Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1152. 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 18-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_o ptfreq no eigen v4.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.35778 0.75221 1.26002 C 1.47739 1.31745 -0.17711 C 1.60021 -1.20451 -0.29241 C 1.60737 -0.82975 1.36015 H 2.05964 1.31229 1.86987 H 0.38332 0.95568 1.67422 H 1.77685 -1.90412 1.42819 H 0.5487 -1.06439 1.59698 C 2.75279 0.80466 -0.79493 C 2.8129 -0.51241 -0.85364 H 1.66235 -2.27775 -0.41764 H 1.44592 2.39622 -0.11311 H 3.5271 1.46956 -1.11739 H 3.64826 -1.07019 -1.22559 C -1.1113 1.13895 -0.5571 O -1.72132 -0.05042 -0.19234 C -1.0029 -1.16383 -0.60186 C 0.27723 -0.70272 -1.26718 C 0.21333 0.82415 -1.22562 H 0.30476 -1.09321 -2.27683 H 0.2388 1.28422 -2.20304 O -1.59684 2.19735 -0.31532 O -1.38686 -2.27167 -0.40396 Add virtual bond connecting atoms C18 and C3 Dist= 3.25D+00. Add virtual bond connecting atoms C19 and C2 Dist= 3.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5489 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.6047 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0782 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5071 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0811 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.7148 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.6945 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5049 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0823 calculate D2E/DX2 analytically ! ! R11 R(3,18) 1.7182 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0898 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3197 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0703 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0711 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3856 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.5168 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.1893 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3869 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.5146 calculate D2E/DX2 analytically ! ! R22 R(17,23) 1.1891 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.5288 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0829 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.9317 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 106.4426 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.9376 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.9045 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 107.617 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.7346 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 108.7563 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 107.8763 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 113.9171 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 112.8561 calculate D2E/DX2 analytically ! ! A11 A(9,2,19) 105.9787 calculate D2E/DX2 analytically ! ! A12 A(12,2,19) 107.5641 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 104.9866 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 109.3845 calculate D2E/DX2 analytically ! ! A15 A(4,3,18) 119.4678 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 111.5082 calculate D2E/DX2 analytically ! ! A17 A(10,3,18) 105.9377 calculate D2E/DX2 analytically ! ! A18 A(11,3,18) 105.5545 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 99.0048 calculate D2E/DX2 analytically ! ! A20 A(1,4,8) 94.2071 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 80.997 calculate D2E/DX2 analytically ! ! A22 A(3,4,8) 99.0509 calculate D2E/DX2 analytically ! ! A23 A(7,4,8) 85.7909 calculate D2E/DX2 analytically ! ! A24 A(2,9,10) 113.35 calculate D2E/DX2 analytically ! ! A25 A(2,9,13) 121.6241 calculate D2E/DX2 analytically ! ! A26 A(10,9,13) 125.0012 calculate D2E/DX2 analytically ! ! A27 A(3,10,9) 113.9338 calculate D2E/DX2 analytically ! ! A28 A(3,10,14) 121.2314 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 124.7959 calculate D2E/DX2 analytically ! ! A30 A(16,15,19) 108.806 calculate D2E/DX2 analytically ! ! A31 A(16,15,22) 122.0506 calculate D2E/DX2 analytically ! ! A32 A(19,15,22) 129.1119 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 112.5403 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 108.8513 calculate D2E/DX2 analytically ! ! A35 A(16,17,23) 122.1097 calculate D2E/DX2 analytically ! ! A36 A(18,17,23) 129.026 calculate D2E/DX2 analytically ! ! A37 A(3,18,17) 108.2198 calculate D2E/DX2 analytically ! ! A38 A(3,18,19) 107.9653 calculate D2E/DX2 analytically ! ! A39 A(3,18,20) 113.8328 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 104.8801 calculate D2E/DX2 analytically ! ! A41 A(17,18,20) 108.7397 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 112.7405 calculate D2E/DX2 analytically ! ! A43 A(2,19,15) 108.334 calculate D2E/DX2 analytically ! ! A44 A(2,19,18) 105.85 calculate D2E/DX2 analytically ! ! A45 A(2,19,21) 114.4073 calculate D2E/DX2 analytically ! ! A46 A(15,19,18) 104.819 calculate D2E/DX2 analytically ! ! A47 A(15,19,21) 109.3226 calculate D2E/DX2 analytically ! ! A48 A(18,19,21) 113.557 calculate D2E/DX2 analytically ! ! A49 L(1,4,7,3,-1) 180.0018 calculate D2E/DX2 analytically ! ! A50 L(1,4,7,3,-2) 180.0017 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -48.638 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.3582 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,19) 69.3072 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 75.1782 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -47.542 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,19) -166.8766 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -170.2614 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 67.0184 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,19) -52.3162 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -10.6186 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,8) -110.4857 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,3) -131.4306 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,8) 128.7024 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,3) 112.8257 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,8) 12.9587 calculate D2E/DX2 analytically ! ! D16 D(1,2,9,10) 59.0698 calculate D2E/DX2 analytically ! ! D17 D(1,2,9,13) -119.2106 calculate D2E/DX2 analytically ! ! D18 D(12,2,9,10) 178.7355 calculate D2E/DX2 analytically ! ! D19 D(12,2,9,13) 0.4551 calculate D2E/DX2 analytically ! ! D20 D(19,2,9,10) -63.7906 calculate D2E/DX2 analytically ! ! D21 D(19,2,9,13) 117.929 calculate D2E/DX2 analytically ! ! D22 D(1,2,19,15) 52.5062 calculate D2E/DX2 analytically ! ! D23 D(1,2,19,18) -59.4671 calculate D2E/DX2 analytically ! ! D24 D(1,2,19,21) 174.7255 calculate D2E/DX2 analytically ! ! D25 D(9,2,19,15) 172.0359 calculate D2E/DX2 analytically ! ! D26 D(9,2,19,18) 60.0626 calculate D2E/DX2 analytically ! ! D27 D(9,2,19,21) -65.7448 calculate D2E/DX2 analytically ! ! D28 D(12,2,19,15) -67.0053 calculate D2E/DX2 analytically ! ! D29 D(12,2,19,18) -178.9786 calculate D2E/DX2 analytically ! ! D30 D(12,2,19,21) 55.214 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,1) 65.7535 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,7) -114.2482 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,8) 161.519 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) -174.475 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) 5.5233 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -78.7095 calculate D2E/DX2 analytically ! ! D37 D(18,3,4,1) -52.7855 calculate D2E/DX2 analytically ! ! D38 D(18,3,4,7) 127.2128 calculate D2E/DX2 analytically ! ! D39 D(18,3,4,8) 42.98 calculate D2E/DX2 analytically ! ! D40 D(4,3,10,9) -65.3102 calculate D2E/DX2 analytically ! ! D41 D(4,3,10,14) 112.5259 calculate D2E/DX2 analytically ! ! D42 D(11,3,10,9) 176.3432 calculate D2E/DX2 analytically ! ! D43 D(11,3,10,14) -5.8206 calculate D2E/DX2 analytically ! ! D44 D(18,3,10,9) 61.9949 calculate D2E/DX2 analytically ! ! D45 D(18,3,10,14) -120.1689 calculate D2E/DX2 analytically ! ! D46 D(4,3,18,17) -51.81 calculate D2E/DX2 analytically ! ! D47 D(4,3,18,19) 61.203 calculate D2E/DX2 analytically ! ! D48 D(4,3,18,20) -172.8181 calculate D2E/DX2 analytically ! ! D49 D(10,3,18,17) -169.8603 calculate D2E/DX2 analytically ! ! D50 D(10,3,18,19) -56.8473 calculate D2E/DX2 analytically ! ! D51 D(10,3,18,20) 69.1316 calculate D2E/DX2 analytically ! ! D52 D(11,3,18,17) 71.7626 calculate D2E/DX2 analytically ! ! D53 D(11,3,18,19) -175.2244 calculate D2E/DX2 analytically ! ! D54 D(11,3,18,20) -49.2455 calculate D2E/DX2 analytically ! ! D55 D(2,9,10,3) -0.0295 calculate D2E/DX2 analytically ! ! D56 D(2,9,10,14) -177.7763 calculate D2E/DX2 analytically ! ! D57 D(13,9,10,3) 178.1829 calculate D2E/DX2 analytically ! ! D58 D(13,9,10,14) 0.4361 calculate D2E/DX2 analytically ! ! D59 D(19,15,16,17) -3.4647 calculate D2E/DX2 analytically ! ! D60 D(22,15,16,17) 178.4011 calculate D2E/DX2 analytically ! ! D61 D(16,15,19,2) -110.1208 calculate D2E/DX2 analytically ! ! D62 D(16,15,19,18) 2.5413 calculate D2E/DX2 analytically ! ! D63 D(16,15,19,21) 124.6046 calculate D2E/DX2 analytically ! ! D64 D(22,15,19,2) 67.841 calculate D2E/DX2 analytically ! ! D65 D(22,15,19,18) -179.4969 calculate D2E/DX2 analytically ! ! D66 D(22,15,19,21) -57.4336 calculate D2E/DX2 analytically ! ! D67 D(15,16,17,18) 2.8991 calculate D2E/DX2 analytically ! ! D68 D(15,16,17,23) -178.3012 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,3) 113.9398 calculate D2E/DX2 analytically ! ! D70 D(16,17,18,19) -1.1127 calculate D2E/DX2 analytically ! ! D71 D(16,17,18,20) -121.9434 calculate D2E/DX2 analytically ! ! D72 D(23,17,18,3) -64.7514 calculate D2E/DX2 analytically ! ! D73 D(23,17,18,19) -179.804 calculate D2E/DX2 analytically ! ! D74 D(23,17,18,20) 59.3653 calculate D2E/DX2 analytically ! ! D75 D(3,18,19,2) -1.6521 calculate D2E/DX2 analytically ! ! D76 D(3,18,19,15) -116.0677 calculate D2E/DX2 analytically ! ! D77 D(3,18,19,21) 124.6747 calculate D2E/DX2 analytically ! ! D78 D(17,18,19,2) 113.5776 calculate D2E/DX2 analytically ! ! D79 D(17,18,19,15) -0.838 calculate D2E/DX2 analytically ! ! D80 D(17,18,19,21) -120.0956 calculate D2E/DX2 analytically ! ! D81 D(20,18,19,2) -128.271 calculate D2E/DX2 analytically ! ! D82 D(20,18,19,15) 117.3134 calculate D2E/DX2 analytically ! ! D83 D(20,18,19,21) -1.9442 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 1.357780 0.752208 1.260023 2 6 0 1.477395 1.317449 -0.177108 3 6 0 1.600209 -1.204508 -0.292405 4 6 0 1.607372 -0.829755 1.360150 5 1 0 2.059637 1.312291 1.869869 6 1 0 0.383322 0.955683 1.674215 7 1 0 1.776847 -1.904122 1.428186 8 1 0 0.548703 -1.064389 1.596985 9 6 0 2.752785 0.804657 -0.794928 10 6 0 2.812895 -0.512413 -0.853637 11 1 0 1.662348 -2.277747 -0.417643 12 1 0 1.445919 2.396221 -0.113114 13 1 0 3.527100 1.469563 -1.117390 14 1 0 3.648260 -1.070190 -1.225586 15 6 0 -1.111302 1.138954 -0.557098 16 8 0 -1.721319 -0.050416 -0.192339 17 6 0 -1.002897 -1.163826 -0.601858 18 6 0 0.277232 -0.702721 -1.267177 19 6 0 0.213334 0.824153 -1.225624 20 1 0 0.304759 -1.093212 -2.276831 21 1 0 0.238800 1.284223 -2.203043 22 8 0 -1.596836 2.197346 -0.315322 23 8 0 -1.386862 -2.271670 -0.403955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548919 0.000000 3 C 2.509491 2.527577 0.000000 4 C 1.604659 2.643963 1.694530 0.000000 5 H 1.085453 2.128179 3.349743 2.247825 0.000000 6 H 1.078205 2.180657 3.164623 2.187401 1.724958 7 H 2.694436 3.611808 1.865769 1.089778 3.258890 8 H 2.016972 3.111756 2.166817 1.109921 2.829487 9 C 2.484274 1.507076 2.370170 2.937284 2.799874 10 C 2.860802 2.364244 1.504853 2.540639 3.363693 11 H 3.476774 3.607977 1.082307 2.293524 4.275386 12 H 2.143840 1.081126 3.608490 3.550140 2.341747 13 H 3.297368 2.260212 3.397670 3.887213 3.331951 14 H 3.840011 3.393049 2.254635 3.302888 4.216845 15 C 3.089963 2.622519 3.593629 3.865597 3.996883 16 O 3.497773 3.478945 3.517740 3.754700 4.517223 17 C 3.565191 3.533976 2.621751 3.282466 4.649699 18 C 3.109846 2.590315 1.718208 2.947585 4.132590 19 C 2.737403 1.714812 2.628647 3.371199 3.637196 20 H 4.125987 3.405172 2.372451 3.872188 5.105014 21 H 3.678041 2.374792 3.420198 4.363283 4.461485 22 O 3.646902 3.200659 4.668430 4.715665 4.350653 23 O 4.409731 4.597521 3.173936 3.762528 5.467486 6 7 8 9 10 6 H 0.000000 7 H 3.190756 0.000000 8 H 2.028301 1.497326 0.000000 9 C 3.425468 3.637606 3.751341 0.000000 10 C 3.801075 2.866525 3.381833 1.319748 0.000000 11 H 4.057936 1.886741 2.602147 3.291294 2.151802 12 H 2.529586 4.580182 3.962985 2.169296 3.298052 13 H 4.235619 4.574395 4.760209 1.070347 2.123178 14 H 4.813816 3.352631 4.192159 2.121884 1.071119 15 C 2.691886 4.641451 3.500058 3.885806 4.267818 16 O 2.987604 4.277791 3.063139 4.594766 4.605416 17 C 3.405060 3.520809 2.693002 4.244685 3.879175 18 C 3.378365 3.310165 2.899642 2.936592 2.576203 19 C 2.907794 4.114701 3.412651 2.575790 2.946609 20 H 4.451394 4.068386 3.881596 3.433770 2.941693 21 H 3.893836 5.071189 4.477972 2.921112 3.416836 22 O 3.069367 5.589597 4.347318 4.592255 5.203682 23 O 4.227074 3.674355 3.034419 5.172362 4.575495 11 12 13 14 15 11 H 0.000000 12 H 4.688876 0.000000 13 H 4.243734 2.489694 0.000000 14 H 2.460653 4.254868 2.544942 0.000000 15 C 4.403002 2.883959 4.683802 5.289671 0.000000 16 O 4.057212 4.002962 5.541837 5.562367 1.385558 17 C 2.894527 4.348506 5.265110 4.693726 2.305764 18 C 2.262954 3.507297 3.911892 3.391253 2.413297 19 C 3.517706 2.286557 3.377768 3.922659 1.516801 20 H 2.588967 4.261462 4.277335 3.504946 3.153613 21 H 4.231049 2.657344 3.467839 4.257123 2.133779 22 O 5.537076 3.055944 5.237146 6.246311 1.189283 23 O 3.049247 5.467946 6.217140 5.241287 3.425162 16 17 18 19 20 16 O 0.000000 17 C 1.386910 0.000000 18 C 2.361140 1.514594 0.000000 19 C 2.361235 2.412542 1.528775 0.000000 20 H 3.088288 2.126143 1.082886 2.188534 0.000000 21 H 3.109061 3.177822 2.196649 1.080584 2.379494 22 O 2.254563 3.425251 3.581696 2.447657 4.276839 23 O 2.256239 1.189081 2.444578 3.580486 2.785320 21 22 23 21 H 0.000000 22 O 2.786906 0.000000 23 O 4.303937 4.474824 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 -1.074707 -0.744655 1.461794 2 6 0 -1.071221 -1.308152 0.019016 3 6 0 -1.201021 1.213138 -0.103017 4 6 0 -1.342351 0.835449 1.542828 5 1 0 -1.820829 -1.310425 2.010806 6 1 0 -0.136509 -0.942423 1.954945 7 1 0 -1.524090 1.908553 1.597900 8 1 0 -0.308505 1.076646 1.866724 9 6 0 -2.294547 -0.802703 -0.701592 10 6 0 -2.358443 0.514043 -0.763490 11 1 0 -1.259797 2.286162 -0.231677 12 1 0 -1.037898 -2.386803 0.084098 13 1 0 -3.035045 -1.472137 -1.087811 14 1 0 -3.163904 1.066947 -1.202609 15 6 0 1.538780 -1.111915 -0.145277 16 8 0 2.108524 0.080811 0.270132 17 6 0 1.418977 1.190174 -0.196085 18 6 0 0.201404 0.721800 -0.965590 19 6 0 0.271904 -0.804689 -0.920728 20 1 0 0.254873 1.113871 -1.973590 21 1 0 0.330476 -1.263203 -1.897455 22 8 0 2.009749 -2.167504 0.134570 23 8 0 1.777800 2.300178 0.034238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2338839 0.8727790 0.6662763 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 471.3820448417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.216283497761E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.32D-02 Max=1.25D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.64D-05 Max=6.80D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.80D-05 Max=1.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=5.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.81D-08 Max=6.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.24D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=1.90D-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 -- -1.57275 -1.48240 -1.45569 -1.40191 -1.21767 Alpha occ. eigenvalues -- -1.17771 -1.16413 -0.98292 -0.88624 -0.88366 Alpha occ. eigenvalues -- -0.84643 -0.79484 -0.68617 -0.67917 -0.66650 Alpha occ. eigenvalues -- -0.65955 -0.64239 -0.59310 -0.58121 -0.57588 Alpha occ. eigenvalues -- -0.55280 -0.54539 -0.53869 -0.51925 -0.49650 Alpha occ. eigenvalues -- -0.49331 -0.46766 -0.46250 -0.44974 -0.43839 Alpha occ. eigenvalues -- -0.42842 -0.41315 -0.39573 -0.38132 Alpha virt. eigenvalues -- 0.00844 0.02789 0.03738 0.05390 0.05488 Alpha virt. eigenvalues -- 0.07326 0.08688 0.09679 0.10294 0.10670 Alpha virt. eigenvalues -- 0.11371 0.12613 0.13504 0.13707 0.14256 Alpha virt. eigenvalues -- 0.14299 0.14999 0.15084 0.15338 0.16356 Alpha virt. eigenvalues -- 0.16509 0.16847 0.18006 0.18612 0.19963 Alpha virt. eigenvalues -- 0.20112 0.21972 0.22488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.068175 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.048156 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122237 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.202498 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.906634 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.905373 7 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.789914 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.967759 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.168688 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148313 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902293 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.886124 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858473 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861193 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.673398 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.271345 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.671336 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.171550 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.168465 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859842 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857044 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.244651 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.246540 Mulliken charges: 1 1 C -0.068175 2 C -0.048156 3 C -0.122237 4 C -0.202498 5 H 0.093366 6 H 0.094627 7 H 0.210086 8 H 0.032241 9 C -0.168688 10 C -0.148313 11 H 0.097707 12 H 0.113876 13 H 0.141527 14 H 0.138807 15 C 0.326602 16 O -0.271345 17 C 0.328664 18 C -0.171550 19 C -0.168465 20 H 0.140158 21 H 0.142956 22 O -0.244651 23 O -0.246540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119818 2 C 0.065721 3 C -0.024530 4 C 0.039829 9 C -0.027161 10 C -0.009506 15 C 0.326602 16 O -0.271345 17 C 0.328664 18 C -0.031392 19 C -0.025508 22 O -0.244651 23 O -0.246540 APT charges: 1 1 C -0.068175 2 C -0.048156 3 C -0.122237 4 C -0.202498 5 H 0.093366 6 H 0.094627 7 H 0.210086 8 H 0.032241 9 C -0.168688 10 C -0.148313 11 H 0.097707 12 H 0.113876 13 H 0.141527 14 H 0.138807 15 C 0.326602 16 O -0.271345 17 C 0.328664 18 C -0.171550 19 C -0.168465 20 H 0.140158 21 H 0.142956 22 O -0.244651 23 O -0.246540 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.119818 2 C 0.065721 3 C -0.024530 4 C 0.039829 9 C -0.027161 10 C -0.009506 15 C 0.326602 16 O -0.271345 17 C 0.328664 18 C -0.031392 19 C -0.025508 22 O -0.244651 23 O -0.246540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8722 Y= -0.0614 Z= -1.6357 Tot= 4.2039 N-N= 4.713820448417D+02 E-N=-8.443993434264D+02 KE=-4.725517388321D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 56.447 -1.545 97.315 5.408 -1.836 46.602 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 0.047333854 -0.044713620 -0.011528375 2 6 -0.026225576 -0.033073051 -0.031584955 3 6 -0.018927502 0.035853198 -0.027638177 4 6 -0.095885042 0.039823164 -0.129890471 5 1 0.019910282 0.007781327 0.013291633 6 1 -0.028074830 0.001664003 0.006664923 7 1 0.063193928 -0.003234610 0.050588190 8 1 -0.028185724 -0.001687589 0.014050285 9 6 -0.027692336 0.024912792 0.010593113 10 6 -0.026665008 -0.029227547 0.010308266 11 1 -0.003934811 -0.019903076 -0.004053673 12 1 -0.004207820 0.022562498 -0.002531431 13 1 0.009676221 0.014414436 -0.004862503 14 1 0.011375062 -0.012461237 -0.006179042 15 6 0.057883205 -0.053131867 -0.021633616 16 8 -0.039224382 -0.002684554 0.017490614 17 6 0.051596166 0.059475018 -0.020255680 18 6 0.045185474 0.003353316 0.063838844 19 6 0.045594735 -0.006782220 0.065605427 20 1 0.012107528 -0.010587105 -0.014692985 21 1 0.011177864 0.012318093 -0.014508206 22 8 -0.040378621 0.052732507 0.019066739 23 8 -0.035632666 -0.057403876 0.017861082 ------------------------------------------------------------------- Cartesian Forces: Max 0.129890471 RMS 0.035974750 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077680881 RMS 0.017082676 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 --- 0.00021 0.00318 0.00689 0.00946 0.01041 Eigenvalues --- 0.01292 0.01367 0.01623 0.02155 0.02245 Eigenvalues --- 0.02499 0.02511 0.02965 0.03311 0.03498 Eigenvalues --- 0.03614 0.03830 0.04000 0.04191 0.04506 Eigenvalues --- 0.04875 0.04987 0.05240 0.05895 0.06270 Eigenvalues --- 0.06412 0.07325 0.07492 0.08150 0.08436 Eigenvalues --- 0.09488 0.10456 0.10594 0.11689 0.12784 Eigenvalues --- 0.13829 0.14692 0.17247 0.17870 0.20572 Eigenvalues --- 0.22268 0.22291 0.30147 0.31352 0.31548 Eigenvalues --- 0.32418 0.33171 0.37368 0.37635 0.37743 Eigenvalues --- 0.38597 0.39675 0.39733 0.40420 0.41092 Eigenvalues --- 0.41706 0.42233 0.43517 0.44980 0.60339 Eigenvalues --- 0.76230 1.34152 1.35124 Eigenvectors required to have negative eigenvalues: D13 D15 D11 D32 D38 1 0.27913 0.26170 0.25126 -0.23089 -0.22952 D12 D35 D14 D33 D39 1 0.21516 -0.20998 0.19773 -0.19017 -0.18879 RFO step: Lambda0=8.806786094D-03 Lambda=-1.52273525D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.05209967 RMS(Int)= 0.00276667 Iteration 2 RMS(Cart)= 0.00273267 RMS(Int)= 0.00024234 Iteration 3 RMS(Cart)= 0.00000829 RMS(Int)= 0.00024216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92703 -0.02005 0.00000 -0.01614 -0.01606 2.91097 R2 3.03237 -0.04340 0.00000 -0.06360 -0.06362 2.96874 R3 2.05121 0.02436 0.00000 0.01982 0.01982 2.07103 R4 2.03751 0.02825 0.00000 0.02553 0.02553 2.06304 R5 2.84796 -0.01981 0.00000 -0.01066 -0.01100 2.83696 R6 2.04303 0.02249 0.00000 0.02044 0.02044 2.06347 R7 3.24052 -0.07220 0.00000 -0.12043 -0.12042 3.12011 R8 3.20220 -0.03443 0.00000 -0.03806 -0.03809 3.16410 R9 2.84376 -0.01941 0.00000 -0.00675 -0.00661 2.83715 R10 2.04526 0.01998 0.00000 0.01881 0.01881 2.06407 R11 3.24694 -0.07768 0.00000 -0.14438 -0.14423 3.10272 R12 2.05938 0.01617 0.00000 0.01099 0.01099 2.07038 R13 2.09745 0.03024 0.00000 0.01352 0.01352 2.11097 R14 2.49396 0.03092 0.00000 0.01482 0.01458 2.50854 R15 2.02266 0.01742 0.00000 0.01278 0.01278 2.03544 R16 2.02412 0.01751 0.00000 0.01282 0.01282 2.03694 R17 2.61832 0.01011 0.00000 0.00605 0.00601 2.62433 R18 2.86634 0.00510 0.00000 -0.00020 -0.00027 2.86607 R19 2.24742 0.06729 0.00000 0.02024 0.02024 2.26766 R20 2.62088 0.00945 0.00000 0.00550 0.00554 2.62642 R21 2.86217 0.00605 0.00000 0.00207 0.00214 2.86431 R22 2.24704 0.06796 0.00000 0.02017 0.02017 2.26721 R23 2.88897 0.00448 0.00000 0.01474 0.01497 2.90393 R24 2.04636 0.01782 0.00000 0.01797 0.01797 2.06433 R25 2.04201 0.01863 0.00000 0.01709 0.01709 2.05910 A1 1.98848 -0.00004 0.00000 0.00360 0.00298 1.99146 A2 1.85777 0.00348 0.00000 0.01454 0.01443 1.87220 A3 1.93623 -0.00275 0.00000 -0.01583 -0.01550 1.92073 A4 1.95310 0.00110 0.00000 0.00498 0.00523 1.95833 A5 1.87827 -0.00468 0.00000 -0.00920 -0.00933 1.86894 A6 1.84542 0.00319 0.00000 0.00164 0.00167 1.84709 A7 1.89816 0.00892 0.00000 0.01875 0.01838 1.91653 A8 1.88280 0.00554 0.00000 0.01111 0.01119 1.89399 A9 1.98823 -0.01861 0.00000 -0.04728 -0.04712 1.94111 A10 1.96971 -0.00374 0.00000 -0.00379 -0.00396 1.96575 A11 1.84968 0.00118 0.00000 0.00215 0.00218 1.85186 A12 1.87735 0.00593 0.00000 0.01746 0.01761 1.89495 A13 1.83236 0.00916 0.00000 -0.00981 -0.00953 1.82283 A14 1.90912 0.00952 0.00000 0.00766 0.00794 1.91706 A15 2.08511 -0.02670 0.00000 -0.02714 -0.02758 2.05753 A16 1.94618 -0.00479 0.00000 -0.00326 -0.00364 1.94255 A17 1.84896 0.00466 0.00000 0.01531 0.01518 1.86415 A18 1.84227 0.00775 0.00000 0.01725 0.01741 1.85968 A19 1.72796 0.01837 0.00000 0.01462 0.01383 1.74179 A20 1.64422 0.00580 0.00000 0.04676 0.04589 1.69012 A21 1.41366 0.04578 0.00000 0.05896 0.05923 1.47289 A22 1.72876 0.00562 0.00000 0.03556 0.03469 1.76345 A23 1.49733 0.01591 0.00000 0.06612 0.06478 1.56211 A24 1.97833 -0.00467 0.00000 -0.00300 -0.00348 1.97485 A25 2.12274 -0.00234 0.00000 -0.00324 -0.00299 2.11975 A26 2.18168 0.00694 0.00000 0.00625 0.00649 2.18817 A27 1.98852 -0.00311 0.00000 -0.00118 -0.00123 1.98729 A28 2.11589 -0.00225 0.00000 -0.00331 -0.00330 2.11259 A29 2.17810 0.00531 0.00000 0.00425 0.00427 2.18237 A30 1.89902 0.01120 0.00000 0.01288 0.01279 1.91181 A31 2.13019 -0.02315 0.00000 -0.02816 -0.02812 2.10207 A32 2.25343 0.01202 0.00000 0.01540 0.01544 2.26887 A33 1.96420 -0.01632 0.00000 -0.01532 -0.01529 1.94891 A34 1.89981 0.01052 0.00000 0.01239 0.01251 1.91232 A35 2.13122 -0.02353 0.00000 -0.02852 -0.02859 2.10262 A36 2.25193 0.01305 0.00000 0.01626 0.01619 2.26812 A37 1.88879 0.00007 0.00000 0.01108 0.01130 1.90009 A38 1.88435 0.00361 0.00000 0.01183 0.01183 1.89618 A39 1.98676 -0.00750 0.00000 -0.01446 -0.01459 1.97216 A40 1.83050 -0.00235 0.00000 -0.00517 -0.00547 1.82503 A41 1.89786 0.00436 0.00000 0.00069 0.00067 1.89854 A42 1.96769 0.00211 0.00000 -0.00267 -0.00248 1.96521 A43 1.89079 -0.00103 0.00000 0.00346 0.00325 1.89403 A44 1.84743 0.00737 0.00000 0.00690 0.00690 1.85433 A45 1.99678 -0.00810 0.00000 -0.01020 -0.01002 1.98677 A46 1.82944 -0.00301 0.00000 -0.00504 -0.00492 1.82451 A47 1.90804 0.00470 0.00000 0.00583 0.00586 1.91390 A48 1.98194 0.00036 0.00000 -0.00045 -0.00056 1.98138 A49 3.14162 0.06416 0.00000 0.07358 0.07306 3.21468 A50 3.14162 -0.03360 0.00000 -0.12895 -0.12938 3.01224 D1 -0.84889 -0.00489 0.00000 0.05870 0.05858 -0.79031 D2 -2.99077 -0.00910 0.00000 0.04523 0.04496 -2.94580 D3 1.20964 -0.00885 0.00000 0.04489 0.04445 1.25409 D4 1.31211 -0.00097 0.00000 0.07803 0.07808 1.39018 D5 -0.82977 -0.00518 0.00000 0.06457 0.06446 -0.76531 D6 -2.91255 -0.00494 0.00000 0.06423 0.06395 -2.84860 D7 -2.97162 0.00335 0.00000 0.08014 0.08017 -2.89145 D8 1.16969 -0.00085 0.00000 0.06667 0.06655 1.23624 D9 -0.91309 -0.00061 0.00000 0.06633 0.06604 -0.84705 D10 -0.18533 0.00916 0.00000 -0.06204 -0.06230 -0.24763 D11 -1.92834 0.00056 0.00000 -0.10784 -0.10820 -2.03654 D12 -2.29390 0.00378 0.00000 -0.08760 -0.08770 -2.38160 D13 2.24628 -0.00482 0.00000 -0.13340 -0.13361 2.11267 D14 1.96918 0.00213 0.00000 -0.08678 -0.08696 1.88223 D15 0.22617 -0.00647 0.00000 -0.13258 -0.13286 0.09331 D16 1.03096 -0.01078 0.00000 -0.02746 -0.02762 1.00334 D17 -2.08062 -0.00860 0.00000 -0.02818 -0.02831 -2.10892 D18 3.11952 -0.00013 0.00000 -0.00318 -0.00335 3.11618 D19 0.00794 0.00205 0.00000 -0.00390 -0.00403 0.00391 D20 -1.11336 0.00578 0.00000 0.01729 0.01725 -1.09611 D21 2.05825 0.00796 0.00000 0.01657 0.01656 2.07481 D22 0.91641 -0.00093 0.00000 0.01421 0.01412 0.93053 D23 -1.03790 -0.00053 0.00000 0.01518 0.01503 -1.02286 D24 3.04953 -0.00113 0.00000 0.01740 0.01730 3.06683 D25 3.00259 0.00010 0.00000 0.01143 0.01135 3.01394 D26 1.04829 0.00051 0.00000 0.01241 0.01226 1.06055 D27 -1.14746 -0.00009 0.00000 0.01463 0.01452 -1.13294 D28 -1.16946 -0.00054 0.00000 0.01730 0.01727 -1.15219 D29 -3.12377 -0.00013 0.00000 0.01828 0.01818 -3.10558 D30 0.96367 -0.00073 0.00000 0.02050 0.02045 0.98411 D31 1.14762 -0.01180 0.00000 0.03395 0.03396 1.18158 D32 -1.99401 0.02181 0.00000 0.16290 0.16334 -1.83066 D33 2.81904 -0.00162 0.00000 0.09081 0.09074 2.90978 D34 -3.04516 -0.00746 0.00000 0.02854 0.02837 -3.01680 D35 0.09640 0.02614 0.00000 0.15749 0.15775 0.25415 D36 -1.37374 0.00272 0.00000 0.08540 0.08515 -1.28859 D37 -0.92128 -0.00874 0.00000 0.03837 0.03812 -0.88316 D38 2.22028 0.02486 0.00000 0.16733 0.16750 2.38778 D39 0.75014 0.00144 0.00000 0.09523 0.09490 0.84504 D40 -1.13988 0.01658 0.00000 0.01354 0.01376 -1.12612 D41 1.96395 0.01555 0.00000 0.00697 0.00718 1.97112 D42 3.07777 0.00228 0.00000 0.01190 0.01177 3.08954 D43 -0.10159 0.00124 0.00000 0.00533 0.00519 -0.09640 D44 1.08202 -0.00714 0.00000 -0.01548 -0.01574 1.06628 D45 -2.09734 -0.00818 0.00000 -0.02206 -0.02232 -2.11966 D46 -0.90425 0.00017 0.00000 0.00469 0.00455 -0.89970 D47 1.06819 -0.00073 0.00000 0.01000 0.00983 1.07803 D48 -3.01625 -0.00056 0.00000 0.00531 0.00522 -3.01103 D49 -2.96462 0.00118 0.00000 0.02234 0.02222 -2.94240 D50 -0.99217 0.00028 0.00000 0.02765 0.02750 -0.96467 D51 1.20657 0.00045 0.00000 0.02296 0.02288 1.22945 D52 1.25249 0.00077 0.00000 0.01067 0.01040 1.26290 D53 -3.05824 -0.00013 0.00000 0.01597 0.01568 -3.04256 D54 -0.85950 0.00004 0.00000 0.01128 0.01107 -0.84843 D55 -0.00052 0.00328 0.00000 -0.00329 -0.00341 -0.00392 D56 -3.10278 0.00456 0.00000 0.00375 0.00368 -3.09911 D57 3.10988 0.00082 0.00000 -0.00274 -0.00289 3.10699 D58 0.00761 0.00210 0.00000 0.00430 0.00419 0.01180 D59 -0.06047 0.00088 0.00000 -0.00494 -0.00501 -0.06548 D60 3.11369 -0.00158 0.00000 -0.00899 -0.00890 3.10479 D61 -1.92197 -0.00621 0.00000 0.00585 0.00598 -1.91599 D62 0.04435 0.00031 0.00000 0.01280 0.01287 0.05723 D63 2.17476 0.00149 0.00000 0.01244 0.01246 2.18722 D64 1.18405 -0.00438 0.00000 0.00920 0.00928 1.19333 D65 -3.13281 0.00214 0.00000 0.01615 0.01618 -3.11664 D66 -1.00241 0.00332 0.00000 0.01579 0.01576 -0.98665 D67 0.05060 -0.00138 0.00000 -0.00510 -0.00513 0.04547 D68 -3.11194 0.00020 0.00000 0.00103 0.00088 -3.11106 D69 1.98863 0.00389 0.00000 0.02821 0.02825 2.01687 D70 -0.01942 0.00088 0.00000 0.01225 0.01230 -0.00712 D71 -2.12831 -0.00253 0.00000 0.01789 0.01788 -2.11044 D72 -1.13013 0.00275 0.00000 0.02224 0.02220 -1.10792 D73 -3.13817 -0.00027 0.00000 0.00627 0.00625 -3.13192 D74 1.03612 -0.00367 0.00000 0.01192 0.01183 1.04795 D75 -0.02883 -0.00051 0.00000 -0.02543 -0.02573 -0.05457 D76 -2.02576 -0.00115 0.00000 -0.03002 -0.03012 -2.05589 D77 2.17598 -0.00513 0.00000 -0.03362 -0.03378 2.14220 D78 1.98230 0.00005 0.00000 -0.00999 -0.01016 1.97215 D79 -0.01463 -0.00059 0.00000 -0.01459 -0.01455 -0.02917 D80 -2.09606 -0.00457 0.00000 -0.01819 -0.01821 -2.11427 D81 -2.23875 0.00496 0.00000 -0.01376 -0.01399 -2.25274 D82 2.04751 0.00432 0.00000 -0.01835 -0.01838 2.02912 D83 -0.03393 0.00034 0.00000 -0.02196 -0.02204 -0.05597 Item Value Threshold Converged? Maximum Force 0.077681 0.000450 NO RMS Force 0.017083 0.000300 NO Maximum Displacement 0.274940 0.001800 NO RMS Displacement 0.052286 0.001200 NO Predicted change in Energy=-5.705550D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296049 0.721283 1.217558 2 6 0 1.473504 1.314683 -0.192859 3 6 0 1.579566 -1.204751 -0.324112 4 6 0 1.583322 -0.820706 1.305617 5 1 0 1.932043 1.300504 1.896605 6 1 0 0.272207 0.876987 1.563023 7 1 0 1.922339 -1.854044 1.438316 8 1 0 0.551800 -1.131486 1.600969 9 6 0 2.746786 0.804496 -0.802965 10 6 0 2.797843 -0.520138 -0.872908 11 1 0 1.642647 -2.287912 -0.449866 12 1 0 1.451204 2.403708 -0.116245 13 1 0 3.529489 1.475950 -1.113921 14 1 0 3.636279 -1.088571 -1.241397 15 6 0 -1.070014 1.161873 -0.545476 16 8 0 -1.698783 -0.013344 -0.155468 17 6 0 -0.979198 -1.135316 -0.549215 18 6 0 0.304701 -0.702317 -1.228584 19 6 0 0.257669 0.833409 -1.200936 20 1 0 0.317639 -1.103669 -2.244496 21 1 0 0.300315 1.287724 -2.190414 22 8 0 -1.575792 2.226164 -0.318627 23 8 0 -1.396135 -2.236745 -0.320234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540419 0.000000 3 C 2.483291 2.525079 0.000000 4 C 1.570990 2.611011 1.674372 0.000000 5 H 1.095943 2.139234 3.366322 2.229440 0.000000 6 H 1.091715 2.172053 3.099048 2.160427 1.745193 7 H 2.659564 3.592077 1.909247 1.095596 3.187679 8 H 2.033142 3.170348 2.183485 1.117075 2.811947 9 C 2.488790 1.501256 2.372504 2.905348 2.863129 10 C 2.857719 2.362818 1.501356 2.512244 3.425573 11 H 3.457700 3.615710 1.092260 2.288654 4.297256 12 H 2.152593 1.091944 3.616719 3.526470 2.345171 13 H 3.315656 2.258636 3.407661 3.862170 3.412607 14 H 3.846909 3.398920 2.254990 3.282327 4.296412 15 C 2.983398 2.572387 3.559521 3.794385 3.872380 16 O 3.375484 3.439253 3.492200 3.682230 4.372653 17 C 3.427126 3.485001 2.569585 3.178977 4.515593 18 C 2.998836 2.550905 1.641887 2.840962 4.052942 19 C 2.634372 1.651090 2.582698 3.282721 3.551966 20 H 4.034049 3.375450 2.300120 3.779594 5.053223 21 H 3.595360 2.316749 3.366303 4.279465 4.400730 22 O 3.587757 3.185093 4.661276 4.679913 4.250765 23 O 4.285159 4.567679 3.149575 3.677734 5.338845 6 7 8 9 10 6 H 0.000000 7 H 3.193278 0.000000 8 H 2.028196 1.557859 0.000000 9 C 3.424426 3.573638 3.787465 0.000000 10 C 3.776844 2.808481 3.396840 1.327461 0.000000 11 H 3.993297 1.957473 2.594840 3.302543 2.153710 12 H 2.557508 4.557091 4.031792 2.169700 3.306788 13 H 4.258482 4.492850 4.799582 1.077111 2.139570 14 H 4.800539 3.271758 4.194628 2.137082 1.077903 15 C 2.515648 4.688856 3.535110 3.842133 4.230448 16 O 2.762373 4.363582 3.066013 4.566311 4.581615 17 C 3.174418 3.589675 2.639556 4.208351 3.840476 18 C 3.207542 3.324994 2.872562 2.900934 2.524966 19 C 2.764340 4.118152 3.434821 2.520897 2.896925 20 H 4.292116 4.086714 3.852688 3.408792 2.893643 21 H 3.775947 5.066493 4.504487 2.853725 3.352884 22 O 2.962428 5.654367 4.414217 4.576069 5.194043 23 O 4.003168 3.775080 2.950774 5.161974 4.565264 11 12 13 14 15 11 H 0.000000 12 H 4.707361 0.000000 13 H 4.262370 2.485028 0.000000 14 H 2.457541 4.270425 2.569906 0.000000 15 C 4.389612 2.843050 4.645127 5.262889 0.000000 16 O 4.052837 3.970654 5.520096 5.549616 1.388737 17 C 2.865732 4.314975 5.240788 4.667326 2.298987 18 C 2.215991 3.492729 3.893231 3.353919 2.414888 19 C 3.496415 2.250982 3.335452 3.887242 1.516661 20 H 2.525624 4.256303 4.271839 3.466959 3.153559 21 H 4.197206 2.621477 3.409081 4.204291 2.144635 22 O 5.545490 3.038945 5.221035 6.245371 1.199994 23 O 3.041977 5.448188 6.218988 5.243285 3.421651 16 17 18 19 20 16 O 0.000000 17 C 1.389841 0.000000 18 C 2.374912 1.515727 0.000000 19 C 2.374383 2.414634 1.536694 0.000000 20 H 3.101419 2.134659 1.092396 2.201110 0.000000 21 H 3.135310 3.194027 2.210293 1.089627 2.392067 22 O 2.248810 3.421790 3.597259 2.465728 4.287405 23 O 2.249945 1.199756 2.464227 3.596741 2.814901 21 22 23 21 H 0.000000 22 O 2.811411 0.000000 23 O 4.335596 4.466524 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946671 -0.694363 1.463879 2 6 0 -1.029034 -1.321885 0.059485 3 6 0 -1.208818 1.189437 -0.132776 4 6 0 -1.287665 0.838685 1.502546 5 1 0 -1.599238 -1.280501 2.120910 6 1 0 0.061635 -0.808864 1.866434 7 1 0 -1.666349 1.862656 1.594264 8 1 0 -0.283997 1.189552 1.845180 9 6 0 -2.283486 -0.866849 -0.628309 10 6 0 -2.373262 0.453658 -0.730077 11 1 0 -1.299840 2.267120 -0.285571 12 1 0 -0.975888 -2.407782 0.161190 13 1 0 -3.026392 -1.570153 -0.965385 14 1 0 -3.208555 0.986273 -1.154910 15 6 0 1.523513 -1.091735 -0.161220 16 8 0 2.092355 0.111436 0.235506 17 6 0 1.359246 1.200611 -0.220464 18 6 0 0.128228 0.711415 -0.957153 19 6 0 0.223041 -0.821015 -0.893163 20 1 0 0.156923 1.091383 -1.980935 21 1 0 0.248169 -1.296516 -1.873242 22 8 0 2.050335 -2.133778 0.115532 23 8 0 1.727682 2.319728 0.005910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2515646 0.8950689 0.6764615 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6878441278 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.008736 -0.011237 -0.009462 Ang= 1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.347119970216E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 0.046222153 -0.029365868 0.002687427 2 6 -0.025071317 -0.021064664 -0.028645946 3 6 -0.017370212 0.025093693 -0.018201532 4 6 -0.091701265 0.012444305 -0.117691187 5 1 0.013546528 0.005306572 0.010265833 6 1 -0.020085688 0.001430779 0.003446408 7 1 0.057091315 0.012461465 0.044388835 8 1 -0.019104097 -0.003439043 0.011040090 9 6 -0.016670510 0.015277652 0.008064118 10 6 -0.016046389 -0.018732543 0.006516221 11 1 -0.003011740 -0.014824686 -0.001081735 12 1 -0.002706554 0.016366013 -0.001609588 13 1 0.006459734 0.010107542 -0.003245597 14 1 0.007423765 -0.008837239 -0.004547496 15 6 0.039684154 -0.033125215 -0.014900945 16 8 -0.028639823 -0.001636043 0.011737522 17 6 0.036008446 0.036719445 -0.015510873 18 6 0.035152953 0.001682614 0.051611243 19 6 0.034520042 -0.004498726 0.052770790 20 1 0.008419314 -0.007378141 -0.011112265 21 1 0.008244408 0.008355975 -0.010772595 22 8 -0.027443334 0.031851929 0.011920160 23 8 -0.024921883 -0.034195815 0.012871113 ------------------------------------------------------------------- Cartesian Forces: Max 0.117691187 RMS 0.028551024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059216564 RMS 0.013171883 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 --- -0.00398 0.00318 0.00692 0.00952 0.01039 Eigenvalues --- 0.01256 0.01364 0.01590 0.02171 0.02240 Eigenvalues --- 0.02498 0.02778 0.02967 0.03318 0.03517 Eigenvalues --- 0.03657 0.03830 0.04001 0.04194 0.04522 Eigenvalues --- 0.04871 0.04991 0.05272 0.05899 0.06289 Eigenvalues --- 0.06430 0.07444 0.07570 0.08156 0.08433 Eigenvalues --- 0.09490 0.10457 0.10595 0.11686 0.13630 Eigenvalues --- 0.13845 0.14687 0.17296 0.17876 0.20550 Eigenvalues --- 0.22280 0.22318 0.30153 0.31348 0.31549 Eigenvalues --- 0.32418 0.33171 0.37361 0.37643 0.37743 Eigenvalues --- 0.38596 0.39675 0.39733 0.40424 0.41091 Eigenvalues --- 0.41706 0.42233 0.43516 0.45038 0.60345 Eigenvalues --- 0.76228 1.34152 1.35116 Eigenvectors required to have negative eigenvalues: D13 D15 D11 D38 D35 1 0.27774 0.26044 0.25288 -0.24401 -0.23813 D32 D12 D39 D14 D36 1 -0.23371 0.20404 -0.19146 0.18674 -0.18557 RFO step: Lambda0=8.867483293D-03 Lambda=-1.18814880D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.04693787 RMS(Int)= 0.00346000 Iteration 2 RMS(Cart)= 0.00337344 RMS(Int)= 0.00034561 Iteration 3 RMS(Cart)= 0.00001299 RMS(Int)= 0.00034532 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91097 -0.01242 0.00000 -0.01031 -0.01027 2.90070 R2 2.96874 -0.03182 0.00000 -0.04922 -0.04897 2.91977 R3 2.07103 0.01703 0.00000 0.01534 0.01534 2.08637 R4 2.06304 0.02013 0.00000 0.02131 0.02131 2.08435 R5 2.83696 -0.01193 0.00000 -0.00661 -0.00689 2.83007 R6 2.06347 0.01626 0.00000 0.01629 0.01629 2.07977 R7 3.12011 -0.05443 0.00000 -0.07726 -0.07735 3.04276 R8 3.16410 -0.03216 0.00000 -0.08279 -0.08257 3.08153 R9 2.83715 -0.01145 0.00000 -0.00216 -0.00220 2.83495 R10 2.06407 0.01465 0.00000 0.01548 0.01548 2.07955 R11 3.10272 -0.05821 0.00000 -0.07898 -0.07883 3.02388 R12 2.07038 0.01129 0.00000 0.00991 0.00991 2.08028 R13 2.11097 0.02152 0.00000 0.00950 0.00950 2.12047 R14 2.50854 0.02027 0.00000 0.01049 0.01009 2.51863 R15 2.03544 0.01193 0.00000 0.01042 0.01042 2.04587 R16 2.03694 0.01199 0.00000 0.01014 0.01014 2.04708 R17 2.62433 0.00687 0.00000 0.00525 0.00524 2.62958 R18 2.86607 0.00339 0.00000 -0.00133 -0.00138 2.86469 R19 2.26766 0.04207 0.00000 0.01452 0.01452 2.28218 R20 2.62642 0.00632 0.00000 0.00504 0.00508 2.63150 R21 2.86431 0.00417 0.00000 -0.00033 -0.00029 2.86402 R22 2.26721 0.04251 0.00000 0.01451 0.01451 2.28171 R23 2.90393 0.00540 0.00000 0.01177 0.01181 2.91574 R24 2.06433 0.01314 0.00000 0.01488 0.01488 2.07921 R25 2.05910 0.01359 0.00000 0.01451 0.01451 2.07360 A1 1.99146 -0.00240 0.00000 -0.00884 -0.00896 1.98250 A2 1.87220 0.00383 0.00000 0.01760 0.01738 1.88958 A3 1.92073 -0.00233 0.00000 -0.01186 -0.01175 1.90897 A4 1.95833 0.00213 0.00000 0.01001 0.01032 1.96865 A5 1.86894 -0.00300 0.00000 -0.00742 -0.00793 1.86101 A6 1.84709 0.00196 0.00000 0.00044 0.00054 1.84763 A7 1.91653 0.00610 0.00000 0.01478 0.01441 1.93095 A8 1.89399 0.00425 0.00000 0.01339 0.01355 1.90754 A9 1.94111 -0.01438 0.00000 -0.03887 -0.03893 1.90218 A10 1.96575 -0.00312 0.00000 -0.00284 -0.00310 1.96265 A11 1.85186 0.00109 0.00000 -0.00234 -0.00219 1.84967 A12 1.89495 0.00547 0.00000 0.01416 0.01438 1.90933 A13 1.82283 0.00758 0.00000 0.00096 0.00114 1.82397 A14 1.91706 0.00683 0.00000 0.01079 0.01100 1.92806 A15 2.05753 -0.02188 0.00000 -0.03024 -0.03061 2.02692 A16 1.94255 -0.00411 0.00000 -0.00054 -0.00084 1.94171 A17 1.86415 0.00368 0.00000 0.00528 0.00524 1.86939 A18 1.85968 0.00759 0.00000 0.01359 0.01376 1.87344 A19 1.74179 0.01749 0.00000 0.02980 0.02954 1.77133 A20 1.69012 0.00541 0.00000 0.04752 0.04564 1.73576 A21 1.47289 0.04172 0.00000 0.09548 0.09532 1.56821 A22 1.76345 0.00385 0.00000 0.03566 0.03397 1.79742 A23 1.56211 0.01320 0.00000 0.06927 0.06675 1.62886 A24 1.97485 -0.00294 0.00000 0.00122 0.00094 1.97579 A25 2.11975 -0.00201 0.00000 -0.00511 -0.00497 2.11478 A26 2.18817 0.00491 0.00000 0.00397 0.00411 2.19228 A27 1.98729 -0.00206 0.00000 -0.00046 -0.00052 1.98677 A28 2.11259 -0.00184 0.00000 -0.00375 -0.00373 2.10885 A29 2.18237 0.00386 0.00000 0.00397 0.00400 2.18637 A30 1.91181 0.00830 0.00000 0.01028 0.01018 1.92200 A31 2.10207 -0.01746 0.00000 -0.02505 -0.02501 2.07706 A32 2.26887 0.00922 0.00000 0.01490 0.01494 2.28381 A33 1.94891 -0.01147 0.00000 -0.01288 -0.01286 1.93605 A34 1.91232 0.00799 0.00000 0.01027 0.01031 1.92264 A35 2.10262 -0.01780 0.00000 -0.02603 -0.02606 2.07656 A36 2.26812 0.00984 0.00000 0.01586 0.01583 2.28395 A37 1.90009 0.00172 0.00000 0.01222 0.01241 1.91250 A38 1.89618 0.00306 0.00000 0.00889 0.00880 1.90498 A39 1.97216 -0.00624 0.00000 -0.01872 -0.01876 1.95340 A40 1.82503 -0.00232 0.00000 -0.00413 -0.00434 1.82069 A41 1.89854 0.00286 0.00000 0.00264 0.00264 1.90118 A42 1.96521 0.00128 0.00000 0.00075 0.00088 1.96609 A43 1.89403 0.00067 0.00000 0.00763 0.00757 1.90160 A44 1.85433 0.00581 0.00000 0.00525 0.00508 1.85942 A45 1.98677 -0.00651 0.00000 -0.01413 -0.01397 1.97280 A46 1.82451 -0.00248 0.00000 -0.00405 -0.00397 1.82054 A47 1.91390 0.00304 0.00000 0.00530 0.00532 1.91923 A48 1.98138 -0.00015 0.00000 0.00112 0.00109 1.98247 A49 3.21468 0.05922 0.00000 0.12528 0.12486 3.33955 A50 3.01224 -0.03173 0.00000 -0.14957 -0.15026 2.86198 D1 -0.79031 -0.00528 0.00000 0.04624 0.04593 -0.74438 D2 -2.94580 -0.00808 0.00000 0.03155 0.03117 -2.91464 D3 1.25409 -0.00884 0.00000 0.02907 0.02863 1.28272 D4 1.39018 -0.00125 0.00000 0.06652 0.06644 1.45662 D5 -0.76531 -0.00406 0.00000 0.05183 0.05167 -0.71364 D6 -2.84860 -0.00481 0.00000 0.04935 0.04913 -2.79946 D7 -2.89145 0.00196 0.00000 0.07058 0.07041 -2.82104 D8 1.23624 -0.00085 0.00000 0.05589 0.05565 1.29189 D9 -0.84705 -0.00160 0.00000 0.05341 0.05311 -0.79394 D10 -0.24763 0.00893 0.00000 -0.04305 -0.04323 -0.29086 D11 -2.03654 0.00105 0.00000 -0.09416 -0.09464 -2.13118 D12 -2.38160 0.00397 0.00000 -0.06768 -0.06779 -2.44939 D13 2.11267 -0.00390 0.00000 -0.11879 -0.11920 1.99348 D14 1.88223 0.00227 0.00000 -0.06913 -0.06917 1.81306 D15 0.09331 -0.00561 0.00000 -0.12024 -0.12058 -0.02727 D16 1.00334 -0.00824 0.00000 -0.02943 -0.02978 0.97356 D17 -2.10892 -0.00663 0.00000 -0.03249 -0.03270 -2.14162 D18 3.11618 -0.00063 0.00000 -0.00388 -0.00419 3.11198 D19 0.00391 0.00098 0.00000 -0.00694 -0.00711 -0.00320 D20 -1.09611 0.00498 0.00000 0.01031 0.01020 -1.08591 D21 2.07481 0.00660 0.00000 0.00725 0.00729 2.08210 D22 0.93053 -0.00049 0.00000 0.01809 0.01801 0.94854 D23 -1.02286 -0.00073 0.00000 0.01680 0.01668 -1.00619 D24 3.06683 -0.00050 0.00000 0.02095 0.02089 3.08772 D25 3.01394 -0.00039 0.00000 0.01311 0.01312 3.02706 D26 1.06055 -0.00062 0.00000 0.01182 0.01178 1.07233 D27 -1.13294 -0.00040 0.00000 0.01598 0.01600 -1.11694 D28 -1.15219 -0.00051 0.00000 0.01609 0.01601 -1.13618 D29 -3.10558 -0.00074 0.00000 0.01480 0.01468 -3.09090 D30 0.98411 -0.00052 0.00000 0.01896 0.01889 1.00301 D31 1.18158 -0.01071 0.00000 0.01692 0.01690 1.19848 D32 -1.83066 0.02102 0.00000 0.16649 0.16716 -1.66350 D33 2.90978 -0.00036 0.00000 0.08035 0.08011 2.98990 D34 -3.01680 -0.00788 0.00000 0.02222 0.02212 -2.99468 D35 0.25415 0.02384 0.00000 0.17178 0.17238 0.42653 D36 -1.28859 0.00247 0.00000 0.08565 0.08533 -1.20326 D37 -0.88316 -0.00835 0.00000 0.02696 0.02675 -0.85641 D38 2.38778 0.02337 0.00000 0.17652 0.17701 2.56480 D39 0.84504 0.00200 0.00000 0.09039 0.08997 0.93501 D40 -1.12612 0.01327 0.00000 0.02100 0.02125 -1.10487 D41 1.97112 0.01242 0.00000 0.01558 0.01574 1.98686 D42 3.08954 0.00282 0.00000 0.00791 0.00794 3.09748 D43 -0.09640 0.00197 0.00000 0.00250 0.00243 -0.09397 D44 1.06628 -0.00621 0.00000 -0.01111 -0.01118 1.05509 D45 -2.11966 -0.00707 0.00000 -0.01652 -0.01669 -2.13635 D46 -0.89970 0.00034 0.00000 0.00418 0.00417 -0.89553 D47 1.07803 0.00008 0.00000 0.01022 0.01021 1.08824 D48 -3.01103 -0.00041 0.00000 0.00451 0.00454 -3.00648 D49 -2.94240 0.00118 0.00000 0.01741 0.01721 -2.92519 D50 -0.96467 0.00092 0.00000 0.02345 0.02325 -0.94142 D51 1.22945 0.00043 0.00000 0.01774 0.01758 1.24704 D52 1.26290 0.00021 0.00000 0.00842 0.00830 1.27120 D53 -3.04256 -0.00004 0.00000 0.01446 0.01434 -3.02822 D54 -0.84843 -0.00054 0.00000 0.00875 0.00867 -0.83976 D55 -0.00392 0.00243 0.00000 -0.00580 -0.00589 -0.00982 D56 -3.09911 0.00350 0.00000 0.00010 0.00013 -3.09897 D57 3.10699 0.00059 0.00000 -0.00277 -0.00300 3.10398 D58 0.01180 0.00166 0.00000 0.00312 0.00302 0.01483 D59 -0.06548 0.00045 0.00000 -0.00441 -0.00445 -0.06994 D60 3.10479 -0.00161 0.00000 -0.00902 -0.00889 3.09590 D61 -1.91599 -0.00532 0.00000 0.00651 0.00672 -1.90928 D62 0.05723 0.00039 0.00000 0.01379 0.01382 0.07105 D63 2.18722 0.00036 0.00000 0.01556 0.01560 2.20282 D64 1.19333 -0.00359 0.00000 0.01081 0.01096 1.20429 D65 -3.11664 0.00212 0.00000 0.01809 0.01807 -3.09857 D66 -0.98665 0.00210 0.00000 0.01986 0.01984 -0.96680 D67 0.04547 -0.00091 0.00000 -0.00714 -0.00718 0.03829 D68 -3.11106 0.00057 0.00000 -0.00032 -0.00050 -3.11156 D69 2.01687 0.00380 0.00000 0.02853 0.02850 2.04537 D70 -0.00712 0.00067 0.00000 0.01482 0.01487 0.00775 D71 -2.11044 -0.00099 0.00000 0.01488 0.01489 -2.09554 D72 -1.10792 0.00245 0.00000 0.02135 0.02126 -1.08667 D73 -3.13192 -0.00068 0.00000 0.00764 0.00762 -3.12429 D74 1.04795 -0.00234 0.00000 0.00770 0.00765 1.05561 D75 -0.05457 -0.00057 0.00000 -0.02352 -0.02367 -0.07823 D76 -2.05589 -0.00266 0.00000 -0.03250 -0.03255 -2.08844 D77 2.14220 -0.00468 0.00000 -0.03695 -0.03705 2.10515 D78 1.97215 0.00164 0.00000 -0.00751 -0.00754 1.96460 D79 -0.02917 -0.00046 0.00000 -0.01649 -0.01643 -0.04560 D80 -2.11427 -0.00247 0.00000 -0.02094 -0.02093 -2.13520 D81 -2.25274 0.00431 0.00000 -0.00647 -0.00657 -2.25931 D82 2.02912 0.00222 0.00000 -0.01545 -0.01545 2.01367 D83 -0.05597 0.00020 0.00000 -0.01990 -0.01996 -0.07593 Item Value Threshold Converged? Maximum Force 0.059217 0.000450 NO RMS Force 0.013172 0.000300 NO Maximum Displacement 0.286337 0.001800 NO RMS Displacement 0.047211 0.001200 NO Predicted change in Energy=-4.676067D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249796 0.690346 1.187444 2 6 0 1.473232 1.312684 -0.197816 3 6 0 1.568879 -1.210592 -0.340537 4 6 0 1.560454 -0.822150 1.243176 5 1 0 1.827611 1.273209 1.925923 6 1 0 0.190972 0.805854 1.474041 7 1 0 2.073862 -1.767947 1.474960 8 1 0 0.563565 -1.202332 1.590720 9 6 0 2.741945 0.801507 -0.807656 10 6 0 2.787334 -0.528075 -0.888368 11 1 0 1.631307 -2.301756 -0.468830 12 1 0 1.461360 2.409664 -0.109850 13 1 0 3.528872 1.478860 -1.114276 14 1 0 3.625998 -1.103867 -1.260622 15 6 0 -1.044657 1.183958 -0.544149 16 8 0 -1.691616 0.021999 -0.134756 17 6 0 -0.969532 -1.107963 -0.510142 18 6 0 0.317939 -0.700360 -1.198067 19 6 0 0.287953 0.842198 -1.180856 20 1 0 0.323589 -1.112668 -2.218145 21 1 0 0.353141 1.293786 -2.178801 22 8 0 -1.569682 2.251254 -0.335079 23 8 0 -1.416844 -2.199827 -0.253947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534984 0.000000 3 C 2.459696 2.529118 0.000000 4 C 1.545076 2.577127 1.630677 0.000000 5 H 1.104061 2.153465 3.372396 2.219921 0.000000 6 H 1.102991 2.167066 3.042594 2.139902 1.761024 7 H 2.608631 3.556575 1.965116 1.100838 3.084257 8 H 2.053235 3.217400 2.177264 1.122102 2.799729 9 C 2.493850 1.497610 2.375464 2.870208 2.920781 10 C 2.856145 2.364765 1.500193 2.476932 3.476481 11 H 3.441144 3.628031 1.100452 2.263895 4.307407 12 H 2.164206 1.100566 3.629192 3.505014 2.360093 13 H 3.333746 2.256806 3.416636 3.837564 3.489899 14 H 3.854680 3.406416 2.256033 3.258043 4.363342 15 C 2.916605 2.544853 3.550479 3.742407 3.789346 16 O 3.293449 3.418495 3.491770 3.631425 4.265781 17 C 3.322819 3.453139 2.546140 3.091382 4.407766 18 C 2.914289 2.527359 1.600171 2.741960 3.991666 19 C 2.560673 1.610158 2.561417 3.203943 3.494051 20 H 3.963175 3.359425 2.255161 3.687138 5.012763 21 H 3.535497 2.275799 3.336038 4.200562 4.361565 22 O 3.564263 3.187331 4.672791 4.662023 4.196463 23 O 4.188279 4.549002 3.146526 3.606061 5.228796 6 7 8 9 10 6 H 0.000000 7 H 3.189002 0.000000 8 H 2.045789 1.616885 0.000000 9 C 3.422517 3.501252 3.809582 0.000000 10 C 3.755188 2.762543 3.397888 1.332803 0.000000 11 H 3.937836 2.063765 2.567207 3.313392 2.158323 12 H 2.587431 4.509902 4.092003 2.170944 3.315812 13 H 4.277137 4.400336 4.826887 1.082625 2.151441 14 H 4.787987 3.214582 4.185492 2.148762 1.083267 15 C 2.396421 4.745072 3.583075 3.814977 4.211139 16 O 2.597459 4.469219 3.092264 4.551581 4.575096 17 C 2.991061 3.693028 2.602481 4.184453 3.820126 18 C 3.070010 3.371659 2.844229 2.878164 2.494695 19 C 2.656916 4.129853 3.455097 2.482540 2.865327 20 H 4.162998 4.139066 3.817470 3.391459 2.860086 21 H 3.688852 5.068043 4.525944 2.797992 3.302982 22 O 2.908951 5.718884 4.492961 4.573316 5.197536 23 O 3.821667 3.919269 2.884408 5.158500 4.568627 11 12 13 14 15 11 H 0.000000 12 H 4.728132 0.000000 13 H 4.279067 2.479895 0.000000 14 H 2.457777 4.284254 2.588692 0.000000 15 C 4.395072 2.823312 4.618352 5.249999 0.000000 16 O 4.068570 3.955101 5.507759 5.550871 1.391513 17 C 2.862029 4.294551 5.224200 4.656407 2.293404 18 C 2.195721 3.487675 3.881509 3.333164 2.415560 19 C 3.492281 2.231791 3.303533 3.864721 1.515930 20 H 2.486797 4.259843 4.267128 3.438434 3.154180 21 H 4.181582 2.598826 3.354510 4.159734 2.153599 22 O 5.567236 3.043524 5.215266 6.253683 1.207676 23 O 3.057415 5.436197 6.223585 5.257830 3.416539 16 17 18 19 20 16 O 0.000000 17 C 1.392529 0.000000 18 C 2.385528 1.515573 0.000000 19 C 2.384481 2.415420 1.542945 0.000000 20 H 3.112722 2.142303 1.100268 2.213310 0.000000 21 H 3.158575 3.209717 2.222543 1.097304 2.406957 22 O 2.241556 3.416894 3.608307 2.480239 4.294926 23 O 2.241923 1.207431 2.479765 3.608242 2.840616 21 22 23 21 H 0.000000 22 O 2.830778 0.000000 23 O 4.363856 4.454443 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856963 -0.644389 1.464089 2 6 0 -0.996437 -1.335306 0.100506 3 6 0 -1.230847 1.170033 -0.153993 4 6 0 -1.255126 0.848373 1.444460 5 1 0 -1.425818 -1.229086 2.208055 6 1 0 0.196166 -0.685900 1.789335 7 1 0 -1.829360 1.771296 1.618560 8 1 0 -0.294177 1.300176 1.807177 9 6 0 -2.270361 -0.924736 -0.571348 10 6 0 -2.388688 0.395460 -0.710789 11 1 0 -1.350929 2.249463 -0.331206 12 1 0 -0.925070 -2.425156 0.236074 13 1 0 -3.006284 -1.658989 -0.873617 14 1 0 -3.245434 0.905412 -1.134350 15 6 0 1.520491 -1.074023 -0.169837 16 8 0 2.085559 0.139652 0.209635 17 6 0 1.313633 1.209039 -0.237219 18 6 0 0.076101 0.698867 -0.947993 19 6 0 0.193405 -0.837278 -0.863264 20 1 0 0.082269 1.067732 -1.984570 21 1 0 0.188676 -1.332664 -1.842369 22 8 0 2.097981 -2.099279 0.101894 23 8 0 1.688801 2.334813 -0.014124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2694580 0.9082666 0.6814387 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 475.2669415362 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.008404 -0.007612 -0.008980 Ang= 1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.800932522887E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9983 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 0.040714524 -0.015824012 0.011677251 2 6 -0.020973057 -0.010877303 -0.023395345 3 6 -0.012155452 0.015322550 -0.011772615 4 6 -0.078391495 -0.010200957 -0.095786414 5 1 0.009460328 0.002740952 0.006964608 6 1 -0.013228858 0.001915638 0.002750306 7 1 0.045106525 0.024543301 0.035775813 8 1 -0.012303233 -0.004185322 0.008108274 9 6 -0.008302386 0.009205865 0.006469100 10 6 -0.007833174 -0.011924030 0.003265446 11 1 -0.002383049 -0.010620054 0.000508398 12 1 -0.001834771 0.011165437 -0.000938653 13 1 0.003952653 0.006767555 -0.002165740 14 1 0.004372187 -0.005976111 -0.003414328 15 6 0.025376338 -0.019152769 -0.010343069 16 8 -0.019948476 -0.001141702 0.006782410 17 6 0.023580735 0.021403150 -0.011134689 18 6 0.024578578 0.001270547 0.038487895 19 6 0.023280654 -0.003899312 0.038445794 20 1 0.005481140 -0.004511299 -0.008086427 21 1 0.005673744 0.005099171 -0.007755440 22 8 -0.017765607 0.018216101 0.006968248 23 8 -0.016457846 -0.019337398 0.008589175 ------------------------------------------------------------------- Cartesian Forces: Max 0.095786414 RMS 0.021816358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050765707 RMS 0.009715531 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 --- -0.00977 0.00318 0.00691 0.00934 0.01043 Eigenvalues --- 0.01311 0.01372 0.01730 0.02172 0.02238 Eigenvalues --- 0.02496 0.02924 0.03088 0.03325 0.03541 Eigenvalues --- 0.03806 0.03848 0.04013 0.04197 0.04562 Eigenvalues --- 0.04866 0.04981 0.05325 0.05901 0.06294 Eigenvalues --- 0.06434 0.07462 0.07801 0.08177 0.08440 Eigenvalues --- 0.09484 0.10457 0.10596 0.11681 0.13807 Eigenvalues --- 0.14506 0.14709 0.17373 0.17892 0.20503 Eigenvalues --- 0.22262 0.22497 0.30193 0.31340 0.31540 Eigenvalues --- 0.32420 0.33169 0.37348 0.37661 0.37743 Eigenvalues --- 0.38593 0.39675 0.39736 0.40434 0.41090 Eigenvalues --- 0.41706 0.42230 0.43515 0.45158 0.60350 Eigenvalues --- 0.76237 1.34152 1.35113 Eigenvectors required to have negative eigenvalues: D13 D38 D11 D15 D35 1 0.27545 -0.25835 0.25397 0.25295 -0.25251 D32 D39 D36 D12 D33 1 -0.24507 -0.19614 -0.19030 0.18864 -0.18286 RFO step: Lambda0=7.962312827D-03 Lambda=-8.38703343D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.04227484 RMS(Int)= 0.00392098 Iteration 2 RMS(Cart)= 0.00379853 RMS(Int)= 0.00049693 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.00049668 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00049668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90070 -0.00525 0.00000 -0.00182 -0.00178 2.89892 R2 2.91977 -0.01953 0.00000 -0.03046 -0.03015 2.88962 R3 2.08637 0.01106 0.00000 0.01104 0.01104 2.09742 R4 2.08435 0.01361 0.00000 0.01732 0.01732 2.10167 R5 2.83007 -0.00580 0.00000 -0.00195 -0.00218 2.82790 R6 2.07977 0.01107 0.00000 0.01236 0.01236 2.09212 R7 3.04276 -0.03560 0.00000 -0.03194 -0.03201 3.01075 R8 3.08153 -0.02488 0.00000 -0.07536 -0.07513 3.00640 R9 2.83495 -0.00561 0.00000 0.00081 0.00076 2.83572 R10 2.07955 0.01034 0.00000 0.01253 0.01253 2.09208 R11 3.02388 -0.03884 0.00000 -0.03869 -0.03862 2.98527 R12 2.08028 0.00748 0.00000 0.00705 0.00705 2.08733 R13 2.12047 0.01486 0.00000 0.00343 0.00343 2.12390 R14 2.51863 0.01304 0.00000 0.00749 0.00715 2.52578 R15 2.04587 0.00772 0.00000 0.00848 0.00848 2.05435 R16 2.04708 0.00773 0.00000 0.00792 0.00792 2.05500 R17 2.62958 0.00458 0.00000 0.00503 0.00500 2.63458 R18 2.86469 0.00230 0.00000 -0.00271 -0.00273 2.86196 R19 2.28218 0.02503 0.00000 0.01046 0.01046 2.29263 R20 2.63150 0.00401 0.00000 0.00428 0.00429 2.63579 R21 2.86402 0.00281 0.00000 -0.00161 -0.00158 2.86243 R22 2.28171 0.02541 0.00000 0.01061 0.01061 2.29233 R23 2.91574 0.00559 0.00000 0.00966 0.00965 2.92540 R24 2.07921 0.00922 0.00000 0.01320 0.01320 2.09241 R25 2.07360 0.00949 0.00000 0.01265 0.01265 2.08625 A1 1.98250 -0.00385 0.00000 -0.01480 -0.01458 1.96792 A2 1.88958 0.00384 0.00000 0.01857 0.01834 1.90792 A3 1.90897 -0.00152 0.00000 -0.00567 -0.00580 1.90317 A4 1.96865 0.00267 0.00000 0.01207 0.01225 1.98090 A5 1.86101 -0.00196 0.00000 -0.00902 -0.00952 1.85148 A6 1.84763 0.00087 0.00000 -0.00146 -0.00136 1.84628 A7 1.93095 0.00355 0.00000 0.00688 0.00661 1.93756 A8 1.90754 0.00283 0.00000 0.01269 0.01284 1.92037 A9 1.90218 -0.00937 0.00000 -0.02101 -0.02113 1.88105 A10 1.96265 -0.00239 0.00000 -0.00262 -0.00276 1.95989 A11 1.84967 0.00026 0.00000 -0.00970 -0.00959 1.84007 A12 1.90933 0.00471 0.00000 0.01236 0.01249 1.92182 A13 1.82397 0.00570 0.00000 0.00157 0.00164 1.82561 A14 1.92806 0.00464 0.00000 0.00864 0.00877 1.93684 A15 2.02692 -0.01623 0.00000 -0.02525 -0.02548 2.00144 A16 1.94171 -0.00333 0.00000 0.00092 0.00070 1.94241 A17 1.86939 0.00242 0.00000 -0.00028 -0.00032 1.86907 A18 1.87344 0.00648 0.00000 0.01393 0.01405 1.88748 A19 1.77133 0.01528 0.00000 0.03585 0.03581 1.80714 A20 1.73576 0.00442 0.00000 0.05080 0.04796 1.78371 A21 1.56821 0.03548 0.00000 0.10198 0.10143 1.66965 A22 1.79742 0.00277 0.00000 0.04002 0.03757 1.83499 A23 1.62886 0.01001 0.00000 0.07543 0.07133 1.70019 A24 1.97579 -0.00125 0.00000 0.00569 0.00552 1.98131 A25 2.11478 -0.00191 0.00000 -0.00762 -0.00754 2.10724 A26 2.19228 0.00313 0.00000 0.00205 0.00212 2.19440 A27 1.98677 -0.00138 0.00000 0.00017 0.00016 1.98693 A28 2.10885 -0.00145 0.00000 -0.00446 -0.00446 2.10440 A29 2.18637 0.00279 0.00000 0.00407 0.00407 2.19044 A30 1.92200 0.00565 0.00000 0.00764 0.00758 1.92957 A31 2.07706 -0.01225 0.00000 -0.02179 -0.02177 2.05529 A32 2.28381 0.00665 0.00000 0.01431 0.01433 2.29815 A33 1.93605 -0.00746 0.00000 -0.01036 -0.01038 1.92567 A34 1.92264 0.00574 0.00000 0.00844 0.00846 1.93110 A35 2.07656 -0.01260 0.00000 -0.02293 -0.02297 2.05360 A36 2.28395 0.00687 0.00000 0.01458 0.01454 2.29849 A37 1.91250 0.00288 0.00000 0.01914 0.01925 1.93175 A38 1.90498 0.00245 0.00000 0.00791 0.00778 1.91275 A39 1.95340 -0.00504 0.00000 -0.02114 -0.02112 1.93228 A40 1.82069 -0.00210 0.00000 -0.00381 -0.00399 1.81670 A41 1.90118 0.00147 0.00000 -0.00027 -0.00022 1.90095 A42 1.96609 0.00068 0.00000 0.00027 0.00032 1.96642 A43 1.90160 0.00203 0.00000 0.01671 0.01668 1.91828 A44 1.85942 0.00411 0.00000 0.00302 0.00285 1.86226 A45 1.97280 -0.00488 0.00000 -0.01738 -0.01728 1.95552 A46 1.82054 -0.00185 0.00000 -0.00261 -0.00258 1.81797 A47 1.91923 0.00145 0.00000 0.00159 0.00165 1.92087 A48 1.98247 -0.00046 0.00000 0.00071 0.00065 1.98312 A49 3.33955 0.05077 0.00000 0.13783 0.13724 3.47679 A50 2.86198 -0.02820 0.00000 -0.17568 -0.17681 2.68517 D1 -0.74438 -0.00553 0.00000 0.02636 0.02608 -0.71830 D2 -2.91464 -0.00690 0.00000 0.01617 0.01589 -2.89875 D3 1.28272 -0.00871 0.00000 0.00617 0.00591 1.28863 D4 1.45662 -0.00183 0.00000 0.04593 0.04582 1.50244 D5 -0.71364 -0.00320 0.00000 0.03574 0.03564 -0.67800 D6 -2.79946 -0.00501 0.00000 0.02574 0.02565 -2.77381 D7 -2.82104 0.00048 0.00000 0.05125 0.05106 -2.76998 D8 1.29189 -0.00088 0.00000 0.04106 0.04088 1.33277 D9 -0.79394 -0.00270 0.00000 0.03106 0.03089 -0.76305 D10 -0.29086 0.00868 0.00000 -0.02140 -0.02145 -0.31231 D11 -2.13118 0.00115 0.00000 -0.08451 -0.08492 -2.21610 D12 -2.44939 0.00441 0.00000 -0.04441 -0.04445 -2.49383 D13 1.99348 -0.00312 0.00000 -0.10752 -0.10791 1.88556 D14 1.81306 0.00312 0.00000 -0.04359 -0.04346 1.76960 D15 -0.02727 -0.00441 0.00000 -0.10669 -0.10692 -0.13419 D16 0.97356 -0.00537 0.00000 -0.02058 -0.02085 0.95271 D17 -2.14162 -0.00433 0.00000 -0.02508 -0.02522 -2.16684 D18 3.11198 -0.00081 0.00000 -0.00099 -0.00127 3.11072 D19 -0.00320 0.00023 0.00000 -0.00550 -0.00563 -0.00883 D20 -1.08591 0.00377 0.00000 0.00643 0.00631 -1.07959 D21 2.08210 0.00480 0.00000 0.00193 0.00195 2.08404 D22 0.94854 0.00023 0.00000 0.02509 0.02506 0.97360 D23 -1.00619 -0.00059 0.00000 0.01895 0.01884 -0.98735 D24 3.08772 0.00024 0.00000 0.02742 0.02733 3.11506 D25 3.02706 -0.00031 0.00000 0.01692 0.01701 3.04407 D26 1.07233 -0.00113 0.00000 0.01078 0.01079 1.08312 D27 -1.11694 -0.00030 0.00000 0.01926 0.01928 -1.09766 D28 -1.13618 -0.00041 0.00000 0.01490 0.01488 -1.12129 D29 -3.09090 -0.00123 0.00000 0.00876 0.00866 -3.08224 D30 1.00301 -0.00040 0.00000 0.01724 0.01715 1.02016 D31 1.19848 -0.00934 0.00000 0.00281 0.00270 1.20118 D32 -1.66350 0.01886 0.00000 0.17850 0.17951 -1.48399 D33 2.98990 0.00037 0.00000 0.07710 0.07664 3.06653 D34 -2.99468 -0.00761 0.00000 0.00923 0.00903 -2.98565 D35 0.42653 0.02059 0.00000 0.18491 0.18584 0.61237 D36 -1.20326 0.00210 0.00000 0.08351 0.08297 -1.12029 D37 -0.85641 -0.00735 0.00000 0.01597 0.01571 -0.84070 D38 2.56480 0.02085 0.00000 0.19166 0.19251 2.75731 D39 0.93501 0.00236 0.00000 0.09026 0.08964 1.02465 D40 -1.10487 0.00999 0.00000 0.02262 0.02281 -1.08207 D41 1.98686 0.00937 0.00000 0.01837 0.01847 2.00533 D42 3.09748 0.00282 0.00000 0.01095 0.01101 3.10848 D43 -0.09397 0.00219 0.00000 0.00670 0.00667 -0.08730 D44 1.05509 -0.00461 0.00000 -0.00614 -0.00612 1.04897 D45 -2.13635 -0.00523 0.00000 -0.01039 -0.01046 -2.14682 D46 -0.89553 -0.00010 0.00000 -0.00302 -0.00303 -0.89856 D47 1.08824 0.00027 0.00000 0.00696 0.00706 1.09531 D48 -3.00648 -0.00061 0.00000 -0.00188 -0.00177 -3.00825 D49 -2.92519 0.00055 0.00000 0.00999 0.00974 -2.91545 D50 -0.94142 0.00092 0.00000 0.01997 0.01984 -0.92158 D51 1.24704 0.00003 0.00000 0.01113 0.01100 1.25804 D52 1.27120 -0.00028 0.00000 0.00166 0.00153 1.27273 D53 -3.02822 0.00009 0.00000 0.01165 0.01163 -3.01659 D54 -0.83976 -0.00080 0.00000 0.00281 0.00280 -0.83696 D55 -0.00982 0.00173 0.00000 -0.00507 -0.00514 -0.01496 D56 -3.09897 0.00254 0.00000 -0.00031 -0.00026 -3.09923 D57 3.10398 0.00055 0.00000 -0.00050 -0.00068 3.10330 D58 0.01483 0.00135 0.00000 0.00426 0.00420 0.01902 D59 -0.06994 0.00022 0.00000 -0.00130 -0.00137 -0.07130 D60 3.09590 -0.00144 0.00000 -0.00777 -0.00766 3.08824 D61 -1.90928 -0.00424 0.00000 0.00356 0.00371 -1.90556 D62 0.07105 0.00042 0.00000 0.01287 0.01291 0.08396 D63 2.20282 -0.00045 0.00000 0.01302 0.01303 2.21585 D64 1.20429 -0.00267 0.00000 0.01036 0.01047 1.21476 D65 -3.09857 0.00199 0.00000 0.01967 0.01967 -3.07890 D66 -0.96680 0.00112 0.00000 0.01982 0.01979 -0.94701 D67 0.03829 -0.00070 0.00000 -0.01135 -0.01136 0.02693 D68 -3.11156 0.00077 0.00000 -0.00115 -0.00136 -3.11292 D69 2.04537 0.00371 0.00000 0.03436 0.03433 2.07970 D70 0.00775 0.00064 0.00000 0.01830 0.01833 0.02607 D71 -2.09554 0.00025 0.00000 0.02020 0.02024 -2.07530 D72 -1.08667 0.00213 0.00000 0.02280 0.02270 -1.06396 D73 -3.12429 -0.00094 0.00000 0.00674 0.00670 -3.11759 D74 1.05561 -0.00132 0.00000 0.00865 0.00861 1.06422 D75 -0.07823 -0.00062 0.00000 -0.02275 -0.02283 -0.10106 D76 -2.08844 -0.00381 0.00000 -0.04165 -0.04167 -2.13011 D77 2.10515 -0.00412 0.00000 -0.04229 -0.04236 2.06278 D78 1.96460 0.00275 0.00000 0.00106 0.00104 1.96564 D79 -0.04560 -0.00044 0.00000 -0.01785 -0.01780 -0.06340 D80 -2.13520 -0.00076 0.00000 -0.01848 -0.01849 -2.15369 D81 -2.25931 0.00359 0.00000 -0.00145 -0.00148 -2.26080 D82 2.01367 0.00040 0.00000 -0.02035 -0.02032 1.99335 D83 -0.07593 0.00008 0.00000 -0.02098 -0.02101 -0.09695 Item Value Threshold Converged? Maximum Force 0.050766 0.000450 NO RMS Force 0.009716 0.000300 NO Maximum Displacement 0.288305 0.001800 NO RMS Displacement 0.042427 0.001200 NO Predicted change in Energy=-3.490463D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227768 0.663459 1.179655 2 6 0 1.474973 1.311429 -0.188668 3 6 0 1.560297 -1.222437 -0.350475 4 6 0 1.545391 -0.832260 1.191784 5 1 0 1.768908 1.237112 1.960666 6 1 0 0.148435 0.751278 1.433078 7 1 0 2.226427 -1.639573 1.515058 8 1 0 0.594540 -1.273690 1.597022 9 6 0 2.735904 0.794777 -0.807144 10 6 0 2.776352 -0.537815 -0.902104 11 1 0 1.622970 -2.320017 -0.480944 12 1 0 1.476162 2.414245 -0.091322 13 1 0 3.524537 1.477303 -1.113796 14 1 0 3.612475 -1.118622 -1.284376 15 6 0 -1.039850 1.202319 -0.561666 16 8 0 -1.707563 0.051456 -0.145303 17 6 0 -0.977598 -1.085031 -0.493173 18 6 0 0.318695 -0.699084 -1.175150 19 6 0 0.303710 0.848860 -1.164639 20 1 0 0.324075 -1.118819 -2.199751 21 1 0 0.398559 1.299041 -2.168208 22 8 0 -1.585257 2.270143 -0.376839 23 8 0 -1.454429 -2.166293 -0.219337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534041 0.000000 3 C 2.451220 2.540461 0.000000 4 C 1.529120 2.550688 1.590919 0.000000 5 H 1.109905 2.170612 3.381460 2.218882 0.000000 6 H 1.112157 2.168763 3.011638 2.125394 1.772093 7 H 2.532543 3.489381 2.024337 1.104568 2.946728 8 H 2.080318 3.262927 2.174409 1.123920 2.795623 9 C 2.497817 1.496459 2.379023 2.839064 2.965049 10 C 2.859177 2.371135 1.500596 2.446698 3.515787 11 H 3.437281 3.646194 1.107082 2.239969 4.316934 12 H 2.177690 1.107104 3.646875 3.491554 2.383694 13 H 3.346253 2.254792 3.424835 3.816648 3.548555 14 H 3.864465 3.416817 2.257074 3.238242 4.413447 15 C 2.909409 2.544675 3.561574 3.727944 3.775247 16 O 3.278144 3.423149 3.513376 3.626357 4.233998 17 C 3.274020 3.442506 2.545615 3.044413 4.353960 18 C 2.868457 2.520375 1.579736 2.669250 3.960469 19 C 2.526652 1.593219 2.555807 3.149709 3.473482 20 H 3.926011 3.357846 2.226838 3.616109 4.994699 21 H 3.507097 2.253308 3.318379 4.140919 4.350780 22 O 3.594052 3.212405 4.700353 4.678294 4.216812 23 O 4.142325 4.547184 3.161745 3.573489 5.169669 6 7 8 9 10 6 H 0.000000 7 H 3.168743 0.000000 8 H 2.079996 1.674408 0.000000 9 C 3.422789 3.402683 3.826750 0.000000 10 C 3.744433 2.712740 3.398153 1.336584 0.000000 11 H 3.907759 2.193442 2.543700 3.323698 2.164234 12 H 2.617654 4.424567 4.150739 2.173023 3.326037 13 H 4.290890 4.279121 4.847822 1.087115 2.159930 14 H 4.783372 3.166914 4.175456 2.158059 1.087460 15 C 2.365262 4.801843 3.669031 3.805610 4.208011 16 O 2.534910 4.592674 3.176694 4.553566 4.585355 17 C 2.889710 3.821817 2.622237 4.174009 3.815601 18 C 2.989213 3.429457 2.844503 2.865301 2.478031 19 C 2.604182 4.131575 3.495221 2.458922 2.847060 20 H 4.089689 4.205940 3.809543 3.379071 2.834628 21 H 3.651283 5.054008 4.564461 2.751355 3.260515 22 O 2.930604 5.778761 4.605040 4.586316 5.213843 23 O 3.716432 4.102957 2.879960 5.164527 4.584497 11 12 13 14 15 11 H 0.000000 12 H 4.752536 0.000000 13 H 4.293728 2.473692 0.000000 14 H 2.459062 4.297483 2.603009 0.000000 15 C 4.416330 2.832014 4.605876 5.249114 0.000000 16 O 4.102315 3.965071 5.508710 5.565013 1.394161 17 C 2.878939 4.292709 5.217274 4.657886 2.289221 18 C 2.193280 3.493885 3.875287 3.322187 2.416059 19 C 3.499952 2.230938 3.281958 3.851396 1.514484 20 H 2.466638 4.272624 4.261702 3.413428 3.151395 21 H 4.176556 2.591980 3.303830 4.117706 2.158553 22 O 5.601171 3.078079 5.223188 6.270866 1.213210 23 O 3.092321 5.439308 6.234256 5.282560 3.411247 16 17 18 19 20 16 O 0.000000 17 C 1.394799 0.000000 18 C 2.393662 1.514735 0.000000 19 C 2.391677 2.415067 1.548052 0.000000 20 H 3.117347 2.146602 1.107255 2.223428 0.000000 21 H 3.175588 3.222320 2.232721 1.103997 2.419212 22 O 2.234086 3.411741 3.616441 2.491760 4.295767 23 O 2.233376 1.213046 2.492037 3.616047 2.860475 21 22 23 21 H 0.000000 22 O 2.843865 0.000000 23 O 4.386365 4.441158 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827676 -0.603982 1.471269 2 6 0 -0.980534 -1.345981 0.137345 3 6 0 -1.253789 1.160186 -0.176340 4 6 0 -1.258778 0.860637 1.386116 5 1 0 -1.348297 -1.172823 2.269555 6 1 0 0.246495 -0.592716 1.759233 7 1 0 -2.009504 1.629373 1.642093 8 1 0 -0.357934 1.397273 1.790711 9 6 0 -2.256668 -0.965340 -0.545285 10 6 0 -2.395649 0.352470 -0.719976 11 1 0 -1.395834 2.240329 -0.373181 12 1 0 -0.900664 -2.438204 0.299673 13 1 0 -2.980619 -1.723677 -0.832754 14 1 0 -3.260934 0.843555 -1.158936 15 6 0 1.529318 -1.062223 -0.171672 16 8 0 2.093483 0.159055 0.194227 17 6 0 1.290464 1.213468 -0.240330 18 6 0 0.050035 0.689359 -0.933921 19 6 0 0.182798 -0.849584 -0.831467 20 1 0 0.045604 1.048488 -1.981308 21 1 0 0.154935 -1.362095 -1.808895 22 8 0 2.148418 -2.071969 0.091019 23 8 0 1.674302 2.342468 -0.017823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2823254 0.9082649 0.6801535 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 475.6049399866 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.006244 -0.001746 -0.006596 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) = -0.113895095650 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9976 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 0.030710380 -0.006947752 0.012575459 2 6 -0.018947087 -0.005679458 -0.019105193 3 6 -0.008932458 0.008605018 -0.010101014 4 6 -0.059087210 -0.020774006 -0.066860713 5 1 0.007301174 0.000293442 0.003486294 6 1 -0.007925535 0.002993593 0.002306536 7 1 0.030246148 0.028882288 0.024829163 8 1 -0.007285124 -0.004127110 0.005273978 9 6 -0.002890831 0.005706585 0.005512628 10 6 -0.002746352 -0.007328128 0.000814947 11 1 -0.002206243 -0.006867663 0.001147966 12 1 -0.001824210 0.006608354 -0.000682383 13 1 0.002091061 0.004135586 -0.001371640 14 1 0.002070821 -0.003667963 -0.002594578 15 6 0.015581086 -0.009562756 -0.005882622 16 8 -0.012539261 -0.000715149 0.002738412 17 6 0.014384158 0.010866948 -0.006913839 18 6 0.017760519 0.000906228 0.027887117 19 6 0.017066617 -0.003219995 0.028643833 20 1 0.003344184 -0.002021729 -0.005328310 21 1 0.003822053 0.002520436 -0.004918423 22 8 -0.010329609 0.009158617 0.003505588 23 8 -0.009664281 -0.009765385 0.005036794 ------------------------------------------------------------------- Cartesian Forces: Max 0.066860713 RMS 0.015729386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038344365 RMS 0.006942104 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 --- -0.01166 0.00319 0.00690 0.00909 0.01047 Eigenvalues --- 0.01344 0.01420 0.02078 0.02176 0.02334 Eigenvalues --- 0.02510 0.02917 0.03313 0.03371 0.03592 Eigenvalues --- 0.03806 0.03946 0.04175 0.04353 0.04686 Eigenvalues --- 0.04870 0.05054 0.05392 0.05895 0.06275 Eigenvalues --- 0.06431 0.07469 0.07792 0.08175 0.08429 Eigenvalues --- 0.09452 0.10455 0.10595 0.11669 0.13790 Eigenvalues --- 0.14397 0.14690 0.17344 0.17872 0.20403 Eigenvalues --- 0.22289 0.22607 0.30168 0.31327 0.31527 Eigenvalues --- 0.32419 0.33165 0.37347 0.37671 0.37742 Eigenvalues --- 0.38590 0.39675 0.39744 0.40437 0.41093 Eigenvalues --- 0.41706 0.42226 0.43513 0.45168 0.60345 Eigenvalues --- 0.76237 1.34152 1.35111 Eigenvectors required to have negative eigenvalues: D13 D11 D15 D38 D32 1 0.27395 0.25391 0.25042 -0.24789 -0.23910 D35 A49 D39 D12 D33 1 -0.23654 0.22457 -0.19590 0.18805 -0.18711 RFO step: Lambda0=8.387812908D-03 Lambda=-5.47503347D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.04484556 RMS(Int)= 0.00552771 Iteration 2 RMS(Cart)= 0.00519756 RMS(Int)= 0.00058976 Iteration 3 RMS(Cart)= 0.00008335 RMS(Int)= 0.00058278 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00058278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89892 -0.00255 0.00000 0.00195 0.00192 2.90084 R2 2.88962 -0.01059 0.00000 -0.01990 -0.01988 2.86974 R3 2.09742 0.00616 0.00000 0.00730 0.00730 2.10472 R4 2.10167 0.00845 0.00000 0.01534 0.01534 2.11701 R5 2.82790 -0.00225 0.00000 0.00343 0.00316 2.83106 R6 2.09212 0.00652 0.00000 0.01063 0.01063 2.10275 R7 3.01075 -0.02606 0.00000 -0.05711 -0.05710 2.95365 R8 3.00640 -0.01610 0.00000 -0.01214 -0.01205 2.99435 R9 2.83572 -0.00216 0.00000 0.00266 0.00271 2.83843 R10 2.09208 0.00655 0.00000 0.00997 0.00997 2.10205 R11 2.98527 -0.02717 0.00000 -0.05624 -0.05608 2.92918 R12 2.08733 0.00481 0.00000 0.00371 0.00371 2.09104 R13 2.12390 0.00969 0.00000 -0.00502 -0.00502 2.11888 R14 2.52578 0.00787 0.00000 0.00628 0.00600 2.53177 R15 2.05435 0.00450 0.00000 0.00666 0.00666 2.06101 R16 2.05500 0.00446 0.00000 0.00605 0.00605 2.06105 R17 2.63458 0.00273 0.00000 0.00433 0.00429 2.63887 R18 2.86196 0.00067 0.00000 -0.00289 -0.00291 2.85905 R19 2.29263 0.01324 0.00000 0.00741 0.00741 2.30005 R20 2.63579 0.00231 0.00000 0.00367 0.00366 2.63945 R21 2.86243 0.00116 0.00000 -0.00182 -0.00178 2.86065 R22 2.29233 0.01364 0.00000 0.00772 0.00772 2.30004 R23 2.92540 0.00397 0.00000 0.01123 0.01148 2.93688 R24 2.09241 0.00571 0.00000 0.01299 0.01299 2.10540 R25 2.08625 0.00583 0.00000 0.01243 0.01243 2.09868 A1 1.96792 -0.00339 0.00000 -0.00843 -0.00834 1.95959 A2 1.90792 0.00317 0.00000 0.01959 0.01946 1.92739 A3 1.90317 -0.00168 0.00000 -0.01025 -0.01030 1.89287 A4 1.98090 0.00197 0.00000 0.00338 0.00349 1.98439 A5 1.85148 -0.00069 0.00000 -0.00626 -0.00663 1.84485 A6 1.84628 0.00054 0.00000 0.00078 0.00087 1.84715 A7 1.93756 0.00236 0.00000 0.00300 0.00297 1.94053 A8 1.92037 0.00160 0.00000 0.00743 0.00746 1.92784 A9 1.88105 -0.00605 0.00000 -0.01536 -0.01546 1.86558 A10 1.95989 -0.00177 0.00000 -0.00474 -0.00479 1.95510 A11 1.84007 -0.00013 0.00000 -0.00686 -0.00691 1.83316 A12 1.92182 0.00376 0.00000 0.01567 0.01582 1.93765 A13 1.82561 0.00451 0.00000 -0.00734 -0.00720 1.81841 A14 1.93684 0.00316 0.00000 0.00428 0.00442 1.94126 A15 2.00144 -0.01201 0.00000 -0.02672 -0.02689 1.97454 A16 1.94241 -0.00252 0.00000 0.00357 0.00327 1.94568 A17 1.86907 0.00140 0.00000 0.00460 0.00433 1.87340 A18 1.88748 0.00517 0.00000 0.02085 0.02095 1.90843 A19 1.80714 0.01115 0.00000 0.02159 0.02133 1.82847 A20 1.78371 0.00327 0.00000 0.06275 0.05959 1.84330 A21 1.66965 0.02720 0.00000 0.07190 0.07114 1.74079 A22 1.83499 0.00172 0.00000 0.05054 0.04764 1.88263 A23 1.70019 0.00643 0.00000 0.08731 0.08232 1.78252 A24 1.98131 -0.00029 0.00000 0.00685 0.00666 1.98797 A25 2.10724 -0.00155 0.00000 -0.00872 -0.00865 2.09859 A26 2.19440 0.00184 0.00000 0.00207 0.00215 2.19655 A27 1.98693 -0.00115 0.00000 0.00023 0.00035 1.98729 A28 2.10440 -0.00091 0.00000 -0.00511 -0.00518 2.09922 A29 2.19044 0.00204 0.00000 0.00475 0.00469 2.19513 A30 1.92957 0.00333 0.00000 0.00555 0.00550 1.93507 A31 2.05529 -0.00762 0.00000 -0.01825 -0.01825 2.03703 A32 2.29815 0.00431 0.00000 0.01289 0.01289 2.31103 A33 1.92567 -0.00433 0.00000 -0.00718 -0.00720 1.91847 A34 1.93110 0.00344 0.00000 0.00635 0.00638 1.93748 A35 2.05360 -0.00779 0.00000 -0.01913 -0.01919 2.03440 A36 2.29849 0.00435 0.00000 0.01276 0.01270 2.31119 A37 1.93175 0.00238 0.00000 0.02338 0.02345 1.95520 A38 1.91275 0.00191 0.00000 0.00845 0.00840 1.92116 A39 1.93228 -0.00349 0.00000 -0.01723 -0.01727 1.91501 A40 1.81670 -0.00139 0.00000 -0.00365 -0.00393 1.81277 A41 1.90095 0.00080 0.00000 -0.00404 -0.00398 1.89697 A42 1.96642 0.00005 0.00000 -0.00511 -0.00509 1.96132 A43 1.91828 0.00156 0.00000 0.01939 0.01922 1.93750 A44 1.86226 0.00334 0.00000 0.00805 0.00800 1.87026 A45 1.95552 -0.00340 0.00000 -0.01628 -0.01617 1.93935 A46 1.81797 -0.00108 0.00000 -0.00242 -0.00245 1.81552 A47 1.92087 0.00085 0.00000 -0.00030 -0.00022 1.92065 A48 1.98312 -0.00095 0.00000 -0.00622 -0.00633 1.97679 A49 3.47679 0.03834 0.00000 0.09349 0.09247 3.56926 A50 2.68517 -0.02297 0.00000 -0.21235 -0.21366 2.47151 D1 -0.71830 -0.00486 0.00000 0.02343 0.02321 -0.69510 D2 -2.89875 -0.00541 0.00000 0.02202 0.02181 -2.87693 D3 1.28863 -0.00723 0.00000 0.00802 0.00775 1.29638 D4 1.50244 -0.00230 0.00000 0.03704 0.03699 1.53943 D5 -0.67800 -0.00286 0.00000 0.03563 0.03560 -0.64240 D6 -2.77381 -0.00467 0.00000 0.02163 0.02154 -2.75228 D7 -2.76998 -0.00085 0.00000 0.04303 0.04290 -2.72708 D8 1.33277 -0.00140 0.00000 0.04163 0.04150 1.37427 D9 -0.76305 -0.00322 0.00000 0.02762 0.02744 -0.73560 D10 -0.31231 0.00763 0.00000 -0.02268 -0.02272 -0.33503 D11 -2.21610 0.00122 0.00000 -0.10443 -0.10461 -2.32071 D12 -2.49383 0.00449 0.00000 -0.04517 -0.04523 -2.53907 D13 1.88556 -0.00191 0.00000 -0.12692 -0.12712 1.75844 D14 1.76960 0.00322 0.00000 -0.04401 -0.04400 1.72560 D15 -0.13419 -0.00319 0.00000 -0.12576 -0.12588 -0.26007 D16 0.95271 -0.00304 0.00000 -0.00684 -0.00694 0.94576 D17 -2.16684 -0.00269 0.00000 -0.01628 -0.01636 -2.18320 D18 3.11072 -0.00049 0.00000 0.00162 0.00151 3.11222 D19 -0.00883 -0.00014 0.00000 -0.00782 -0.00791 -0.01674 D20 -1.07959 0.00301 0.00000 0.01370 0.01370 -1.06589 D21 2.08404 0.00336 0.00000 0.00426 0.00429 2.08833 D22 0.97360 0.00029 0.00000 0.02597 0.02595 0.99955 D23 -0.98735 -0.00091 0.00000 0.01546 0.01523 -0.97211 D24 3.11506 0.00014 0.00000 0.02819 0.02803 -3.14010 D25 3.04407 -0.00001 0.00000 0.01839 0.01850 3.06257 D26 1.08312 -0.00121 0.00000 0.00788 0.00778 1.09091 D27 -1.09766 -0.00016 0.00000 0.02061 0.02058 -1.07708 D28 -1.12129 -0.00016 0.00000 0.01718 0.01722 -1.10407 D29 -3.08224 -0.00136 0.00000 0.00667 0.00651 -3.07573 D30 1.02016 -0.00030 0.00000 0.01940 0.01931 1.03947 D31 1.20118 -0.00769 0.00000 0.00732 0.00725 1.20843 D32 -1.48399 0.01528 0.00000 0.21967 0.22092 -1.26308 D33 3.06653 0.00041 0.00000 0.10017 0.09966 -3.11699 D34 -2.98565 -0.00636 0.00000 0.00945 0.00917 -2.97648 D35 0.61237 0.01661 0.00000 0.22180 0.22283 0.83520 D36 -1.12029 0.00174 0.00000 0.10230 0.10158 -1.01871 D37 -0.84070 -0.00600 0.00000 0.02053 0.02022 -0.82048 D38 2.75731 0.01697 0.00000 0.23288 0.23389 2.99120 D39 1.02465 0.00210 0.00000 0.11338 0.11263 1.13729 D40 -1.08207 0.00734 0.00000 0.01988 0.01989 -1.06218 D41 2.00533 0.00704 0.00000 0.01757 0.01758 2.02291 D42 3.10848 0.00218 0.00000 0.01729 0.01722 3.12571 D43 -0.08730 0.00189 0.00000 0.01499 0.01491 -0.07239 D44 1.04897 -0.00351 0.00000 -0.01267 -0.01278 1.03619 D45 -2.14682 -0.00381 0.00000 -0.01497 -0.01509 -2.16191 D46 -0.89856 -0.00031 0.00000 -0.00796 -0.00799 -0.90655 D47 1.09531 0.00045 0.00000 0.00558 0.00573 1.10103 D48 -3.00825 -0.00057 0.00000 -0.00697 -0.00684 -3.01509 D49 -2.91545 -0.00006 0.00000 0.01306 0.01282 -2.90263 D50 -0.92158 0.00070 0.00000 0.02661 0.02654 -0.89505 D51 1.25804 -0.00032 0.00000 0.01406 0.01397 1.27202 D52 1.27273 -0.00067 0.00000 -0.00507 -0.00532 1.26741 D53 -3.01659 0.00009 0.00000 0.00847 0.00840 -3.00819 D54 -0.83696 -0.00093 0.00000 -0.00408 -0.00417 -0.84113 D55 -0.01496 0.00101 0.00000 -0.00669 -0.00681 -0.02176 D56 -3.09923 0.00144 0.00000 -0.00388 -0.00398 -3.10321 D57 3.10330 0.00058 0.00000 0.00315 0.00307 3.10637 D58 0.01902 0.00101 0.00000 0.00596 0.00590 0.02492 D59 -0.07130 0.00009 0.00000 -0.00092 -0.00105 -0.07235 D60 3.08824 -0.00129 0.00000 -0.01026 -0.01018 3.07805 D61 -1.90556 -0.00363 0.00000 -0.00088 -0.00083 -1.90639 D62 0.08396 0.00035 0.00000 0.01563 0.01570 0.09965 D63 2.21585 -0.00097 0.00000 0.00666 0.00664 2.22249 D64 1.21476 -0.00216 0.00000 0.00974 0.00977 1.22453 D65 -3.07890 0.00181 0.00000 0.02624 0.02630 -3.05260 D66 -0.94701 0.00049 0.00000 0.01727 0.01724 -0.92977 D67 0.02693 -0.00050 0.00000 -0.01516 -0.01514 0.01178 D68 -3.11292 0.00068 0.00000 -0.00240 -0.00258 -3.11550 D69 2.07970 0.00314 0.00000 0.04283 0.04291 2.12261 D70 0.02607 0.00053 0.00000 0.02371 0.02371 0.04979 D71 -2.07530 0.00084 0.00000 0.03365 0.03368 -2.04162 D72 -1.06396 0.00173 0.00000 0.02765 0.02764 -1.03632 D73 -3.11759 -0.00089 0.00000 0.00853 0.00845 -3.10915 D74 1.06422 -0.00058 0.00000 0.01847 0.01841 1.08263 D75 -0.10106 -0.00061 0.00000 -0.02753 -0.02768 -0.12875 D76 -2.13011 -0.00330 0.00000 -0.05176 -0.05179 -2.18190 D77 2.06278 -0.00313 0.00000 -0.04647 -0.04657 2.01622 D78 1.96564 0.00232 0.00000 0.00175 0.00166 1.96730 D79 -0.06340 -0.00037 0.00000 -0.02248 -0.02245 -0.08585 D80 -2.15369 -0.00020 0.00000 -0.01719 -0.01723 -2.17092 D81 -2.26080 0.00246 0.00000 -0.00787 -0.00797 -2.26876 D82 1.99335 -0.00023 0.00000 -0.03210 -0.03208 1.96127 D83 -0.09695 -0.00006 0.00000 -0.02681 -0.02685 -0.12380 Item Value Threshold Converged? Maximum Force 0.038344 0.000450 NO RMS Force 0.006942 0.000300 NO Maximum Displacement 0.339334 0.001800 NO RMS Displacement 0.047418 0.001200 NO Predicted change in Energy=-2.435620D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202664 0.637113 1.176641 2 6 0 1.470068 1.305259 -0.179263 3 6 0 1.545051 -1.240932 -0.372246 4 6 0 1.529801 -0.845764 1.162156 5 1 0 1.709337 1.199314 1.993766 6 1 0 0.105780 0.703494 1.394485 7 1 0 2.376897 -1.460005 1.522079 8 1 0 0.651226 -1.353296 1.639385 9 6 0 2.728568 0.782486 -0.801582 10 6 0 2.763061 -0.551776 -0.917788 11 1 0 1.607947 -2.343725 -0.503496 12 1 0 1.487170 2.412533 -0.070550 13 1 0 3.519206 1.470605 -1.103044 14 1 0 3.596128 -1.136246 -1.310133 15 6 0 -1.031950 1.220470 -0.579779 16 8 0 -1.722745 0.080339 -0.163946 17 6 0 -0.986944 -1.063849 -0.480649 18 6 0 0.319840 -0.700014 -1.152594 19 6 0 0.324149 0.854071 -1.141697 20 1 0 0.318187 -1.116902 -2.185788 21 1 0 0.450888 1.299409 -2.151147 22 8 0 -1.595279 2.288270 -0.425272 23 8 0 -1.493570 -2.133071 -0.195173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535057 0.000000 3 C 2.458318 2.554594 0.000000 4 C 1.518601 2.535719 1.584544 0.000000 5 H 1.113769 2.188728 3.402910 2.214983 0.000000 6 H 1.120275 2.167969 2.995602 2.117076 1.782237 7 H 2.428179 3.370992 2.080487 1.106530 2.782103 8 H 2.116587 3.323537 2.204135 1.121263 2.785857 9 C 2.502575 1.498130 2.383120 2.818599 3.004421 10 C 2.869657 2.380301 1.502032 2.435883 3.557218 11 H 3.445651 3.665955 1.112356 2.241516 4.335865 12 H 2.188275 1.112729 3.666357 3.483945 2.404716 13 H 3.355301 2.253814 3.432752 3.801897 3.597146 14 H 3.880402 3.429277 2.257766 3.235166 4.464367 15 C 2.901519 2.535290 3.569664 3.723738 3.760084 16 O 3.265759 3.419754 3.530954 3.632529 4.205593 17 C 3.230210 3.426428 2.540493 3.013365 4.302855 18 C 2.827122 2.508290 1.550057 2.615973 3.929087 19 C 2.488685 1.563003 2.543953 3.106570 3.445151 20 H 3.894200 3.349602 2.193061 3.570750 4.976829 21 H 3.475338 2.219704 3.288619 4.091918 4.332899 22 O 3.622282 3.228495 4.724378 4.701938 4.237695 23 O 4.101886 4.539330 3.171827 3.555316 5.114182 6 7 8 9 10 6 H 0.000000 7 H 3.139264 0.000000 8 H 2.141931 1.732942 0.000000 9 C 3.421690 3.248359 3.851653 0.000000 10 C 3.739446 2.631911 3.411953 1.339757 0.000000 11 H 3.891579 2.339915 2.547196 3.334342 2.171867 12 H 2.641095 4.280728 4.219496 2.175437 3.336591 13 H 4.298557 4.096903 4.870384 1.090640 2.167049 14 H 4.783527 3.100447 4.173634 2.166291 1.090660 15 C 2.336539 4.819024 3.792366 3.792429 4.202049 16 O 2.482042 4.692803 3.308028 4.551238 4.592418 17 C 2.798869 3.934880 2.694795 4.161367 3.809966 18 C 2.916036 3.458749 2.886475 2.850085 2.458950 19 C 2.550016 4.082209 3.565651 2.429409 2.823975 20 H 4.022103 4.254913 3.846914 3.366546 2.811512 21 H 3.611886 4.981613 4.630887 2.697473 3.208458 22 O 2.952394 5.798269 4.750852 4.593979 5.225281 23 O 3.623676 4.287480 2.928105 5.166687 4.597997 11 12 13 14 15 11 H 0.000000 12 H 4.777449 0.000000 13 H 4.308304 2.466261 0.000000 14 H 2.462018 4.310232 2.616194 0.000000 15 C 4.436030 2.833071 4.587962 5.244676 0.000000 16 O 4.133387 3.968804 5.503889 5.575323 1.396429 17 C 2.893452 4.286566 5.207323 4.658093 2.286911 18 C 2.186855 3.495916 3.866521 3.308954 2.417377 19 C 3.504474 2.220085 3.254227 3.833481 1.512946 20 H 2.449221 4.277576 4.256060 3.392940 3.140929 21 H 4.162447 2.577170 3.246907 4.065987 2.161997 22 O 5.632243 3.105280 5.223592 6.281798 1.217132 23 O 3.123916 5.437174 6.240083 5.304887 3.406942 16 17 18 19 20 16 O 0.000000 17 C 1.396735 0.000000 18 C 2.399693 1.513793 0.000000 19 C 2.396755 2.415444 1.554130 0.000000 20 H 3.112335 2.147948 1.114131 2.230447 0.000000 21 H 3.187440 3.231549 2.238744 1.110575 2.420200 22 O 2.226993 3.407321 3.623054 2.500879 4.284385 23 O 2.225462 1.217129 2.501752 3.622573 2.877084 21 22 23 21 H 0.000000 22 O 2.853644 0.000000 23 O 4.403257 4.428493 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802313 -0.569148 1.478277 2 6 0 -0.960598 -1.351422 0.167021 3 6 0 -1.268834 1.156422 -0.209353 4 6 0 -1.267112 0.870804 1.349235 5 1 0 -1.280458 -1.120139 2.319862 6 1 0 0.288145 -0.514429 1.729126 7 1 0 -2.179763 1.423818 1.641900 8 1 0 -0.456540 1.492174 1.811948 9 6 0 -2.241517 -0.996283 -0.524003 10 6 0 -2.397767 0.317312 -0.736141 11 1 0 -1.431029 2.236405 -0.420696 12 1 0 -0.876834 -2.445108 0.354104 13 1 0 -2.953379 -1.776437 -0.796236 14 1 0 -3.268796 0.790487 -1.191062 15 6 0 1.534149 -1.053651 -0.172485 16 8 0 2.100280 0.173570 0.178851 17 6 0 1.270772 1.217096 -0.238089 18 6 0 0.027021 0.683795 -0.916501 19 6 0 0.168862 -0.859047 -0.794679 20 1 0 0.023510 1.027006 -1.976445 21 1 0 0.118090 -1.382747 -1.772706 22 8 0 2.190208 -2.049074 0.072728 23 8 0 1.664646 2.347216 -0.016514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2924607 0.9080540 0.6795607 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 475.9062030148 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.004631 -0.000985 -0.005570 Ang= 0.84 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) = -0.137208788316 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9971 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 0.018741927 -0.001545830 0.011640753 2 6 -0.009872857 -0.001211646 -0.010025059 3 6 -0.002024538 0.003663311 0.003043370 4 6 -0.034708360 -0.022302486 -0.049177442 5 1 0.006040782 -0.001181207 0.000566252 6 1 -0.003371230 0.003713773 0.002902104 7 1 0.015794908 0.024437208 0.015399161 8 1 -0.003629128 -0.003321778 0.001955695 9 6 0.001266952 0.003087563 0.004856140 10 6 -0.000005192 -0.003828141 0.000086126 11 1 -0.001913505 -0.003378367 0.002020923 12 1 -0.001733155 0.003177835 -0.000451199 13 1 0.000783506 0.001982401 -0.000594074 14 1 0.000444509 -0.001760399 -0.001828093 15 6 0.006828714 -0.003232730 -0.003021670 16 8 -0.006539808 -0.000480528 -0.000165629 17 6 0.006425119 0.003727666 -0.003664655 18 6 0.007103124 0.002094062 0.014813011 19 6 0.006223045 -0.004032591 0.014168030 20 1 0.001273501 0.000116117 -0.003268672 21 1 0.001606199 0.000532185 -0.002984106 22 8 -0.004533517 0.003271194 0.001347532 23 8 -0.004200996 -0.003527614 0.002381502 ------------------------------------------------------------------- Cartesian Forces: Max 0.049177442 RMS 0.010009861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026430112 RMS 0.004280872 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 --- -0.01045 0.00321 0.00695 0.01045 0.01176 Eigenvalues --- 0.01336 0.01411 0.02095 0.02177 0.02341 Eigenvalues --- 0.02516 0.02958 0.03287 0.03332 0.03581 Eigenvalues --- 0.03812 0.03918 0.04149 0.04274 0.04655 Eigenvalues --- 0.04857 0.05075 0.05312 0.05862 0.06259 Eigenvalues --- 0.06422 0.07439 0.07834 0.08170 0.08427 Eigenvalues --- 0.09410 0.10453 0.10594 0.11647 0.13769 Eigenvalues --- 0.14625 0.15042 0.17406 0.17884 0.20345 Eigenvalues --- 0.22259 0.22575 0.30136 0.31310 0.31513 Eigenvalues --- 0.32415 0.33160 0.37330 0.37675 0.37740 Eigenvalues --- 0.38579 0.39673 0.39741 0.40435 0.41084 Eigenvalues --- 0.41706 0.42221 0.43510 0.45166 0.60337 Eigenvalues --- 0.76215 1.34151 1.35112 Eigenvectors required to have negative eigenvalues: D13 D11 D15 D35 D38 1 0.28037 0.26550 0.26177 -0.21970 -0.21844 D12 D32 D36 D39 D10 1 0.20347 -0.20226 -0.19100 -0.18974 0.18861 RFO step: Lambda0=6.399908403D-03 Lambda=-3.28793053D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.04728704 RMS(Int)= 0.00413619 Iteration 2 RMS(Cart)= 0.00407481 RMS(Int)= 0.00069914 Iteration 3 RMS(Cart)= 0.00002805 RMS(Int)= 0.00069857 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00069857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90084 -0.00100 0.00000 -0.00168 -0.00164 2.89920 R2 2.86974 -0.00395 0.00000 0.00897 0.00927 2.87901 R3 2.10472 0.00257 0.00000 0.00199 0.00199 2.10670 R4 2.11701 0.00409 0.00000 0.00761 0.00761 2.12463 R5 2.83106 -0.00018 0.00000 0.00276 0.00261 2.83367 R6 2.10275 0.00309 0.00000 0.00303 0.00303 2.10579 R7 2.95365 -0.00916 0.00000 0.03812 0.03812 2.99177 R8 2.99435 -0.01641 0.00000 -0.10940 -0.10922 2.88514 R9 2.83843 -0.00053 0.00000 0.00349 0.00335 2.84178 R10 2.10205 0.00300 0.00000 0.00485 0.00485 2.10690 R11 2.92918 -0.00986 0.00000 0.06370 0.06372 2.99291 R12 2.09104 0.00354 0.00000 0.01152 0.01152 2.10256 R13 2.11888 0.00518 0.00000 -0.00182 -0.00182 2.11706 R14 2.53177 0.00336 0.00000 0.00330 0.00295 2.53472 R15 2.06101 0.00198 0.00000 0.00384 0.00384 2.06485 R16 2.06105 0.00194 0.00000 0.00268 0.00268 2.06373 R17 2.63887 0.00132 0.00000 0.00446 0.00455 2.64342 R18 2.85905 0.00033 0.00000 -0.00494 -0.00495 2.85411 R19 2.30005 0.00514 0.00000 0.00335 0.00335 2.30340 R20 2.63945 0.00102 0.00000 0.00403 0.00410 2.64355 R21 2.86065 0.00043 0.00000 -0.00614 -0.00619 2.85447 R22 2.30004 0.00541 0.00000 0.00379 0.00379 2.30383 R23 2.93688 0.00182 0.00000 -0.00771 -0.00777 2.92911 R24 2.10540 0.00299 0.00000 0.00614 0.00614 2.11154 R25 2.09868 0.00311 0.00000 0.00640 0.00640 2.10508 A1 1.95959 -0.00373 0.00000 -0.02278 -0.02253 1.93706 A2 1.92739 0.00234 0.00000 0.01771 0.01757 1.94495 A3 1.89287 -0.00071 0.00000 0.00026 0.00016 1.89302 A4 1.98439 0.00174 0.00000 0.00136 0.00166 1.98605 A5 1.84485 0.00036 0.00000 0.00324 0.00279 1.84764 A6 1.84715 0.00001 0.00000 0.00085 0.00084 1.84799 A7 1.94053 0.00025 0.00000 0.00255 0.00248 1.94301 A8 1.92784 0.00112 0.00000 0.01312 0.01325 1.94109 A9 1.86558 -0.00296 0.00000 -0.00925 -0.00956 1.85603 A10 1.95510 -0.00125 0.00000 0.00017 -0.00004 1.95506 A11 1.83316 0.00040 0.00000 -0.01201 -0.01191 1.82125 A12 1.93765 0.00234 0.00000 0.00376 0.00393 1.94158 A13 1.81841 0.00248 0.00000 0.00551 0.00551 1.82392 A14 1.94126 0.00138 0.00000 0.01532 0.01533 1.95659 A15 1.97454 -0.00659 0.00000 -0.00962 -0.00998 1.96456 A16 1.94568 -0.00149 0.00000 0.01105 0.01070 1.95638 A17 1.87340 0.00091 0.00000 -0.01427 -0.01422 1.85918 A18 1.90843 0.00312 0.00000 -0.00797 -0.00771 1.90072 A19 1.82847 0.00879 0.00000 0.03559 0.03551 1.86398 A20 1.84330 0.00154 0.00000 0.03657 0.03313 1.87643 A21 1.74079 0.01764 0.00000 0.10123 0.09990 1.84069 A22 1.88263 -0.00002 0.00000 0.04186 0.03877 1.92140 A23 1.78252 0.00309 0.00000 0.04599 0.03973 1.82225 A24 1.98797 0.00012 0.00000 0.01072 0.01059 1.99856 A25 2.09859 -0.00100 0.00000 -0.00866 -0.00865 2.08995 A26 2.19655 0.00088 0.00000 -0.00188 -0.00187 2.19468 A27 1.98729 -0.00048 0.00000 -0.00209 -0.00223 1.98506 A28 2.09922 -0.00064 0.00000 -0.00250 -0.00244 2.09678 A29 2.19513 0.00111 0.00000 0.00436 0.00441 2.19954 A30 1.93507 0.00148 0.00000 0.00018 0.00006 1.93514 A31 2.03703 -0.00368 0.00000 -0.00936 -0.00932 2.02771 A32 2.31103 0.00220 0.00000 0.00926 0.00930 2.32034 A33 1.91847 -0.00199 0.00000 -0.00452 -0.00456 1.91391 A34 1.93748 0.00163 0.00000 0.00002 -0.00015 1.93733 A35 2.03440 -0.00376 0.00000 -0.00987 -0.00980 2.02460 A36 2.31119 0.00212 0.00000 0.00971 0.00977 2.32096 A37 1.95520 0.00191 0.00000 0.01001 0.01012 1.96532 A38 1.92116 0.00104 0.00000 0.00429 0.00403 1.92519 A39 1.91501 -0.00170 0.00000 -0.01572 -0.01563 1.89938 A40 1.81277 -0.00065 0.00000 0.00176 0.00166 1.81443 A41 1.89697 -0.00006 0.00000 0.00126 0.00128 1.89825 A42 1.96132 -0.00042 0.00000 -0.00025 -0.00020 1.96112 A43 1.93750 0.00191 0.00000 0.01482 0.01506 1.95256 A44 1.87026 0.00127 0.00000 -0.00481 -0.00511 1.86515 A45 1.93935 -0.00168 0.00000 -0.01392 -0.01394 1.92542 A46 1.81552 -0.00048 0.00000 0.00068 0.00065 1.81617 A47 1.92065 -0.00010 0.00000 0.00364 0.00365 1.92430 A48 1.97679 -0.00073 0.00000 0.00099 0.00100 1.97778 A49 3.56926 0.02643 0.00000 0.13683 0.13541 3.70467 A50 2.47151 -0.01588 0.00000 -0.17531 -0.17669 2.29482 D1 -0.69510 -0.00439 0.00000 0.03363 0.03319 -0.66190 D2 -2.87693 -0.00377 0.00000 0.02192 0.02151 -2.85542 D3 1.29638 -0.00544 0.00000 0.01549 0.01504 1.31142 D4 1.53943 -0.00312 0.00000 0.03175 0.03159 1.57103 D5 -0.64240 -0.00250 0.00000 0.02004 0.01991 -0.62249 D6 -2.75228 -0.00417 0.00000 0.01361 0.01344 -2.73884 D7 -2.72708 -0.00224 0.00000 0.04262 0.04247 -2.68461 D8 1.37427 -0.00162 0.00000 0.03091 0.03079 1.40506 D9 -0.73560 -0.00329 0.00000 0.02448 0.02432 -0.71129 D10 -0.33503 0.00560 0.00000 -0.03216 -0.03246 -0.36749 D11 -2.32071 0.00128 0.00000 -0.10894 -0.10852 -2.42922 D12 -2.53907 0.00410 0.00000 -0.03833 -0.03887 -2.57794 D13 1.75844 -0.00021 0.00000 -0.11511 -0.11493 1.64351 D14 1.72560 0.00296 0.00000 -0.04209 -0.04251 1.68310 D15 -0.26007 -0.00135 0.00000 -0.11886 -0.11857 -0.37864 D16 0.94576 -0.00132 0.00000 -0.01598 -0.01636 0.92940 D17 -2.18320 -0.00129 0.00000 -0.03027 -0.03044 -2.21364 D18 3.11222 -0.00060 0.00000 0.00324 0.00292 3.11514 D19 -0.01674 -0.00056 0.00000 -0.01105 -0.01115 -0.02789 D20 -1.06589 0.00181 0.00000 0.00034 0.00021 -1.06568 D21 2.08833 0.00184 0.00000 -0.01395 -0.01386 2.07447 D22 0.99955 0.00079 0.00000 0.02914 0.02907 1.02862 D23 -0.97211 -0.00029 0.00000 0.02359 0.02361 -0.94850 D24 -3.14010 0.00083 0.00000 0.03447 0.03444 -3.10565 D25 3.06257 -0.00012 0.00000 0.02187 0.02185 3.08442 D26 1.09091 -0.00120 0.00000 0.01632 0.01639 1.10730 D27 -1.07708 -0.00008 0.00000 0.02720 0.02722 -1.04986 D28 -1.10407 -0.00008 0.00000 0.01678 0.01666 -1.08741 D29 -3.07573 -0.00116 0.00000 0.01123 0.01121 -3.06453 D30 1.03947 -0.00005 0.00000 0.02210 0.02203 1.06150 D31 1.20843 -0.00499 0.00000 0.01094 0.01086 1.21929 D32 -1.26308 0.01090 0.00000 0.18625 0.18755 -1.07553 D33 -3.11699 0.00075 0.00000 0.08588 0.08513 -3.03185 D34 -2.97648 -0.00456 0.00000 0.03534 0.03533 -2.94115 D35 0.83520 0.01132 0.00000 0.21065 0.21202 1.04722 D36 -1.01871 0.00117 0.00000 0.11029 0.10961 -0.90910 D37 -0.82048 -0.00432 0.00000 0.02940 0.02937 -0.79111 D38 2.99120 0.01156 0.00000 0.20471 0.20606 -3.08592 D39 1.13729 0.00141 0.00000 0.10435 0.10365 1.24093 D40 -1.06218 0.00418 0.00000 0.02476 0.02518 -1.03699 D41 2.02291 0.00394 0.00000 0.02070 0.02097 2.04388 D42 3.12571 0.00181 0.00000 -0.00258 -0.00240 3.12330 D43 -0.07239 0.00157 0.00000 -0.00663 -0.00662 -0.07901 D44 1.03619 -0.00171 0.00000 0.00973 0.00982 1.04601 D45 -2.16191 -0.00195 0.00000 0.00567 0.00561 -2.15630 D46 -0.90655 -0.00049 0.00000 -0.00418 -0.00406 -0.91061 D47 1.10103 0.00048 0.00000 0.00656 0.00662 1.10765 D48 -3.01509 -0.00051 0.00000 -0.00160 -0.00155 -3.01664 D49 -2.90263 -0.00052 0.00000 0.00301 0.00303 -2.89960 D50 -0.89505 0.00045 0.00000 0.01375 0.01371 -0.88134 D51 1.27202 -0.00054 0.00000 0.00560 0.00554 1.27756 D52 1.26741 -0.00107 0.00000 0.00281 0.00292 1.27032 D53 -3.00819 -0.00010 0.00000 0.01355 0.01359 -2.99460 D54 -0.84113 -0.00109 0.00000 0.00539 0.00543 -0.83571 D55 -0.02176 0.00019 0.00000 -0.02008 -0.02008 -0.04184 D56 -3.10321 0.00052 0.00000 -0.01548 -0.01529 -3.11850 D57 3.10637 0.00014 0.00000 -0.00490 -0.00508 3.10130 D58 0.02492 0.00047 0.00000 -0.00030 -0.00029 0.02464 D59 -0.07235 0.00023 0.00000 0.00540 0.00543 -0.06692 D60 3.07805 -0.00065 0.00000 -0.00207 -0.00196 3.07610 D61 -1.90639 -0.00200 0.00000 0.01142 0.01157 -1.89483 D62 0.09965 0.00009 0.00000 0.01292 0.01286 0.11252 D63 2.22249 -0.00111 0.00000 0.01638 0.01632 2.23881 D64 1.22453 -0.00098 0.00000 0.02032 0.02048 1.24501 D65 -3.05260 0.00111 0.00000 0.02182 0.02178 -3.03083 D66 -0.92977 -0.00009 0.00000 0.02527 0.02524 -0.90453 D67 0.01178 -0.00049 0.00000 -0.02240 -0.02238 -0.01060 D68 -3.11550 0.00039 0.00000 -0.01386 -0.01397 -3.12947 D69 2.12261 0.00226 0.00000 0.04040 0.04023 2.16284 D70 0.04979 0.00045 0.00000 0.02920 0.02922 0.07900 D71 -2.04162 0.00131 0.00000 0.02795 0.02795 -2.01367 D72 -1.03632 0.00112 0.00000 0.02981 0.02966 -1.00666 D73 -3.10915 -0.00069 0.00000 0.01861 0.01865 -3.09050 D74 1.08263 0.00018 0.00000 0.01736 0.01738 1.10001 D75 -0.12875 -0.00011 0.00000 -0.02416 -0.02408 -0.15283 D76 -2.18190 -0.00262 0.00000 -0.03920 -0.03924 -2.22114 D77 2.01622 -0.00180 0.00000 -0.04456 -0.04460 1.97161 D78 1.96730 0.00228 0.00000 -0.00927 -0.00916 1.95814 D79 -0.08585 -0.00023 0.00000 -0.02431 -0.02432 -0.11017 D80 -2.17092 0.00059 0.00000 -0.02968 -0.02968 -2.20060 D81 -2.26876 0.00162 0.00000 -0.00686 -0.00676 -2.27552 D82 1.96127 -0.00088 0.00000 -0.02190 -0.02191 1.93935 D83 -0.12380 -0.00007 0.00000 -0.02726 -0.02728 -0.15108 Item Value Threshold Converged? Maximum Force 0.026430 0.000450 NO RMS Force 0.004281 0.000300 NO Maximum Displacement 0.345812 0.001800 NO RMS Displacement 0.047571 0.001200 NO Predicted change in Energy=-1.363804D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189783 0.606791 1.184508 2 6 0 1.475466 1.300600 -0.153683 3 6 0 1.551900 -1.259370 -0.359118 4 6 0 1.543631 -0.873565 1.118058 5 1 0 1.669843 1.146264 2.033823 6 1 0 0.083226 0.649830 1.378781 7 1 0 2.492860 -1.277009 1.535357 8 1 0 0.739971 -1.436834 1.658369 9 6 0 2.727268 0.770457 -0.786514 10 6 0 2.759708 -0.563468 -0.923338 11 1 0 1.598502 -2.363858 -0.504007 12 1 0 1.503857 2.408301 -0.035642 13 1 0 3.515116 1.462890 -1.092720 14 1 0 3.584234 -1.146631 -1.338925 15 6 0 -1.044522 1.243264 -0.617972 16 8 0 -1.754314 0.113593 -0.197511 17 6 0 -1.010812 -1.038884 -0.473080 18 6 0 0.297985 -0.691567 -1.142477 19 6 0 0.319223 0.858305 -1.140559 20 1 0 0.296480 -1.115457 -2.176328 21 1 0 0.483439 1.298300 -2.150678 22 8 0 -1.616474 2.312996 -0.498489 23 8 0 -1.530891 -2.097167 -0.163488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534191 0.000000 3 C 2.448769 2.569338 0.000000 4 C 1.523509 2.519716 1.526749 0.000000 5 H 1.114820 2.201541 3.395166 2.221320 0.000000 6 H 1.124305 2.170318 2.970243 2.126380 1.786862 7 H 2.317285 3.245307 2.115361 1.112628 2.607312 8 H 2.145525 3.364228 2.181966 1.120301 2.770924 9 C 2.505110 1.499511 2.384189 2.780504 3.035404 10 C 2.877010 2.390899 1.503804 2.396311 3.585497 11 H 3.441350 3.683222 1.114925 2.203424 4.332046 12 H 2.198374 1.114334 3.682222 3.478973 2.429604 13 H 3.365390 2.251289 3.435563 3.772708 3.644250 14 H 3.895587 3.441023 2.259007 3.205525 4.505295 15 C 2.940433 2.563043 3.615465 3.767400 3.795945 16 O 3.289518 3.441277 3.583601 3.685328 4.215461 17 C 3.209122 3.428816 2.574702 3.014005 4.271457 18 C 2.809963 2.516526 1.583778 2.587426 3.917715 19 C 2.495410 1.583177 2.571904 3.098371 3.461762 20 H 3.880638 3.364288 2.213378 3.530847 4.972613 21 H 3.478588 2.229824 3.300451 4.065175 4.352094 22 O 3.690351 3.271686 4.777009 4.770080 4.309727 23 O 4.065777 4.536860 3.200589 3.548555 5.058924 6 7 8 9 10 6 H 0.000000 7 H 3.089266 0.000000 8 H 2.205369 1.764453 0.000000 9 C 3.419651 3.104537 3.846938 0.000000 10 C 3.733015 2.574011 3.392244 1.341316 0.000000 11 H 3.863065 2.477928 2.504460 3.343330 2.183036 12 H 2.666647 4.126461 4.270627 2.177860 3.346129 13 H 4.306652 3.931774 4.866038 1.092671 2.169207 14 H 4.782285 3.077270 4.142199 2.171353 1.092077 15 C 2.368755 4.847853 3.943231 3.805043 4.222523 16 O 2.479678 4.793234 3.474130 4.567601 4.621865 17 C 2.734605 4.045521 2.786877 4.164757 3.826954 18 C 2.863950 3.511554 2.931810 2.857559 2.474775 19 C 2.538943 4.055218 3.643994 2.435518 2.832772 20 H 3.974987 4.315877 3.873612 3.375943 2.818186 21 H 3.610785 4.925125 4.696340 2.678495 3.186526 22 O 3.029727 5.823340 4.926063 4.618493 5.254095 23 O 3.539768 4.444019 2.985301 5.171397 4.619399 11 12 13 14 15 11 H 0.000000 12 H 4.796022 0.000000 13 H 4.320185 2.460971 0.000000 14 H 2.474240 4.320191 2.622021 0.000000 15 C 4.473242 2.861932 4.589545 5.258968 0.000000 16 O 4.180081 3.988429 5.512613 5.602774 1.398839 17 C 2.926607 4.289289 5.208345 4.677151 2.286992 18 C 2.212588 3.505481 3.872221 3.323418 2.412675 19 C 3.524782 2.242028 3.252929 3.836589 1.510328 20 H 2.459761 4.296181 4.264001 3.392866 3.128950 21 H 4.167289 2.597448 3.215188 4.031323 2.164921 22 O 5.675303 3.155911 5.235361 6.302595 1.218906 23 O 3.159141 5.433717 6.244971 5.333823 3.406111 16 17 18 19 20 16 O 0.000000 17 C 1.398906 0.000000 18 C 2.398578 1.510520 0.000000 19 C 2.396558 2.411192 1.550019 0.000000 20 H 3.103552 2.148471 1.117378 2.229142 0.000000 21 H 3.197801 3.241844 2.238400 1.113959 2.421123 22 O 2.224177 3.406255 3.620397 2.505055 4.269523 23 O 2.222281 1.219135 2.505776 3.621105 2.890426 21 22 23 21 H 0.000000 22 O 2.858141 0.000000 23 O 4.419914 4.423696 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806153 -0.522208 1.491760 2 6 0 -0.946061 -1.361161 0.214918 3 6 0 -1.314605 1.142216 -0.230922 4 6 0 -1.328834 0.892350 1.275174 5 1 0 -1.257747 -1.038930 2.370331 6 1 0 0.287628 -0.412873 1.727876 7 1 0 -2.337239 1.212517 1.619492 8 1 0 -0.623001 1.594797 1.788441 9 6 0 -2.221235 -1.045375 -0.508093 10 6 0 -2.404575 0.257329 -0.769779 11 1 0 -1.484538 2.215657 -0.479731 12 1 0 -0.848902 -2.449281 0.434683 13 1 0 -2.906910 -1.852904 -0.775819 14 1 0 -3.272169 0.696748 -1.266592 15 6 0 1.568217 -1.038714 -0.164058 16 8 0 2.119596 0.201671 0.173840 17 6 0 1.258727 1.226163 -0.233907 18 6 0 0.032275 0.664304 -0.913467 19 6 0 0.194068 -0.870346 -0.767759 20 1 0 0.031305 0.992190 -1.981654 21 1 0 0.129592 -1.414593 -1.737575 22 8 0 2.256333 -2.016082 0.074648 23 8 0 1.635450 2.363077 -0.006320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3003242 0.8967531 0.6726049 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 475.1636444631 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.007890 0.003610 -0.009153 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) = -0.147359555157 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 0.9969 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 0.007766431 -0.001217791 0.005359155 2 6 -0.016178913 -0.003813777 -0.014754262 3 6 -0.013352761 0.003469635 -0.023891998 4 6 -0.020645310 -0.007138331 -0.006488065 5 1 0.005744030 -0.001946129 -0.001149375 6 1 -0.000978700 0.003912478 0.002531975 7 1 0.006104909 0.014411236 0.006776062 8 1 -0.002773279 -0.002516595 0.000754480 9 6 0.001007390 0.003034382 0.003509713 10 6 0.000132931 -0.001997508 -0.002132303 11 1 -0.001699322 -0.001441335 0.000724219 12 1 -0.002411449 0.000948993 -0.000679944 13 1 0.000185931 0.000911462 -0.000302227 14 1 -0.000259508 -0.000714846 -0.001412262 15 6 0.003701794 -0.000955611 -0.000255388 16 8 -0.002772215 -0.000161211 -0.001192255 17 6 0.002790523 0.000797581 -0.001685710 18 6 0.019383247 -0.005566349 0.016902982 19 6 0.014881864 -0.000401583 0.017221642 20 1 0.001400358 0.000710320 -0.000709664 21 1 0.000934713 -0.000248735 -0.000746841 22 8 -0.001578280 0.000606155 0.000526207 23 8 -0.001384382 -0.000682442 0.001093858 ------------------------------------------------------------------- Cartesian Forces: Max 0.023891998 RMS 0.007158013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025632857 RMS 0.003503505 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 --- -0.01830 0.00319 0.00683 0.00964 0.01052 Eigenvalues --- 0.01346 0.01425 0.02157 0.02202 0.02458 Eigenvalues --- 0.02894 0.02974 0.03325 0.03532 0.03757 Eigenvalues --- 0.03804 0.03955 0.04186 0.04524 0.04819 Eigenvalues --- 0.04956 0.05197 0.05794 0.06089 0.06233 Eigenvalues --- 0.06557 0.07467 0.07763 0.08163 0.08464 Eigenvalues --- 0.09344 0.10446 0.10591 0.11640 0.13749 Eigenvalues --- 0.14611 0.16221 0.17489 0.17988 0.20472 Eigenvalues --- 0.22380 0.22764 0.30108 0.31285 0.31502 Eigenvalues --- 0.32416 0.33151 0.37322 0.37681 0.37738 Eigenvalues --- 0.38561 0.39673 0.39743 0.40434 0.41109 Eigenvalues --- 0.41704 0.42215 0.43506 0.45168 0.60337 Eigenvalues --- 0.76182 1.34151 1.35116 Eigenvectors required to have negative eigenvalues: D13 D38 D11 D32 D15 1 0.25904 -0.25612 0.25370 -0.25178 0.24426 D35 R8 A49 D39 D33 1 -0.24416 -0.22390 0.22182 -0.20959 -0.20524 RFO step: Lambda0=1.600146902D-04 Lambda=-2.21116598D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.03504558 RMS(Int)= 0.00166234 Iteration 2 RMS(Cart)= 0.00169990 RMS(Int)= 0.00031941 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00031940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89920 0.00006 0.00000 0.00791 0.00790 2.90710 R2 2.87901 -0.00426 0.00000 -0.02439 -0.02450 2.85451 R3 2.10670 0.00066 0.00000 0.00098 0.00098 2.10768 R4 2.12463 0.00155 0.00000 0.00232 0.00232 2.12695 R5 2.83367 -0.00047 0.00000 0.01136 0.01117 2.84483 R6 2.10579 0.00081 0.00000 0.00454 0.00454 2.11033 R7 2.99177 -0.02097 0.00000 -0.11240 -0.11236 2.87941 R8 2.88514 0.00683 0.00000 0.04194 0.04194 2.92708 R9 2.84178 0.00022 0.00000 0.00992 0.00991 2.85169 R10 2.10690 0.00126 0.00000 0.00413 0.00413 2.11104 R11 2.99291 -0.02563 0.00000 -0.16839 -0.16818 2.82473 R12 2.10256 0.00252 0.00000 0.00149 0.00149 2.10406 R13 2.11706 0.00362 0.00000 -0.00755 -0.00755 2.10951 R14 2.53472 0.00201 0.00000 0.00128 0.00102 2.53574 R15 2.06485 0.00080 0.00000 0.00083 0.00083 2.06568 R16 2.06373 0.00072 0.00000 0.00007 0.00007 2.06380 R17 2.64342 -0.00003 0.00000 -0.00073 -0.00104 2.64238 R18 2.85411 -0.00084 0.00000 0.00054 0.00060 2.85470 R19 2.30340 0.00132 0.00000 0.00072 0.00072 2.30412 R20 2.64355 0.00010 0.00000 -0.00162 -0.00189 2.64166 R21 2.85447 -0.00025 0.00000 0.00627 0.00639 2.86085 R22 2.30383 0.00146 0.00000 0.00074 0.00074 2.30457 R23 2.92911 0.00145 0.00000 0.01806 0.01872 2.94783 R24 2.11154 0.00039 0.00000 0.00816 0.00816 2.11970 R25 2.10508 0.00072 0.00000 0.00706 0.00706 2.11213 A1 1.93706 -0.00073 0.00000 -0.01108 -0.01185 1.92521 A2 1.94495 0.00091 0.00000 0.00086 0.00086 1.94582 A3 1.89302 -0.00138 0.00000 -0.00137 -0.00101 1.89202 A4 1.98605 0.00000 0.00000 -0.00750 -0.00735 1.97870 A5 1.84764 0.00067 0.00000 0.01641 0.01668 1.86432 A6 1.84799 0.00048 0.00000 0.00466 0.00457 1.85256 A7 1.94301 0.00279 0.00000 -0.01029 -0.01043 1.93258 A8 1.94109 -0.00102 0.00000 -0.00820 -0.00837 1.93271 A9 1.85603 -0.00164 0.00000 0.01297 0.01295 1.86897 A10 1.95506 -0.00069 0.00000 -0.00746 -0.00759 1.94747 A11 1.82125 -0.00185 0.00000 -0.00311 -0.00301 1.81824 A12 1.94158 0.00241 0.00000 0.01798 0.01798 1.95956 A13 1.82392 0.00247 0.00000 -0.00287 -0.00279 1.82113 A14 1.95659 0.00159 0.00000 -0.01376 -0.01348 1.94311 A15 1.96456 -0.00529 0.00000 -0.02645 -0.02655 1.93801 A16 1.95638 -0.00089 0.00000 0.00487 0.00440 1.96078 A17 1.85918 0.00005 0.00000 0.01285 0.01287 1.87205 A18 1.90072 0.00187 0.00000 0.02515 0.02477 1.92549 A19 1.86398 0.00193 0.00000 0.02477 0.02411 1.88808 A20 1.87643 0.00150 0.00000 0.04622 0.04550 1.92193 A21 1.84069 0.00952 0.00000 0.04197 0.04192 1.88261 A22 1.92140 0.00068 0.00000 0.01224 0.01017 1.93157 A23 1.82225 0.00060 0.00000 0.05309 0.05152 1.87377 A24 1.99856 -0.00008 0.00000 0.00103 0.00064 1.99920 A25 2.08995 -0.00047 0.00000 -0.00434 -0.00422 2.08573 A26 2.19468 0.00056 0.00000 0.00328 0.00340 2.19808 A27 1.98506 -0.00102 0.00000 -0.00469 -0.00484 1.98022 A28 2.09678 0.00012 0.00000 -0.00119 -0.00114 2.09564 A29 2.19954 0.00092 0.00000 0.00630 0.00638 2.20592 A30 1.93514 0.00066 0.00000 0.00232 0.00250 1.93764 A31 2.02771 -0.00168 0.00000 -0.00510 -0.00525 2.02247 A32 2.32034 0.00102 0.00000 0.00280 0.00265 2.32299 A33 1.91391 -0.00075 0.00000 0.00132 0.00119 1.91510 A34 1.93733 0.00090 0.00000 0.00320 0.00350 1.94083 A35 2.02460 -0.00179 0.00000 -0.00445 -0.00463 2.01997 A36 2.32096 0.00088 0.00000 0.00101 0.00084 2.32180 A37 1.96532 0.00054 0.00000 0.02669 0.02636 1.99167 A38 1.92519 0.00191 0.00000 0.01309 0.01336 1.93855 A39 1.89938 -0.00175 0.00000 0.00143 0.00151 1.90089 A40 1.81443 -0.00080 0.00000 -0.00660 -0.00700 1.80744 A41 1.89825 0.00055 0.00000 -0.01499 -0.01523 1.88302 A42 1.96112 -0.00037 0.00000 -0.02019 -0.02031 1.94082 A43 1.95256 -0.00055 0.00000 0.02537 0.02484 1.97740 A44 1.86515 0.00254 0.00000 0.01247 0.01253 1.87768 A45 1.92542 -0.00111 0.00000 -0.00650 -0.00629 1.91913 A46 1.81617 -0.00002 0.00000 -0.00120 -0.00132 1.81485 A47 1.92430 0.00062 0.00000 -0.00896 -0.00905 1.91525 A48 1.97778 -0.00139 0.00000 -0.01964 -0.01978 1.95800 A49 3.70467 0.01145 0.00000 0.06674 0.06602 3.77069 A50 2.29482 -0.00903 0.00000 -0.16299 -0.16361 2.13121 D1 -0.66190 -0.00227 0.00000 -0.05582 -0.05564 -0.71754 D2 -2.85542 -0.00269 0.00000 -0.03198 -0.03191 -2.88733 D3 1.31142 -0.00400 0.00000 -0.05734 -0.05723 1.25419 D4 1.57103 -0.00213 0.00000 -0.07397 -0.07399 1.49704 D5 -0.62249 -0.00256 0.00000 -0.05013 -0.05025 -0.67274 D6 -2.73884 -0.00387 0.00000 -0.07550 -0.07557 -2.81441 D7 -2.68461 -0.00186 0.00000 -0.06865 -0.06855 -2.75316 D8 1.40506 -0.00228 0.00000 -0.04482 -0.04482 1.36024 D9 -0.71129 -0.00359 0.00000 -0.07018 -0.07014 -0.78143 D10 -0.36749 0.00414 0.00000 0.05256 0.05258 -0.31491 D11 -2.42922 0.00158 0.00000 0.00180 0.00137 -2.42785 D12 -2.57794 0.00351 0.00000 0.06668 0.06689 -2.51105 D13 1.64351 0.00096 0.00000 0.01593 0.01567 1.65918 D14 1.68310 0.00251 0.00000 0.05470 0.05477 1.73787 D15 -0.37864 -0.00005 0.00000 0.00394 0.00356 -0.37508 D16 0.92940 0.00062 0.00000 0.03874 0.03878 0.96818 D17 -2.21364 -0.00002 0.00000 0.02124 0.02118 -2.19246 D18 3.11514 0.00089 0.00000 0.01427 0.01438 3.12952 D19 -0.02789 0.00025 0.00000 -0.00322 -0.00323 -0.03112 D20 -1.06568 0.00227 0.00000 0.03000 0.03008 -1.03560 D21 2.07447 0.00163 0.00000 0.01251 0.01247 2.08694 D22 1.02862 -0.00087 0.00000 0.01681 0.01730 1.04592 D23 -0.94850 -0.00201 0.00000 -0.00159 -0.00150 -0.95000 D24 -3.10565 -0.00127 0.00000 0.01844 0.01858 -3.08708 D25 3.08442 0.00069 0.00000 0.00946 0.00979 3.09421 D26 1.10730 -0.00045 0.00000 -0.00895 -0.00901 1.09829 D27 -1.04986 0.00030 0.00000 0.01109 0.01107 -1.03879 D28 -1.08741 0.00002 0.00000 0.00819 0.00844 -1.07897 D29 -3.06453 -0.00112 0.00000 -0.01021 -0.01036 -3.07489 D30 1.06150 -0.00038 0.00000 0.00983 0.00972 1.07122 D31 1.21929 -0.00378 0.00000 -0.02943 -0.02968 1.18961 D32 -1.07553 0.00526 0.00000 0.13355 0.13393 -0.94160 D33 -3.03185 -0.00057 0.00000 0.04550 0.04523 -2.98662 D34 -2.94115 -0.00240 0.00000 -0.03298 -0.03346 -2.97461 D35 1.04722 0.00663 0.00000 0.13001 0.13014 1.17737 D36 -0.90910 0.00081 0.00000 0.04196 0.04145 -0.86766 D37 -0.79111 -0.00272 0.00000 -0.03026 -0.03070 -0.82181 D38 -3.08592 0.00631 0.00000 0.13273 0.13291 -2.95301 D39 1.24093 0.00049 0.00000 0.04468 0.04421 1.28515 D40 -1.03699 0.00340 0.00000 0.01828 0.01816 -1.01884 D41 2.04388 0.00380 0.00000 0.02565 0.02559 2.06947 D42 3.12330 0.00039 0.00000 0.03411 0.03383 -3.12605 D43 -0.07901 0.00079 0.00000 0.04147 0.04126 -0.03774 D44 1.04601 -0.00142 0.00000 -0.00735 -0.00760 1.03841 D45 -2.15630 -0.00102 0.00000 0.00001 -0.00017 -2.15647 D46 -0.91061 -0.00059 0.00000 -0.01766 -0.01804 -0.92864 D47 1.10765 -0.00004 0.00000 -0.00120 -0.00129 1.10636 D48 -3.01664 -0.00043 0.00000 -0.01693 -0.01697 -3.03360 D49 -2.89960 -0.00088 0.00000 -0.00828 -0.00859 -2.90819 D50 -0.88134 -0.00033 0.00000 0.00817 0.00816 -0.87318 D51 1.27756 -0.00072 0.00000 -0.00755 -0.00752 1.27004 D52 1.27032 -0.00088 0.00000 -0.03543 -0.03609 1.23424 D53 -2.99460 -0.00033 0.00000 -0.01898 -0.01934 -3.01394 D54 -0.83571 -0.00071 0.00000 -0.03470 -0.03502 -0.87072 D55 -0.04184 0.00061 0.00000 -0.00488 -0.00508 -0.04692 D56 -3.11850 0.00022 0.00000 -0.01241 -0.01272 -3.13122 D57 3.10130 0.00129 0.00000 0.01385 0.01385 3.11515 D58 0.02464 0.00090 0.00000 0.00631 0.00621 0.03085 D59 -0.06692 -0.00007 0.00000 0.00959 0.00951 -0.05742 D60 3.07610 -0.00088 0.00000 -0.00488 -0.00486 3.07124 D61 -1.89483 -0.00257 0.00000 -0.02469 -0.02479 -1.91962 D62 0.11252 0.00015 0.00000 0.00103 0.00114 0.11366 D63 2.23881 -0.00119 0.00000 -0.02770 -0.02758 2.21124 D64 1.24501 -0.00157 0.00000 -0.00696 -0.00710 1.23791 D65 -3.03083 0.00114 0.00000 0.01876 0.01883 -3.01199 D66 -0.90453 -0.00020 0.00000 -0.00997 -0.00989 -0.91442 D67 -0.01060 -0.00009 0.00000 -0.01723 -0.01727 -0.02787 D68 -3.12947 0.00043 0.00000 -0.00806 -0.00807 -3.13755 D69 2.16284 0.00218 0.00000 0.04227 0.04257 2.20541 D70 0.07900 0.00011 0.00000 0.01674 0.01677 0.09577 D71 -2.01367 0.00070 0.00000 0.05093 0.05078 -1.96289 D72 -1.00666 0.00150 0.00000 0.03091 0.03115 -0.97551 D73 -3.09050 -0.00057 0.00000 0.00539 0.00535 -3.08515 D74 1.10001 0.00002 0.00000 0.03958 0.03937 1.13938 D75 -0.15283 -0.00074 0.00000 -0.01051 -0.01062 -0.16345 D76 -2.22114 -0.00125 0.00000 -0.04439 -0.04418 -2.26532 D77 1.97161 -0.00124 0.00000 -0.02224 -0.02219 1.94942 D78 1.95814 0.00040 0.00000 0.02393 0.02357 1.98171 D79 -0.11017 -0.00010 0.00000 -0.00996 -0.00998 -0.12015 D80 -2.20060 -0.00009 0.00000 0.01220 0.01200 -2.18860 D81 -2.27552 0.00040 0.00000 -0.00776 -0.00793 -2.28346 D82 1.93935 -0.00011 0.00000 -0.04164 -0.04149 1.89786 D83 -0.15108 -0.00010 0.00000 -0.01949 -0.01950 -0.17058 Item Value Threshold Converged? Maximum Force 0.025633 0.000450 NO RMS Force 0.003504 0.000300 NO Maximum Displacement 0.263703 0.001800 NO RMS Displacement 0.035473 0.001200 NO Predicted change in Energy=-1.252177D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194505 0.605296 1.199645 2 6 0 1.456890 1.293592 -0.150907 3 6 0 1.517978 -1.262755 -0.396187 4 6 0 1.495349 -0.871789 1.102434 5 1 0 1.738523 1.113915 2.029902 6 1 0 0.098859 0.699381 1.439509 7 1 0 2.484236 -1.137464 1.539723 8 1 0 0.720128 -1.458450 1.651071 9 6 0 2.715845 0.763342 -0.783488 10 6 0 2.740187 -0.568506 -0.945233 11 1 0 1.564824 -2.371274 -0.526306 12 1 0 1.494403 2.402980 -0.028617 13 1 0 3.502889 1.460471 -1.082594 14 1 0 3.556628 -1.154460 -1.372784 15 6 0 -1.033237 1.230468 -0.619651 16 8 0 -1.754272 0.097659 -0.229706 17 6 0 -0.996868 -1.051354 -0.475165 18 6 0 0.331259 -0.705463 -1.114170 19 6 0 0.348732 0.854300 -1.099968 20 1 0 0.322241 -1.101493 -2.163591 21 1 0 0.524773 1.283675 -2.116770 22 8 0 -1.621463 2.294292 -0.525184 23 8 0 -1.526928 -2.108582 -0.177598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538372 0.000000 3 C 2.478090 2.568814 0.000000 4 C 1.510542 2.502242 1.548945 0.000000 5 H 1.115337 2.206248 3.403397 2.205074 0.000000 6 H 1.125534 2.174111 3.038693 2.128939 1.791341 7 H 2.194600 3.134278 2.167279 1.113418 2.421791 8 H 2.165148 3.371005 2.205930 1.116307 2.792437 9 C 2.504450 1.505421 2.385363 2.778482 2.998870 10 C 2.892654 2.396918 1.509049 2.415480 3.561643 11 H 3.460637 3.685623 1.117112 2.214966 4.325611 12 H 2.197780 1.116738 3.684193 3.464591 2.441062 13 H 3.356869 2.254329 3.439038 3.774122 3.594540 14 H 3.910724 3.448890 2.263088 3.233493 4.475411 15 C 2.943385 2.534647 3.574184 3.711982 3.836193 16 O 3.316026 3.427540 3.547684 3.643414 4.282316 17 C 3.217390 3.409523 2.524951 2.955032 4.294895 18 C 2.795894 2.488201 1.494783 2.509204 3.895603 19 C 2.462836 1.523716 2.518803 3.024019 3.434387 20 H 3.871089 3.327876 2.139979 3.477912 4.949674 21 H 3.450702 2.175674 3.229732 3.993910 4.323991 22 O 3.709100 3.258488 4.746084 4.731568 4.383066 23 O 4.082662 4.525336 3.167752 3.507463 5.091240 6 7 8 9 10 6 H 0.000000 7 H 3.012319 0.000000 8 H 2.255431 1.796526 0.000000 9 C 3.434301 3.010649 3.853093 0.000000 10 C 3.777717 2.562075 3.407849 1.341855 0.000000 11 H 3.929682 2.576058 2.507534 3.349150 2.192476 12 H 2.646732 3.996774 4.281530 2.179487 3.349909 13 H 4.304379 3.829290 4.872040 1.093110 2.171941 14 H 4.827203 3.103709 4.157144 2.175351 1.092116 15 C 2.409115 4.758425 3.932016 3.781622 4.192975 16 O 2.565628 4.756191 3.475839 4.553214 4.599556 17 C 2.816322 4.023093 2.763094 4.143962 3.797326 18 C 2.923846 3.444572 2.892191 2.820105 2.418725 19 C 2.556440 3.936428 3.613166 2.389908 2.787002 20 H 4.034276 4.288362 3.851932 3.333412 2.759517 21 H 3.629039 4.803264 4.664122 2.617094 3.116269 22 O 3.059946 5.735639 4.929728 4.606818 5.234123 23 O 3.625310 4.470089 2.969169 5.159086 4.601018 11 12 13 14 15 11 H 0.000000 12 H 4.800641 0.000000 13 H 4.329875 2.456258 0.000000 14 H 2.482830 4.326077 2.631532 0.000000 15 C 4.441979 2.848345 4.565485 5.227040 0.000000 16 O 4.147288 3.988588 5.497492 5.574952 1.398287 17 C 2.882199 4.282320 5.189031 4.642271 2.286681 18 C 2.154575 3.491955 3.840768 3.266724 2.419551 19 C 3.494609 2.204261 3.211923 3.794752 1.510644 20 H 2.416001 4.267717 4.224776 3.330081 3.107911 21 H 4.119458 2.559962 3.157523 3.961081 2.161386 22 O 5.649773 3.157058 5.221584 6.278929 1.219285 23 O 3.122424 5.431835 6.233475 5.308612 3.404173 16 17 18 19 20 16 O 0.000000 17 C 1.397906 0.000000 18 C 2.403481 1.513899 0.000000 19 C 2.398434 2.415064 1.559926 0.000000 20 H 3.080549 2.143209 1.121697 2.226459 0.000000 21 H 3.187740 3.234597 2.235917 1.117693 2.394209 22 O 2.220393 3.403817 3.627473 2.507114 4.241900 23 O 2.218535 1.219524 2.509735 3.625953 2.894447 21 22 23 21 H 0.000000 22 O 2.856715 0.000000 23 O 4.413306 4.417585 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821024 -0.530624 1.506279 2 6 0 -0.947507 -1.348502 0.209489 3 6 0 -1.266379 1.158414 -0.251486 4 6 0 -1.271093 0.892554 1.274466 5 1 0 -1.345736 -1.027804 2.355671 6 1 0 0.266342 -0.485626 1.793399 7 1 0 -2.301390 1.083001 1.651187 8 1 0 -0.587859 1.601780 1.800138 9 6 0 -2.225142 -1.010278 -0.511307 10 6 0 -2.382288 0.293933 -0.785010 11 1 0 -1.423790 2.241396 -0.475787 12 1 0 -0.873449 -2.442143 0.422959 13 1 0 -2.919867 -1.810422 -0.779666 14 1 0 -3.235563 0.751774 -1.290007 15 6 0 1.540886 -1.052367 -0.170826 16 8 0 2.119983 0.179526 0.149005 17 6 0 1.257712 1.216186 -0.219731 18 6 0 0.003981 0.678220 -0.875965 19 6 0 0.150340 -0.868101 -0.731604 20 1 0 0.019099 0.988232 -1.953865 21 1 0 0.067113 -1.393506 -1.714589 22 8 0 2.233013 -2.035013 0.034172 23 8 0 1.659277 2.345075 0.007414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3051206 0.9073986 0.6787515 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 476.4401764818 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.004124 -0.001446 0.005959 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.153630590435 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9968 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 -0.002734443 0.006699964 0.001788737 2 6 0.007457252 0.004350704 0.005017231 3 6 0.023696522 -0.008800191 0.016083828 4 6 -0.001971882 -0.008875892 -0.007992237 5 1 0.004722051 -0.001541060 -0.001535389 6 1 -0.000259574 0.004298455 0.001773910 7 1 0.003287049 0.001098598 0.002828953 8 1 -0.002072453 -0.002171406 -0.000411384 9 6 0.004349950 0.002935249 0.003264619 10 6 0.002232112 -0.002141278 0.000655784 11 1 0.000710838 -0.001691773 0.001739158 12 1 -0.001807995 0.000970484 -0.000302395 13 1 0.000239346 0.000312591 0.000354875 14 1 -0.000292395 -0.000306706 -0.000846338 15 6 0.000878523 -0.000670495 -0.000438255 16 8 -0.001277796 -0.000103318 -0.000819731 17 6 -0.000353159 0.000033225 -0.001895356 18 6 -0.023677978 0.010081151 -0.011694373 19 6 -0.010046881 -0.005492327 -0.004656489 20 1 -0.001171885 0.001454585 -0.002476968 21 1 -0.001073346 -0.000401948 -0.001836252 22 8 -0.000433613 0.000488389 0.000616830 23 8 -0.000400244 -0.000527000 0.000781245 ------------------------------------------------------------------- Cartesian Forces: Max 0.023696522 RMS 0.005789666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029745322 RMS 0.003037203 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 --- -0.01738 -0.00638 0.00332 0.00720 0.01052 Eigenvalues --- 0.01346 0.01420 0.02166 0.02219 0.02458 Eigenvalues --- 0.02874 0.03228 0.03336 0.03547 0.03774 Eigenvalues --- 0.03914 0.03958 0.04212 0.04508 0.04830 Eigenvalues --- 0.05020 0.05175 0.05742 0.06113 0.06370 Eigenvalues --- 0.06630 0.07472 0.07870 0.08168 0.08754 Eigenvalues --- 0.09287 0.10436 0.10592 0.11679 0.13736 Eigenvalues --- 0.14584 0.17060 0.17718 0.19405 0.21905 Eigenvalues --- 0.22683 0.27801 0.30244 0.31302 0.31612 Eigenvalues --- 0.32443 0.33148 0.37302 0.37702 0.37738 Eigenvalues --- 0.38557 0.39674 0.39753 0.40445 0.41213 Eigenvalues --- 0.41704 0.42245 0.43504 0.45519 0.60355 Eigenvalues --- 0.76276 1.34150 1.35116 Eigenvectors required to have negative eigenvalues: D13 D11 D15 A49 D38 1 0.27129 0.25714 0.25379 0.22597 -0.22346 D32 D35 R8 D39 D12 1 -0.21659 -0.21216 -0.21163 -0.20038 0.19921 RFO step: Lambda0=1.585105161D-03 Lambda=-1.65184452D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.04604595 RMS(Int)= 0.00254672 Iteration 2 RMS(Cart)= 0.00251533 RMS(Int)= 0.00024909 Iteration 3 RMS(Cart)= 0.00001158 RMS(Int)= 0.00024883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90710 -0.00007 0.00000 -0.00215 -0.00222 2.90488 R2 2.85451 0.00922 0.00000 0.00865 0.00876 2.86327 R3 2.10768 0.00046 0.00000 0.00361 0.00361 2.11129 R4 2.12695 0.00099 0.00000 -0.00193 -0.00193 2.12502 R5 2.84483 0.00332 0.00000 0.00558 0.00554 2.85038 R6 2.11033 0.00087 0.00000 0.00143 0.00143 2.11176 R7 2.87941 0.01619 0.00000 0.03384 0.03373 2.91313 R8 2.92708 -0.00405 0.00000 0.07458 0.07477 3.00185 R9 2.85169 0.00160 0.00000 -0.01215 -0.01221 2.83948 R10 2.11104 0.00151 0.00000 -0.00461 -0.00461 2.10643 R11 2.82473 0.02975 0.00000 0.14143 0.14153 2.96626 R12 2.10406 0.00377 0.00000 0.00770 0.00770 2.11175 R13 2.10951 0.00238 0.00000 -0.02152 -0.02152 2.08799 R14 2.53574 0.00396 0.00000 0.00774 0.00761 2.54335 R15 2.06568 0.00027 0.00000 0.00037 0.00037 2.06605 R16 2.06380 0.00028 0.00000 0.00123 0.00123 2.06503 R17 2.64238 0.00064 0.00000 0.00177 0.00182 2.64419 R18 2.85470 0.00035 0.00000 -0.00143 -0.00134 2.85336 R19 2.30412 0.00068 0.00000 0.00045 0.00045 2.30457 R20 2.64166 0.00023 0.00000 0.00295 0.00289 2.64455 R21 2.86085 0.00034 0.00000 -0.00914 -0.00922 2.85164 R22 2.30457 0.00082 0.00000 0.00040 0.00040 2.30497 R23 2.94783 -0.00151 0.00000 -0.01945 -0.01946 2.92837 R24 2.11970 0.00181 0.00000 0.00117 0.00117 2.12088 R25 2.11213 0.00135 0.00000 0.00492 0.00492 2.11705 A1 1.92521 -0.00017 0.00000 0.01303 0.01289 1.93810 A2 1.94582 -0.00001 0.00000 -0.01900 -0.01958 1.92623 A3 1.89202 -0.00150 0.00000 0.00514 0.00458 1.89660 A4 1.97870 -0.00114 0.00000 -0.04210 -0.04220 1.93650 A5 1.86432 0.00245 0.00000 0.03435 0.03394 1.89826 A6 1.85256 0.00047 0.00000 0.01302 0.01352 1.86608 A7 1.93258 -0.00258 0.00000 -0.02288 -0.02307 1.90951 A8 1.93271 0.00052 0.00000 -0.00392 -0.00388 1.92883 A9 1.86897 0.00047 0.00000 0.02497 0.02507 1.89405 A10 1.94747 -0.00009 0.00000 0.00694 0.00685 1.95432 A11 1.81824 0.00289 0.00000 0.01600 0.01617 1.83441 A12 1.95956 -0.00115 0.00000 -0.01995 -0.01990 1.93966 A13 1.82113 -0.00063 0.00000 -0.00687 -0.00686 1.81427 A14 1.94311 -0.00041 0.00000 -0.00997 -0.01022 1.93289 A15 1.93801 -0.00083 0.00000 -0.01103 -0.01104 1.92697 A16 1.96078 0.00015 0.00000 0.03914 0.03920 1.99998 A17 1.87205 0.00072 0.00000 -0.00348 -0.00361 1.86845 A18 1.92549 0.00095 0.00000 -0.00726 -0.00753 1.91796 A19 1.88808 0.00109 0.00000 -0.00699 -0.00734 1.88074 A20 1.92193 0.00082 0.00000 0.06887 0.06793 1.98985 A21 1.88261 0.00138 0.00000 -0.05378 -0.05336 1.82925 A22 1.93157 -0.00045 0.00000 0.02783 0.02618 1.95775 A23 1.87377 -0.00029 0.00000 0.08147 0.08241 1.95617 A24 1.99920 0.00109 0.00000 0.00443 0.00433 2.00353 A25 2.08573 -0.00079 0.00000 -0.00379 -0.00381 2.08192 A26 2.19808 -0.00030 0.00000 -0.00092 -0.00092 2.19716 A27 1.98022 0.00021 0.00000 0.00588 0.00578 1.98599 A28 2.09564 -0.00041 0.00000 -0.00361 -0.00359 2.09205 A29 2.20592 0.00021 0.00000 -0.00168 -0.00166 2.20427 A30 1.93764 0.00043 0.00000 -0.00032 -0.00042 1.93721 A31 2.02247 -0.00061 0.00000 -0.00248 -0.00247 2.02000 A32 2.32299 0.00017 0.00000 0.00263 0.00264 2.32562 A33 1.91510 -0.00038 0.00000 -0.00213 -0.00245 1.91265 A34 1.94083 -0.00058 0.00000 -0.00668 -0.00701 1.93381 A35 2.01997 -0.00007 0.00000 -0.00131 -0.00115 2.01882 A36 2.32180 0.00066 0.00000 0.00808 0.00825 2.33005 A37 1.99167 0.00092 0.00000 0.00170 0.00174 1.99341 A38 1.93855 -0.00241 0.00000 -0.01658 -0.01648 1.92207 A39 1.90089 0.00187 0.00000 0.01662 0.01647 1.91736 A40 1.80744 0.00108 0.00000 0.00892 0.00879 1.81623 A41 1.88302 -0.00098 0.00000 -0.00187 -0.00183 1.88119 A42 1.94082 -0.00056 0.00000 -0.00968 -0.00961 1.93121 A43 1.97740 0.00106 0.00000 0.01576 0.01578 1.99318 A44 1.87768 0.00069 0.00000 0.01360 0.01343 1.89111 A45 1.91913 -0.00025 0.00000 -0.01092 -0.01085 1.90828 A46 1.81485 -0.00055 0.00000 -0.00261 -0.00280 1.81204 A47 1.91525 -0.00032 0.00000 -0.00130 -0.00133 1.91392 A48 1.95800 -0.00063 0.00000 -0.01396 -0.01392 1.94408 A49 3.77069 0.00248 0.00000 -0.06077 -0.06070 3.70999 A50 2.13121 -0.00163 0.00000 -0.17897 -0.17877 1.95244 D1 -0.71754 -0.00156 0.00000 -0.03112 -0.03115 -0.74869 D2 -2.88733 0.00004 0.00000 -0.02084 -0.02101 -2.90833 D3 1.25419 0.00083 0.00000 -0.01008 -0.01031 1.24388 D4 1.49704 -0.00319 0.00000 -0.09086 -0.09074 1.40630 D5 -0.67274 -0.00160 0.00000 -0.08058 -0.08060 -0.75334 D6 -2.81441 -0.00081 0.00000 -0.06982 -0.06990 -2.88431 D7 -2.75316 -0.00354 0.00000 -0.08271 -0.08273 -2.83589 D8 1.36024 -0.00195 0.00000 -0.07243 -0.07259 1.28765 D9 -0.78143 -0.00115 0.00000 -0.06167 -0.06190 -0.84332 D10 -0.31491 0.00160 0.00000 0.03308 0.03333 -0.28158 D11 -2.42785 0.00098 0.00000 -0.03821 -0.03890 -2.46675 D12 -2.51105 0.00263 0.00000 0.08033 0.08037 -2.43068 D13 1.65918 0.00200 0.00000 0.00904 0.00815 1.66733 D14 1.73787 0.00113 0.00000 0.06596 0.06676 1.80463 D15 -0.37508 0.00051 0.00000 -0.00533 -0.00546 -0.38054 D16 0.96818 0.00087 0.00000 0.03784 0.03770 1.00589 D17 -2.19246 0.00055 0.00000 0.02264 0.02251 -2.16995 D18 3.12952 -0.00041 0.00000 0.02106 0.02093 -3.13274 D19 -0.03112 -0.00072 0.00000 0.00586 0.00574 -0.02538 D20 -1.03560 -0.00005 0.00000 0.01068 0.01072 -1.02488 D21 2.08694 -0.00037 0.00000 -0.00452 -0.00447 2.08247 D22 1.04592 0.00029 0.00000 0.01231 0.01216 1.05808 D23 -0.95000 -0.00004 0.00000 -0.00145 -0.00175 -0.95175 D24 -3.08708 0.00045 0.00000 0.01368 0.01346 -3.07362 D25 3.09421 -0.00105 0.00000 0.00500 0.00521 3.09942 D26 1.09829 -0.00138 0.00000 -0.00875 -0.00870 1.08959 D27 -1.03879 -0.00089 0.00000 0.00638 0.00652 -1.03227 D28 -1.07897 0.00004 0.00000 0.01267 0.01269 -1.06628 D29 -3.07489 -0.00029 0.00000 -0.00108 -0.00122 -3.07611 D30 1.07122 0.00019 0.00000 0.01405 0.01399 1.08521 D31 1.18961 -0.00093 0.00000 -0.02379 -0.02372 1.16589 D32 -0.94160 0.00070 0.00000 0.15517 0.15504 -0.78655 D33 -2.98662 0.00049 0.00000 0.07326 0.07351 -2.91311 D34 -2.97461 -0.00136 0.00000 0.01362 0.01359 -2.96102 D35 1.17737 0.00027 0.00000 0.19259 0.19236 1.36972 D36 -0.86766 0.00006 0.00000 0.11068 0.11082 -0.75684 D37 -0.82181 -0.00104 0.00000 -0.01086 -0.01087 -0.83267 D38 -2.95301 0.00060 0.00000 0.16811 0.16790 -2.78511 D39 1.28515 0.00039 0.00000 0.08620 0.08636 1.37151 D40 -1.01884 -0.00016 0.00000 0.01697 0.01688 -1.00196 D41 2.06947 -0.00003 0.00000 0.02824 0.02810 2.09757 D42 -3.12605 0.00066 0.00000 0.01214 0.01219 -3.11385 D43 -0.03774 0.00079 0.00000 0.02341 0.02342 -0.01433 D44 1.03841 -0.00109 0.00000 -0.00055 -0.00055 1.03786 D45 -2.15647 -0.00096 0.00000 0.01072 0.01067 -2.14580 D46 -0.92864 -0.00005 0.00000 -0.00960 -0.00943 -0.93808 D47 1.10636 0.00026 0.00000 -0.00859 -0.00851 1.09786 D48 -3.03360 -0.00076 0.00000 -0.02035 -0.02034 -3.05395 D49 -2.90819 0.00072 0.00000 0.00604 0.00608 -2.90211 D50 -0.87318 0.00103 0.00000 0.00705 0.00701 -0.86617 D51 1.27004 0.00001 0.00000 -0.00471 -0.00483 1.26521 D52 1.23424 -0.00049 0.00000 -0.03534 -0.03519 1.19905 D53 -3.01394 -0.00018 0.00000 -0.03433 -0.03426 -3.04820 D54 -0.87072 -0.00120 0.00000 -0.04609 -0.04610 -0.91682 D55 -0.04692 -0.00087 0.00000 -0.01973 -0.01987 -0.06679 D56 -3.13122 -0.00099 0.00000 -0.03180 -0.03190 3.12007 D57 3.11515 -0.00053 0.00000 -0.00337 -0.00348 3.11167 D58 0.03085 -0.00064 0.00000 -0.01544 -0.01551 0.01534 D59 -0.05742 0.00022 0.00000 0.02872 0.02877 -0.02865 D60 3.07124 -0.00019 0.00000 0.01721 0.01721 3.08845 D61 -1.91962 -0.00110 0.00000 -0.02411 -0.02417 -1.94379 D62 0.11366 -0.00010 0.00000 -0.00167 -0.00181 0.11185 D63 2.21124 -0.00130 0.00000 -0.02015 -0.02028 2.19096 D64 1.23791 -0.00059 0.00000 -0.00986 -0.00981 1.22810 D65 -3.01199 0.00042 0.00000 0.01258 0.01255 -2.99944 D66 -0.91442 -0.00079 0.00000 -0.00590 -0.00592 -0.92034 D67 -0.02787 -0.00023 0.00000 -0.04490 -0.04470 -0.07256 D68 -3.13755 -0.00051 0.00000 -0.04753 -0.04734 3.09830 D69 2.20541 -0.00150 0.00000 0.02895 0.02900 2.23441 D70 0.09577 0.00023 0.00000 0.04239 0.04240 0.13817 D71 -1.96289 0.00077 0.00000 0.04987 0.04985 -1.91303 D72 -0.97551 -0.00118 0.00000 0.03187 0.03195 -0.94356 D73 -3.08515 0.00055 0.00000 0.04531 0.04535 -3.03979 D74 1.13938 0.00109 0.00000 0.05278 0.05281 1.19219 D75 -0.16345 0.00072 0.00000 0.00093 0.00099 -0.16246 D76 -2.26532 -0.00055 0.00000 -0.02233 -0.02231 -2.28763 D77 1.94942 0.00048 0.00000 -0.01217 -0.01219 1.93723 D78 1.98171 0.00119 0.00000 -0.00044 -0.00043 1.98128 D79 -0.12015 -0.00007 0.00000 -0.02370 -0.02373 -0.14388 D80 -2.18860 0.00096 0.00000 -0.01354 -0.01361 -2.20221 D81 -2.28346 0.00038 0.00000 -0.00213 -0.00217 -2.28563 D82 1.89786 -0.00088 0.00000 -0.02540 -0.02547 1.87240 D83 -0.17058 0.00015 0.00000 -0.01524 -0.01535 -0.18594 Item Value Threshold Converged? Maximum Force 0.029745 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.252998 0.001800 NO RMS Displacement 0.045900 0.001200 NO Predicted change in Energy=-7.611341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210501 0.599716 1.221133 2 6 0 1.447830 1.281001 -0.136255 3 6 0 1.534183 -1.290832 -0.393928 4 6 0 1.496946 -0.886017 1.141686 5 1 0 1.831475 1.084523 2.013339 6 1 0 0.134565 0.745494 1.513779 7 1 0 2.551015 -1.003583 1.493689 8 1 0 0.793515 -1.511100 1.720740 9 6 0 2.720749 0.750670 -0.747449 10 6 0 2.748251 -0.583063 -0.925782 11 1 0 1.555595 -2.399276 -0.509656 12 1 0 1.472007 2.391949 -0.017915 13 1 0 3.509375 1.451883 -1.033250 14 1 0 3.564300 -1.159868 -1.367939 15 6 0 -1.061495 1.231535 -0.651558 16 8 0 -1.805175 0.098373 -0.304030 17 6 0 -1.036964 -1.051281 -0.519838 18 6 0 0.290008 -0.699271 -1.146235 19 6 0 0.327642 0.849304 -1.103331 20 1 0 0.276284 -1.065611 -2.206993 21 1 0 0.526333 1.281402 -2.117668 22 8 0 -1.647029 2.297471 -0.561161 23 8 0 -1.564434 -2.105640 -0.207010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537197 0.000000 3 C 2.507461 2.586151 0.000000 4 C 1.515177 2.516250 1.588513 0.000000 5 H 1.117246 2.192383 3.394942 2.180532 0.000000 6 H 1.124514 2.175786 3.121682 2.157860 1.801112 7 H 2.107565 3.015470 2.163228 1.117492 2.268912 8 H 2.208852 3.416488 2.251428 1.104919 2.810736 9 C 2.485749 1.508354 2.387603 2.783033 2.919626 10 C 2.893594 2.406073 1.502587 2.435564 3.501394 11 H 3.479752 3.700741 1.114675 2.240609 4.310276 12 H 2.194476 1.117495 3.702449 3.477119 2.442247 13 H 3.330653 2.254722 3.439855 3.774387 3.497429 14 H 3.916605 3.457504 2.255487 3.263000 4.412824 15 C 3.011334 2.562166 3.628533 3.774304 3.936060 16 O 3.416398 3.465372 3.617912 3.736726 4.423565 17 C 3.287532 3.429414 2.585351 3.034580 4.382533 18 C 2.852912 2.506409 1.569676 2.593484 3.942202 19 C 2.498973 1.541564 2.557182 3.068993 3.468498 20 H 3.924044 3.341715 2.218161 3.568742 4.985268 21 H 3.475683 2.185213 3.256291 4.032764 4.336747 22 O 3.771528 3.285104 4.798333 4.787365 4.494362 23 O 4.130230 4.532998 3.209404 3.560689 5.161326 6 7 8 9 10 6 H 0.000000 7 H 2.983102 0.000000 8 H 2.359929 1.843348 0.000000 9 C 3.435335 2.851124 3.862873 0.000000 10 C 3.814168 2.463651 3.418527 1.345884 0.000000 11 H 4.000400 2.636705 2.518788 3.366941 2.212288 12 H 2.616420 3.870251 4.326323 2.187550 3.362101 13 H 4.286687 3.651464 4.872333 1.093304 2.175286 14 H 4.868037 3.039751 4.164199 2.178702 1.092768 15 C 2.521008 4.758998 4.073194 3.813895 4.228727 16 O 2.736018 4.839679 3.666510 4.594138 4.645926 17 C 2.955754 4.114627 2.929552 4.173637 3.835606 18 C 3.031037 3.489120 3.021942 2.858296 2.470842 19 C 2.626276 3.888585 3.709977 2.421434 2.818253 20 H 4.140571 4.344340 3.986612 3.377063 2.825770 21 H 3.691624 4.728889 4.754244 2.640954 3.135880 22 O 3.144534 5.722145 5.066414 4.637325 5.267724 23 O 3.738539 4.587354 3.103163 5.178163 4.629700 11 12 13 14 15 11 H 0.000000 12 H 4.817119 0.000000 13 H 4.350039 2.462823 0.000000 14 H 2.511509 4.337702 2.633681 0.000000 15 C 4.477956 2.857743 4.592068 5.256423 0.000000 16 O 4.192292 4.010272 5.532468 5.616612 1.399248 17 C 2.922082 4.289837 5.215230 4.680032 2.286745 18 C 2.212908 3.496551 3.873571 3.313953 2.408169 19 C 3.523294 2.206231 3.239049 3.818736 1.509933 20 H 2.509234 4.263395 4.262432 3.394693 3.079920 21 H 4.146381 2.556673 3.178611 3.968770 2.161750 22 O 5.684971 3.167401 5.246560 6.305714 1.219525 23 O 3.148396 5.429920 6.251574 5.342859 3.404013 16 17 18 19 20 16 O 0.000000 17 C 1.399437 0.000000 18 C 2.394857 1.509020 0.000000 19 C 2.398268 2.411398 1.549626 0.000000 20 H 3.050999 2.138065 1.122319 2.210793 0.000000 21 H 3.181945 3.230847 2.218692 1.120297 2.361985 22 O 2.219721 3.404119 3.615922 2.508079 4.209301 23 O 2.219243 1.219736 2.509776 3.621469 2.910298 21 22 23 21 H 0.000000 22 O 2.859828 0.000000 23 O 4.415198 4.418103 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891530 -0.543667 1.508088 2 6 0 -0.954251 -1.343960 0.197145 3 6 0 -1.296645 1.176331 -0.270915 4 6 0 -1.328975 0.890711 1.291375 5 1 0 -1.513389 -1.036519 2.294616 6 1 0 0.169451 -0.545870 1.880710 7 1 0 -2.412538 0.914166 1.563645 8 1 0 -0.740982 1.631298 1.862901 9 6 0 -2.228399 -1.005925 -0.535939 10 6 0 -2.385549 0.299780 -0.822017 11 1 0 -1.428200 2.264000 -0.476268 12 1 0 -0.867822 -2.439049 0.402336 13 1 0 -2.914217 -1.810274 -0.815206 14 1 0 -3.224078 0.747525 -1.361030 15 6 0 1.566314 -1.050016 -0.156468 16 8 0 2.156740 0.181816 0.146654 17 6 0 1.287635 1.219053 -0.210030 18 6 0 0.055584 0.675501 -0.891018 19 6 0 0.181114 -0.860262 -0.726654 20 1 0 0.107736 0.963162 -1.974591 21 1 0 0.104828 -1.384384 -1.713843 22 8 0 2.254515 -2.033933 0.056905 23 8 0 1.674673 2.345950 0.050857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2976102 0.8839254 0.6673450 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 474.0319965391 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.002473 0.008777 -0.000628 Ang= -1.05 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) = -0.151738794187 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9968 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 -0.010759350 0.004264758 0.000290332 2 6 0.001597932 -0.002268503 -0.000746528 3 6 -0.019431820 0.012476136 0.014217745 4 6 0.010440184 0.002088679 -0.037922494 5 1 0.001995826 0.000272684 -0.000773592 6 1 0.000411543 0.002301919 0.000149762 7 1 0.000417158 -0.009930944 0.006947265 8 1 -0.002842735 -0.001429787 0.000281094 9 6 -0.001910962 -0.000201896 -0.000752381 10 6 -0.003849461 0.001367159 0.000683957 11 1 0.000640189 0.001535538 0.000023823 12 1 -0.001116824 0.000223516 -0.000578507 13 1 0.000259870 -0.000082616 0.000515272 14 1 0.000154703 0.000154519 -0.000044700 15 6 0.000990842 -0.000248639 0.001092840 16 8 0.000289464 0.000449151 0.000309239 17 6 0.001070626 -0.000505464 -0.000129487 18 6 0.017689464 -0.007377669 0.011510267 19 6 0.002450725 -0.003053012 0.002584370 20 1 0.002431578 -0.000816666 0.001527821 21 1 -0.001005574 0.000537953 -0.000004862 22 8 0.000179322 0.000330355 0.000743017 23 8 -0.000102700 -0.000087171 0.000075747 ------------------------------------------------------------------- Cartesian Forces: Max 0.037922494 RMS 0.006766914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025227434 RMS 0.003268329 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 --- -0.01649 0.00057 0.00385 0.00938 0.01143 Eigenvalues --- 0.01346 0.01429 0.02166 0.02234 0.02490 Eigenvalues --- 0.02871 0.03247 0.03479 0.03673 0.03773 Eigenvalues --- 0.03923 0.04147 0.04239 0.04661 0.04923 Eigenvalues --- 0.05113 0.05421 0.05729 0.06137 0.06366 Eigenvalues --- 0.06706 0.07522 0.07867 0.08177 0.09201 Eigenvalues --- 0.09365 0.10429 0.10593 0.11677 0.13762 Eigenvalues --- 0.14624 0.17103 0.17728 0.21456 0.22002 Eigenvalues --- 0.22799 0.30217 0.30551 0.31322 0.31991 Eigenvalues --- 0.32488 0.33139 0.37293 0.37732 0.37738 Eigenvalues --- 0.38539 0.39674 0.39833 0.40473 0.41313 Eigenvalues --- 0.41707 0.42355 0.43499 0.46539 0.60389 Eigenvalues --- 0.76400 1.34149 1.35115 Eigenvectors required to have negative eigenvalues: D13 D15 D11 D12 D14 1 0.28825 0.26651 0.25264 0.24814 0.22639 D10 D4 D7 A49 D1 1 0.21253 -0.19656 -0.19309 0.19142 -0.17401 RFO step: Lambda0=3.409429674D-03 Lambda=-8.70827939D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05129441 RMS(Int)= 0.00157878 Iteration 2 RMS(Cart)= 0.00192566 RMS(Int)= 0.00057254 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00057254 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90488 -0.00595 0.00000 -0.00981 -0.00945 2.89544 R2 2.86327 0.00563 0.00000 0.05046 0.04991 2.91318 R3 2.11129 0.00068 0.00000 0.00132 0.00132 2.11261 R4 2.12502 -0.00006 0.00000 -0.00354 -0.00354 2.12148 R5 2.85038 -0.00306 0.00000 -0.00483 -0.00446 2.84592 R6 2.11176 0.00014 0.00000 -0.00102 -0.00102 2.11074 R7 2.91313 -0.00817 0.00000 0.01451 0.01421 2.92734 R8 3.00185 -0.02523 0.00000 -0.08076 -0.08105 2.92081 R9 2.83948 -0.00182 0.00000 0.01011 0.00987 2.84934 R10 2.10643 -0.00152 0.00000 0.00714 0.00714 2.11357 R11 2.96626 -0.02313 0.00000 -0.11503 -0.11455 2.85170 R12 2.11175 0.00363 0.00000 0.02075 0.02075 2.13250 R13 2.08799 0.00277 0.00000 0.01569 0.01569 2.10369 R14 2.54335 -0.00149 0.00000 -0.00005 0.00008 2.54343 R15 2.06605 0.00000 0.00000 0.00055 0.00055 2.06659 R16 2.06503 0.00005 0.00000 -0.00049 -0.00049 2.06454 R17 2.64419 -0.00033 0.00000 0.00237 0.00238 2.64657 R18 2.85336 -0.00108 0.00000 -0.00509 -0.00518 2.84818 R19 2.30457 0.00026 0.00000 0.00054 0.00054 2.30511 R20 2.64455 0.00060 0.00000 0.00153 0.00162 2.64617 R21 2.85164 -0.00044 0.00000 0.00609 0.00614 2.85778 R22 2.30497 0.00014 0.00000 0.00051 0.00051 2.30547 R23 2.92837 -0.00127 0.00000 -0.00124 -0.00123 2.92714 R24 2.12088 -0.00121 0.00000 0.00321 0.00321 2.12409 R25 2.11705 0.00003 0.00000 0.00010 0.00010 2.11715 A1 1.93810 -0.00419 0.00000 -0.01715 -0.02005 1.91805 A2 1.92623 -0.00022 0.00000 0.00252 0.00267 1.92890 A3 1.89660 0.00079 0.00000 0.00964 0.01050 1.90709 A4 1.93650 0.00203 0.00000 -0.02562 -0.02439 1.91211 A5 1.89826 0.00205 0.00000 0.01970 0.02008 1.91834 A6 1.86608 -0.00026 0.00000 0.01318 0.01289 1.87897 A7 1.90951 0.00195 0.00000 0.02019 0.01981 1.92932 A8 1.92883 0.00095 0.00000 0.01233 0.01221 1.94104 A9 1.89405 -0.00456 0.00000 -0.04588 -0.04697 1.84708 A10 1.95432 -0.00042 0.00000 0.01736 0.01680 1.97111 A11 1.83441 -0.00010 0.00000 -0.00847 -0.00807 1.82634 A12 1.93966 0.00200 0.00000 0.00170 0.00220 1.94185 A13 1.81427 0.00159 0.00000 -0.01808 -0.01928 1.79498 A14 1.93289 -0.00100 0.00000 0.00412 0.00506 1.93795 A15 1.92697 0.00009 0.00000 0.02932 0.02929 1.95626 A16 1.99998 0.00018 0.00000 0.00907 0.00934 2.00933 A17 1.86845 0.00023 0.00000 0.00937 0.00981 1.87826 A18 1.91796 -0.00093 0.00000 -0.03086 -0.03109 1.88686 A19 1.88074 0.00348 0.00000 -0.01436 -0.01737 1.86337 A20 1.98985 -0.00145 0.00000 -0.01642 -0.01505 1.97481 A21 1.82925 0.00107 0.00000 0.00989 0.01129 1.84054 A22 1.95775 -0.00270 0.00000 0.03748 0.03825 1.99600 A23 1.95617 -0.00279 0.00000 -0.06510 -0.06551 1.89066 A24 2.00353 -0.00165 0.00000 0.00025 0.00001 2.00354 A25 2.08192 0.00086 0.00000 0.00009 0.00016 2.08208 A26 2.19716 0.00079 0.00000 -0.00065 -0.00051 2.19665 A27 1.98599 0.00060 0.00000 -0.00553 -0.00649 1.97950 A28 2.09205 -0.00009 0.00000 0.00316 0.00362 2.09568 A29 2.20427 -0.00051 0.00000 0.00233 0.00280 2.20707 A30 1.93721 -0.00078 0.00000 -0.00420 -0.00449 1.93272 A31 2.02000 0.00046 0.00000 0.00018 0.00034 2.02034 A32 2.32562 0.00033 0.00000 0.00398 0.00412 2.32975 A33 1.91265 0.00004 0.00000 0.00084 0.00065 1.91330 A34 1.93381 0.00015 0.00000 -0.00053 -0.00060 1.93321 A35 2.01882 -0.00016 0.00000 0.00018 0.00017 2.01899 A36 2.33005 0.00001 0.00000 0.00079 0.00078 2.33083 A37 1.99341 -0.00217 0.00000 0.00009 0.00069 1.99410 A38 1.92207 0.00349 0.00000 0.02431 0.02404 1.94611 A39 1.91736 -0.00136 0.00000 -0.00776 -0.00793 1.90943 A40 1.81623 -0.00067 0.00000 -0.00728 -0.00770 1.80853 A41 1.88119 0.00145 0.00000 0.00043 0.00026 1.88146 A42 1.93121 -0.00075 0.00000 -0.01056 -0.01021 1.92100 A43 1.99318 -0.00122 0.00000 -0.00686 -0.00696 1.98622 A44 1.89111 -0.00131 0.00000 -0.01745 -0.01814 1.87297 A45 1.90828 0.00062 0.00000 0.00413 0.00471 1.91299 A46 1.81204 0.00146 0.00000 0.00795 0.00825 1.82030 A47 1.91392 0.00034 0.00000 0.00640 0.00621 1.92014 A48 1.94408 0.00012 0.00000 0.00581 0.00572 1.94980 A49 3.70999 0.00455 0.00000 -0.00446 -0.00608 3.70391 A50 1.95244 0.00540 0.00000 0.05742 0.05725 2.00969 D1 -0.74869 0.00031 0.00000 0.09935 0.09880 -0.64989 D2 -2.90833 -0.00114 0.00000 0.05530 0.05428 -2.85406 D3 1.24388 -0.00124 0.00000 0.07532 0.07422 1.31809 D4 1.40630 -0.00019 0.00000 0.05636 0.05623 1.46253 D5 -0.75334 -0.00163 0.00000 0.01230 0.01170 -0.74164 D6 -2.88431 -0.00173 0.00000 0.03233 0.03164 -2.85267 D7 -2.83589 -0.00017 0.00000 0.07939 0.07976 -2.75613 D8 1.28765 -0.00162 0.00000 0.03533 0.03524 1.32289 D9 -0.84332 -0.00172 0.00000 0.05536 0.05517 -0.78815 D10 -0.28158 -0.00173 0.00000 -0.13291 -0.13284 -0.41442 D11 -2.46675 0.00014 0.00000 -0.15908 -0.15861 -2.62536 D12 -2.43068 0.00009 0.00000 -0.10583 -0.10622 -2.53690 D13 1.66733 0.00195 0.00000 -0.13199 -0.13199 1.53534 D14 1.80463 -0.00201 0.00000 -0.11896 -0.11960 1.68502 D15 -0.38054 -0.00015 0.00000 -0.14513 -0.14537 -0.52592 D16 1.00589 -0.00219 0.00000 -0.01690 -0.01836 0.98753 D17 -2.16995 -0.00210 0.00000 -0.02614 -0.02727 -2.19722 D18 -3.13274 0.00011 0.00000 0.02493 0.02434 -3.10840 D19 -0.02538 0.00020 0.00000 0.01569 0.01543 -0.00996 D20 -1.02488 0.00224 0.00000 0.03128 0.03121 -0.99367 D21 2.08247 0.00232 0.00000 0.02204 0.02229 2.10477 D22 1.05808 -0.00066 0.00000 0.01305 0.01284 1.07092 D23 -0.95175 -0.00091 0.00000 0.01855 0.01824 -0.93351 D24 -3.07362 -0.00062 0.00000 0.01969 0.01960 -3.05402 D25 3.09942 -0.00062 0.00000 0.01033 0.01023 3.10965 D26 1.08959 -0.00087 0.00000 0.01582 0.01562 1.10521 D27 -1.03227 -0.00058 0.00000 0.01697 0.01698 -1.01529 D28 -1.06628 -0.00009 0.00000 0.02697 0.02670 -1.03959 D29 -3.07611 -0.00034 0.00000 0.03247 0.03209 -3.04402 D30 1.08521 -0.00005 0.00000 0.03362 0.03345 1.11866 D31 1.16589 0.00059 0.00000 0.09487 0.09461 1.26050 D32 -0.78655 -0.00481 0.00000 0.03746 0.03736 -0.74920 D33 -2.91311 -0.00058 0.00000 0.08925 0.08867 -2.82444 D34 -2.96102 0.00125 0.00000 0.09685 0.09665 -2.86437 D35 1.36972 -0.00416 0.00000 0.03943 0.03940 1.40912 D36 -0.75684 0.00007 0.00000 0.09122 0.09072 -0.66612 D37 -0.83267 -0.00054 0.00000 0.08051 0.08064 -0.75204 D38 -2.78511 -0.00594 0.00000 0.02309 0.02338 -2.76173 D39 1.37151 -0.00171 0.00000 0.07488 0.07470 1.44621 D40 -1.00196 -0.00066 0.00000 -0.01124 -0.01045 -1.01240 D41 2.09757 -0.00055 0.00000 -0.01227 -0.01201 2.08556 D42 -3.11385 -0.00062 0.00000 -0.00910 -0.00871 -3.12257 D43 -0.01433 -0.00050 0.00000 -0.01014 -0.01028 -0.02461 D44 1.03786 0.00029 0.00000 0.01754 0.01779 1.05565 D45 -2.14580 0.00040 0.00000 0.01651 0.01623 -2.12957 D46 -0.93808 0.00148 0.00000 0.01403 0.01341 -0.92467 D47 1.09786 0.00164 0.00000 0.02156 0.02078 1.11864 D48 -3.05395 0.00211 0.00000 0.01920 0.01847 -3.03548 D49 -2.90211 -0.00056 0.00000 0.01600 0.01623 -2.88588 D50 -0.86617 -0.00039 0.00000 0.02353 0.02361 -0.84257 D51 1.26521 0.00008 0.00000 0.02116 0.02129 1.28650 D52 1.19905 -0.00034 0.00000 0.01802 0.01784 1.21689 D53 -3.04820 -0.00017 0.00000 0.02555 0.02521 -3.02299 D54 -0.91682 0.00029 0.00000 0.02318 0.02290 -0.89392 D55 -0.06679 -0.00012 0.00000 -0.02721 -0.02768 -0.09446 D56 3.12007 -0.00026 0.00000 -0.02610 -0.02599 3.09407 D57 3.11167 -0.00021 0.00000 -0.01728 -0.01810 3.09357 D58 0.01534 -0.00035 0.00000 -0.01617 -0.01642 -0.00108 D59 -0.02865 0.00018 0.00000 0.02669 0.02684 -0.00181 D60 3.08845 0.00047 0.00000 0.02550 0.02578 3.11423 D61 -1.94379 0.00053 0.00000 0.01340 0.01402 -1.92977 D62 0.11185 -0.00075 0.00000 -0.00620 -0.00625 0.10560 D63 2.19096 0.00034 0.00000 0.00799 0.00809 2.19905 D64 1.22810 0.00018 0.00000 0.01497 0.01545 1.24354 D65 -2.99944 -0.00111 0.00000 -0.00463 -0.00483 -3.00427 D66 -0.92034 -0.00001 0.00000 0.00956 0.00952 -0.91082 D67 -0.07256 0.00059 0.00000 -0.03639 -0.03661 -0.10917 D68 3.09830 0.00044 0.00000 -0.04948 -0.04975 3.04855 D69 2.23441 0.00153 0.00000 0.05544 0.05518 2.28959 D70 0.13817 -0.00112 0.00000 0.03040 0.03042 0.16859 D71 -1.91303 -0.00059 0.00000 0.04586 0.04568 -1.86735 D72 -0.94356 0.00172 0.00000 0.07168 0.07150 -0.87207 D73 -3.03979 -0.00093 0.00000 0.04665 0.04673 -2.99306 D74 1.19219 -0.00040 0.00000 0.06210 0.06199 1.25418 D75 -0.16246 0.00086 0.00000 -0.03519 -0.03583 -0.19829 D76 -2.28763 0.00214 0.00000 -0.02289 -0.02325 -2.31087 D77 1.93723 0.00085 0.00000 -0.03781 -0.03827 1.89895 D78 1.98128 -0.00026 0.00000 -0.02645 -0.02671 1.95457 D79 -0.14388 0.00102 0.00000 -0.01414 -0.01413 -0.15801 D80 -2.20221 -0.00027 0.00000 -0.02907 -0.02916 -2.23137 D81 -2.28563 0.00073 0.00000 -0.03469 -0.03504 -2.32067 D82 1.87240 0.00200 0.00000 -0.02239 -0.02245 1.84994 D83 -0.18594 0.00071 0.00000 -0.03731 -0.03748 -0.22342 Item Value Threshold Converged? Maximum Force 0.025227 0.000450 NO RMS Force 0.003268 0.000300 NO Maximum Displacement 0.252458 0.001800 NO RMS Displacement 0.051764 0.001200 NO Predicted change in Energy=-2.821487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143257 0.584186 1.197495 2 6 0 1.454168 1.291292 -0.125746 3 6 0 1.510213 -1.273442 -0.400764 4 6 0 1.530114 -0.904894 1.100146 5 1 0 1.703792 1.062234 2.038369 6 1 0 0.047233 0.680708 1.420516 7 1 0 2.605946 -1.014843 1.422556 8 1 0 0.903070 -1.562869 1.742916 9 6 0 2.726985 0.754382 -0.725484 10 6 0 2.735840 -0.575321 -0.933634 11 1 0 1.496695 -2.382908 -0.541597 12 1 0 1.467492 2.400802 0.002296 13 1 0 3.529009 1.449448 -0.989281 14 1 0 3.539046 -1.154897 -1.394642 15 6 0 -1.045561 1.253005 -0.678641 16 8 0 -1.793836 0.128101 -0.309732 17 6 0 -1.014451 -1.025393 -0.460848 18 6 0 0.310559 -0.695811 -1.110990 19 6 0 0.341824 0.852849 -1.110692 20 1 0 0.280490 -1.080716 -2.166624 21 1 0 0.559282 1.263262 -2.130230 22 8 0 -1.630189 2.321849 -0.617609 23 8 0 -1.525500 -2.063245 -0.073415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532198 0.000000 3 C 2.477876 2.580046 0.000000 4 C 1.541588 2.516309 1.545625 0.000000 5 H 1.117944 2.190473 3.382636 2.186326 0.000000 6 H 1.122641 2.177891 3.045665 2.194472 1.808727 7 H 2.178763 3.007007 2.142896 1.128473 2.346776 8 H 2.228232 3.455697 2.246721 1.113225 2.760365 9 C 2.497000 1.505995 2.387058 2.742010 2.963204 10 C 2.902152 2.404082 1.507808 2.387185 3.546761 11 H 3.457312 3.697903 1.118451 2.209290 4.309074 12 H 2.198573 1.116953 3.696533 3.483794 2.448100 13 H 3.349997 2.252924 3.440351 3.728834 3.556405 14 H 3.934893 3.455525 2.262301 3.212829 4.479887 15 C 2.959413 2.560430 3.604460 3.801935 3.870074 16 O 3.332605 3.454909 3.590174 3.755460 4.315042 17 C 3.161732 3.401971 2.537532 2.987647 4.241830 18 C 2.767830 2.495422 1.509056 2.533802 3.866560 19 C 2.458089 1.549084 2.527894 3.064229 3.437351 20 H 3.851436 3.342024 2.160468 3.502036 4.929502 21 H 3.446146 2.195350 3.214061 4.009830 4.327532 22 O 3.742469 3.288957 4.778626 4.832191 4.444804 23 O 3.968169 4.487101 3.153807 3.472146 4.965539 6 7 8 9 10 6 H 0.000000 7 H 3.069513 0.000000 8 H 2.422816 1.817346 0.000000 9 C 3.433922 2.785477 3.845688 0.000000 10 C 3.787907 2.400351 3.390902 1.345925 0.000000 11 H 3.916194 2.638169 2.498770 3.374910 2.226330 12 H 2.643333 3.870381 4.365664 2.196973 3.367786 13 H 4.303585 3.569556 4.840920 1.093593 2.175293 14 H 4.846372 2.971009 4.118140 2.180037 1.092509 15 C 2.434786 4.784523 4.194073 3.805644 4.207944 16 O 2.586246 4.864691 3.787617 4.582892 4.626232 17 C 2.752723 4.081004 2.970243 4.151623 3.806676 18 C 2.893557 3.433576 3.040993 2.844432 2.434741 19 C 2.554101 3.877096 3.780710 2.418073 2.793266 20 H 4.003073 4.277183 3.988054 3.380800 2.793642 21 H 3.634469 4.690510 4.806918 2.632719 3.090248 22 O 3.108222 5.765469 5.203894 4.631799 5.249350 23 O 3.497799 4.517291 3.073660 5.142746 4.594879 11 12 13 14 15 11 H 0.000000 12 H 4.814619 0.000000 13 H 4.360925 2.477529 0.000000 14 H 2.531184 4.345776 2.635722 0.000000 15 C 4.438661 2.845443 4.589311 5.227740 0.000000 16 O 4.145663 3.987329 5.526338 5.591309 1.400507 17 C 2.855735 4.255979 5.200683 4.650062 2.288995 18 C 2.139492 3.488111 3.869802 3.273278 2.413270 19 C 3.482488 2.214052 3.244814 3.786014 1.507192 20 H 2.411550 4.270147 4.282609 3.349574 3.068999 21 H 4.086203 2.581958 3.186801 3.907374 2.163964 22 O 5.649595 3.160086 5.245622 6.277940 1.219813 23 O 3.074905 5.375076 6.223011 5.312283 3.405019 16 17 18 19 20 16 O 0.000000 17 C 1.400295 0.000000 18 C 2.397775 1.512270 0.000000 19 C 2.393290 2.406153 1.548976 0.000000 20 H 3.035146 2.142336 1.124018 2.203957 0.000000 21 H 3.184332 3.240589 2.222314 1.120350 2.360779 22 O 2.221283 3.407013 3.621630 2.507972 4.198522 23 O 2.220326 1.220004 2.513473 3.614754 2.934022 21 22 23 21 H 0.000000 22 O 2.863986 0.000000 23 O 4.431980 4.419973 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789460 -0.470018 1.511320 2 6 0 -0.910198 -1.362362 0.271652 3 6 0 -1.304410 1.117811 -0.319935 4 6 0 -1.372558 0.925325 1.212142 5 1 0 -1.332630 -0.925016 2.376041 6 1 0 0.292047 -0.378968 1.798332 7 1 0 -2.472252 0.913122 1.465072 8 1 0 -0.887384 1.737392 1.799019 9 6 0 -2.202653 -1.089863 -0.451761 10 6 0 -2.382715 0.191414 -0.822461 11 1 0 -1.436177 2.193706 -0.595654 12 1 0 -0.777382 -2.439741 0.534709 13 1 0 -2.880744 -1.920391 -0.667080 14 1 0 -3.226348 0.590444 -1.390469 15 6 0 1.591025 -1.022815 -0.157761 16 8 0 2.149171 0.234275 0.106086 17 6 0 1.228551 1.236316 -0.224365 18 6 0 0.008535 0.644016 -0.893470 19 6 0 0.193267 -0.882160 -0.703762 20 1 0 0.054842 0.905247 -1.985730 21 1 0 0.103355 -1.434409 -1.674391 22 8 0 2.313424 -1.980515 0.063360 23 8 0 1.563200 2.375318 0.056874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3116535 0.8985152 0.6734047 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 475.7123003063 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 0.015629 -0.003958 -0.014632 Ang= 2.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.151239418880 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9968 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 0.007286706 -0.010472360 0.008551317 2 6 -0.005857342 -0.002600452 -0.004333988 3 6 0.008734215 -0.009042807 0.011506785 4 6 0.001923223 0.014230661 -0.006674423 5 1 0.000454124 0.000452289 -0.000551109 6 1 0.001518816 -0.000049378 0.001475139 7 1 -0.004903259 -0.002027999 0.005308577 8 1 -0.003246738 0.001737914 -0.003799814 9 6 -0.000513171 0.001032824 -0.001305800 10 6 0.001022683 0.001302485 -0.003164420 11 1 0.005160637 -0.000412531 0.000613998 12 1 0.000045422 -0.000366606 -0.000683247 13 1 0.000065611 -0.000151212 0.000325487 14 1 0.000115657 0.000058301 0.000512653 15 6 -0.001454356 -0.001105296 -0.000453033 16 8 0.000637953 0.000298769 0.000905639 17 6 -0.001996253 -0.000147256 -0.000343927 18 6 -0.014265551 0.004374405 -0.007714725 19 6 0.005943114 0.002897152 0.000225492 20 1 -0.000073234 -0.000365224 -0.000422234 21 1 -0.001290776 0.000266950 0.000426113 22 8 0.000658823 -0.000593403 0.000665110 23 8 0.000033694 0.000682774 -0.001069589 ------------------------------------------------------------------- Cartesian Forces: Max 0.014265551 RMS 0.004358024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015228529 RMS 0.002032459 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 --- -0.01507 0.00270 0.00541 0.01029 0.01266 Eigenvalues --- 0.01418 0.01536 0.02193 0.02244 0.02532 Eigenvalues --- 0.02883 0.03248 0.03470 0.03631 0.03765 Eigenvalues --- 0.03922 0.04103 0.04254 0.04612 0.04896 Eigenvalues --- 0.05095 0.05331 0.05822 0.06264 0.06520 Eigenvalues --- 0.06716 0.07474 0.07878 0.08176 0.09254 Eigenvalues --- 0.09852 0.10427 0.10616 0.11744 0.13754 Eigenvalues --- 0.14713 0.17107 0.17698 0.21755 0.22431 Eigenvalues --- 0.23057 0.30225 0.30934 0.31289 0.32205 Eigenvalues --- 0.32498 0.33130 0.37406 0.37730 0.37753 Eigenvalues --- 0.38524 0.39684 0.39838 0.40470 0.41338 Eigenvalues --- 0.41704 0.42419 0.43488 0.46771 0.60376 Eigenvalues --- 0.76348 1.34146 1.35121 Eigenvectors required to have negative eigenvalues: D12 D13 D4 D14 D5 1 0.27268 0.26373 -0.26120 0.25473 -0.25358 D15 D6 D7 D8 D9 1 0.24577 -0.24433 -0.23473 -0.22711 -0.21787 RFO step: Lambda0=6.980023538D-04 Lambda=-6.86425387D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03759494 RMS(Int)= 0.00179646 Iteration 2 RMS(Cart)= 0.00196903 RMS(Int)= 0.00026499 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00026490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89544 0.00491 0.00000 0.02065 0.02066 2.91610 R2 2.91318 -0.01002 0.00000 -0.06590 -0.06546 2.84772 R3 2.11261 0.00001 0.00000 -0.00412 -0.00412 2.10849 R4 2.12148 -0.00119 0.00000 0.00521 0.00521 2.12669 R5 2.84592 0.00078 0.00000 -0.00068 -0.00079 2.84513 R6 2.11074 -0.00044 0.00000 0.00179 0.00179 2.11253 R7 2.92734 -0.00139 0.00000 -0.07086 -0.07117 2.85618 R8 2.92081 -0.00049 0.00000 -0.00493 -0.00454 2.91627 R9 2.84934 0.00112 0.00000 0.00177 0.00183 2.85118 R10 2.11357 0.00027 0.00000 -0.00720 -0.00720 2.10637 R11 2.85170 0.01523 0.00000 0.11485 0.11488 2.96658 R12 2.13250 -0.00296 0.00000 -0.01342 -0.01342 2.11908 R13 2.10369 -0.00139 0.00000 0.01975 0.01975 2.12344 R14 2.54343 -0.00043 0.00000 -0.00420 -0.00428 2.53915 R15 2.06659 -0.00013 0.00000 0.00048 0.00048 2.06707 R16 2.06454 -0.00016 0.00000 -0.00058 -0.00058 2.06396 R17 2.64657 -0.00059 0.00000 -0.00233 -0.00233 2.64425 R18 2.84818 0.00085 0.00000 0.00851 0.00849 2.85667 R19 2.30511 -0.00080 0.00000 -0.00043 -0.00043 2.30469 R20 2.64617 -0.00093 0.00000 -0.00070 -0.00067 2.64550 R21 2.85778 0.00075 0.00000 -0.00583 -0.00582 2.85195 R22 2.30547 -0.00093 0.00000 -0.00020 -0.00020 2.30528 R23 2.92714 -0.00024 0.00000 0.00824 0.00780 2.93494 R24 2.12409 0.00052 0.00000 -0.00345 -0.00345 2.12064 R25 2.11715 -0.00054 0.00000 -0.00058 -0.00058 2.11657 A1 1.91805 -0.00054 0.00000 -0.01355 -0.01408 1.90398 A2 1.92890 0.00141 0.00000 0.02860 0.02775 1.95665 A3 1.90709 -0.00081 0.00000 -0.03271 -0.03314 1.87396 A4 1.91211 0.00057 0.00000 0.05255 0.05215 1.96426 A5 1.91834 -0.00023 0.00000 -0.02016 -0.02119 1.89715 A6 1.87897 -0.00040 0.00000 -0.01515 -0.01450 1.86447 A7 1.92932 -0.00088 0.00000 0.01582 0.01556 1.94488 A8 1.94104 0.00024 0.00000 -0.01075 -0.01074 1.93030 A9 1.84708 0.00218 0.00000 0.01155 0.01168 1.85877 A10 1.97111 -0.00044 0.00000 -0.02297 -0.02286 1.94825 A11 1.82634 0.00077 0.00000 -0.00506 -0.00517 1.82117 A12 1.94185 -0.00170 0.00000 0.01443 0.01434 1.95619 A13 1.79498 0.00162 0.00000 0.01501 0.01432 1.80930 A14 1.93795 0.00062 0.00000 0.02249 0.02285 1.96080 A15 1.95626 -0.00271 0.00000 -0.03942 -0.03948 1.91678 A16 2.00933 -0.00132 0.00000 -0.01904 -0.01901 1.99031 A17 1.87826 -0.00069 0.00000 -0.02492 -0.02484 1.85342 A18 1.88686 0.00218 0.00000 0.04001 0.04009 1.92695 A19 1.86337 0.00408 0.00000 0.03678 0.03721 1.90058 A20 1.97481 -0.00146 0.00000 -0.03691 -0.03684 1.93796 A21 1.84054 0.00346 0.00000 0.07385 0.07398 1.91451 A22 1.99600 -0.00153 0.00000 -0.04744 -0.04764 1.94836 A23 1.89066 -0.00171 0.00000 -0.07153 -0.07014 1.82052 A24 2.00354 0.00111 0.00000 0.00665 0.00660 2.01014 A25 2.08208 -0.00052 0.00000 -0.00403 -0.00403 2.07805 A26 2.19665 -0.00053 0.00000 -0.00222 -0.00221 2.19444 A27 1.97950 -0.00156 0.00000 -0.00296 -0.00296 1.97655 A28 2.09568 0.00082 0.00000 0.00213 0.00200 2.09767 A29 2.20707 0.00070 0.00000 -0.00014 -0.00027 2.20680 A30 1.93272 0.00114 0.00000 0.00434 0.00419 1.93692 A31 2.02034 -0.00053 0.00000 0.00005 0.00009 2.02043 A32 2.32975 -0.00060 0.00000 -0.00405 -0.00402 2.32573 A33 1.91330 -0.00036 0.00000 -0.00128 -0.00139 1.91190 A34 1.93321 -0.00007 0.00000 0.00039 0.00031 1.93353 A35 2.01899 0.00004 0.00000 -0.00134 -0.00130 2.01770 A36 2.33083 0.00005 0.00000 0.00094 0.00098 2.33181 A37 1.99410 0.00113 0.00000 0.00689 0.00690 2.00100 A38 1.94611 -0.00302 0.00000 -0.02131 -0.02136 1.92475 A39 1.90943 0.00122 0.00000 -0.00454 -0.00437 1.90506 A40 1.80853 0.00065 0.00000 0.00390 0.00387 1.81240 A41 1.88146 -0.00095 0.00000 -0.00119 -0.00131 1.88015 A42 1.92100 0.00099 0.00000 0.01807 0.01806 1.93906 A43 1.98622 0.00028 0.00000 -0.00008 0.00014 1.98636 A44 1.87297 0.00094 0.00000 0.01197 0.01164 1.88461 A45 1.91299 -0.00031 0.00000 0.00527 0.00526 1.91825 A46 1.82030 -0.00135 0.00000 -0.01095 -0.01092 1.80937 A47 1.92014 -0.00014 0.00000 -0.00606 -0.00612 1.91402 A48 1.94980 0.00060 0.00000 -0.00043 -0.00043 1.94937 A49 3.70391 0.00755 0.00000 0.11063 0.11118 3.81509 A50 2.00969 0.00046 0.00000 0.11841 0.11859 2.12828 D1 -0.64989 -0.00195 0.00000 0.01789 0.01794 -0.63195 D2 -2.85406 -0.00089 0.00000 0.04404 0.04416 -2.80989 D3 1.31809 -0.00032 0.00000 0.02542 0.02560 1.34370 D4 1.46253 -0.00068 0.00000 0.09317 0.09318 1.55571 D5 -0.74164 0.00039 0.00000 0.11931 0.11941 -0.62223 D6 -2.85267 0.00095 0.00000 0.10069 0.10085 -2.75183 D7 -2.75613 -0.00082 0.00000 0.07169 0.07120 -2.68493 D8 1.32289 0.00025 0.00000 0.09784 0.09743 1.42031 D9 -0.78815 0.00081 0.00000 0.07921 0.07886 -0.70929 D10 -0.41442 0.00351 0.00000 -0.00395 -0.00429 -0.41871 D11 -2.62536 0.00341 0.00000 0.05501 0.05454 -2.57082 D12 -2.53690 0.00174 0.00000 -0.06460 -0.06505 -2.60195 D13 1.53534 0.00164 0.00000 -0.00564 -0.00622 1.52913 D14 1.68502 0.00202 0.00000 -0.06566 -0.06544 1.61958 D15 -0.52592 0.00192 0.00000 -0.00670 -0.00661 -0.53253 D16 0.98753 -0.00049 0.00000 -0.01319 -0.01326 0.97427 D17 -2.19722 0.00080 0.00000 -0.00377 -0.00376 -2.20097 D18 -3.10840 -0.00120 0.00000 -0.03246 -0.03267 -3.14106 D19 -0.00996 0.00009 0.00000 -0.02303 -0.02316 -0.03312 D20 -0.99367 -0.00302 0.00000 -0.03100 -0.03115 -1.02482 D21 2.10477 -0.00173 0.00000 -0.02158 -0.02164 2.08312 D22 1.07092 0.00010 0.00000 0.00289 0.00305 1.07397 D23 -0.93351 0.00100 0.00000 0.00878 0.00900 -0.92452 D24 -3.05402 -0.00012 0.00000 -0.00106 -0.00083 -3.05485 D25 3.10965 0.00040 0.00000 0.02349 0.02343 3.13308 D26 1.10521 0.00131 0.00000 0.02938 0.02937 1.13459 D27 -1.01529 0.00019 0.00000 0.01953 0.01955 -0.99574 D28 -1.03959 -0.00059 0.00000 0.00059 0.00044 -1.03915 D29 -3.04402 0.00031 0.00000 0.00648 0.00639 -3.03764 D30 1.11866 -0.00081 0.00000 -0.00336 -0.00344 1.11522 D31 1.26050 -0.00197 0.00000 -0.01295 -0.01315 1.24735 D32 -0.74920 -0.00243 0.00000 -0.13136 -0.13174 -0.88093 D33 -2.82444 -0.00177 0.00000 -0.06564 -0.06551 -2.88995 D34 -2.86437 -0.00222 0.00000 -0.01457 -0.01452 -2.87889 D35 1.40912 -0.00268 0.00000 -0.13298 -0.13310 1.27602 D36 -0.66612 -0.00202 0.00000 -0.06726 -0.06688 -0.73300 D37 -0.75204 -0.00086 0.00000 0.02528 0.02500 -0.72703 D38 -2.76173 -0.00132 0.00000 -0.09313 -0.09359 -2.85532 D39 1.44621 -0.00067 0.00000 -0.02741 -0.02736 1.41885 D40 -1.01240 0.00227 0.00000 0.04172 0.04175 -0.97065 D41 2.08556 0.00132 0.00000 0.01924 0.01920 2.10476 D42 -3.12257 0.00112 0.00000 0.01416 0.01441 -3.10815 D43 -0.02461 0.00017 0.00000 -0.00832 -0.00814 -0.03274 D44 1.05565 -0.00031 0.00000 -0.00649 -0.00656 1.04910 D45 -2.12957 -0.00127 0.00000 -0.02896 -0.02911 -2.15868 D46 -0.92467 -0.00029 0.00000 -0.00295 -0.00250 -0.92717 D47 1.11864 -0.00082 0.00000 -0.00837 -0.00803 1.11061 D48 -3.03548 -0.00074 0.00000 -0.00276 -0.00227 -3.03775 D49 -2.88588 -0.00045 0.00000 0.01344 0.01300 -2.87288 D50 -0.84257 -0.00099 0.00000 0.00802 0.00747 -0.83510 D51 1.28650 -0.00090 0.00000 0.01363 0.01323 1.29973 D52 1.21689 0.00024 0.00000 0.02748 0.02754 1.24443 D53 -3.02299 -0.00029 0.00000 0.02206 0.02201 -3.00098 D54 -0.89392 -0.00021 0.00000 0.02767 0.02777 -0.86615 D55 -0.09446 0.00020 0.00000 -0.00871 -0.00873 -0.10319 D56 3.09407 0.00123 0.00000 0.01541 0.01545 3.10952 D57 3.09357 -0.00120 0.00000 -0.01882 -0.01893 3.07464 D58 -0.00108 -0.00017 0.00000 0.00530 0.00524 0.00416 D59 -0.00181 -0.00004 0.00000 -0.01727 -0.01727 -0.01908 D60 3.11423 0.00011 0.00000 -0.00587 -0.00580 3.10844 D61 -1.92977 -0.00046 0.00000 0.01648 0.01667 -1.91310 D62 0.10560 -0.00003 0.00000 0.02406 0.02397 0.12957 D63 2.19905 -0.00016 0.00000 0.01429 0.01437 2.21342 D64 1.24354 -0.00065 0.00000 0.00221 0.00235 1.24590 D65 -3.00427 -0.00021 0.00000 0.00978 0.00965 -2.99462 D66 -0.91082 -0.00034 0.00000 0.00001 0.00005 -0.91077 D67 -0.10917 0.00009 0.00000 0.00178 0.00176 -0.10741 D68 3.04855 -0.00041 0.00000 0.00193 0.00192 3.05048 D69 2.28959 -0.00263 0.00000 -0.00606 -0.00612 2.28347 D70 0.16859 0.00001 0.00000 0.01368 0.01373 0.18232 D71 -1.86735 -0.00102 0.00000 -0.00821 -0.00814 -1.87549 D72 -0.87207 -0.00201 0.00000 -0.00627 -0.00635 -0.87842 D73 -2.99306 0.00064 0.00000 0.01347 0.01350 -2.97956 D74 1.25418 -0.00040 0.00000 -0.00842 -0.00837 1.24581 D75 -0.19829 0.00008 0.00000 -0.02041 -0.02029 -0.21859 D76 -2.31087 0.00000 0.00000 -0.02046 -0.02038 -2.33125 D77 1.89895 0.00066 0.00000 -0.00651 -0.00650 1.89246 D78 1.95457 0.00020 0.00000 -0.02134 -0.02123 1.93334 D79 -0.15801 0.00012 0.00000 -0.02139 -0.02131 -0.17932 D80 -2.23137 0.00078 0.00000 -0.00744 -0.00743 -2.23880 D81 -2.32067 -0.00012 0.00000 -0.01278 -0.01260 -2.33327 D82 1.84994 -0.00020 0.00000 -0.01283 -0.01269 1.83725 D83 -0.22342 0.00046 0.00000 0.00112 0.00119 -0.22223 Item Value Threshold Converged? Maximum Force 0.015229 0.000450 NO RMS Force 0.002032 0.000300 NO Maximum Displacement 0.200839 0.001800 NO RMS Displacement 0.037902 0.001200 NO Predicted change in Energy=-3.658815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142296 0.561781 1.198039 2 6 0 1.445646 1.272515 -0.137659 3 6 0 1.553625 -1.295933 -0.395175 4 6 0 1.554861 -0.883705 1.091972 5 1 0 1.615582 1.079141 2.065951 6 1 0 0.029348 0.608506 1.358291 7 1 0 2.574466 -1.048107 1.528836 8 1 0 0.880811 -1.541574 1.704760 9 6 0 2.714090 0.753838 -0.761188 10 6 0 2.748833 -0.573625 -0.966277 11 1 0 1.585390 -2.402136 -0.528326 12 1 0 1.480103 2.380682 0.005463 13 1 0 3.500156 1.463367 -1.035355 14 1 0 3.561353 -1.137417 -1.429804 15 6 0 -1.030860 1.268818 -0.668011 16 8 0 -1.785725 0.155318 -0.282960 17 6 0 -1.021691 -1.006698 -0.443586 18 6 0 0.294101 -0.694114 -1.113389 19 6 0 0.357769 0.857638 -1.101401 20 1 0 0.245343 -1.088339 -2.162924 21 1 0 0.572599 1.271013 -2.119961 22 8 0 -1.603231 2.344026 -0.607067 23 8 0 -1.539387 -2.037215 -0.045864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543131 0.000000 3 C 2.481657 2.583582 0.000000 4 C 1.506948 2.484594 1.543224 0.000000 5 H 1.115765 2.218596 3.420812 2.192051 0.000000 6 H 1.125396 2.164412 3.004155 2.150537 1.799560 7 H 2.179972 3.071926 2.192111 1.121371 2.394397 8 H 2.179276 3.410666 2.218726 1.123674 2.745632 9 C 2.519125 1.505577 2.383738 2.731220 3.050452 10 C 2.924786 2.406894 1.508777 2.399606 3.634598 11 H 3.458536 3.698001 1.114641 2.220795 4.341714 12 H 2.201080 1.117902 3.699110 3.441267 2.440897 13 H 3.370520 2.250176 3.436939 3.717316 3.649294 14 H 3.955334 3.457401 2.264190 3.232605 4.573780 15 C 2.950365 2.532661 3.651294 3.796954 3.809748 16 O 3.306339 3.422135 3.642798 3.758926 4.235531 17 C 3.136543 3.372857 2.591959 3.001948 4.195678 18 C 2.763947 2.479060 1.569846 2.547367 3.872847 19 C 2.447538 1.511423 2.562556 3.045684 3.415154 20 H 3.850129 3.334076 2.208989 3.514408 4.945595 21 H 3.440449 2.166041 3.244458 3.990510 4.318158 22 O 3.738010 3.265598 4.822855 4.824783 4.371008 23 O 3.936178 4.457933 3.199724 3.492797 4.911748 6 7 8 9 10 6 H 0.000000 7 H 3.041559 0.000000 8 H 2.338348 1.772830 0.000000 9 C 3.423617 2.917312 3.835457 0.000000 10 C 3.767844 2.545805 3.400128 1.343662 0.000000 11 H 3.878731 2.653974 2.494729 3.359816 2.211075 12 H 2.659971 3.908311 4.316347 2.181077 3.358852 13 H 4.301957 3.706680 4.837238 1.093846 2.172233 14 H 4.826674 3.120172 4.144170 2.177555 1.092203 15 C 2.380327 4.815876 4.145218 3.781341 4.215405 16 O 2.488690 4.872587 3.733750 4.564566 4.643328 17 C 2.638244 4.101770 2.919075 4.142031 3.831137 18 C 2.806442 3.508095 3.000730 2.841999 2.462086 19 C 2.493996 3.932399 3.728851 2.383016 2.789975 20 H 3.914702 4.365264 3.945659 3.384256 2.822119 21 H 3.582217 4.764401 4.757535 2.588381 3.077283 22 O 3.088686 5.789802 5.158769 4.603445 5.251874 23 O 3.381186 4.514621 3.027822 5.137483 4.623644 11 12 13 14 15 11 H 0.000000 12 H 4.813665 0.000000 13 H 4.343446 2.450588 0.000000 14 H 2.513286 4.332275 2.631238 0.000000 15 C 4.510010 2.827498 4.550044 5.240107 0.000000 16 O 4.238537 3.962458 5.497057 5.619400 1.399275 17 C 2.958260 4.234970 5.186378 4.689777 2.286575 18 C 2.219699 3.480345 3.865178 3.312336 2.409769 19 C 3.530098 2.191905 3.200916 3.788276 1.511684 20 H 2.488715 4.273247 4.286773 3.396438 3.069145 21 H 4.129295 2.563660 3.127932 3.899936 2.163157 22 O 5.718353 3.143801 5.196494 6.282536 1.219588 23 O 3.182792 5.351427 6.215316 5.361200 3.402282 16 17 18 19 20 16 O 0.000000 17 C 1.399939 0.000000 18 C 2.395167 1.509190 0.000000 19 C 2.399514 2.410680 1.553104 0.000000 20 H 3.034170 2.137326 1.122192 2.219526 0.000000 21 H 3.190775 3.246531 2.225416 1.120043 2.382328 22 O 2.220089 3.404742 3.617530 2.509828 4.197505 23 O 2.219031 1.219900 2.511017 3.618498 2.927041 21 22 23 21 H 0.000000 22 O 2.859098 0.000000 23 O 4.439227 4.417499 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760394 -0.433350 1.522608 2 6 0 -0.878079 -1.346259 0.284060 3 6 0 -1.365502 1.118751 -0.316808 4 6 0 -1.383905 0.902724 1.211110 5 1 0 -1.194831 -0.905785 2.435297 6 1 0 0.336174 -0.281365 1.724986 7 1 0 -2.438812 0.956240 1.587647 8 1 0 -0.853193 1.731714 1.753111 9 6 0 -2.175520 -1.119454 -0.445302 10 6 0 -2.402755 0.148817 -0.826456 11 1 0 -1.559682 2.179948 -0.597130 12 1 0 -0.749474 -2.418680 0.572294 13 1 0 -2.827151 -1.974132 -0.648776 14 1 0 -3.265972 0.512709 -1.388014 15 6 0 1.593470 -1.014643 -0.158486 16 8 0 2.146210 0.244585 0.099956 17 6 0 1.222462 1.240173 -0.239638 18 6 0 0.008598 0.639702 -0.905688 19 6 0 0.183676 -0.888246 -0.689234 20 1 0 0.052951 0.900938 -1.996148 21 1 0 0.090437 -1.455853 -1.650288 22 8 0 2.320173 -1.968391 0.064362 23 8 0 1.553274 2.381927 0.034435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3126496 0.8969685 0.6740871 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 475.7614358563 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.004723 -0.003488 -0.004532 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.150563041456 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9968 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 0.000932324 0.008127529 -0.002185510 2 6 0.011940435 0.007204598 0.012344574 3 6 -0.011844023 0.012921548 -0.004343012 4 6 -0.004259421 -0.016544688 0.003575459 5 1 0.003607961 -0.000276348 -0.001856433 6 1 0.000681580 0.001564188 0.004668494 7 1 0.001563856 0.001358006 -0.002746378 8 1 -0.002685604 0.001390319 -0.004661223 9 6 0.004718859 0.002274994 0.001487772 10 6 -0.002358557 -0.002080675 0.001961780 11 1 -0.000240033 0.001062086 0.000227631 12 1 -0.000915240 0.000646434 -0.000163973 13 1 -0.000054716 0.000029483 -0.000172709 14 1 -0.000144169 -0.000111699 -0.000329908 15 6 -0.001203750 0.000249198 -0.000601233 16 8 0.000022956 0.000361240 0.000083466 17 6 0.001031319 -0.001372198 0.000415829 18 6 0.014462054 -0.010034227 0.006314404 19 6 -0.015358823 -0.007111450 -0.012947915 20 1 0.001792508 0.000271829 0.000897768 21 1 -0.001719764 0.000062194 -0.001355942 22 8 0.000276257 -0.000082662 0.000266862 23 8 -0.000246010 0.000090301 -0.000879804 ------------------------------------------------------------------- Cartesian Forces: Max 0.016544688 RMS 0.005381424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019336018 RMS 0.002548953 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 --- -0.00783 -0.00253 0.00322 0.00738 0.01037 Eigenvalues --- 0.01394 0.01443 0.02180 0.02325 0.02554 Eigenvalues --- 0.03230 0.03247 0.03479 0.03667 0.03808 Eigenvalues --- 0.03965 0.04157 0.04573 0.04761 0.04893 Eigenvalues --- 0.05102 0.05412 0.05854 0.06290 0.06489 Eigenvalues --- 0.06669 0.07465 0.07933 0.08183 0.09267 Eigenvalues --- 0.10346 0.10476 0.10896 0.13582 0.13915 Eigenvalues --- 0.15690 0.17127 0.17908 0.21785 0.22724 Eigenvalues --- 0.24315 0.30217 0.31044 0.31315 0.32218 Eigenvalues --- 0.32497 0.33146 0.37405 0.37729 0.37753 Eigenvalues --- 0.38519 0.39690 0.39924 0.40466 0.41333 Eigenvalues --- 0.41712 0.42457 0.43528 0.46794 0.60382 Eigenvalues --- 0.76340 1.34146 1.35120 Eigenvectors required to have negative eigenvalues: D4 D12 D13 D5 D7 1 -0.28119 0.28016 0.27311 -0.24804 -0.24489 D14 D15 D6 D8 D9 1 0.24219 0.23514 -0.23197 -0.21174 -0.19567 RFO step: Lambda0=2.228149371D-03 Lambda=-1.09076991D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.04277257 RMS(Int)= 0.00201998 Iteration 2 RMS(Cart)= 0.00194410 RMS(Int)= 0.00059223 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00059222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91610 -0.00073 0.00000 -0.00711 -0.00670 2.90940 R2 2.84772 0.00715 0.00000 -0.00034 0.00023 2.84795 R3 2.10849 -0.00004 0.00000 -0.00720 -0.00720 2.10130 R4 2.12669 0.00006 0.00000 0.01012 0.01012 2.13681 R5 2.84513 0.00065 0.00000 -0.00747 -0.00731 2.83782 R6 2.11253 0.00059 0.00000 -0.00731 -0.00731 2.10521 R7 2.85618 0.01934 0.00000 0.20345 0.20342 3.05960 R8 2.91627 -0.00399 0.00000 0.05591 0.05596 2.97223 R9 2.85118 -0.00052 0.00000 -0.00016 -0.00041 2.85077 R10 2.10637 -0.00109 0.00000 0.00103 0.00103 2.10740 R11 2.96658 -0.01455 0.00000 -0.08229 -0.08260 2.88398 R12 2.11908 0.00015 0.00000 -0.01707 -0.01707 2.10202 R13 2.12344 -0.00174 0.00000 0.00057 0.00057 2.12401 R14 2.53915 0.00163 0.00000 0.00114 0.00104 2.54019 R15 2.06707 0.00002 0.00000 0.00047 0.00047 2.06754 R16 2.06396 0.00009 0.00000 0.00165 0.00165 2.06562 R17 2.64425 0.00010 0.00000 0.00238 0.00241 2.64666 R18 2.85667 -0.00008 0.00000 -0.01383 -0.01371 2.84296 R19 2.30469 -0.00019 0.00000 0.00003 0.00003 2.30472 R20 2.64550 0.00124 0.00000 0.00043 0.00033 2.64583 R21 2.85195 -0.00025 0.00000 0.00756 0.00746 2.85941 R22 2.30528 -0.00026 0.00000 -0.00030 -0.00030 2.30498 R23 2.93494 0.00154 0.00000 0.00481 0.00433 2.93927 R24 2.12064 -0.00101 0.00000 0.00088 0.00088 2.12152 R25 2.11657 0.00093 0.00000 -0.00703 -0.00703 2.10954 A1 1.90398 -0.00127 0.00000 0.01196 0.01144 1.91542 A2 1.95665 -0.00103 0.00000 0.02926 0.02525 1.98190 A3 1.87396 0.00225 0.00000 -0.02624 -0.02718 1.84678 A4 1.96426 0.00219 0.00000 0.07421 0.07183 2.03609 A5 1.89715 -0.00157 0.00000 -0.07555 -0.07596 1.82120 A6 1.86447 -0.00056 0.00000 -0.02318 -0.02110 1.84337 A7 1.94488 -0.00001 0.00000 0.01793 0.01767 1.96255 A8 1.93030 -0.00031 0.00000 0.01370 0.01330 1.94360 A9 1.85877 -0.00102 0.00000 -0.01066 -0.01023 1.84853 A10 1.94825 0.00010 0.00000 -0.01278 -0.01265 1.93560 A11 1.82117 -0.00170 0.00000 -0.04066 -0.04061 1.78056 A12 1.95619 0.00288 0.00000 0.03055 0.03020 1.98639 A13 1.80930 -0.00184 0.00000 -0.00100 -0.00129 1.80801 A14 1.96080 -0.00100 0.00000 -0.00906 -0.01030 1.95050 A15 1.91678 0.00458 0.00000 0.01350 0.01327 1.93005 A16 1.99031 0.00043 0.00000 -0.05811 -0.05838 1.93193 A17 1.85342 0.00165 0.00000 0.01809 0.01810 1.87152 A18 1.92695 -0.00332 0.00000 0.03675 0.03707 1.96402 A19 1.90058 0.00035 0.00000 -0.00665 -0.00599 1.89458 A20 1.93796 0.00102 0.00000 -0.03040 -0.03230 1.90567 A21 1.91451 -0.00215 0.00000 0.01232 0.01210 1.92661 A22 1.94836 -0.00118 0.00000 -0.04621 -0.04796 1.90040 A23 1.82052 0.00264 0.00000 0.00839 0.00887 1.82939 A24 2.01014 -0.00232 0.00000 -0.00336 -0.00306 2.00708 A25 2.07805 0.00122 0.00000 0.00369 0.00353 2.08158 A26 2.19444 0.00109 0.00000 -0.00057 -0.00072 2.19372 A27 1.97655 0.00267 0.00000 0.01476 0.01466 1.99120 A28 2.09767 -0.00133 0.00000 -0.00840 -0.00837 2.08930 A29 2.20680 -0.00129 0.00000 -0.00701 -0.00699 2.19982 A30 1.93692 -0.00118 0.00000 -0.00314 -0.00354 1.93338 A31 2.02043 0.00071 0.00000 -0.00129 -0.00111 2.01931 A32 2.32573 0.00048 0.00000 0.00458 0.00475 2.33048 A33 1.91190 0.00068 0.00000 0.00145 0.00056 1.91246 A34 1.93353 0.00036 0.00000 0.00580 0.00503 1.93856 A35 2.01770 -0.00017 0.00000 -0.00141 -0.00111 2.01659 A36 2.33181 -0.00020 0.00000 -0.00471 -0.00441 2.32740 A37 2.00100 -0.00117 0.00000 0.00298 0.00322 2.00422 A38 1.92475 0.00382 0.00000 0.01901 0.01863 1.94337 A39 1.90506 -0.00124 0.00000 -0.00972 -0.00967 1.89538 A40 1.81240 -0.00111 0.00000 -0.00874 -0.00878 1.80361 A41 1.88015 0.00069 0.00000 -0.00627 -0.00629 1.87386 A42 1.93906 -0.00107 0.00000 0.00268 0.00273 1.94179 A43 1.98636 0.00160 0.00000 -0.01006 -0.00975 1.97661 A44 1.88461 -0.00353 0.00000 -0.02602 -0.02626 1.85835 A45 1.91825 0.00108 0.00000 -0.00541 -0.00527 1.91298 A46 1.80937 0.00145 0.00000 0.01071 0.01040 1.81978 A47 1.91402 -0.00082 0.00000 0.01593 0.01567 1.92968 A48 1.94937 0.00018 0.00000 0.01566 0.01538 1.96475 A49 3.81509 -0.00180 0.00000 0.00567 0.00611 3.82120 A50 2.12828 -0.00199 0.00000 0.08293 0.08286 2.21114 D1 -0.63195 -0.00262 0.00000 0.00376 0.00361 -0.62834 D2 -2.80989 -0.00251 0.00000 -0.00286 -0.00313 -2.81302 D3 1.34370 -0.00519 0.00000 -0.04137 -0.04148 1.30222 D4 1.55571 -0.00145 0.00000 0.12946 0.12978 1.68549 D5 -0.62223 -0.00135 0.00000 0.12284 0.12304 -0.49919 D6 -2.75183 -0.00403 0.00000 0.08433 0.08469 -2.66714 D7 -2.68493 -0.00133 0.00000 0.10147 0.10109 -2.58384 D8 1.42031 -0.00122 0.00000 0.09485 0.09435 1.51466 D9 -0.70929 -0.00390 0.00000 0.05634 0.05600 -0.65329 D10 -0.41871 0.00064 0.00000 0.01280 0.01317 -0.40555 D11 -2.57082 0.00121 0.00000 0.09570 0.09579 -2.47503 D12 -2.60195 0.00136 0.00000 -0.08716 -0.08898 -2.69093 D13 1.52913 0.00193 0.00000 -0.00426 -0.00636 1.52277 D14 1.61958 0.00175 0.00000 -0.05411 -0.05300 1.56658 D15 -0.53253 0.00232 0.00000 0.02878 0.02963 -0.50290 D16 0.97427 0.00050 0.00000 -0.02539 -0.02518 0.94909 D17 -2.20097 0.00025 0.00000 -0.03265 -0.03241 -2.23338 D18 -3.14106 0.00016 0.00000 -0.00360 -0.00399 3.13814 D19 -0.03312 -0.00009 0.00000 -0.01086 -0.01122 -0.04434 D20 -1.02482 0.00262 0.00000 0.00111 0.00113 -1.02369 D21 2.08312 0.00237 0.00000 -0.00615 -0.00610 2.07702 D22 1.07397 -0.00015 0.00000 0.00340 0.00306 1.07704 D23 -0.92452 -0.00058 0.00000 0.01234 0.01186 -0.91266 D24 -3.05485 0.00076 0.00000 0.01284 0.01249 -3.04235 D25 3.13308 -0.00141 0.00000 -0.00018 0.00022 3.13330 D26 1.13459 -0.00185 0.00000 0.00876 0.00901 1.14360 D27 -0.99574 -0.00050 0.00000 0.00926 0.00965 -0.98609 D28 -1.03915 -0.00079 0.00000 -0.02453 -0.02481 -1.06396 D29 -3.03764 -0.00123 0.00000 -0.01560 -0.01602 -3.05365 D30 1.11522 0.00011 0.00000 -0.01509 -0.01538 1.09984 D31 1.24735 -0.00041 0.00000 -0.02503 -0.02532 1.22203 D32 -0.88093 0.00158 0.00000 -0.10797 -0.10818 -0.98911 D33 -2.88995 0.00034 0.00000 -0.09883 -0.09841 -2.98836 D34 -2.87889 -0.00165 0.00000 -0.10169 -0.10182 -2.98071 D35 1.27602 0.00033 0.00000 -0.18462 -0.18468 1.09134 D36 -0.73300 -0.00091 0.00000 -0.17548 -0.17491 -0.90791 D37 -0.72703 -0.00330 0.00000 -0.05085 -0.05113 -0.77817 D38 -2.85532 -0.00131 0.00000 -0.13378 -0.13399 -2.98931 D39 1.41885 -0.00255 0.00000 -0.12465 -0.12422 1.29464 D40 -0.97065 -0.00220 0.00000 -0.00518 -0.00485 -0.97551 D41 2.10476 -0.00156 0.00000 -0.01539 -0.01508 2.08967 D42 -3.10815 0.00005 0.00000 0.03993 0.03949 -3.06867 D43 -0.03274 0.00069 0.00000 0.02972 0.02926 -0.00348 D44 1.04910 0.00280 0.00000 0.01690 0.01708 1.06618 D45 -2.15868 0.00343 0.00000 0.00669 0.00685 -2.15183 D46 -0.92717 -0.00010 0.00000 0.02376 0.02397 -0.90320 D47 1.11061 0.00040 0.00000 0.02784 0.02803 1.13864 D48 -3.03775 0.00072 0.00000 0.03706 0.03705 -3.00070 D49 -2.87288 -0.00088 0.00000 0.00971 0.00985 -2.86302 D50 -0.83510 -0.00038 0.00000 0.01380 0.01391 -0.82118 D51 1.29973 -0.00006 0.00000 0.02301 0.02293 1.32266 D52 1.24443 -0.00047 0.00000 0.04709 0.04733 1.29176 D53 -3.00098 0.00003 0.00000 0.05117 0.05139 -2.94958 D54 -0.86615 0.00034 0.00000 0.06039 0.06041 -0.80574 D55 -0.10319 0.00142 0.00000 0.03182 0.03184 -0.07135 D56 3.10952 0.00072 0.00000 0.04278 0.04281 -3.13086 D57 3.07464 0.00169 0.00000 0.03955 0.03952 3.11415 D58 0.00416 0.00100 0.00000 0.05051 0.05049 0.05465 D59 -0.01908 0.00015 0.00000 -0.05970 -0.05950 -0.07858 D60 3.10844 0.00054 0.00000 -0.05066 -0.05057 3.05786 D61 -1.91310 0.00192 0.00000 0.05699 0.05706 -1.85604 D62 0.12957 -0.00062 0.00000 0.02735 0.02718 0.15675 D63 2.21342 -0.00001 0.00000 0.05912 0.05908 2.27250 D64 1.24590 0.00145 0.00000 0.04590 0.04604 1.29194 D65 -2.99462 -0.00109 0.00000 0.01626 0.01616 -2.97845 D66 -0.91077 -0.00048 0.00000 0.04803 0.04807 -0.86270 D67 -0.10741 0.00038 0.00000 0.06866 0.06874 -0.03866 D68 3.05048 0.00107 0.00000 0.08577 0.08582 3.13630 D69 2.28347 0.00237 0.00000 -0.03137 -0.03169 2.25178 D70 0.18232 -0.00093 0.00000 -0.05054 -0.05049 0.13183 D71 -1.87549 0.00052 0.00000 -0.04649 -0.04657 -1.92206 D72 -0.87842 0.00151 0.00000 -0.05261 -0.05281 -0.93122 D73 -2.97956 -0.00179 0.00000 -0.07178 -0.07160 -3.05116 D74 1.24581 -0.00033 0.00000 -0.06773 -0.06768 1.17813 D75 -0.21859 0.00173 0.00000 -0.01375 -0.01362 -0.23221 D76 -2.33125 0.00081 0.00000 0.00472 0.00469 -2.32656 D77 1.89246 0.00085 0.00000 -0.02793 -0.02811 1.86435 D78 1.93334 0.00171 0.00000 -0.00525 -0.00508 1.92826 D79 -0.17932 0.00080 0.00000 0.01322 0.01323 -0.16609 D80 -2.23880 0.00084 0.00000 -0.01943 -0.01956 -2.25836 D81 -2.33327 0.00142 0.00000 -0.01609 -0.01593 -2.34920 D82 1.83725 0.00051 0.00000 0.00238 0.00238 1.83963 D83 -0.22223 0.00055 0.00000 -0.03027 -0.03041 -0.25264 Item Value Threshold Converged? Maximum Force 0.019336 0.000450 NO RMS Force 0.002549 0.000300 NO Maximum Displacement 0.204177 0.001800 NO RMS Displacement 0.042727 0.001200 NO Predicted change in Energy=-5.375008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191587 0.580930 1.225637 2 6 0 1.495945 1.302946 -0.099652 3 6 0 1.536807 -1.273785 -0.415776 4 6 0 1.554090 -0.876999 1.106090 5 1 0 1.572381 1.117859 2.121825 6 1 0 0.065270 0.582314 1.325676 7 1 0 2.526579 -1.156153 1.568297 8 1 0 0.789023 -1.493797 1.651577 9 6 0 2.729994 0.772638 -0.771239 10 6 0 2.735437 -0.554738 -0.983242 11 1 0 1.635116 -2.375643 -0.556789 12 1 0 1.564962 2.405335 0.045405 13 1 0 3.514037 1.471280 -1.078197 14 1 0 3.541764 -1.128585 -1.447304 15 6 0 -1.046968 1.256227 -0.682087 16 8 0 -1.766389 0.146362 -0.221464 17 6 0 -1.011141 -1.016280 -0.416863 18 6 0 0.299934 -0.704123 -1.104776 19 6 0 0.331071 0.850767 -1.129210 20 1 0 0.242221 -1.126426 -2.143377 21 1 0 0.549687 1.259055 -2.144929 22 8 0 -1.639756 2.321566 -0.649032 23 8 0 -1.536173 -2.052968 -0.046205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539588 0.000000 3 C 2.500676 2.596372 0.000000 4 C 1.507069 2.491858 1.572836 0.000000 5 H 1.111958 2.230485 3.487212 2.238640 0.000000 6 H 1.130752 2.144225 2.939928 2.096282 1.786630 7 H 2.217449 3.145064 2.220368 1.112339 2.527453 8 H 2.155917 3.374657 2.209419 1.123977 2.766863 9 C 2.528034 1.501710 2.395391 2.761959 3.135134 10 C 2.924442 2.401679 1.508563 2.421723 3.713721 11 H 3.480673 3.709496 1.115186 2.240015 4.402666 12 H 2.204724 1.114031 3.708019 3.449476 2.443189 13 H 3.390301 2.249129 3.447263 3.758579 3.759664 14 H 3.948466 3.451650 2.259422 3.245607 4.654424 15 C 3.017709 2.609180 3.625986 3.809689 3.839539 16 O 3.321532 3.463430 3.600789 3.719577 4.193113 17 C 3.178191 3.430001 2.560927 2.986503 4.204054 18 C 2.806640 2.543431 1.526136 2.547690 3.917868 19 C 2.521627 1.619069 2.544898 3.078557 3.490189 20 H 3.894434 3.413281 2.163856 3.513155 4.999810 21 H 3.497513 2.253994 3.221747 4.017546 4.389878 22 O 3.815848 3.342458 4.803281 4.848910 4.409579 23 O 3.999459 4.523135 3.191694 3.501487 4.941417 6 7 8 9 10 6 H 0.000000 7 H 3.023107 0.000000 8 H 2.222671 1.772016 0.000000 9 C 3.396179 3.038921 3.843713 0.000000 10 C 3.708609 2.629767 3.407731 1.344211 0.000000 11 H 3.841563 2.607270 2.523967 3.340123 2.169853 12 H 2.685437 3.991003 4.287785 2.165619 3.345170 13 H 4.296843 3.857772 4.865084 1.094096 2.172552 14 H 4.764725 3.182013 4.161013 2.175014 1.093077 15 C 2.392142 4.863543 4.047157 3.808838 4.204388 16 O 2.436939 4.830049 3.567707 4.572957 4.619339 17 C 2.598193 4.059051 2.783354 4.161959 3.817153 18 C 2.759906 3.508219 2.908655 2.863086 2.443105 19 C 2.483784 4.015536 3.665989 2.426742 2.788858 20 H 3.871103 4.358406 3.851705 3.417342 2.808713 21 H 3.568997 4.850709 4.695629 2.622473 3.068691 22 O 3.135535 5.862545 5.074324 4.637761 5.246631 23 O 3.375113 4.462830 2.932860 5.168162 4.622703 11 12 13 14 15 11 H 0.000000 12 H 4.819264 0.000000 13 H 4.312890 2.435946 0.000000 14 H 2.446114 4.315613 2.626082 0.000000 15 C 4.516609 2.944804 4.583221 5.227748 0.000000 16 O 4.247728 4.033866 5.511107 5.595058 1.400550 17 C 2.978276 4.307835 5.206011 4.669407 2.288211 18 C 2.208389 3.548512 3.881178 3.287394 2.415736 19 C 3.526743 2.306271 3.243287 3.785177 1.504430 20 H 2.453153 4.360476 4.311319 3.372166 3.078053 21 H 4.112344 2.672509 3.157583 3.891019 2.165461 22 O 5.726873 3.280163 5.241064 6.276060 1.219606 23 O 3.228295 5.431564 6.244193 5.348178 3.405060 16 17 18 19 20 16 O 0.000000 17 C 1.400113 0.000000 18 C 2.402760 1.513137 0.000000 19 C 2.391554 2.407246 1.555393 0.000000 20 H 3.057492 2.136328 1.122660 2.223898 0.000000 21 H 3.209675 3.255694 2.235701 1.116323 2.405215 22 O 2.220442 3.404449 3.622829 2.505590 4.202803 23 O 2.218281 1.219741 2.512219 3.618173 2.901602 21 22 23 21 H 0.000000 22 O 2.856624 0.000000 23 O 4.441278 4.417089 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817474 -0.429957 1.549216 2 6 0 -0.952935 -1.356769 0.327333 3 6 0 -1.317869 1.124433 -0.344684 4 6 0 -1.363010 0.934827 1.216029 5 1 0 -1.170722 -0.890547 2.497648 6 1 0 0.292216 -0.262123 1.687130 7 1 0 -2.386998 1.135597 1.601304 8 1 0 -0.716326 1.718539 1.696570 9 6 0 -2.209037 -1.096356 -0.453387 10 6 0 -2.378980 0.177439 -0.847684 11 1 0 -1.553623 2.173476 -0.640603 12 1 0 -0.882941 -2.428958 0.621576 13 1 0 -2.876294 -1.931325 -0.687141 14 1 0 -3.228486 0.567359 -1.414357 15 6 0 1.588635 -1.036322 -0.168202 16 8 0 2.129338 0.213702 0.158324 17 6 0 1.238191 1.224244 -0.222439 18 6 0 0.018279 0.645014 -0.905001 19 6 0 0.194663 -0.888545 -0.714382 20 1 0 0.074470 0.929467 -1.989572 21 1 0 0.086130 -1.454459 -1.670488 22 8 0 2.314692 -1.995426 0.032792 23 8 0 1.600945 2.363592 0.018526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2985287 0.8894096 0.6714550 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 474.6957364973 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000762 0.001921 0.008164 Ang= 0.97 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) = -0.145087304538 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9969 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 -0.010714431 0.004672347 -0.014337994 2 6 -0.018977067 -0.009901543 -0.020492464 3 6 0.013723456 0.010848861 0.018625701 4 6 -0.009464163 -0.019460850 -0.012001972 5 1 0.008823255 -0.002911963 -0.002142085 6 1 -0.000231820 0.005805725 0.006353626 7 1 0.005030092 0.004141598 -0.002829549 8 1 -0.000904605 -0.000402991 -0.002044767 9 6 -0.000963194 -0.000588431 0.002531605 10 6 0.000695058 0.000468105 0.003484234 11 1 -0.004530868 -0.000669713 0.002176175 12 1 -0.006689931 -0.000271465 -0.002666192 13 1 0.000275973 -0.000190618 0.000671492 14 1 -0.000680683 0.000181689 -0.001288215 15 6 0.002008663 -0.000139751 0.002781217 16 8 -0.000364342 -0.000738367 -0.001943513 17 6 -0.000232110 -0.000278343 -0.000535175 18 6 -0.002780440 0.002527006 0.000038026 19 6 0.024764384 0.005437230 0.022474031 20 1 0.000240932 0.001468474 -0.001201574 21 1 0.000683668 0.000152896 0.001658706 22 8 0.000145095 0.000037626 0.000254876 23 8 0.000143078 -0.000187522 0.000433811 ------------------------------------------------------------------- Cartesian Forces: Max 0.024764384 RMS 0.007607305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033421357 RMS 0.003668150 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00844 -0.00124 0.00321 0.00986 0.01323 Eigenvalues --- 0.01405 0.01557 0.02251 0.02419 0.02564 Eigenvalues --- 0.03231 0.03421 0.03497 0.03745 0.03825 Eigenvalues --- 0.03974 0.04164 0.04622 0.04802 0.04899 Eigenvalues --- 0.05129 0.05424 0.06038 0.06421 0.06502 Eigenvalues --- 0.06684 0.07485 0.08062 0.08187 0.09382 Eigenvalues --- 0.10340 0.10471 0.10898 0.13671 0.14525 Eigenvalues --- 0.17084 0.17491 0.20717 0.21840 0.22904 Eigenvalues --- 0.24987 0.30318 0.31105 0.31380 0.32339 Eigenvalues --- 0.32596 0.33175 0.37417 0.37740 0.37779 Eigenvalues --- 0.38539 0.39701 0.39982 0.40492 0.41348 Eigenvalues --- 0.41720 0.42458 0.43605 0.47189 0.60423 Eigenvalues --- 0.76435 1.34149 1.35121 Eigenvectors required to have negative eigenvalues: D11 D15 D36 D39 D13 1 0.27820 0.27544 -0.26807 -0.26455 0.25975 D35 D33 D38 D32 D10 1 -0.24030 -0.23969 -0.23678 -0.21192 0.18713 RFO step: Lambda0=4.756074669D-03 Lambda=-1.35441649D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.06677768 RMS(Int)= 0.01096763 Iteration 2 RMS(Cart)= 0.00966255 RMS(Int)= 0.00135803 Iteration 3 RMS(Cart)= 0.00015147 RMS(Int)= 0.00134915 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00134915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90940 -0.00740 0.00000 0.00430 0.00485 2.91425 R2 2.84795 0.00569 0.00000 -0.03215 -0.03122 2.81673 R3 2.10130 -0.00011 0.00000 0.01105 0.01105 2.11234 R4 2.13681 0.00080 0.00000 -0.01349 -0.01349 2.12332 R5 2.83782 -0.00212 0.00000 0.00232 0.00228 2.84010 R6 2.10521 -0.00103 0.00000 0.00184 0.00184 2.10706 R7 3.05960 -0.03342 0.00000 -0.05240 -0.05263 3.00697 R8 2.97223 -0.02153 0.00000 -0.01775 -0.01741 2.95482 R9 2.85077 -0.00255 0.00000 0.00035 0.00015 2.85092 R10 2.10740 -0.00001 0.00000 -0.00102 -0.00102 2.10638 R11 2.88398 -0.00051 0.00000 0.00186 0.00161 2.88559 R12 2.10202 0.00218 0.00000 0.02107 0.02107 2.12308 R13 2.12401 -0.00016 0.00000 -0.00759 -0.00759 2.11642 R14 2.54019 -0.00328 0.00000 0.00503 0.00471 2.54490 R15 2.06754 -0.00011 0.00000 -0.00011 -0.00011 2.06743 R16 2.06562 -0.00005 0.00000 -0.00206 -0.00206 2.06355 R17 2.64666 0.00023 0.00000 -0.00018 -0.00030 2.64635 R18 2.84296 -0.00044 0.00000 0.00520 0.00500 2.84796 R19 2.30472 -0.00003 0.00000 0.00021 0.00021 2.30493 R20 2.64583 -0.00100 0.00000 -0.00066 -0.00054 2.64529 R21 2.85941 -0.00065 0.00000 -0.00405 -0.00385 2.85557 R22 2.30498 0.00023 0.00000 -0.00007 -0.00007 2.30490 R23 2.93927 -0.00096 0.00000 -0.01169 -0.01249 2.92678 R24 2.12152 0.00055 0.00000 0.00183 0.00183 2.12335 R25 2.10954 -0.00132 0.00000 0.00483 0.00483 2.11437 A1 1.91542 0.00101 0.00000 -0.02543 -0.02617 1.88925 A2 1.98190 -0.00078 0.00000 -0.03421 -0.04105 1.94085 A3 1.84678 0.00067 0.00000 0.03675 0.03616 1.88294 A4 2.03609 -0.00264 0.00000 -0.07145 -0.07560 1.96049 A5 1.82120 0.00239 0.00000 0.10161 0.10068 1.92187 A6 1.84337 -0.00007 0.00000 0.02084 0.02374 1.86712 A7 1.96255 -0.00225 0.00000 -0.01049 -0.01048 1.95207 A8 1.94360 0.00200 0.00000 -0.00198 -0.00303 1.94057 A9 1.84853 -0.00102 0.00000 -0.00133 -0.00078 1.84775 A10 1.93560 0.00017 0.00000 0.03569 0.03620 1.97180 A11 1.78056 0.00369 0.00000 0.02120 0.02091 1.80147 A12 1.98639 -0.00271 0.00000 -0.04456 -0.04470 1.94169 A13 1.80801 0.00315 0.00000 -0.02220 -0.02125 1.78676 A14 1.95050 -0.00161 0.00000 -0.00989 -0.01077 1.93972 A15 1.93005 -0.00217 0.00000 0.01810 0.01721 1.94726 A16 1.93193 0.00059 0.00000 0.09437 0.09451 2.02644 A17 1.87152 -0.00189 0.00000 -0.01590 -0.01609 1.85543 A18 1.96402 0.00198 0.00000 -0.05949 -0.05890 1.90512 A19 1.89458 -0.00139 0.00000 0.01830 0.01728 1.91186 A20 1.90567 0.00015 0.00000 0.09020 0.08627 1.99194 A21 1.92661 -0.00161 0.00000 -0.03402 -0.03297 1.89364 A22 1.90040 0.00160 0.00000 0.04944 0.04360 1.94400 A23 1.82939 0.00166 0.00000 -0.00193 0.00029 1.82968 A24 2.00708 0.00028 0.00000 0.00782 0.00733 2.01441 A25 2.08158 -0.00021 0.00000 -0.00361 -0.00350 2.07808 A26 2.19372 -0.00010 0.00000 -0.00327 -0.00316 2.19055 A27 1.99120 -0.00106 0.00000 -0.01808 -0.01864 1.97256 A28 2.08930 0.00031 0.00000 0.01320 0.01348 2.10278 A29 2.19982 0.00083 0.00000 0.00534 0.00561 2.20543 A30 1.93338 0.00093 0.00000 0.00377 -0.00064 1.93274 A31 2.01931 -0.00043 0.00000 -0.00206 0.00014 2.01945 A32 2.33048 -0.00051 0.00000 -0.00172 0.00049 2.33096 A33 1.91246 -0.00018 0.00000 0.00271 -0.00343 1.90903 A34 1.93856 -0.00085 0.00000 -0.00691 -0.01097 1.92758 A35 2.01659 0.00052 0.00000 0.00241 0.00388 2.02046 A36 2.32740 0.00034 0.00000 0.00621 0.00767 2.33507 A37 2.00422 -0.00060 0.00000 -0.00549 -0.00408 2.00014 A38 1.94337 -0.00212 0.00000 0.00678 0.00641 1.94978 A39 1.89538 0.00158 0.00000 0.00553 0.00540 1.90078 A40 1.80361 0.00165 0.00000 0.00554 0.00406 1.80768 A41 1.87386 -0.00021 0.00000 0.00987 0.01002 1.88388 A42 1.94179 -0.00030 0.00000 -0.02358 -0.02316 1.91863 A43 1.97661 -0.00116 0.00000 0.01528 0.01664 1.99325 A44 1.85835 0.00404 0.00000 0.00161 0.00132 1.85966 A45 1.91298 -0.00219 0.00000 0.00862 0.00835 1.92133 A46 1.81978 -0.00155 0.00000 0.00083 -0.00083 1.81894 A47 1.92968 0.00134 0.00000 -0.01607 -0.01586 1.91382 A48 1.96475 -0.00034 0.00000 -0.01019 -0.00981 1.95493 A49 3.82120 -0.00301 0.00000 -0.01572 -0.01569 3.80550 A50 2.21114 -0.00231 0.00000 -0.15409 -0.15354 2.05760 D1 -0.62834 -0.00128 0.00000 0.02800 0.02676 -0.60158 D2 -2.81302 -0.00134 0.00000 -0.00977 -0.01091 -2.82393 D3 1.30222 0.00146 0.00000 0.04737 0.04605 1.34826 D4 1.68549 -0.00474 0.00000 -0.12631 -0.12557 1.55992 D5 -0.49919 -0.00481 0.00000 -0.16409 -0.16323 -0.66242 D6 -2.66714 -0.00201 0.00000 -0.10694 -0.10628 -2.77342 D7 -2.58384 -0.00483 0.00000 -0.09625 -0.09705 -2.68090 D8 1.51466 -0.00489 0.00000 -0.13403 -0.13472 1.37994 D9 -0.65329 -0.00209 0.00000 -0.07688 -0.07777 -0.73105 D10 -0.40555 0.00147 0.00000 -0.06116 -0.05991 -0.46545 D11 -2.47503 0.00026 0.00000 -0.18281 -0.18354 -2.65857 D12 -2.69093 0.00401 0.00000 0.07809 0.07582 -2.61511 D13 1.52277 0.00280 0.00000 -0.04355 -0.04781 1.47496 D14 1.56658 0.00386 0.00000 0.02067 0.02251 1.58909 D15 -0.50290 0.00265 0.00000 -0.10097 -0.10112 -0.60402 D16 0.94909 -0.00061 0.00000 0.03452 0.03482 0.98392 D17 -2.23338 -0.00141 0.00000 0.05789 0.05832 -2.17506 D18 3.13814 0.00046 0.00000 0.05168 0.05121 -3.09383 D19 -0.04434 -0.00033 0.00000 0.07505 0.07471 0.03037 D20 -1.02369 -0.00050 0.00000 0.02888 0.02884 -0.99485 D21 2.07702 -0.00130 0.00000 0.05225 0.05233 2.12935 D22 1.07704 0.00056 0.00000 -0.01395 -0.01508 1.06195 D23 -0.91266 0.00059 0.00000 -0.02378 -0.02359 -0.93625 D24 -3.04235 -0.00019 0.00000 -0.01739 -0.01732 -3.05968 D25 3.13330 -0.00074 0.00000 -0.01691 -0.01790 3.11540 D26 1.14360 -0.00070 0.00000 -0.02674 -0.02640 1.11720 D27 -0.98609 -0.00149 0.00000 -0.02035 -0.02013 -1.00623 D28 -1.06396 0.00044 0.00000 0.01718 0.01564 -1.04832 D29 -3.05365 0.00048 0.00000 0.00736 0.00714 -3.04652 D30 1.09984 -0.00030 0.00000 0.01374 0.01340 1.11324 D31 1.22203 -0.00051 0.00000 0.05798 0.05791 1.27994 D32 -0.98911 0.00180 0.00000 0.21208 0.21145 -0.77766 D33 -2.98836 -0.00022 0.00000 0.20504 0.20546 -2.78289 D34 -2.98071 0.00124 0.00000 0.15192 0.15212 -2.82859 D35 1.09134 0.00355 0.00000 0.30601 0.30565 1.39699 D36 -0.90791 0.00154 0.00000 0.29898 0.29967 -0.60824 D37 -0.77817 0.00097 0.00000 0.08004 0.08031 -0.69786 D38 -2.98931 0.00328 0.00000 0.23414 0.23384 -2.75546 D39 1.29464 0.00126 0.00000 0.22710 0.22786 1.52249 D40 -0.97551 -0.00174 0.00000 0.02417 0.02430 -0.95121 D41 2.08967 -0.00065 0.00000 0.03047 0.03074 2.12041 D42 -3.06867 -0.00195 0.00000 0.00174 0.00140 -3.06727 D43 -0.00348 -0.00085 0.00000 0.00804 0.00784 0.00436 D44 1.06618 -0.00352 0.00000 0.02736 0.02729 1.09347 D45 -2.15183 -0.00243 0.00000 0.03367 0.03373 -2.11810 D46 -0.90320 0.00091 0.00000 -0.06811 -0.06692 -0.97012 D47 1.13864 0.00110 0.00000 -0.05978 -0.05982 1.07882 D48 -3.00070 0.00042 0.00000 -0.08121 -0.08107 -3.08177 D49 -2.86302 -0.00072 0.00000 -0.04240 -0.04160 -2.90463 D50 -0.82118 -0.00053 0.00000 -0.03408 -0.03450 -0.85568 D51 1.32266 -0.00121 0.00000 -0.05550 -0.05576 1.26691 D52 1.29176 -0.00141 0.00000 -0.11236 -0.11133 1.18043 D53 -2.94958 -0.00121 0.00000 -0.10403 -0.10423 -3.05381 D54 -0.80574 -0.00189 0.00000 -0.12546 -0.12548 -0.93122 D55 -0.07135 -0.00233 0.00000 -0.04436 -0.04409 -0.11545 D56 -3.13086 -0.00347 0.00000 -0.05143 -0.05129 3.10103 D57 3.11415 -0.00147 0.00000 -0.06948 -0.06934 3.04482 D58 0.05465 -0.00261 0.00000 -0.07655 -0.07654 -0.02189 D59 -0.07858 0.00032 0.00000 0.18148 0.18162 0.10304 D60 3.05786 -0.00066 0.00000 0.17919 0.17932 -3.04600 D61 -1.85604 -0.00356 0.00000 -0.12417 -0.12373 -1.97977 D62 0.15675 -0.00024 0.00000 -0.11436 -0.11447 0.04227 D63 2.27250 -0.00086 0.00000 -0.13442 -0.13467 2.13783 D64 1.29194 -0.00235 0.00000 -0.12131 -0.12086 1.17108 D65 -2.97845 0.00098 0.00000 -0.11151 -0.11161 -3.09006 D66 -0.86270 0.00035 0.00000 -0.13157 -0.13180 -0.99450 D67 -0.03866 -0.00038 0.00000 -0.17468 -0.17432 -0.21299 D68 3.13630 -0.00072 0.00000 -0.21909 -0.21891 2.91738 D69 2.25178 -0.00146 0.00000 0.10691 0.10595 2.35773 D70 0.13183 0.00037 0.00000 0.09779 0.09753 0.22936 D71 -1.92206 0.00001 0.00000 0.11761 0.11753 -1.80453 D72 -0.93122 -0.00105 0.00000 0.16183 0.16136 -0.76986 D73 -3.05116 0.00077 0.00000 0.15272 0.15294 -2.89823 D74 1.17813 0.00041 0.00000 0.17253 0.17294 1.35106 D75 -0.23221 0.00058 0.00000 0.02744 0.02756 -0.20465 D76 -2.32656 0.00078 0.00000 0.00885 0.00832 -2.31824 D77 1.86435 0.00032 0.00000 0.03314 0.03295 1.89730 D78 1.92826 -0.00027 0.00000 0.02801 0.02875 1.95702 D79 -0.16609 -0.00007 0.00000 0.00943 0.00951 -0.15658 D80 -2.25836 -0.00053 0.00000 0.03372 0.03414 -2.22422 D81 -2.34920 0.00024 0.00000 0.03203 0.03230 -2.31690 D82 1.83963 0.00045 0.00000 0.01344 0.01305 1.85269 D83 -0.25264 -0.00001 0.00000 0.03774 0.03768 -0.21496 Item Value Threshold Converged? Maximum Force 0.033421 0.000450 NO RMS Force 0.003668 0.000300 NO Maximum Displacement 0.379144 0.001800 NO RMS Displacement 0.071354 0.001200 NO Predicted change in Energy=-7.419262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147741 0.567990 1.225170 2 6 0 1.476574 1.282981 -0.101064 3 6 0 1.513524 -1.285640 -0.404577 4 6 0 1.556419 -0.859906 1.099360 5 1 0 1.639659 1.075786 2.090990 6 1 0 0.038565 0.639396 1.389887 7 1 0 2.613787 -0.955519 1.466860 8 1 0 0.965541 -1.563387 1.739899 9 6 0 2.726072 0.739021 -0.734802 10 6 0 2.723416 -0.586422 -0.973131 11 1 0 1.494720 -2.395336 -0.507819 12 1 0 1.503023 2.389525 0.033473 13 1 0 3.541307 1.426808 -0.978236 14 1 0 3.517879 -1.158925 -1.456348 15 6 0 -1.055667 1.253488 -0.698202 16 8 0 -1.831450 0.123385 -0.411633 17 6 0 -1.028213 -1.021004 -0.480243 18 6 0 0.301055 -0.695175 -1.120795 19 6 0 0.334134 0.853254 -1.121920 20 1 0 0.279585 -1.078572 -2.176773 21 1 0 0.551542 1.267276 -2.138387 22 8 0 -1.618201 2.328001 -0.569032 23 8 0 -1.515534 -2.039243 -0.018311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542154 0.000000 3 C 2.495158 2.586754 0.000000 4 C 1.490547 2.457510 1.563623 0.000000 5 H 1.117803 2.207856 3.438036 2.176502 0.000000 6 H 1.123612 2.169103 3.016848 2.153183 1.801522 7 H 2.128093 2.960155 2.195867 1.123488 2.337662 8 H 2.200207 3.428135 2.230741 1.119961 2.746440 9 C 2.522274 1.502918 2.382975 2.699779 3.046113 10 C 2.940739 2.410349 1.508641 2.394138 3.650521 11 H 3.450354 3.700782 1.114647 2.223595 4.338606 12 H 2.205528 1.115006 3.701194 3.420200 2.444986 13 H 3.364777 2.247942 3.434875 3.672227 3.627621 14 H 3.973704 3.459282 2.267095 3.235488 4.594045 15 C 3.004043 2.601862 3.624104 3.810598 3.882776 16 O 3.428174 3.519110 3.629635 3.837658 4.383923 17 C 3.188748 3.424336 2.556596 3.033385 4.257383 18 C 2.795714 2.516903 1.526990 2.555810 3.904322 19 C 2.500433 1.591220 2.545665 3.059900 3.475156 20 H 3.877895 3.364265 2.169369 3.522949 4.970398 21 H 3.486828 2.237547 3.232474 4.002210 4.371304 22 O 3.737277 3.299802 4.784678 4.798385 4.388326 23 O 3.928987 4.471770 3.145204 3.475186 4.909969 6 7 8 9 10 6 H 0.000000 7 H 3.030091 0.000000 8 H 2.415378 1.777856 0.000000 9 C 3.427379 2.780537 3.811128 0.000000 10 C 3.780862 2.470184 3.377147 1.346702 0.000000 11 H 3.864101 2.687888 2.454467 3.375194 2.235705 12 H 2.654703 3.804958 4.338927 2.193230 3.370292 13 H 4.300841 3.537551 4.792087 1.094038 2.173032 14 H 4.841554 3.066578 4.110233 2.179400 1.091985 15 C 2.436097 4.799177 4.238444 3.816748 4.212164 16 O 2.647395 4.944988 3.911196 4.610255 4.643911 17 C 2.718884 4.130335 3.032865 4.154172 3.808743 18 C 2.855435 3.480297 3.062500 2.843698 2.429293 19 C 2.538163 3.894902 3.798532 2.425753 2.793470 20 H 3.966178 4.328937 4.005734 3.371679 2.768261 21 H 3.620235 4.710783 4.819248 2.641531 3.083999 22 O 3.071420 5.730277 5.210546 4.628720 5.244692 23 O 3.401963 4.520119 3.077901 5.120871 4.581600 11 12 13 14 15 11 H 0.000000 12 H 4.815387 0.000000 13 H 4.361031 2.470826 0.000000 14 H 2.553741 4.344043 2.629668 0.000000 15 C 4.455854 2.893583 4.608756 5.226074 0.000000 16 O 4.173322 4.056133 5.557560 5.599203 1.400391 17 C 2.873107 4.278173 5.207715 4.651748 2.285076 18 C 2.165900 3.506057 3.875870 3.267357 2.411756 19 C 3.503915 2.249747 3.261222 3.781130 1.507073 20 H 2.448638 4.290650 4.283952 3.318436 3.067177 21 H 4.118624 2.623306 3.210934 3.892401 2.158111 22 O 5.657202 3.179440 5.253582 6.270989 1.219716 23 O 3.070513 5.359883 6.205369 5.308310 3.393495 16 17 18 19 20 16 O 0.000000 17 C 1.399829 0.000000 18 C 2.391763 1.511101 0.000000 19 C 2.393109 2.404284 1.548783 0.000000 20 H 3.002814 2.142864 1.123629 2.201736 0.000000 21 H 3.157343 3.237482 2.224736 1.118877 2.361871 22 O 2.220491 3.401735 3.623201 2.508421 4.217957 23 O 2.220690 1.219702 2.514355 3.606350 2.967204 21 22 23 21 H 0.000000 22 O 2.880243 0.000000 23 O 4.438535 4.403028 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802902 -0.459787 1.534741 2 6 0 -0.934680 -1.356607 0.287109 3 6 0 -1.311888 1.129353 -0.320354 4 6 0 -1.398894 0.869450 1.219060 5 1 0 -1.277407 -0.936734 2.427406 6 1 0 0.291102 -0.347843 1.765235 7 1 0 -2.482163 0.847315 1.516148 8 1 0 -0.959005 1.718537 1.802036 9 6 0 -2.201204 -1.076258 -0.471893 10 6 0 -2.368711 0.200785 -0.865224 11 1 0 -1.442453 2.211538 -0.553305 12 1 0 -0.814286 -2.433394 0.550311 13 1 0 -2.892497 -1.899567 -0.674863 14 1 0 -3.200342 0.593001 -1.454280 15 6 0 1.603498 -1.018522 -0.174449 16 8 0 2.190522 0.238434 0.016755 17 6 0 1.240828 1.236920 -0.229477 18 6 0 0.018521 0.649804 -0.896326 19 6 0 0.204051 -0.877168 -0.715593 20 1 0 0.059171 0.914041 -1.987687 21 1 0 0.118369 -1.427719 -1.685870 22 8 0 2.301423 -1.977290 0.110807 23 8 0 1.546530 2.360482 0.133603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3110286 0.8884026 0.6734207 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 475.0390596782 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.008452 0.003709 -0.003876 Ang= -1.15 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) = -0.147732454178 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9969 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 -0.004102184 0.018523141 -0.007286008 2 6 -0.020808261 -0.004313121 -0.016328175 3 6 0.003656660 0.008205207 0.013433293 4 6 0.003535136 -0.027772751 -0.004374819 5 1 0.002254914 -0.000306963 -0.001252556 6 1 -0.000268347 0.001137319 0.002949617 7 1 0.001569444 -0.003276774 -0.001515859 8 1 -0.005047955 0.003210594 -0.003795646 9 6 0.000753073 0.001131772 0.001098369 10 6 0.000388569 -0.000075413 0.002053747 11 1 0.004300770 -0.000084163 0.000030621 12 1 -0.001143517 -0.000566208 -0.001502005 13 1 -0.000470243 0.000143238 -0.001109794 14 1 -0.000126009 -0.000173351 -0.000096607 15 6 0.001056854 -0.000079824 0.000519954 16 8 0.000384338 0.001159415 0.003875406 17 6 0.000162521 -0.000708169 0.000502836 18 6 -0.004479875 -0.000143308 -0.001843370 19 6 0.018366342 0.004868337 0.016318063 20 1 -0.000002493 -0.000787136 -0.000133745 21 1 0.000742317 0.000575955 0.001915094 22 8 0.000073553 -0.000339726 -0.000817753 23 8 -0.000795608 -0.000328070 -0.002640662 ------------------------------------------------------------------- Cartesian Forces: Max 0.027772751 RMS 0.006585392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024898922 RMS 0.003030074 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00825 -0.00312 0.00359 0.01056 0.01390 Eigenvalues --- 0.01409 0.01572 0.02239 0.02410 0.02569 Eigenvalues --- 0.03220 0.03403 0.03519 0.03766 0.03904 Eigenvalues --- 0.04016 0.04158 0.04620 0.04787 0.04888 Eigenvalues --- 0.05126 0.05431 0.05978 0.06441 0.06552 Eigenvalues --- 0.06678 0.07482 0.08109 0.08271 0.09505 Eigenvalues --- 0.10365 0.10481 0.10902 0.13664 0.14557 Eigenvalues --- 0.17112 0.17538 0.21734 0.22720 0.24110 Eigenvalues --- 0.25408 0.30297 0.31178 0.31236 0.32429 Eigenvalues --- 0.32925 0.33111 0.37402 0.37740 0.37786 Eigenvalues --- 0.38521 0.39706 0.40009 0.40505 0.41367 Eigenvalues --- 0.41716 0.42519 0.43492 0.47438 0.60391 Eigenvalues --- 0.76434 1.34136 1.35120 Eigenvectors required to have negative eigenvalues: D13 D15 D12 D4 D5 1 0.29541 0.26438 0.26203 -0.23581 -0.23226 D14 D7 D8 D6 D9 1 0.23101 -0.23100 -0.22745 -0.22211 -0.21729 RFO step: Lambda0=2.170528538D-03 Lambda=-1.00052504D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.06235658 RMS(Int)= 0.00471427 Iteration 2 RMS(Cart)= 0.00502888 RMS(Int)= 0.00100761 Iteration 3 RMS(Cart)= 0.00004628 RMS(Int)= 0.00100647 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00100647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91425 -0.00427 0.00000 -0.01210 -0.01250 2.90175 R2 2.81673 0.01769 0.00000 0.14478 0.14447 2.96120 R3 2.11234 -0.00012 0.00000 -0.01472 -0.01472 2.09762 R4 2.12332 0.00077 0.00000 0.00544 0.00544 2.12876 R5 2.84010 0.00104 0.00000 0.01900 0.01949 2.85959 R6 2.10706 -0.00077 0.00000 0.00191 0.00191 2.10897 R7 3.00697 -0.02490 0.00000 -0.12068 -0.12120 2.88577 R8 2.95482 -0.01417 0.00000 -0.09418 -0.09414 2.86068 R9 2.85092 -0.00042 0.00000 0.00438 0.00462 2.85554 R10 2.10638 0.00001 0.00000 0.00310 0.00310 2.10948 R11 2.88559 0.00174 0.00000 0.02237 0.02248 2.90807 R12 2.12308 0.00126 0.00000 -0.00077 -0.00077 2.12231 R13 2.11642 -0.00152 0.00000 -0.01163 -0.01163 2.10479 R14 2.54490 0.00122 0.00000 -0.00623 -0.00528 2.53962 R15 2.06743 -0.00001 0.00000 -0.00060 -0.00060 2.06684 R16 2.06355 0.00004 0.00000 0.00040 0.00040 2.06396 R17 2.64635 0.00058 0.00000 -0.00543 -0.00537 2.64099 R18 2.84796 -0.00043 0.00000 0.00851 0.00803 2.85599 R19 2.30493 -0.00042 0.00000 -0.00020 -0.00020 2.30473 R20 2.64529 0.00055 0.00000 -0.00150 -0.00095 2.64434 R21 2.85557 0.00000 0.00000 -0.00767 -0.00737 2.84819 R22 2.30490 -0.00041 0.00000 -0.00112 -0.00112 2.30379 R23 2.92678 0.00130 0.00000 0.02410 0.02328 2.95006 R24 2.12335 0.00039 0.00000 0.00030 0.00030 2.12365 R25 2.11437 -0.00138 0.00000 0.00207 0.00207 2.11644 A1 1.88925 0.00043 0.00000 -0.00391 -0.00494 1.88430 A2 1.94085 0.00016 0.00000 0.05788 0.05558 1.99643 A3 1.88294 -0.00019 0.00000 -0.01816 -0.02033 1.86260 A4 1.96049 -0.00029 0.00000 0.05498 0.05299 2.01348 A5 1.92187 0.00000 0.00000 -0.08692 -0.08816 1.83371 A6 1.86712 -0.00013 0.00000 -0.00855 -0.00689 1.86022 A7 1.95207 -0.00092 0.00000 -0.00550 -0.00501 1.94706 A8 1.94057 0.00110 0.00000 0.01773 0.01679 1.95736 A9 1.84775 -0.00094 0.00000 -0.01687 -0.01653 1.83122 A10 1.97180 -0.00027 0.00000 -0.04313 -0.04286 1.92895 A11 1.80147 0.00205 0.00000 0.02253 0.02150 1.82297 A12 1.94169 -0.00108 0.00000 0.02781 0.02858 1.97027 A13 1.78676 0.00281 0.00000 0.01962 0.02024 1.80700 A14 1.93972 -0.00208 0.00000 -0.01153 -0.01303 1.92669 A15 1.94726 -0.00121 0.00000 0.02213 0.02244 1.96970 A16 2.02644 -0.00061 0.00000 -0.04692 -0.04613 1.98031 A17 1.85543 -0.00198 0.00000 -0.02475 -0.02591 1.82952 A18 1.90512 0.00289 0.00000 0.04034 0.04023 1.94535 A19 1.91186 -0.00293 0.00000 -0.01870 -0.01833 1.89353 A20 1.99194 -0.00028 0.00000 -0.05899 -0.05988 1.93205 A21 1.89364 -0.00138 0.00000 0.02925 0.02913 1.92278 A22 1.94400 0.00143 0.00000 0.01639 0.01460 1.95860 A23 1.82968 0.00077 0.00000 -0.00986 -0.00958 1.82010 A24 2.01441 0.00023 0.00000 0.00294 0.00288 2.01729 A25 2.07808 -0.00011 0.00000 -0.00362 -0.00363 2.07445 A26 2.19055 -0.00014 0.00000 0.00090 0.00089 2.19144 A27 1.97256 -0.00002 0.00000 0.00517 0.00487 1.97743 A28 2.10278 -0.00036 0.00000 -0.00697 -0.00698 2.09581 A29 2.20543 0.00048 0.00000 0.00366 0.00362 2.20905 A30 1.93274 0.00097 0.00000 0.00471 0.00000 1.93274 A31 2.01945 -0.00034 0.00000 -0.00138 0.00068 2.02014 A32 2.33096 -0.00063 0.00000 -0.00306 -0.00098 2.32998 A33 1.90903 0.00006 0.00000 -0.00571 -0.01100 1.89804 A34 1.92758 -0.00068 0.00000 -0.00872 -0.01180 1.91578 A35 2.02046 0.00046 0.00000 0.00150 0.00281 2.02328 A36 2.33507 0.00022 0.00000 0.00686 0.00815 2.34322 A37 2.00014 -0.00036 0.00000 0.01839 0.01939 2.01954 A38 1.94978 -0.00136 0.00000 -0.01270 -0.01311 1.93667 A39 1.90078 0.00100 0.00000 0.00873 0.00853 1.90931 A40 1.80768 0.00113 0.00000 0.00525 0.00454 1.81222 A41 1.88388 -0.00004 0.00000 0.00046 0.00051 1.88439 A42 1.91863 -0.00039 0.00000 -0.02182 -0.02210 1.89653 A43 1.99325 -0.00163 0.00000 0.02367 0.02585 2.01910 A44 1.85966 0.00439 0.00000 0.03215 0.03179 1.89146 A45 1.92133 -0.00204 0.00000 -0.00638 -0.00667 1.91466 A46 1.81894 -0.00119 0.00000 -0.01394 -0.01652 1.80242 A47 1.91382 0.00146 0.00000 -0.01194 -0.01211 1.90171 A48 1.95493 -0.00090 0.00000 -0.02363 -0.02343 1.93150 A49 3.80550 -0.00431 0.00000 0.01054 0.01080 3.81631 A50 2.05760 0.00063 0.00000 0.06481 0.06562 2.12323 D1 -0.60158 -0.00130 0.00000 -0.01351 -0.01381 -0.61540 D2 -2.82393 -0.00109 0.00000 0.03438 0.03395 -2.78998 D3 1.34826 0.00017 0.00000 0.00119 0.00009 1.34835 D4 1.55992 -0.00126 0.00000 0.09099 0.09181 1.65173 D5 -0.66242 -0.00105 0.00000 0.13888 0.13957 -0.52285 D6 -2.77342 0.00021 0.00000 0.10569 0.10572 -2.66770 D7 -2.68090 -0.00144 0.00000 0.10216 0.10203 -2.57886 D8 1.37994 -0.00123 0.00000 0.15005 0.14980 1.52974 D9 -0.73105 0.00004 0.00000 0.11686 0.11594 -0.61511 D10 -0.46545 0.00187 0.00000 0.02121 0.02160 -0.44385 D11 -2.65857 0.00254 0.00000 0.05917 0.05842 -2.60015 D12 -2.61511 0.00155 0.00000 -0.08582 -0.08632 -2.70143 D13 1.47496 0.00222 0.00000 -0.04787 -0.04950 1.42546 D14 1.58909 0.00190 0.00000 -0.05207 -0.05015 1.53894 D15 -0.60402 0.00257 0.00000 -0.01412 -0.01333 -0.61735 D16 0.98392 -0.00039 0.00000 -0.00365 -0.00345 0.98047 D17 -2.17506 -0.00159 0.00000 0.00942 0.00956 -2.16550 D18 -3.09383 0.00013 0.00000 -0.01908 -0.01848 -3.11232 D19 0.03037 -0.00108 0.00000 -0.00602 -0.00547 0.02490 D20 -0.99485 -0.00001 0.00000 0.00615 0.00639 -0.98846 D21 2.12935 -0.00122 0.00000 0.01921 0.01940 2.14875 D22 1.06195 0.00007 0.00000 -0.03558 -0.03679 1.02516 D23 -0.93625 -0.00038 0.00000 -0.05141 -0.05183 -0.98808 D24 -3.05968 -0.00081 0.00000 -0.03885 -0.03898 -3.09865 D25 3.11540 -0.00043 0.00000 -0.03872 -0.03992 3.07548 D26 1.11720 -0.00088 0.00000 -0.05454 -0.05496 1.06224 D27 -1.00623 -0.00131 0.00000 -0.04199 -0.04211 -1.04834 D28 -1.04832 -0.00007 0.00000 -0.06224 -0.06302 -1.11134 D29 -3.04652 -0.00052 0.00000 -0.07806 -0.07806 -3.12458 D30 1.11324 -0.00095 0.00000 -0.06551 -0.06521 1.04803 D31 1.27994 -0.00139 0.00000 -0.01492 -0.01429 1.26565 D32 -0.77766 -0.00201 0.00000 -0.07973 -0.07991 -0.85757 D33 -2.78289 -0.00292 0.00000 -0.09402 -0.09436 -2.87725 D34 -2.82859 -0.00148 0.00000 -0.06507 -0.06380 -2.89239 D35 1.39699 -0.00211 0.00000 -0.12988 -0.12942 1.26757 D36 -0.60824 -0.00302 0.00000 -0.14417 -0.14387 -0.75211 D37 -0.69786 -0.00010 0.00000 -0.00581 -0.00469 -0.70255 D38 -2.75546 -0.00072 0.00000 -0.07062 -0.07031 -2.82577 D39 1.52249 -0.00163 0.00000 -0.08490 -0.08476 1.43773 D40 -0.95121 -0.00299 0.00000 -0.02719 -0.02732 -0.97853 D41 2.12041 -0.00152 0.00000 -0.00004 -0.00005 2.12036 D42 -3.06727 -0.00205 0.00000 -0.00072 -0.00008 -3.06735 D43 0.00436 -0.00058 0.00000 0.02644 0.02719 0.03155 D44 1.09347 -0.00388 0.00000 -0.00368 -0.00401 1.08945 D45 -2.11810 -0.00241 0.00000 0.02348 0.02326 -2.09484 D46 -0.97012 0.00168 0.00000 -0.04301 -0.04183 -1.01195 D47 1.07882 0.00193 0.00000 -0.03276 -0.03223 1.04659 D48 -3.08177 0.00123 0.00000 -0.06247 -0.06252 3.13890 D49 -2.90463 0.00000 0.00000 -0.06302 -0.06170 -2.96633 D50 -0.85568 0.00025 0.00000 -0.05277 -0.05210 -0.90778 D51 1.26691 -0.00045 0.00000 -0.08248 -0.08239 1.18452 D52 1.18043 0.00025 0.00000 -0.01449 -0.01266 1.16777 D53 -3.05381 0.00049 0.00000 -0.00424 -0.00305 -3.05687 D54 -0.93122 -0.00020 0.00000 -0.03395 -0.03334 -0.96456 D55 -0.11545 -0.00132 0.00000 -0.00299 -0.00245 -0.11790 D56 3.10103 -0.00285 0.00000 -0.03156 -0.03133 3.06970 D57 3.04482 -0.00002 0.00000 -0.01697 -0.01641 3.02841 D58 -0.02189 -0.00156 0.00000 -0.04554 -0.04529 -0.06718 D59 0.10304 -0.00146 0.00000 0.18015 0.18067 0.28371 D60 -3.04600 -0.00204 0.00000 0.21120 0.21185 -2.83415 D61 -1.97977 -0.00299 0.00000 -0.18480 -0.18399 -2.16376 D62 0.04227 0.00074 0.00000 -0.14292 -0.14279 -0.10051 D63 2.13783 -0.00025 0.00000 -0.18441 -0.18453 1.95330 D64 1.17108 -0.00228 0.00000 -0.22342 -0.22272 0.94836 D65 -3.09006 0.00146 0.00000 -0.18154 -0.18152 3.01161 D66 -0.99450 0.00047 0.00000 -0.22303 -0.22326 -1.21777 D67 -0.21299 0.00167 0.00000 -0.14285 -0.14194 -0.35493 D68 2.91738 0.00145 0.00000 -0.17026 -0.16986 2.74753 D69 2.35773 -0.00211 0.00000 0.04829 0.04714 2.40486 D70 0.22936 -0.00101 0.00000 0.04992 0.04905 0.27842 D71 -1.80453 -0.00110 0.00000 0.07198 0.07175 -1.73278 D72 -0.76986 -0.00184 0.00000 0.08258 0.08229 -0.68757 D73 -2.89823 -0.00074 0.00000 0.08420 0.08421 -2.81402 D74 1.35106 -0.00082 0.00000 0.10626 0.10690 1.45797 D75 -0.20465 0.00018 0.00000 0.07045 0.07121 -0.13344 D76 -2.31824 0.00056 0.00000 0.03501 0.03454 -2.28371 D77 1.89730 -0.00002 0.00000 0.06956 0.06938 1.96667 D78 1.95702 -0.00028 0.00000 0.08903 0.09024 2.04726 D79 -0.15658 0.00010 0.00000 0.05359 0.05357 -0.10301 D80 -2.22422 -0.00048 0.00000 0.08814 0.08841 -2.13581 D81 -2.31690 0.00009 0.00000 0.08273 0.08355 -2.23335 D82 1.85269 0.00047 0.00000 0.04729 0.04688 1.89957 D83 -0.21496 -0.00011 0.00000 0.08184 0.08172 -0.13324 Item Value Threshold Converged? Maximum Force 0.024899 0.000450 NO RMS Force 0.003030 0.000300 NO Maximum Displacement 0.478787 0.001800 NO RMS Displacement 0.063560 0.001200 NO Predicted change in Energy=-6.600254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159708 0.630923 1.201116 2 6 0 1.473753 1.302347 -0.143667 3 6 0 1.519976 -1.288346 -0.360423 4 6 0 1.570574 -0.877575 1.095706 5 1 0 1.555641 1.170830 2.086478 6 1 0 0.038041 0.622291 1.304906 7 1 0 2.601607 -1.043076 1.509093 8 1 0 0.913416 -1.510167 1.734873 9 6 0 2.725599 0.729793 -0.772103 10 6 0 2.722419 -0.600355 -0.963900 11 1 0 1.551655 -2.400407 -0.452169 12 1 0 1.554510 2.411608 -0.051408 13 1 0 3.542500 1.408251 -1.034011 14 1 0 3.499390 -1.188552 -1.457092 15 6 0 -1.051215 1.232550 -0.629888 16 8 0 -1.859839 0.095744 -0.546565 17 6 0 -1.041028 -1.038970 -0.537447 18 6 0 0.311648 -0.696025 -1.106923 19 6 0 0.345421 0.864384 -1.074817 20 1 0 0.332551 -1.034208 -2.178413 21 1 0 0.521075 1.277151 -2.101024 22 8 0 -1.582227 2.284568 -0.315669 23 8 0 -1.529697 -2.044979 -0.052287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535538 0.000000 3 C 2.500358 2.600156 0.000000 4 C 1.567000 2.509479 1.513805 0.000000 5 H 1.110013 2.235521 3.469315 2.275482 0.000000 6 H 1.126492 2.149910 2.935981 2.154535 1.793003 7 H 2.230739 3.082966 2.173746 1.123080 2.515711 8 H 2.220321 3.428284 2.192575 1.113806 2.779178 9 C 2.520988 1.513231 2.386607 2.721475 3.120065 10 C 2.940307 2.419137 1.511088 2.376042 3.715276 11 H 3.475044 3.716400 1.116288 2.171472 4.381607 12 H 2.212583 1.116016 3.712996 3.483511 2.471859 13 H 3.358233 2.254693 3.437435 3.694481 3.706944 14 H 3.981290 3.468842 2.265110 3.214626 4.679929 15 C 2.933038 2.572304 3.610893 3.782074 3.765389 16 O 3.529655 3.568060 3.656979 3.925829 4.444573 17 C 3.264105 3.458460 2.579198 3.084429 4.302428 18 C 2.794108 2.504365 1.538884 2.543508 3.902625 19 C 2.428464 1.527084 2.554249 3.040821 3.398872 20 H 3.857210 3.301821 2.186242 3.503868 4.954538 21 H 3.424849 2.177034 3.257188 3.995420 4.314720 22 O 3.543076 3.214554 4.731953 4.683085 4.105720 23 O 3.995544 4.498184 3.157205 3.506052 4.943183 6 7 8 9 10 6 H 0.000000 7 H 3.063823 0.000000 8 H 2.344895 1.766109 0.000000 9 C 3.398307 2.891763 3.819210 0.000000 10 C 3.721321 2.515212 3.373964 1.343909 0.000000 11 H 3.809861 2.606011 2.446023 3.358371 2.207429 12 H 2.709413 3.932736 4.356848 2.172407 3.356869 13 H 4.285966 3.655360 4.805827 1.093722 2.170702 14 H 4.784216 3.102488 4.120600 2.178993 1.092199 15 C 2.302678 4.805916 4.119996 3.812782 4.208493 16 O 2.703173 5.042533 3.933809 4.634557 4.653580 17 C 2.705262 4.178173 3.034026 4.167860 3.812843 18 C 2.762198 3.493980 3.016747 2.823512 2.416904 19 C 2.411674 3.924968 3.722294 2.403122 2.794259 20 H 3.868364 4.329711 3.984690 3.288782 2.715647 21 H 3.501789 4.769173 4.757855 2.631645 3.108696 22 O 2.831024 5.648667 4.983269 4.602501 5.222352 23 O 3.378477 4.528730 3.073884 5.130793 4.582408 11 12 13 14 15 11 H 0.000000 12 H 4.828675 0.000000 13 H 4.336805 2.433996 0.000000 14 H 2.504423 4.326622 2.631395 0.000000 15 C 4.472683 2.917982 4.614803 5.220537 0.000000 16 O 4.228235 4.155260 5.580819 5.585679 1.397549 17 C 2.929639 4.345058 5.219597 4.635031 2.273423 18 C 2.207088 3.509444 3.856384 3.244518 2.409224 19 C 3.535753 2.214309 3.243266 3.782618 1.511324 20 H 2.516472 4.229773 4.192736 3.251614 3.074237 21 H 4.159958 2.560450 3.206979 3.919783 2.153677 22 O 5.638159 3.150412 5.248502 6.260051 1.219610 23 O 3.127454 5.419732 6.214158 5.291376 3.362256 16 17 18 19 20 16 O 0.000000 17 C 1.399325 0.000000 18 C 2.378288 1.507198 0.000000 19 C 2.394374 2.415318 1.561105 0.000000 20 H 2.957413 2.139979 1.123786 2.196074 0.000000 21 H 3.079093 3.201461 2.219351 1.119970 2.320326 22 O 2.218407 3.374609 3.618947 2.511783 4.260336 23 O 2.221711 1.219111 2.514455 3.609159 3.001673 21 22 23 21 H 0.000000 22 O 2.937050 0.000000 23 O 4.409029 4.337869 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795993 -0.594388 1.490514 2 6 0 -0.959320 -1.370728 0.175790 3 6 0 -1.289473 1.180914 -0.199624 4 6 0 -1.370232 0.847558 1.274810 5 1 0 -1.174223 -1.127545 2.387629 6 1 0 0.310231 -0.448806 1.645625 7 1 0 -2.433944 0.913633 1.629015 8 1 0 -0.824550 1.586850 1.904288 9 6 0 -2.233137 -0.984029 -0.543737 10 6 0 -2.371668 0.324802 -0.815508 11 1 0 -1.443005 2.274896 -0.360030 12 1 0 -0.917675 -2.475070 0.331310 13 1 0 -2.952124 -1.766806 -0.801704 14 1 0 -3.183377 0.790032 -1.379058 15 6 0 1.563431 -1.032562 -0.195854 16 8 0 2.231368 0.193949 -0.144136 17 6 0 1.289022 1.223768 -0.241941 18 6 0 0.016581 0.694083 -0.851837 19 6 0 0.159552 -0.855420 -0.726744 20 1 0 0.014234 0.968192 -1.941678 21 1 0 0.087028 -1.341591 -1.733079 22 8 0 2.193625 -1.996336 0.205947 23 8 0 1.633110 2.305166 0.203497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3184471 0.8907079 0.6747106 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 475.4471692981 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 -0.019570 -0.003801 0.013523 Ang= -2.76 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) = -0.143775907489 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9970 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 0.001867204 -0.028246697 -0.006201005 2 6 0.008302843 -0.002581576 0.003624781 3 6 0.002495391 0.003625877 -0.013743957 4 6 -0.007898526 0.025505482 0.022767626 5 1 0.007848124 -0.003458399 -0.002244945 6 1 0.000522512 0.002800552 0.007664363 7 1 -0.000180897 0.003504492 -0.002642377 8 1 -0.006729704 0.000505309 -0.000691679 9 6 0.000353756 0.002644091 0.003823983 10 6 0.001971789 0.000748038 -0.000629857 11 1 -0.001122849 -0.000561127 -0.002762123 12 1 -0.003287807 0.000661023 0.000651918 13 1 -0.000801518 0.000417315 -0.001574624 14 1 0.000594371 0.000054228 0.000861656 15 6 0.001673409 0.004666659 -0.001064952 16 8 -0.003308051 0.000620779 0.008302890 17 6 0.002906053 -0.001820755 0.001448325 18 6 0.002768234 -0.001702386 -0.000178761 19 6 -0.005569824 -0.005114877 -0.009477832 20 1 0.000695213 -0.002556872 0.000959484 21 1 -0.000970710 0.000937958 -0.001023865 22 8 -0.000797514 0.000823369 -0.003505329 23 8 -0.001331496 -0.001472483 -0.004363720 ------------------------------------------------------------------- Cartesian Forces: Max 0.028246697 RMS 0.006544799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027357894 RMS 0.003141284 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00703 0.00103 0.00603 0.01081 0.01400 Eigenvalues --- 0.01414 0.01776 0.02243 0.02437 0.02568 Eigenvalues --- 0.03224 0.03402 0.03511 0.03757 0.03897 Eigenvalues --- 0.04038 0.04219 0.04618 0.04793 0.04886 Eigenvalues --- 0.05142 0.05421 0.06042 0.06457 0.06647 Eigenvalues --- 0.06710 0.07500 0.08113 0.08305 0.09514 Eigenvalues --- 0.10372 0.10491 0.10904 0.13661 0.14554 Eigenvalues --- 0.17129 0.17546 0.21732 0.22741 0.24879 Eigenvalues --- 0.26903 0.30010 0.31021 0.31521 0.32457 Eigenvalues --- 0.32848 0.33325 0.37406 0.37742 0.37788 Eigenvalues --- 0.38515 0.39703 0.39996 0.40521 0.41381 Eigenvalues --- 0.41715 0.42571 0.43176 0.47472 0.60399 Eigenvalues --- 0.76485 1.34105 1.35121 Eigenvectors required to have negative eigenvalues: D13 D15 D11 D12 D14 1 0.31273 0.28595 0.24767 0.24720 0.22043 D4 D7 D6 D39 D5 1 -0.21093 -0.20067 -0.19393 -0.19067 -0.18941 RFO step: Lambda0=4.106984450D-03 Lambda=-1.03691800D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.05785975 RMS(Int)= 0.00364276 Iteration 2 RMS(Cart)= 0.00397326 RMS(Int)= 0.00076339 Iteration 3 RMS(Cart)= 0.00001142 RMS(Int)= 0.00076331 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90175 0.00437 0.00000 0.01490 0.01563 2.91738 R2 2.96120 -0.02736 0.00000 -0.08837 -0.08769 2.87351 R3 2.09762 -0.00067 0.00000 0.00589 0.00589 2.10351 R4 2.12876 0.00016 0.00000 0.00391 0.00391 2.13268 R5 2.85959 -0.00294 0.00000 -0.01003 -0.00979 2.84980 R6 2.10897 0.00047 0.00000 0.00027 0.00027 2.10923 R7 2.88577 0.00957 0.00000 0.00255 0.00292 2.88869 R8 2.86068 0.01549 0.00000 0.13863 0.13767 2.99834 R9 2.85554 0.00083 0.00000 0.00035 0.00087 2.85641 R10 2.10948 0.00075 0.00000 -0.00067 -0.00067 2.10881 R11 2.90807 -0.00334 0.00000 -0.00295 -0.00413 2.90394 R12 2.12231 -0.00166 0.00000 -0.00459 -0.00459 2.11772 R13 2.10479 0.00329 0.00000 -0.00744 -0.00744 2.09735 R14 2.53962 -0.00222 0.00000 0.00279 0.00378 2.54340 R15 2.06684 0.00004 0.00000 0.00057 0.00057 2.06740 R16 2.06396 0.00000 0.00000 -0.00037 -0.00037 2.06358 R17 2.64099 0.00326 0.00000 0.00376 0.00351 2.64449 R18 2.85599 0.00073 0.00000 0.00025 0.00061 2.85660 R19 2.30473 0.00015 0.00000 -0.00007 -0.00007 2.30466 R20 2.64434 0.00422 0.00000 0.00547 0.00492 2.64926 R21 2.84819 0.00091 0.00000 0.00297 0.00285 2.85104 R22 2.30379 0.00001 0.00000 0.00009 0.00009 2.30388 R23 2.95006 -0.00155 0.00000 -0.00368 -0.00439 2.94567 R24 2.12365 -0.00013 0.00000 0.00028 0.00028 2.12393 R25 2.11644 0.00113 0.00000 -0.00115 -0.00115 2.11529 A1 1.88430 0.00350 0.00000 0.03149 0.02965 1.91396 A2 1.99643 -0.00125 0.00000 -0.00825 -0.00697 1.98946 A3 1.86260 0.00215 0.00000 0.00108 0.00048 1.86309 A4 2.01348 -0.00350 0.00000 -0.02176 -0.02218 1.99130 A5 1.83371 -0.00052 0.00000 0.01337 0.01471 1.84842 A6 1.86022 -0.00001 0.00000 -0.01390 -0.01413 1.84609 A7 1.94706 -0.00137 0.00000 0.01085 0.00945 1.95651 A8 1.95736 0.00008 0.00000 -0.00453 -0.00432 1.95304 A9 1.83122 0.00177 0.00000 -0.00557 -0.00441 1.82681 A10 1.92895 -0.00047 0.00000 0.00556 0.00634 1.93529 A11 1.82297 0.00083 0.00000 -0.00434 -0.00433 1.81864 A12 1.97027 -0.00074 0.00000 -0.00227 -0.00316 1.96711 A13 1.80700 -0.00149 0.00000 -0.03727 -0.03809 1.76890 A14 1.92669 0.00267 0.00000 0.02524 0.02615 1.95284 A15 1.96970 -0.00084 0.00000 0.02121 0.02054 1.99025 A16 1.98031 -0.00060 0.00000 -0.00118 -0.00066 1.97965 A17 1.82952 0.00289 0.00000 0.01406 0.01481 1.84433 A18 1.94535 -0.00259 0.00000 -0.02301 -0.02353 1.92182 A19 1.89353 0.00121 0.00000 -0.05361 -0.05464 1.83889 A20 1.93205 -0.00181 0.00000 0.03708 0.03842 1.97048 A21 1.92278 -0.00124 0.00000 -0.10286 -0.10182 1.82095 A22 1.95860 0.00159 0.00000 0.06263 0.06416 2.02276 A23 1.82010 0.00204 0.00000 0.03566 0.03756 1.85767 A24 2.01729 -0.00025 0.00000 -0.00298 -0.00378 2.01350 A25 2.07445 -0.00009 0.00000 0.00143 0.00182 2.07627 A26 2.19144 0.00033 0.00000 0.00150 0.00187 2.19331 A27 1.97743 -0.00174 0.00000 -0.00554 -0.00603 1.97140 A28 2.09581 0.00116 0.00000 0.00351 0.00378 2.09959 A29 2.20905 0.00058 0.00000 0.00173 0.00193 2.21098 A30 1.93274 -0.00082 0.00000 0.00712 0.00553 1.93827 A31 2.02014 0.00075 0.00000 -0.00300 -0.00221 2.01793 A32 2.32998 0.00006 0.00000 -0.00412 -0.00333 2.32666 A33 1.89804 -0.00109 0.00000 0.01328 0.00959 1.90762 A34 1.91578 0.00058 0.00000 0.01566 0.01331 1.92909 A35 2.02328 -0.00001 0.00000 -0.00648 -0.00551 2.01776 A36 2.34322 -0.00055 0.00000 -0.00796 -0.00699 2.33623 A37 2.01954 -0.00029 0.00000 -0.00470 -0.00438 2.01516 A38 1.93667 -0.00003 0.00000 0.00206 0.00169 1.93836 A39 1.90931 0.00002 0.00000 -0.02209 -0.02189 1.88742 A40 1.81222 -0.00017 0.00000 0.00322 0.00255 1.81476 A41 1.88439 -0.00021 0.00000 0.00310 0.00285 1.88723 A42 1.89653 0.00073 0.00000 0.02191 0.02240 1.91893 A43 2.01910 -0.00016 0.00000 -0.02984 -0.02932 1.98977 A44 1.89146 -0.00325 0.00000 -0.01276 -0.01271 1.87875 A45 1.91466 0.00200 0.00000 0.01175 0.01158 1.92624 A46 1.80242 0.00220 0.00000 0.00863 0.00720 1.80962 A47 1.90171 -0.00156 0.00000 0.00657 0.00652 1.90822 A48 1.93150 0.00078 0.00000 0.01681 0.01729 1.94880 A49 3.81631 -0.00004 0.00000 -0.15647 -0.15647 3.65984 A50 2.12323 -0.00231 0.00000 -0.06784 -0.06804 2.05519 D1 -0.61540 -0.00178 0.00000 0.07996 0.08169 -0.53370 D2 -2.78998 -0.00017 0.00000 0.06774 0.06931 -2.72067 D3 1.34835 -0.00047 0.00000 0.07680 0.07851 1.42686 D4 1.65173 -0.00451 0.00000 0.07091 0.07139 1.72312 D5 -0.52285 -0.00291 0.00000 0.05868 0.05901 -0.46384 D6 -2.66770 -0.00321 0.00000 0.06775 0.06820 -2.59950 D7 -2.57886 -0.00381 0.00000 0.04964 0.05033 -2.52854 D8 1.52974 -0.00220 0.00000 0.03742 0.03794 1.56768 D9 -0.61511 -0.00250 0.00000 0.04649 0.04714 -0.56797 D10 -0.44385 0.00211 0.00000 -0.09138 -0.09035 -0.53421 D11 -2.60015 0.00049 0.00000 -0.15777 -0.15802 -2.75817 D12 -2.70143 0.00357 0.00000 -0.09017 -0.08859 -2.79002 D13 1.42546 0.00194 0.00000 -0.15656 -0.15626 1.26920 D14 1.53894 0.00584 0.00000 -0.07013 -0.06891 1.47003 D15 -0.61735 0.00422 0.00000 -0.13652 -0.13658 -0.75393 D16 0.98047 0.00053 0.00000 -0.03746 -0.03697 0.94350 D17 -2.16550 0.00101 0.00000 -0.04793 -0.04733 -2.21283 D18 -3.11232 -0.00074 0.00000 -0.03114 -0.03068 3.14019 D19 0.02490 -0.00025 0.00000 -0.04162 -0.04105 -0.01615 D20 -0.98846 -0.00136 0.00000 -0.03348 -0.03369 -1.02215 D21 2.14875 -0.00088 0.00000 -0.04396 -0.04405 2.10470 D22 1.02516 0.00202 0.00000 0.00476 0.00550 1.03066 D23 -0.98808 0.00159 0.00000 0.02046 0.02176 -0.96632 D24 -3.09865 0.00144 0.00000 0.00074 0.00155 -3.09710 D25 3.07548 0.00161 0.00000 0.01265 0.01232 3.08780 D26 1.06224 0.00118 0.00000 0.02834 0.02858 1.09082 D27 -1.04834 0.00103 0.00000 0.00862 0.00837 -1.03996 D28 -1.11134 0.00118 0.00000 0.01539 0.01554 -1.09580 D29 -3.12458 0.00075 0.00000 0.03109 0.03181 -3.09278 D30 1.04803 0.00060 0.00000 0.01137 0.01159 1.05962 D31 1.26565 -0.00023 0.00000 0.07654 0.07560 1.34126 D32 -0.85757 0.00208 0.00000 0.14438 0.14364 -0.71393 D33 -2.87725 -0.00062 0.00000 0.12722 0.12723 -2.75002 D34 -2.89239 -0.00044 0.00000 0.06625 0.06536 -2.82703 D35 1.26757 0.00187 0.00000 0.13409 0.13340 1.40097 D36 -0.75211 -0.00084 0.00000 0.11693 0.11699 -0.63512 D37 -0.70255 -0.00241 0.00000 0.07160 0.07108 -0.63146 D38 -2.82577 -0.00010 0.00000 0.13944 0.13912 -2.68665 D39 1.43773 -0.00281 0.00000 0.12228 0.12271 1.56045 D40 -0.97853 0.00165 0.00000 -0.03712 -0.03615 -1.01468 D41 2.12036 0.00146 0.00000 -0.04403 -0.04296 2.07740 D42 -3.06735 -0.00031 0.00000 -0.04330 -0.04333 -3.11068 D43 0.03155 -0.00050 0.00000 -0.05022 -0.05015 -0.01860 D44 1.08945 0.00128 0.00000 -0.02368 -0.02384 1.06562 D45 -2.09484 0.00109 0.00000 -0.03060 -0.03065 -2.12549 D46 -1.01195 -0.00066 0.00000 -0.01085 -0.01094 -1.02289 D47 1.04659 -0.00110 0.00000 -0.00834 -0.00938 1.03722 D48 3.13890 -0.00020 0.00000 0.00589 0.00529 -3.13900 D49 -2.96633 -0.00015 0.00000 0.01546 0.01622 -2.95011 D50 -0.90778 -0.00059 0.00000 0.01796 0.01778 -0.89000 D51 1.18452 0.00032 0.00000 0.03220 0.03245 1.21697 D52 1.16777 0.00020 0.00000 0.02104 0.02114 1.18891 D53 -3.05687 -0.00023 0.00000 0.02355 0.02270 -3.03417 D54 -0.96456 0.00067 0.00000 0.03778 0.03737 -0.92720 D55 -0.11790 0.00189 0.00000 0.03031 0.03099 -0.08691 D56 3.06970 0.00208 0.00000 0.03773 0.03829 3.10800 D57 3.02841 0.00136 0.00000 0.04159 0.04215 3.07056 D58 -0.06718 0.00156 0.00000 0.04901 0.04946 -0.01772 D59 0.28371 -0.00198 0.00000 -0.12584 -0.12563 0.15808 D60 -2.83415 -0.00164 0.00000 -0.12566 -0.12542 -2.95958 D61 -2.16376 0.00331 0.00000 0.09304 0.09324 -2.07053 D62 -0.10051 0.00071 0.00000 0.06748 0.06747 -0.03304 D63 1.95330 0.00203 0.00000 0.09412 0.09422 2.04751 D64 0.94836 0.00289 0.00000 0.09288 0.09305 1.04141 D65 3.01161 0.00029 0.00000 0.06733 0.06728 3.07889 D66 -1.21777 0.00162 0.00000 0.09397 0.09402 -1.12374 D67 -0.35493 0.00202 0.00000 0.13175 0.13194 -0.22299 D68 2.74753 0.00231 0.00000 0.15786 0.15789 2.90542 D69 2.40486 -0.00163 0.00000 -0.08291 -0.08368 2.32118 D70 0.27842 -0.00131 0.00000 -0.08505 -0.08505 0.19336 D71 -1.73278 -0.00197 0.00000 -0.11273 -0.11302 -1.84580 D72 -0.68757 -0.00202 0.00000 -0.11594 -0.11635 -0.80392 D73 -2.81402 -0.00169 0.00000 -0.11808 -0.11772 -2.93173 D74 1.45797 -0.00236 0.00000 -0.14576 -0.14568 1.31228 D75 -0.13344 0.00017 0.00000 -0.02342 -0.02312 -0.15657 D76 -2.28371 0.00077 0.00000 0.01299 0.01321 -2.27050 D77 1.96667 0.00105 0.00000 -0.00686 -0.00649 1.96018 D78 2.04726 -0.00030 0.00000 -0.02589 -0.02584 2.02142 D79 -0.10301 0.00030 0.00000 0.01052 0.01049 -0.09251 D80 -2.13581 0.00058 0.00000 -0.00933 -0.00921 -2.14502 D81 -2.23335 -0.00031 0.00000 -0.01145 -0.01148 -2.24483 D82 1.89957 0.00029 0.00000 0.02496 0.02485 1.92442 D83 -0.13324 0.00057 0.00000 0.00511 0.00515 -0.12808 Item Value Threshold Converged? Maximum Force 0.027358 0.000450 NO RMS Force 0.003141 0.000300 NO Maximum Displacement 0.282816 0.001800 NO RMS Displacement 0.057605 0.001200 NO Predicted change in Energy=-3.674431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122376 0.583976 1.193909 2 6 0 1.468365 1.282142 -0.138835 3 6 0 1.501111 -1.291605 -0.370260 4 6 0 1.597467 -0.859930 1.153500 5 1 0 1.450678 1.145253 2.097371 6 1 0 -0.003631 0.537537 1.253956 7 1 0 2.688062 -0.943963 1.397214 8 1 0 1.063076 -1.510806 1.876410 9 6 0 2.718790 0.719209 -0.766331 10 6 0 2.722107 -0.614225 -0.949140 11 1 0 1.510734 -2.401078 -0.489773 12 1 0 1.546136 2.389326 -0.020908 13 1 0 3.526024 1.403224 -1.044508 14 1 0 3.514102 -1.207318 -1.411147 15 6 0 -1.033479 1.263435 -0.631138 16 8 0 -1.840883 0.136692 -0.439078 17 6 0 -1.054042 -1.019405 -0.537696 18 6 0 0.299829 -0.690173 -1.116342 19 6 0 0.349817 0.867658 -1.094746 20 1 0 0.326016 -1.059966 -2.177377 21 1 0 0.533379 1.289282 -2.115291 22 8 0 -1.555068 2.335739 -0.375270 23 8 0 -1.575487 -2.047223 -0.140154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543811 0.000000 3 C 2.471410 2.584338 0.000000 4 C 1.520595 2.505049 1.586655 0.000000 5 H 1.113130 2.240462 3.468433 2.221081 0.000000 6 H 1.128563 2.158953 2.871948 2.127563 1.787647 7 H 2.197112 2.966926 2.157237 1.120649 2.527086 8 H 2.203959 3.467857 2.299445 1.109871 2.693272 9 C 2.531673 1.508048 2.383902 2.727049 3.160762 10 C 2.930441 2.413436 1.511548 2.397141 3.740793 11 H 3.449080 3.700144 1.115933 2.254553 4.390147 12 H 2.216899 1.116159 3.697746 3.455363 2.458442 13 H 3.385145 2.251415 3.437585 3.697626 3.774258 14 H 3.964266 3.464279 2.267748 3.220494 4.701278 15 C 2.905198 2.549889 3.608383 3.823021 3.691851 16 O 3.412860 3.514729 3.635064 3.918139 4.276113 17 C 3.210309 3.437840 2.575060 3.148981 4.231187 18 C 2.763566 2.492193 1.536697 2.620089 3.875719 19 C 2.432132 1.528630 2.552014 3.097710 3.388003 20 H 3.834359 3.308487 2.167990 3.570903 4.939771 21 H 3.434411 2.186464 3.262302 4.054182 4.313781 22 O 3.563665 3.210469 4.743193 4.742143 4.070100 23 O 3.997673 4.511064 3.176375 3.626409 4.935189 6 7 8 9 10 6 H 0.000000 7 H 3.075805 0.000000 8 H 2.391866 1.786483 0.000000 9 C 3.395017 2.729105 3.833854 0.000000 10 C 3.689152 2.369655 3.397054 1.345912 0.000000 11 H 3.737560 2.658949 2.567450 3.357391 2.207099 12 H 2.730600 3.798141 4.363965 2.172570 3.356463 13 H 4.300095 3.489051 4.805149 1.094023 2.173817 14 H 4.745708 2.939148 4.111893 2.181700 1.092000 15 C 2.267398 4.778774 4.287161 3.793939 4.210838 16 O 2.530323 5.005110 4.063091 4.608366 4.652410 17 C 2.595660 4.213420 3.248317 4.160447 3.820047 18 C 2.686573 3.476497 3.195707 2.821389 2.429229 19 C 2.397980 3.867716 3.872157 2.396231 2.800882 20 H 3.799307 4.286073 4.144840 3.298770 2.729195 21 H 3.493612 4.686975 4.904564 2.630721 3.126304 22 O 2.880081 5.648211 5.169202 4.586061 5.227412 23 O 3.330954 4.664604 3.363968 5.146460 4.601875 11 12 13 14 15 11 H 0.000000 12 H 4.813425 0.000000 13 H 4.340719 2.437234 0.000000 14 H 2.507484 4.329145 2.636190 0.000000 15 C 4.463368 2.880004 4.580337 5.233882 0.000000 16 O 4.204305 4.089147 5.547463 5.605992 1.399406 17 C 2.913656 4.318269 5.206054 4.654693 2.284845 18 C 2.187710 3.498081 3.846532 3.268929 2.414481 19 C 3.521130 2.213545 3.221435 3.797148 1.511648 20 H 2.459704 4.246960 4.194133 3.282181 3.104396 21 H 4.149252 2.573366 3.180485 3.951397 2.158337 22 O 5.643552 3.121844 5.209123 6.270787 1.219574 23 O 3.126052 5.426022 6.224858 5.312699 3.390471 16 17 18 19 20 16 O 0.000000 17 C 1.401929 0.000000 18 C 2.392706 1.508705 0.000000 19 C 2.400704 2.417051 1.558783 0.000000 20 H 3.024752 2.143539 1.123934 2.210971 0.000000 21 H 3.126543 3.215393 2.229504 1.119363 2.359200 22 O 2.218461 3.396234 3.625738 2.510278 4.279822 23 O 2.220197 1.219160 2.512237 3.621405 2.956462 21 22 23 21 H 0.000000 22 O 2.912791 0.000000 23 O 4.413700 4.389311 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765185 -0.549701 1.479621 2 6 0 -0.937662 -1.360113 0.176994 3 6 0 -1.292500 1.169438 -0.215776 4 6 0 -1.421542 0.813196 1.324975 5 1 0 -1.070193 -1.099335 2.398278 6 1 0 0.339581 -0.349736 1.594337 7 1 0 -2.526252 0.763772 1.506712 8 1 0 -1.020390 1.568500 2.032369 9 6 0 -2.211604 -1.004975 -0.547684 10 6 0 -2.378217 0.303929 -0.813179 11 1 0 -1.439847 2.259375 -0.404545 12 1 0 -0.877013 -2.459568 0.359557 13 1 0 -2.904737 -1.805134 -0.823727 14 1 0 -3.212181 0.759368 -1.351272 15 6 0 1.564997 -1.033806 -0.186533 16 8 0 2.205571 0.199708 -0.023912 17 6 0 1.281709 1.232898 -0.234629 18 6 0 0.019011 0.694100 -0.860314 19 6 0 0.171700 -0.852839 -0.744255 20 1 0 0.007510 0.998153 -1.942279 21 1 0 0.105408 -1.350711 -1.744605 22 8 0 2.206111 -2.010941 0.162092 23 8 0 1.640051 2.341552 0.124301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3095660 0.8900478 0.6733136 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 475.1893921309 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001506 0.001251 -0.004171 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) = -0.142444122858 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9970 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 -0.001575191 -0.004415021 0.000937135 2 6 0.005170304 -0.001177236 0.004964895 3 6 0.003570168 0.004108783 0.017036812 4 6 0.000078390 0.000214976 -0.027530689 5 1 0.007407011 -0.000494184 -0.002496994 6 1 0.000465694 0.002862189 0.007794981 7 1 0.000093802 0.001474675 0.005874405 8 1 -0.006638846 -0.001578475 -0.005099457 9 6 0.003150554 -0.000305266 0.003144501 10 6 -0.002463176 0.002451927 -0.000254398 11 1 -0.000163455 0.001151595 0.002326681 12 1 -0.002860015 0.000371446 0.000828770 13 1 -0.000411873 -0.000048922 -0.000566548 14 1 -0.000016037 0.000108297 0.000149844 15 6 -0.000556917 0.000830114 -0.000950714 16 8 0.001670931 -0.000637990 0.003462020 17 6 0.000872333 0.001309615 0.000865450 18 6 0.002335705 -0.001068979 0.002321497 19 6 -0.007259031 -0.004598854 -0.007266698 20 1 -0.000459811 -0.000376779 0.000327710 21 1 -0.000626567 -0.000017881 -0.000592443 22 8 -0.000830674 0.000737495 -0.002644480 23 8 -0.000953299 -0.000901524 -0.002632280 ------------------------------------------------------------------- Cartesian Forces: Max 0.027530689 RMS 0.004843415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019713785 RMS 0.002465021 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00400 0.00243 0.00611 0.01049 0.01393 Eigenvalues --- 0.01428 0.01727 0.02291 0.02442 0.02615 Eigenvalues --- 0.03234 0.03437 0.03515 0.03777 0.03906 Eigenvalues --- 0.04042 0.04206 0.04624 0.04819 0.04916 Eigenvalues --- 0.05170 0.05458 0.06142 0.06465 0.06673 Eigenvalues --- 0.07308 0.08038 0.08234 0.08318 0.09596 Eigenvalues --- 0.10369 0.10493 0.10913 0.13667 0.14521 Eigenvalues --- 0.17131 0.17563 0.21815 0.23378 0.24920 Eigenvalues --- 0.26963 0.30316 0.31147 0.31693 0.32485 Eigenvalues --- 0.33023 0.33318 0.37410 0.37742 0.37789 Eigenvalues --- 0.38574 0.39714 0.40040 0.40525 0.41399 Eigenvalues --- 0.41724 0.42562 0.43450 0.47497 0.60445 Eigenvalues --- 0.76472 1.34132 1.35124 Eigenvectors required to have negative eigenvalues: D60 D66 D64 D65 D59 1 0.29588 -0.29131 -0.28051 -0.25766 0.25231 D68 D63 D61 D62 D67 1 -0.24047 -0.23722 -0.22642 -0.20357 -0.19415 RFO step: Lambda0=2.599942333D-03 Lambda=-1.44992806D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09291508 RMS(Int)= 0.00746673 Iteration 2 RMS(Cart)= 0.00724836 RMS(Int)= 0.00113172 Iteration 3 RMS(Cart)= 0.00006593 RMS(Int)= 0.00112959 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00112959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91738 -0.00126 0.00000 -0.00865 -0.00810 2.90928 R2 2.87351 -0.00385 0.00000 -0.03160 -0.03101 2.84250 R3 2.10351 -0.00009 0.00000 0.00399 0.00399 2.10750 R4 2.13268 -0.00017 0.00000 -0.00111 -0.00111 2.13157 R5 2.84980 -0.00057 0.00000 -0.00312 -0.00307 2.84673 R6 2.10923 0.00026 0.00000 0.00085 0.00085 2.11009 R7 2.88869 0.00937 0.00000 0.02643 0.02619 2.91488 R8 2.99834 -0.01971 0.00000 -0.07165 -0.07195 2.92639 R9 2.85641 -0.00154 0.00000 -0.00277 -0.00212 2.85429 R10 2.10881 -0.00140 0.00000 0.00171 0.00171 2.11052 R11 2.90394 -0.00074 0.00000 -0.01110 -0.01175 2.89218 R12 2.11772 0.00126 0.00000 -0.00121 -0.00121 2.11651 R13 2.09735 0.00080 0.00000 0.01357 0.01357 2.11092 R14 2.54340 -0.00313 0.00000 -0.00413 -0.00326 2.54014 R15 2.06740 -0.00019 0.00000 -0.00063 -0.00063 2.06678 R16 2.06358 -0.00013 0.00000 0.00007 0.00007 2.06366 R17 2.64449 -0.00010 0.00000 0.00140 0.00137 2.64586 R18 2.85660 -0.00011 0.00000 -0.00104 -0.00155 2.85505 R19 2.30466 0.00045 0.00000 -0.00009 -0.00009 2.30457 R20 2.64926 -0.00016 0.00000 0.00021 0.00071 2.64997 R21 2.85104 -0.00051 0.00000 -0.00036 0.00002 2.85106 R22 2.30388 0.00031 0.00000 0.00016 0.00016 2.30403 R23 2.94567 -0.00104 0.00000 -0.00267 -0.00432 2.94135 R24 2.12393 -0.00020 0.00000 -0.00107 -0.00107 2.12285 R25 2.11529 0.00043 0.00000 0.00240 0.00240 2.11769 A1 1.91396 -0.00318 0.00000 0.01618 0.01011 1.92407 A2 1.98946 -0.00041 0.00000 -0.03374 -0.03100 1.95846 A3 1.86309 0.00325 0.00000 0.01620 0.01619 1.87928 A4 1.99130 0.00199 0.00000 -0.01358 -0.01242 1.97888 A5 1.84842 -0.00043 0.00000 0.02254 0.02434 1.87276 A6 1.84609 -0.00092 0.00000 -0.00171 -0.00222 1.84387 A7 1.95651 -0.00151 0.00000 -0.02430 -0.02566 1.93086 A8 1.95304 0.00048 0.00000 -0.00776 -0.00638 1.94666 A9 1.82681 0.00018 0.00000 0.00789 0.00662 1.83343 A10 1.93529 -0.00026 0.00000 -0.00252 -0.00264 1.93264 A11 1.81864 0.00032 0.00000 0.02569 0.02638 1.84502 A12 1.96711 0.00079 0.00000 0.00350 0.00351 1.97062 A13 1.76890 0.00011 0.00000 0.03551 0.03361 1.80252 A14 1.95284 -0.00086 0.00000 -0.00917 -0.00754 1.94530 A15 1.99025 0.00064 0.00000 -0.02152 -0.02264 1.96760 A16 1.97965 0.00037 0.00000 -0.00871 -0.00840 1.97126 A17 1.84433 0.00058 0.00000 0.00462 0.00581 1.85014 A18 1.92182 -0.00065 0.00000 0.00152 0.00104 1.92286 A19 1.83889 0.00631 0.00000 0.05572 0.05161 1.89050 A20 1.97048 -0.00168 0.00000 -0.03382 -0.03168 1.93879 A21 1.82095 0.00314 0.00000 0.03871 0.04062 1.86158 A22 2.02276 -0.00365 0.00000 -0.05396 -0.05148 1.97128 A23 1.85767 0.00010 0.00000 0.01396 0.01343 1.87110 A24 2.01350 -0.00035 0.00000 -0.00222 -0.00376 2.00974 A25 2.07627 0.00018 0.00000 0.00055 0.00129 2.07756 A26 2.19331 0.00017 0.00000 0.00184 0.00258 2.19589 A27 1.97140 0.00036 0.00000 0.00504 0.00393 1.97533 A28 2.09959 -0.00010 0.00000 -0.00325 -0.00285 2.09674 A29 2.21098 -0.00030 0.00000 -0.00056 -0.00017 2.21081 A30 1.93827 -0.00118 0.00000 -0.00649 -0.00845 1.92982 A31 2.01793 0.00087 0.00000 0.00286 0.00377 2.02170 A32 2.32666 0.00031 0.00000 0.00327 0.00421 2.33087 A33 1.90762 0.00036 0.00000 -0.00403 -0.00600 1.90163 A34 1.92909 0.00047 0.00000 -0.00105 -0.00170 1.92740 A35 2.01776 0.00006 0.00000 0.00202 0.00231 2.02007 A36 2.33623 -0.00052 0.00000 -0.00109 -0.00078 2.33545 A37 2.01516 0.00025 0.00000 -0.00499 -0.00345 2.01171 A38 1.93836 0.00136 0.00000 0.00142 -0.00047 1.93789 A39 1.88742 -0.00020 0.00000 0.00582 0.00607 1.89349 A40 1.81476 -0.00075 0.00000 -0.00020 -0.00102 1.81374 A41 1.88723 -0.00047 0.00000 0.00729 0.00684 1.89407 A42 1.91893 -0.00025 0.00000 -0.01010 -0.00869 1.91024 A43 1.98977 0.00168 0.00000 0.00463 0.00550 1.99527 A44 1.87875 -0.00335 0.00000 0.00439 0.00299 1.88174 A45 1.92624 0.00135 0.00000 0.02203 0.02270 1.94894 A46 1.80962 0.00132 0.00000 0.00382 0.00261 1.81223 A47 1.90822 -0.00153 0.00000 -0.02036 -0.02070 1.88753 A48 1.94880 0.00051 0.00000 -0.01622 -0.01512 1.93367 A49 3.65984 0.00945 0.00000 0.09443 0.09224 3.75208 A50 2.05519 -0.00061 0.00000 0.02233 0.02179 2.07698 D1 -0.53370 -0.00342 0.00000 -0.13853 -0.13720 -0.67091 D2 -2.72067 -0.00227 0.00000 -0.11015 -0.10965 -2.83032 D3 1.42686 -0.00362 0.00000 -0.11511 -0.11454 1.31233 D4 1.72312 -0.00380 0.00000 -0.17099 -0.17038 1.55273 D5 -0.46384 -0.00265 0.00000 -0.14261 -0.14283 -0.60668 D6 -2.59950 -0.00400 0.00000 -0.14756 -0.14772 -2.74722 D7 -2.52854 -0.00306 0.00000 -0.18141 -0.18013 -2.70867 D8 1.56768 -0.00191 0.00000 -0.15303 -0.15258 1.41511 D9 -0.56797 -0.00326 0.00000 -0.15798 -0.15746 -0.72543 D10 -0.53421 0.00176 0.00000 0.16233 0.16392 -0.37028 D11 -2.75817 0.00286 0.00000 0.21242 0.21327 -2.54489 D12 -2.79002 0.00345 0.00000 0.20579 0.20746 -2.58257 D13 1.26920 0.00455 0.00000 0.25588 0.25681 1.52601 D14 1.47003 0.00379 0.00000 0.20080 0.20150 1.67153 D15 -0.75393 0.00489 0.00000 0.25089 0.25085 -0.50308 D16 0.94350 -0.00061 0.00000 0.01450 0.01288 0.95638 D17 -2.21283 -0.00028 0.00000 0.02658 0.02519 -2.18764 D18 3.14019 -0.00133 0.00000 -0.01629 -0.01634 3.12384 D19 -0.01615 -0.00100 0.00000 -0.00421 -0.00404 -0.02019 D20 -1.02215 -0.00033 0.00000 0.00205 0.00266 -1.01949 D21 2.10470 0.00000 0.00000 0.01412 0.01496 2.11967 D22 1.03066 0.00161 0.00000 -0.04282 -0.04229 0.98837 D23 -0.96632 0.00119 0.00000 -0.05283 -0.05049 -1.01680 D24 -3.09710 0.00188 0.00000 -0.04912 -0.04775 3.13833 D25 3.08780 0.00014 0.00000 -0.05557 -0.05667 3.03112 D26 1.09082 -0.00028 0.00000 -0.06559 -0.06487 1.02595 D27 -1.03996 0.00041 0.00000 -0.06187 -0.06214 -1.10210 D28 -1.09580 0.00045 0.00000 -0.04049 -0.04083 -1.13663 D29 -3.09278 0.00004 0.00000 -0.05050 -0.04903 3.14138 D30 1.05962 0.00073 0.00000 -0.04679 -0.04630 1.01333 D31 1.34126 -0.00068 0.00000 -0.11175 -0.11256 1.22869 D32 -0.71393 -0.00007 0.00000 -0.13407 -0.13435 -0.84829 D33 -2.75002 -0.00036 0.00000 -0.14867 -0.14931 -2.89933 D34 -2.82703 -0.00059 0.00000 -0.10541 -0.10615 -2.93318 D35 1.40097 0.00002 0.00000 -0.12773 -0.12795 1.27302 D36 -0.63512 -0.00028 0.00000 -0.14233 -0.14291 -0.77802 D37 -0.63146 -0.00168 0.00000 -0.12861 -0.12876 -0.76022 D38 -2.68665 -0.00107 0.00000 -0.15094 -0.15055 -2.83720 D39 1.56045 -0.00137 0.00000 -0.16554 -0.16551 1.39494 D40 -1.01468 0.00063 0.00000 -0.00296 -0.00168 -1.01636 D41 2.07740 -0.00022 0.00000 0.02218 0.02303 2.10043 D42 -3.11068 0.00141 0.00000 -0.00973 -0.00938 -3.12007 D43 -0.01860 0.00056 0.00000 0.01541 0.01533 -0.00327 D44 1.06562 0.00162 0.00000 -0.00962 -0.00963 1.05598 D45 -2.12549 0.00076 0.00000 0.01551 0.01508 -2.11041 D46 -1.02289 0.00013 0.00000 -0.01521 -0.01665 -1.03954 D47 1.03722 0.00033 0.00000 -0.01786 -0.02069 1.01653 D48 -3.13900 0.00072 0.00000 -0.02571 -0.02780 3.11639 D49 -2.95011 -0.00064 0.00000 -0.05012 -0.04920 -2.99931 D50 -0.89000 -0.00044 0.00000 -0.05277 -0.05324 -0.94324 D51 1.21697 -0.00004 0.00000 -0.06062 -0.06035 1.15662 D52 1.18891 -0.00107 0.00000 -0.04333 -0.04324 1.14567 D53 -3.03417 -0.00086 0.00000 -0.04598 -0.04728 -3.08144 D54 -0.92720 -0.00047 0.00000 -0.05382 -0.05438 -0.98158 D55 -0.08691 -0.00014 0.00000 0.03369 0.03356 -0.05334 D56 3.10800 0.00077 0.00000 0.00670 0.00699 3.11499 D57 3.07056 -0.00049 0.00000 0.02070 0.02032 3.09088 D58 -0.01772 0.00043 0.00000 -0.00629 -0.00625 -0.02398 D59 0.15808 -0.00090 0.00000 0.10123 0.10146 0.25954 D60 -2.95958 -0.00084 0.00000 0.11389 0.11450 -2.84507 D61 -2.07053 0.00281 0.00000 -0.11765 -0.11596 -2.18649 D62 -0.03304 0.00043 0.00000 -0.10770 -0.10794 -0.14098 D63 2.04751 0.00100 0.00000 -0.13416 -0.13360 1.91391 D64 1.04141 0.00274 0.00000 -0.13340 -0.13222 0.90918 D65 3.07889 0.00036 0.00000 -0.12345 -0.12421 2.95468 D66 -1.12374 0.00093 0.00000 -0.14990 -0.14986 -1.27360 D67 -0.22299 0.00086 0.00000 -0.05015 -0.05068 -0.27367 D68 2.90542 0.00179 0.00000 -0.05787 -0.05866 2.84675 D69 2.32118 0.00062 0.00000 -0.01944 -0.02099 2.30019 D70 0.19336 -0.00070 0.00000 -0.01813 -0.01766 0.17571 D71 -1.84580 0.00017 0.00000 -0.00974 -0.01025 -1.85605 D72 -0.80392 -0.00055 0.00000 -0.00983 -0.01106 -0.81497 D73 -2.93173 -0.00187 0.00000 -0.00852 -0.00772 -2.93946 D74 1.31228 -0.00100 0.00000 -0.00013 -0.00032 1.31196 D75 -0.15657 0.00060 0.00000 0.08708 0.08657 -0.06999 D76 -2.27050 -0.00043 0.00000 0.07767 0.07741 -2.19309 D77 1.96018 0.00038 0.00000 0.10731 0.10730 2.06748 D78 2.02142 0.00119 0.00000 0.08170 0.08147 2.10289 D79 -0.09251 0.00017 0.00000 0.07230 0.07231 -0.02020 D80 -2.14502 0.00098 0.00000 0.10193 0.10220 -2.04282 D81 -2.24483 0.00014 0.00000 0.08548 0.08494 -2.15989 D82 1.92442 -0.00089 0.00000 0.07608 0.07577 2.00020 D83 -0.12808 -0.00008 0.00000 0.10571 0.10566 -0.02242 Item Value Threshold Converged? Maximum Force 0.019714 0.000450 NO RMS Force 0.002465 0.000300 NO Maximum Displacement 0.473118 0.001800 NO RMS Displacement 0.094407 0.001200 NO Predicted change in Energy=-9.293686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193410 0.635690 1.186972 2 6 0 1.482790 1.299401 -0.171663 3 6 0 1.504761 -1.273943 -0.356139 4 6 0 1.515635 -0.832397 1.128118 5 1 0 1.695162 1.165476 2.030377 6 1 0 0.086793 0.728579 1.384714 7 1 0 2.550195 -1.023345 1.512365 8 1 0 0.812712 -1.423889 1.763603 9 6 0 2.731597 0.724802 -0.787801 10 6 0 2.738264 -0.612464 -0.923861 11 1 0 1.524339 -2.386528 -0.451560 12 1 0 1.563306 2.409063 -0.076882 13 1 0 3.537619 1.402239 -1.083718 14 1 0 3.531862 -1.219162 -1.365075 15 6 0 -1.050547 1.205728 -0.565168 16 8 0 -1.855535 0.062135 -0.497701 17 6 0 -1.042031 -1.074715 -0.608346 18 6 0 0.320362 -0.698134 -1.135884 19 6 0 0.323448 0.857628 -1.088198 20 1 0 0.396666 -1.039787 -2.203312 21 1 0 0.423845 1.286981 -2.118439 22 8 0 -1.561069 2.239238 -0.167088 23 8 0 -1.548105 -2.124814 -0.250947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539526 0.000000 3 C 2.474839 2.580041 0.000000 4 C 1.504185 2.497012 1.548580 0.000000 5 H 1.115240 2.216307 3.417963 2.199499 0.000000 6 H 1.127976 2.167245 3.008537 2.131684 1.787347 7 H 2.167751 3.061119 2.155699 1.120010 2.406315 8 H 2.172394 3.407427 2.234887 1.117051 2.748581 9 C 2.504733 1.506423 2.384625 2.752122 3.034883 10 C 2.898289 2.407747 1.510428 2.398710 3.602312 11 H 3.453708 3.696774 1.116841 2.216028 4.336579 12 H 2.208847 1.116609 3.694042 3.458520 2.450395 13 H 3.352454 2.250499 3.438580 3.738213 3.626057 14 H 3.927057 3.459203 2.264971 3.229670 4.537516 15 C 2.903495 2.565427 3.566800 3.688694 3.778544 16 O 3.530319 3.575128 3.618941 3.848150 4.496219 17 C 3.338540 3.493113 2.566993 3.100916 4.412884 18 C 2.817261 2.504217 1.530477 2.563671 3.922796 19 C 2.445913 1.542489 2.544604 3.031427 3.420801 20 H 3.864719 3.283149 2.166738 3.520445 4.947060 21 H 3.455742 2.216180 3.291263 4.027891 4.340931 22 O 3.462946 3.185654 4.666636 4.536365 4.072451 23 O 4.147758 4.573604 3.170968 3.599814 5.152594 6 7 8 9 10 6 H 0.000000 7 H 3.025538 0.000000 8 H 2.302962 1.800667 0.000000 9 C 3.422692 2.894769 3.848200 0.000000 10 C 3.762740 2.477780 3.404206 1.344186 0.000000 11 H 3.891315 2.601471 2.517942 3.354236 2.200905 12 H 2.672149 3.909102 4.317672 2.169572 3.350750 13 H 4.295948 3.687562 4.849675 1.093691 2.173373 14 H 4.819080 3.046585 4.150219 2.180061 1.092039 15 C 2.307218 4.717017 3.976153 3.819092 4.217768 16 O 2.785726 4.962770 3.800171 4.643820 4.662583 17 C 2.915202 4.171828 3.031194 4.184583 3.821499 18 C 2.905767 3.477232 3.029217 2.821340 2.428692 19 C 2.487560 3.906327 3.684761 2.430444 2.831875 20 H 4.012116 4.294673 4.007124 3.251053 2.702348 21 H 3.563355 4.800178 4.750819 2.722565 3.223576 22 O 2.721328 5.510671 4.772934 4.594102 5.214324 23 O 3.672891 4.595494 3.181692 5.169562 4.594886 11 12 13 14 15 11 H 0.000000 12 H 4.810363 0.000000 13 H 4.336781 2.434198 0.000000 14 H 2.495477 4.324195 2.636463 0.000000 15 C 4.421226 2.918675 4.621555 5.245800 0.000000 16 O 4.173922 4.168169 5.587969 5.605186 1.400130 17 C 2.886466 4.382573 5.228238 4.638319 2.280868 18 C 2.183697 3.510138 3.842529 3.261554 2.414497 19 C 3.517385 2.228667 3.259986 3.831924 1.510826 20 H 2.480724 4.216316 4.133106 3.250273 3.133732 21 H 4.181416 2.593336 3.283217 4.063014 2.143148 22 O 5.567618 3.130287 5.247608 6.271654 1.219526 23 O 3.090089 5.501565 6.244853 5.278973 3.382131 16 17 18 19 20 16 O 0.000000 17 C 1.402305 0.000000 18 C 2.391613 1.508717 0.000000 19 C 2.393630 2.414279 1.556496 0.000000 20 H 3.032450 2.148252 1.123366 2.202050 0.000000 21 H 3.053296 3.163350 2.217387 1.120634 2.328474 22 O 2.221664 3.383252 3.620290 2.511711 4.327925 23 O 2.222194 1.219243 2.511912 3.619208 2.961613 21 22 23 21 H 0.000000 22 O 2.941844 0.000000 23 O 4.360787 4.364877 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858127 -0.683729 1.429774 2 6 0 -1.034860 -1.340442 0.048603 3 6 0 -1.211991 1.229218 -0.100011 4 6 0 -1.270196 0.761883 1.375221 5 1 0 -1.367273 -1.258867 2.238320 6 1 0 0.240652 -0.710001 1.683401 7 1 0 -2.333082 0.880338 1.707882 8 1 0 -0.639843 1.385342 2.054749 9 6 0 -2.284855 -0.835133 -0.623324 10 6 0 -2.370120 0.501224 -0.740443 11 1 0 -1.297819 2.339848 -0.180428 12 1 0 -1.048945 -2.454466 0.123220 13 1 0 -3.029762 -1.556824 -0.970362 14 1 0 -3.177396 1.064241 -1.213589 15 6 0 1.504045 -1.080071 -0.211366 16 8 0 2.229737 0.110718 -0.085845 17 6 0 1.351865 1.195689 -0.222369 18 6 0 0.045003 0.743134 -0.825304 19 6 0 0.139028 -0.810314 -0.800057 20 1 0 0.001478 1.097969 -1.890269 21 1 0 0.118922 -1.227002 -1.840147 22 8 0 2.058696 -2.086102 0.197908 23 8 0 1.770855 2.269217 0.175797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3105791 0.8926135 0.6747654 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 475.2874275359 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999257 -0.027066 -0.002037 0.027372 Ang= -4.42 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) = -0.150221631673 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9968 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 -0.006705604 0.011217911 0.002162952 2 6 -0.001383568 -0.002070606 -0.001521991 3 6 0.004416683 -0.000070189 0.004737647 4 6 0.001189229 -0.011111158 -0.006839284 5 1 0.005418283 -0.001110697 -0.001804690 6 1 0.000942943 0.003099938 0.003685325 7 1 0.000715528 -0.000981325 0.003161643 8 1 -0.002041715 -0.001215174 -0.003365771 9 6 0.000416254 0.000822910 0.001796629 10 6 -0.001698005 0.001213835 -0.001979675 11 1 -0.000226179 -0.000038831 0.000965624 12 1 -0.004017066 0.000112585 -0.000263522 13 1 -0.000107918 -0.000004692 -0.000492829 14 1 0.000284419 0.000008712 0.000472354 15 6 0.000688085 0.000008690 0.000528515 16 8 0.001401003 -0.001017318 0.006169138 17 6 0.000438124 0.000990024 0.000923941 18 6 -0.001116418 0.001445345 -0.001008409 19 6 0.002591798 -0.001339850 -0.001450516 20 1 -0.000880279 -0.001497437 0.000049535 21 1 0.002222833 0.001044531 0.001223124 22 8 -0.001586723 0.000926284 -0.003928563 23 8 -0.000961708 -0.000433488 -0.003221180 ------------------------------------------------------------------- Cartesian Forces: Max 0.011217911 RMS 0.002982431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011294716 RMS 0.001451330 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00114 0.00406 0.00450 0.01059 0.01401 Eigenvalues --- 0.01428 0.01705 0.02287 0.02447 0.02607 Eigenvalues --- 0.03230 0.03432 0.03512 0.03774 0.03908 Eigenvalues --- 0.04052 0.04222 0.04629 0.04813 0.04918 Eigenvalues --- 0.05167 0.05463 0.06160 0.06471 0.06717 Eigenvalues --- 0.07310 0.08045 0.08191 0.08322 0.09587 Eigenvalues --- 0.10385 0.10497 0.10931 0.13682 0.14608 Eigenvalues --- 0.17135 0.17624 0.21828 0.23527 0.24920 Eigenvalues --- 0.27237 0.30217 0.31118 0.31738 0.32500 Eigenvalues --- 0.32955 0.33353 0.37424 0.37745 0.37795 Eigenvalues --- 0.38576 0.39709 0.40037 0.40529 0.41410 Eigenvalues --- 0.41728 0.42601 0.43307 0.47510 0.60435 Eigenvalues --- 0.76585 1.34117 1.35125 Eigenvectors required to have negative eigenvalues: D60 D68 D66 D59 D64 1 0.32832 -0.31518 -0.27832 0.27793 -0.26932 D67 D65 D74 D63 D61 1 -0.25739 -0.24744 0.22620 -0.21543 -0.20643 RFO step: Lambda0=6.646682134D-03 Lambda=-7.61082912D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07884756 RMS(Int)= 0.01252335 Iteration 2 RMS(Cart)= 0.01249042 RMS(Int)= 0.00175604 Iteration 3 RMS(Cart)= 0.00028927 RMS(Int)= 0.00173874 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00173874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90928 0.00045 0.00000 -0.00361 -0.00365 2.90563 R2 2.84250 0.01129 0.00000 0.06771 0.06769 2.91019 R3 2.10750 0.00055 0.00000 -0.00164 -0.00164 2.10585 R4 2.13157 -0.00002 0.00000 -0.00478 -0.00478 2.12678 R5 2.84673 0.00001 0.00000 -0.00465 -0.00435 2.84238 R6 2.11009 -0.00020 0.00000 0.00313 0.00313 2.11321 R7 2.91488 -0.00262 0.00000 -0.05366 -0.05392 2.86096 R8 2.92639 -0.00501 0.00000 0.05583 0.05579 2.98218 R9 2.85429 -0.00048 0.00000 -0.00498 -0.00436 2.84994 R10 2.11052 -0.00005 0.00000 -0.00035 -0.00035 2.11017 R11 2.89218 0.00141 0.00000 -0.00648 -0.00695 2.88524 R12 2.11651 0.00191 0.00000 -0.00407 -0.00407 2.11244 R13 2.11092 0.00001 0.00000 0.00053 0.00053 2.11145 R14 2.54014 0.00024 0.00000 0.00363 0.00476 2.54490 R15 2.06678 0.00005 0.00000 0.00061 0.00061 2.06738 R16 2.06366 0.00001 0.00000 0.00133 0.00133 2.06498 R17 2.64586 0.00034 0.00000 0.00354 0.00309 2.64895 R18 2.85505 0.00038 0.00000 0.00334 0.00337 2.85842 R19 2.30457 0.00017 0.00000 -0.00052 -0.00052 2.30405 R20 2.64997 -0.00061 0.00000 0.00317 0.00282 2.65279 R21 2.85106 -0.00015 0.00000 -0.00249 -0.00229 2.84878 R22 2.30403 -0.00017 0.00000 -0.00117 -0.00117 2.30287 R23 2.94135 0.00067 0.00000 0.00011 -0.00044 2.94091 R24 2.12285 0.00035 0.00000 0.00117 0.00117 2.12402 R25 2.11769 -0.00053 0.00000 0.00268 0.00268 2.12037 A1 1.92407 -0.00266 0.00000 0.00299 -0.00095 1.92312 A2 1.95846 0.00034 0.00000 -0.00482 -0.00368 1.95479 A3 1.87928 0.00072 0.00000 -0.00228 -0.00138 1.87790 A4 1.97888 0.00071 0.00000 -0.01831 -0.01683 1.96205 A5 1.87276 0.00129 0.00000 0.00108 0.00194 1.87470 A6 1.84387 -0.00018 0.00000 0.02322 0.02275 1.86662 A7 1.93086 0.00031 0.00000 -0.02023 -0.02184 1.90902 A8 1.94666 -0.00082 0.00000 -0.00612 -0.00528 1.94138 A9 1.83343 0.00149 0.00000 0.03664 0.03677 1.87020 A10 1.93264 0.00082 0.00000 0.00658 0.00703 1.93967 A11 1.84502 -0.00155 0.00000 0.00829 0.00841 1.85343 A12 1.97062 -0.00027 0.00000 -0.02394 -0.02389 1.94673 A13 1.80252 0.00106 0.00000 0.02411 0.02393 1.82644 A14 1.94530 -0.00124 0.00000 -0.02712 -0.02613 1.91916 A15 1.96760 0.00054 0.00000 -0.02446 -0.02577 1.94183 A16 1.97126 0.00088 0.00000 -0.00006 0.00015 1.97141 A17 1.85014 -0.00178 0.00000 0.00030 0.00045 1.85060 A18 1.92286 0.00057 0.00000 0.02735 0.02731 1.95017 A19 1.89050 0.00070 0.00000 0.00638 0.00282 1.89332 A20 1.93879 0.00067 0.00000 -0.02540 -0.02546 1.91333 A21 1.86158 0.00183 0.00000 -0.01574 -0.01429 1.84729 A22 1.97128 -0.00123 0.00000 -0.04050 -0.04026 1.93103 A23 1.87110 -0.00101 0.00000 0.01613 0.01474 1.88584 A24 2.00974 0.00107 0.00000 -0.00181 -0.00278 2.00696 A25 2.07756 -0.00043 0.00000 0.00356 0.00369 2.08125 A26 2.19589 -0.00064 0.00000 -0.00166 -0.00154 2.19435 A27 1.97533 0.00020 0.00000 0.01122 0.01053 1.98586 A28 2.09674 -0.00004 0.00000 -0.00391 -0.00380 2.09294 A29 2.21081 -0.00016 0.00000 -0.00656 -0.00644 2.20437 A30 1.92982 -0.00009 0.00000 -0.01745 -0.02571 1.90411 A31 2.02170 -0.00017 0.00000 0.00396 0.00762 2.02932 A32 2.33087 0.00027 0.00000 0.01171 0.01523 2.34610 A33 1.90163 0.00049 0.00000 -0.02508 -0.03708 1.86455 A34 1.92740 0.00024 0.00000 -0.01868 -0.02677 1.90062 A35 2.02007 -0.00003 0.00000 0.00570 0.00894 2.02901 A36 2.33545 -0.00020 0.00000 0.01166 0.01475 2.35020 A37 2.01171 0.00022 0.00000 0.01860 0.02080 2.03251 A38 1.93789 0.00023 0.00000 -0.01693 -0.01716 1.92073 A39 1.89349 -0.00024 0.00000 0.01052 0.00992 1.90340 A40 1.81374 0.00006 0.00000 -0.00376 -0.00676 1.80699 A41 1.89407 -0.00028 0.00000 0.00237 0.00244 1.89651 A42 1.91024 0.00000 0.00000 -0.01268 -0.01162 1.89863 A43 1.99527 -0.00012 0.00000 0.01321 0.01577 2.01104 A44 1.88174 0.00086 0.00000 0.03343 0.03319 1.91494 A45 1.94894 -0.00065 0.00000 -0.01031 -0.01070 1.93824 A46 1.81223 -0.00014 0.00000 -0.00820 -0.01220 1.80003 A47 1.88753 0.00031 0.00000 -0.00676 -0.00658 1.88095 A48 1.93367 -0.00023 0.00000 -0.02226 -0.02111 1.91257 A49 3.75208 0.00252 0.00000 -0.00936 -0.01147 3.74061 A50 2.07698 0.00024 0.00000 0.06815 0.06808 2.14506 D1 -0.67091 -0.00100 0.00000 -0.12966 -0.12956 -0.80047 D2 -2.83032 -0.00170 0.00000 -0.11910 -0.11939 -2.94970 D3 1.31233 -0.00186 0.00000 -0.10993 -0.11078 1.20155 D4 1.55273 -0.00191 0.00000 -0.15538 -0.15533 1.39740 D5 -0.60668 -0.00261 0.00000 -0.14482 -0.14516 -0.75183 D6 -2.74722 -0.00278 0.00000 -0.13565 -0.13655 -2.88377 D7 -2.70867 -0.00151 0.00000 -0.13127 -0.13058 -2.83924 D8 1.41511 -0.00221 0.00000 -0.12071 -0.12040 1.29471 D9 -0.72543 -0.00237 0.00000 -0.11153 -0.11179 -0.83723 D10 -0.37028 0.00155 0.00000 0.15189 0.15173 -0.21855 D11 -2.54489 0.00217 0.00000 0.21556 0.21600 -2.32889 D12 -2.58257 0.00271 0.00000 0.17026 0.17026 -2.41231 D13 1.52601 0.00333 0.00000 0.23393 0.23453 1.76054 D14 1.67153 0.00171 0.00000 0.15139 0.15069 1.82222 D15 -0.50308 0.00233 0.00000 0.21505 0.21496 -0.28812 D16 0.95638 0.00081 0.00000 0.05892 0.05767 1.01405 D17 -2.18764 0.00026 0.00000 0.09649 0.09602 -2.09162 D18 3.12384 0.00057 0.00000 0.04131 0.04046 -3.11888 D19 -0.02019 0.00002 0.00000 0.07889 0.07882 0.05863 D20 -1.01949 -0.00026 0.00000 0.02124 0.02077 -0.99872 D21 2.11967 -0.00081 0.00000 0.05881 0.05912 2.17879 D22 0.98837 0.00010 0.00000 -0.00757 -0.00847 0.97990 D23 -1.01680 -0.00021 0.00000 -0.02654 -0.02487 -1.04167 D24 3.13833 -0.00009 0.00000 -0.01470 -0.01382 3.12450 D25 3.03112 0.00044 0.00000 -0.01014 -0.01226 3.01887 D26 1.02595 0.00013 0.00000 -0.02911 -0.02866 0.99729 D27 -1.10210 0.00025 0.00000 -0.01727 -0.01762 -1.11972 D28 -1.13663 0.00027 0.00000 -0.01052 -0.01206 -1.14869 D29 3.14138 -0.00005 0.00000 -0.02949 -0.02846 3.11292 D30 1.01333 0.00008 0.00000 -0.01765 -0.01741 0.99591 D31 1.22869 -0.00124 0.00000 -0.10862 -0.10873 1.11996 D32 -0.84829 -0.00148 0.00000 -0.17677 -0.17681 -1.02510 D33 -2.89933 -0.00072 0.00000 -0.16390 -0.16452 -3.06385 D34 -2.93318 -0.00019 0.00000 -0.10813 -0.10798 -3.04116 D35 1.27302 -0.00043 0.00000 -0.17629 -0.17606 1.09696 D36 -0.77802 0.00034 0.00000 -0.16341 -0.16377 -0.94180 D37 -0.76022 0.00001 0.00000 -0.11168 -0.11084 -0.87106 D38 -2.83720 -0.00023 0.00000 -0.17983 -0.17892 -3.01612 D39 1.39494 0.00054 0.00000 -0.16696 -0.16663 1.22831 D40 -1.01636 -0.00049 0.00000 0.00799 0.00975 -1.00662 D41 2.10043 -0.00060 0.00000 0.03806 0.03934 2.13977 D42 -3.12007 -0.00012 0.00000 0.02551 0.02613 -3.09394 D43 -0.00327 -0.00024 0.00000 0.05559 0.05572 0.05245 D44 1.05598 -0.00016 0.00000 -0.00839 -0.00814 1.04785 D45 -2.11041 -0.00028 0.00000 0.02169 0.02146 -2.08895 D46 -1.03954 0.00036 0.00000 0.01510 0.01657 -1.02297 D47 1.01653 0.00077 0.00000 0.01046 0.00910 1.02563 D48 3.11639 0.00075 0.00000 -0.00881 -0.00936 3.10703 D49 -2.99931 -0.00014 0.00000 -0.00189 0.00045 -2.99886 D50 -0.94324 0.00027 0.00000 -0.00652 -0.00702 -0.95026 D51 1.15662 0.00026 0.00000 -0.02579 -0.02548 1.13114 D52 1.14567 -0.00043 0.00000 -0.01771 -0.01616 1.12952 D53 -3.08144 -0.00002 0.00000 -0.02234 -0.02363 -3.10507 D54 -0.98158 -0.00004 0.00000 -0.04161 -0.04209 -1.02366 D55 -0.05334 -0.00048 0.00000 0.00296 0.00326 -0.05008 D56 3.11499 -0.00036 0.00000 -0.02955 -0.02864 3.08635 D57 3.09088 0.00011 0.00000 -0.03756 -0.03797 3.05291 D58 -0.02398 0.00023 0.00000 -0.07006 -0.06987 -0.09384 D59 0.25954 -0.00204 0.00000 0.24760 0.24617 0.50572 D60 -2.84507 -0.00251 0.00000 0.28873 0.28767 -2.55740 D61 -2.18649 0.00064 0.00000 -0.19561 -0.19397 -2.38045 D62 -0.14098 0.00153 0.00000 -0.15365 -0.15327 -0.29425 D63 1.91391 0.00133 0.00000 -0.18628 -0.18601 1.72790 D64 0.90918 0.00121 0.00000 -0.24713 -0.24663 0.66255 D65 2.95468 0.00210 0.00000 -0.20518 -0.20593 2.74876 D66 -1.27360 0.00190 0.00000 -0.23780 -0.23867 -1.51228 D67 -0.27367 0.00173 0.00000 -0.24074 -0.23907 -0.51274 D68 2.84675 0.00226 0.00000 -0.29401 -0.29274 2.55401 D69 2.30019 -0.00032 0.00000 0.12405 0.12226 2.42246 D70 0.17571 -0.00079 0.00000 0.13704 0.13654 0.31225 D71 -1.85605 -0.00069 0.00000 0.15235 0.15207 -1.70399 D72 -0.81497 -0.00099 0.00000 0.19078 0.19025 -0.62472 D73 -2.93946 -0.00146 0.00000 0.20376 0.20453 -2.73493 D74 1.31196 -0.00137 0.00000 0.21908 0.22006 1.53202 D75 -0.06999 -0.00062 0.00000 0.02602 0.02641 -0.04359 D76 -2.19309 -0.00082 0.00000 -0.00122 -0.00186 -2.19495 D77 2.06748 -0.00101 0.00000 0.02128 0.02131 2.08879 D78 2.10289 -0.00018 0.00000 0.03658 0.03766 2.14056 D79 -0.02020 -0.00038 0.00000 0.00935 0.00940 -0.01080 D80 -2.04282 -0.00057 0.00000 0.03184 0.03257 -2.01025 D81 -2.15989 -0.00046 0.00000 0.03174 0.03199 -2.12791 D82 2.00020 -0.00067 0.00000 0.00450 0.00372 2.00392 D83 -0.02242 -0.00085 0.00000 0.02700 0.02689 0.00447 Item Value Threshold Converged? Maximum Force 0.011295 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.423163 0.001800 NO RMS Displacement 0.084471 0.001200 NO Predicted change in Energy= 2.987091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250503 0.692734 1.198381 2 6 0 1.467466 1.308854 -0.193566 3 6 0 1.516125 -1.276018 -0.368814 4 6 0 1.465921 -0.831175 1.144463 5 1 0 1.880824 1.183807 1.975146 6 1 0 0.177129 0.871177 1.485879 7 1 0 2.430101 -1.172989 1.595157 8 1 0 0.631592 -1.347280 1.679218 9 6 0 2.723567 0.744685 -0.798800 10 6 0 2.741544 -0.595897 -0.925784 11 1 0 1.566980 -2.389406 -0.437350 12 1 0 1.511738 2.424957 -0.140011 13 1 0 3.541009 1.422343 -1.062300 14 1 0 3.535291 -1.191844 -1.382836 15 6 0 -1.058038 1.154765 -0.554081 16 8 0 -1.877457 0.029854 -0.721629 17 6 0 -1.041251 -1.095725 -0.654722 18 6 0 0.330584 -0.714972 -1.150378 19 6 0 0.327566 0.839329 -1.072336 20 1 0 0.422179 -1.023084 -2.227419 21 1 0 0.412425 1.267923 -2.105827 22 8 0 -1.555870 2.103125 0.028451 23 8 0 -1.524448 -2.097383 -0.156477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537593 0.000000 3 C 2.530344 2.591262 0.000000 4 C 1.540004 2.523895 1.578103 0.000000 5 H 1.114370 2.211292 3.417293 2.218633 0.000000 6 H 1.125446 2.162653 3.137394 2.162303 1.799916 7 H 2.242723 3.207139 2.168674 1.117858 2.449609 8 H 2.185386 3.355749 2.232020 1.117333 2.838055 9 C 2.482207 1.504122 2.392915 2.800228 2.932204 10 C 2.897560 2.405721 1.508122 2.443049 3.510496 11 H 3.503622 3.707622 1.116655 2.222708 4.322788 12 H 2.204571 1.118264 3.708043 3.500624 2.480034 13 H 3.299913 2.251035 3.444158 3.775464 3.469753 14 H 3.928686 3.455974 2.261052 3.286276 4.433624 15 C 2.934954 2.555755 3.545327 3.633095 3.877466 16 O 3.729609 3.619834 3.653243 3.924519 4.767482 17 C 3.447422 3.505471 2.579617 3.097251 4.544337 18 C 2.888695 2.510749 1.526802 2.562964 3.972091 19 C 2.455496 1.513955 2.526323 3.000105 3.437793 20 H 3.919983 3.266055 2.171430 3.534942 4.965840 21 H 3.457024 2.184383 3.272156 4.010044 4.337928 22 O 3.351666 3.133802 4.584057 4.357387 4.055322 23 O 4.161820 4.533803 3.156709 3.498290 5.187090 6 7 8 9 10 6 H 0.000000 7 H 3.044083 0.000000 8 H 2.272767 1.808888 0.000000 9 C 3.423464 3.081336 3.859177 0.000000 10 C 3.813745 2.604837 3.435478 1.346703 0.000000 11 H 4.032605 2.521058 2.537881 3.360189 2.198828 12 H 2.615136 4.098709 4.279489 2.173901 3.354910 13 H 4.255901 3.877105 4.863274 1.094013 2.175103 14 H 4.874714 3.176514 4.222772 2.179482 1.092741 15 C 2.401561 4.712195 3.755357 3.811638 4.199977 16 O 3.130853 5.036803 3.735759 4.656862 4.665664 17 C 3.152036 4.137416 2.882528 4.193057 3.825290 18 C 3.080465 3.486505 2.914967 2.824991 2.424325 19 C 2.562832 3.947860 3.527711 2.413420 2.812231 20 H 4.175747 4.320453 3.925656 3.234555 2.693733 21 H 3.621205 4.870971 4.605854 2.706192 3.207978 22 O 2.577805 5.392166 4.406282 4.565444 5.163628 23 O 3.795398 4.422803 2.929325 5.151268 4.587481 11 12 13 14 15 11 H 0.000000 12 H 4.823853 0.000000 13 H 4.337832 2.444134 0.000000 14 H 2.490451 4.326734 2.633771 0.000000 15 C 4.411972 2.896306 4.634772 5.224182 0.000000 16 O 4.218742 4.190637 5.604896 5.588165 1.401765 17 C 2.919543 4.379256 5.244416 4.635097 2.252802 18 C 2.200185 3.503586 3.857810 3.248322 2.404112 19 C 3.516260 2.187626 3.265918 3.809406 1.512609 20 H 2.526213 4.175332 4.130946 3.230057 3.119957 21 H 4.182448 2.532124 3.301641 4.040478 2.140790 22 O 5.491084 3.089041 5.256555 6.226434 1.219249 23 O 3.117867 5.447041 6.234407 5.284403 3.309395 16 17 18 19 20 16 O 0.000000 17 C 1.403797 0.000000 18 C 2.369396 1.507507 0.000000 19 C 2.374947 2.406761 1.556262 0.000000 20 H 2.943537 2.149484 1.123985 2.193571 0.000000 21 H 2.948284 3.131407 2.202601 1.122051 2.294252 22 O 2.228114 3.311224 3.590267 2.521159 4.332991 23 O 2.229159 1.218624 2.517944 3.590687 3.038466 21 22 23 21 H 0.000000 22 O 3.021075 0.000000 23 O 4.344735 4.204695 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939615 -0.759981 1.413596 2 6 0 -1.073819 -1.314309 -0.014306 3 6 0 -1.167627 1.274580 -0.073417 4 6 0 -1.183846 0.760525 1.418526 5 1 0 -1.597582 -1.298418 2.134004 6 1 0 0.121539 -0.931722 1.746891 7 1 0 -2.176275 1.062965 1.834722 8 1 0 -0.388249 1.266467 2.018093 9 6 0 -2.309606 -0.745873 -0.656253 10 6 0 -2.349205 0.598614 -0.722552 11 1 0 -1.238233 2.388820 -0.093468 12 1 0 -1.097396 -2.432324 -0.014167 13 1 0 -3.098526 -1.425524 -0.991728 14 1 0 -3.131387 1.200441 -1.191679 15 6 0 1.462778 -1.096726 -0.238392 16 8 0 2.265878 0.049790 -0.312402 17 6 0 1.404050 1.155309 -0.236741 18 6 0 0.066955 0.772751 -0.818466 19 6 0 0.098525 -0.783175 -0.811529 20 1 0 0.022894 1.129099 -1.883556 21 1 0 0.074399 -1.164512 -1.866517 22 8 0 1.950567 -2.061872 0.324746 23 8 0 1.840716 2.141383 0.330733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3257445 0.8865036 0.6846773 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 475.4636442183 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 -0.012210 -0.000193 0.017402 Ang= -2.44 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) = -0.144688745700 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9969 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 -0.000725621 -0.014022905 0.000083134 2 6 0.010518031 0.001534561 0.009242812 3 6 0.002878985 0.007094902 0.020730826 4 6 -0.003914088 0.003570552 -0.025456607 5 1 0.003708678 -0.001610531 -0.002221464 6 1 0.001780797 0.002198143 0.003059573 7 1 -0.000958491 0.005480629 0.002617750 8 1 -0.000028775 -0.000865737 -0.002230901 9 6 0.004270460 -0.004007744 0.002662286 10 6 -0.002872960 0.003329926 0.000282954 11 1 -0.001316967 0.000840836 -0.000370144 12 1 -0.001903020 0.000514952 0.001097369 13 1 -0.000923572 -0.000100174 -0.001844899 14 1 0.000731327 0.000037190 0.001771438 15 6 0.001535006 0.003041779 0.000702607 16 8 -0.005942409 -0.001167873 0.013398284 17 6 0.002599703 -0.002507436 0.001613797 18 6 0.003717658 -0.001293915 -0.001556958 19 6 -0.010717689 -0.001863583 -0.010254099 20 1 -0.000868045 -0.002731579 0.000564385 21 1 0.001261885 0.002036197 0.000141438 22 8 -0.001513805 0.001988699 -0.007283072 23 8 -0.001317087 -0.001496887 -0.006750511 ------------------------------------------------------------------- Cartesian Forces: Max 0.025456607 RMS 0.005807502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019966892 RMS 0.002818397 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 --- 0.00100 0.00377 0.00620 0.01071 0.01405 Eigenvalues --- 0.01430 0.01700 0.02287 0.02450 0.02621 Eigenvalues --- 0.03239 0.03430 0.03491 0.03763 0.03913 Eigenvalues --- 0.04061 0.04235 0.04632 0.04798 0.04908 Eigenvalues --- 0.05170 0.05467 0.06253 0.06493 0.06757 Eigenvalues --- 0.07312 0.08116 0.08274 0.08347 0.09622 Eigenvalues --- 0.10400 0.10483 0.10926 0.13662 0.14634 Eigenvalues --- 0.17109 0.17580 0.21717 0.24036 0.24947 Eigenvalues --- 0.27265 0.29186 0.30985 0.31591 0.32413 Eigenvalues --- 0.32545 0.33368 0.37462 0.37748 0.37795 Eigenvalues --- 0.38465 0.39672 0.40003 0.40523 0.41406 Eigenvalues --- 0.41722 0.42486 0.42639 0.47491 0.60402 Eigenvalues --- 0.76631 1.34046 1.35119 Eigenvectors required to have negative eigenvalues: D13 D12 D15 D5 D4 1 0.30159 0.26501 0.26019 -0.23996 -0.23443 D11 D14 D8 D7 D6 1 0.22798 0.22362 -0.21879 -0.21326 -0.21273 RFO step: Lambda0=8.561433840D-03 Lambda=-1.35536136D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10635757 RMS(Int)= 0.01803450 Iteration 2 RMS(Cart)= 0.01707907 RMS(Int)= 0.00168574 Iteration 3 RMS(Cart)= 0.00042696 RMS(Int)= 0.00163083 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00163083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90563 -0.00275 0.00000 0.00854 0.00874 2.91437 R2 2.91019 -0.01141 0.00000 -0.03640 -0.03663 2.87355 R3 2.10585 -0.00016 0.00000 -0.00138 -0.00138 2.10448 R4 2.12678 -0.00057 0.00000 0.00445 0.00445 2.13124 R5 2.84238 0.00045 0.00000 0.00905 0.00919 2.85157 R6 2.11321 0.00049 0.00000 -0.00323 -0.00323 2.10999 R7 2.86096 0.01218 0.00000 0.03400 0.03372 2.89468 R8 2.98218 -0.01997 0.00000 -0.04558 -0.04588 2.93630 R9 2.84994 -0.00157 0.00000 0.00840 0.00905 2.85899 R10 2.11017 -0.00088 0.00000 -0.00120 -0.00120 2.10897 R11 2.88524 0.00051 0.00000 0.00879 0.00861 2.89385 R12 2.11244 -0.00145 0.00000 0.00772 0.00772 2.12016 R13 2.11145 -0.00065 0.00000 -0.00107 -0.00107 2.11038 R14 2.54490 -0.00501 0.00000 -0.00324 -0.00229 2.54261 R15 2.06738 -0.00031 0.00000 -0.00015 -0.00015 2.06724 R16 2.06498 -0.00023 0.00000 -0.00175 -0.00175 2.06323 R17 2.64895 0.00454 0.00000 -0.00086 -0.00090 2.64805 R18 2.85842 0.00256 0.00000 -0.00215 -0.00291 2.85551 R19 2.30405 -0.00131 0.00000 0.00005 0.00005 2.30410 R20 2.65279 0.00484 0.00000 -0.00114 -0.00042 2.65237 R21 2.84878 0.00231 0.00000 -0.00011 0.00045 2.84923 R22 2.30287 -0.00101 0.00000 0.00041 0.00041 2.30328 R23 2.94091 0.00060 0.00000 0.00602 0.00482 2.94573 R24 2.12402 0.00014 0.00000 0.00190 0.00190 2.12593 R25 2.12037 0.00074 0.00000 -0.00257 -0.00257 2.11780 A1 1.92312 -0.00133 0.00000 -0.00456 -0.01317 1.90995 A2 1.95479 -0.00064 0.00000 0.01604 0.01878 1.97357 A3 1.87790 0.00140 0.00000 0.00438 0.00580 1.88370 A4 1.96205 0.00015 0.00000 0.02918 0.03260 1.99466 A5 1.87470 0.00075 0.00000 -0.02264 -0.02107 1.85363 A6 1.86662 -0.00015 0.00000 -0.02589 -0.02677 1.83985 A7 1.90902 -0.00234 0.00000 0.03341 0.03108 1.94010 A8 1.94138 0.00195 0.00000 0.00337 0.00518 1.94656 A9 1.87020 -0.00209 0.00000 -0.02096 -0.02198 1.84822 A10 1.93967 -0.00006 0.00000 -0.01366 -0.01323 1.92644 A11 1.85343 0.00223 0.00000 -0.03430 -0.03358 1.81985 A12 1.94673 0.00019 0.00000 0.03085 0.03121 1.97794 A13 1.82644 -0.00096 0.00000 -0.03570 -0.03637 1.79007 A14 1.91916 0.00080 0.00000 0.01634 0.01855 1.93772 A15 1.94183 -0.00027 0.00000 0.03958 0.03651 1.97834 A16 1.97141 -0.00041 0.00000 0.01149 0.01151 1.98292 A17 1.85060 0.00264 0.00000 -0.01497 -0.01375 1.83685 A18 1.95017 -0.00171 0.00000 -0.01745 -0.01751 1.93266 A19 1.89332 0.00626 0.00000 -0.00473 -0.01288 1.88044 A20 1.91333 -0.00010 0.00000 0.03318 0.03466 1.94799 A21 1.84729 0.00195 0.00000 0.01279 0.01633 1.86362 A22 1.93103 -0.00238 0.00000 0.04074 0.04242 1.97344 A23 1.88584 0.00065 0.00000 -0.03358 -0.03565 1.85019 A24 2.00696 -0.00132 0.00000 0.01034 0.00822 2.01519 A25 2.08125 0.00082 0.00000 -0.00643 -0.00600 2.07524 A26 2.19435 0.00048 0.00000 -0.00213 -0.00169 2.19266 A27 1.98586 0.00125 0.00000 -0.01217 -0.01382 1.97205 A28 2.09294 -0.00054 0.00000 0.00559 0.00627 2.09921 A29 2.20437 -0.00070 0.00000 0.00670 0.00733 2.21170 A30 1.90411 0.00015 0.00000 0.02184 0.01751 1.92162 A31 2.02932 -0.00024 0.00000 -0.00710 -0.00518 2.02414 A32 2.34610 0.00005 0.00000 -0.01218 -0.01025 2.33585 A33 1.86455 -0.00058 0.00000 0.02957 0.02492 1.88947 A34 1.90062 0.00094 0.00000 0.01797 0.01555 1.91618 A35 2.02901 -0.00031 0.00000 -0.00655 -0.00583 2.02319 A36 2.35020 -0.00059 0.00000 -0.00790 -0.00716 2.34305 A37 2.03251 -0.00057 0.00000 0.00381 0.00554 2.03806 A38 1.92073 0.00024 0.00000 0.02463 0.02247 1.94320 A39 1.90340 0.00070 0.00000 -0.01565 -0.01536 1.88805 A40 1.80699 0.00033 0.00000 0.00170 0.00044 1.80743 A41 1.89651 -0.00076 0.00000 -0.01164 -0.01207 1.88444 A42 1.89863 0.00006 0.00000 -0.00225 -0.00087 1.89775 A43 2.01104 0.00156 0.00000 -0.00298 -0.00095 2.01009 A44 1.91494 -0.00412 0.00000 -0.03393 -0.03587 1.87907 A45 1.93824 0.00116 0.00000 0.00472 0.00507 1.94331 A46 1.80003 0.00143 0.00000 0.01218 0.01046 1.81049 A47 1.88095 -0.00101 0.00000 0.01005 0.00969 1.89063 A48 1.91257 0.00103 0.00000 0.01161 0.01272 1.92529 A49 3.74061 0.00820 0.00000 0.00806 0.00345 3.74406 A50 2.14506 -0.00305 0.00000 -0.05072 -0.05099 2.09407 D1 -0.80047 -0.00099 0.00000 0.18356 0.18293 -0.61753 D2 -2.94970 -0.00060 0.00000 0.17543 0.17414 -2.77556 D3 1.20155 -0.00066 0.00000 0.14900 0.14696 1.34851 D4 1.39740 -0.00228 0.00000 0.23033 0.23019 1.62759 D5 -0.75183 -0.00189 0.00000 0.22219 0.22139 -0.53044 D6 -2.88377 -0.00195 0.00000 0.19577 0.19422 -2.68955 D7 -2.83924 -0.00196 0.00000 0.21057 0.21175 -2.62749 D8 1.29471 -0.00157 0.00000 0.20244 0.20296 1.49766 D9 -0.83723 -0.00163 0.00000 0.17601 0.17578 -0.66145 D10 -0.21855 0.00066 0.00000 -0.22164 -0.22117 -0.43972 D11 -2.32889 -0.00023 0.00000 -0.28848 -0.28725 -2.61614 D12 -2.41231 0.00241 0.00000 -0.26108 -0.26082 -2.67313 D13 1.76054 0.00152 0.00000 -0.32792 -0.32690 1.43364 D14 1.82222 0.00203 0.00000 -0.23180 -0.23280 1.58941 D15 -0.28812 0.00115 0.00000 -0.29864 -0.29889 -0.58701 D16 1.01405 -0.00247 0.00000 -0.04857 -0.05135 0.96270 D17 -2.09162 -0.00198 0.00000 -0.09970 -0.10127 -2.19289 D18 -3.11888 -0.00166 0.00000 -0.03039 -0.03214 3.13217 D19 0.05863 -0.00118 0.00000 -0.08151 -0.08206 -0.02343 D20 -0.99872 -0.00007 0.00000 -0.02235 -0.02249 -1.02122 D21 2.17879 0.00042 0.00000 -0.07347 -0.07241 2.10637 D22 0.97990 0.00162 0.00000 0.05223 0.05239 1.03229 D23 -1.04167 0.00170 0.00000 0.06227 0.06429 -0.97738 D24 3.12450 0.00239 0.00000 0.06729 0.06887 -3.08981 D25 3.01887 -0.00098 0.00000 0.06373 0.06186 3.08073 D26 0.99729 -0.00091 0.00000 0.07377 0.07377 1.07106 D27 -1.11972 -0.00021 0.00000 0.07878 0.07834 -1.04137 D28 -1.14869 0.00047 0.00000 0.04303 0.04171 -1.10698 D29 3.11292 0.00054 0.00000 0.05307 0.05362 -3.11665 D30 0.99591 0.00124 0.00000 0.05809 0.05819 1.05411 D31 1.11996 -0.00070 0.00000 0.15614 0.15575 1.27571 D32 -1.02510 0.00235 0.00000 0.20686 0.20674 -0.81836 D33 -3.06385 0.00169 0.00000 0.21865 0.21744 -2.84641 D34 -3.04116 -0.00132 0.00000 0.15751 0.15755 -2.88362 D35 1.09696 0.00173 0.00000 0.20823 0.20854 1.30550 D36 -0.94180 0.00107 0.00000 0.22002 0.21924 -0.72255 D37 -0.87106 -0.00313 0.00000 0.17478 0.17576 -0.69530 D38 -3.01612 -0.00008 0.00000 0.22550 0.22675 -2.78937 D39 1.22831 -0.00075 0.00000 0.23729 0.23746 1.46576 D40 -1.00662 0.00109 0.00000 -0.00184 0.00123 -1.00538 D41 2.13977 -0.00023 0.00000 -0.02714 -0.02505 2.11472 D42 -3.09394 0.00095 0.00000 -0.00519 -0.00417 -3.09811 D43 0.05245 -0.00037 0.00000 -0.03049 -0.03045 0.02200 D44 1.04785 0.00152 0.00000 0.01981 0.02007 1.06792 D45 -2.08895 0.00020 0.00000 -0.00549 -0.00621 -2.09516 D46 -1.02297 -0.00016 0.00000 -0.01510 -0.01567 -1.03864 D47 1.02563 0.00007 0.00000 0.00812 0.00603 1.03166 D48 3.10703 0.00071 0.00000 0.01058 0.00885 3.11589 D49 -2.99886 -0.00034 0.00000 0.01606 0.01771 -2.98115 D50 -0.95026 -0.00011 0.00000 0.03927 0.03940 -0.91086 D51 1.13114 0.00053 0.00000 0.04173 0.04223 1.17337 D52 1.12952 -0.00057 0.00000 0.02245 0.02287 1.15239 D53 -3.10507 -0.00034 0.00000 0.04566 0.04457 -3.06050 D54 -1.02366 0.00030 0.00000 0.04812 0.04739 -0.97627 D55 -0.05008 0.00023 0.00000 -0.03091 -0.03077 -0.08085 D56 3.08635 0.00165 0.00000 -0.00371 -0.00246 3.08389 D57 3.05291 -0.00029 0.00000 0.02396 0.02292 3.07582 D58 -0.09384 0.00114 0.00000 0.05116 0.05123 -0.04262 D59 0.50572 -0.00417 0.00000 -0.15804 -0.15790 0.34781 D60 -2.55740 -0.00381 0.00000 -0.18485 -0.18448 -2.74189 D61 -2.38045 0.00533 0.00000 0.16411 0.16621 -2.21424 D62 -0.29425 0.00207 0.00000 0.12905 0.12875 -0.16550 D63 1.72790 0.00349 0.00000 0.15205 0.15242 1.88032 D64 0.66255 0.00486 0.00000 0.19866 0.20011 0.86266 D65 2.74876 0.00160 0.00000 0.16360 0.16264 2.91140 D66 -1.51228 0.00302 0.00000 0.18660 0.18632 -1.32596 D67 -0.51274 0.00394 0.00000 0.12037 0.12033 -0.39241 D68 2.55401 0.00442 0.00000 0.15932 0.15896 2.71297 D69 2.42246 -0.00188 0.00000 -0.00385 -0.00589 2.41657 D70 0.31225 -0.00210 0.00000 -0.03825 -0.03798 0.27427 D71 -1.70399 -0.00200 0.00000 -0.03154 -0.03209 -1.73607 D72 -0.62472 -0.00254 0.00000 -0.05347 -0.05483 -0.67956 D73 -2.73493 -0.00275 0.00000 -0.08788 -0.08692 -2.82185 D74 1.53202 -0.00265 0.00000 -0.08117 -0.08103 1.45099 D75 -0.04359 0.00094 0.00000 -0.08530 -0.08533 -0.12892 D76 -2.19495 0.00039 0.00000 -0.07141 -0.07199 -2.26694 D77 2.08879 0.00040 0.00000 -0.09382 -0.09402 1.99477 D78 2.14056 0.00060 0.00000 -0.06611 -0.06556 2.07499 D79 -0.01080 0.00004 0.00000 -0.05223 -0.05223 -0.06303 D80 -2.01025 0.00005 0.00000 -0.07463 -0.07426 -2.08451 D81 -2.12791 -0.00009 0.00000 -0.07951 -0.07945 -2.20736 D82 2.00392 -0.00064 0.00000 -0.06563 -0.06612 1.93780 D83 0.00447 -0.00063 0.00000 -0.08803 -0.08815 -0.08368 Item Value Threshold Converged? Maximum Force 0.019967 0.000450 NO RMS Force 0.002818 0.000300 NO Maximum Displacement 0.568714 0.001800 NO RMS Displacement 0.114512 0.001200 NO Predicted change in Energy=-8.568864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172220 0.614050 1.207011 2 6 0 1.467280 1.292460 -0.146183 3 6 0 1.508184 -1.286403 -0.355684 4 6 0 1.568865 -0.852158 1.134992 5 1 0 1.604244 1.163351 2.074086 6 1 0 0.056033 0.630633 1.367607 7 1 0 2.625968 -1.010809 1.475755 8 1 0 0.932543 -1.483594 1.800984 9 6 0 2.715312 0.726932 -0.778351 10 6 0 2.724916 -0.608054 -0.945857 11 1 0 1.526562 -2.398291 -0.449855 12 1 0 1.553673 2.400482 -0.038841 13 1 0 3.516656 1.411703 -1.070979 14 1 0 3.506317 -1.200084 -1.426455 15 6 0 -1.053939 1.234815 -0.634764 16 8 0 -1.877551 0.101182 -0.622732 17 6 0 -1.057866 -1.037494 -0.583373 18 6 0 0.313104 -0.698038 -1.111112 19 6 0 0.338376 0.860385 -1.087086 20 1 0 0.368922 -1.043858 -2.180176 21 1 0 0.492995 1.262929 -2.121492 22 8 0 -1.563862 2.269568 -0.239920 23 8 0 -1.563474 -2.041925 -0.113208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542218 0.000000 3 C 2.483266 2.587683 0.000000 4 C 1.520618 2.500223 1.553823 0.000000 5 H 1.113641 2.228233 3.451711 2.223831 0.000000 6 H 1.127803 2.172830 2.958632 2.131066 1.783216 7 H 2.196764 3.046029 2.163229 1.121943 2.475660 8 H 2.193253 3.432766 2.240862 1.116765 2.744465 9 C 2.517049 1.508987 2.385231 2.732900 3.092140 10 C 2.922199 2.415178 1.512910 2.392900 3.676118 11 H 3.456148 3.703698 1.116020 2.214511 4.365960 12 H 2.211107 1.116556 3.700754 3.458002 2.448982 13 H 3.364798 2.251535 3.438805 3.712850 3.689232 14 H 3.959070 3.465480 2.268598 3.230446 4.632224 15 C 2.955211 2.568770 3.605399 3.790329 3.795908 16 O 3.593341 3.582476 3.668775 3.984499 4.530334 17 C 3.302478 3.463551 2.588130 3.144336 4.358055 18 C 2.798812 2.495054 1.531359 2.577919 3.908619 19 C 2.453336 1.531799 2.551882 3.063419 3.418657 20 H 3.855773 3.286625 2.164606 3.530857 4.949398 21 H 3.458515 2.202714 3.263094 4.029364 4.341390 22 O 3.510057 3.186118 4.700618 4.631364 4.076180 23 O 4.034997 4.506071 3.172490 3.575625 5.009240 6 7 8 9 10 6 H 0.000000 7 H 3.051327 0.000000 8 H 2.329387 1.788012 0.000000 9 C 3.418505 2.847582 3.836361 0.000000 10 C 3.742914 2.456870 3.394747 1.345489 0.000000 11 H 3.826226 2.615678 2.501161 3.359770 2.210660 12 H 2.711713 3.883391 4.342443 2.167268 3.353473 13 H 4.304960 3.625982 4.827893 1.093935 2.172999 14 H 4.802371 3.038695 4.137759 2.181541 1.091815 15 C 2.367818 4.799878 4.155566 3.806023 4.215767 16 O 2.824980 5.091351 4.035164 4.637906 4.667990 17 C 2.798168 4.220350 3.137817 4.169903 3.824298 18 C 2.824093 3.484113 3.079140 2.812805 2.419141 19 C 2.481536 3.911853 3.766725 2.400614 2.805679 20 H 3.935554 4.296647 4.044833 3.256740 2.695214 21 H 3.572750 4.760215 4.808577 2.651417 3.140727 22 O 2.809682 5.590983 4.948086 4.580498 5.212742 23 O 3.458060 4.597762 3.194677 5.139746 4.597780 11 12 13 14 15 11 H 0.000000 12 H 4.816419 0.000000 13 H 4.343077 2.428229 0.000000 14 H 2.511747 4.324624 2.635887 0.000000 15 C 4.460116 2.917798 4.594770 5.229861 0.000000 16 O 4.226729 4.171451 5.569188 5.596901 1.401287 17 C 2.923844 4.351589 5.211773 4.644243 2.272893 18 C 2.191027 3.505653 3.836061 3.247783 2.414878 19 C 3.526587 2.224334 3.225783 3.794279 1.511070 20 H 2.483673 4.225214 4.143468 3.230441 3.099223 21 H 4.155377 2.599327 3.204409 3.953431 2.145729 22 O 5.602116 3.126755 5.219028 6.257242 1.219278 23 O 3.128682 5.427441 6.217120 5.304346 3.356884 16 17 18 19 20 16 O 0.000000 17 C 1.403572 0.000000 18 C 2.382486 1.507746 0.000000 19 C 2.387959 2.409391 1.558814 0.000000 20 H 2.963678 2.141388 1.124991 2.195888 0.000000 21 H 3.035692 3.172211 2.213283 1.120690 2.310867 22 O 2.224150 3.363131 3.617827 2.514358 4.298726 23 O 2.225122 1.218842 2.514635 3.604008 3.000441 21 22 23 21 H 0.000000 22 O 2.963832 0.000000 23 O 4.379992 4.313355 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840210 -0.610026 1.473845 2 6 0 -0.977583 -1.353613 0.129731 3 6 0 -1.265358 1.200259 -0.171976 4 6 0 -1.377552 0.804834 1.326495 5 1 0 -1.269353 -1.175933 2.331622 6 1 0 0.259292 -0.506887 1.702750 7 1 0 -2.464986 0.863361 1.596343 8 1 0 -0.852445 1.517257 2.007583 9 6 0 -2.233142 -0.938015 -0.596832 10 6 0 -2.366829 0.383539 -0.811217 11 1 0 -1.389923 2.301185 -0.305938 12 1 0 -0.958272 -2.461117 0.270301 13 1 0 -2.940697 -1.709808 -0.913686 14 1 0 -3.171540 0.877910 -1.359031 15 6 0 1.551069 -1.050407 -0.205773 16 8 0 2.253407 0.161953 -0.183165 17 6 0 1.322012 1.210742 -0.233773 18 6 0 0.029148 0.716859 -0.832005 19 6 0 0.160017 -0.834545 -0.755055 20 1 0 0.007514 1.024402 -1.913926 21 1 0 0.113698 -1.280265 -1.782251 22 8 0 2.136514 -2.015391 0.255419 23 8 0 1.692238 2.274953 0.230945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3182057 0.8834871 0.6751434 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 474.9720858106 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999026 0.029242 0.004390 -0.032750 Ang= 5.06 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) = -0.145192588243 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9969 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 -0.004609622 -0.002668733 -0.002228016 2 6 0.004598467 -0.001479758 0.002880665 3 6 0.004806899 0.004345175 0.007485399 4 6 -0.001699059 -0.002577663 -0.007013642 5 1 0.007018017 -0.001662263 -0.002414046 6 1 0.000265683 0.003757689 0.002607340 7 1 -0.000425115 0.001727648 0.002011516 8 1 -0.003669919 0.000379517 -0.003749192 9 6 0.002907462 -0.000389594 0.002483069 10 6 -0.002218282 0.002035220 -0.000955161 11 1 -0.000183431 0.000330431 -0.000064503 12 1 -0.004326008 0.000348995 0.000064396 13 1 -0.000299038 -0.000028043 -0.000600288 14 1 0.000528012 -0.000025966 0.001026546 15 6 0.001538325 0.000068224 0.001417850 16 8 -0.000339916 -0.000130898 0.009545491 17 6 0.001571971 -0.000303387 0.001169521 18 6 -0.000380057 -0.000492006 -0.002059928 19 6 -0.003105989 -0.002572102 -0.003094918 20 1 -0.000764112 -0.002001940 0.000453843 21 1 0.001287688 0.001740487 0.000737561 22 8 -0.001205954 0.000762933 -0.005177484 23 8 -0.001296023 -0.001163966 -0.004526022 ------------------------------------------------------------------- Cartesian Forces: Max 0.009545491 RMS 0.002882638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007799186 RMS 0.001415285 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 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00132 0.00317 0.00446 0.00938 0.01330 Eigenvalues --- 0.01420 0.01529 0.02311 0.02456 0.02644 Eigenvalues --- 0.03235 0.03480 0.03520 0.03813 0.03915 Eigenvalues --- 0.04053 0.04298 0.04631 0.04826 0.04908 Eigenvalues --- 0.05170 0.05461 0.06243 0.06471 0.06781 Eigenvalues --- 0.07329 0.08166 0.08336 0.08915 0.09661 Eigenvalues --- 0.10373 0.10496 0.10921 0.13670 0.14556 Eigenvalues --- 0.17133 0.17575 0.21822 0.24123 0.25016 Eigenvalues --- 0.27789 0.29898 0.31031 0.32090 0.32553 Eigenvalues --- 0.32763 0.33752 0.37459 0.37746 0.37794 Eigenvalues --- 0.38536 0.39707 0.40036 0.40536 0.41402 Eigenvalues --- 0.41730 0.42640 0.43038 0.47606 0.60454 Eigenvalues --- 0.76558 1.34092 1.35123 Eigenvectors required to have negative eigenvalues: D60 D66 D65 D68 D64 1 0.28639 -0.26190 -0.23880 -0.23856 -0.22559 D59 D67 D74 D15 D63 1 0.21956 -0.19391 0.18439 -0.18354 -0.17785 RFO step: Lambda0=1.090195769D-02 Lambda=-4.50975021D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.970 Iteration 1 RMS(Cart)= 0.06661982 RMS(Int)= 0.02397550 Iteration 2 RMS(Cart)= 0.02138190 RMS(Int)= 0.00206013 Iteration 3 RMS(Cart)= 0.00099051 RMS(Int)= 0.00179140 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00179140 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00179140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91437 -0.00341 0.00000 -0.00255 -0.00257 2.91180 R2 2.87355 -0.00242 0.00000 -0.03019 -0.02967 2.84389 R3 2.10448 0.00002 0.00000 0.00575 0.00575 2.11022 R4 2.13124 0.00016 0.00000 -0.00293 -0.00293 2.12831 R5 2.85157 0.00032 0.00000 -0.00248 -0.00197 2.84960 R6 2.10999 0.00002 0.00000 -0.00322 -0.00322 2.10677 R7 2.89468 0.00216 0.00000 0.02839 0.02757 2.92226 R8 2.93630 -0.00780 0.00000 -0.09041 -0.08979 2.84651 R9 2.85899 -0.00042 0.00000 0.00117 0.00158 2.86056 R10 2.10897 -0.00033 0.00000 -0.00068 -0.00068 2.10830 R11 2.89385 -0.00013 0.00000 0.00274 0.00235 2.89620 R12 2.12016 -0.00003 0.00000 0.01245 0.01245 2.13262 R13 2.11038 -0.00036 0.00000 -0.00754 -0.00754 2.10284 R14 2.54261 -0.00134 0.00000 0.00424 0.00533 2.54794 R15 2.06724 -0.00008 0.00000 0.00026 0.00026 2.06750 R16 2.06323 -0.00006 0.00000 -0.00092 -0.00092 2.06231 R17 2.64805 0.00147 0.00000 0.01372 0.01291 2.66095 R18 2.85551 0.00022 0.00000 -0.00342 -0.00461 2.85090 R19 2.30410 -0.00052 0.00000 -0.00211 -0.00211 2.30199 R20 2.65237 0.00099 0.00000 0.01381 0.01434 2.66671 R21 2.84923 0.00018 0.00000 0.00518 0.00646 2.85569 R22 2.30328 -0.00025 0.00000 -0.00252 -0.00252 2.30076 R23 2.94573 -0.00054 0.00000 -0.00713 -0.00870 2.93703 R24 2.12593 0.00015 0.00000 0.00678 0.00678 2.13271 R25 2.11780 0.00012 0.00000 -0.00055 -0.00055 2.11724 A1 1.90995 0.00002 0.00000 -0.00918 -0.00975 1.90020 A2 1.97357 -0.00082 0.00000 -0.02025 -0.02266 1.95091 A3 1.88370 -0.00049 0.00000 -0.01651 -0.01622 1.86749 A4 1.99466 -0.00081 0.00000 -0.05016 -0.05103 1.94363 A5 1.85363 0.00138 0.00000 0.06883 0.06877 1.92241 A6 1.83985 0.00093 0.00000 0.03705 0.03780 1.87765 A7 1.94010 -0.00029 0.00000 0.02510 0.02447 1.96457 A8 1.94656 0.00044 0.00000 -0.01939 -0.02124 1.92532 A9 1.84822 -0.00196 0.00000 -0.08123 -0.08118 1.76705 A10 1.92644 0.00027 0.00000 0.05032 0.05048 1.97692 A11 1.81985 0.00145 0.00000 0.01776 0.01776 1.83761 A12 1.97794 0.00006 0.00000 0.00587 0.00299 1.98093 A13 1.79007 0.00049 0.00000 0.00779 0.00799 1.79807 A14 1.93772 0.00035 0.00000 0.00180 -0.00006 1.93765 A15 1.97834 -0.00158 0.00000 -0.03565 -0.03608 1.94226 A16 1.98292 -0.00001 0.00000 0.05092 0.05138 2.03429 A17 1.83685 0.00137 0.00000 0.01007 0.00986 1.84670 A18 1.93266 -0.00053 0.00000 -0.03019 -0.03090 1.90176 A19 1.88044 0.00198 0.00000 0.02336 0.02294 1.90338 A20 1.94799 0.00013 0.00000 0.06062 0.05922 2.00721 A21 1.86362 0.00183 0.00000 0.03824 0.03848 1.90210 A22 1.97344 -0.00156 0.00000 0.01260 0.00899 1.98243 A23 1.85019 0.00059 0.00000 0.01315 0.01328 1.86347 A24 2.01519 -0.00063 0.00000 0.00781 0.00648 2.02167 A25 2.07524 0.00038 0.00000 -0.00079 -0.00242 2.07282 A26 2.19266 0.00025 0.00000 -0.00835 -0.00989 2.18277 A27 1.97205 0.00046 0.00000 -0.00199 -0.00193 1.97012 A28 2.09921 -0.00016 0.00000 0.00337 0.00334 2.10255 A29 2.21170 -0.00031 0.00000 -0.00133 -0.00137 2.21033 A30 1.92162 0.00003 0.00000 -0.02788 -0.03939 1.88223 A31 2.02414 -0.00008 0.00000 0.00315 0.00612 2.03026 A32 2.33585 0.00006 0.00000 0.01857 0.02083 2.35668 A33 1.88947 0.00021 0.00000 -0.03390 -0.04478 1.84469 A34 1.91618 -0.00011 0.00000 -0.02564 -0.03237 1.88381 A35 2.02319 0.00009 0.00000 0.00917 0.01188 2.03506 A36 2.34305 0.00003 0.00000 0.01435 0.01685 2.35990 A37 2.03806 -0.00108 0.00000 0.01511 0.01749 2.05555 A38 1.94320 -0.00016 0.00000 0.01661 0.01643 1.95964 A39 1.88805 0.00088 0.00000 0.02480 0.02470 1.91275 A40 1.80743 0.00075 0.00000 -0.00353 -0.00695 1.80048 A41 1.88444 -0.00026 0.00000 -0.03288 -0.03306 1.85137 A42 1.89775 -0.00012 0.00000 -0.02595 -0.02561 1.87215 A43 2.01009 -0.00004 0.00000 -0.01374 -0.01107 1.99902 A44 1.87907 -0.00049 0.00000 -0.00942 -0.00924 1.86983 A45 1.94331 -0.00002 0.00000 0.03567 0.03449 1.97780 A46 1.81049 0.00024 0.00000 -0.00198 -0.00645 1.80404 A47 1.89063 0.00029 0.00000 0.01933 0.01974 1.91037 A48 1.92529 0.00003 0.00000 -0.03556 -0.03404 1.89124 A49 3.74406 0.00380 0.00000 0.06159 0.06142 3.80548 A50 2.09407 -0.00157 0.00000 -0.14953 -0.14953 1.94454 D1 -0.61753 -0.00113 0.00000 0.07375 0.07334 -0.54419 D2 -2.77556 -0.00158 0.00000 0.00418 0.00458 -2.77098 D3 1.34851 -0.00062 0.00000 0.06262 0.06109 1.40960 D4 1.62759 -0.00286 0.00000 -0.01736 -0.01726 1.61033 D5 -0.53044 -0.00331 0.00000 -0.08693 -0.08603 -0.61647 D6 -2.68955 -0.00235 0.00000 -0.02848 -0.02952 -2.71907 D7 -2.62749 -0.00250 0.00000 0.00611 0.00601 -2.62148 D8 1.49766 -0.00295 0.00000 -0.06346 -0.06276 1.43490 D9 -0.66145 -0.00199 0.00000 -0.00501 -0.00625 -0.66770 D10 -0.43972 0.00110 0.00000 -0.06149 -0.06142 -0.50113 D11 -2.61614 0.00159 0.00000 -0.13406 -0.13501 -2.75115 D12 -2.67313 0.00285 0.00000 0.01389 0.01314 -2.65999 D13 1.43364 0.00334 0.00000 -0.05868 -0.06045 1.37318 D14 1.58941 0.00127 0.00000 -0.04846 -0.04792 1.54149 D15 -0.58701 0.00176 0.00000 -0.12103 -0.12151 -0.70852 D16 0.96270 -0.00085 0.00000 -0.07058 -0.07128 0.89142 D17 -2.19289 -0.00087 0.00000 -0.16760 -0.16815 -2.36104 D18 3.13217 -0.00030 0.00000 -0.04131 -0.04153 3.09064 D19 -0.02343 -0.00032 0.00000 -0.13834 -0.13840 -0.16183 D20 -1.02122 0.00078 0.00000 0.00308 0.00293 -1.01828 D21 2.10637 0.00076 0.00000 -0.09394 -0.09393 2.01244 D22 1.03229 -0.00042 0.00000 -0.04851 -0.05043 0.98186 D23 -0.97738 -0.00037 0.00000 -0.03189 -0.03029 -1.00767 D24 -3.08981 -0.00007 0.00000 -0.00358 -0.00284 -3.09266 D25 3.08073 -0.00094 0.00000 -0.04744 -0.05022 3.03051 D26 1.07106 -0.00089 0.00000 -0.03082 -0.03008 1.04098 D27 -1.04137 -0.00059 0.00000 -0.00251 -0.00263 -1.04400 D28 -1.10698 0.00036 0.00000 0.02846 0.02604 -1.08094 D29 -3.11665 0.00041 0.00000 0.04508 0.04619 -3.07046 D30 1.05411 0.00070 0.00000 0.07339 0.07363 1.12774 D31 1.27571 -0.00137 0.00000 0.02463 0.02428 1.29999 D32 -0.81836 0.00020 0.00000 0.17417 0.17381 -0.64455 D33 -2.84641 -0.00081 0.00000 0.12748 0.12689 -2.71952 D34 -2.88362 -0.00091 0.00000 0.09031 0.09050 -2.79311 D35 1.30550 0.00066 0.00000 0.23984 0.24003 1.54553 D36 -0.72255 -0.00035 0.00000 0.19315 0.19311 -0.52944 D37 -0.69530 -0.00258 0.00000 0.02361 0.02368 -0.67162 D38 -2.78937 -0.00101 0.00000 0.17315 0.17322 -2.61616 D39 1.46576 -0.00202 0.00000 0.12646 0.12629 1.59206 D40 -1.00538 0.00090 0.00000 0.00886 0.00941 -0.99597 D41 2.11472 0.00035 0.00000 0.01091 0.01128 2.12600 D42 -3.09811 0.00017 0.00000 -0.02413 -0.02391 -3.12202 D43 0.02200 -0.00038 0.00000 -0.02208 -0.02205 -0.00005 D44 1.06792 -0.00009 0.00000 -0.02335 -0.02332 1.04460 D45 -2.09516 -0.00064 0.00000 -0.02130 -0.02145 -2.11661 D46 -1.03864 0.00076 0.00000 -0.02622 -0.02481 -1.06344 D47 1.03166 0.00086 0.00000 -0.00695 -0.00780 1.02386 D48 3.11589 0.00116 0.00000 -0.01319 -0.01339 3.10250 D49 -2.98115 0.00013 0.00000 -0.02475 -0.02308 -3.00423 D50 -0.91086 0.00022 0.00000 -0.00547 -0.00607 -0.91693 D51 1.17337 0.00053 0.00000 -0.01172 -0.01166 1.16171 D52 1.15239 -0.00043 0.00000 -0.07557 -0.07355 1.07883 D53 -3.06050 -0.00033 0.00000 -0.05630 -0.05655 -3.11705 D54 -0.97627 -0.00002 0.00000 -0.06254 -0.06214 -1.03841 D55 -0.08085 0.00004 0.00000 0.01712 0.01740 -0.06345 D56 3.08389 0.00063 0.00000 0.01485 0.01533 3.09922 D57 3.07582 0.00007 0.00000 0.12154 0.12109 -3.08627 D58 -0.04262 0.00065 0.00000 0.11927 0.11902 0.07640 D59 0.34781 -0.00271 0.00000 0.25862 0.25634 0.60415 D60 -2.74189 -0.00294 0.00000 0.35924 0.35640 -2.38549 D61 -2.21424 0.00211 0.00000 -0.18372 -0.18186 -2.39610 D62 -0.16550 0.00165 0.00000 -0.20364 -0.20276 -0.36826 D63 1.88032 0.00193 0.00000 -0.23669 -0.23630 1.64402 D64 0.86266 0.00239 0.00000 -0.31028 -0.31033 0.55233 D65 2.91140 0.00193 0.00000 -0.33019 -0.33123 2.58017 D66 -1.32596 0.00221 0.00000 -0.36324 -0.36477 -1.69073 D67 -0.39241 0.00273 0.00000 -0.20561 -0.20404 -0.59645 D68 2.71297 0.00294 0.00000 -0.25475 -0.25326 2.45971 D69 2.41657 -0.00178 0.00000 0.10157 0.10045 2.51702 D70 0.27427 -0.00149 0.00000 0.07380 0.07373 0.34800 D71 -1.73607 -0.00159 0.00000 0.11861 0.11851 -1.61757 D72 -0.67956 -0.00205 0.00000 0.16372 0.16350 -0.51606 D73 -2.82185 -0.00175 0.00000 0.13595 0.13678 -2.68508 D74 1.45099 -0.00186 0.00000 0.18076 0.18155 1.63254 D75 -0.12892 0.00066 0.00000 0.02684 0.02715 -0.10177 D76 -2.26694 0.00082 0.00000 0.04846 0.04767 -2.21926 D77 1.99477 0.00034 0.00000 0.04316 0.04324 2.03801 D78 2.07499 -0.00026 0.00000 0.05272 0.05383 2.12882 D79 -0.06303 -0.00010 0.00000 0.07434 0.07435 0.01132 D80 -2.08451 -0.00058 0.00000 0.06904 0.06992 -2.01459 D81 -2.20736 -0.00024 0.00000 0.00272 0.00331 -2.20405 D82 1.93780 -0.00008 0.00000 0.02434 0.02383 1.96164 D83 -0.08368 -0.00056 0.00000 0.01903 0.01940 -0.06427 Item Value Threshold Converged? Maximum Force 0.007799 0.000450 NO RMS Force 0.001415 0.000300 NO Maximum Displacement 0.617141 0.001800 NO RMS Displacement 0.081623 0.001200 NO Predicted change in Energy= 8.374623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108983 0.604834 1.158967 2 6 0 1.505176 1.297895 -0.158965 3 6 0 1.518300 -1.291320 -0.341374 4 6 0 1.529279 -0.838801 1.095311 5 1 0 1.551219 1.118478 2.046421 6 1 0 -0.011426 0.679153 1.246200 7 1 0 2.596389 -0.803211 1.460818 8 1 0 0.977647 -1.519955 1.780876 9 6 0 2.749941 0.707231 -0.771808 10 6 0 2.754718 -0.633375 -0.915661 11 1 0 1.467618 -2.403704 -0.410177 12 1 0 1.567350 2.401335 -0.012488 13 1 0 3.518985 1.383436 -1.156924 14 1 0 3.542952 -1.237019 -1.368762 15 6 0 -1.028416 1.219850 -0.582815 16 8 0 -1.870056 0.113292 -0.806336 17 6 0 -1.058972 -1.026623 -0.621652 18 6 0 0.332890 -0.690601 -1.104792 19 6 0 0.347747 0.863445 -1.087909 20 1 0 0.375331 -1.014280 -2.185128 21 1 0 0.464298 1.226727 -2.141346 22 8 0 -1.492930 2.125360 0.086657 23 8 0 -1.571545 -1.974368 -0.054748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540859 0.000000 3 C 2.452338 2.595665 0.000000 4 C 1.504920 2.477752 1.506306 0.000000 5 H 1.116682 2.213152 3.392606 2.176244 0.000000 6 H 1.126254 2.158103 2.956893 2.168115 1.809757 7 H 2.070285 2.868639 2.156020 1.128532 2.264553 8 H 2.217826 3.461438 2.201937 1.112776 2.713085 9 C 2.535965 1.507946 2.386717 2.714104 3.090061 10 C 2.923300 2.421518 1.513746 2.363875 3.645728 11 H 3.412057 3.710303 1.115662 2.172375 4.295071 12 H 2.193130 1.114855 3.707596 3.424492 2.425920 13 H 3.431862 2.249148 3.438340 3.737623 3.768783 14 H 3.963084 3.470148 2.271055 3.207040 4.602048 15 C 2.824982 2.569985 3.584694 3.687269 3.684790 16 O 3.602597 3.635184 3.697307 4.009766 4.566591 17 C 3.245348 3.491750 2.605945 3.111637 4.305018 18 C 2.721227 2.494585 1.532601 2.508737 3.832394 19 C 2.386380 1.546391 2.563302 3.010001 3.367108 20 H 3.787182 3.275368 2.186906 3.481906 4.882354 21 H 3.419713 2.240162 3.269767 3.984537 4.327876 22 O 3.198718 3.119882 4.574321 4.351710 3.757836 23 O 3.912879 4.492747 3.177397 3.496750 4.871578 6 7 8 9 10 6 H 0.000000 7 H 3.007351 0.000000 8 H 2.469863 1.799023 0.000000 9 C 3.420276 2.699932 3.823294 0.000000 10 C 3.748056 2.387795 3.348928 1.348310 0.000000 11 H 3.799363 2.708564 2.412840 3.384235 2.246376 12 H 2.653816 3.674052 4.352059 2.201153 3.381572 13 H 4.328373 3.533438 4.849613 1.094073 2.170217 14 H 4.810753 3.015077 4.071985 2.182963 1.091329 15 C 2.161462 4.626923 4.137373 3.817653 4.225794 16 O 2.826236 5.092062 4.179782 4.658147 4.685937 17 C 2.737863 4.212868 3.187999 4.187675 3.845168 18 C 2.742616 3.423224 3.070932 2.811930 2.429876 19 C 2.368762 3.785517 3.782499 2.427933 2.839656 20 H 3.845947 4.274409 4.043227 3.255741 2.723623 21 H 3.464335 4.652101 4.815768 2.714714 3.195044 22 O 2.372954 5.214151 4.718311 4.555217 5.163117 23 O 3.341798 4.586962 3.174018 5.136184 4.610422 11 12 13 14 15 11 H 0.000000 12 H 4.822499 0.000000 13 H 4.371289 2.480872 0.000000 14 H 2.566525 4.356615 2.629113 0.000000 15 C 4.403423 2.908467 4.586416 5.248935 0.000000 16 O 4.199081 4.204890 5.547787 5.607167 1.408117 17 C 2.885261 4.361141 5.201211 4.666921 2.247017 18 C 2.169060 3.503867 3.802045 3.266918 2.403214 19 C 3.519615 2.238095 3.214328 3.834079 1.508631 20 H 2.504804 4.219917 4.085194 3.278703 3.086948 21 H 4.145314 2.669918 3.213216 4.018089 2.158069 22 O 5.433609 3.074298 5.216918 6.227675 1.218160 23 O 3.089850 5.385279 6.197027 5.331829 3.282815 16 17 18 19 20 16 O 0.000000 17 C 1.411160 0.000000 18 C 2.363957 1.511164 0.000000 19 C 2.358106 2.401793 1.554208 0.000000 20 H 2.866051 2.121753 1.128581 2.174971 0.000000 21 H 2.910533 3.115672 2.183543 1.120396 2.243200 22 O 2.233401 3.259604 3.561293 2.521929 4.302179 23 O 2.238820 1.217510 2.525376 3.578308 3.041482 21 22 23 21 H 0.000000 22 O 3.098755 0.000000 23 O 4.329614 4.102919 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750562 -0.653438 1.401729 2 6 0 -1.042211 -1.343097 0.055045 3 6 0 -1.233422 1.242128 -0.077337 4 6 0 -1.270294 0.757884 1.348533 5 1 0 -1.190535 -1.216860 2.259610 6 1 0 0.367822 -0.650192 1.534606 7 1 0 -2.346073 0.638659 1.668016 8 1 0 -0.797194 1.460845 2.069846 9 6 0 -2.300180 -0.828449 -0.598064 10 6 0 -2.395164 0.511341 -0.715877 11 1 0 -1.259830 2.356571 -0.122285 12 1 0 -1.031053 -2.451175 0.177276 13 1 0 -3.002511 -1.548599 -1.028310 14 1 0 -3.205571 1.067673 -1.189938 15 6 0 1.494394 -1.076413 -0.260133 16 8 0 2.262959 0.091681 -0.426438 17 6 0 1.365444 1.166892 -0.253928 18 6 0 0.022016 0.744093 -0.801701 19 6 0 0.117885 -0.807093 -0.815702 20 1 0 0.000407 1.088085 -1.876363 21 1 0 0.070552 -1.154015 -1.879982 22 8 0 1.995025 -1.961543 0.410560 23 8 0 1.785334 2.135602 0.352394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3651112 0.8869831 0.6925012 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 477.4107272156 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999684 -0.016577 -0.009064 0.016577 Ang= -2.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.126440318994 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9973 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 -0.000433543 0.011602718 0.008280918 2 6 -0.008624099 -0.005502173 -0.003763878 3 6 -0.002006482 -0.002227496 -0.014975371 4 6 0.009679272 0.001726432 0.025451391 5 1 0.001420864 0.000509895 -0.000652009 6 1 0.003532064 -0.001019776 0.011837697 7 1 0.001995768 -0.010962949 0.002507402 8 1 -0.006443715 0.001463955 -0.001122493 9 6 -0.004187581 0.000152526 -0.003133124 10 6 -0.003537643 0.003318244 -0.004140574 11 1 0.005060291 -0.001025777 -0.002965341 12 1 -0.000593881 0.000099238 -0.003383334 13 1 0.001589849 0.000099620 0.003346709 14 1 0.000197244 -0.000111896 0.000392445 15 6 -0.000495379 -0.002130807 -0.001311213 16 8 -0.006476472 -0.002927725 0.015840612 17 6 0.003309542 0.001990774 0.002623215 18 6 -0.003835096 -0.006678903 -0.012677286 19 6 0.011007196 0.005590255 -0.008660744 20 1 0.002296267 -0.003788394 0.002125550 21 1 0.002151306 0.005385156 0.002625460 22 8 -0.003891971 0.006582423 -0.010440183 23 8 -0.001713802 -0.002145337 -0.007805848 ------------------------------------------------------------------- Cartesian Forces: Max 0.025451391 RMS 0.006414061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025669578 RMS 0.004320492 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00232 0.00303 0.00469 0.00914 0.01379 Eigenvalues --- 0.01419 0.01506 0.02379 0.02454 0.02638 Eigenvalues --- 0.03221 0.03447 0.03540 0.03809 0.03890 Eigenvalues --- 0.04042 0.04302 0.04606 0.04867 0.04932 Eigenvalues --- 0.05143 0.05433 0.06053 0.06446 0.06917 Eigenvalues --- 0.07385 0.08186 0.08329 0.09076 0.10078 Eigenvalues --- 0.10214 0.10480 0.10860 0.13536 0.14404 Eigenvalues --- 0.17023 0.17415 0.21776 0.24461 0.24955 Eigenvalues --- 0.27638 0.28915 0.30868 0.31848 0.32285 Eigenvalues --- 0.32518 0.33997 0.37485 0.37742 0.37815 Eigenvalues --- 0.38418 0.39639 0.39971 0.40532 0.41406 Eigenvalues --- 0.41693 0.42042 0.42632 0.47720 0.60420 Eigenvalues --- 0.76526 1.34014 1.35117 Eigenvectors required to have negative eigenvalues: D66 D64 D65 D60 D63 1 -0.31486 -0.27237 -0.26159 0.24435 -0.22574 D61 D59 D48 D62 D46 1 -0.18325 0.17734 -0.17452 -0.17246 -0.16921 RFO step: Lambda0=1.069260726D-02 Lambda=-2.01740773D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.13797395 RMS(Int)= 0.00858248 Iteration 2 RMS(Cart)= 0.01081123 RMS(Int)= 0.00138471 Iteration 3 RMS(Cart)= 0.00007319 RMS(Int)= 0.00138273 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00138273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91180 0.01606 0.00000 0.02397 0.02587 2.93767 R2 2.84389 0.01152 0.00000 0.06002 0.06099 2.90488 R3 2.11022 0.00028 0.00000 0.00168 0.00168 2.11191 R4 2.12831 -0.00266 0.00000 -0.01616 -0.01616 2.11215 R5 2.84960 -0.00167 0.00000 0.00760 0.00815 2.85776 R6 2.10677 -0.00038 0.00000 0.00290 0.00290 2.10967 R7 2.92226 0.00332 0.00000 -0.04625 -0.04451 2.87774 R8 2.84651 0.02567 0.00000 0.06823 0.06673 2.91324 R9 2.86056 -0.00242 0.00000 -0.00583 -0.00642 2.85415 R10 2.10830 0.00098 0.00000 -0.00254 -0.00254 2.10576 R11 2.89620 0.00359 0.00000 0.00902 0.00679 2.90298 R12 2.13262 0.00235 0.00000 0.00987 0.00987 2.14249 R13 2.10284 0.00161 0.00000 -0.00079 -0.00079 2.10205 R14 2.54794 -0.00212 0.00000 -0.00698 -0.00699 2.54095 R15 2.06750 0.00000 0.00000 0.00085 0.00085 2.06834 R16 2.06231 0.00004 0.00000 -0.00076 -0.00076 2.06156 R17 2.66095 0.00345 0.00000 0.01015 0.01109 2.67204 R18 2.85090 0.00582 0.00000 0.01141 0.01087 2.86178 R19 2.30199 0.00064 0.00000 -0.00149 -0.00149 2.30049 R20 2.66671 0.00224 0.00000 0.01146 0.01253 2.67923 R21 2.85569 0.00210 0.00000 -0.00613 -0.00618 2.84950 R22 2.30076 -0.00124 0.00000 -0.00221 -0.00221 2.29855 R23 2.93703 0.00814 0.00000 0.02222 0.02015 2.95718 R24 2.13271 -0.00086 0.00000 0.00067 0.00067 2.13338 R25 2.11724 -0.00050 0.00000 0.00337 0.00337 2.12061 A1 1.90020 -0.00295 0.00000 -0.02344 -0.02390 1.87631 A2 1.95091 0.00145 0.00000 -0.02322 -0.02265 1.92826 A3 1.86749 0.00592 0.00000 0.07309 0.07222 1.93971 A4 1.94363 0.00256 0.00000 -0.00783 -0.00893 1.93470 A5 1.92241 -0.00342 0.00000 -0.00666 -0.00632 1.91608 A6 1.87765 -0.00348 0.00000 -0.00831 -0.00819 1.86947 A7 1.96457 -0.00221 0.00000 -0.02478 -0.02382 1.94076 A8 1.92532 -0.00334 0.00000 -0.02829 -0.02959 1.89573 A9 1.76705 0.01443 0.00000 0.10998 0.10839 1.87543 A10 1.97692 0.00174 0.00000 -0.00845 -0.00975 1.96717 A11 1.83761 -0.00786 0.00000 -0.03458 -0.03429 1.80332 A12 1.98093 -0.00175 0.00000 -0.00225 -0.00203 1.97891 A13 1.79807 -0.00254 0.00000 -0.04484 -0.04137 1.75670 A14 1.93765 -0.00101 0.00000 -0.00972 -0.00868 1.92897 A15 1.94226 0.01028 0.00000 0.12333 0.11935 2.06162 A16 2.03429 0.00103 0.00000 0.05229 0.05019 2.08448 A17 1.84670 -0.00571 0.00000 -0.07738 -0.07553 1.77117 A18 1.90176 -0.00144 0.00000 -0.03641 -0.03550 1.86626 A19 1.90338 -0.00361 0.00000 -0.00232 -0.00520 1.89818 A20 2.00721 -0.00266 0.00000 -0.00816 -0.00770 1.99950 A21 1.90210 -0.00109 0.00000 -0.02261 -0.02150 1.88059 A22 1.98243 0.00457 0.00000 0.01477 0.01662 1.99905 A23 1.86347 -0.00379 0.00000 -0.01951 -0.02074 1.84273 A24 2.02167 0.00352 0.00000 0.01800 0.01616 2.03783 A25 2.07282 -0.00188 0.00000 -0.01206 -0.01181 2.06101 A26 2.18277 -0.00158 0.00000 -0.01142 -0.01119 2.17158 A27 1.97012 0.00057 0.00000 -0.01308 -0.01562 1.95450 A28 2.10255 -0.00035 0.00000 0.01406 0.01507 2.11762 A29 2.21033 -0.00021 0.00000 -0.00154 -0.00043 2.20990 A30 1.88223 0.00156 0.00000 -0.01485 -0.01733 1.86490 A31 2.03026 -0.00191 0.00000 -0.00744 -0.00716 2.02310 A32 2.35668 0.00045 0.00000 0.01266 0.01306 2.36974 A33 1.84469 0.00061 0.00000 -0.01613 -0.01834 1.82634 A34 1.88381 0.00283 0.00000 -0.00046 -0.00181 1.88200 A35 2.03506 -0.00173 0.00000 -0.00434 -0.00378 2.03128 A36 2.35990 -0.00092 0.00000 0.00448 0.00519 2.36509 A37 2.05555 0.00292 0.00000 0.03805 0.04153 2.09707 A38 1.95964 -0.00114 0.00000 0.00619 0.00050 1.96013 A39 1.91275 -0.00298 0.00000 -0.06136 -0.06097 1.85177 A40 1.80048 -0.00082 0.00000 0.00578 0.00510 1.80558 A41 1.85137 -0.00013 0.00000 0.01940 0.01911 1.87049 A42 1.87215 0.00243 0.00000 -0.00680 -0.00546 1.86669 A43 1.99902 0.00334 0.00000 0.08215 0.08354 2.08256 A44 1.86983 -0.00034 0.00000 -0.00214 -0.00374 1.86609 A45 1.97780 -0.00084 0.00000 0.00068 0.00155 1.97935 A46 1.80404 -0.00076 0.00000 -0.01808 -0.02027 1.78377 A47 1.91037 -0.00247 0.00000 -0.04307 -0.04471 1.86566 A48 1.89124 0.00110 0.00000 -0.02563 -0.02546 1.86578 A49 3.80548 -0.00470 0.00000 -0.02493 -0.02671 3.77878 A50 1.94454 0.00563 0.00000 0.03192 0.03198 1.97652 D1 -0.54419 -0.00343 0.00000 -0.05176 -0.05128 -0.59546 D2 -2.77098 -0.00132 0.00000 0.00194 0.00113 -2.76986 D3 1.40960 -0.00568 0.00000 -0.04286 -0.04336 1.36624 D4 1.61033 -0.00129 0.00000 -0.09387 -0.09260 1.51773 D5 -0.61647 0.00082 0.00000 -0.04017 -0.04019 -0.65666 D6 -2.71907 -0.00354 0.00000 -0.08497 -0.08468 -2.80375 D7 -2.62148 -0.00110 0.00000 -0.07219 -0.07118 -2.69267 D8 1.43490 0.00102 0.00000 -0.01849 -0.01878 1.41612 D9 -0.66770 -0.00335 0.00000 -0.06329 -0.06327 -0.73097 D10 -0.50113 0.00444 0.00000 0.03229 0.03435 -0.46678 D11 -2.75115 0.00351 0.00000 0.02072 0.02241 -2.72874 D12 -2.65999 0.00296 0.00000 0.08331 0.08406 -2.57593 D13 1.37318 0.00203 0.00000 0.07175 0.07211 1.44530 D14 1.54149 0.00791 0.00000 0.10307 0.10384 1.64533 D15 -0.70852 0.00698 0.00000 0.09150 0.09190 -0.61662 D16 0.89142 0.00710 0.00000 0.03603 0.03600 0.92742 D17 -2.36104 0.00758 0.00000 -0.01571 -0.01648 -2.37752 D18 3.09064 0.00213 0.00000 -0.03026 -0.02968 3.06096 D19 -0.16183 0.00261 0.00000 -0.08200 -0.08216 -0.24399 D20 -1.01828 -0.00456 0.00000 -0.06298 -0.06123 -1.07952 D21 2.01244 -0.00408 0.00000 -0.11472 -0.11372 1.89872 D22 0.98186 0.00251 0.00000 -0.04014 -0.04054 0.94132 D23 -1.00767 0.00185 0.00000 -0.06104 -0.05994 -1.06761 D24 -3.09266 0.00122 0.00000 -0.02818 -0.02693 -3.11958 D25 3.03051 0.00313 0.00000 -0.03485 -0.03592 2.99459 D26 1.04098 0.00247 0.00000 -0.05575 -0.05533 0.98566 D27 -1.04400 0.00184 0.00000 -0.02288 -0.02231 -1.06631 D28 -1.08094 -0.00139 0.00000 -0.07162 -0.07277 -1.15371 D29 -3.07046 -0.00205 0.00000 -0.09252 -0.09218 3.12055 D30 1.12774 -0.00269 0.00000 -0.05965 -0.05916 1.06858 D31 1.29999 0.00019 0.00000 0.02707 0.02627 1.32626 D32 -0.64455 -0.00544 0.00000 -0.00485 -0.00571 -0.65026 D33 -2.71952 -0.00280 0.00000 0.02597 0.02480 -2.69472 D34 -2.79311 -0.00075 0.00000 0.05625 0.05585 -2.73727 D35 1.54553 -0.00638 0.00000 0.02433 0.02387 1.56940 D36 -0.52944 -0.00374 0.00000 0.05515 0.05439 -0.47506 D37 -0.67162 0.00381 0.00000 0.08817 0.09061 -0.58101 D38 -2.61616 -0.00182 0.00000 0.05625 0.05863 -2.55753 D39 1.59206 0.00082 0.00000 0.08707 0.08915 1.68120 D40 -0.99597 -0.00400 0.00000 -0.06396 -0.06415 -1.06012 D41 2.12600 -0.00390 0.00000 -0.09323 -0.09306 2.03294 D42 -3.12202 -0.00147 0.00000 -0.04935 -0.05070 3.11047 D43 -0.00005 -0.00137 0.00000 -0.07861 -0.07960 -0.07965 D44 1.04460 0.00405 0.00000 0.02282 0.02185 1.06645 D45 -2.11661 0.00415 0.00000 -0.00644 -0.00705 -2.12367 D46 -1.06344 -0.00320 0.00000 -0.21131 -0.21305 -1.27649 D47 1.02386 -0.00304 0.00000 -0.16892 -0.17196 0.85190 D48 3.10250 -0.00270 0.00000 -0.21443 -0.21699 2.88550 D49 -3.00423 -0.00190 0.00000 -0.17431 -0.17132 3.10763 D50 -0.91693 -0.00174 0.00000 -0.13191 -0.13023 -1.04716 D51 1.16171 -0.00140 0.00000 -0.17742 -0.17527 0.98644 D52 1.07883 0.00132 0.00000 -0.16719 -0.16805 0.91078 D53 -3.11705 0.00148 0.00000 -0.12479 -0.12696 3.03917 D54 -1.03841 0.00182 0.00000 -0.17030 -0.17200 -1.21041 D55 -0.06345 0.00021 0.00000 0.04277 0.04241 -0.02104 D56 3.09922 0.00011 0.00000 0.07401 0.07298 -3.11099 D57 -3.08627 -0.00031 0.00000 0.09807 0.09846 -2.98782 D58 0.07640 -0.00041 0.00000 0.12931 0.12903 0.20543 D59 0.60415 -0.00575 0.00000 0.09094 0.09164 0.69579 D60 -2.38549 -0.00636 0.00000 0.14129 0.14174 -2.24375 D61 -2.39610 0.00447 0.00000 -0.14278 -0.14075 -2.53685 D62 -0.36826 0.00522 0.00000 -0.11647 -0.11645 -0.48472 D63 1.64402 0.00503 0.00000 -0.17341 -0.17188 1.47214 D64 0.55233 0.00497 0.00000 -0.21029 -0.20935 0.34298 D65 2.58017 0.00572 0.00000 -0.18398 -0.18506 2.39511 D66 -1.69073 0.00554 0.00000 -0.24092 -0.24049 -1.93122 D67 -0.59645 0.00325 0.00000 -0.02518 -0.02556 -0.62200 D68 2.45971 0.00494 0.00000 -0.02794 -0.02902 2.43070 D69 2.51702 -0.00042 0.00000 -0.00889 -0.01226 2.50476 D70 0.34800 -0.00015 0.00000 -0.04597 -0.04549 0.30251 D71 -1.61757 -0.00246 0.00000 -0.04806 -0.04888 -1.66644 D72 -0.51606 -0.00257 0.00000 -0.00466 -0.00705 -0.52311 D73 -2.68508 -0.00231 0.00000 -0.04173 -0.04028 -2.72536 D74 1.63254 -0.00461 0.00000 -0.04382 -0.04366 1.58888 D75 -0.10177 -0.00180 0.00000 0.12332 0.12176 0.02000 D76 -2.21926 -0.00509 0.00000 0.03936 0.03804 -2.18122 D77 2.03801 -0.00239 0.00000 0.10805 0.10718 2.14519 D78 2.12882 0.00055 0.00000 0.17845 0.17802 2.30684 D79 0.01132 -0.00274 0.00000 0.09449 0.09429 0.10562 D80 -2.01459 -0.00004 0.00000 0.16318 0.16343 -1.85115 D81 -2.20405 0.00097 0.00000 0.19996 0.19942 -2.00464 D82 1.96164 -0.00232 0.00000 0.11600 0.11569 2.07733 D83 -0.06427 0.00039 0.00000 0.18469 0.18483 0.12056 Item Value Threshold Converged? Maximum Force 0.025670 0.000450 NO RMS Force 0.004320 0.000300 NO Maximum Displacement 0.746342 0.001800 NO RMS Displacement 0.139909 0.001200 NO Predicted change in Energy=-2.624175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217604 0.682731 1.261274 2 6 0 1.478372 1.300176 -0.141361 3 6 0 1.451480 -1.288371 -0.263100 4 6 0 1.606045 -0.802959 1.191917 5 1 0 1.816975 1.214639 2.040247 6 1 0 0.142363 0.779514 1.550674 7 1 0 2.709839 -0.828920 1.449540 8 1 0 1.107251 -1.447158 1.949249 9 6 0 2.679117 0.663424 -0.804449 10 6 0 2.681154 -0.678264 -0.893045 11 1 0 1.311677 -2.393468 -0.293467 12 1 0 1.583442 2.406020 -0.030033 13 1 0 3.396055 1.317962 -1.309973 14 1 0 3.472030 -1.301474 -1.312868 15 6 0 -1.098905 1.180016 -0.604326 16 8 0 -1.898033 0.111382 -1.072050 17 6 0 -1.105980 -1.046039 -0.864305 18 6 0 0.332858 -0.672346 -1.116965 19 6 0 0.321413 0.890729 -1.042930 20 1 0 0.566397 -0.949566 -2.186125 21 1 0 0.421034 1.267919 -2.095115 22 8 0 -1.630036 1.932953 0.191271 23 8 0 -1.686673 -2.031120 -0.449695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554549 0.000000 3 C 2.502730 2.591548 0.000000 4 C 1.537196 2.493413 1.541619 0.000000 5 H 1.117574 2.209385 3.421119 2.198831 0.000000 6 H 1.117704 2.217880 3.046262 2.185244 1.798150 7 H 2.132440 2.929254 2.174328 1.133758 2.307005 8 H 2.240963 3.472207 2.244592 1.112357 2.756292 9 C 2.530534 1.512259 2.368471 2.699489 3.023148 10 C 2.938601 2.434325 1.510351 2.349144 3.596400 11 H 3.448053 3.700531 1.114319 2.196073 4.326659 12 H 2.184270 1.116389 3.704087 3.433835 2.399998 13 H 3.429356 2.245770 3.416180 3.736563 3.705152 14 H 3.955466 3.480760 2.277016 3.162968 4.507040 15 C 3.015621 2.621285 3.565647 3.804660 3.936665 16 O 3.934214 3.698584 3.719267 4.270846 4.970398 17 C 3.592461 3.564583 2.638328 3.412069 4.700081 18 C 2.876635 2.480897 1.536192 2.639886 3.966271 19 C 2.481083 1.522835 2.575590 3.084380 3.442035 20 H 3.869499 3.173972 2.143871 3.537446 4.910188 21 H 3.498902 2.221747 3.309488 4.061695 4.364941 22 O 3.288922 3.189553 4.480973 4.354161 3.977005 23 O 4.327496 4.605443 3.230247 3.878821 5.386122 6 7 8 9 10 6 H 0.000000 7 H 3.031373 0.000000 8 H 2.459255 1.788914 0.000000 9 C 3.463409 2.703424 3.808959 0.000000 10 C 3.813442 2.347601 3.338713 1.344612 0.000000 11 H 3.851748 2.727773 2.442758 3.387563 2.275277 12 H 2.687168 3.731319 4.357901 2.199287 3.385641 13 H 4.365747 3.562992 4.848406 1.094521 2.160979 14 H 4.859739 2.904331 4.031725 2.178997 1.090929 15 C 2.518963 4.770821 4.276671 3.818425 4.222015 16 O 3.389439 5.336204 4.537514 4.618080 4.650219 17 C 3.274619 4.467830 3.602135 4.153650 3.805059 18 C 3.043104 3.501643 3.256023 2.717881 2.358955 19 C 2.602155 3.856706 3.877678 2.380610 2.837707 20 H 4.139225 4.222199 4.200171 2.995722 2.493563 21 H 3.688899 4.711681 4.919290 2.670238 3.215702 22 O 2.513920 5.295819 4.691308 4.601299 5.155633 23 O 3.904677 4.937783 3.728533 5.142619 4.593984 11 12 13 14 15 11 H 0.000000 12 H 4.814388 0.000000 13 H 4.376372 2.471372 0.000000 14 H 2.626548 4.354072 2.620540 0.000000 15 C 4.321727 3.004644 4.552103 5.249121 0.000000 16 O 4.145202 4.297888 5.435055 5.558033 1.413984 17 C 2.826037 4.454853 5.104454 4.607020 2.241197 18 C 2.144410 3.495958 3.658109 3.207581 2.396663 19 C 3.511163 2.216931 3.115648 3.847727 1.514386 20 H 2.494483 4.116196 3.730455 3.054361 3.132162 21 H 4.176713 2.628883 3.077288 4.064759 2.130820 22 O 5.254194 3.255643 5.281434 6.225353 1.217369 23 O 3.024203 5.527927 6.147402 5.281066 3.268145 16 17 18 19 20 16 O 0.000000 17 C 1.417790 0.000000 18 C 2.364979 1.507892 0.000000 19 C 2.352483 2.412557 1.564870 0.000000 20 H 2.905200 2.133860 1.128935 2.180275 0.000000 21 H 2.786093 3.033326 2.174668 1.122181 2.224107 22 O 2.232918 3.203634 3.514544 2.533305 4.334195 23 O 2.241051 1.216342 2.523889 3.594654 3.043233 21 22 23 21 H 0.000000 22 O 3.142725 0.000000 23 O 4.246585 4.015958 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 -1.057187 -0.904638 1.337898 2 6 0 -1.120363 -1.299947 -0.164221 3 6 0 -1.137420 1.276627 0.113436 4 6 0 -1.467428 0.572944 1.444795 5 1 0 -1.739774 -1.551649 1.941571 6 1 0 -0.026393 -1.041660 1.747718 7 1 0 -2.595554 0.555842 1.556356 8 1 0 -1.085552 1.094537 2.350029 9 6 0 -2.239711 -0.572306 -0.874520 10 6 0 -2.261096 0.767049 -0.757679 11 1 0 -1.020279 2.373660 0.269969 12 1 0 -1.213511 -2.410060 -0.236999 13 1 0 -2.870132 -1.143436 -1.563255 14 1 0 -3.005225 1.445102 -1.177968 15 6 0 1.491678 -1.102682 -0.261489 16 8 0 2.319771 0.027422 -0.452481 17 6 0 1.481154 1.136895 -0.176945 18 6 0 0.095963 0.802344 -0.669959 19 6 0 0.133639 -0.753503 -0.833477 20 1 0 -0.003834 1.239901 -1.705854 21 1 0 0.179437 -0.964804 -1.934632 22 8 0 1.932751 -1.967410 0.473145 23 8 0 1.980658 2.048221 0.455090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3496703 0.8464527 0.6792094 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.8551232887 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998121 -0.049499 0.027622 0.023263 Ang= -7.03 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) = -0.119460690785 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9975 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 0.007519903 -0.011920145 -0.010263379 2 6 -0.002904236 -0.002404401 0.010782489 3 6 -0.002416910 0.002585354 0.005431849 4 6 -0.002883657 0.014395150 0.002922119 5 1 0.001271365 -0.000639542 -0.001703879 6 1 -0.000769214 0.002518491 -0.001902330 7 1 -0.003957010 -0.006258285 0.000694195 8 1 -0.007426728 0.002175423 -0.003463463 9 6 0.001874248 0.008362900 -0.005566362 10 6 0.005932692 -0.001841467 -0.001997128 11 1 0.008293023 -0.001828964 -0.001556422 12 1 -0.000777048 0.000467652 -0.003570462 13 1 0.003909640 0.000785641 0.005627998 14 1 -0.000830157 -0.000469993 -0.001680142 15 6 0.007078839 -0.008940176 0.007448397 16 8 -0.004077511 -0.006646696 0.015879187 17 6 0.002013796 0.007134140 0.003641513 18 6 -0.004927595 -0.001518024 -0.002410198 19 6 -0.006274950 -0.005504614 -0.002719150 20 1 -0.002430871 -0.003648490 0.000125138 21 1 0.003975373 0.006730083 0.002117512 22 8 -0.001472094 0.009636701 -0.010134016 23 8 -0.000720896 -0.003170739 -0.007703467 ------------------------------------------------------------------- Cartesian Forces: Max 0.015879187 RMS 0.005592795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012224663 RMS 0.003096588 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00479 0.00354 0.00571 0.01088 0.01410 Eigenvalues --- 0.01420 0.01693 0.02380 0.02453 0.02637 Eigenvalues --- 0.03217 0.03423 0.03577 0.03814 0.03896 Eigenvalues --- 0.04051 0.04303 0.04619 0.04851 0.04976 Eigenvalues --- 0.05159 0.05406 0.06110 0.06448 0.06967 Eigenvalues --- 0.07573 0.08254 0.08380 0.09070 0.10105 Eigenvalues --- 0.10408 0.10783 0.10993 0.13442 0.14400 Eigenvalues --- 0.16900 0.17406 0.21834 0.24727 0.24932 Eigenvalues --- 0.27650 0.29361 0.30916 0.31716 0.32256 Eigenvalues --- 0.32535 0.34382 0.37599 0.37741 0.37852 Eigenvalues --- 0.38326 0.39572 0.39953 0.40497 0.41343 Eigenvalues --- 0.41641 0.41837 0.42703 0.47772 0.60370 Eigenvalues --- 0.76560 1.33987 1.35116 Eigenvectors required to have negative eigenvalues: D83 D81 D82 D80 D77 1 0.21413 0.20762 0.19161 0.18803 0.18365 D78 D66 D75 D64 D79 1 0.18152 -0.17760 0.17714 -0.16876 0.16552 RFO step: Lambda0=1.051484421D-05 Lambda=-2.22715429D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07301157 RMS(Int)= 0.00481616 Iteration 2 RMS(Cart)= 0.00544787 RMS(Int)= 0.00098750 Iteration 3 RMS(Cart)= 0.00004985 RMS(Int)= 0.00098653 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00098653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93767 -0.00986 0.00000 -0.02938 -0.02874 2.90893 R2 2.90488 -0.01222 0.00000 -0.03641 -0.03627 2.86861 R3 2.11191 -0.00081 0.00000 0.00042 0.00042 2.11233 R4 2.11215 0.00047 0.00000 0.00747 0.00747 2.11963 R5 2.85776 0.00349 0.00000 -0.00058 -0.00043 2.85732 R6 2.10967 0.00003 0.00000 0.00091 0.00091 2.11058 R7 2.87774 -0.00087 0.00000 0.00985 0.01011 2.88785 R8 2.91324 -0.00370 0.00000 -0.01009 -0.01067 2.90257 R9 2.85415 0.00819 0.00000 0.00914 0.00931 2.86345 R10 2.10576 0.00082 0.00000 0.00267 0.00267 2.10843 R11 2.90298 0.00007 0.00000 -0.00079 -0.00140 2.90159 R12 2.14249 -0.00355 0.00000 -0.01170 -0.01170 2.13079 R13 2.10205 -0.00029 0.00000 0.00579 0.00579 2.10784 R14 2.54095 0.00752 0.00000 0.00505 0.00543 2.54638 R15 2.06834 0.00043 0.00000 -0.00062 -0.00062 2.06773 R16 2.06156 0.00031 0.00000 0.00037 0.00037 2.06193 R17 2.67204 0.00328 0.00000 -0.00287 -0.00296 2.66909 R18 2.86178 -0.00142 0.00000 -0.00547 -0.00562 2.85615 R19 2.30049 -0.00002 0.00000 0.00116 0.00116 2.30165 R20 2.67923 -0.00244 0.00000 -0.01405 -0.01413 2.66511 R21 2.84950 -0.00048 0.00000 -0.00113 -0.00095 2.84855 R22 2.29855 0.00029 0.00000 0.00250 0.00250 2.30105 R23 2.95718 -0.00271 0.00000 -0.01307 -0.01344 2.94373 R24 2.13338 0.00027 0.00000 -0.00251 -0.00251 2.13087 R25 2.12061 0.00063 0.00000 0.00063 0.00063 2.12124 A1 1.87631 0.00558 0.00000 0.02529 0.02423 1.90054 A2 1.92826 -0.00134 0.00000 0.00355 0.00412 1.93239 A3 1.93971 -0.00449 0.00000 -0.03050 -0.03074 1.90896 A4 1.93470 -0.00174 0.00000 0.00005 0.00029 1.93500 A5 1.91608 0.00007 0.00000 0.00269 0.00312 1.91920 A6 1.86947 0.00176 0.00000 -0.00167 -0.00191 1.86756 A7 1.94076 0.00095 0.00000 -0.00535 -0.00482 1.93593 A8 1.89573 0.00330 0.00000 0.02580 0.02595 1.92168 A9 1.87543 -0.00826 0.00000 -0.03555 -0.03639 1.83904 A10 1.96717 -0.00291 0.00000 -0.01721 -0.01723 1.94995 A11 1.80332 0.00603 0.00000 0.03698 0.03703 1.84035 A12 1.97891 0.00057 0.00000 -0.00664 -0.00611 1.97279 A13 1.75670 0.00154 0.00000 0.02910 0.02939 1.78609 A14 1.92897 0.00207 0.00000 0.00223 0.00301 1.93198 A15 2.06162 -0.00819 0.00000 -0.05699 -0.05809 2.00353 A16 2.08448 -0.00245 0.00000 -0.03387 -0.03422 2.05026 A17 1.77117 0.00480 0.00000 0.03204 0.03287 1.80405 A18 1.86626 0.00149 0.00000 0.02180 0.02203 1.88829 A19 1.89818 0.00123 0.00000 0.01702 0.01494 1.91313 A20 1.99950 0.00077 0.00000 -0.01181 -0.01167 1.98783 A21 1.88059 -0.00100 0.00000 -0.00641 -0.00563 1.87496 A22 1.99905 -0.00250 0.00000 -0.03392 -0.03294 1.96610 A23 1.84273 0.00120 0.00000 0.01280 0.01176 1.85449 A24 2.03783 -0.00291 0.00000 -0.01001 -0.01092 2.02691 A25 2.06101 0.00127 0.00000 0.00710 0.00686 2.06787 A26 2.17158 0.00193 0.00000 0.01115 0.01100 2.18258 A27 1.95450 -0.00150 0.00000 0.00799 0.00753 1.96202 A28 2.11762 0.00029 0.00000 -0.00961 -0.00938 2.10824 A29 2.20990 0.00119 0.00000 0.00160 0.00183 2.21173 A30 1.86490 0.00089 0.00000 0.03422 0.02936 1.89426 A31 2.02310 0.00030 0.00000 -0.00510 -0.00362 2.01948 A32 2.36974 -0.00077 0.00000 -0.01466 -0.01346 2.35628 A33 1.82634 0.00085 0.00000 0.04529 0.03910 1.86544 A34 1.88200 0.00062 0.00000 0.02747 0.02338 1.90538 A35 2.03128 0.00010 0.00000 -0.00660 -0.00471 2.02658 A36 2.36509 -0.00071 0.00000 -0.01849 -0.01662 2.34847 A37 2.09707 -0.00324 0.00000 -0.03886 -0.03669 2.06039 A38 1.96013 -0.00009 0.00000 -0.00607 -0.00717 1.95297 A39 1.85177 0.00234 0.00000 0.02014 0.01986 1.87164 A40 1.80558 0.00167 0.00000 0.01280 0.01056 1.81614 A41 1.87049 0.00029 0.00000 0.01410 0.01428 1.88477 A42 1.86669 -0.00090 0.00000 0.00166 0.00253 1.86922 A43 2.08256 -0.00247 0.00000 -0.03313 -0.03225 2.05032 A44 1.86609 0.00145 0.00000 0.01090 0.01098 1.87707 A45 1.97935 -0.00119 0.00000 -0.01706 -0.01717 1.96219 A46 1.78377 0.00020 0.00000 0.01459 0.01297 1.79674 A47 1.86566 0.00200 0.00000 0.01580 0.01514 1.88080 A48 1.86578 0.00040 0.00000 0.01744 0.01786 1.88364 A49 3.77878 0.00024 0.00000 0.01062 0.00931 3.78809 A50 1.97652 0.00056 0.00000 0.03757 0.03764 2.01416 D1 -0.59546 -0.00173 0.00000 -0.06196 -0.06232 -0.65778 D2 -2.76986 -0.00101 0.00000 -0.05466 -0.05539 -2.82525 D3 1.36624 0.00135 0.00000 -0.04039 -0.04089 1.32534 D4 1.51773 -0.00116 0.00000 -0.04396 -0.04381 1.47392 D5 -0.65666 -0.00043 0.00000 -0.03666 -0.03689 -0.69355 D6 -2.80375 0.00193 0.00000 -0.02239 -0.02239 -2.82614 D7 -2.69267 -0.00269 0.00000 -0.06323 -0.06281 -2.75548 D8 1.41612 -0.00197 0.00000 -0.05593 -0.05589 1.36024 D9 -0.73097 0.00039 0.00000 -0.04166 -0.04139 -0.77235 D10 -0.46678 0.00071 0.00000 0.08241 0.08330 -0.38349 D11 -2.72874 0.00242 0.00000 0.12371 0.12467 -2.60407 D12 -2.57593 -0.00014 0.00000 0.06206 0.06232 -2.51361 D13 1.44530 0.00157 0.00000 0.10335 0.10370 1.54900 D14 1.64533 -0.00129 0.00000 0.06241 0.06254 1.70788 D15 -0.61662 0.00042 0.00000 0.10370 0.10392 -0.51270 D16 0.92742 -0.00233 0.00000 0.00851 0.00772 0.93514 D17 -2.37752 -0.00027 0.00000 0.06187 0.06117 -2.31635 D18 3.06096 0.00057 0.00000 0.02573 0.02546 3.08642 D19 -0.24399 0.00263 0.00000 0.07908 0.07892 -0.16507 D20 -1.07952 0.00358 0.00000 0.03221 0.03235 -1.04717 D21 1.89872 0.00564 0.00000 0.08557 0.08581 1.98453 D22 0.94132 -0.00089 0.00000 -0.01321 -0.01418 0.92714 D23 -1.06761 -0.00077 0.00000 -0.02057 -0.01973 -1.08734 D24 -3.11958 -0.00153 0.00000 -0.03935 -0.03886 3.12475 D25 2.99459 -0.00049 0.00000 -0.01693 -0.01851 2.97608 D26 0.98566 -0.00037 0.00000 -0.02428 -0.02405 0.96161 D27 -1.06631 -0.00112 0.00000 -0.04306 -0.04318 -1.10950 D28 -1.15371 0.00026 0.00000 -0.01717 -0.01842 -1.17213 D29 3.12055 0.00038 0.00000 -0.02452 -0.02397 3.09658 D30 1.06858 -0.00037 0.00000 -0.04331 -0.04310 1.02548 D31 1.32626 -0.00252 0.00000 -0.07588 -0.07597 1.25028 D32 -0.65026 -0.00308 0.00000 -0.11345 -0.11361 -0.76388 D33 -2.69472 -0.00242 0.00000 -0.10497 -0.10546 -2.80018 D34 -2.73727 -0.00340 0.00000 -0.09713 -0.09702 -2.83428 D35 1.56940 -0.00396 0.00000 -0.13470 -0.13466 1.43474 D36 -0.47506 -0.00331 0.00000 -0.12622 -0.12650 -0.60156 D37 -0.58101 -0.00607 0.00000 -0.11065 -0.10954 -0.69055 D38 -2.55753 -0.00663 0.00000 -0.14822 -0.14718 -2.70471 D39 1.68120 -0.00597 0.00000 -0.13974 -0.13902 1.54218 D40 -1.06012 0.00384 0.00000 0.02322 0.02369 -1.03643 D41 2.03294 0.00354 0.00000 0.02302 0.02317 2.05612 D42 3.11047 0.00137 0.00000 0.01685 0.01700 3.12746 D43 -0.07965 0.00107 0.00000 0.01665 0.01648 -0.06317 D44 1.06645 -0.00277 0.00000 -0.01672 -0.01636 1.05009 D45 -2.12367 -0.00308 0.00000 -0.01692 -0.01688 -2.14054 D46 -1.27649 0.00323 0.00000 0.06688 0.06668 -1.20981 D47 0.85190 0.00280 0.00000 0.04664 0.04520 0.89710 D48 2.88550 0.00309 0.00000 0.05757 0.05643 2.94193 D49 3.10763 0.00160 0.00000 0.03421 0.03564 -3.13992 D50 -1.04716 0.00117 0.00000 0.01397 0.01416 -1.03300 D51 0.98644 0.00145 0.00000 0.02490 0.02539 1.01183 D52 0.91078 0.00120 0.00000 0.04604 0.04645 0.95722 D53 3.03917 0.00077 0.00000 0.02580 0.02497 3.06414 D54 -1.21041 0.00105 0.00000 0.03673 0.03620 -1.17421 D55 -0.02104 -0.00011 0.00000 0.00084 0.00066 -0.02038 D56 -3.11099 0.00025 0.00000 0.00142 0.00158 -3.10941 D57 -2.98782 -0.00220 0.00000 -0.05566 -0.05612 -3.04394 D58 0.20543 -0.00185 0.00000 -0.05508 -0.05521 0.15022 D59 0.69579 -0.00518 0.00000 -0.16446 -0.16532 0.53048 D60 -2.24375 -0.00669 0.00000 -0.21894 -0.22010 -2.46385 D61 -2.53685 0.00277 0.00000 0.09611 0.09725 -2.43960 D62 -0.48472 0.00342 0.00000 0.10301 0.10320 -0.38151 D63 1.47214 0.00466 0.00000 0.13398 0.13437 1.60652 D64 0.34298 0.00499 0.00000 0.17073 0.17093 0.51391 D65 2.39511 0.00564 0.00000 0.17763 0.17688 2.57199 D66 -1.93122 0.00688 0.00000 0.20860 0.20805 -1.72317 D67 -0.62200 0.00547 0.00000 0.16224 0.16249 -0.45951 D68 2.43070 0.00551 0.00000 0.18309 0.18331 2.61401 D69 2.50476 -0.00362 0.00000 -0.11898 -0.12018 2.38458 D70 0.30251 -0.00266 0.00000 -0.09414 -0.09408 0.20843 D71 -1.66644 -0.00250 0.00000 -0.10706 -0.10742 -1.77386 D72 -0.52311 -0.00375 0.00000 -0.14749 -0.14808 -0.67119 D73 -2.72536 -0.00279 0.00000 -0.12264 -0.12198 -2.84734 D74 1.58888 -0.00263 0.00000 -0.13556 -0.13532 1.45355 D75 0.02000 0.00099 0.00000 0.01447 0.01366 0.03365 D76 -2.18122 0.00303 0.00000 0.03957 0.03858 -2.14265 D77 2.14519 0.00059 0.00000 0.00982 0.00938 2.15457 D78 2.30684 -0.00194 0.00000 -0.02950 -0.02966 2.27717 D79 0.10562 0.00010 0.00000 -0.00440 -0.00475 0.10087 D80 -1.85115 -0.00234 0.00000 -0.03414 -0.03394 -1.88509 D81 -2.00464 -0.00125 0.00000 -0.00759 -0.00799 -2.01263 D82 2.07733 0.00079 0.00000 0.01751 0.01692 2.09425 D83 0.12056 -0.00164 0.00000 -0.01224 -0.01227 0.10829 Item Value Threshold Converged? Maximum Force 0.012225 0.000450 NO RMS Force 0.003097 0.000300 NO Maximum Displacement 0.472304 0.001800 NO RMS Displacement 0.072024 0.001200 NO Predicted change in Energy=-1.832544D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218122 0.689931 1.212097 2 6 0 1.490446 1.305999 -0.172053 3 6 0 1.472112 -1.282797 -0.295469 4 6 0 1.531206 -0.794508 1.159625 5 1 0 1.828984 1.198142 1.998250 6 1 0 0.140695 0.844710 1.482852 7 1 0 2.595955 -0.911023 1.511957 8 1 0 0.905841 -1.412682 1.845881 9 6 0 2.712368 0.683650 -0.809094 10 6 0 2.716435 -0.661000 -0.896374 11 1 0 1.381581 -2.394144 -0.335046 12 1 0 1.588728 2.415203 -0.085965 13 1 0 3.463579 1.344436 -1.252159 14 1 0 3.516301 -1.286458 -1.295833 15 6 0 -1.078959 1.167229 -0.532349 16 8 0 -1.905319 0.059035 -0.822117 17 6 0 -1.079530 -1.084051 -0.801763 18 6 0 0.334502 -0.679107 -1.131540 19 6 0 0.312520 0.876121 -1.045580 20 1 0 0.531836 -0.948870 -2.208473 21 1 0 0.383881 1.280899 -2.090137 22 8 0 -1.572465 2.021999 0.181303 23 8 0 -1.613338 -2.124933 -0.463648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539341 0.000000 3 C 2.495780 2.591801 0.000000 4 C 1.518003 2.487399 1.535974 0.000000 5 H 1.117796 2.199195 3.397582 2.182342 0.000000 6 H 1.121657 2.184794 3.075936 2.173714 1.800241 7 H 2.133399 2.995534 2.160561 1.127565 2.296367 8 H 2.218149 3.435847 2.218764 1.115423 2.773412 9 C 2.513567 1.512030 2.380958 2.730558 2.987683 10 C 2.918151 2.428327 1.515275 2.376915 3.552862 11 H 3.454256 3.705331 1.115731 2.194372 4.306851 12 H 2.190634 1.116872 3.705765 3.443406 2.425472 13 H 3.397500 2.249747 3.432717 3.758437 3.641218 14 H 3.934139 3.476752 2.275840 3.195605 4.457720 15 C 2.923609 2.598252 3.544955 3.677519 3.854999 16 O 3.780468 3.675420 3.672181 4.057775 4.816332 17 C 3.532966 3.565620 2.608968 3.278234 4.637665 18 C 2.854414 2.489471 1.535453 2.587442 3.943745 19 C 2.439649 1.528187 2.562860 3.023099 3.415884 20 H 3.854472 3.185965 2.157594 3.516625 4.897834 21 H 3.456870 2.214534 3.313249 4.023012 4.337059 22 O 3.259497 3.165271 4.518677 4.303789 3.943335 23 O 4.329982 4.635708 3.202730 3.780636 5.380832 6 7 8 9 10 6 H 0.000000 7 H 3.018567 0.000000 8 H 2.411029 1.794339 0.000000 9 C 3.448545 2.818476 3.834976 0.000000 10 C 3.816060 2.424270 3.370941 1.347486 0.000000 11 H 3.915958 2.661911 2.438450 3.386523 2.258476 12 H 2.650365 3.825132 4.341781 2.187180 3.375130 13 H 4.332617 3.671539 4.872533 1.094195 2.169465 14 H 4.863917 2.978535 4.086661 2.182785 1.091124 15 C 2.377521 4.690768 4.031296 3.832049 4.228469 16 O 3.180619 5.162400 4.145695 4.659758 4.678094 17 C 3.229324 4.346542 3.325615 4.183696 3.820637 18 C 3.032264 3.486549 3.119230 2.759588 2.393582 19 C 2.534458 3.866387 3.735130 2.419141 2.857238 20 H 4.122596 4.254834 4.097900 3.062369 2.564555 21 H 3.607721 4.761604 4.797923 2.723900 3.261418 22 O 2.452541 5.267730 4.550809 4.596941 5.172479 23 O 3.960338 4.805698 3.491059 5.169062 4.591000 11 12 13 14 15 11 H 0.000000 12 H 4.820246 0.000000 13 H 4.376391 2.453898 0.000000 14 H 2.589809 4.345297 2.631784 0.000000 15 C 4.333194 2.978801 4.602628 5.264970 0.000000 16 O 4.130259 4.278061 5.537351 5.606132 1.412419 17 C 2.826877 4.458334 5.171097 4.626741 2.267343 18 C 2.161511 3.498723 3.728324 3.243411 2.401220 19 C 3.513173 2.217733 3.192361 3.873447 1.511411 20 H 2.514083 4.115707 3.843033 3.139094 3.143553 21 H 4.193053 2.599039 3.192301 4.127263 2.139983 22 O 5.338102 3.196746 5.279740 6.246868 1.217982 23 O 3.009743 5.568546 6.199464 5.263912 3.335957 16 17 18 19 20 16 O 0.000000 17 C 1.410315 0.000000 18 C 2.378527 1.507388 0.000000 19 C 2.374104 2.416510 1.557756 0.000000 20 H 2.979526 2.143270 1.127607 2.175089 0.000000 21 H 2.888124 3.065040 2.182423 1.122514 2.237803 22 O 2.229545 3.294989 3.557535 2.524173 4.354903 23 O 2.232369 1.217665 2.516063 3.613017 3.004881 21 22 23 21 H 0.000000 22 O 3.088035 0.000000 23 O 4.270134 4.196985 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990997 -0.886701 1.324029 2 6 0 -1.133971 -1.293607 -0.153656 3 6 0 -1.122847 1.285516 0.102142 4 6 0 -1.308544 0.591500 1.459741 5 1 0 -1.666203 -1.499951 1.970163 6 1 0 0.058925 -1.085693 1.664886 7 1 0 -2.401353 0.662089 1.728421 8 1 0 -0.751488 1.099675 2.281699 9 6 0 -2.298295 -0.577950 -0.800509 10 6 0 -2.303976 0.765123 -0.691700 11 1 0 -1.036944 2.390262 0.232568 12 1 0 -1.231772 -2.402939 -0.238637 13 1 0 -3.002162 -1.162829 -1.400301 14 1 0 -3.069241 1.446799 -1.066186 15 6 0 1.456334 -1.119604 -0.258316 16 8 0 2.297513 0.013879 -0.308944 17 6 0 1.465209 1.146891 -0.196958 18 6 0 0.089260 0.802715 -0.707374 19 6 0 0.114382 -0.748618 -0.846445 20 1 0 -0.012755 1.227176 -1.747049 21 1 0 0.139670 -0.997004 -1.940841 22 8 0 1.889958 -2.071915 0.365025 23 8 0 1.959278 2.124390 0.335113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3291966 0.8702906 0.6762894 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 474.5461831909 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.002776 -0.013078 0.003275 Ang= 1.58 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) = -0.137290095342 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9971 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 0.003096878 -0.000244003 0.000989591 2 6 -0.000817464 -0.001255852 0.002474146 3 6 -0.000172009 0.004746336 -0.000091536 4 6 0.000570593 -0.001241907 0.003427660 5 1 0.001434544 -0.000115444 -0.000873863 6 1 0.000895746 0.001368551 0.002110374 7 1 -0.001347772 -0.004688970 0.001293607 8 1 -0.004790120 0.002666571 -0.002377100 9 6 -0.002550023 0.000940169 -0.003974432 10 6 -0.001206213 0.002096566 0.001463269 11 1 0.006092679 -0.000485891 -0.001522815 12 1 -0.001846590 0.000316305 -0.002068363 13 1 0.002314688 0.000114992 0.004113511 14 1 -0.000760949 -0.000139596 -0.001371406 15 6 0.002409679 -0.008773631 0.004893097 16 8 0.002134830 -0.002303567 0.011716345 17 6 0.001486956 0.006773768 0.004670121 18 6 -0.001814422 -0.001882938 -0.005022410 19 6 -0.001514678 -0.003366408 -0.007333114 20 1 -0.001839386 -0.004187258 0.000695571 21 1 0.002392415 0.004994119 0.001992445 22 8 -0.002869366 0.006409895 -0.008972197 23 8 -0.001300017 -0.001741808 -0.006232500 ------------------------------------------------------------------- Cartesian Forces: Max 0.011716345 RMS 0.003576066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005487879 RMS 0.001452235 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00534 0.00378 0.00648 0.01064 0.01411 Eigenvalues --- 0.01429 0.01656 0.02394 0.02455 0.02659 Eigenvalues --- 0.03221 0.03490 0.03590 0.03832 0.03916 Eigenvalues --- 0.04064 0.04306 0.04623 0.04885 0.04990 Eigenvalues --- 0.05172 0.05440 0.06173 0.06465 0.06979 Eigenvalues --- 0.07593 0.08275 0.08387 0.09124 0.10232 Eigenvalues --- 0.10432 0.10814 0.11071 0.13576 0.14521 Eigenvalues --- 0.17034 0.17538 0.22000 0.24859 0.24981 Eigenvalues --- 0.28173 0.29958 0.31090 0.32029 0.32404 Eigenvalues --- 0.32640 0.34477 0.37616 0.37745 0.37858 Eigenvalues --- 0.38443 0.39659 0.40013 0.40520 0.41423 Eigenvalues --- 0.41731 0.42460 0.42763 0.47807 0.60501 Eigenvalues --- 0.76641 1.34051 1.35120 Eigenvectors required to have negative eigenvalues: D66 D64 D65 D83 D81 1 -0.25069 -0.22873 -0.22107 0.20710 0.20556 D63 D80 D78 D82 D48 1 -0.19554 0.18923 0.18769 0.17923 -0.17543 RFO step: Lambda0=6.279396585D-03 Lambda=-1.22664854D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12226000 RMS(Int)= 0.00866477 Iteration 2 RMS(Cart)= 0.01009113 RMS(Int)= 0.00176579 Iteration 3 RMS(Cart)= 0.00011764 RMS(Int)= 0.00176183 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00176183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90893 0.00178 0.00000 -0.01352 -0.01376 2.89517 R2 2.86861 0.00039 0.00000 -0.01514 -0.01556 2.85305 R3 2.11233 0.00012 0.00000 0.00045 0.00045 2.11278 R4 2.11963 -0.00016 0.00000 0.00399 0.00399 2.12362 R5 2.85732 -0.00071 0.00000 -0.00471 -0.00390 2.85342 R6 2.11058 -0.00001 0.00000 0.00088 0.00088 2.11146 R7 2.88785 0.00127 0.00000 0.00097 0.00031 2.88816 R8 2.90257 0.00125 0.00000 0.00003 -0.00003 2.90254 R9 2.86345 -0.00068 0.00000 -0.00037 0.00050 2.86395 R10 2.10843 0.00004 0.00000 0.00256 0.00256 2.11099 R11 2.90159 -0.00025 0.00000 -0.00234 -0.00279 2.89879 R12 2.13079 -0.00038 0.00000 -0.00910 -0.00910 2.12169 R13 2.10784 -0.00025 0.00000 0.00242 0.00242 2.11026 R14 2.54638 0.00017 0.00000 0.00158 0.00363 2.55001 R15 2.06773 -0.00001 0.00000 0.00063 0.00063 2.06836 R16 2.06193 0.00002 0.00000 0.00019 0.00019 2.06211 R17 2.66909 -0.00202 0.00000 -0.00266 0.00049 2.66958 R18 2.85615 -0.00035 0.00000 -0.00511 -0.00509 2.85107 R19 2.30165 0.00040 0.00000 0.00128 0.00128 2.30293 R20 2.66511 -0.00253 0.00000 -0.00859 -0.00628 2.65883 R21 2.84855 -0.00096 0.00000 -0.00419 -0.00586 2.84269 R22 2.30105 0.00033 0.00000 0.00239 0.00239 2.30344 R23 2.94373 -0.00083 0.00000 -0.01724 -0.02225 2.92148 R24 2.13087 0.00002 0.00000 -0.00040 -0.00040 2.13047 R25 2.12124 0.00010 0.00000 0.00226 0.00226 2.12350 A1 1.90054 0.00004 0.00000 0.01329 0.01028 1.91082 A2 1.93239 0.00023 0.00000 0.00331 0.00426 1.93665 A3 1.90896 -0.00029 0.00000 -0.01731 -0.01674 1.89222 A4 1.93500 0.00060 0.00000 0.00657 0.00838 1.94338 A5 1.91920 -0.00029 0.00000 -0.00099 -0.00108 1.91812 A6 1.86756 -0.00031 0.00000 -0.00568 -0.00610 1.86146 A7 1.93593 -0.00035 0.00000 -0.01349 -0.01270 1.92323 A8 1.92168 0.00025 0.00000 0.02183 0.02171 1.94339 A9 1.83904 0.00047 0.00000 -0.02993 -0.03090 1.80814 A10 1.94995 0.00007 0.00000 -0.01950 -0.01885 1.93109 A11 1.84035 -0.00028 0.00000 0.04347 0.04114 1.88149 A12 1.97279 -0.00018 0.00000 -0.00288 -0.00067 1.97212 A13 1.78609 0.00058 0.00000 0.02435 0.02470 1.81080 A14 1.93198 -0.00029 0.00000 -0.01069 -0.01053 1.92145 A15 2.00353 -0.00007 0.00000 -0.00330 -0.00501 1.99852 A16 2.05026 -0.00074 0.00000 -0.01456 -0.01380 2.03646 A17 1.80405 0.00014 0.00000 -0.01161 -0.01316 1.79089 A18 1.88829 0.00037 0.00000 0.01495 0.01680 1.90510 A19 1.91313 -0.00014 0.00000 0.01974 0.01644 1.92957 A20 1.98783 -0.00085 0.00000 -0.02890 -0.02878 1.95905 A21 1.87496 -0.00024 0.00000 -0.00964 -0.00823 1.86673 A22 1.96610 0.00045 0.00000 -0.01534 -0.01416 1.95195 A23 1.85449 -0.00034 0.00000 0.00911 0.00814 1.86263 A24 2.02691 -0.00008 0.00000 0.00148 -0.00046 2.02644 A25 2.06787 0.00000 0.00000 -0.00016 0.00015 2.06802 A26 2.18258 0.00021 0.00000 0.00418 0.00449 2.18707 A27 1.96202 0.00028 0.00000 -0.00289 -0.00425 1.95777 A28 2.10824 -0.00038 0.00000 -0.00146 -0.00080 2.10744 A29 2.21173 0.00011 0.00000 0.00435 0.00505 2.21678 A30 1.89426 0.00044 0.00000 -0.00093 -0.00439 1.88987 A31 2.01948 -0.00041 0.00000 0.00098 0.00213 2.02161 A32 2.35628 0.00029 0.00000 0.00650 0.00780 2.36408 A33 1.86544 0.00095 0.00000 0.01604 0.01263 1.87808 A34 1.90538 0.00076 0.00000 0.01502 0.00837 1.91375 A35 2.02658 -0.00032 0.00000 -0.00040 0.00266 2.02923 A36 2.34847 -0.00037 0.00000 -0.01241 -0.00929 2.33918 A37 2.06039 -0.00045 0.00000 -0.01372 -0.00789 2.05250 A38 1.95297 0.00008 0.00000 -0.01226 -0.01579 1.93718 A39 1.87164 0.00019 0.00000 -0.00891 -0.00930 1.86233 A40 1.81614 -0.00031 0.00000 0.00978 0.00592 1.82206 A41 1.88477 0.00010 0.00000 0.02545 0.02523 1.91000 A42 1.86922 0.00048 0.00000 0.00256 0.00412 1.87334 A43 2.05032 -0.00043 0.00000 -0.00198 0.00234 2.05265 A44 1.87707 0.00016 0.00000 0.01343 0.00919 1.88626 A45 1.96219 -0.00041 0.00000 -0.00200 -0.00157 1.96061 A46 1.79674 -0.00001 0.00000 -0.00667 -0.00856 1.78818 A47 1.88080 0.00010 0.00000 -0.01677 -0.01755 1.86325 A48 1.88364 0.00074 0.00000 0.01638 0.01795 1.90159 A49 3.78809 -0.00038 0.00000 0.01011 0.00821 3.79630 A50 2.01416 0.00119 0.00000 0.03803 0.03896 2.05312 D1 -0.65778 -0.00146 0.00000 -0.09448 -0.09493 -0.75271 D2 -2.82525 -0.00148 0.00000 -0.07557 -0.07711 -2.90236 D3 1.32534 -0.00169 0.00000 -0.06610 -0.06928 1.25606 D4 1.47392 -0.00054 0.00000 -0.07536 -0.07464 1.39928 D5 -0.69355 -0.00056 0.00000 -0.05644 -0.05682 -0.75037 D6 -2.82614 -0.00077 0.00000 -0.04698 -0.04899 -2.87513 D7 -2.75548 -0.00096 0.00000 -0.09093 -0.08971 -2.84519 D8 1.36024 -0.00098 0.00000 -0.07201 -0.07189 1.28835 D9 -0.77235 -0.00119 0.00000 -0.06255 -0.06406 -0.83642 D10 -0.38349 0.00192 0.00000 0.12707 0.12743 -0.25606 D11 -2.60407 0.00209 0.00000 0.15404 0.15527 -2.44880 D12 -2.51361 0.00123 0.00000 0.10988 0.10954 -2.40407 D13 1.54900 0.00139 0.00000 0.13685 0.13738 1.68638 D14 1.70788 0.00142 0.00000 0.11347 0.11260 1.82047 D15 -0.51270 0.00159 0.00000 0.14045 0.14044 -0.37227 D16 0.93514 0.00065 0.00000 0.00313 0.00235 0.93749 D17 -2.31635 0.00185 0.00000 0.05502 0.05382 -2.26253 D18 3.08642 0.00076 0.00000 0.00756 0.00788 3.09430 D19 -0.16507 0.00197 0.00000 0.05945 0.05935 -0.10572 D20 -1.04717 0.00041 0.00000 0.02106 0.02275 -1.02442 D21 1.98453 0.00161 0.00000 0.07294 0.07422 2.05875 D22 0.92714 0.00032 0.00000 -0.12031 -0.12221 0.80492 D23 -1.08734 0.00047 0.00000 -0.12038 -0.11937 -1.20671 D24 3.12475 -0.00030 0.00000 -0.14799 -0.14665 2.97809 D25 2.97608 0.00002 0.00000 -0.12948 -0.13285 2.84323 D26 0.96161 0.00017 0.00000 -0.12954 -0.13001 0.83160 D27 -1.10950 -0.00061 0.00000 -0.15716 -0.15729 -1.26678 D28 -1.17213 -0.00019 0.00000 -0.12589 -0.12836 -1.30050 D29 3.09658 -0.00004 0.00000 -0.12595 -0.12552 2.97106 D30 1.02548 -0.00081 0.00000 -0.15357 -0.15280 0.87267 D31 1.25028 -0.00134 0.00000 -0.08705 -0.08670 1.16358 D32 -0.76388 -0.00253 0.00000 -0.12508 -0.12566 -0.88954 D33 -2.80018 -0.00223 0.00000 -0.12157 -0.12270 -2.92287 D34 -2.83428 -0.00202 0.00000 -0.09511 -0.09367 -2.92795 D35 1.43474 -0.00322 0.00000 -0.13314 -0.13263 1.30211 D36 -0.60156 -0.00291 0.00000 -0.12963 -0.12967 -0.73122 D37 -0.69055 -0.00181 0.00000 -0.08616 -0.08341 -0.77395 D38 -2.70471 -0.00301 0.00000 -0.12419 -0.12237 -2.82708 D39 1.54218 -0.00270 0.00000 -0.12068 -0.11940 1.42278 D40 -1.03643 -0.00010 0.00000 -0.00914 -0.00842 -1.04485 D41 2.05612 0.00008 0.00000 -0.00909 -0.00821 2.04791 D42 3.12746 0.00026 0.00000 -0.00535 -0.00533 3.12213 D43 -0.06317 0.00044 0.00000 -0.00530 -0.00512 -0.06829 D44 1.05009 0.00011 0.00000 -0.00758 -0.00937 1.04073 D45 -2.14054 0.00029 0.00000 -0.00753 -0.00916 -2.14970 D46 -1.20981 0.00191 0.00000 -0.08550 -0.08300 -1.29282 D47 0.89710 0.00120 0.00000 -0.09330 -0.09426 0.80284 D48 2.94193 0.00194 0.00000 -0.10245 -0.10339 2.83854 D49 -3.13992 0.00118 0.00000 -0.10609 -0.10236 3.04091 D50 -1.03300 0.00047 0.00000 -0.11389 -0.11362 -1.14662 D51 1.01183 0.00121 0.00000 -0.12304 -0.12275 0.88908 D52 0.95722 0.00177 0.00000 -0.09017 -0.08729 0.86993 D53 3.06414 0.00106 0.00000 -0.09798 -0.09854 2.96559 D54 -1.17421 0.00180 0.00000 -0.10713 -0.10768 -1.28189 D55 -0.02038 -0.00010 0.00000 0.03885 0.03862 0.01824 D56 -3.10941 -0.00027 0.00000 0.03902 0.03862 -3.07079 D57 -3.04394 -0.00137 0.00000 -0.01656 -0.01648 -3.06042 D58 0.15022 -0.00155 0.00000 -0.01639 -0.01648 0.13374 D59 0.53048 -0.00317 0.00000 -0.03694 -0.03729 0.49319 D60 -2.46385 -0.00492 0.00000 -0.07387 -0.07282 -2.53668 D61 -2.43960 0.00250 0.00000 -0.08644 -0.08186 -2.52146 D62 -0.38151 0.00247 0.00000 -0.07548 -0.07524 -0.45675 D63 1.60652 0.00333 0.00000 -0.06673 -0.06576 1.54075 D64 0.51391 0.00465 0.00000 -0.04020 -0.03732 0.47658 D65 2.57199 0.00462 0.00000 -0.02924 -0.03070 2.54129 D66 -1.72317 0.00549 0.00000 -0.02049 -0.02123 -1.74439 D67 -0.45951 0.00255 0.00000 0.14244 0.14156 -0.31795 D68 2.61401 0.00350 0.00000 0.16910 0.16804 2.78205 D69 2.38458 -0.00162 0.00000 -0.20147 -0.20483 2.17974 D70 0.20843 -0.00117 0.00000 -0.18411 -0.18369 0.02474 D71 -1.77386 -0.00161 0.00000 -0.20209 -0.20208 -1.97594 D72 -0.67119 -0.00284 0.00000 -0.23614 -0.23877 -0.90997 D73 -2.84734 -0.00239 0.00000 -0.21879 -0.21763 -3.06497 D74 1.45355 -0.00283 0.00000 -0.23677 -0.23602 1.21753 D75 0.03365 -0.00043 0.00000 0.17013 0.16945 0.20310 D76 -2.14265 0.00000 0.00000 0.16936 0.16685 -1.97580 D77 2.15457 -0.00041 0.00000 0.18476 0.18352 2.33810 D78 2.27717 -0.00116 0.00000 0.15207 0.15380 2.43098 D79 0.10087 -0.00074 0.00000 0.15129 0.15120 0.25207 D80 -1.88509 -0.00114 0.00000 0.16670 0.16788 -1.71722 D81 -2.01263 -0.00099 0.00000 0.18615 0.18680 -1.82582 D82 2.09425 -0.00057 0.00000 0.18538 0.18421 2.27846 D83 0.10829 -0.00097 0.00000 0.20078 0.20088 0.30917 Item Value Threshold Converged? Maximum Force 0.005488 0.000450 NO RMS Force 0.001452 0.000300 NO Maximum Displacement 0.751595 0.001800 NO RMS Displacement 0.123765 0.001200 NO Predicted change in Energy=-5.249902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282091 0.773658 1.179323 2 6 0 1.517157 1.321464 -0.232009 3 6 0 1.448425 -1.263768 -0.265769 4 6 0 1.456766 -0.725960 1.172935 5 1 0 1.967605 1.260111 1.916502 6 1 0 0.234900 1.035455 1.491915 7 1 0 2.464988 -0.964197 1.605712 8 1 0 0.701912 -1.242228 1.813784 9 6 0 2.722039 0.657784 -0.854734 10 6 0 2.714239 -0.691492 -0.871634 11 1 0 1.354449 -2.376872 -0.258798 12 1 0 1.640345 2.431943 -0.222004 13 1 0 3.494886 1.291603 -1.300805 14 1 0 3.513185 -1.348726 -1.218760 15 6 0 -1.065181 1.064132 -0.352742 16 8 0 -1.893168 -0.025596 -0.702882 17 6 0 -1.060533 -1.136520 -0.931359 18 6 0 0.351731 -0.671665 -1.160058 19 6 0 0.280452 0.864899 -1.005287 20 1 0 0.650149 -0.888481 -2.225400 21 1 0 0.218144 1.331979 -2.025423 22 8 0 -1.528068 1.841977 0.463235 23 8 0 -1.591033 -2.231720 -0.861375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532059 0.000000 3 C 2.503410 2.586366 0.000000 4 C 1.509770 2.483839 1.535961 0.000000 5 H 1.118033 2.196080 3.376658 2.181359 0.000000 6 H 1.123771 2.167464 3.138236 2.167323 1.798058 7 H 2.145039 3.082183 2.150717 1.122749 2.300332 8 H 2.191563 3.379706 2.209590 1.116703 2.806106 9 C 2.494848 1.509967 2.379356 2.761721 2.934573 10 C 2.898990 2.427781 1.515538 2.400560 3.484239 11 H 3.463996 3.702010 1.117086 2.187656 4.282001 12 H 2.200448 1.117336 3.700949 3.457152 2.460385 13 H 3.363891 2.248250 3.433544 3.787331 3.561550 14 H 3.902960 3.476740 2.275663 3.215105 4.361733 15 C 2.818029 2.597934 3.427083 3.448526 3.792844 16 O 3.776741 3.696837 3.590317 3.902723 4.839398 17 C 3.686686 3.629774 2.598860 3.306570 4.798310 18 C 2.902970 2.488384 1.533974 2.582035 3.975931 19 C 2.405022 1.528349 2.538163 2.942651 3.396988 20 H 3.841120 3.099866 2.149009 3.496530 4.848452 21 H 3.422588 2.214470 3.368661 3.999848 4.313300 22 O 3.090483 3.166653 4.363096 4.000901 3.830181 23 O 4.631586 4.762569 3.244994 3.961667 5.707310 6 7 8 9 10 6 H 0.000000 7 H 2.997474 0.000000 8 H 2.347242 1.796950 0.000000 9 C 3.440242 2.958158 3.848630 0.000000 10 C 3.836123 2.504744 3.400623 1.349405 0.000000 11 H 3.995293 2.589468 2.451289 3.381505 2.250577 12 H 2.619728 3.943901 4.304024 2.172107 3.366172 13 H 4.300280 3.820624 4.890978 1.094531 2.173998 14 H 4.876395 3.037140 4.136535 2.187352 1.091223 15 C 2.256943 4.517937 3.624328 3.841894 4.199462 16 O 3.235990 5.020368 3.814215 4.667998 4.658335 17 C 3.502554 4.346921 3.263924 4.187273 3.801384 18 C 3.156085 3.492981 3.048263 2.734779 2.380131 19 C 2.503434 3.864597 3.544683 2.454977 2.891978 20 H 4.206233 4.239905 4.054975 2.926156 2.476278 21 H 3.529855 4.848286 4.647589 2.845091 3.414111 22 O 2.194702 5.012421 4.038455 4.604647 5.118351 23 O 4.421136 4.913699 3.659667 5.191519 4.572502 11 12 13 14 15 11 H 0.000000 12 H 4.817446 0.000000 13 H 4.373209 2.429713 0.000000 14 H 2.576577 4.335263 2.641667 0.000000 15 C 4.207605 3.034447 4.663129 5.247219 0.000000 16 O 4.033946 4.330872 5.578857 5.589763 1.412681 17 C 2.796954 4.531209 5.175337 4.587650 2.275453 18 C 2.173809 3.488962 3.708592 3.233674 2.381678 19 C 3.495682 2.217762 3.256070 3.923808 1.508720 20 H 2.564930 4.002412 3.701374 3.069548 3.203420 21 H 4.262362 2.546546 3.356149 4.323677 2.125212 22 O 5.160322 3.294914 5.352085 6.198703 1.218658 23 O 3.009989 5.709672 6.202699 5.192345 3.376073 16 17 18 19 20 16 O 0.000000 17 C 1.406994 0.000000 18 C 2.380333 1.504289 0.000000 19 C 2.368344 2.410266 1.545983 0.000000 20 H 3.087247 2.159282 1.127394 2.167878 0.000000 21 H 2.837210 2.987554 2.186616 1.123710 2.270916 22 O 2.231805 3.321886 3.533712 2.526259 4.407810 23 O 2.232351 1.218930 2.509445 3.621079 2.947499 21 22 23 21 H 0.000000 22 O 3.082657 0.000000 23 O 4.162701 4.284106 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 -1.130411 -1.077880 1.118686 2 6 0 -1.274298 -1.160084 -0.404385 3 6 0 -0.967595 1.296813 0.343195 4 6 0 -1.166408 0.368366 1.550521 5 1 0 -1.926564 -1.674773 1.628448 6 1 0 -0.147263 -1.539057 1.407815 7 1 0 -2.186446 0.585730 1.966263 8 1 0 -0.434460 0.584491 2.365731 9 6 0 -2.346616 -0.208696 -0.878721 10 6 0 -2.214432 1.076651 -0.489741 11 1 0 -0.773856 2.340927 0.689854 12 1 0 -1.498418 -2.203253 -0.736060 13 1 0 -3.126264 -0.591047 -1.545020 14 1 0 -2.912191 1.894577 -0.676545 15 6 0 1.320034 -1.180419 -0.269150 16 8 0 2.274181 -0.139807 -0.220172 17 6 0 1.572649 1.078347 -0.160298 18 6 0 0.153337 0.867439 -0.611910 19 6 0 0.068905 -0.645070 -0.920541 20 1 0 -0.017801 1.418021 -1.580717 21 1 0 0.188550 -0.798986 -2.027211 22 8 0 1.627644 -2.210307 0.305161 23 8 0 2.191141 2.036434 0.270200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3223822 0.8824574 0.6755745 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 475.1973863540 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997488 -0.055991 -0.003761 0.043236 Ang= -8.12 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) = -0.139113699802 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9971 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 0.004061090 0.006574219 0.007169309 2 6 -0.000200235 -0.000176032 0.000887919 3 6 0.002188812 0.001406768 -0.000321073 4 6 -0.000334959 -0.008328470 0.001534356 5 1 0.001974696 -0.000663876 -0.000944812 6 1 0.004376707 0.000576895 0.006924896 7 1 0.000223522 -0.003012062 0.001941890 8 1 -0.002932708 0.001012211 -0.001901756 9 6 -0.002133220 -0.002902964 -0.003293006 10 6 -0.000770708 0.005587548 0.005102507 11 1 0.004884131 0.000074705 -0.002057417 12 1 -0.003083885 0.000192825 -0.000486609 13 1 0.001519747 -0.000295965 0.003120920 14 1 -0.001034192 0.000206666 -0.001833649 15 6 -0.003876347 -0.005997367 0.000119210 16 8 0.002316301 -0.003106765 0.009818580 17 6 -0.001445813 0.003334517 0.006098747 18 6 0.000339619 -0.004627872 -0.007699467 19 6 0.001290117 0.003766982 -0.011834715 20 1 -0.004085032 -0.004874724 -0.000516632 21 1 0.003172352 0.003365042 0.001287382 22 8 -0.005806238 0.006225248 -0.008872450 23 8 -0.000643757 0.001662469 -0.004244132 ------------------------------------------------------------------- Cartesian Forces: Max 0.011834715 RMS 0.004013293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010159334 RMS 0.002783499 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00186 0.00366 0.00585 0.01055 0.01402 Eigenvalues --- 0.01427 0.01713 0.02396 0.02463 0.02658 Eigenvalues --- 0.03215 0.03507 0.03622 0.03840 0.03919 Eigenvalues --- 0.04072 0.04313 0.04619 0.04895 0.04994 Eigenvalues --- 0.05179 0.05454 0.06224 0.06460 0.06986 Eigenvalues --- 0.07641 0.08268 0.08398 0.09140 0.10312 Eigenvalues --- 0.10443 0.10835 0.11198 0.13603 0.14545 Eigenvalues --- 0.17058 0.17567 0.22008 0.24816 0.24985 Eigenvalues --- 0.28326 0.30277 0.31109 0.32077 0.32479 Eigenvalues --- 0.32802 0.34551 0.37625 0.37739 0.37885 Eigenvalues --- 0.38312 0.39663 0.40033 0.40468 0.41380 Eigenvalues --- 0.41738 0.42582 0.43037 0.47878 0.60519 Eigenvalues --- 0.76640 1.34077 1.35116 Eigenvectors required to have negative eigenvalues: D13 D12 D15 D14 D4 1 0.22110 0.21164 0.21121 0.20175 -0.18573 D7 D60 D11 D74 D68 1 -0.18351 -0.18130 0.18039 -0.18021 0.17707 RFO step: Lambda0=1.476276121D-02 Lambda=-1.12675002D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11488690 RMS(Int)= 0.01462526 Iteration 2 RMS(Cart)= 0.01542387 RMS(Int)= 0.00163103 Iteration 3 RMS(Cart)= 0.00031518 RMS(Int)= 0.00159960 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00159960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89517 0.01016 0.00000 0.01352 0.01371 2.90888 R2 2.85305 0.00793 0.00000 0.00326 0.00314 2.85619 R3 2.11278 0.00030 0.00000 -0.00553 -0.00553 2.10724 R4 2.12362 -0.00202 0.00000 0.00430 0.00430 2.12792 R5 2.85342 -0.00036 0.00000 0.00342 0.00384 2.85726 R6 2.11146 -0.00015 0.00000 -0.00224 -0.00224 2.10922 R7 2.88816 0.00917 0.00000 0.00229 0.00226 2.89042 R8 2.90254 0.00241 0.00000 0.04195 0.04137 2.94391 R9 2.86395 -0.00265 0.00000 -0.00582 -0.00492 2.85904 R10 2.11099 -0.00050 0.00000 -0.00389 -0.00389 2.10709 R11 2.89879 0.00493 0.00000 0.00357 0.00272 2.90151 R12 2.12169 0.00159 0.00000 0.00362 0.00362 2.12531 R13 2.11026 0.00042 0.00000 -0.00212 -0.00212 2.10814 R14 2.55001 -0.00408 0.00000 -0.00765 -0.00604 2.54396 R15 2.06836 -0.00037 0.00000 0.00034 0.00034 2.06870 R16 2.06211 -0.00030 0.00000 -0.00052 -0.00052 2.06159 R17 2.66958 -0.00304 0.00000 -0.00382 -0.00229 2.66729 R18 2.85107 0.00589 0.00000 0.00440 0.00435 2.85542 R19 2.30293 0.00024 0.00000 -0.00065 -0.00065 2.30228 R20 2.65883 -0.00161 0.00000 0.00334 0.00443 2.66326 R21 2.84269 0.00204 0.00000 0.00148 0.00074 2.84343 R22 2.30344 -0.00146 0.00000 -0.00169 -0.00169 2.30175 R23 2.92148 0.00586 0.00000 0.03077 0.02786 2.94935 R24 2.13047 0.00034 0.00000 0.00021 0.00021 2.13067 R25 2.12350 0.00005 0.00000 -0.00268 -0.00268 2.12082 A1 1.91082 -0.00347 0.00000 -0.00901 -0.01777 1.89305 A2 1.93665 0.00113 0.00000 0.03053 0.03373 1.97038 A3 1.89222 0.00402 0.00000 -0.00095 -0.00089 1.89133 A4 1.94338 0.00222 0.00000 0.03703 0.03936 1.98274 A5 1.91812 -0.00155 0.00000 -0.04520 -0.04301 1.87511 A6 1.86146 -0.00224 0.00000 -0.01429 -0.01494 1.84652 A7 1.92323 -0.00418 0.00000 0.03126 0.02952 1.95275 A8 1.94339 -0.00102 0.00000 -0.00118 0.00052 1.94391 A9 1.80814 0.00839 0.00000 -0.00566 -0.00682 1.80132 A10 1.93109 0.00188 0.00000 -0.01121 -0.01060 1.92049 A11 1.88149 -0.00347 0.00000 -0.02993 -0.02985 1.85165 A12 1.97212 -0.00154 0.00000 0.01741 0.01770 1.98983 A13 1.81080 -0.00251 0.00000 -0.03306 -0.03466 1.77614 A14 1.92145 -0.00121 0.00000 -0.00018 0.00185 1.92330 A15 1.99852 0.00635 0.00000 0.02936 0.02679 2.02531 A16 2.03646 0.00062 0.00000 0.01300 0.01338 2.04984 A17 1.79089 -0.00182 0.00000 -0.00544 -0.00450 1.78638 A18 1.90510 -0.00106 0.00000 -0.00271 -0.00233 1.90277 A19 1.92957 0.00088 0.00000 -0.02579 -0.03255 1.89702 A20 1.95905 -0.00136 0.00000 0.00981 0.01189 1.97094 A21 1.86673 -0.00035 0.00000 -0.00658 -0.00372 1.86301 A22 1.95195 0.00112 0.00000 0.02361 0.02673 1.97868 A23 1.86263 -0.00101 0.00000 -0.01402 -0.01601 1.84661 A24 2.02644 0.00221 0.00000 0.01381 0.01134 2.03778 A25 2.06802 -0.00090 0.00000 -0.00880 -0.00785 2.06016 A26 2.18707 -0.00126 0.00000 -0.00692 -0.00588 2.18119 A27 1.95777 0.00142 0.00000 -0.00516 -0.00705 1.95072 A28 2.10744 -0.00065 0.00000 0.00537 0.00627 2.11372 A29 2.21678 -0.00073 0.00000 -0.00089 -0.00004 2.21674 A30 1.88987 0.00070 0.00000 0.01007 0.00852 1.89839 A31 2.02161 -0.00320 0.00000 -0.00508 -0.00449 2.01712 A32 2.36408 0.00264 0.00000 -0.00723 -0.00655 2.35754 A33 1.87808 0.00171 0.00000 -0.00301 -0.00476 1.87331 A34 1.91375 0.00230 0.00000 -0.00175 -0.00491 1.90885 A35 2.02923 -0.00175 0.00000 -0.00586 -0.00468 2.02456 A36 2.33918 -0.00045 0.00000 0.00596 0.00724 2.34642 A37 2.05250 0.00259 0.00000 -0.00457 -0.00132 2.05118 A38 1.93718 0.00006 0.00000 0.01659 0.01386 1.95104 A39 1.86233 -0.00164 0.00000 0.00747 0.00756 1.86989 A40 1.82206 -0.00211 0.00000 0.00148 -0.00047 1.82160 A41 1.91000 -0.00073 0.00000 -0.00930 -0.00976 1.90025 A42 1.87334 0.00191 0.00000 -0.01337 -0.01177 1.86157 A43 2.05265 0.00369 0.00000 0.00861 0.01062 2.06327 A44 1.88626 -0.00217 0.00000 -0.01117 -0.01330 1.87295 A45 1.96061 0.00041 0.00000 -0.00857 -0.00825 1.95237 A46 1.78818 -0.00058 0.00000 0.00360 0.00222 1.79040 A47 1.86325 -0.00268 0.00000 0.01174 0.01134 1.87459 A48 1.90159 0.00125 0.00000 -0.00411 -0.00288 1.89871 A49 3.79630 0.00052 0.00000 -0.03237 -0.03627 3.76003 A50 2.05312 0.00109 0.00000 -0.00283 -0.00315 2.04997 D1 -0.75271 -0.00295 0.00000 0.17028 0.17075 -0.58195 D2 -2.90236 -0.00169 0.00000 0.16333 0.16276 -2.73960 D3 1.25606 -0.00443 0.00000 0.14658 0.14548 1.40154 D4 1.39928 -0.00177 0.00000 0.23153 0.23209 1.63138 D5 -0.75037 -0.00051 0.00000 0.22459 0.22410 -0.52627 D6 -2.87513 -0.00325 0.00000 0.20783 0.20682 -2.66831 D7 -2.84519 -0.00144 0.00000 0.23095 0.23271 -2.61248 D8 1.28835 -0.00018 0.00000 0.22400 0.22472 1.51307 D9 -0.83642 -0.00292 0.00000 0.20725 0.20744 -0.62898 D10 -0.25606 0.00294 0.00000 -0.21356 -0.21160 -0.46766 D11 -2.44880 0.00181 0.00000 -0.23216 -0.23037 -2.67916 D12 -2.40407 0.00241 0.00000 -0.27108 -0.26978 -2.67385 D13 1.68638 0.00128 0.00000 -0.28969 -0.28854 1.39784 D14 1.82047 0.00481 0.00000 -0.24756 -0.24717 1.57331 D15 -0.37227 0.00368 0.00000 -0.26616 -0.26593 -0.63819 D16 0.93749 0.00342 0.00000 -0.00775 -0.01005 0.92743 D17 -2.26253 0.00423 0.00000 -0.04160 -0.04334 -2.30587 D18 3.09430 0.00050 0.00000 0.00476 0.00390 3.09820 D19 -0.10572 0.00132 0.00000 -0.02909 -0.02939 -0.13510 D20 -1.02442 -0.00253 0.00000 -0.00082 -0.00027 -1.02468 D21 2.05875 -0.00172 0.00000 -0.03467 -0.03355 2.02520 D22 0.80492 0.00335 0.00000 0.06596 0.06625 0.87118 D23 -1.20671 0.00345 0.00000 0.06429 0.06680 -1.13991 D24 2.97809 0.00309 0.00000 0.08214 0.08394 3.06203 D25 2.84323 0.00114 0.00000 0.08578 0.08370 2.92694 D26 0.83160 0.00124 0.00000 0.08412 0.08424 0.91585 D27 -1.26678 0.00088 0.00000 0.10196 0.10139 -1.16539 D28 -1.30050 0.00007 0.00000 0.06172 0.06055 -1.23995 D29 2.97106 0.00017 0.00000 0.06005 0.06109 3.03215 D30 0.87267 -0.00019 0.00000 0.07789 0.07823 0.95091 D31 1.16358 -0.00022 0.00000 0.14596 0.14523 1.30882 D32 -0.88954 -0.00131 0.00000 0.14879 0.14838 -0.74116 D33 -2.92287 -0.00049 0.00000 0.15687 0.15555 -2.76733 D34 -2.92795 -0.00172 0.00000 0.14086 0.14101 -2.78694 D35 1.30211 -0.00281 0.00000 0.14369 0.14416 1.44627 D36 -0.73122 -0.00199 0.00000 0.15177 0.15132 -0.57990 D37 -0.77395 0.00062 0.00000 0.15882 0.15976 -0.61419 D38 -2.82708 -0.00047 0.00000 0.16165 0.16291 -2.66416 D39 1.42278 0.00035 0.00000 0.16973 0.17007 1.59285 D40 -1.04485 -0.00322 0.00000 0.02040 0.02291 -1.02194 D41 2.04791 -0.00236 0.00000 0.00651 0.00819 2.05610 D42 3.12213 -0.00020 0.00000 0.03728 0.03828 -3.12277 D43 -0.06829 0.00065 0.00000 0.02340 0.02356 -0.04473 D44 1.04073 0.00205 0.00000 0.03748 0.03715 1.07787 D45 -2.14970 0.00291 0.00000 0.02360 0.02242 -2.12728 D46 -1.29282 0.00027 0.00000 0.01920 0.01879 -1.27402 D47 0.80284 -0.00060 0.00000 0.03150 0.02872 0.83156 D48 2.83854 0.00076 0.00000 0.02863 0.02649 2.86503 D49 3.04091 0.00159 0.00000 0.04889 0.05126 3.09216 D50 -1.14662 0.00073 0.00000 0.06118 0.06118 -1.08544 D51 0.88908 0.00209 0.00000 0.05831 0.05895 0.94803 D52 0.86993 0.00244 0.00000 0.03813 0.03932 0.90925 D53 2.96559 0.00158 0.00000 0.05042 0.04924 3.01484 D54 -1.28189 0.00294 0.00000 0.04755 0.04701 -1.23488 D55 0.01824 0.00020 0.00000 -0.05947 -0.05968 -0.04144 D56 -3.07079 -0.00073 0.00000 -0.04472 -0.04409 -3.11488 D57 -3.06042 -0.00071 0.00000 -0.02301 -0.02381 -3.08422 D58 0.13374 -0.00164 0.00000 -0.00826 -0.00822 0.12552 D59 0.49319 -0.00314 0.00000 0.01563 0.01544 0.50863 D60 -2.53668 -0.00442 0.00000 0.03242 0.03294 -2.50374 D61 -2.52146 0.00513 0.00000 0.07208 0.07458 -2.44687 D62 -0.45675 0.00397 0.00000 0.06529 0.06520 -0.39155 D63 1.54075 0.00408 0.00000 0.06673 0.06732 1.60807 D64 0.47658 0.00616 0.00000 0.05116 0.05277 0.52936 D65 2.54129 0.00499 0.00000 0.04437 0.04339 2.58468 D66 -1.74439 0.00511 0.00000 0.04581 0.04551 -1.69888 D67 -0.31795 0.00083 0.00000 -0.09171 -0.09247 -0.41041 D68 2.78205 0.00278 0.00000 -0.12511 -0.12601 2.65604 D69 2.17974 0.00107 0.00000 0.14904 0.14649 2.32624 D70 0.02474 0.00097 0.00000 0.12922 0.12962 0.15436 D71 -1.97594 0.00017 0.00000 0.14797 0.14758 -1.82836 D72 -0.90997 -0.00134 0.00000 0.19116 0.18925 -0.72072 D73 -3.06497 -0.00143 0.00000 0.17134 0.17237 -2.89260 D74 1.21753 -0.00223 0.00000 0.19009 0.19034 1.40787 D75 0.20310 -0.00223 0.00000 -0.11334 -0.11393 0.08918 D76 -1.97580 -0.00512 0.00000 -0.11979 -0.12088 -2.09668 D77 2.33810 -0.00231 0.00000 -0.13310 -0.13356 2.20453 D78 2.43098 -0.00042 0.00000 -0.10769 -0.10718 2.32380 D79 0.25207 -0.00332 0.00000 -0.11415 -0.11413 0.13794 D80 -1.71722 -0.00050 0.00000 -0.12745 -0.12681 -1.84403 D81 -1.82582 -0.00141 0.00000 -0.12342 -0.12350 -1.94933 D82 2.27846 -0.00430 0.00000 -0.12988 -0.13045 2.14800 D83 0.30917 -0.00149 0.00000 -0.14319 -0.14314 0.16603 Item Value Threshold Converged? Maximum Force 0.010159 0.000450 NO RMS Force 0.002783 0.000300 NO Maximum Displacement 0.562616 0.001800 NO RMS Displacement 0.120923 0.001200 NO Predicted change in Energy= 5.300888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201991 0.705647 1.199713 2 6 0 1.515804 1.304736 -0.183073 3 6 0 1.456200 -1.281733 -0.285610 4 6 0 1.563737 -0.761711 1.178943 5 1 0 1.677119 1.270844 2.035337 6 1 0 0.091748 0.777019 1.373626 7 1 0 2.639350 -0.878423 1.486034 8 1 0 0.972592 -1.365384 1.907397 9 6 0 2.719650 0.649254 -0.821220 10 6 0 2.700509 -0.693621 -0.913941 11 1 0 1.352119 -2.391864 -0.293271 12 1 0 1.668476 2.408766 -0.123017 13 1 0 3.492159 1.296764 -1.248248 14 1 0 3.484114 -1.335101 -1.319694 15 6 0 -1.072523 1.155042 -0.476920 16 8 0 -1.901290 0.052729 -0.777406 17 6 0 -1.076684 -1.088633 -0.837003 18 6 0 0.336319 -0.668236 -1.138246 19 6 0 0.309569 0.888242 -1.026306 20 1 0 0.567469 -0.910974 -2.214773 21 1 0 0.350539 1.325663 -2.059029 22 8 0 -1.562233 1.997161 0.254725 23 8 0 -1.611255 -2.148406 -0.563652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539312 0.000000 3 C 2.494090 2.589186 0.000000 4 C 1.511433 2.475396 1.557852 0.000000 5 H 1.115106 2.224525 3.457057 2.208516 0.000000 6 H 1.126045 2.174794 2.975441 2.138303 1.787491 7 H 2.158068 2.968915 2.168230 1.124664 2.418051 8 H 2.200593 3.434339 2.247255 1.115580 2.731743 9 C 2.527972 1.511997 2.368943 2.706956 3.103734 10 C 2.944663 2.435390 1.512937 2.382656 3.688453 11 H 3.441818 3.701863 1.115026 2.206716 4.352409 12 H 2.206317 1.116153 3.700172 3.428992 2.439965 13 H 3.403940 2.245137 3.423514 3.721208 3.751929 14 H 3.964864 3.483517 2.276974 3.203094 4.616536 15 C 2.861201 2.609252 3.516947 3.655912 3.726308 16 O 3.737064 3.687450 3.646285 4.061653 4.711723 17 C 3.544010 3.588430 2.599389 3.338074 4.626110 18 C 2.846575 2.489208 1.535415 2.623863 3.953403 19 C 2.405186 1.529547 2.563628 3.026286 3.374942 20 H 3.830770 3.152224 2.156148 3.540076 4.904598 21 H 3.424732 2.208505 3.341558 4.038990 4.304260 22 O 3.194049 3.185190 4.489326 4.270509 3.767163 23 O 4.378290 4.674134 3.199643 3.878161 5.409197 6 7 8 9 10 6 H 0.000000 7 H 3.040295 0.000000 8 H 2.377117 1.786829 0.000000 9 C 3.426301 2.768333 3.815276 0.000000 10 C 3.768471 2.407856 3.375931 1.346208 0.000000 11 H 3.795905 2.667094 2.457771 3.375984 2.255530 12 H 2.718199 3.786456 4.341778 2.165257 3.363845 13 H 4.325176 3.596529 4.836667 1.094711 2.167972 14 H 4.819042 2.965517 4.089349 2.184157 1.090948 15 C 2.218772 4.665423 4.027407 3.841217 4.224253 16 O 3.020552 5.158256 4.180719 4.659490 4.663929 17 C 3.119739 4.387436 3.436256 4.175243 3.798571 18 C 2.908277 3.497852 3.188542 2.741633 2.374942 19 C 2.412361 3.854976 3.758330 2.430570 2.869061 20 H 3.994025 4.241429 4.166881 3.001364 2.507841 21 H 3.485843 4.760685 4.833344 2.757243 3.303194 22 O 2.340158 5.238168 4.523646 4.616172 5.174656 23 O 3.900176 4.886892 3.659983 5.162362 4.564035 11 12 13 14 15 11 H 0.000000 12 H 4.814054 0.000000 13 H 4.370095 2.414231 0.000000 14 H 2.591466 4.329562 2.632847 0.000000 15 C 4.300368 3.034823 4.631561 5.260610 0.000000 16 O 4.098182 4.326935 5.555053 5.587729 1.411467 17 C 2.809473 4.503052 5.170451 4.592887 2.272390 18 C 2.171803 3.503323 3.719227 3.222769 2.397193 19 C 3.518998 2.230370 3.216369 3.886781 1.511021 20 H 2.549683 4.075332 3.789735 3.080237 3.158819 21 H 4.235690 2.580352 3.244685 4.176789 2.134781 22 O 5.296913 3.278657 5.319433 6.248870 1.218312 23 O 2.985627 5.631928 6.195378 5.214964 3.348212 16 17 18 19 20 16 O 0.000000 17 C 1.409338 0.000000 18 C 2.378422 1.504679 0.000000 19 C 2.376537 2.421893 1.560727 0.000000 20 H 3.014884 2.152453 1.127503 2.171669 0.000000 21 H 2.886807 3.059271 2.196286 1.122289 2.252523 22 O 2.227346 3.309041 3.556573 2.524754 4.369360 23 O 2.230427 1.218033 2.512789 3.622823 3.000714 21 22 23 21 H 0.000000 22 O 3.076210 0.000000 23 O 4.260744 4.225857 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970985 -0.957429 1.270857 2 6 0 -1.165334 -1.278076 -0.222092 3 6 0 -1.095600 1.279532 0.174975 4 6 0 -1.328734 0.493158 1.499424 5 1 0 -1.516409 -1.662686 1.940622 6 1 0 0.120195 -1.079257 1.520785 7 1 0 -2.426662 0.567713 1.731512 8 1 0 -0.801922 0.937674 2.376574 9 6 0 -2.309582 -0.493214 -0.822777 10 6 0 -2.281750 0.842362 -0.656235 11 1 0 -0.990580 2.369057 0.387556 12 1 0 -1.323258 -2.370722 -0.386351 13 1 0 -3.042983 -1.034848 -1.428704 14 1 0 -3.027258 1.562304 -0.996924 15 6 0 1.438752 -1.119205 -0.263245 16 8 0 2.290908 0.005901 -0.277595 17 6 0 1.475143 1.151647 -0.188002 18 6 0 0.092952 0.819963 -0.681554 19 6 0 0.109064 -0.729732 -0.866095 20 1 0 -0.044816 1.266286 -1.707750 21 1 0 0.156608 -0.962655 -1.962917 22 8 0 1.863363 -2.092933 0.333280 23 8 0 1.984920 2.131169 0.326071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3248901 0.8729987 0.6756047 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 474.7233941484 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998466 0.038796 0.003249 -0.039369 Ang= 6.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.132429224435 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9972 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 0.000717846 -0.000070400 0.002770628 2 6 -0.001083094 -0.001365051 0.003686109 3 6 0.001723845 0.004707437 0.008332273 4 6 -0.001047879 -0.007455796 -0.006183921 5 1 0.005471728 -0.001606109 -0.002092266 6 1 0.002420551 0.002491098 0.006984589 7 1 -0.000511666 -0.001796379 0.001754600 8 1 -0.004938703 0.000880297 -0.003805101 9 6 -0.001050216 0.003469891 -0.004338320 10 6 0.001202415 0.001832792 0.004541195 11 1 0.004844596 -0.000148334 -0.001757805 12 1 -0.004374482 0.000750664 -0.000672635 13 1 0.001775087 -0.000082228 0.003055827 14 1 -0.000784367 -0.000012880 -0.001464506 15 6 0.000301092 -0.006686705 0.002056354 16 8 0.002411766 -0.002566957 0.010286687 17 6 0.000349512 0.006982409 0.006472122 18 6 -0.001464819 0.000177786 -0.003673136 19 6 -0.000263837 -0.003507673 -0.012574786 20 1 -0.002916805 -0.005013980 0.000547486 21 1 0.002111716 0.003312613 0.001183126 22 8 -0.003730829 0.006844244 -0.008754692 23 8 -0.001163458 -0.001136736 -0.006353828 ------------------------------------------------------------------- Cartesian Forces: Max 0.012574786 RMS 0.004087868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007345586 RMS 0.002082283 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00173 0.00312 0.00585 0.01061 0.01409 Eigenvalues --- 0.01440 0.01718 0.02393 0.02463 0.02665 Eigenvalues --- 0.03224 0.03498 0.03617 0.03835 0.03919 Eigenvalues --- 0.04065 0.04305 0.04616 0.04893 0.05002 Eigenvalues --- 0.05176 0.05447 0.06200 0.06462 0.06976 Eigenvalues --- 0.07619 0.08284 0.08408 0.09135 0.10255 Eigenvalues --- 0.10428 0.10822 0.11162 0.13573 0.14481 Eigenvalues --- 0.17051 0.17533 0.22047 0.24848 0.25000 Eigenvalues --- 0.28259 0.30157 0.31074 0.32038 0.32439 Eigenvalues --- 0.32679 0.34558 0.37619 0.37744 0.37887 Eigenvalues --- 0.38436 0.39663 0.40022 0.40513 0.41458 Eigenvalues --- 0.41732 0.42544 0.42823 0.47894 0.60530 Eigenvalues --- 0.76591 1.34064 1.35121 Eigenvectors required to have negative eigenvalues: D66 D64 D65 D60 D63 1 0.33770 0.29136 0.28573 -0.27103 0.22457 D59 D68 D61 D62 D48 1 -0.18559 0.17963 0.17823 0.17259 0.16330 RFO step: Lambda0=1.907473250D-02 Lambda=-7.50839760D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12309095 RMS(Int)= 0.02634901 Iteration 2 RMS(Cart)= 0.02539192 RMS(Int)= 0.00235647 Iteration 3 RMS(Cart)= 0.00106644 RMS(Int)= 0.00211710 Iteration 4 RMS(Cart)= 0.00000274 RMS(Int)= 0.00211710 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00211710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90888 0.00480 0.00000 -0.00449 -0.00458 2.90430 R2 2.85619 0.00225 0.00000 -0.02419 -0.02365 2.83254 R3 2.10724 -0.00005 0.00000 0.00383 0.00383 2.11107 R4 2.12792 -0.00115 0.00000 -0.00561 -0.00561 2.12231 R5 2.85726 -0.00041 0.00000 0.01556 0.01622 2.87348 R6 2.10922 0.00011 0.00000 -0.00040 -0.00040 2.10883 R7 2.89042 0.00581 0.00000 -0.00743 -0.00872 2.88171 R8 2.94391 -0.00735 0.00000 -0.03198 -0.03156 2.91235 R9 2.85904 -0.00031 0.00000 0.01688 0.01777 2.87681 R10 2.10709 -0.00029 0.00000 0.00037 0.00037 2.10747 R11 2.90151 0.00302 0.00000 0.00372 0.00344 2.90495 R12 2.12531 0.00018 0.00000 0.00250 0.00250 2.12781 R13 2.10814 -0.00034 0.00000 0.00521 0.00521 2.11335 R14 2.54396 -0.00028 0.00000 0.00198 0.00384 2.54780 R15 2.06870 0.00001 0.00000 0.00026 0.00026 2.06896 R16 2.06159 -0.00001 0.00000 -0.00166 -0.00166 2.05994 R17 2.66729 -0.00272 0.00000 0.02125 0.02219 2.68947 R18 2.85542 0.00133 0.00000 0.00443 0.00183 2.85725 R19 2.30228 0.00097 0.00000 -0.00265 -0.00265 2.29963 R20 2.66326 -0.00228 0.00000 0.01157 0.01527 2.67853 R21 2.84343 0.00027 0.00000 0.00113 0.00250 2.84593 R22 2.30175 0.00007 0.00000 -0.00228 -0.00228 2.29947 R23 2.94935 0.00032 0.00000 0.00721 0.00178 2.95113 R24 2.13067 -0.00004 0.00000 0.00529 0.00529 2.13596 R25 2.12082 0.00028 0.00000 0.00613 0.00613 2.12695 A1 1.89305 -0.00155 0.00000 0.01001 0.00737 1.90042 A2 1.97038 0.00007 0.00000 -0.01815 -0.01687 1.95352 A3 1.89133 0.00262 0.00000 0.01620 0.01597 1.90730 A4 1.98274 0.00126 0.00000 -0.01210 -0.01080 1.97194 A5 1.87511 -0.00135 0.00000 0.01829 0.01813 1.89324 A6 1.84652 -0.00096 0.00000 -0.01141 -0.01156 1.83495 A7 1.95275 -0.00281 0.00000 -0.03076 -0.03041 1.92234 A8 1.94391 0.00044 0.00000 0.01265 0.01247 1.95638 A9 1.80132 0.00403 0.00000 0.00506 0.00344 1.80476 A10 1.92049 0.00041 0.00000 -0.02498 -0.02455 1.89594 A11 1.85165 -0.00120 0.00000 0.02619 0.02406 1.87571 A12 1.98983 -0.00090 0.00000 0.01353 0.01578 2.00561 A13 1.77614 -0.00065 0.00000 -0.00961 -0.00958 1.76656 A14 1.92330 -0.00112 0.00000 -0.00229 -0.00199 1.92130 A15 2.02531 0.00276 0.00000 0.02393 0.02195 2.04726 A16 2.04984 -0.00018 0.00000 0.01912 0.01979 2.06963 A17 1.78638 -0.00062 0.00000 -0.02843 -0.02938 1.75701 A18 1.90277 0.00000 0.00000 -0.00199 -0.00031 1.90247 A19 1.89702 0.00217 0.00000 0.03855 0.03617 1.93320 A20 1.97094 -0.00134 0.00000 0.01140 0.01160 1.98254 A21 1.86301 -0.00002 0.00000 -0.00654 -0.00559 1.85742 A22 1.97868 -0.00035 0.00000 -0.02480 -0.02401 1.95466 A23 1.84661 -0.00003 0.00000 -0.00763 -0.00860 1.83802 A24 2.03778 0.00022 0.00000 0.01080 0.00866 2.04644 A25 2.06016 -0.00006 0.00000 -0.00776 -0.00668 2.05348 A26 2.18119 -0.00005 0.00000 -0.00266 -0.00167 2.17952 A27 1.95072 0.00032 0.00000 -0.00841 -0.01021 1.94051 A28 2.11372 -0.00030 0.00000 0.00231 0.00320 2.11692 A29 2.21674 0.00002 0.00000 0.00636 0.00728 2.22402 A30 1.89839 0.00015 0.00000 -0.03897 -0.04951 1.84888 A31 2.01712 -0.00074 0.00000 -0.00756 -0.00444 2.01268 A32 2.35754 0.00083 0.00000 0.03307 0.03542 2.39296 A33 1.87331 0.00091 0.00000 -0.03055 -0.03735 1.83596 A34 1.90885 0.00156 0.00000 -0.01419 -0.01927 1.88958 A35 2.02456 -0.00064 0.00000 0.00452 0.00624 2.03080 A36 2.34642 -0.00075 0.00000 0.00512 0.00686 2.35329 A37 2.05118 0.00115 0.00000 0.04091 0.04691 2.09809 A38 1.95104 0.00083 0.00000 0.00133 -0.00412 1.94692 A39 1.86989 -0.00099 0.00000 -0.01412 -0.01515 1.85474 A40 1.82160 -0.00161 0.00000 -0.00118 -0.00417 1.81742 A41 1.90025 -0.00037 0.00000 0.01071 0.00973 1.90998 A42 1.86157 0.00104 0.00000 -0.04545 -0.04338 1.81820 A43 2.06327 0.00082 0.00000 0.08098 0.08588 2.14916 A44 1.87295 -0.00161 0.00000 -0.00609 -0.00860 1.86435 A45 1.95237 0.00077 0.00000 0.02215 0.02194 1.97430 A46 1.79040 0.00053 0.00000 -0.02299 -0.02831 1.76209 A47 1.87459 -0.00171 0.00000 -0.04353 -0.04656 1.82803 A48 1.89871 0.00131 0.00000 -0.04320 -0.04179 1.85692 A49 3.76003 0.00215 0.00000 0.03201 0.03058 3.79062 A50 2.04997 0.00057 0.00000 -0.00005 0.00059 2.05056 D1 -0.58195 -0.00381 0.00000 -0.08876 -0.08821 -0.67017 D2 -2.73960 -0.00261 0.00000 -0.04286 -0.04364 -2.78324 D3 1.40154 -0.00424 0.00000 -0.06890 -0.07172 1.32982 D4 1.63138 -0.00333 0.00000 -0.11014 -0.10882 1.52255 D5 -0.52627 -0.00212 0.00000 -0.06424 -0.06425 -0.59052 D6 -2.66831 -0.00376 0.00000 -0.09028 -0.09233 -2.76064 D7 -2.61248 -0.00279 0.00000 -0.12445 -0.12287 -2.73535 D8 1.51307 -0.00159 0.00000 -0.07855 -0.07830 1.43477 D9 -0.62898 -0.00322 0.00000 -0.10459 -0.10638 -0.73536 D10 -0.46766 0.00278 0.00000 0.10390 0.10504 -0.36262 D11 -2.67916 0.00254 0.00000 0.09797 0.09896 -2.58020 D12 -2.67385 0.00299 0.00000 0.12882 0.12925 -2.54459 D13 1.39784 0.00275 0.00000 0.12290 0.12317 1.52101 D14 1.57331 0.00433 0.00000 0.13795 0.13808 1.71139 D15 -0.63819 0.00409 0.00000 0.13203 0.13199 -0.50620 D16 0.92743 0.00109 0.00000 -0.01463 -0.01552 0.91192 D17 -2.30587 0.00235 0.00000 -0.01045 -0.01204 -2.31791 D18 3.09820 -0.00006 0.00000 -0.03868 -0.03744 3.06076 D19 -0.13510 0.00120 0.00000 -0.03450 -0.03397 -0.16907 D20 -1.02468 -0.00167 0.00000 -0.02044 -0.01785 -1.04253 D21 2.02520 -0.00041 0.00000 -0.01625 -0.01438 2.01082 D22 0.87118 0.00360 0.00000 -0.08731 -0.09032 0.78085 D23 -1.13991 0.00363 0.00000 -0.10170 -0.09957 -1.23949 D24 3.06203 0.00260 0.00000 -0.05782 -0.05551 3.00653 D25 2.92694 0.00177 0.00000 -0.10859 -0.11287 2.81407 D26 0.91585 0.00179 0.00000 -0.12298 -0.12212 0.79373 D27 -1.16539 0.00076 0.00000 -0.07910 -0.07805 -1.24344 D28 -1.23995 0.00090 0.00000 -0.11342 -0.11686 -1.35681 D29 3.03215 0.00092 0.00000 -0.12780 -0.12611 2.90604 D30 0.95091 -0.00011 0.00000 -0.08393 -0.08204 0.86886 D31 1.30882 -0.00044 0.00000 -0.05137 -0.05132 1.25750 D32 -0.74116 -0.00101 0.00000 -0.05132 -0.05190 -0.79306 D33 -2.76733 -0.00076 0.00000 -0.02436 -0.02550 -2.79283 D34 -2.78694 -0.00163 0.00000 -0.03567 -0.03466 -2.82161 D35 1.44627 -0.00219 0.00000 -0.03562 -0.03525 1.41102 D36 -0.57990 -0.00195 0.00000 -0.00865 -0.00885 -0.58875 D37 -0.61419 -0.00042 0.00000 -0.02160 -0.01929 -0.63349 D38 -2.66416 -0.00099 0.00000 -0.02155 -0.01988 -2.68405 D39 1.59285 -0.00074 0.00000 0.00541 0.00652 1.59937 D40 -1.02194 -0.00211 0.00000 -0.04317 -0.04284 -1.06478 D41 2.05610 -0.00141 0.00000 -0.03892 -0.03816 2.01794 D42 -3.12277 -0.00013 0.00000 -0.04378 -0.04412 3.11629 D43 -0.04473 0.00057 0.00000 -0.03953 -0.03944 -0.08418 D44 1.07787 0.00042 0.00000 -0.03124 -0.03300 1.04487 D45 -2.12728 0.00112 0.00000 -0.02699 -0.02832 -2.15559 D46 -1.27402 0.00138 0.00000 -0.17347 -0.17181 -1.44583 D47 0.83156 0.00076 0.00000 -0.14233 -0.14364 0.68793 D48 2.86503 0.00187 0.00000 -0.20492 -0.20619 2.65883 D49 3.09216 0.00140 0.00000 -0.15484 -0.15132 2.94085 D50 -1.08544 0.00078 0.00000 -0.12370 -0.12314 -1.20858 D51 0.94803 0.00189 0.00000 -0.18629 -0.18570 0.76233 D52 0.90925 0.00197 0.00000 -0.15994 -0.15764 0.75162 D53 3.01484 0.00135 0.00000 -0.12880 -0.12946 2.88537 D54 -1.23488 0.00246 0.00000 -0.19139 -0.19202 -1.42690 D55 -0.04144 0.00018 0.00000 0.07076 0.07065 0.02921 D56 -3.11488 -0.00056 0.00000 0.06644 0.06586 -3.04902 D57 -3.08422 -0.00118 0.00000 0.06648 0.06713 -3.01709 D58 0.12552 -0.00191 0.00000 0.06216 0.06234 0.18786 D59 0.50863 -0.00296 0.00000 0.20384 0.20281 0.71144 D60 -2.50374 -0.00458 0.00000 0.28611 0.28418 -2.21956 D61 -2.44687 0.00373 0.00000 -0.23566 -0.22981 -2.67669 D62 -0.39155 0.00253 0.00000 -0.21665 -0.21549 -0.60705 D63 1.60807 0.00356 0.00000 -0.29212 -0.28867 1.31941 D64 0.52936 0.00561 0.00000 -0.34746 -0.34577 0.18359 D65 2.58468 0.00441 0.00000 -0.32844 -0.33145 2.25323 D66 -1.69888 0.00545 0.00000 -0.40392 -0.40462 -2.10351 D67 -0.41041 0.00167 0.00000 -0.10012 -0.10025 -0.51067 D68 2.65604 0.00351 0.00000 -0.15061 -0.15085 2.50519 D69 2.32624 0.00012 0.00000 -0.00824 -0.01158 2.31466 D70 0.15436 -0.00044 0.00000 -0.03636 -0.03526 0.11910 D71 -1.82836 -0.00068 0.00000 0.01146 0.01204 -1.81632 D72 -0.72072 -0.00223 0.00000 0.05568 0.05291 -0.66782 D73 -2.89260 -0.00279 0.00000 0.02757 0.02923 -2.86337 D74 1.40787 -0.00303 0.00000 0.07539 0.07652 1.48439 D75 0.08918 -0.00169 0.00000 0.17596 0.17517 0.26434 D76 -2.09668 -0.00213 0.00000 0.09760 0.09542 -2.00126 D77 2.20453 -0.00096 0.00000 0.17433 0.17337 2.37791 D78 2.32380 -0.00086 0.00000 0.22718 0.22859 2.55239 D79 0.13794 -0.00129 0.00000 0.14882 0.14884 0.28679 D80 -1.84403 -0.00013 0.00000 0.22555 0.22680 -1.61723 D81 -1.94933 -0.00156 0.00000 0.21945 0.21997 -1.72936 D82 2.14800 -0.00200 0.00000 0.14109 0.14022 2.28823 D83 0.16603 -0.00083 0.00000 0.21783 0.21818 0.38421 Item Value Threshold Converged? Maximum Force 0.007346 0.000450 NO RMS Force 0.002082 0.000300 NO Maximum Displacement 0.730328 0.001800 NO RMS Displacement 0.137279 0.001200 NO Predicted change in Energy= 1.433801D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302086 0.786243 1.204388 2 6 0 1.530802 1.324814 -0.216757 3 6 0 1.410579 -1.268223 -0.219414 4 6 0 1.535294 -0.694420 1.205487 5 1 0 1.922886 1.326169 1.960081 6 1 0 0.237962 0.979143 1.507263 7 1 0 2.595420 -0.884843 1.533689 8 1 0 0.895718 -1.247700 1.937267 9 6 0 2.705439 0.609269 -0.865128 10 6 0 2.683884 -0.738796 -0.864338 11 1 0 1.253627 -2.371476 -0.175580 12 1 0 1.734752 2.421949 -0.222036 13 1 0 3.458742 1.223067 -1.369589 14 1 0 3.467783 -1.414106 -1.207432 15 6 0 -1.120880 1.057428 -0.388335 16 8 0 -1.913984 0.051470 -1.008457 17 6 0 -1.087464 -1.099223 -1.051404 18 6 0 0.346491 -0.647382 -1.138850 19 6 0 0.269352 0.902347 -0.962200 20 1 0 0.721022 -0.787150 -2.196099 21 1 0 0.201657 1.337176 -1.998139 22 8 0 -1.634882 1.610688 0.565908 23 8 0 -1.640808 -2.168662 -0.875957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536888 0.000000 3 C 2.501962 2.595824 0.000000 4 C 1.498916 2.469840 1.541151 0.000000 5 H 1.117132 2.211867 3.426883 2.191442 0.000000 6 H 1.123078 2.182469 3.067099 2.138914 1.778888 7 H 2.138617 3.013314 2.150395 1.125986 2.350040 8 H 2.199812 3.414818 2.217381 1.118337 2.771353 9 C 2.506715 1.520580 2.370356 2.712249 3.017970 10 C 2.918002 2.451009 1.522342 2.367574 3.580578 11 H 3.446425 3.706896 1.115223 2.190707 4.322214 12 H 2.213012 1.115942 3.704384 3.433564 2.449033 13 H 3.386346 2.248628 3.424091 3.742650 3.668267 14 H 3.917737 3.497859 2.286822 3.174058 4.464185 15 C 2.912228 2.670646 3.441725 3.558722 3.853802 16 O 3.972365 3.756960 3.662908 4.165984 5.015840 17 C 3.788605 3.664411 2.638368 3.483716 4.900385 18 C 2.908472 2.478388 1.537234 2.628951 3.997911 19 C 2.402941 1.524933 2.562323 2.975087 3.384306 20 H 3.791638 3.005650 2.148069 3.498918 4.815021 21 H 3.430839 2.222634 3.378381 4.021093 4.316278 22 O 3.116592 3.273506 4.263764 3.971473 3.831760 23 O 4.660464 4.764245 3.248507 4.073502 5.740807 6 7 8 9 10 6 H 0.000000 7 H 3.005454 0.000000 8 H 2.361435 1.784244 0.000000 9 C 3.442890 2.828215 3.817964 0.000000 10 C 3.815539 2.404098 3.362367 1.348238 0.000000 11 H 3.884608 2.632885 2.419730 3.386455 2.277206 12 H 2.704172 3.841640 4.339688 2.154439 3.362099 13 H 4.325414 3.690207 4.858918 1.094848 2.169006 14 H 4.850666 2.924873 4.065999 2.189153 1.090072 15 C 2.333639 4.612752 3.845609 3.881868 4.234292 16 O 3.438066 5.260601 4.273121 4.655186 4.667513 17 C 3.552905 4.504697 3.589876 4.164104 3.793147 18 C 3.107938 3.500933 3.181907 2.686770 2.355232 19 C 2.470856 3.851506 3.663597 2.455573 2.921111 20 H 4.131347 4.175431 4.162612 2.767559 2.372499 21 H 3.523826 4.810538 4.759278 2.842972 3.428792 22 O 2.189188 5.005970 4.056470 4.678578 5.120294 23 O 4.372435 5.039862 3.898251 5.158186 4.554954 11 12 13 14 15 11 H 0.000000 12 H 4.817734 0.000000 13 H 4.382799 2.392977 0.000000 14 H 2.623693 4.323161 2.642170 0.000000 15 C 4.176234 3.169259 4.686495 5.275911 0.000000 16 O 4.074078 4.421640 5.510830 5.581302 1.423207 17 C 2.804711 4.588180 5.114906 4.568783 2.256528 18 C 2.173312 3.491218 3.638396 3.214815 2.371251 19 C 3.507917 2.237058 3.231259 3.956773 1.511991 20 H 2.622261 3.901652 3.495598 2.985839 3.172237 21 H 4.264089 2.584889 3.319142 4.343081 2.102102 22 O 4.975029 3.554353 5.462728 6.191228 1.216911 23 O 2.984864 5.735479 6.144339 5.174643 3.303900 16 17 18 19 20 16 O 0.000000 17 C 1.417418 0.000000 18 C 2.369630 1.506000 0.000000 19 C 2.343734 2.419749 1.561670 0.000000 20 H 3.009491 2.162947 1.130302 2.140306 0.000000 21 H 2.666167 2.914477 2.167446 1.125535 2.195835 22 O 2.233313 3.202964 3.454116 2.542237 4.350700 23 O 2.240796 1.216828 2.516498 3.617629 3.038024 21 22 23 21 H 0.000000 22 O 3.165757 0.000000 23 O 4.116414 4.045058 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 -1.216846 -1.151294 1.050056 2 6 0 -1.291469 -1.152829 -0.485019 3 6 0 -0.969082 1.257876 0.422103 4 6 0 -1.331222 0.260678 1.539956 5 1 0 -1.975148 -1.833737 1.505283 6 1 0 -0.222292 -1.560717 1.373383 7 1 0 -2.407937 0.456605 1.804803 8 1 0 -0.755837 0.456721 2.478666 9 6 0 -2.307151 -0.126135 -0.960890 10 6 0 -2.180282 1.131338 -0.491411 11 1 0 -0.733551 2.255818 0.860690 12 1 0 -1.578183 -2.152272 -0.890280 13 1 0 -3.030544 -0.440978 -1.720015 14 1 0 -2.854793 1.971507 -0.656959 15 6 0 1.371607 -1.164411 -0.284415 16 8 0 2.318155 -0.112248 -0.434478 17 6 0 1.597960 1.077277 -0.159849 18 6 0 0.158291 0.856466 -0.542774 19 6 0 0.088924 -0.660656 -0.906565 20 1 0 -0.056696 1.385160 -1.518400 21 1 0 0.262722 -0.729453 -2.016471 22 8 0 1.705939 -2.062066 0.466125 23 8 0 2.204391 1.952000 0.429873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3548274 0.8495477 0.6753225 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 474.2535941404 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997745 -0.055615 0.008880 0.036502 Ang= -7.70 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) = -0.115205998058 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9976 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 -0.000493241 0.011503160 0.004947528 2 6 0.001359569 -0.004432224 0.003444251 3 6 0.003591606 0.004848111 -0.002246164 4 6 -0.000812553 -0.017392585 0.003714070 5 1 0.004800070 -0.001817463 -0.002013015 6 1 0.001537255 0.003042220 0.004137773 7 1 0.000139758 -0.002581836 0.002199962 8 1 -0.004588413 0.002992271 -0.002596051 9 6 -0.004186410 0.002199079 -0.004515001 10 6 -0.001167576 0.003629123 0.005558367 11 1 0.006262432 -0.000386626 -0.002900264 12 1 -0.006335603 0.001147019 0.000186534 13 1 0.002598329 -0.000024287 0.004313813 14 1 -0.001197704 -0.000025038 -0.002455739 15 6 0.003162946 -0.012706839 0.002891170 16 8 0.000206068 -0.008094862 0.013325321 17 6 0.000784539 0.010312411 0.012973696 18 6 -0.000100171 -0.000168803 -0.007225568 19 6 0.000234554 -0.001905693 -0.016109915 20 1 -0.005610671 -0.008712642 -0.001067820 21 1 0.005375866 0.006730368 0.001736466 22 8 -0.004785911 0.013036105 -0.009054235 23 8 -0.000774741 -0.001190971 -0.009245179 ------------------------------------------------------------------- Cartesian Forces: Max 0.017392585 RMS 0.005932283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011502787 RMS 0.002502628 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 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 --- 0.00187 0.00558 0.00680 0.01066 0.01407 Eigenvalues --- 0.01439 0.01712 0.02404 0.02461 0.02657 Eigenvalues --- 0.03203 0.03439 0.03606 0.03821 0.03885 Eigenvalues --- 0.04055 0.04318 0.04602 0.04846 0.04965 Eigenvalues --- 0.05181 0.05396 0.06202 0.06425 0.06969 Eigenvalues --- 0.07615 0.08260 0.08393 0.09161 0.10242 Eigenvalues --- 0.10418 0.10800 0.11137 0.13316 0.14363 Eigenvalues --- 0.16791 0.17425 0.21785 0.24695 0.25030 Eigenvalues --- 0.27813 0.29706 0.30986 0.31715 0.32291 Eigenvalues --- 0.32594 0.34505 0.37622 0.37721 0.37880 Eigenvalues --- 0.38048 0.39578 0.39981 0.40409 0.41270 Eigenvalues --- 0.41724 0.42051 0.42738 0.47858 0.60374 Eigenvalues --- 0.76529 1.34004 1.35111 Eigenvectors required to have negative eigenvalues: D13 D15 D12 D14 D11 1 0.24095 0.22906 0.22590 0.21401 0.20933 D10 D4 D7 D5 D8 1 0.19427 -0.19424 -0.19325 -0.17847 -0.17747 RFO step: Lambda0=9.961090880D-03 Lambda=-2.19194830D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15777344 RMS(Int)= 0.01662335 Iteration 2 RMS(Cart)= 0.01781446 RMS(Int)= 0.00280537 Iteration 3 RMS(Cart)= 0.00027308 RMS(Int)= 0.00279222 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00279222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90430 0.00480 0.00000 0.01865 0.01798 2.92227 R2 2.83254 0.01150 0.00000 0.01120 0.01048 2.84303 R3 2.11107 0.00043 0.00000 -0.00412 -0.00412 2.10695 R4 2.12231 0.00018 0.00000 0.00413 0.00413 2.12644 R5 2.87348 -0.00171 0.00000 -0.00636 -0.00527 2.86821 R6 2.10883 -0.00003 0.00000 -0.00144 -0.00144 2.10738 R7 2.88171 0.00337 0.00000 0.01541 0.01365 2.89536 R8 2.91235 0.00183 0.00000 -0.02076 -0.02062 2.89173 R9 2.87681 -0.00240 0.00000 -0.00280 -0.00115 2.87566 R10 2.10747 -0.00061 0.00000 -0.00097 -0.00097 2.10650 R11 2.90495 0.00190 0.00000 0.00600 0.00598 2.91093 R12 2.12781 0.00121 0.00000 0.00486 0.00486 2.13267 R13 2.11335 -0.00055 0.00000 -0.00395 -0.00395 2.10940 R14 2.54780 0.00017 0.00000 -0.00389 -0.00053 2.54727 R15 2.06896 -0.00021 0.00000 -0.00019 -0.00019 2.06877 R16 2.05994 -0.00007 0.00000 0.00002 0.00002 2.05996 R17 2.68947 -0.00145 0.00000 -0.01990 -0.01703 2.67244 R18 2.85725 0.00164 0.00000 -0.00216 -0.00429 2.85296 R19 2.29963 0.00085 0.00000 0.00193 0.00193 2.30156 R20 2.67853 -0.00366 0.00000 -0.01446 -0.00996 2.66857 R21 2.84593 -0.00065 0.00000 -0.00205 -0.00200 2.84393 R22 2.29947 0.00007 0.00000 0.00154 0.00154 2.30101 R23 2.95113 0.00098 0.00000 0.00948 0.00223 2.95336 R24 2.13596 0.00022 0.00000 -0.00123 -0.00123 2.13473 R25 2.12695 0.00068 0.00000 -0.00549 -0.00549 2.12146 A1 1.90042 -0.00234 0.00000 -0.00931 -0.01735 1.88306 A2 1.95352 0.00049 0.00000 0.01406 0.01766 1.97118 A3 1.90730 0.00105 0.00000 0.00068 0.00096 1.90826 A4 1.97194 0.00107 0.00000 0.01854 0.02239 1.99433 A5 1.89324 0.00023 0.00000 -0.02564 -0.02473 1.86851 A6 1.83495 -0.00039 0.00000 0.00024 -0.00071 1.83424 A7 1.92234 -0.00103 0.00000 0.03172 0.03152 1.95386 A8 1.95638 -0.00154 0.00000 -0.01185 -0.01092 1.94546 A9 1.80476 0.00446 0.00000 0.01112 0.00819 1.81295 A10 1.89594 0.00184 0.00000 0.01476 0.01568 1.91162 A11 1.87571 -0.00274 0.00000 -0.04753 -0.05034 1.82537 A12 2.00561 -0.00109 0.00000 0.00153 0.00508 2.01069 A13 1.76656 -0.00020 0.00000 -0.01692 -0.01754 1.74902 A14 1.92130 -0.00137 0.00000 0.01169 0.01293 1.93424 A15 2.04726 0.00242 0.00000 0.00593 0.00247 2.04974 A16 2.06963 0.00036 0.00000 -0.00531 -0.00402 2.06561 A17 1.75701 -0.00101 0.00000 0.02016 0.01850 1.77550 A18 1.90247 0.00005 0.00000 -0.01494 -0.01226 1.89021 A19 1.93320 -0.00075 0.00000 -0.03718 -0.04470 1.88849 A20 1.98254 -0.00131 0.00000 0.01899 0.02068 2.00322 A21 1.85742 0.00103 0.00000 0.02200 0.02501 1.88243 A22 1.95466 0.00155 0.00000 0.02522 0.02877 1.98343 A23 1.83802 -0.00067 0.00000 -0.01090 -0.01383 1.82419 A24 2.04644 0.00140 0.00000 -0.00159 -0.00540 2.04104 A25 2.05348 -0.00053 0.00000 0.00080 0.00257 2.05605 A26 2.17952 -0.00078 0.00000 -0.00131 0.00036 2.17988 A27 1.94051 0.00076 0.00000 0.00471 0.00187 1.94238 A28 2.11692 -0.00042 0.00000 -0.00253 -0.00115 2.11576 A29 2.22402 -0.00028 0.00000 -0.00296 -0.00156 2.22246 A30 1.84888 0.00024 0.00000 0.03901 0.03207 1.88095 A31 2.01268 -0.00162 0.00000 0.00444 0.00678 2.01946 A32 2.39296 0.00195 0.00000 -0.02975 -0.02720 2.36576 A33 1.83596 0.00172 0.00000 0.02434 0.02049 1.85645 A34 1.88958 0.00201 0.00000 0.01800 0.01370 1.90328 A35 2.03080 -0.00121 0.00000 -0.00730 -0.00565 2.02515 A36 2.35329 -0.00043 0.00000 -0.00593 -0.00400 2.34929 A37 2.09809 -0.00024 0.00000 -0.01323 -0.00526 2.09283 A38 1.94692 0.00092 0.00000 0.03053 0.02263 1.96955 A39 1.85474 -0.00043 0.00000 -0.00951 -0.00952 1.84522 A40 1.81742 -0.00117 0.00000 -0.00453 -0.00639 1.81103 A41 1.90998 -0.00018 0.00000 -0.01195 -0.01376 1.89622 A42 1.81820 0.00138 0.00000 0.01241 0.01496 1.83315 A43 2.14916 -0.00169 0.00000 -0.08071 -0.07419 2.07497 A44 1.86435 0.00005 0.00000 -0.00363 -0.01078 1.85357 A45 1.97430 0.00016 0.00000 -0.00099 0.00033 1.97463 A46 1.76209 0.00064 0.00000 0.03407 0.03087 1.79296 A47 1.82803 0.00009 0.00000 0.04435 0.04173 1.86976 A48 1.85692 0.00121 0.00000 0.02214 0.02420 1.88112 A49 3.79062 0.00029 0.00000 -0.01518 -0.01970 3.77092 A50 2.05056 0.00053 0.00000 -0.02805 -0.02762 2.02294 D1 -0.67017 -0.00204 0.00000 0.16322 0.16316 -0.50701 D2 -2.78324 -0.00263 0.00000 0.13039 0.12821 -2.65503 D3 1.32982 -0.00334 0.00000 0.12796 0.12290 1.45272 D4 1.52255 -0.00203 0.00000 0.19022 0.19175 1.71431 D5 -0.59052 -0.00262 0.00000 0.15739 0.15680 -0.43372 D6 -2.76064 -0.00334 0.00000 0.15496 0.15149 -2.60915 D7 -2.73535 -0.00156 0.00000 0.19918 0.20200 -2.53334 D8 1.43477 -0.00215 0.00000 0.16634 0.16705 1.60182 D9 -0.73536 -0.00287 0.00000 0.16392 0.16174 -0.57362 D10 -0.36262 0.00253 0.00000 -0.20479 -0.20271 -0.56532 D11 -2.58020 0.00210 0.00000 -0.22328 -0.22049 -2.80069 D12 -2.54459 0.00289 0.00000 -0.22927 -0.22857 -2.77316 D13 1.52101 0.00247 0.00000 -0.24776 -0.24635 1.27466 D14 1.71139 0.00260 0.00000 -0.22400 -0.22455 1.48683 D15 -0.50620 0.00217 0.00000 -0.24249 -0.24233 -0.74853 D16 0.91192 0.00244 0.00000 -0.02152 -0.02372 0.88820 D17 -2.31791 0.00339 0.00000 -0.04635 -0.04914 -2.36705 D18 3.06076 0.00108 0.00000 -0.00620 -0.00550 3.05525 D19 -0.16907 0.00202 0.00000 -0.03102 -0.03093 -0.20000 D20 -1.04253 -0.00085 0.00000 -0.02517 -0.02122 -1.06375 D21 2.01082 0.00010 0.00000 -0.05000 -0.04664 1.96418 D22 0.78085 0.00180 0.00000 0.14676 0.14456 0.92542 D23 -1.23949 0.00199 0.00000 0.15610 0.15804 -1.08144 D24 3.00653 0.00039 0.00000 0.13193 0.13516 -3.14150 D25 2.81407 0.00158 0.00000 0.16773 0.16249 2.97656 D26 0.79373 0.00176 0.00000 0.17708 0.17597 0.96970 D27 -1.24344 0.00016 0.00000 0.15291 0.15309 -1.09036 D28 -1.35681 0.00122 0.00000 0.15282 0.14945 -1.20736 D29 2.90604 0.00140 0.00000 0.16217 0.16292 3.06896 D30 0.86886 -0.00020 0.00000 0.13800 0.14004 1.00890 D31 1.25750 -0.00120 0.00000 0.12905 0.12862 1.38612 D32 -0.79306 -0.00173 0.00000 0.15710 0.15624 -0.63682 D33 -2.79283 -0.00232 0.00000 0.14453 0.14236 -2.65047 D34 -2.82161 -0.00160 0.00000 0.11865 0.11990 -2.70171 D35 1.41102 -0.00214 0.00000 0.14670 0.14752 1.55853 D36 -0.58875 -0.00273 0.00000 0.13413 0.13364 -0.45511 D37 -0.63349 -0.00079 0.00000 0.11316 0.11645 -0.51704 D38 -2.68405 -0.00132 0.00000 0.14121 0.14407 -2.53998 D39 1.59937 -0.00191 0.00000 0.12864 0.13019 1.72956 D40 -1.06478 -0.00193 0.00000 0.02219 0.02390 -1.04088 D41 2.01794 -0.00094 0.00000 0.00893 0.01101 2.02895 D42 3.11629 -0.00024 0.00000 0.02299 0.02278 3.13907 D43 -0.08418 0.00075 0.00000 0.00972 0.00989 -0.07429 D44 1.04487 0.00025 0.00000 0.02978 0.02680 1.07167 D45 -2.15559 0.00124 0.00000 0.01651 0.01390 -2.14169 D46 -1.44583 0.00317 0.00000 0.12965 0.13126 -1.31458 D47 0.68793 0.00216 0.00000 0.14079 0.13900 0.82693 D48 2.65883 0.00399 0.00000 0.16494 0.16244 2.82127 D49 2.94085 0.00312 0.00000 0.13523 0.13986 3.08070 D50 -1.20858 0.00211 0.00000 0.14637 0.14761 -1.06097 D51 0.76233 0.00395 0.00000 0.17052 0.17104 0.93337 D52 0.75162 0.00325 0.00000 0.13728 0.14018 0.89180 D53 2.88537 0.00224 0.00000 0.14842 0.14793 3.03330 D54 -1.42690 0.00408 0.00000 0.17257 0.17136 -1.25554 D55 0.02921 -0.00017 0.00000 -0.06588 -0.06593 -0.03672 D56 -3.04902 -0.00123 0.00000 -0.05165 -0.05209 -3.10111 D57 -3.01709 -0.00122 0.00000 -0.03919 -0.03859 -3.05569 D58 0.18786 -0.00228 0.00000 -0.02495 -0.02475 0.16311 D59 0.71144 -0.00433 0.00000 -0.12444 -0.12372 0.58772 D60 -2.21956 -0.00669 0.00000 -0.16927 -0.16820 -2.38775 D61 -2.67669 0.00440 0.00000 0.19012 0.19810 -2.47859 D62 -0.60705 0.00404 0.00000 0.16772 0.16752 -0.43953 D63 1.31941 0.00560 0.00000 0.21709 0.22034 1.53974 D64 0.18359 0.00677 0.00000 0.26058 0.26503 0.44861 D65 2.25323 0.00640 0.00000 0.23817 0.23445 2.48767 D66 -2.10351 0.00797 0.00000 0.28754 0.28726 -1.81624 D67 -0.51067 0.00237 0.00000 0.01950 0.01818 -0.49249 D68 2.50519 0.00481 0.00000 0.05038 0.04822 2.55342 D69 2.31466 -0.00046 0.00000 0.11216 0.10631 2.42096 D70 0.11910 -0.00049 0.00000 0.08411 0.08494 0.20405 D71 -1.81632 -0.00143 0.00000 0.07701 0.07651 -1.73982 D72 -0.66782 -0.00353 0.00000 0.07259 0.06806 -0.59975 D73 -2.86337 -0.00356 0.00000 0.04454 0.04670 -2.81667 D74 1.48439 -0.00450 0.00000 0.03744 0.03826 1.52265 D75 0.26434 -0.00300 0.00000 -0.22683 -0.22729 0.03705 D76 -2.00126 -0.00142 0.00000 -0.15028 -0.15290 -2.15416 D77 2.37791 -0.00214 0.00000 -0.21816 -0.21981 2.15810 D78 2.55239 -0.00355 0.00000 -0.22630 -0.22332 2.32907 D79 0.28679 -0.00197 0.00000 -0.14975 -0.14893 0.13786 D80 -1.61723 -0.00269 0.00000 -0.21763 -0.21584 -1.83307 D81 -1.72936 -0.00366 0.00000 -0.23640 -0.23522 -1.96458 D82 2.28823 -0.00209 0.00000 -0.15985 -0.16083 2.12739 D83 0.38421 -0.00280 0.00000 -0.22772 -0.22774 0.15647 Item Value Threshold Converged? Maximum Force 0.011503 0.000450 NO RMS Force 0.002503 0.000300 NO Maximum Displacement 0.760074 0.001800 NO RMS Displacement 0.164952 0.001200 NO Predicted change in Energy=-7.789881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.181564 0.664631 1.215739 2 6 0 1.501457 1.299098 -0.157751 3 6 0 1.452315 -1.288206 -0.252754 4 6 0 1.628312 -0.771445 1.176796 5 1 0 1.593155 1.249529 2.071075 6 1 0 0.067409 0.659554 1.373373 7 1 0 2.730707 -0.788859 1.417773 8 1 0 1.162360 -1.427443 1.950463 9 6 0 2.701640 0.646018 -0.818613 10 6 0 2.693311 -0.698994 -0.907302 11 1 0 1.324674 -2.395554 -0.260931 12 1 0 1.676102 2.396969 -0.069412 13 1 0 3.448732 1.299535 -1.280391 14 1 0 3.476076 -1.339642 -1.313661 15 6 0 -1.086487 1.195958 -0.549600 16 8 0 -1.913056 0.108681 -0.916420 17 6 0 -1.106230 -1.047804 -0.840665 18 6 0 0.326131 -0.665232 -1.099177 19 6 0 0.311412 0.896219 -1.034672 20 1 0 0.577724 -0.911768 -2.172505 21 1 0 0.386837 1.283468 -2.085691 22 8 0 -1.590043 2.012902 0.200332 23 8 0 -1.668623 -2.069835 -0.491640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546401 0.000000 3 C 2.458322 2.589515 0.000000 4 C 1.504464 2.466629 1.530239 0.000000 5 H 1.114950 2.231263 3.443852 2.210272 0.000000 6 H 1.125263 2.193138 2.890679 2.126692 1.778415 7 H 2.133845 2.890138 2.162012 1.128560 2.424016 8 H 2.217422 3.463175 2.226573 1.116246 2.714094 9 C 2.539599 1.517791 2.371125 2.672619 3.153294 10 C 2.941454 2.444323 1.521735 2.341568 3.725294 11 H 3.400847 3.700318 1.114709 2.190202 4.335546 12 H 2.212956 1.115179 3.696513 3.405020 2.430058 13 H 3.431300 2.247710 3.426094 3.693326 3.831187 14 H 3.959767 3.492592 2.285559 3.152691 4.658931 15 C 2.922804 2.619473 3.564366 3.771107 3.748504 16 O 3.798927 3.694803 3.703710 4.206835 4.745542 17 C 3.520686 3.574123 2.636207 3.409435 4.587227 18 C 2.803414 2.475129 1.540396 2.624311 3.914352 19 C 2.423870 1.532158 2.585492 3.066907 3.378366 20 H 3.785479 3.130566 2.142909 3.513011 4.869320 21 H 3.451664 2.227010 3.332928 4.050647 4.328401 22 O 3.245103 3.192979 4.512045 4.366220 3.770301 23 O 4.303024 4.637953 3.226184 3.916539 5.312710 6 7 8 9 10 6 H 0.000000 7 H 3.032001 0.000000 8 H 2.426419 1.775179 0.000000 9 C 3.426975 2.657280 3.786344 0.000000 10 C 3.733965 2.327111 3.322841 1.347958 0.000000 11 H 3.685831 2.715961 2.419473 3.384996 2.273605 12 H 2.772748 3.670614 4.355451 2.163067 3.364782 13 H 4.345732 3.486694 4.806487 1.094747 2.168864 14 H 4.778698 2.884384 4.001936 2.188074 1.090082 15 C 2.305868 4.730858 4.264957 3.837278 4.243308 16 O 3.077150 5.274331 4.476257 4.646903 4.676648 17 C 3.032238 4.459785 3.616770 4.167660 3.816101 18 C 2.817002 3.483146 3.252775 2.727844 2.375184 19 C 2.431919 3.834966 3.877441 2.412979 2.869559 20 H 3.911870 4.188143 4.196020 2.961543 2.474211 21 H 3.529366 4.697076 4.923516 2.714800 3.261683 22 O 2.440230 5.291588 4.740744 4.617917 5.189254 23 O 3.733852 4.963957 3.793548 5.155770 4.591128 11 12 13 14 15 11 H 0.000000 12 H 4.809205 0.000000 13 H 4.382305 2.411026 0.000000 14 H 2.617579 4.330164 2.639528 0.000000 15 C 4.335433 3.050394 4.594887 5.275418 0.000000 16 O 4.145329 4.340016 5.504487 5.594477 1.414194 17 C 2.839334 4.494738 5.143057 4.615888 2.262648 18 C 2.166509 3.501415 3.693749 3.228465 2.400323 19 C 3.530034 2.246410 3.172667 3.884843 1.509722 20 H 2.532523 4.071507 3.732079 3.053053 3.137822 21 H 4.212420 2.639596 3.166065 4.125546 2.130239 22 O 5.304981 3.299693 5.300065 6.260774 1.217934 23 O 3.019793 5.596231 6.177549 5.260878 3.317777 16 17 18 19 20 16 O 0.000000 17 C 1.412149 0.000000 18 C 2.376194 1.504941 0.000000 19 C 2.362722 2.413830 1.562852 0.000000 20 H 2.970361 2.151280 1.129652 2.152766 0.000000 21 H 2.834930 3.035485 2.185023 1.122627 2.205228 22 O 2.231038 3.268895 3.540176 2.527400 4.345488 23 O 2.232962 1.217642 2.514171 3.607340 3.035210 21 22 23 21 H 0.000000 22 O 3.109024 0.000000 23 O 4.243885 4.141708 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967560 -0.891926 1.313007 2 6 0 -1.120122 -1.307829 -0.168581 3 6 0 -1.148391 1.262685 0.143262 4 6 0 -1.455838 0.524677 1.448043 5 1 0 -1.446659 -1.610891 2.017753 6 1 0 0.123115 -0.892933 1.589849 7 1 0 -2.577383 0.485411 1.567384 8 1 0 -1.095930 1.058617 2.359843 9 6 0 -2.265680 -0.579269 -0.847246 10 6 0 -2.293368 0.762904 -0.725601 11 1 0 -1.057937 2.359533 0.320230 12 1 0 -1.266019 -2.408717 -0.270483 13 1 0 -2.937808 -1.164536 -1.482994 14 1 0 -3.050318 1.446202 -1.110840 15 6 0 1.489700 -1.100779 -0.255761 16 8 0 2.313115 0.044418 -0.358003 17 6 0 1.464333 1.160849 -0.192730 18 6 0 0.080670 0.799611 -0.661593 19 6 0 0.141085 -0.752086 -0.837922 20 1 0 -0.065133 1.207579 -1.704865 21 1 0 0.189368 -0.970468 -1.938044 22 8 0 1.939044 -2.016881 0.409228 23 8 0 1.952307 2.124611 0.369137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3427527 0.8568227 0.6741157 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 474.3955720290 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996443 0.069707 -0.000987 -0.047349 Ang= 9.67 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) = -0.121875938077 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9974 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 -0.003100029 0.006289643 0.000807139 2 6 -0.000485916 -0.003799241 0.001325135 3 6 0.002584012 0.002087492 -0.007958887 4 6 0.000612565 -0.006221669 0.012068378 5 1 0.006627454 -0.001248298 -0.002267171 6 1 0.000056385 0.003874468 0.003142597 7 1 -0.000016870 -0.003762680 0.002385363 8 1 -0.007456053 0.002521438 -0.002626736 9 6 -0.001635612 0.002430100 -0.004128401 10 6 -0.001220611 0.002638227 0.001145784 11 1 0.005937922 -0.000708385 -0.002697736 12 1 -0.005782157 0.000829974 -0.000864713 13 1 0.002365126 -0.000151182 0.003921522 14 1 -0.000963416 0.000003112 -0.001946531 15 6 0.002079863 -0.008723479 0.005644975 16 8 0.000289227 -0.003401842 0.012336514 17 6 0.001907327 0.005992272 0.008260568 18 6 -0.000458643 -0.000584629 -0.007387855 19 6 0.002994391 -0.001848006 -0.005882804 20 1 -0.004241969 -0.006712719 0.000222422 21 1 0.003524017 0.005320858 0.002254987 22 8 -0.002462421 0.007444829 -0.010111142 23 8 -0.001154592 -0.002270282 -0.007643408 ------------------------------------------------------------------- Cartesian Forces: Max 0.012336514 RMS 0.004587581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008993172 RMS 0.002050688 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 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 --- 0.00270 0.00563 0.00657 0.01065 0.01409 Eigenvalues --- 0.01470 0.01719 0.02404 0.02461 0.02667 Eigenvalues --- 0.03221 0.03478 0.03620 0.03827 0.03907 Eigenvalues --- 0.04056 0.04311 0.04613 0.04864 0.04999 Eigenvalues --- 0.05174 0.05423 0.06141 0.06446 0.06965 Eigenvalues --- 0.07611 0.08279 0.08401 0.09129 0.10205 Eigenvalues --- 0.10413 0.10806 0.11152 0.13480 0.14374 Eigenvalues --- 0.16979 0.17436 0.21971 0.24822 0.25009 Eigenvalues --- 0.28109 0.29947 0.31027 0.31917 0.32348 Eigenvalues --- 0.32575 0.34522 0.37616 0.37742 0.37894 Eigenvalues --- 0.38378 0.39634 0.39997 0.40505 0.41458 Eigenvalues --- 0.41723 0.42272 0.42725 0.47896 0.60471 Eigenvalues --- 0.76527 1.34036 1.35119 Eigenvectors required to have negative eigenvalues: D13 D15 D12 D14 D7 1 0.24595 0.23955 0.23132 0.22492 -0.21580 D4 D11 D8 D9 D5 1 -0.21011 0.20395 -0.19584 -0.19055 -0.19016 RFO step: Lambda0=1.454990737D-02 Lambda=-1.53575433D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14191768 RMS(Int)= 0.01943615 Iteration 2 RMS(Cart)= 0.01933165 RMS(Int)= 0.00230969 Iteration 3 RMS(Cart)= 0.00044371 RMS(Int)= 0.00226501 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00226501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92227 0.00119 0.00000 0.00424 0.00388 2.92616 R2 2.84303 0.00525 0.00000 0.00237 0.00212 2.84515 R3 2.10695 0.00005 0.00000 -0.00696 -0.00696 2.09999 R4 2.12644 0.00037 0.00000 0.00875 0.00875 2.13518 R5 2.86821 0.00056 0.00000 -0.00289 -0.00242 2.86579 R6 2.10738 -0.00016 0.00000 -0.00106 -0.00106 2.10632 R7 2.89536 -0.00156 0.00000 -0.00509 -0.00605 2.88931 R8 2.89173 0.00899 0.00000 0.07512 0.07457 2.96631 R9 2.87566 0.00006 0.00000 -0.00965 -0.00767 2.86799 R10 2.10650 0.00004 0.00000 -0.00419 -0.00419 2.10230 R11 2.91093 -0.00082 0.00000 -0.00161 -0.00222 2.90871 R12 2.13267 0.00055 0.00000 -0.00121 -0.00121 2.13146 R13 2.10940 -0.00019 0.00000 -0.00708 -0.00708 2.10232 R14 2.54727 0.00166 0.00000 0.00493 0.00799 2.55526 R15 2.06877 -0.00013 0.00000 0.00002 0.00002 2.06879 R16 2.05996 0.00003 0.00000 0.00078 0.00078 2.06074 R17 2.67244 -0.00039 0.00000 -0.01413 -0.01214 2.66029 R18 2.85296 0.00056 0.00000 -0.00169 -0.00332 2.84964 R19 2.30156 -0.00021 0.00000 0.00136 0.00136 2.30292 R20 2.66857 -0.00184 0.00000 -0.00607 -0.00312 2.66545 R21 2.84393 -0.00052 0.00000 -0.00408 -0.00390 2.84003 R22 2.30101 0.00025 0.00000 0.00121 0.00121 2.30222 R23 2.95336 0.00082 0.00000 0.00429 -0.00110 2.95226 R24 2.13473 0.00031 0.00000 -0.00189 -0.00189 2.13284 R25 2.12146 -0.00004 0.00000 -0.00486 -0.00486 2.11659 A1 1.88306 0.00042 0.00000 -0.02346 -0.03326 1.84980 A2 1.97118 -0.00025 0.00000 0.03737 0.04247 2.01365 A3 1.90826 -0.00119 0.00000 -0.02670 -0.02828 1.87998 A4 1.99433 -0.00063 0.00000 0.03235 0.03525 2.02958 A5 1.86851 0.00093 0.00000 -0.03386 -0.03256 1.83595 A6 1.83424 0.00073 0.00000 0.00862 0.00810 1.84235 A7 1.95386 0.00134 0.00000 0.06185 0.05850 2.01236 A8 1.94546 -0.00152 0.00000 -0.01302 -0.01165 1.93381 A9 1.81295 0.00081 0.00000 -0.04077 -0.04204 1.77090 A10 1.91162 0.00112 0.00000 0.00843 0.00952 1.92114 A11 1.82537 -0.00153 0.00000 -0.03584 -0.03545 1.78992 A12 2.01069 -0.00018 0.00000 0.01975 0.02062 2.03131 A13 1.74902 0.00156 0.00000 0.00516 0.00256 1.75158 A14 1.93424 0.00004 0.00000 0.00213 0.00430 1.93854 A15 2.04974 -0.00127 0.00000 -0.02976 -0.03215 2.01758 A16 2.06561 -0.00026 0.00000 0.01410 0.01516 2.08077 A17 1.77550 -0.00058 0.00000 0.00361 0.00387 1.77937 A18 1.89021 0.00041 0.00000 0.00400 0.00451 1.89472 A19 1.88849 -0.00125 0.00000 -0.05733 -0.06321 1.82529 A20 2.00322 -0.00052 0.00000 0.01291 0.01519 2.01841 A21 1.88243 0.00133 0.00000 0.00983 0.01194 1.89436 A22 1.98343 0.00136 0.00000 0.03678 0.04050 2.02393 A23 1.82419 -0.00070 0.00000 -0.00659 -0.00957 1.81462 A24 2.04104 0.00041 0.00000 -0.00200 -0.00602 2.03502 A25 2.05605 0.00000 0.00000 0.00006 0.00177 2.05782 A26 2.17988 -0.00029 0.00000 -0.00170 0.00006 2.17994 A27 1.94238 0.00039 0.00000 -0.00162 -0.00396 1.93842 A28 2.11576 -0.00024 0.00000 0.00219 0.00333 2.11910 A29 2.22246 -0.00011 0.00000 -0.00133 -0.00023 2.22223 A30 1.88095 0.00056 0.00000 0.03435 0.02781 1.90876 A31 2.01946 -0.00051 0.00000 0.00984 0.01196 2.03142 A32 2.36576 0.00032 0.00000 -0.03141 -0.02949 2.33627 A33 1.85645 0.00150 0.00000 0.02051 0.01731 1.87376 A34 1.90328 0.00027 0.00000 -0.00201 -0.00561 1.89767 A35 2.02515 -0.00005 0.00000 0.00027 0.00194 2.02708 A36 2.34929 -0.00003 0.00000 0.00276 0.00457 2.35386 A37 2.09283 -0.00140 0.00000 -0.03827 -0.03285 2.05998 A38 1.96955 -0.00006 0.00000 0.01153 0.00717 1.97672 A39 1.84522 0.00055 0.00000 0.02424 0.02368 1.86890 A40 1.81103 0.00048 0.00000 0.00746 0.00435 1.81538 A41 1.89622 -0.00039 0.00000 -0.02076 -0.02153 1.87469 A42 1.83315 0.00111 0.00000 0.02152 0.02369 1.85685 A43 2.07497 -0.00109 0.00000 -0.02899 -0.02476 2.05021 A44 1.85357 0.00150 0.00000 -0.01089 -0.01467 1.83890 A45 1.97463 -0.00049 0.00000 -0.01405 -0.01362 1.96101 A46 1.79296 -0.00040 0.00000 0.01209 0.00813 1.80109 A47 1.86976 0.00054 0.00000 0.03118 0.03052 1.90028 A48 1.88112 0.00006 0.00000 0.01606 0.01849 1.89960 A49 3.77092 0.00007 0.00000 -0.04750 -0.05127 3.71965 A50 2.02294 -0.00007 0.00000 -0.01731 -0.01815 2.00479 D1 -0.50701 -0.00109 0.00000 0.19287 0.19450 -0.31250 D2 -2.65503 -0.00241 0.00000 0.14624 0.14606 -2.50897 D3 1.45272 -0.00184 0.00000 0.15608 0.15377 1.60649 D4 1.71431 -0.00177 0.00000 0.24411 0.24596 1.96027 D5 -0.43372 -0.00309 0.00000 0.19747 0.19751 -0.23620 D6 -2.60915 -0.00253 0.00000 0.20732 0.20522 -2.40393 D7 -2.53334 -0.00179 0.00000 0.26008 0.26276 -2.27059 D8 1.60182 -0.00311 0.00000 0.21344 0.21431 1.81613 D9 -0.57362 -0.00255 0.00000 0.22329 0.22202 -0.35160 D10 -0.56532 0.00323 0.00000 -0.20025 -0.19616 -0.76148 D11 -2.80069 0.00285 0.00000 -0.21156 -0.20888 -3.00957 D12 -2.77316 0.00368 0.00000 -0.25461 -0.25189 -3.02505 D13 1.27466 0.00331 0.00000 -0.26592 -0.26461 1.01005 D14 1.48683 0.00254 0.00000 -0.26133 -0.25968 1.22715 D15 -0.74853 0.00216 0.00000 -0.27264 -0.27240 -1.02094 D16 0.88820 0.00119 0.00000 -0.03107 -0.03398 0.85422 D17 -2.36705 0.00218 0.00000 -0.06436 -0.06715 -2.43419 D18 3.05525 0.00099 0.00000 0.00173 0.00193 3.05718 D19 -0.20000 0.00198 0.00000 -0.03156 -0.03124 -0.23123 D20 -1.06375 0.00047 0.00000 0.00840 0.01033 -1.05342 D21 1.96418 0.00147 0.00000 -0.02489 -0.02284 1.94135 D22 0.92542 -0.00100 0.00000 0.06955 0.06820 0.99362 D23 -1.08144 -0.00097 0.00000 0.07893 0.08224 -0.99921 D24 -3.14150 -0.00173 0.00000 0.07409 0.07643 -3.06507 D25 2.97656 0.00020 0.00000 0.10635 0.10213 3.07869 D26 0.96970 0.00023 0.00000 0.11573 0.11616 1.08586 D27 -1.09036 -0.00053 0.00000 0.11089 0.11036 -0.98000 D28 -1.20736 0.00044 0.00000 0.10325 0.10072 -1.10664 D29 3.06896 0.00047 0.00000 0.11263 0.11476 -3.09947 D30 1.00890 -0.00029 0.00000 0.10780 0.10895 1.11785 D31 1.38612 -0.00313 0.00000 0.10765 0.10631 1.49243 D32 -0.63682 -0.00305 0.00000 0.12495 0.12446 -0.51236 D33 -2.65047 -0.00380 0.00000 0.10604 0.10447 -2.54600 D34 -2.70171 -0.00248 0.00000 0.12843 0.12802 -2.57369 D35 1.55853 -0.00241 0.00000 0.14573 0.14617 1.70471 D36 -0.45511 -0.00316 0.00000 0.12682 0.12618 -0.32894 D37 -0.51704 -0.00292 0.00000 0.11121 0.11191 -0.40512 D38 -2.53998 -0.00285 0.00000 0.12852 0.13007 -2.40991 D39 1.72956 -0.00359 0.00000 0.10961 0.11007 1.83963 D40 -1.04088 0.00074 0.00000 0.06319 0.06547 -0.97541 D41 2.02895 0.00124 0.00000 0.05256 0.05439 2.08333 D42 3.13907 -0.00032 0.00000 0.04930 0.04992 -3.09420 D43 -0.07429 0.00019 0.00000 0.03868 0.03883 -0.03546 D44 1.07167 -0.00028 0.00000 0.03422 0.03311 1.10478 D45 -2.14169 0.00023 0.00000 0.02360 0.02202 -2.11967 D46 -1.31458 0.00234 0.00000 0.10802 0.10784 -1.20674 D47 0.82693 0.00176 0.00000 0.09651 0.09265 0.91958 D48 2.82127 0.00338 0.00000 0.14223 0.13963 2.96090 D49 3.08070 0.00134 0.00000 0.11122 0.11481 -3.08767 D50 -1.06097 0.00075 0.00000 0.09971 0.09962 -0.96136 D51 0.93337 0.00238 0.00000 0.14544 0.14660 1.07997 D52 0.89180 0.00177 0.00000 0.09088 0.09267 0.98447 D53 3.03330 0.00118 0.00000 0.07937 0.07748 3.11078 D54 -1.25554 0.00280 0.00000 0.12510 0.12446 -1.13108 D55 -0.03672 0.00008 0.00000 -0.07342 -0.07361 -0.11033 D56 -3.10111 -0.00046 0.00000 -0.06217 -0.06188 3.12019 D57 -3.05569 -0.00102 0.00000 -0.03762 -0.03794 -3.09363 D58 0.16311 -0.00156 0.00000 -0.02637 -0.02621 0.13690 D59 0.58772 -0.00365 0.00000 -0.12169 -0.12177 0.46595 D60 -2.38775 -0.00546 0.00000 -0.17963 -0.18077 -2.56852 D61 -2.47859 0.00256 0.00000 0.19920 0.20368 -2.27491 D62 -0.43953 0.00358 0.00000 0.17891 0.17830 -0.26123 D63 1.53974 0.00368 0.00000 0.21386 0.21508 1.75483 D64 0.44861 0.00479 0.00000 0.28245 0.28486 0.73347 D65 2.48767 0.00581 0.00000 0.26216 0.25947 2.74714 D66 -1.81624 0.00591 0.00000 0.29711 0.29626 -1.51998 D67 -0.49249 0.00260 0.00000 0.01237 0.01170 -0.48078 D68 2.55342 0.00418 0.00000 0.02138 0.02019 2.57360 D69 2.42096 -0.00132 0.00000 0.09148 0.08770 2.50866 D70 0.20405 -0.00064 0.00000 0.09726 0.09791 0.30195 D71 -1.73982 -0.00195 0.00000 0.07779 0.07787 -1.66195 D72 -0.59975 -0.00332 0.00000 0.08039 0.07737 -0.52239 D73 -2.81667 -0.00263 0.00000 0.08617 0.08757 -2.72910 D74 1.52265 -0.00395 0.00000 0.06671 0.06753 1.59018 D75 0.03705 -0.00088 0.00000 -0.15959 -0.15961 -0.12255 D76 -2.15416 -0.00014 0.00000 -0.12727 -0.12843 -2.28259 D77 2.15810 -0.00059 0.00000 -0.17358 -0.17405 1.98405 D78 2.32907 -0.00236 0.00000 -0.19512 -0.19357 2.13550 D79 0.13786 -0.00162 0.00000 -0.16279 -0.16239 -0.02453 D80 -1.83307 -0.00207 0.00000 -0.20910 -0.20801 -2.04107 D81 -1.96458 -0.00216 0.00000 -0.20672 -0.20636 -2.17094 D82 2.12739 -0.00143 0.00000 -0.17439 -0.17518 1.95221 D83 0.15647 -0.00188 0.00000 -0.22070 -0.22080 -0.06433 Item Value Threshold Converged? Maximum Force 0.008993 0.000450 NO RMS Force 0.002051 0.000300 NO Maximum Displacement 0.770952 0.001800 NO RMS Displacement 0.151668 0.001200 NO Predicted change in Energy= 3.356092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051083 0.556233 1.198321 2 6 0 1.500469 1.265761 -0.102577 3 6 0 1.487344 -1.308263 -0.303021 4 6 0 1.691524 -0.806057 1.170093 5 1 0 1.185185 1.143828 2.131948 6 1 0 -0.059323 0.363099 1.118636 7 1 0 2.796322 -0.671652 1.353279 8 1 0 1.369484 -1.506233 1.972401 9 6 0 2.711397 0.660334 -0.785890 10 6 0 2.693192 -0.678343 -0.975675 11 1 0 1.363141 -2.413328 -0.335251 12 1 0 1.666296 2.353288 0.076750 13 1 0 3.455823 1.342818 -1.208423 14 1 0 3.456257 -1.287791 -1.460945 15 6 0 -1.037719 1.279223 -0.646679 16 8 0 -1.881783 0.160377 -0.779150 17 6 0 -1.079939 -0.991067 -0.635192 18 6 0 0.320284 -0.661508 -1.070411 19 6 0 0.363049 0.900116 -1.056665 20 1 0 0.420463 -0.973344 -2.150493 21 1 0 0.547115 1.266084 -2.099117 22 8 0 -1.529096 2.271161 -0.137044 23 8 0 -1.615088 -1.956956 -0.120527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548455 0.000000 3 C 2.433248 2.581850 0.000000 4 C 1.505587 2.438979 1.569702 0.000000 5 H 1.111266 2.259950 3.468880 2.232397 0.000000 6 H 1.129890 2.176950 2.684537 2.105953 1.784696 7 H 2.139525 2.748148 2.205000 1.127919 2.549129 8 H 2.225836 3.465060 2.287057 1.112499 2.661249 9 C 2.589319 1.516511 2.367877 2.648832 3.328194 10 C 2.991147 2.442218 1.517674 2.371491 3.905345 11 H 3.356712 3.688996 1.112490 2.226480 4.332678 12 H 2.205860 1.114618 3.685540 3.343276 2.432715 13 H 3.491977 2.247719 3.423871 3.658927 4.043943 14 H 4.031995 3.491547 2.284256 3.204484 4.896880 15 C 2.879208 2.595887 3.631684 3.885591 3.560956 16 O 3.559325 3.622051 3.706024 4.183546 4.341424 17 C 3.208919 3.469216 2.608044 3.312746 4.164808 18 C 2.676584 2.458435 1.539224 2.630789 3.776559 19 C 2.382563 1.528955 2.590166 3.103920 3.301902 20 H 3.735217 3.220864 2.159528 3.559476 4.838029 21 H 3.410421 2.212477 3.276775 4.036232 4.280653 22 O 3.373649 3.192222 4.683881 4.642227 3.713021 23 O 3.894091 4.482513 3.174774 3.731480 4.746581 6 7 8 9 10 6 H 0.000000 7 H 3.046387 0.000000 8 H 2.502960 1.765136 0.000000 9 C 3.375271 2.521397 3.755384 0.000000 10 C 3.612074 2.331246 3.335979 1.352185 0.000000 11 H 3.441764 2.817548 2.479540 3.386482 2.278015 12 H 2.832691 3.472283 4.310162 2.168520 3.369407 13 H 4.327967 3.324958 4.752635 1.094755 2.172756 14 H 4.662508 2.955503 4.023705 2.192192 1.090497 15 C 2.216502 4.744009 4.518072 3.802404 4.226110 16 O 2.638948 5.208088 4.573768 4.620314 4.655370 17 C 2.439536 4.368231 3.614500 4.138123 3.801348 18 C 2.446599 3.464843 3.327624 2.746932 2.374859 19 C 2.280070 3.768169 3.997333 2.376037 2.815610 20 H 3.564194 4.244071 4.264137 3.127207 2.575368 21 H 3.396628 4.553327 4.993925 2.603001 3.106214 22 O 2.716186 5.439711 5.207709 4.582308 5.218294 23 O 3.055910 4.825417 3.673032 5.100135 4.574648 11 12 13 14 15 11 H 0.000000 12 H 4.793983 0.000000 13 H 4.387525 2.423866 0.000000 14 H 2.629668 4.338886 2.642702 0.000000 15 C 4.415434 2.998110 4.528965 5.239124 0.000000 16 O 4.165397 4.257967 5.483838 5.572854 1.407767 17 C 2.842786 4.385587 5.133103 4.620280 2.270712 18 C 2.167230 3.495242 3.723973 3.221658 2.406275 19 C 3.535468 2.257164 3.127981 3.810292 1.507966 20 H 2.501460 4.192755 3.932622 3.128962 3.076006 21 H 4.161153 2.677494 3.042993 3.923347 2.149755 22 O 5.508971 3.203589 5.182576 6.266786 1.218655 23 O 3.020634 5.420756 6.147045 5.288010 3.329121 16 17 18 19 20 16 O 0.000000 17 C 1.410496 0.000000 18 C 2.368422 1.502880 0.000000 19 C 2.379810 2.415870 1.562270 0.000000 20 H 2.909680 2.132523 1.128652 2.170164 0.000000 21 H 2.977321 3.144059 2.196656 1.120053 2.243595 22 O 2.234301 3.330470 3.590533 2.511111 4.287374 23 O 2.233385 1.218280 2.515180 3.598922 3.038375 21 22 23 21 H 0.000000 22 O 3.028293 0.000000 23 O 4.356366 4.229024 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721111 -0.585899 1.452003 2 6 0 -0.971992 -1.358618 0.133793 3 6 0 -1.294652 1.191594 -0.107568 4 6 0 -1.537208 0.675589 1.354919 5 1 0 -0.842807 -1.180339 2.382994 6 1 0 0.355479 -0.242966 1.449945 7 1 0 -2.623929 0.392260 1.459632 8 1 0 -1.373891 1.418406 2.166834 9 6 0 -2.200047 -0.929194 -0.645488 10 6 0 -2.350270 0.398110 -0.855489 11 1 0 -1.320031 2.303026 -0.148908 12 1 0 -1.001027 -2.457439 0.318512 13 1 0 -2.811212 -1.709925 -1.109627 14 1 0 -3.151111 0.894147 -1.404839 15 6 0 1.577682 -1.027683 -0.224368 16 8 0 2.269014 0.195386 -0.313654 17 6 0 1.309407 1.227009 -0.247268 18 6 0 0.003261 0.705937 -0.777469 19 6 0 0.172631 -0.846700 -0.741126 20 1 0 -0.058082 0.994188 -1.866967 21 1 0 0.117918 -1.241100 -1.788014 22 8 0 2.160394 -1.939661 0.335865 23 8 0 1.668404 2.260384 0.288889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3426267 0.8736729 0.6805961 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 475.9143507313 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997095 0.061323 -0.008332 -0.044397 Ang= 8.74 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) = -0.115137136152 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9976 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 0.002561862 -0.001875194 0.002391643 2 6 -0.001142875 0.003842355 0.002440824 3 6 0.006306276 0.007216795 0.009364595 4 6 0.000705046 -0.006498740 -0.004849248 5 1 0.009103422 0.000486135 -0.001701548 6 1 -0.000873262 0.004813624 0.012920366 7 1 -0.000225911 -0.004216487 0.001146216 8 1 -0.010056484 -0.000770611 -0.005114305 9 6 0.000219412 -0.002670387 -0.003806145 10 6 0.000275121 0.005146882 0.007097209 11 1 0.006509160 -0.000218142 -0.001936304 12 1 -0.005068444 0.001203274 -0.002609132 13 1 0.001813936 -0.000408752 0.003631587 14 1 -0.000894646 0.000416486 -0.001166595 15 6 0.000186163 -0.001015171 0.003193301 16 8 -0.001167046 0.000212425 0.011715751 17 6 -0.000115015 0.004973384 0.005191914 18 6 -0.002114975 -0.007902147 -0.009462962 19 6 -0.001357035 -0.002999237 -0.014564378 20 1 -0.001030420 -0.004504827 0.001079819 21 1 0.000887808 0.004569423 0.000803131 22 8 -0.002918571 0.001863940 -0.008333629 23 8 -0.001603523 -0.001665029 -0.007432111 ------------------------------------------------------------------- Cartesian Forces: Max 0.014564378 RMS 0.004924243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010453241 RMS 0.002857202 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 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 --- 0.00470 0.00557 0.00620 0.01073 0.01409 Eigenvalues --- 0.01471 0.01728 0.02403 0.02472 0.02672 Eigenvalues --- 0.03230 0.03505 0.03627 0.03830 0.03919 Eigenvalues --- 0.04041 0.04335 0.04600 0.04868 0.05014 Eigenvalues --- 0.05165 0.05431 0.06083 0.06442 0.06934 Eigenvalues --- 0.07588 0.08268 0.08398 0.09093 0.10117 Eigenvalues --- 0.10400 0.10796 0.11205 0.13531 0.14290 Eigenvalues --- 0.17086 0.17368 0.22056 0.24747 0.25017 Eigenvalues --- 0.28186 0.30131 0.30922 0.31928 0.32434 Eigenvalues --- 0.32528 0.34469 0.37604 0.37739 0.37891 Eigenvalues --- 0.38479 0.39680 0.40008 0.40543 0.41524 Eigenvalues --- 0.41720 0.42612 0.42653 0.47914 0.60544 Eigenvalues --- 0.76311 1.34064 1.35121 Eigenvectors required to have negative eigenvalues: D66 D64 D65 D63 D60 1 -0.29747 -0.26678 -0.26390 -0.20194 0.19602 D83 D80 D48 D81 D61 1 0.18834 0.18413 -0.17231 0.17180 -0.17125 RFO step: Lambda0=1.463013759D-02 Lambda=-2.01181635D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16067233 RMS(Int)= 0.02391282 Iteration 2 RMS(Cart)= 0.02723693 RMS(Int)= 0.00305033 Iteration 3 RMS(Cart)= 0.00065129 RMS(Int)= 0.00299577 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00299577 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00299577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92616 0.00725 0.00000 -0.00220 -0.00245 2.92371 R2 2.84515 0.00293 0.00000 0.02722 0.02717 2.87232 R3 2.09999 -0.00007 0.00000 0.00300 0.00300 2.10299 R4 2.13518 -0.00088 0.00000 -0.00901 -0.00901 2.12617 R5 2.86579 0.00130 0.00000 0.00068 0.00192 2.86771 R6 2.10632 0.00000 0.00000 0.00092 0.00092 2.10724 R7 2.88931 0.01045 0.00000 0.00328 0.00216 2.89147 R8 2.96631 -0.00655 0.00000 -0.00934 -0.00951 2.95679 R9 2.86799 -0.00216 0.00000 0.00066 0.00223 2.87021 R10 2.10230 -0.00045 0.00000 -0.00145 -0.00145 2.10085 R11 2.90871 0.00639 0.00000 0.01079 0.00980 2.91851 R12 2.13146 -0.00054 0.00000 0.00354 0.00354 2.13500 R13 2.10232 -0.00029 0.00000 -0.00152 -0.00152 2.10080 R14 2.55526 -0.00409 0.00000 -0.01155 -0.00810 2.54716 R15 2.06879 -0.00042 0.00000 0.00080 0.00080 2.06959 R16 2.06074 -0.00034 0.00000 -0.00169 -0.00169 2.05905 R17 2.66029 -0.00014 0.00000 0.00725 0.01254 2.67283 R18 2.84964 0.00305 0.00000 0.01018 0.00827 2.85791 R19 2.30292 -0.00079 0.00000 -0.00125 -0.00125 2.30168 R20 2.66545 0.00060 0.00000 -0.00712 -0.00142 2.66404 R21 2.84003 0.00263 0.00000 0.00341 0.00206 2.84209 R22 2.30222 -0.00112 0.00000 -0.00056 -0.00056 2.30166 R23 2.95226 0.00526 0.00000 0.01148 0.00152 2.95378 R24 2.13284 0.00012 0.00000 0.00413 0.00413 2.13698 R25 2.11659 0.00089 0.00000 0.00454 0.00454 2.12114 A1 1.84980 -0.00134 0.00000 0.00098 -0.00055 1.84925 A2 2.01365 -0.00061 0.00000 -0.01909 -0.01831 1.99534 A3 1.87998 0.00386 0.00000 0.02949 0.02855 1.90854 A4 2.02958 0.00246 0.00000 -0.02731 -0.02645 2.00312 A5 1.83595 -0.00206 0.00000 0.01966 0.01867 1.85462 A6 1.84235 -0.00219 0.00000 0.00476 0.00501 1.84736 A7 2.01236 -0.00476 0.00000 -0.03095 -0.03091 1.98144 A8 1.93381 -0.00013 0.00000 0.01074 0.01017 1.94398 A9 1.77090 0.00614 0.00000 0.00991 0.00851 1.77941 A10 1.92114 0.00147 0.00000 -0.01299 -0.01147 1.90967 A11 1.78992 -0.00200 0.00000 0.04747 0.04421 1.83413 A12 2.03131 -0.00085 0.00000 -0.02283 -0.01938 2.01192 A13 1.75158 -0.00174 0.00000 -0.02433 -0.02283 1.72875 A14 1.93854 -0.00122 0.00000 -0.01896 -0.01893 1.91961 A15 2.01758 0.00442 0.00000 0.05706 0.05368 2.07127 A16 2.08077 -0.00001 0.00000 0.03552 0.03632 2.11708 A17 1.77937 -0.00043 0.00000 -0.02901 -0.03116 1.74821 A18 1.89472 -0.00060 0.00000 -0.01415 -0.01053 1.88418 A19 1.82529 0.00413 0.00000 0.04247 0.03876 1.86404 A20 2.01841 -0.00228 0.00000 -0.00325 -0.00344 2.01497 A21 1.89436 -0.00200 0.00000 -0.01533 -0.01386 1.88050 A22 2.02393 -0.00061 0.00000 -0.01115 -0.00936 2.01457 A23 1.81462 0.00075 0.00000 0.01225 0.01083 1.82545 A24 2.03502 0.00165 0.00000 0.02437 0.02113 2.05615 A25 2.05782 -0.00074 0.00000 -0.01072 -0.00920 2.04862 A26 2.17994 -0.00063 0.00000 -0.01017 -0.00892 2.17102 A27 1.93842 0.00155 0.00000 -0.00857 -0.01069 1.92773 A28 2.11910 -0.00065 0.00000 0.00620 0.00725 2.12634 A29 2.22223 -0.00081 0.00000 0.00208 0.00325 2.22548 A30 1.90876 0.00018 0.00000 -0.01535 -0.02449 1.88427 A31 2.03142 -0.00206 0.00000 -0.02379 -0.02065 2.01077 A32 2.33627 0.00200 0.00000 0.03060 0.03354 2.36981 A33 1.87376 0.00122 0.00000 0.00064 -0.00324 1.87051 A34 1.89767 0.00167 0.00000 0.02143 0.01268 1.91035 A35 2.02708 -0.00136 0.00000 -0.00577 -0.00191 2.02518 A36 2.35386 -0.00018 0.00000 -0.01167 -0.00772 2.34614 A37 2.05998 0.00222 0.00000 0.02112 0.03154 2.09152 A38 1.97672 -0.00056 0.00000 0.00447 -0.00226 1.97446 A39 1.86890 -0.00051 0.00000 -0.03780 -0.03862 1.83028 A40 1.81538 -0.00194 0.00000 0.00920 0.00255 1.81792 A41 1.87469 -0.00047 0.00000 0.01242 0.01228 1.88697 A42 1.85685 0.00126 0.00000 -0.01080 -0.00788 1.84897 A43 2.05021 0.00166 0.00000 0.02276 0.03094 2.08115 A44 1.83890 -0.00195 0.00000 0.01229 0.00640 1.84530 A45 1.96101 -0.00002 0.00000 0.02615 0.02668 1.98769 A46 1.80109 0.00038 0.00000 -0.01037 -0.01632 1.78477 A47 1.90028 -0.00135 0.00000 -0.04228 -0.04380 1.85648 A48 1.89960 0.00139 0.00000 -0.01169 -0.00895 1.89065 A49 3.71965 0.00213 0.00000 0.02714 0.02490 3.74455 A50 2.00479 0.00088 0.00000 -0.02072 -0.01960 1.98519 D1 -0.31250 -0.00647 0.00000 -0.10349 -0.10291 -0.41542 D2 -2.50897 -0.00452 0.00000 -0.06981 -0.07144 -2.58041 D3 1.60649 -0.00712 0.00000 -0.05414 -0.05875 1.54774 D4 1.96027 -0.00478 0.00000 -0.15439 -0.15204 1.80823 D5 -0.23620 -0.00283 0.00000 -0.12071 -0.12056 -0.35676 D6 -2.40393 -0.00543 0.00000 -0.10503 -0.10787 -2.51180 D7 -2.27059 -0.00520 0.00000 -0.13928 -0.13707 -2.40766 D8 1.81613 -0.00325 0.00000 -0.10560 -0.10560 1.71053 D9 -0.35160 -0.00585 0.00000 -0.08993 -0.09291 -0.44451 D10 -0.76148 0.00528 0.00000 0.09280 0.09469 -0.66679 D11 -3.00957 0.00432 0.00000 0.07483 0.07697 -2.93260 D12 -3.02505 0.00537 0.00000 0.13931 0.13928 -2.88577 D13 1.01005 0.00441 0.00000 0.12134 0.12156 1.13161 D14 1.22715 0.00816 0.00000 0.13488 0.13511 1.36226 D15 -1.02094 0.00720 0.00000 0.11691 0.11739 -0.90355 D16 0.85422 0.00195 0.00000 0.02756 0.02728 0.88149 D17 -2.43419 0.00385 0.00000 0.05105 0.04954 -2.38465 D18 3.05718 -0.00078 0.00000 0.00638 0.00782 3.06500 D19 -0.23123 0.00112 0.00000 0.02988 0.03009 -0.20114 D20 -1.05342 -0.00221 0.00000 0.00085 0.00513 -1.04830 D21 1.94135 -0.00031 0.00000 0.02434 0.02740 1.96875 D22 0.99362 0.00273 0.00000 -0.14427 -0.14918 0.84444 D23 -0.99921 0.00273 0.00000 -0.15202 -0.15012 -1.14933 D24 -3.06507 0.00226 0.00000 -0.15946 -0.15796 3.06016 D25 3.07869 -0.00088 0.00000 -0.15717 -0.16315 2.91553 D26 1.08586 -0.00088 0.00000 -0.16492 -0.16409 0.92177 D27 -0.98000 -0.00134 0.00000 -0.17236 -0.17193 -1.15193 D28 -1.10664 -0.00092 0.00000 -0.15239 -0.15731 -1.26395 D29 -3.09947 -0.00093 0.00000 -0.16014 -0.15825 3.02547 D30 1.11785 -0.00139 0.00000 -0.16758 -0.16609 0.95177 D31 1.49243 -0.00134 0.00000 -0.03055 -0.03086 1.46156 D32 -0.51236 -0.00222 0.00000 -0.00983 -0.01127 -0.52363 D33 -2.54600 -0.00137 0.00000 -0.00762 -0.00959 -2.55559 D34 -2.57369 -0.00307 0.00000 -0.01320 -0.01132 -2.58500 D35 1.70471 -0.00395 0.00000 0.00752 0.00828 1.71299 D36 -0.32894 -0.00310 0.00000 0.00974 0.00996 -0.31897 D37 -0.40512 -0.00142 0.00000 -0.00323 0.00083 -0.40430 D38 -2.40991 -0.00230 0.00000 0.01749 0.02042 -2.38949 D39 1.83963 -0.00145 0.00000 0.01970 0.02211 1.86174 D40 -0.97541 -0.00311 0.00000 -0.05042 -0.05066 -1.02607 D41 2.08333 -0.00205 0.00000 -0.05385 -0.05282 2.03051 D42 -3.09420 -0.00022 0.00000 -0.02735 -0.02843 -3.12264 D43 -0.03546 0.00085 0.00000 -0.03078 -0.03060 -0.06606 D44 1.10478 0.00089 0.00000 -0.00706 -0.01063 1.09415 D45 -2.11967 0.00195 0.00000 -0.01049 -0.01279 -2.13246 D46 -1.20674 0.00111 0.00000 -0.21860 -0.21481 -1.42155 D47 0.91958 -0.00027 0.00000 -0.18399 -0.18603 0.73354 D48 2.96090 0.00063 0.00000 -0.21885 -0.22055 2.74035 D49 -3.08767 0.00173 0.00000 -0.19499 -0.18868 3.00684 D50 -0.96136 0.00035 0.00000 -0.16038 -0.15991 -1.12126 D51 1.07997 0.00125 0.00000 -0.19524 -0.19442 0.88554 D52 0.98447 0.00231 0.00000 -0.21268 -0.20819 0.77628 D53 3.11078 0.00093 0.00000 -0.17807 -0.17942 2.93137 D54 -1.13108 0.00183 0.00000 -0.21293 -0.21393 -1.34502 D55 -0.11033 0.00130 0.00000 0.05446 0.05466 -0.05567 D56 3.12019 0.00013 0.00000 0.05795 0.05681 -3.10619 D57 -3.09363 -0.00076 0.00000 0.02888 0.03045 -3.06318 D58 0.13690 -0.00192 0.00000 0.03237 0.03259 0.16949 D59 0.46595 -0.00288 0.00000 0.08354 0.08364 0.54959 D60 -2.56852 -0.00400 0.00000 0.14873 0.14829 -2.42024 D61 -2.27491 0.00333 0.00000 -0.21927 -0.21158 -2.48649 D62 -0.26123 0.00202 0.00000 -0.19969 -0.19936 -0.46059 D63 1.75483 0.00321 0.00000 -0.23597 -0.23399 1.52083 D64 0.73347 0.00433 0.00000 -0.30604 -0.30196 0.43151 D65 2.74714 0.00302 0.00000 -0.28646 -0.28974 2.45740 D66 -1.51998 0.00421 0.00000 -0.32274 -0.32438 -1.84436 D67 -0.48078 0.00215 0.00000 0.07718 0.07649 -0.40429 D68 2.57360 0.00338 0.00000 0.11450 0.11313 2.68673 D69 2.50866 -0.00226 0.00000 -0.16907 -0.17494 2.33373 D70 0.30195 -0.00143 0.00000 -0.19766 -0.19722 0.10474 D71 -1.66195 -0.00179 0.00000 -0.19459 -0.19446 -1.85640 D72 -0.52239 -0.00376 0.00000 -0.21743 -0.22184 -0.74423 D73 -2.72910 -0.00293 0.00000 -0.24602 -0.24412 -2.97322 D74 1.59018 -0.00329 0.00000 -0.24295 -0.24136 1.34883 D75 -0.12255 -0.00011 0.00000 0.22247 0.22156 0.09900 D76 -2.28259 -0.00127 0.00000 0.19593 0.19142 -2.09117 D77 1.98405 -0.00050 0.00000 0.25407 0.25194 2.23599 D78 2.13550 0.00088 0.00000 0.25955 0.26272 2.39823 D79 -0.02453 -0.00028 0.00000 0.23301 0.23259 0.20806 D80 -2.04107 0.00049 0.00000 0.29115 0.29311 -1.74797 D81 -2.17094 0.00002 0.00000 0.27304 0.27435 -1.89659 D82 1.95221 -0.00114 0.00000 0.24649 0.24422 2.19643 D83 -0.06433 -0.00037 0.00000 0.30463 0.30473 0.24040 Item Value Threshold Converged? Maximum Force 0.010453 0.000450 NO RMS Force 0.002857 0.000300 NO Maximum Displacement 1.165575 0.001800 NO RMS Displacement 0.177161 0.001200 NO Predicted change in Energy= 1.253700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151364 0.696558 1.214230 2 6 0 1.525934 1.290432 -0.164435 3 6 0 1.428670 -1.295860 -0.230334 4 6 0 1.670856 -0.731867 1.208916 5 1 0 1.481503 1.309547 2.082389 6 1 0 0.031639 0.624278 1.297259 7 1 0 2.787204 -0.661890 1.367988 8 1 0 1.309229 -1.374804 2.040619 9 6 0 2.703083 0.595748 -0.823697 10 6 0 2.670074 -0.748761 -0.913348 11 1 0 1.230344 -2.388671 -0.181801 12 1 0 1.733093 2.383821 -0.093401 13 1 0 3.460232 1.228950 -1.298250 14 1 0 3.436435 -1.405316 -1.324269 15 6 0 -1.077243 1.183961 -0.482657 16 8 0 -1.912000 0.109165 -0.868048 17 6 0 -1.107553 -1.047702 -0.911740 18 6 0 0.330371 -0.650980 -1.103876 19 6 0 0.311785 0.909402 -1.014062 20 1 0 0.623937 -0.897306 -2.167803 21 1 0 0.338975 1.323306 -2.057064 22 8 0 -1.568613 1.962227 0.315072 23 8 0 -1.683841 -2.106456 -0.737323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547161 0.000000 3 C 2.476570 2.588960 0.000000 4 C 1.519967 2.448835 1.564668 0.000000 5 H 1.112856 2.247345 3.484197 2.228493 0.000000 6 H 1.125123 2.193908 2.823503 2.129312 1.785533 7 H 2.131900 2.784005 2.191385 1.129793 2.470179 8 H 2.235706 3.465936 2.275462 1.111698 2.690197 9 C 2.563424 1.517529 2.356776 2.638100 3.232198 10 C 2.986975 2.455247 1.518852 2.345790 3.824105 11 H 3.387297 3.690999 1.111721 2.207520 4.343553 12 H 2.212501 1.115106 3.694791 3.377487 2.439554 13 H 3.453529 2.242950 3.412089 3.651376 3.917982 14 H 4.010412 3.501755 2.289060 3.160353 4.774680 15 C 2.843180 2.624715 3.534513 3.752848 3.625247 16 O 3.750348 3.702682 3.679790 4.225870 4.654231 17 C 3.558777 3.600081 2.637863 3.509485 4.607021 18 C 2.804194 2.465968 1.544411 2.674406 3.914212 19 C 2.390706 1.530099 2.593230 3.079362 3.334121 20 H 3.775808 3.100528 2.135468 3.539158 4.865157 21 H 3.428433 2.234277 3.374079 4.082190 4.294256 22 O 3.131880 3.202726 4.460527 4.307117 3.585053 23 O 4.438900 4.708471 3.256044 4.114770 5.444195 6 7 8 9 10 6 H 0.000000 7 H 3.041771 0.000000 8 H 2.486192 1.773440 0.000000 9 C 3.411142 2.528283 3.745693 0.000000 10 C 3.705856 2.285993 3.312062 1.347899 0.000000 11 H 3.564039 2.794178 2.444034 3.389358 2.301583 12 H 2.815115 3.538808 4.342921 2.161346 3.370952 13 H 4.342528 3.337224 4.749146 1.095179 2.164218 14 H 4.752295 2.867479 3.981006 2.189209 1.089601 15 C 2.170476 4.665405 4.313867 3.840985 4.238313 16 O 2.954933 5.260884 4.586810 4.640876 4.661920 17 C 2.995488 4.529364 3.829393 4.150858 3.789437 18 C 2.735137 3.485148 3.371933 2.694920 2.349484 19 C 2.345631 3.777674 3.942533 2.419281 2.884645 20 H 3.830495 4.151742 4.290507 2.891138 2.404662 21 H 3.440143 4.654655 5.001220 2.763972 3.321983 22 O 2.305559 5.193049 4.732363 4.627250 5.179280 23 O 3.813044 5.148723 4.148584 5.153103 4.564087 11 12 13 14 15 11 H 0.000000 12 H 4.799713 0.000000 13 H 4.393863 2.401749 0.000000 14 H 2.671901 4.332894 2.634502 0.000000 15 C 4.263704 3.080450 4.610411 5.271239 0.000000 16 O 4.072400 4.365873 5.504532 5.577415 1.414402 17 C 2.792269 4.529271 5.118319 4.576668 2.272741 18 C 2.163271 3.492665 3.656220 3.203940 2.394639 19 C 3.523307 2.245360 3.177355 3.900973 1.512340 20 H 2.556580 4.037222 3.649884 2.979894 3.172602 21 H 4.253225 2.631393 3.213557 4.192449 2.122227 22 O 5.197245 3.353484 5.331958 6.251263 1.217996 23 O 2.980054 5.679143 6.156383 5.201281 3.355542 16 17 18 19 20 16 O 0.000000 17 C 1.409747 0.000000 18 C 2.379425 1.503971 0.000000 19 C 2.367894 2.419762 1.563076 0.000000 20 H 3.022139 2.144381 1.130840 2.166276 0.000000 21 H 2.820424 3.004312 2.192361 1.122457 2.241558 22 O 2.225203 3.282882 3.528229 2.531982 4.375942 23 O 2.231171 1.217986 2.511935 3.626915 2.972231 21 22 23 21 H 0.000000 22 O 3.110328 0.000000 23 O 4.194850 4.204164 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967478 -1.026718 1.214327 2 6 0 -1.168873 -1.260520 -0.301748 3 6 0 -1.101790 1.261905 0.277545 4 6 0 -1.503261 0.367343 1.496874 5 1 0 -1.388476 -1.828098 1.861627 6 1 0 0.133578 -0.993491 1.443402 7 1 0 -2.629442 0.277209 1.501808 8 1 0 -1.251157 0.782408 2.496892 9 6 0 -2.270287 -0.408572 -0.905042 10 6 0 -2.246336 0.916516 -0.659275 11 1 0 -0.926296 2.306758 0.614307 12 1 0 -1.367179 -2.334986 -0.524591 13 1 0 -2.957236 -0.895506 -1.605338 14 1 0 -2.968480 1.664792 -0.984575 15 6 0 1.451857 -1.118192 -0.276353 16 8 0 2.310552 0.005669 -0.286943 17 6 0 1.500236 1.150004 -0.141093 18 6 0 0.100711 0.833530 -0.591760 19 6 0 0.131080 -0.701682 -0.884005 20 1 0 -0.069329 1.336403 -1.590261 21 1 0 0.232592 -0.848051 -1.992239 22 8 0 1.857247 -2.074818 0.359288 23 8 0 2.036734 2.125508 0.352923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3318161 0.8595039 0.6701476 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 474.2727147159 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993867 -0.094740 0.009995 0.056155 Ang= -12.70 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) = -0.111605069989 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 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 0.006100177 -0.010797776 0.000668427 2 6 -0.004538087 0.000049634 0.003291757 3 6 0.002624830 0.008626369 0.009266436 4 6 -0.004090296 0.003197299 -0.002628647 5 1 0.007106041 -0.000917457 -0.002549938 6 1 0.002019522 0.003070599 0.008591306 7 1 -0.000983162 -0.005582727 0.002985877 8 1 -0.009748206 0.000479869 -0.004144571 9 6 -0.000286301 0.006031965 -0.006444216 10 6 0.001204859 0.000616823 0.004585251 11 1 0.008342067 -0.001855749 -0.003785132 12 1 -0.005213585 0.001112332 -0.001063827 13 1 0.002409575 0.000130501 0.003858651 14 1 -0.001024849 -0.000089982 -0.002225770 15 6 0.001033227 -0.010049041 0.003893372 16 8 0.001765463 -0.004023945 0.010064091 17 6 0.000357082 0.006535078 0.007505293 18 6 -0.002180918 -0.001409213 -0.005597765 19 6 -0.000301815 -0.003753338 -0.012481340 20 1 -0.005054858 -0.004886443 -0.000291799 21 1 0.004772788 0.004322553 0.001945695 22 8 -0.003715633 0.009963702 -0.010077544 23 8 -0.000597920 -0.000771055 -0.005365606 ------------------------------------------------------------------- Cartesian Forces: Max 0.012481340 RMS 0.005127360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007301644 RMS 0.002498988 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 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 --- 0.00526 0.00617 0.00689 0.01073 0.01409 Eigenvalues --- 0.01469 0.01744 0.02406 0.02470 0.02669 Eigenvalues --- 0.03217 0.03495 0.03623 0.03831 0.03904 Eigenvalues --- 0.04048 0.04339 0.04600 0.04867 0.04996 Eigenvalues --- 0.05161 0.05402 0.06091 0.06432 0.06941 Eigenvalues --- 0.07601 0.08268 0.08397 0.09095 0.10173 Eigenvalues --- 0.10398 0.10794 0.11183 0.13438 0.14288 Eigenvalues --- 0.16981 0.17417 0.22007 0.24766 0.25003 Eigenvalues --- 0.28236 0.30100 0.30987 0.31943 0.32405 Eigenvalues --- 0.32635 0.34512 0.37606 0.37736 0.37892 Eigenvalues --- 0.38311 0.39641 0.40014 0.40480 0.41439 Eigenvalues --- 0.41729 0.42478 0.42812 0.47935 0.60501 Eigenvalues --- 0.76409 1.34058 1.35118 Eigenvectors required to have negative eigenvalues: D13 D15 D60 D66 D11 1 0.21405 0.20260 -0.20017 0.19610 0.19044 D65 D39 D38 D12 D36 1 0.18507 -0.18311 -0.18099 0.18001 -0.17846 RFO step: Lambda0=2.563974826D-02 Lambda=-9.48554277D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12358617 RMS(Int)= 0.01422796 Iteration 2 RMS(Cart)= 0.01446552 RMS(Int)= 0.00174386 Iteration 3 RMS(Cart)= 0.00023254 RMS(Int)= 0.00172764 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00172764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92371 0.00565 0.00000 0.02535 0.02531 2.94902 R2 2.87232 -0.00658 0.00000 -0.03833 -0.03924 2.83308 R3 2.10299 -0.00039 0.00000 -0.00274 -0.00274 2.10025 R4 2.12617 -0.00157 0.00000 0.00480 0.00480 2.13098 R5 2.86771 0.00019 0.00000 0.01755 0.01795 2.88566 R6 2.10724 0.00005 0.00000 -0.00496 -0.00496 2.10229 R7 2.89147 0.00433 0.00000 0.01361 0.01290 2.90437 R8 2.95679 -0.00552 0.00000 -0.03886 -0.03951 2.91728 R9 2.87021 0.00051 0.00000 0.01474 0.01600 2.88621 R10 2.10085 0.00017 0.00000 -0.00149 -0.00149 2.09936 R11 2.91851 0.00285 0.00000 0.01250 0.01248 2.93100 R12 2.13500 -0.00090 0.00000 0.00802 0.00802 2.14302 R13 2.10080 -0.00021 0.00000 -0.00220 -0.00220 2.09860 R14 2.54716 0.00157 0.00000 0.00355 0.00558 2.55274 R15 2.06959 0.00007 0.00000 -0.00045 -0.00045 2.06914 R16 2.05905 0.00017 0.00000 -0.00141 -0.00141 2.05764 R17 2.67283 -0.00185 0.00000 0.00767 0.00937 2.68220 R18 2.85791 0.00127 0.00000 -0.00698 -0.00677 2.85114 R19 2.30168 0.00127 0.00000 -0.00165 -0.00165 2.30003 R20 2.66404 -0.00263 0.00000 0.00892 0.00988 2.67392 R21 2.84209 -0.00024 0.00000 0.00513 0.00415 2.84624 R22 2.30166 0.00018 0.00000 -0.00156 -0.00156 2.30010 R23 2.95378 -0.00012 0.00000 0.01813 0.01536 2.96915 R24 2.13698 0.00003 0.00000 0.00263 0.00263 2.13961 R25 2.12114 -0.00010 0.00000 -0.00318 -0.00318 2.11795 A1 1.84925 0.00170 0.00000 -0.01874 -0.02530 1.82395 A2 1.99534 -0.00096 0.00000 0.01570 0.01831 2.01365 A3 1.90854 0.00186 0.00000 0.01021 0.01023 1.91876 A4 2.00312 0.00071 0.00000 0.04600 0.04920 2.05233 A5 1.85462 -0.00287 0.00000 -0.02445 -0.02366 1.83095 A6 1.84736 -0.00056 0.00000 -0.03181 -0.03227 1.81509 A7 1.98144 -0.00341 0.00000 0.00968 0.00795 1.98939 A8 1.94398 0.00112 0.00000 0.00188 0.00222 1.94620 A9 1.77941 0.00389 0.00000 0.00822 0.00696 1.78637 A10 1.90967 0.00022 0.00000 -0.00571 -0.00411 1.90556 A11 1.83413 -0.00091 0.00000 -0.05456 -0.05556 1.77857 A12 2.01192 -0.00103 0.00000 0.04012 0.04126 2.05319 A13 1.72875 0.00072 0.00000 -0.03825 -0.03855 1.69020 A14 1.91961 -0.00066 0.00000 0.02856 0.03047 1.95008 A15 2.07127 0.00190 0.00000 0.01626 0.01236 2.08363 A16 2.11708 -0.00134 0.00000 0.01759 0.01819 2.13528 A17 1.74821 -0.00053 0.00000 0.00017 0.00023 1.74844 A18 1.88418 0.00004 0.00000 -0.02394 -0.02282 1.86136 A19 1.86404 0.00238 0.00000 -0.03864 -0.04557 1.81847 A20 2.01497 -0.00157 0.00000 0.05246 0.05468 2.06965 A21 1.88050 -0.00033 0.00000 0.01539 0.01818 1.89868 A22 2.01457 -0.00045 0.00000 0.03453 0.03721 2.05179 A23 1.82545 -0.00037 0.00000 -0.03600 -0.03834 1.78711 A24 2.05615 -0.00097 0.00000 0.00146 -0.00100 2.05515 A25 2.04862 0.00039 0.00000 -0.00621 -0.00516 2.04346 A26 2.17102 0.00081 0.00000 0.00127 0.00231 2.17333 A27 1.92773 0.00011 0.00000 -0.00822 -0.00962 1.91811 A28 2.12634 -0.00015 0.00000 0.00369 0.00440 2.13074 A29 2.22548 0.00012 0.00000 0.00361 0.00422 2.22970 A30 1.88427 0.00042 0.00000 -0.01535 -0.01836 1.86591 A31 2.01077 -0.00061 0.00000 0.00068 0.00054 2.01131 A32 2.36981 0.00064 0.00000 0.00057 0.00059 2.37041 A33 1.87051 0.00081 0.00000 -0.02171 -0.02590 1.84462 A34 1.91035 0.00117 0.00000 -0.00999 -0.01512 1.89523 A35 2.02518 -0.00036 0.00000 -0.00068 0.00098 2.02616 A36 2.34614 -0.00071 0.00000 0.00761 0.00943 2.35557 A37 2.09152 -0.00012 0.00000 0.02435 0.02857 2.12010 A38 1.97446 0.00010 0.00000 0.02228 0.01907 1.99353 A39 1.83028 0.00027 0.00000 0.00913 0.00959 1.83987 A40 1.81792 -0.00066 0.00000 -0.01340 -0.01602 1.80191 A41 1.88697 -0.00053 0.00000 -0.02381 -0.02496 1.86201 A42 1.84897 0.00110 0.00000 -0.02705 -0.02614 1.82282 A43 2.08115 0.00065 0.00000 -0.01728 -0.01460 2.06655 A44 1.84530 -0.00098 0.00000 -0.02377 -0.02798 1.81732 A45 1.98769 -0.00018 0.00000 -0.00697 -0.00653 1.98116 A46 1.78477 0.00004 0.00000 0.01041 0.01012 1.79489 A47 1.85648 -0.00101 0.00000 0.04559 0.04486 1.90134 A48 1.89065 0.00174 0.00000 -0.00885 -0.00826 1.88240 A49 3.74455 0.00205 0.00000 -0.02326 -0.02739 3.71715 A50 1.98519 0.00138 0.00000 -0.05085 -0.05125 1.93395 D1 -0.41542 -0.00514 0.00000 0.16018 0.15947 -0.25595 D2 -2.58041 -0.00370 0.00000 0.15888 0.15705 -2.42336 D3 1.54774 -0.00542 0.00000 0.10517 0.10187 1.64961 D4 1.80823 -0.00355 0.00000 0.21650 0.21704 2.02527 D5 -0.35676 -0.00211 0.00000 0.21521 0.21463 -0.14214 D6 -2.51180 -0.00383 0.00000 0.16150 0.15944 -2.35236 D7 -2.40766 -0.00356 0.00000 0.19333 0.19492 -2.21274 D8 1.71053 -0.00212 0.00000 0.19204 0.19251 1.90304 D9 -0.44451 -0.00384 0.00000 0.13833 0.13733 -0.30718 D10 -0.66679 0.00447 0.00000 -0.18355 -0.18206 -0.84885 D11 -2.93260 0.00425 0.00000 -0.23830 -0.23647 3.11412 D12 -2.88577 0.00387 0.00000 -0.22178 -0.22138 -3.10715 D13 1.13161 0.00365 0.00000 -0.27652 -0.27579 0.85582 D14 1.36226 0.00606 0.00000 -0.19196 -0.19212 1.17014 D15 -0.90355 0.00584 0.00000 -0.24670 -0.24653 -1.15007 D16 0.88149 0.00048 0.00000 -0.07675 -0.07819 0.80330 D17 -2.38465 0.00246 0.00000 -0.10581 -0.10683 -2.49148 D18 3.06500 -0.00039 0.00000 -0.07160 -0.07262 2.99238 D19 -0.20114 0.00159 0.00000 -0.10066 -0.10126 -0.30240 D20 -1.04830 -0.00206 0.00000 -0.05993 -0.05875 -1.10704 D21 1.96875 -0.00008 0.00000 -0.08899 -0.08738 1.88136 D22 0.84444 0.00446 0.00000 0.11839 0.11835 0.96279 D23 -1.14933 0.00477 0.00000 0.13241 0.13351 -1.01582 D24 3.06016 0.00338 0.00000 0.16294 0.16489 -3.05814 D25 2.91553 0.00198 0.00000 0.11137 0.10894 3.02448 D26 0.92177 0.00230 0.00000 0.12539 0.12410 1.04587 D27 -1.15193 0.00091 0.00000 0.15591 0.15549 -0.99645 D28 -1.26395 0.00101 0.00000 0.08936 0.08746 -1.17649 D29 3.02547 0.00132 0.00000 0.10337 0.10262 3.12809 D30 0.95177 -0.00007 0.00000 0.13390 0.13401 1.08577 D31 1.46156 -0.00168 0.00000 0.12987 0.12908 1.59064 D32 -0.52363 -0.00306 0.00000 0.18072 0.18032 -0.34330 D33 -2.55559 -0.00210 0.00000 0.19484 0.19339 -2.36219 D34 -2.58500 -0.00315 0.00000 0.14192 0.14205 -2.44296 D35 1.71299 -0.00453 0.00000 0.19278 0.19330 1.90628 D36 -0.31897 -0.00357 0.00000 0.20689 0.20637 -0.11261 D37 -0.40430 -0.00213 0.00000 0.14797 0.14887 -0.25543 D38 -2.38949 -0.00351 0.00000 0.19883 0.20012 -2.18937 D39 1.86174 -0.00255 0.00000 0.21294 0.21319 2.07492 D40 -1.02607 -0.00148 0.00000 -0.00670 -0.00412 -1.03019 D41 2.03051 -0.00061 0.00000 -0.01724 -0.01498 2.01553 D42 -3.12264 -0.00049 0.00000 -0.02249 -0.02210 3.13845 D43 -0.06606 0.00038 0.00000 -0.03303 -0.03295 -0.09902 D44 1.09415 0.00059 0.00000 -0.00121 -0.00247 1.09168 D45 -2.13246 0.00146 0.00000 -0.01175 -0.01333 -2.14579 D46 -1.42155 0.00213 0.00000 0.02040 0.02090 -1.40064 D47 0.73354 0.00117 0.00000 0.04418 0.04296 0.77650 D48 2.74035 0.00269 0.00000 0.02828 0.02688 2.76723 D49 3.00684 0.00094 0.00000 0.06023 0.06256 3.06940 D50 -1.12126 -0.00002 0.00000 0.08401 0.08462 -1.03664 D51 0.88554 0.00150 0.00000 0.06811 0.06854 0.95408 D52 0.77628 0.00277 0.00000 0.05127 0.05231 0.82859 D53 2.93137 0.00180 0.00000 0.07506 0.07437 3.00573 D54 -1.34502 0.00333 0.00000 0.05916 0.05829 -1.28673 D55 -0.05567 0.00054 0.00000 -0.00683 -0.00666 -0.06233 D56 -3.10619 -0.00038 0.00000 0.00450 0.00503 -3.10116 D57 -3.06318 -0.00155 0.00000 0.02503 0.02491 -3.03826 D58 0.16949 -0.00247 0.00000 0.03636 0.03660 0.20609 D59 0.54959 -0.00293 0.00000 0.09721 0.09686 0.64645 D60 -2.42024 -0.00510 0.00000 0.16232 0.16276 -2.25748 D61 -2.48649 0.00397 0.00000 0.02629 0.03001 -2.45647 D62 -0.46059 0.00310 0.00000 -0.00491 -0.00504 -0.46563 D63 1.52083 0.00467 0.00000 0.00627 0.00750 1.52833 D64 0.43151 0.00660 0.00000 -0.05913 -0.05689 0.37462 D65 2.45740 0.00573 0.00000 -0.09032 -0.09194 2.36546 D66 -1.84436 0.00730 0.00000 -0.07914 -0.07941 -1.92376 D67 -0.40429 0.00130 0.00000 -0.15758 -0.15838 -0.56267 D68 2.68673 0.00297 0.00000 -0.20835 -0.20949 2.47724 D69 2.33373 -0.00020 0.00000 0.18689 0.18372 2.51745 D70 0.10474 0.00035 0.00000 0.14986 0.14976 0.25449 D71 -1.85640 -0.00037 0.00000 0.19622 0.19534 -1.66106 D72 -0.74423 -0.00233 0.00000 0.25131 0.24929 -0.49493 D73 -2.97322 -0.00178 0.00000 0.21429 0.21532 -2.75789 D74 1.34883 -0.00251 0.00000 0.26065 0.26091 1.60974 D75 0.09900 -0.00117 0.00000 -0.14580 -0.14601 -0.04701 D76 -2.09117 -0.00147 0.00000 -0.12021 -0.12158 -2.21275 D77 2.23599 -0.00100 0.00000 -0.17246 -0.17325 2.06275 D78 2.39823 -0.00178 0.00000 -0.10873 -0.10744 2.29079 D79 0.20806 -0.00208 0.00000 -0.08313 -0.08300 0.12506 D80 -1.74797 -0.00161 0.00000 -0.13539 -0.13467 -1.88264 D81 -1.89659 -0.00221 0.00000 -0.15186 -0.15119 -2.04778 D82 2.19643 -0.00251 0.00000 -0.12627 -0.12676 2.06967 D83 0.24040 -0.00204 0.00000 -0.17853 -0.17843 0.06198 Item Value Threshold Converged? Maximum Force 0.007302 0.000450 NO RMS Force 0.002499 0.000300 NO Maximum Displacement 0.648416 0.001800 NO RMS Displacement 0.128741 0.001200 NO Predicted change in Energy= 2.206498D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072602 0.576450 1.223201 2 6 0 1.500840 1.272701 -0.106152 3 6 0 1.441235 -1.308807 -0.217449 4 6 0 1.760141 -0.755338 1.187955 5 1 0 1.188474 1.191397 2.141697 6 1 0 -0.028574 0.335283 1.193553 7 1 0 2.864360 -0.502054 1.238806 8 1 0 1.633060 -1.441888 2.051542 9 6 0 2.686272 0.607110 -0.801532 10 6 0 2.671002 -0.738364 -0.920990 11 1 0 1.223436 -2.397857 -0.190960 12 1 0 1.728022 2.350121 0.052505 13 1 0 3.409321 1.265643 -1.293908 14 1 0 3.439483 -1.378135 -1.351962 15 6 0 -1.063017 1.276396 -0.626956 16 8 0 -1.899303 0.200016 -1.022704 17 6 0 -1.136070 -0.973438 -0.816209 18 6 0 0.315285 -0.650767 -1.057015 19 6 0 0.340593 0.920220 -1.050467 20 1 0 0.537020 -0.932242 -2.131052 21 1 0 0.501223 1.265681 -2.104501 22 8 0 -1.566139 2.065566 0.151160 23 8 0 -1.743787 -1.939910 -0.394196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560555 0.000000 3 C 2.401157 2.584593 0.000000 4 C 1.499204 2.419688 1.543758 0.000000 5 H 1.111405 2.270904 3.446807 2.241920 0.000000 6 H 1.127665 2.215196 2.618071 2.094991 1.764402 7 H 2.091366 2.611102 2.190163 1.134036 2.547858 8 H 2.252543 3.470175 2.280971 1.110533 2.672073 9 C 2.589289 1.527028 2.358391 2.583030 3.353712 10 C 2.980130 2.465283 1.527319 2.297304 3.911767 11 H 3.296832 3.682002 1.110931 2.210730 4.280800 12 H 2.223963 1.112483 3.680064 3.306683 2.449178 13 H 3.503011 2.247914 3.414663 3.600528 4.091583 14 H 4.006743 3.512450 2.298895 3.107932 4.886224 15 C 2.910992 2.616222 3.622465 3.923273 3.569576 16 O 3.744063 3.681262 3.752889 4.380781 4.531074 17 C 3.382244 3.535904 2.667112 3.528779 4.340417 18 C 2.697958 2.451410 1.551017 2.671785 3.793123 19 C 2.413210 1.536928 2.621811 3.135785 3.313963 20 H 3.716721 3.144987 2.149717 3.541628 4.815664 21 H 3.446029 2.234431 3.327548 4.063208 4.302095 22 O 3.213983 3.178239 4.535037 4.482921 3.509173 23 O 4.108538 4.575090 3.251753 4.022925 4.983372 6 7 8 9 10 6 H 0.000000 7 H 3.012017 0.000000 8 H 2.579827 1.749265 0.000000 9 C 3.380036 2.329150 3.667108 0.000000 10 C 3.593288 2.181273 3.226177 1.350853 0.000000 11 H 3.309752 2.886335 2.471939 3.397428 2.319981 12 H 2.906405 3.291425 4.287714 2.164650 3.372780 13 H 4.344210 3.136300 4.655950 1.094943 2.168001 14 H 4.630644 2.794703 3.853708 2.193513 1.088855 15 C 2.295652 4.697685 4.672499 3.812557 4.253071 16 O 2.903398 5.319757 4.962300 4.608919 4.666754 17 C 2.641674 4.522028 4.013916 4.136260 3.815762 18 C 2.481046 3.433759 3.467785 2.696128 2.361267 19 C 2.348204 3.692294 4.107613 2.379541 2.863297 20 H 3.602710 4.117951 4.353750 2.959141 2.460837 21 H 3.467490 4.459485 5.087699 2.627905 3.181955 22 O 2.538615 5.234975 5.113566 4.595401 5.192773 23 O 3.261810 5.095994 4.199138 5.126272 4.605604 11 12 13 14 15 11 H 0.000000 12 H 4.780918 0.000000 13 H 4.406339 2.411574 0.000000 14 H 2.701596 4.336072 2.644588 0.000000 15 C 4.349493 3.066668 4.521809 5.276805 0.000000 16 O 4.146352 4.351610 5.421310 5.576881 1.419360 17 C 2.826159 4.472553 5.089427 4.624553 2.258962 18 C 2.151073 3.497455 3.647165 3.221284 2.408033 19 C 3.539463 2.277306 3.097689 3.869942 1.508756 20 H 2.526490 4.118290 3.712362 3.038107 3.114563 21 H 4.195801 2.708084 3.018957 4.023612 2.151767 22 O 5.274553 3.307899 5.242452 6.258969 1.217122 23 O 3.009225 5.536909 6.135111 5.300867 3.295793 16 17 18 19 20 16 O 0.000000 17 C 1.414977 0.000000 18 C 2.372637 1.506165 0.000000 19 C 2.352998 2.412748 1.571204 0.000000 20 H 2.906219 2.128318 1.132233 2.153570 0.000000 21 H 2.840502 3.058444 2.191934 1.120773 2.198375 22 O 2.229178 3.218122 3.518225 2.528112 4.314930 23 O 2.235731 1.217162 2.518134 3.599400 3.038774 21 22 23 21 H 0.000000 22 O 3.162563 0.000000 23 O 4.270952 4.046333 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850338 -0.777220 1.363273 2 6 0 -1.057447 -1.333254 -0.080078 3 6 0 -1.217762 1.239172 0.112388 4 6 0 -1.646141 0.492960 1.394124 5 1 0 -1.015981 -1.508467 2.183676 6 1 0 0.220686 -0.451887 1.500004 7 1 0 -2.721539 0.152775 1.276523 8 1 0 -1.682145 1.074538 2.339510 9 6 0 -2.209433 -0.677751 -0.838404 10 6 0 -2.301501 0.669432 -0.800635 11 1 0 -1.103323 2.329797 0.290175 12 1 0 -1.203646 -2.436078 -0.075260 13 1 0 -2.808450 -1.322663 -1.489685 14 1 0 -3.069326 1.297991 -1.248925 15 6 0 1.539335 -1.078871 -0.271457 16 8 0 2.315598 0.098308 -0.433476 17 6 0 1.431175 1.176099 -0.191982 18 6 0 0.052393 0.777313 -0.648561 19 6 0 0.167882 -0.779721 -0.824603 20 1 0 -0.067928 1.172487 -1.702749 21 1 0 0.162072 -1.002706 -1.922955 22 8 0 2.017918 -1.918374 0.468529 23 8 0 1.896558 2.125724 0.410609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3706958 0.8458754 0.6781960 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 475.1230272187 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998413 0.047918 0.003286 -0.029387 Ang= 6.46 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) = -0.876481614037E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9981 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 -0.003351390 0.005289350 -0.000311775 2 6 -0.004186766 -0.004684391 -0.001682358 3 6 0.005598883 0.003477437 -0.008209531 4 6 0.001142176 -0.000693332 0.014829235 5 1 0.011166531 0.000869655 -0.002157595 6 1 -0.002604328 0.006215810 0.005097030 7 1 0.002567087 -0.008905024 0.007420490 8 1 -0.014714279 -0.001509194 -0.003024813 9 6 -0.000515487 0.005893052 -0.007238476 10 6 -0.002583911 0.001595019 -0.002764769 11 1 0.009703467 -0.002273898 -0.003212477 12 1 -0.007025343 0.001482729 -0.001944590 13 1 0.002969471 -0.000135501 0.004652717 14 1 -0.001329159 -0.000054286 -0.002623790 15 6 0.002642594 -0.015551794 0.007451746 16 8 -0.001645390 -0.003457669 0.013204391 17 6 0.002540625 0.007951989 0.009029501 18 6 -0.003623850 -0.002221969 -0.010716367 19 6 0.006747960 -0.000292338 -0.002235631 20 1 -0.002497773 -0.006419765 0.001479518 21 1 0.002024620 0.005849507 0.002613712 22 8 -0.002036367 0.011120650 -0.011636710 23 8 -0.000989370 -0.003546037 -0.008019458 ------------------------------------------------------------------- Cartesian Forces: Max 0.015551794 RMS 0.006087435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011943758 RMS 0.003181130 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 --- 0.00416 0.00637 0.00680 0.01073 0.01408 Eigenvalues --- 0.01524 0.01752 0.02402 0.02461 0.02675 Eigenvalues --- 0.03220 0.03456 0.03614 0.03797 0.03891 Eigenvalues --- 0.04060 0.04340 0.04593 0.04823 0.04992 Eigenvalues --- 0.05130 0.05367 0.05961 0.06409 0.06903 Eigenvalues --- 0.07586 0.08251 0.08375 0.09047 0.10084 Eigenvalues --- 0.10372 0.10762 0.11242 0.13232 0.14118 Eigenvalues --- 0.16815 0.17236 0.21889 0.24699 0.24999 Eigenvalues --- 0.27843 0.29642 0.30845 0.31654 0.32206 Eigenvalues --- 0.32421 0.34357 0.37584 0.37736 0.37889 Eigenvalues --- 0.38307 0.39596 0.39960 0.40495 0.41457 Eigenvalues --- 0.41691 0.41960 0.42655 0.47894 0.60441 Eigenvalues --- 0.76223 1.34013 1.35117 Eigenvectors required to have negative eigenvalues: D74 D73 D72 D68 D71 1 0.32289 0.30043 0.29777 -0.28220 0.21330 D67 D70 D69 D60 D83 1 -0.19751 0.19083 0.18818 0.16984 -0.14873 RFO step: Lambda0=1.706344357D-02 Lambda=-2.54683891D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12648702 RMS(Int)= 0.03458707 Iteration 2 RMS(Cart)= 0.03903169 RMS(Int)= 0.00382948 Iteration 3 RMS(Cart)= 0.00223278 RMS(Int)= 0.00314698 Iteration 4 RMS(Cart)= 0.00000937 RMS(Int)= 0.00314697 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00314697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94902 0.00333 0.00000 0.00089 0.00152 2.95054 R2 2.83308 0.00659 0.00000 0.02318 0.02270 2.85578 R3 2.10025 -0.00014 0.00000 -0.00832 -0.00832 2.09193 R4 2.13098 0.00108 0.00000 0.01328 0.01328 2.14425 R5 2.88566 0.00263 0.00000 0.00147 0.00279 2.88845 R6 2.10229 -0.00028 0.00000 -0.00165 -0.00165 2.10064 R7 2.90437 -0.00446 0.00000 -0.00800 -0.00791 2.89647 R8 2.91728 0.01194 0.00000 0.08174 0.08041 2.99769 R9 2.88621 0.00194 0.00000 -0.02006 -0.01900 2.86722 R10 2.09936 0.00025 0.00000 -0.00342 -0.00342 2.09594 R11 2.93100 -0.00095 0.00000 0.00132 -0.00016 2.93083 R12 2.14302 0.00084 0.00000 -0.00601 -0.00601 2.13701 R13 2.09860 0.00026 0.00000 -0.00346 -0.00346 2.09514 R14 2.55274 0.00497 0.00000 0.01678 0.01970 2.57244 R15 2.06914 -0.00021 0.00000 -0.00123 -0.00123 2.06791 R16 2.05764 0.00013 0.00000 0.00270 0.00270 2.06034 R17 2.68220 -0.00023 0.00000 0.00752 0.01287 2.69508 R18 2.85114 0.00016 0.00000 -0.00119 -0.00004 2.85109 R19 2.30003 0.00061 0.00000 -0.00064 -0.00064 2.29939 R20 2.67392 -0.00247 0.00000 0.00548 0.00821 2.68213 R21 2.84624 -0.00055 0.00000 0.00009 -0.00328 2.84296 R22 2.30010 0.00053 0.00000 -0.00042 -0.00042 2.29969 R23 2.96915 0.00054 0.00000 0.01503 0.00755 2.97669 R24 2.13961 -0.00030 0.00000 -0.00835 -0.00835 2.13126 R25 2.11795 -0.00036 0.00000 -0.00209 -0.00209 2.11586 A1 1.82395 0.00267 0.00000 0.03196 0.03286 1.85681 A2 2.01365 -0.00035 0.00000 0.01884 0.01773 2.03138 A3 1.91876 -0.00361 0.00000 -0.07021 -0.07166 1.84710 A4 2.05233 -0.00170 0.00000 0.02208 0.02065 2.07297 A5 1.83095 0.00145 0.00000 -0.02528 -0.02633 1.80462 A6 1.81509 0.00127 0.00000 0.00822 0.00890 1.82399 A7 1.98939 0.00316 0.00000 0.05656 0.05625 2.04564 A8 1.94620 -0.00181 0.00000 -0.04109 -0.04161 1.90459 A9 1.78637 0.00004 0.00000 -0.01133 -0.01264 1.77373 A10 1.90556 0.00090 0.00000 0.01685 0.01841 1.92398 A11 1.77857 -0.00239 0.00000 -0.05343 -0.05341 1.72516 A12 2.05319 0.00026 0.00000 0.03577 0.03744 2.09063 A13 1.69020 0.00623 0.00000 0.09892 0.09975 1.78995 A14 1.95008 -0.00125 0.00000 -0.02797 -0.03116 1.91891 A15 2.08363 -0.00297 0.00000 -0.09860 -0.10149 1.98214 A16 2.13528 -0.00102 0.00000 0.00727 0.00808 2.14336 A17 1.74844 -0.00304 0.00000 -0.00213 -0.00072 1.74772 A18 1.86136 0.00168 0.00000 0.01967 0.01835 1.87971 A19 1.81847 -0.00081 0.00000 -0.00078 -0.00474 1.81373 A20 2.06965 0.00118 0.00000 -0.00028 -0.00043 2.06922 A21 1.89868 0.00384 0.00000 0.02265 0.02416 1.92285 A22 2.05179 0.00013 0.00000 -0.00829 -0.00575 2.04604 A23 1.78711 -0.00307 0.00000 -0.01751 -0.01914 1.76797 A24 2.05515 -0.00029 0.00000 -0.00552 -0.00801 2.04714 A25 2.04346 0.00023 0.00000 -0.00001 0.00094 2.04441 A26 2.17333 0.00029 0.00000 0.00010 0.00096 2.17429 A27 1.91811 0.00046 0.00000 0.02220 0.01982 1.93793 A28 2.13074 -0.00037 0.00000 -0.00879 -0.00777 2.12297 A29 2.22970 -0.00004 0.00000 -0.01069 -0.00973 2.21996 A30 1.86591 0.00142 0.00000 0.00557 -0.00279 1.86312 A31 2.01131 -0.00040 0.00000 0.00664 0.01100 2.02231 A32 2.37041 -0.00016 0.00000 -0.01199 -0.00850 2.36191 A33 1.84462 0.00112 0.00000 -0.03607 -0.04333 1.80128 A34 1.89523 0.00060 0.00000 -0.03994 -0.05627 1.83896 A35 2.02616 0.00010 0.00000 0.00865 0.01396 2.04012 A36 2.35557 -0.00046 0.00000 0.01894 0.02299 2.37856 A37 2.12010 -0.00302 0.00000 -0.06991 -0.05825 2.06184 A38 1.99353 0.00098 0.00000 0.01817 0.01442 2.00795 A39 1.83987 0.00028 0.00000 0.06384 0.06141 1.90128 A40 1.80191 0.00069 0.00000 -0.00384 -0.01529 1.78662 A41 1.86201 0.00062 0.00000 -0.00458 -0.00356 1.85845 A42 1.82282 0.00099 0.00000 0.00372 0.00558 1.82841 A43 2.06655 -0.00050 0.00000 0.01376 0.01856 2.08511 A44 1.81732 0.00207 0.00000 -0.00590 -0.00788 1.80944 A45 1.98116 -0.00052 0.00000 -0.02957 -0.03078 1.95038 A46 1.79489 -0.00079 0.00000 0.00010 -0.00552 1.78937 A47 1.90134 0.00032 0.00000 0.03904 0.03974 1.94108 A48 1.88240 -0.00054 0.00000 -0.02198 -0.02060 1.86179 A49 3.71715 0.00304 0.00000 0.02187 0.01942 3.73657 A50 1.93395 0.00004 0.00000 0.01913 0.02039 1.95434 D1 -0.25595 -0.00149 0.00000 0.03691 0.03564 -0.22032 D2 -2.42336 -0.00370 0.00000 0.00334 0.00131 -2.42204 D3 1.64961 -0.00302 0.00000 -0.00945 -0.01296 1.63665 D4 2.02527 -0.00175 0.00000 0.10764 0.10903 2.13430 D5 -0.14214 -0.00395 0.00000 0.07407 0.07471 -0.06743 D6 -2.35236 -0.00328 0.00000 0.06129 0.06044 -2.29192 D7 -2.21274 -0.00294 0.00000 0.07996 0.08064 -2.13210 D8 1.90304 -0.00514 0.00000 0.04639 0.04632 1.94936 D9 -0.30718 -0.00446 0.00000 0.03361 0.03205 -0.27513 D10 -0.84885 0.00729 0.00000 0.05732 0.05998 -0.78887 D11 3.11412 0.00689 0.00000 0.07011 0.07308 -3.09599 D12 -3.10715 0.00668 0.00000 -0.01361 -0.01405 -3.12119 D13 0.85582 0.00629 0.00000 -0.00082 -0.00095 0.85487 D14 1.17014 0.00499 0.00000 -0.01803 -0.01743 1.15271 D15 -1.15007 0.00459 0.00000 -0.00524 -0.00433 -1.15441 D16 0.80330 0.00006 0.00000 -0.04642 -0.04858 0.75472 D17 -2.49148 0.00160 0.00000 -0.08315 -0.08514 -2.57662 D18 2.99238 0.00073 0.00000 -0.04538 -0.04552 2.94686 D19 -0.30240 0.00227 0.00000 -0.08211 -0.08208 -0.38448 D20 -1.10704 0.00012 0.00000 -0.02564 -0.02353 -1.13057 D21 1.88136 0.00166 0.00000 -0.06237 -0.06009 1.82128 D22 0.96279 -0.00221 0.00000 0.06124 0.05547 1.01825 D23 -1.01582 -0.00241 0.00000 0.05825 0.05853 -0.95729 D24 -3.05814 -0.00278 0.00000 0.10320 0.10216 -2.95598 D25 3.02448 0.00036 0.00000 0.09922 0.09327 3.11775 D26 1.04587 0.00016 0.00000 0.09623 0.09634 1.14221 D27 -0.99645 -0.00021 0.00000 0.14118 0.13996 -0.85648 D28 -1.17649 -0.00009 0.00000 0.10103 0.09668 -1.07981 D29 3.12809 -0.00029 0.00000 0.09804 0.09974 -3.05536 D30 1.08577 -0.00066 0.00000 0.14299 0.14337 1.22914 D31 1.59064 -0.00754 0.00000 -0.10649 -0.10754 1.48311 D32 -0.34330 -0.00758 0.00000 -0.12563 -0.12793 -0.47123 D33 -2.36219 -0.00655 0.00000 -0.11463 -0.11741 -2.47960 D34 -2.44296 -0.00554 0.00000 -0.05102 -0.05035 -2.49331 D35 1.90628 -0.00558 0.00000 -0.07015 -0.07075 1.83554 D36 -0.11261 -0.00455 0.00000 -0.05915 -0.06023 -0.17283 D37 -0.25543 -0.00696 0.00000 -0.13723 -0.13055 -0.38598 D38 -2.18937 -0.00700 0.00000 -0.15636 -0.15095 -2.34032 D39 2.07492 -0.00597 0.00000 -0.14537 -0.14043 1.93450 D40 -1.03019 0.00180 0.00000 0.05652 0.05790 -0.97229 D41 2.01553 0.00228 0.00000 0.08405 0.08554 2.10107 D42 3.13845 -0.00110 0.00000 0.00855 0.00803 -3.13671 D43 -0.09902 -0.00063 0.00000 0.03608 0.03567 -0.06335 D44 1.09168 -0.00030 0.00000 -0.01907 -0.01973 1.07195 D45 -2.14579 0.00018 0.00000 0.00845 0.00791 -2.13787 D46 -1.40064 0.00418 0.00000 0.24515 0.24889 -1.15175 D47 0.77650 0.00332 0.00000 0.19056 0.18699 0.96349 D48 2.76723 0.00518 0.00000 0.24349 0.24238 3.00960 D49 3.06940 -0.00039 0.00000 0.16048 0.16662 -3.04716 D50 -1.03664 -0.00124 0.00000 0.10589 0.10472 -0.93192 D51 0.95408 0.00061 0.00000 0.15882 0.16011 1.11419 D52 0.82859 0.00159 0.00000 0.14412 0.14891 0.97750 D53 3.00573 0.00073 0.00000 0.08953 0.08700 3.09274 D54 -1.28673 0.00259 0.00000 0.14246 0.14240 -1.14433 D55 -0.06233 -0.00024 0.00000 -0.01002 -0.00965 -0.07198 D56 -3.10116 -0.00072 0.00000 -0.03982 -0.03947 -3.14063 D57 -3.03826 -0.00190 0.00000 0.02976 0.03000 -3.00827 D58 0.20609 -0.00238 0.00000 -0.00004 0.00017 0.20626 D59 0.64645 -0.00412 0.00000 0.07253 0.06957 0.71602 D60 -2.25748 -0.00692 0.00000 0.07388 0.07214 -2.18534 D61 -2.45647 0.00240 0.00000 0.10782 0.11219 -2.34428 D62 -0.46563 0.00417 0.00000 0.10734 0.10763 -0.35800 D63 1.52833 0.00331 0.00000 0.09830 0.09762 1.62595 D64 0.37462 0.00610 0.00000 0.11099 0.11328 0.48790 D65 2.36546 0.00786 0.00000 0.11051 0.10872 2.47418 D66 -1.92376 0.00701 0.00000 0.10148 0.09870 -1.82506 D67 -0.56267 0.00296 0.00000 -0.23001 -0.22582 -0.78849 D68 2.47724 0.00487 0.00000 -0.32908 -0.32574 2.15150 D69 2.51745 -0.00073 0.00000 0.25502 0.24939 2.76684 D70 0.25449 -0.00036 0.00000 0.28974 0.28709 0.54159 D71 -1.66106 -0.00194 0.00000 0.28882 0.28828 -1.37279 D72 -0.49493 -0.00323 0.00000 0.38308 0.38156 -0.11337 D73 -2.75789 -0.00285 0.00000 0.41780 0.41926 -2.33863 D74 1.60974 -0.00444 0.00000 0.41688 0.42045 2.03018 D75 -0.04701 0.00056 0.00000 -0.13717 -0.13862 -0.18564 D76 -2.21275 0.00057 0.00000 -0.15004 -0.15344 -2.36619 D77 2.06275 0.00079 0.00000 -0.18518 -0.18723 1.87552 D78 2.29079 -0.00214 0.00000 -0.21991 -0.21721 2.07357 D79 0.12506 -0.00214 0.00000 -0.23278 -0.23203 -0.10698 D80 -1.88264 -0.00191 0.00000 -0.26791 -0.26582 -2.14846 D81 -2.04778 -0.00086 0.00000 -0.22501 -0.22479 -2.27257 D82 2.06967 -0.00085 0.00000 -0.23788 -0.23961 1.83006 D83 0.06198 -0.00063 0.00000 -0.27301 -0.27339 -0.21142 Item Value Threshold Converged? Maximum Force 0.011944 0.000450 NO RMS Force 0.003181 0.000300 NO Maximum Displacement 1.193991 0.001800 NO RMS Displacement 0.154590 0.001200 NO Predicted change in Energy=-1.795514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014212 0.510184 1.207703 2 6 0 1.499465 1.265244 -0.069894 3 6 0 1.524179 -1.333107 -0.307446 4 6 0 1.695178 -0.838797 1.190151 5 1 0 1.007297 1.091354 2.149855 6 1 0 -0.076119 0.256721 1.022079 7 1 0 2.783213 -0.619217 1.406486 8 1 0 1.455898 -1.563788 1.994110 9 6 0 2.688870 0.670633 -0.823599 10 6 0 2.700315 -0.678143 -1.007316 11 1 0 1.347182 -2.427846 -0.326661 12 1 0 1.700483 2.327404 0.189103 13 1 0 3.362057 1.371638 -1.326476 14 1 0 3.462988 -1.267461 -1.516978 15 6 0 -1.037029 1.291671 -0.752757 16 8 0 -1.834954 0.150070 -1.059399 17 6 0 -1.051514 -0.931600 -0.579103 18 6 0 0.348105 -0.652135 -1.054784 19 6 0 0.390747 0.922401 -1.071146 20 1 0 0.382523 -0.951813 -2.141511 21 1 0 0.664847 1.225522 -2.113566 22 8 0 -1.580232 2.157151 -0.092125 23 8 0 -1.572232 -1.668306 0.237637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561358 0.000000 3 C 2.439972 2.609304 0.000000 4 C 1.511216 2.460286 1.586310 0.000000 5 H 1.107004 2.280297 3.490488 2.262674 0.000000 6 H 1.134691 2.166100 2.618423 2.089474 1.772649 7 H 2.108181 2.716413 2.243294 1.130856 2.575369 8 H 2.261610 3.502203 2.314094 1.108700 2.697272 9 C 2.637501 1.528502 2.374425 2.705733 3.441820 10 C 3.026776 2.469322 1.517265 2.421771 3.995642 11 H 3.331241 3.705136 1.109122 2.224162 4.316645 12 H 2.193354 1.111608 3.698241 3.320686 2.419272 13 H 3.560413 2.249348 3.425182 3.741380 4.208127 14 H 4.071905 3.516258 2.286101 3.261511 5.004007 15 C 2.943079 2.626938 3.694259 3.972246 3.555918 16 O 3.658850 3.652545 3.748202 4.301182 4.389046 17 C 3.088469 3.404836 2.620915 3.268514 3.972185 18 C 2.629360 2.443763 1.550931 2.624725 3.707291 19 C 2.398288 1.532744 2.637276 3.149099 3.283829 20 H 3.708599 3.233342 2.193755 3.582710 4.793819 21 H 3.415346 2.207886 3.247630 4.029583 4.279256 22 O 3.336644 3.206326 4.676070 4.620416 3.585764 23 O 3.518031 4.258592 3.161840 3.503046 4.233943 6 7 8 9 10 6 H 0.000000 7 H 3.015098 0.000000 8 H 2.570247 1.731843 0.000000 9 C 3.350077 2.577962 3.801623 0.000000 10 C 3.563846 2.415943 3.367714 1.361278 0.000000 11 H 3.324423 2.887407 2.478788 3.412865 2.314243 12 H 2.852699 3.367031 4.296422 2.178846 3.385912 13 H 4.310430 3.430400 4.824568 1.094292 2.177468 14 H 4.614674 3.070660 4.055114 2.199145 1.090285 15 C 2.268151 4.786237 4.681197 3.777967 4.232341 16 O 2.727164 5.291489 4.805302 4.559778 4.610566 17 C 2.219748 4.329581 3.648040 4.076444 3.784683 18 C 2.306371 3.462468 3.369580 2.698581 2.352832 19 C 2.245592 3.773478 4.087967 2.325089 2.810680 20 H 3.417486 4.296768 4.316249 3.112630 2.594890 21 H 3.364502 4.503476 5.027823 2.463451 2.998476 22 O 2.667478 5.384580 5.236014 4.579304 5.215319 23 O 2.561138 4.629977 3.502240 4.975324 4.559055 11 12 13 14 15 11 H 0.000000 12 H 4.796170 0.000000 13 H 4.415364 2.443624 0.000000 14 H 2.690721 4.352034 2.647891 0.000000 15 C 4.438562 3.074705 4.437061 5.232910 0.000000 16 O 4.160355 4.335765 5.345324 5.503360 1.426173 17 C 2.838349 4.334136 5.034191 4.623109 2.230090 18 C 2.163670 3.500548 3.640519 3.208542 2.405868 19 C 3.562750 2.297318 3.015907 3.799070 1.508733 20 H 2.530400 4.233444 3.865273 3.158946 2.996163 21 H 4.123798 2.754809 2.813504 3.794796 2.180036 22 O 5.444903 3.297145 5.154306 6.260371 1.216782 23 O 3.068927 5.165144 6.002909 5.347222 3.166826 16 17 18 19 20 16 O 0.000000 17 C 1.419321 0.000000 18 C 2.325791 1.504429 0.000000 19 C 2.355925 2.399904 1.575199 0.000000 20 H 2.702280 2.120847 1.127815 2.158340 0.000000 21 H 2.918368 3.154939 2.178747 1.119666 2.195740 22 O 2.242517 3.171289 3.540803 2.523459 4.209282 23 O 2.248959 1.216942 2.527974 3.503992 3.161451 21 22 23 21 H 0.000000 22 O 3.161414 0.000000 23 O 4.348208 3.839652 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656962 -0.384246 1.512827 2 6 0 -0.912934 -1.355071 0.317078 3 6 0 -1.377183 1.151126 -0.241420 4 6 0 -1.561408 0.806878 1.296089 5 1 0 -0.612971 -0.843789 2.518979 6 1 0 0.382060 0.041354 1.349056 7 1 0 -2.606240 0.418270 1.486211 8 1 0 -1.509103 1.649740 2.014464 9 6 0 -2.133521 -1.076967 -0.559930 10 6 0 -2.368990 0.217379 -0.909648 11 1 0 -1.394304 2.250426 -0.387699 12 1 0 -0.941633 -2.399763 0.695849 13 1 0 -2.636885 -1.941513 -1.003394 14 1 0 -3.186379 0.595896 -1.523913 15 6 0 1.629678 -0.995106 -0.236412 16 8 0 2.233897 0.230768 -0.643993 17 6 0 1.241486 1.198539 -0.339017 18 6 0 -0.051174 0.616118 -0.842131 19 6 0 0.184604 -0.931266 -0.665319 20 1 0 -0.062783 0.779340 -1.958012 21 1 0 0.040431 -1.395501 -1.673957 22 8 0 2.269644 -1.666296 0.551311 23 8 0 1.567239 2.105683 0.403897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3962597 0.8583562 0.7078831 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 477.4177788630 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994672 0.092122 -0.016798 -0.043111 Ang= 11.83 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) = -0.788246242651E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9983 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 -0.002857099 -0.009313490 -0.010183265 2 6 0.001347206 -0.006411927 0.002112389 3 6 -0.001935156 0.022397930 0.015969367 4 6 0.013280784 0.006391701 -0.014675933 5 1 0.013056396 0.001084878 0.000216341 6 1 -0.001384653 0.008081513 0.019158027 7 1 0.001531286 -0.006261356 -0.005043254 8 1 -0.016016796 -0.001770991 -0.005705624 9 6 0.000877334 -0.014045175 0.003911034 10 6 -0.001209848 0.013551856 0.017371705 11 1 0.010415752 -0.001530756 -0.004289056 12 1 -0.006146576 0.002775054 -0.005824846 13 1 0.003593035 -0.000446701 0.005185242 14 1 -0.001333342 0.000782815 -0.001628606 15 6 0.000923141 -0.011412517 0.007043681 16 8 -0.009297858 0.007193812 0.018367139 17 6 0.000589306 0.006776259 0.001489111 18 6 -0.003381842 -0.017533285 -0.009722287 19 6 0.002930393 -0.000833097 -0.011306936 20 1 0.002393686 -0.006841439 0.001725921 21 1 -0.002551173 0.008295566 0.000529213 22 8 -0.001686920 0.007878812 -0.013569928 23 8 -0.003137058 -0.008809463 -0.011129437 ------------------------------------------------------------------- Cartesian Forces: Max 0.022397930 RMS 0.008685197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018982840 RMS 0.004829363 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 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 --- 0.00189 0.00638 0.00857 0.01080 0.01418 Eigenvalues --- 0.01514 0.01766 0.02395 0.02471 0.02685 Eigenvalues --- 0.03227 0.03404 0.03671 0.03801 0.03884 Eigenvalues --- 0.04100 0.04439 0.04582 0.04803 0.04996 Eigenvalues --- 0.05137 0.05397 0.05957 0.06410 0.06950 Eigenvalues --- 0.07661 0.08326 0.08434 0.09059 0.09989 Eigenvalues --- 0.10390 0.10774 0.11538 0.13212 0.14207 Eigenvalues --- 0.16596 0.17186 0.21768 0.24740 0.25378 Eigenvalues --- 0.27271 0.29349 0.30598 0.31465 0.32119 Eigenvalues --- 0.32489 0.34484 0.37602 0.37740 0.37879 Eigenvalues --- 0.38226 0.39541 0.39860 0.40525 0.40875 Eigenvalues --- 0.41636 0.41782 0.42641 0.47891 0.60475 Eigenvalues --- 0.76370 1.33953 1.35110 Eigenvectors required to have negative eigenvalues: D74 D73 D52 D83 D66 1 0.21696 0.21079 0.18099 -0.17158 0.17116 D72 D54 D65 D82 D46 1 0.16512 0.16238 0.16064 -0.15689 0.15318 RFO step: Lambda0=1.588910666D-02 Lambda=-3.40030412D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11529908 RMS(Int)= 0.03530572 Iteration 2 RMS(Cart)= 0.02874672 RMS(Int)= 0.00407481 Iteration 3 RMS(Cart)= 0.00268532 RMS(Int)= 0.00254618 Iteration 4 RMS(Cart)= 0.00002099 RMS(Int)= 0.00254606 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00254606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95054 -0.00225 0.00000 0.00277 0.00282 2.95336 R2 2.85578 -0.00453 0.00000 -0.00563 -0.00584 2.84994 R3 2.09193 0.00067 0.00000 -0.00003 -0.00003 2.09190 R4 2.14425 -0.00361 0.00000 -0.00517 -0.00517 2.13909 R5 2.88845 -0.00384 0.00000 -0.00315 -0.00205 2.88640 R6 2.10064 0.00018 0.00000 0.00047 0.00047 2.10110 R7 2.89647 0.01141 0.00000 0.00543 0.00553 2.90200 R8 2.99769 -0.01898 0.00000 -0.03032 -0.03070 2.96699 R9 2.86722 -0.00897 0.00000 0.00073 0.00147 2.86869 R10 2.09594 -0.00008 0.00000 -0.00005 -0.00005 2.09588 R11 2.93083 0.00355 0.00000 0.01858 0.01722 2.94806 R12 2.13701 -0.00071 0.00000 0.00362 0.00362 2.14063 R13 2.09514 0.00048 0.00000 0.00191 0.00191 2.09705 R14 2.57244 -0.01762 0.00000 -0.01327 -0.01101 2.56143 R15 2.06791 -0.00046 0.00000 0.00110 0.00110 2.06901 R16 2.06034 -0.00059 0.00000 -0.00182 -0.00182 2.05852 R17 2.69508 0.00101 0.00000 -0.01667 -0.01206 2.68302 R18 2.85109 0.00385 0.00000 0.00173 0.00253 2.85362 R19 2.29939 -0.00101 0.00000 0.00113 0.00113 2.30052 R20 2.68213 0.00520 0.00000 -0.01548 -0.01299 2.66913 R21 2.84296 0.00647 0.00000 0.00314 0.00030 2.84326 R22 2.29969 -0.00079 0.00000 0.00132 0.00132 2.30101 R23 2.97669 0.00667 0.00000 0.00428 -0.00212 2.97458 R24 2.13126 0.00023 0.00000 0.00411 0.00411 2.13537 R25 2.11586 0.00113 0.00000 0.00095 0.00095 2.11681 A1 1.85681 -0.00503 0.00000 -0.01242 -0.01096 1.84584 A2 2.03138 -0.00121 0.00000 0.00230 0.00216 2.03354 A3 1.84710 0.00884 0.00000 0.01743 0.01639 1.86349 A4 2.07297 0.00373 0.00000 0.00147 0.00156 2.07453 A5 1.80462 -0.00074 0.00000 -0.01505 -0.01617 1.78844 A6 1.82399 -0.00436 0.00000 0.00770 0.00787 1.83186 A7 2.04564 -0.00769 0.00000 -0.01672 -0.01636 2.02928 A8 1.90459 0.00032 0.00000 0.01327 0.01280 1.91739 A9 1.77373 0.00647 0.00000 0.00109 -0.00028 1.77345 A10 1.92398 0.00076 0.00000 -0.01439 -0.01351 1.91047 A11 1.72516 0.00186 0.00000 0.02770 0.02629 1.75145 A12 2.09063 -0.00203 0.00000 -0.01130 -0.00925 2.08138 A13 1.78995 -0.00988 0.00000 -0.03083 -0.02916 1.76079 A14 1.91891 0.00242 0.00000 -0.00890 -0.00906 1.90985 A15 1.98214 0.00780 0.00000 0.07025 0.06802 2.05016 A16 2.14336 -0.00138 0.00000 0.03789 0.03808 2.18144 A17 1.74772 0.00560 0.00000 -0.03121 -0.03259 1.71513 A18 1.87971 -0.00324 0.00000 -0.02724 -0.02453 1.85518 A19 1.81373 0.00682 0.00000 0.00454 0.00231 1.81603 A20 2.06922 -0.00558 0.00000 0.00855 0.00829 2.07751 A21 1.92285 -0.00895 0.00000 -0.00708 -0.00622 1.91663 A22 2.04604 -0.00223 0.00000 -0.00257 -0.00124 2.04480 A23 1.76797 0.00573 0.00000 0.00274 0.00182 1.76979 A24 2.04714 0.00212 0.00000 0.01499 0.01352 2.06066 A25 2.04441 -0.00030 0.00000 -0.00696 -0.00632 2.03809 A26 2.17429 -0.00147 0.00000 -0.00543 -0.00486 2.16943 A27 1.93793 0.00317 0.00000 -0.01625 -0.01756 1.92036 A28 2.12297 -0.00113 0.00000 0.00939 0.01001 2.13298 A29 2.21996 -0.00193 0.00000 0.00688 0.00763 2.22760 A30 1.86312 0.00269 0.00000 0.01784 0.01074 1.87386 A31 2.02231 -0.00166 0.00000 -0.01878 -0.01545 2.00686 A32 2.36191 -0.00003 0.00000 0.00569 0.00891 2.37082 A33 1.80128 0.00178 0.00000 0.05043 0.04329 1.84457 A34 1.83896 0.00148 0.00000 0.06721 0.05227 1.89123 A35 2.04012 -0.00246 0.00000 -0.01169 -0.00921 2.03091 A36 2.37856 0.00101 0.00000 -0.02343 -0.02129 2.35726 A37 2.06184 0.00629 0.00000 0.01123 0.01966 2.08150 A38 2.00795 -0.00587 0.00000 0.00415 0.00125 2.00920 A39 1.90128 -0.00022 0.00000 -0.06504 -0.06641 1.83487 A40 1.78662 -0.00039 0.00000 0.02932 0.02070 1.80732 A41 1.85845 -0.00215 0.00000 0.01449 0.01465 1.87310 A42 1.82841 0.00215 0.00000 0.01133 0.01335 1.84175 A43 2.08511 0.00377 0.00000 -0.00193 0.00343 2.08854 A44 1.80944 -0.00160 0.00000 -0.00081 -0.00346 1.80597 A45 1.95038 -0.00075 0.00000 0.02966 0.02919 1.97958 A46 1.78937 0.00007 0.00000 0.00408 -0.00054 1.78883 A47 1.94108 -0.00286 0.00000 -0.03730 -0.03781 1.90327 A48 1.86179 0.00145 0.00000 0.00883 0.01060 1.87239 A49 3.73657 -0.00213 0.00000 -0.00254 -0.00391 3.73266 A50 1.95434 0.00386 0.00000 -0.01069 -0.00969 1.94465 D1 -0.22032 -0.00921 0.00000 -0.00822 -0.00855 -0.22886 D2 -2.42204 -0.00434 0.00000 0.01333 0.01187 -2.41018 D3 1.63665 -0.00596 0.00000 0.01907 0.01623 1.65288 D4 2.13430 -0.00994 0.00000 -0.01636 -0.01518 2.11912 D5 -0.06743 -0.00508 0.00000 0.00520 0.00523 -0.06220 D6 -2.29192 -0.00670 0.00000 0.01093 0.00960 -2.28232 D7 -2.13210 -0.00999 0.00000 0.00644 0.00737 -2.12473 D8 1.94936 -0.00512 0.00000 0.02800 0.02778 1.97714 D9 -0.27513 -0.00674 0.00000 0.03373 0.03215 -0.24298 D10 -0.78887 0.00112 0.00000 -0.01055 -0.00943 -0.79831 D11 -3.09599 0.00235 0.00000 -0.01837 -0.01688 -3.11287 D12 -3.12119 0.00467 0.00000 -0.00239 -0.00273 -3.12393 D13 0.85487 0.00590 0.00000 -0.01021 -0.01017 0.84470 D14 1.15271 0.00874 0.00000 -0.00200 -0.00180 1.15091 D15 -1.15441 0.00996 0.00000 -0.00982 -0.00924 -1.16365 D16 0.75472 0.00560 0.00000 -0.00725 -0.00753 0.74719 D17 -2.57662 0.00728 0.00000 0.00615 0.00508 -2.57155 D18 2.94686 0.00041 0.00000 -0.01541 -0.01483 2.93203 D19 -0.38448 0.00208 0.00000 -0.00200 -0.00223 -0.38671 D20 -1.13057 -0.00053 0.00000 -0.01938 -0.01698 -1.14755 D21 1.82128 0.00114 0.00000 -0.00597 -0.00438 1.81690 D22 1.01825 0.00296 0.00000 -0.08741 -0.09155 0.92670 D23 -0.95729 0.00211 0.00000 -0.09097 -0.09011 -1.04740 D24 -2.95598 0.00163 0.00000 -0.11415 -0.11411 -3.07009 D25 3.11775 -0.00267 0.00000 -0.09575 -0.10031 3.01744 D26 1.14221 -0.00352 0.00000 -0.09931 -0.09887 1.04334 D27 -0.85648 -0.00400 0.00000 -0.12249 -0.12287 -0.97935 D28 -1.07981 -0.00135 0.00000 -0.09887 -0.10247 -1.18228 D29 -3.05536 -0.00220 0.00000 -0.10243 -0.10103 3.12680 D30 1.22914 -0.00268 0.00000 -0.12561 -0.12503 1.10411 D31 1.48311 0.00429 0.00000 0.04036 0.04022 1.52333 D32 -0.47123 0.00044 0.00000 0.05105 0.04991 -0.42132 D33 -2.47960 0.00107 0.00000 0.05440 0.05293 -2.42667 D34 -2.49331 -0.00273 0.00000 0.06028 0.06156 -2.43174 D35 1.83554 -0.00658 0.00000 0.07097 0.07125 1.90679 D36 -0.17283 -0.00595 0.00000 0.07431 0.07428 -0.09855 D37 -0.38598 0.00017 0.00000 0.06668 0.07027 -0.31572 D38 -2.34032 -0.00369 0.00000 0.07738 0.07996 -2.26037 D39 1.93450 -0.00306 0.00000 0.08072 0.08298 2.01747 D40 -0.97229 -0.00530 0.00000 -0.04374 -0.04416 -1.01645 D41 2.10107 -0.00372 0.00000 -0.04316 -0.04283 2.05824 D42 -3.13671 0.00151 0.00000 -0.02949 -0.03051 3.11597 D43 -0.06335 0.00308 0.00000 -0.02891 -0.02918 -0.09253 D44 1.07195 0.00186 0.00000 0.01117 0.00895 1.08090 D45 -2.13787 0.00344 0.00000 0.01176 0.01027 -2.12760 D46 -1.15175 -0.00232 0.00000 -0.21274 -0.20881 -1.36056 D47 0.96349 -0.00274 0.00000 -0.15730 -0.15966 0.80382 D48 3.00960 -0.00384 0.00000 -0.18598 -0.18717 2.82243 D49 -3.04716 0.00343 0.00000 -0.18487 -0.17908 3.05694 D50 -0.93192 0.00301 0.00000 -0.12943 -0.12994 -1.06186 D51 1.11419 0.00191 0.00000 -0.15811 -0.15744 0.95675 D52 0.97750 0.00349 0.00000 -0.19791 -0.19388 0.78362 D53 3.09274 0.00307 0.00000 -0.14246 -0.14474 2.94800 D54 -1.14433 0.00197 0.00000 -0.17114 -0.17224 -1.31658 D55 -0.07198 0.00225 0.00000 0.03412 0.03381 -0.03816 D56 -3.14063 0.00050 0.00000 0.03346 0.03237 -3.10826 D57 -3.00827 0.00025 0.00000 0.01955 0.02013 -2.98814 D58 0.20626 -0.00149 0.00000 0.01889 0.01868 0.22495 D59 0.71602 -0.00497 0.00000 -0.07686 -0.07773 0.63830 D60 -2.18534 -0.00826 0.00000 -0.09373 -0.09358 -2.27892 D61 -2.34428 0.00236 0.00000 -0.08044 -0.07636 -2.42063 D62 -0.35800 0.00227 0.00000 -0.07949 -0.07939 -0.43739 D63 1.62595 0.00280 0.00000 -0.08261 -0.08279 1.54316 D64 0.48790 0.00640 0.00000 -0.06318 -0.06062 0.42728 D65 2.47418 0.00631 0.00000 -0.06222 -0.06365 2.41053 D66 -1.82506 0.00683 0.00000 -0.06534 -0.06706 -1.89212 D67 -0.78849 0.00603 0.00000 0.21115 0.21303 -0.57545 D68 2.15150 0.00635 0.00000 0.33265 0.33544 2.48694 D69 2.76684 -0.00841 0.00000 -0.21766 -0.22253 2.54431 D70 0.54159 -0.00461 0.00000 -0.25556 -0.25682 0.28476 D71 -1.37279 -0.00609 0.00000 -0.28441 -0.28534 -1.65813 D72 -0.11337 -0.00821 0.00000 -0.38165 -0.38338 -0.49675 D73 -2.33863 -0.00442 0.00000 -0.41955 -0.41767 -2.75630 D74 2.03018 -0.00589 0.00000 -0.44840 -0.44618 1.58400 D75 -0.18564 0.00055 0.00000 0.15726 0.15620 -0.02944 D76 -2.36619 -0.00300 0.00000 0.15794 0.15413 -2.21206 D77 1.87552 -0.00041 0.00000 0.19428 0.19244 2.06796 D78 2.07357 0.00444 0.00000 0.19756 0.19973 2.27330 D79 -0.10698 0.00089 0.00000 0.19823 0.19766 0.09068 D80 -2.14846 0.00348 0.00000 0.23458 0.23597 -1.91248 D81 -2.27257 0.00268 0.00000 0.22786 0.22847 -2.04410 D82 1.83006 -0.00087 0.00000 0.22854 0.22641 2.05647 D83 -0.21142 0.00172 0.00000 0.26488 0.26472 0.05330 Item Value Threshold Converged? Maximum Force 0.018983 0.000450 NO RMS Force 0.004829 0.000300 NO Maximum Displacement 1.122186 0.001800 NO RMS Displacement 0.138613 0.001200 NO Predicted change in Energy=-1.071069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073660 0.590333 1.226951 2 6 0 1.525702 1.279551 -0.100881 3 6 0 1.472728 -1.312691 -0.225133 4 6 0 1.726700 -0.769070 1.225755 5 1 0 1.123668 1.206346 2.145345 6 1 0 -0.022450 0.335051 1.105704 7 1 0 2.829887 -0.554675 1.367842 8 1 0 1.527714 -1.462865 2.068674 9 6 0 2.677682 0.613019 -0.850337 10 6 0 2.670078 -0.737943 -0.960305 11 1 0 1.214161 -2.390076 -0.175378 12 1 0 1.777317 2.345016 0.093273 13 1 0 3.354171 1.273217 -1.402834 14 1 0 3.420651 -1.371117 -1.431843 15 6 0 -1.056558 1.271610 -0.616530 16 8 0 -1.876509 0.175393 -0.993092 17 6 0 -1.090163 -0.979163 -0.784136 18 6 0 0.346818 -0.630561 -1.062249 19 6 0 0.356026 0.943295 -1.037403 20 1 0 0.561219 -0.917384 -2.133996 21 1 0 0.514189 1.291774 -2.090172 22 8 0 -1.579212 2.068184 0.141309 23 8 0 -1.672001 -1.959461 -0.356198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562850 0.000000 3 C 2.426789 2.595760 0.000000 4 C 1.508124 2.448921 1.570064 0.000000 5 H 1.106987 2.283095 3.476572 2.260876 0.000000 6 H 1.131957 2.178234 2.592632 2.071960 1.775836 7 H 2.101244 2.687459 2.225766 1.132774 2.572332 8 H 2.265014 3.496831 2.299375 1.109712 2.700707 9 C 2.624600 1.527419 2.356089 2.669213 3.426530 10 C 3.016116 2.473558 1.518045 2.381132 3.977022 11 H 3.296832 3.683581 1.109094 2.203072 4.281143 12 H 2.204374 1.111854 3.684152 3.314001 2.436150 13 H 3.547228 2.244642 3.407892 3.705277 4.191561 14 H 4.052757 3.519707 2.292154 3.208545 4.971491 15 C 2.898343 2.633253 3.637182 3.912150 3.519318 16 O 3.715409 3.686495 3.744536 4.335713 4.462478 17 C 3.345134 3.522978 2.644265 3.466773 4.273097 18 C 2.694312 2.441828 1.560045 2.675485 3.777087 19 C 2.401433 1.535670 2.645048 3.151638 3.284564 20 H 3.719109 3.144886 2.151947 3.559251 4.810337 21 H 3.436325 2.231722 3.343712 4.088108 4.279996 22 O 3.224964 3.212645 4.569348 4.489442 3.473398 23 O 4.067735 4.558694 3.213224 3.933290 4.908749 6 7 8 9 10 6 H 0.000000 7 H 2.999359 0.000000 8 H 2.561800 1.735405 0.000000 9 C 3.345755 2.511373 3.761961 0.000000 10 C 3.559412 2.340811 3.317412 1.355452 0.000000 11 H 3.255256 2.891504 2.448225 3.408232 2.337808 12 H 2.881690 3.337759 4.297030 2.168149 3.378118 13 H 4.309813 3.360462 4.782620 1.094875 2.169926 14 H 4.604900 2.975536 3.980609 2.197032 1.089320 15 C 2.216442 4.730487 4.622352 3.799073 4.247858 16 O 2.804990 5.315748 4.862822 4.577396 4.637533 17 C 2.537453 4.491992 3.902022 4.090976 3.772086 18 C 2.401830 3.475159 3.448177 2.650344 2.327973 19 C 2.259671 3.761530 4.100021 2.352480 2.861353 20 H 3.522062 4.188231 4.346734 2.910211 2.420131 21 H 3.378894 4.552987 5.090311 2.584299 3.169260 22 O 2.521372 5.274840 5.082916 4.606736 5.210026 23 O 3.181661 5.021228 4.045342 5.077555 4.550901 11 12 13 14 15 11 H 0.000000 12 H 4.776024 0.000000 13 H 4.416560 2.423542 0.000000 14 H 2.735979 4.340066 2.645329 0.000000 15 C 4.331134 3.112374 4.480269 5.262523 0.000000 16 O 4.099088 4.386103 5.360328 5.535712 1.419793 17 C 2.769687 4.476880 5.020767 4.573904 2.257255 18 C 2.152839 3.497945 3.575547 3.183312 2.405491 19 C 3.548357 2.294193 3.038299 3.860572 1.510073 20 H 2.536008 4.133144 3.624074 2.979135 3.116345 21 H 4.208612 2.733541 2.922033 3.996488 2.153897 22 O 5.270607 3.368268 5.230164 6.269150 1.217381 23 O 2.923705 5.534288 6.066964 5.238155 3.299449 16 17 18 19 20 16 O 0.000000 17 C 1.412445 0.000000 18 C 2.365910 1.504588 0.000000 19 C 2.361324 2.418977 1.574079 0.000000 20 H 2.904883 2.133776 1.129989 2.169504 0.000000 21 H 2.857504 3.071942 2.186323 1.120167 2.210093 22 O 2.226636 3.222102 3.527233 2.529799 4.321120 23 O 2.237199 1.217641 2.517958 3.605957 3.038710 21 22 23 21 H 0.000000 22 O 3.156683 0.000000 23 O 4.284462 4.059316 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808075 -0.779723 1.386662 2 6 0 -1.051948 -1.357432 -0.044868 3 6 0 -1.251271 1.226843 0.095702 4 6 0 -1.592841 0.506657 1.448390 5 1 0 -0.886956 -1.494670 2.228118 6 1 0 0.262910 -0.414198 1.413267 7 1 0 -2.677090 0.178676 1.445674 8 1 0 -1.551219 1.119065 2.372881 9 6 0 -2.184799 -0.720166 -0.847081 10 6 0 -2.303938 0.629783 -0.820745 11 1 0 -1.110173 2.311285 0.280539 12 1 0 -1.211861 -2.456180 0.013449 13 1 0 -2.731586 -1.374521 -1.533808 14 1 0 -3.064004 1.240026 -1.307079 15 6 0 1.554700 -1.058522 -0.268619 16 8 0 2.292277 0.142278 -0.441451 17 6 0 1.375363 1.190754 -0.206993 18 6 0 0.016606 0.745675 -0.675468 19 6 0 0.165420 -0.815713 -0.808308 20 1 0 -0.117259 1.127581 -1.730506 21 1 0 0.150066 -1.059613 -1.901492 22 8 0 2.077111 -1.882583 0.459411 23 8 0 1.808347 2.167006 0.377905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3513533 0.8533542 0.6849105 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 475.2289569155 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995671 -0.085576 0.011765 0.034325 Ang= -10.67 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) = -0.870105394082E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9982 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 -0.004766850 -0.009122478 -0.009943724 2 6 -0.002891555 -0.006021956 0.001704984 3 6 -0.002532214 0.015885132 0.008156218 4 6 0.010520693 0.006091888 -0.006738147 5 1 0.012531850 0.001096131 -0.000836971 6 1 -0.003138422 0.006890067 0.013695500 7 1 0.001174471 -0.007369101 -0.002146980 8 1 -0.016074519 -0.000844023 -0.004408487 9 6 0.001886799 -0.003103746 0.000848920 10 6 0.001714111 0.007169740 0.012160055 11 1 0.012112040 -0.003944803 -0.005729511 12 1 -0.007050104 0.002585913 -0.004388532 13 1 0.004062043 -0.000012193 0.005280844 14 1 -0.001321273 0.000326626 -0.002289997 15 6 0.002147184 -0.012505844 0.006962026 16 8 -0.001693763 -0.001359338 0.013959878 17 6 0.001041157 0.006244691 0.003685326 18 6 -0.006544525 -0.008537478 -0.005942713 19 6 0.002999736 -0.003709968 -0.007840822 20 1 -0.003383000 -0.004871089 0.000482914 21 1 0.001417716 0.006860911 0.002158445 22 8 -0.001598354 0.010667156 -0.011647905 23 8 -0.000613221 -0.002416236 -0.007181322 ------------------------------------------------------------------- Cartesian Forces: Max 0.016074519 RMS 0.006755351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011508735 RMS 0.003192108 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 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00126 0.00488 0.00938 0.01034 0.01281 Eigenvalues --- 0.01449 0.01649 0.02375 0.02441 0.02658 Eigenvalues --- 0.03208 0.03439 0.03673 0.03810 0.03887 Eigenvalues --- 0.04162 0.04408 0.04587 0.04836 0.05000 Eigenvalues --- 0.05130 0.05399 0.05973 0.06431 0.06961 Eigenvalues --- 0.07586 0.08328 0.08987 0.09092 0.10039 Eigenvalues --- 0.10428 0.10813 0.11981 0.13465 0.14443 Eigenvalues --- 0.16868 0.17376 0.22003 0.24828 0.26301 Eigenvalues --- 0.27939 0.29693 0.30842 0.31946 0.32313 Eigenvalues --- 0.33179 0.34583 0.37618 0.37748 0.37990 Eigenvalues --- 0.38362 0.39617 0.39988 0.40542 0.41563 Eigenvalues --- 0.41716 0.41984 0.42673 0.47961 0.60541 Eigenvalues --- 0.76648 1.34015 1.35117 Eigenvectors required to have negative eigenvalues: D64 D66 D65 D60 D19 1 0.27790 0.26899 0.25067 -0.24258 -0.22963 D5 D8 D17 D57 D21 1 0.22594 0.19741 -0.19069 0.18531 -0.17688 RFO step: Lambda0=1.707646553D-03 Lambda=-2.98039571D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.08512163 RMS(Int)= 0.02890128 Iteration 2 RMS(Cart)= 0.02687508 RMS(Int)= 0.00177837 Iteration 3 RMS(Cart)= 0.00095112 RMS(Int)= 0.00146931 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00146931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95336 -0.00246 0.00000 -0.00825 -0.00859 2.94477 R2 2.84994 -0.00342 0.00000 -0.00202 -0.00098 2.84896 R3 2.09190 0.00048 0.00000 0.00915 0.00915 2.10106 R4 2.13909 0.00002 0.00000 -0.01691 -0.01691 2.12218 R5 2.88640 -0.00071 0.00000 -0.00942 -0.00960 2.87680 R6 2.10110 0.00012 0.00000 0.00125 0.00125 2.10235 R7 2.90200 0.00249 0.00000 0.00151 0.00112 2.90311 R8 2.96699 -0.01151 0.00000 -0.01740 -0.01713 2.94986 R9 2.86869 -0.00344 0.00000 0.02673 0.02802 2.89671 R10 2.09588 0.00075 0.00000 0.00404 0.00404 2.09992 R11 2.94806 0.00238 0.00000 -0.04109 -0.04201 2.90605 R12 2.14063 -0.00052 0.00000 0.00028 0.00028 2.14091 R13 2.09705 0.00006 0.00000 -0.00366 -0.00366 2.09339 R14 2.56143 -0.00663 0.00000 0.00705 0.00842 2.56985 R15 2.06901 -0.00016 0.00000 -0.00074 -0.00074 2.06828 R16 2.05852 -0.00011 0.00000 -0.00011 -0.00011 2.05840 R17 2.68302 0.00038 0.00000 0.00664 0.00677 2.68979 R18 2.85362 -0.00011 0.00000 0.00158 0.00105 2.85468 R19 2.30052 0.00042 0.00000 -0.00084 -0.00084 2.29968 R20 2.66913 -0.00006 0.00000 0.01039 0.01085 2.67999 R21 2.84326 0.00012 0.00000 0.00686 0.00720 2.85046 R22 2.30101 -0.00029 0.00000 -0.00139 -0.00139 2.29962 R23 2.97458 0.00145 0.00000 -0.02148 -0.02378 2.95080 R24 2.13537 0.00014 0.00000 0.00443 0.00443 2.13980 R25 2.11681 0.00031 0.00000 0.00293 0.00293 2.11974 A1 1.84584 -0.00196 0.00000 0.04589 0.03793 1.88377 A2 2.03354 -0.00221 0.00000 -0.04083 -0.04039 1.99314 A3 1.86349 0.00580 0.00000 -0.00326 -0.00702 1.85647 A4 2.07453 0.00170 0.00000 -0.10954 -0.10855 1.96598 A5 1.78844 0.00006 0.00000 0.08970 0.09116 1.87960 A6 1.83186 -0.00234 0.00000 0.04437 0.04682 1.87868 A7 2.02928 -0.00450 0.00000 -0.04769 -0.05017 1.97911 A8 1.91739 0.00103 0.00000 0.02230 0.02515 1.94254 A9 1.77345 0.00174 0.00000 0.04235 0.04183 1.81528 A10 1.91047 -0.00026 0.00000 0.04949 0.05035 1.96081 A11 1.75145 0.00335 0.00000 0.01632 0.01820 1.76965 A12 2.08138 -0.00157 0.00000 -0.09494 -0.09544 1.98594 A13 1.76079 -0.00572 0.00000 0.02619 0.02421 1.78500 A14 1.90985 0.00233 0.00000 0.00221 0.00314 1.91300 A15 2.05016 0.00150 0.00000 0.01787 0.01632 2.06648 A16 2.18144 -0.00237 0.00000 -0.08086 -0.08028 2.10116 A17 1.71513 0.00542 0.00000 -0.00643 -0.00543 1.70970 A18 1.85518 -0.00090 0.00000 0.03784 0.03661 1.89179 A19 1.81603 0.00415 0.00000 0.04082 0.03792 1.85396 A20 2.07751 -0.00418 0.00000 -0.01345 -0.01348 2.06403 A21 1.91663 -0.00575 0.00000 -0.00355 -0.00257 1.91405 A22 2.04480 -0.00155 0.00000 0.00265 0.00476 2.04956 A23 1.76979 0.00378 0.00000 0.01204 0.01043 1.78022 A24 2.06066 0.00019 0.00000 -0.01107 -0.01585 2.04481 A25 2.03809 0.00041 0.00000 0.02011 0.01675 2.05483 A26 2.16943 -0.00037 0.00000 0.01722 0.01390 2.18334 A27 1.92036 0.00136 0.00000 0.01329 0.01207 1.93243 A28 2.13298 -0.00044 0.00000 -0.01318 -0.01402 2.11895 A29 2.22760 -0.00080 0.00000 -0.00536 -0.00658 2.22102 A30 1.87386 0.00061 0.00000 -0.03208 -0.03584 1.83802 A31 2.00686 0.00077 0.00000 0.00146 0.00207 2.00893 A32 2.37082 -0.00059 0.00000 0.01165 0.01164 2.38246 A33 1.84457 0.00165 0.00000 -0.03257 -0.03545 1.80912 A34 1.89123 0.00012 0.00000 -0.01467 -0.01743 1.87380 A35 2.03091 0.00016 0.00000 0.00063 0.00099 2.03190 A36 2.35726 -0.00024 0.00000 0.00846 0.00876 2.36602 A37 2.08150 0.00203 0.00000 0.04468 0.04604 2.12754 A38 2.00920 -0.00311 0.00000 -0.02973 -0.03102 1.97818 A39 1.83487 0.00099 0.00000 0.01515 0.01463 1.84950 A40 1.80732 0.00042 0.00000 -0.00875 -0.00916 1.79817 A41 1.87310 -0.00085 0.00000 -0.00954 -0.01051 1.86258 A42 1.84175 0.00046 0.00000 -0.01818 -0.01743 1.82432 A43 2.08854 0.00012 0.00000 -0.02366 -0.02260 2.06594 A44 1.80597 0.00041 0.00000 0.05098 0.05035 1.85632 A45 1.97958 -0.00017 0.00000 -0.01169 -0.01211 1.96747 A46 1.78883 0.00016 0.00000 -0.00117 -0.00251 1.78633 A47 1.90327 -0.00092 0.00000 0.00294 0.00248 1.90575 A48 1.87239 0.00065 0.00000 -0.01211 -0.01093 1.86146 A49 3.73266 -0.00159 0.00000 0.03726 0.03535 3.76801 A50 1.94465 0.00353 0.00000 -0.03672 -0.03696 1.90769 D1 -0.22886 -0.00642 0.00000 -0.18291 -0.18251 -0.41137 D2 -2.41018 -0.00341 0.00000 -0.23201 -0.23222 -2.64240 D3 1.65288 -0.00315 0.00000 -0.15682 -0.15740 1.49548 D4 2.11912 -0.00787 0.00000 -0.33052 -0.32983 1.78929 D5 -0.06220 -0.00486 0.00000 -0.37962 -0.37954 -0.44174 D6 -2.28232 -0.00460 0.00000 -0.30442 -0.30472 -2.58704 D7 -2.12473 -0.00799 0.00000 -0.30086 -0.29970 -2.42442 D8 1.97714 -0.00499 0.00000 -0.34996 -0.34941 1.62773 D9 -0.24298 -0.00473 0.00000 -0.27477 -0.27459 -0.51757 D10 -0.79831 0.00085 0.00000 0.14492 0.14734 -0.65096 D11 -3.11287 0.00253 0.00000 0.11240 0.11412 -2.99875 D12 -3.12393 0.00453 0.00000 0.25676 0.25642 -2.86751 D13 0.84470 0.00621 0.00000 0.22424 0.22320 1.06789 D14 1.15091 0.00654 0.00000 0.19254 0.19591 1.34682 D15 -1.16365 0.00823 0.00000 0.16002 0.16269 -1.00096 D16 0.74719 0.00353 0.00000 0.15389 0.15103 0.89822 D17 -2.57155 0.00489 0.00000 0.30916 0.30760 -2.26395 D18 2.93203 0.00121 0.00000 0.18924 0.18770 3.11973 D19 -0.38671 0.00256 0.00000 0.34452 0.34427 -0.04243 D20 -1.14755 0.00116 0.00000 0.11187 0.11075 -1.03679 D21 1.81690 0.00252 0.00000 0.26714 0.26732 2.08422 D22 0.92670 0.00206 0.00000 0.03585 0.03561 0.96231 D23 -1.04740 0.00149 0.00000 0.01244 0.01445 -1.03295 D24 -3.07009 0.00055 0.00000 0.00195 0.00318 -3.06691 D25 3.01744 -0.00105 0.00000 0.00418 0.00239 3.01983 D26 1.04334 -0.00162 0.00000 -0.01923 -0.01877 1.02457 D27 -0.97935 -0.00256 0.00000 -0.02972 -0.03004 -1.00939 D28 -1.18228 0.00029 0.00000 0.02890 0.02802 -1.15426 D29 3.12680 -0.00027 0.00000 0.00549 0.00686 3.13366 D30 1.10411 -0.00122 0.00000 -0.00500 -0.00441 1.09970 D31 1.52333 0.00240 0.00000 -0.11132 -0.11119 1.41214 D32 -0.42132 -0.00113 0.00000 -0.07459 -0.07423 -0.49555 D33 -2.42667 -0.00081 0.00000 -0.08922 -0.08888 -2.51555 D34 -2.43174 -0.00291 0.00000 -0.19096 -0.19077 -2.62251 D35 1.90679 -0.00644 0.00000 -0.15423 -0.15380 1.75299 D36 -0.09855 -0.00612 0.00000 -0.16886 -0.16846 -0.26702 D37 -0.31572 -0.00111 0.00000 -0.12537 -0.12540 -0.44111 D38 -2.26037 -0.00464 0.00000 -0.08864 -0.08843 -2.34880 D39 2.01747 -0.00433 0.00000 -0.10328 -0.10309 1.91438 D40 -1.01645 -0.00290 0.00000 0.04896 0.05187 -0.96458 D41 2.05824 -0.00118 0.00000 -0.02918 -0.02767 2.03057 D42 3.11597 0.00097 0.00000 0.07631 0.07834 -3.08888 D43 -0.09253 0.00269 0.00000 -0.00183 -0.00120 -0.09373 D44 1.08090 -0.00125 0.00000 0.07319 0.07440 1.15530 D45 -2.12760 0.00046 0.00000 -0.00494 -0.00514 -2.13274 D46 -1.36056 0.00109 0.00000 0.02928 0.02896 -1.33160 D47 0.80382 0.00054 0.00000 0.02894 0.02708 0.83090 D48 2.82243 0.00011 0.00000 0.00093 -0.00088 2.82155 D49 3.05694 0.00412 0.00000 -0.00310 -0.00146 3.05548 D50 -1.06186 0.00357 0.00000 -0.00344 -0.00335 -1.06521 D51 0.95675 0.00314 0.00000 -0.03145 -0.03131 0.92544 D52 0.78362 0.00446 0.00000 0.07497 0.07651 0.86012 D53 2.94800 0.00390 0.00000 0.07462 0.07462 3.02262 D54 -1.31658 0.00347 0.00000 0.04662 0.04666 -1.26992 D55 -0.03816 0.00138 0.00000 -0.08838 -0.08868 -0.12684 D56 -3.10826 -0.00048 0.00000 -0.00459 -0.00305 -3.11132 D57 -2.98814 -0.00018 0.00000 -0.25634 -0.25803 3.03701 D58 0.22495 -0.00204 0.00000 -0.17254 -0.17241 0.05254 D59 0.63830 -0.00397 0.00000 0.12666 0.12577 0.76407 D60 -2.27892 -0.00660 0.00000 0.19061 0.18931 -2.08961 D61 -2.42063 0.00243 0.00000 -0.16021 -0.15867 -2.57930 D62 -0.43739 0.00313 0.00000 -0.10888 -0.10892 -0.54631 D63 1.54316 0.00358 0.00000 -0.12195 -0.12146 1.42169 D64 0.42728 0.00620 0.00000 -0.24838 -0.24786 0.17942 D65 2.41053 0.00689 0.00000 -0.19705 -0.19811 2.21241 D66 -1.89212 0.00735 0.00000 -0.21012 -0.21065 -2.10277 D67 -0.57545 0.00358 0.00000 -0.09698 -0.09703 -0.67248 D68 2.48694 0.00389 0.00000 -0.15480 -0.15455 2.33239 D69 2.54431 -0.00411 0.00000 0.01370 0.01261 2.55692 D70 0.28476 -0.00177 0.00000 0.02835 0.02875 0.31351 D71 -1.65813 -0.00213 0.00000 0.05600 0.05573 -1.60240 D72 -0.49675 -0.00454 0.00000 0.08801 0.08732 -0.40943 D73 -2.75630 -0.00219 0.00000 0.10266 0.10345 -2.65284 D74 1.58400 -0.00256 0.00000 0.13030 0.13043 1.71443 D75 -0.02944 -0.00111 0.00000 0.01332 0.01359 -0.01585 D76 -2.21206 -0.00151 0.00000 0.01792 0.01744 -2.19462 D77 2.06796 -0.00081 0.00000 0.01985 0.01996 2.08792 D78 2.27330 -0.00037 0.00000 0.04327 0.04393 2.31724 D79 0.09068 -0.00076 0.00000 0.04787 0.04778 0.13846 D80 -1.91248 -0.00007 0.00000 0.04980 0.05030 -1.86219 D81 -2.04410 -0.00097 0.00000 0.02237 0.02254 -2.02156 D82 2.05647 -0.00136 0.00000 0.02697 0.02639 2.08286 D83 0.05330 -0.00067 0.00000 0.02890 0.02890 0.08220 Item Value Threshold Converged? Maximum Force 0.011509 0.000450 NO RMS Force 0.003192 0.000300 NO Maximum Displacement 0.707271 0.001800 NO RMS Displacement 0.105431 0.001200 NO Predicted change in Energy=-1.600534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147724 0.638073 1.236210 2 6 0 1.499963 1.297725 -0.130939 3 6 0 1.444612 -1.303941 -0.235206 4 6 0 1.668475 -0.776607 1.216869 5 1 0 1.497940 1.211018 2.122353 6 1 0 0.026836 0.588535 1.284232 7 1 0 2.775511 -0.618905 1.398823 8 1 0 1.391248 -1.449034 2.052421 9 6 0 2.681824 0.642240 -0.831690 10 6 0 2.640764 -0.708234 -0.986238 11 1 0 1.286292 -2.403598 -0.212306 12 1 0 1.626536 2.398207 -0.027957 13 1 0 3.486724 1.292292 -1.188714 14 1 0 3.402472 -1.343943 -1.435864 15 6 0 -1.070614 1.217001 -0.613793 16 8 0 -1.878069 0.167208 -1.135275 17 6 0 -1.127790 -1.003127 -0.854817 18 6 0 0.326194 -0.670198 -1.079231 19 6 0 0.338338 0.890983 -1.050334 20 1 0 0.558982 -0.936168 -2.154988 21 1 0 0.484266 1.230980 -2.109275 22 8 0 -1.591920 1.883513 0.260817 23 8 0 -1.740830 -1.936241 -0.370731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558303 0.000000 3 C 2.454511 2.604342 0.000000 4 C 1.507606 2.479483 1.560999 0.000000 5 H 1.111831 2.254961 3.447600 2.190808 0.000000 6 H 1.123009 2.162351 2.810738 2.136148 1.803907 7 H 2.063038 2.764175 2.215991 1.132919 2.346125 8 H 2.254223 3.510494 2.292845 1.107772 2.663109 9 C 2.574818 1.522337 2.382038 2.690092 3.232872 10 C 2.996829 2.461064 1.532871 2.409087 3.827913 11 H 3.371819 3.708378 1.111232 2.199023 4.308234 12 H 2.219336 1.112514 3.712404 3.410395 2.459632 13 H 3.432081 2.250808 3.437997 3.656940 3.863294 14 H 4.018987 3.507247 2.297040 3.219566 4.776607 15 C 2.945961 2.616778 3.581179 3.850766 3.752866 16 O 3.873122 3.701061 3.743610 4.359052 4.806154 17 C 3.499127 3.566932 2.663017 3.487447 4.545375 18 C 2.783478 2.479861 1.537813 2.661788 3.893855 19 C 2.438719 1.536261 2.589588 3.112930 3.393088 20 H 3.784847 3.157925 2.145963 3.553287 4.877263 21 H 3.461789 2.224839 3.295486 4.061526 4.351392 22 O 3.163567 3.171176 4.430172 4.315142 3.669442 23 O 4.189641 4.584624 3.250418 3.935554 5.158522 6 7 8 9 10 6 H 0.000000 7 H 3.004373 0.000000 8 H 2.569713 1.741404 0.000000 9 C 3.395434 2.564069 3.789077 0.000000 10 C 3.697197 2.390534 3.368015 1.359908 0.000000 11 H 3.574733 2.828186 2.459918 3.407092 2.303871 12 H 2.748780 3.529704 4.380022 2.200691 3.405428 13 H 4.310634 3.294518 4.734010 1.094486 2.181456 14 H 4.746400 2.992358 4.027927 2.197563 1.089260 15 C 2.280759 4.713157 4.503022 3.802450 4.197568 16 O 3.108085 5.356811 4.843767 4.594610 4.605265 17 C 2.905525 4.523524 3.872521 4.149810 3.782358 18 C 2.694435 3.484614 3.398260 2.707908 2.316750 19 C 2.374596 3.770669 4.026337 2.366772 2.804064 20 H 3.799490 4.200383 4.319489 2.957861 2.398279 21 H 3.483944 4.580243 5.032376 2.609234 3.110024 22 O 2.311864 5.160581 4.818195 4.582491 5.117413 23 O 3.498291 5.026334 3.989857 5.140128 4.591865 11 12 13 14 15 11 H 0.000000 12 H 4.817373 0.000000 13 H 4.410768 2.455749 0.000000 14 H 2.664241 4.374910 2.649135 0.000000 15 C 4.338772 3.002177 4.594076 5.219457 0.000000 16 O 4.180203 4.299508 5.481758 5.500731 1.423374 17 C 2.863902 4.454108 5.164705 4.580070 2.233905 18 C 2.162874 3.494450 3.721869 3.169323 2.393580 19 C 3.529189 2.230793 3.176875 3.812145 1.510629 20 H 2.540934 4.096582 3.804128 2.961225 3.109180 21 H 4.177547 2.645579 3.141010 3.949638 2.157386 22 O 5.185294 3.272118 5.314443 6.183781 1.216939 23 O 3.067082 5.499463 6.198375 5.285724 3.232833 16 17 18 19 20 16 O 0.000000 17 C 1.418189 0.000000 18 C 2.358636 1.508400 0.000000 19 C 2.333136 2.403208 1.561496 0.000000 20 H 2.862948 2.130757 1.132335 2.146491 0.000000 21 H 2.767835 3.027148 2.168054 1.121717 2.168917 22 O 2.230842 3.129337 3.463572 2.535769 4.291048 23 O 2.242289 1.216906 2.525356 3.574632 3.077800 21 22 23 21 H 0.000000 22 O 3.217714 0.000000 23 O 4.243216 3.874474 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957425 -0.863157 1.338270 2 6 0 -1.121982 -1.311641 -0.145001 3 6 0 -1.155806 1.275659 0.150525 4 6 0 -1.526846 0.526655 1.468872 5 1 0 -1.386098 -1.572717 2.079169 6 1 0 0.147445 -0.798602 1.528650 7 1 0 -2.640592 0.320139 1.489558 8 1 0 -1.375238 1.068031 2.423382 9 6 0 -2.238595 -0.580522 -0.877224 10 6 0 -2.232206 0.778203 -0.820864 11 1 0 -1.044011 2.361707 0.357495 12 1 0 -1.216920 -2.417225 -0.224735 13 1 0 -2.970546 -1.184269 -1.422784 14 1 0 -2.960366 1.459763 -1.258752 15 6 0 1.482284 -1.104820 -0.295164 16 8 0 2.303710 0.029072 -0.551174 17 6 0 1.481018 1.126653 -0.190959 18 6 0 0.077139 0.802451 -0.637376 19 6 0 0.122273 -0.744495 -0.845196 20 1 0 -0.038756 1.225972 -1.681110 21 1 0 0.114123 -0.920398 -1.953005 22 8 0 1.923501 -1.887148 0.525952 23 8 0 1.996768 1.986537 0.498577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3706998 0.8425246 0.6913461 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 475.0166682272 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999349 -0.020201 0.003737 0.029659 Ang= -4.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.952292893584E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9980 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 -0.005111029 0.002746448 -0.007350239 2 6 -0.002082302 -0.012877853 -0.001620426 3 6 0.006586205 0.010277482 0.000857750 4 6 0.011773090 0.007543776 -0.015006425 5 1 0.004511961 0.002386915 -0.002357029 6 1 -0.000304126 0.002597488 0.010243901 7 1 0.002824327 -0.010826455 -0.003531586 8 1 -0.015778060 -0.000995070 -0.004357209 9 6 0.003386992 -0.008994368 0.005163636 10 6 0.003673571 0.013098769 0.025363218 11 1 0.007979824 -0.001890422 -0.004122330 12 1 -0.001039532 0.000215153 -0.000639034 13 1 -0.000755842 -0.000749675 -0.001278800 14 1 -0.001769238 0.000363068 -0.002714837 15 6 0.002778856 -0.017180861 0.004074551 16 8 -0.007857780 -0.004647263 0.015502382 17 6 0.002489065 0.006425057 0.008869452 18 6 -0.010638437 -0.005981615 -0.007152813 19 6 0.003993882 0.006473619 -0.001056189 20 1 -0.003254254 -0.007122999 0.000685495 21 1 0.001261326 0.007688384 0.002464740 22 8 -0.002436263 0.015529728 -0.011949641 23 8 -0.000232233 -0.004079303 -0.010088567 ------------------------------------------------------------------- Cartesian Forces: Max 0.025363218 RMS 0.007701732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018048123 RMS 0.003977162 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 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 --- 0.00340 0.00691 0.00937 0.01090 0.01366 Eigenvalues --- 0.01511 0.01650 0.02407 0.02444 0.02676 Eigenvalues --- 0.03206 0.03381 0.03669 0.03825 0.03879 Eigenvalues --- 0.04195 0.04498 0.04599 0.04839 0.04995 Eigenvalues --- 0.05152 0.05427 0.05965 0.06472 0.07001 Eigenvalues --- 0.07641 0.08328 0.09027 0.09187 0.10311 Eigenvalues --- 0.10373 0.10800 0.12064 0.13272 0.14556 Eigenvalues --- 0.16596 0.17389 0.21927 0.24815 0.26459 Eigenvalues --- 0.27571 0.29554 0.30761 0.31652 0.32312 Eigenvalues --- 0.33597 0.34653 0.37629 0.37747 0.38002 Eigenvalues --- 0.38204 0.39507 0.39933 0.40507 0.41187 Eigenvalues --- 0.41644 0.41780 0.42707 0.47996 0.60524 Eigenvalues --- 0.76875 1.33966 1.35115 Eigenvectors required to have negative eigenvalues: D15 D13 D38 D35 D39 1 0.22295 0.22026 -0.21995 -0.21561 -0.21399 D36 D11 D7 D14 D32 1 -0.20964 0.20081 -0.17563 0.16901 -0.16866 RFO step: Lambda0=2.756524700D-02 Lambda=-1.91520892D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09561163 RMS(Int)= 0.01323547 Iteration 2 RMS(Cart)= 0.01138038 RMS(Int)= 0.00179011 Iteration 3 RMS(Cart)= 0.00021204 RMS(Int)= 0.00177532 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00177532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94477 -0.00782 0.00000 0.00938 0.00959 2.95436 R2 2.84896 0.00155 0.00000 0.00157 0.00258 2.85155 R3 2.10106 0.00077 0.00000 -0.00356 -0.00356 2.09749 R4 2.12218 0.00063 0.00000 0.00840 0.00840 2.13058 R5 2.87680 -0.00135 0.00000 0.01093 0.01066 2.88746 R6 2.10235 0.00004 0.00000 -0.00114 -0.00114 2.10121 R7 2.90311 0.00230 0.00000 -0.01284 -0.01257 2.89054 R8 2.94986 -0.01805 0.00000 0.00770 0.00735 2.95721 R9 2.89671 -0.00745 0.00000 -0.00595 -0.00591 2.89080 R10 2.09992 0.00065 0.00000 -0.00282 -0.00282 2.09711 R11 2.90605 0.00321 0.00000 0.03589 0.03546 2.94151 R12 2.14091 0.00069 0.00000 0.00809 0.00809 2.14899 R13 2.09339 0.00127 0.00000 -0.00245 -0.00245 2.09094 R14 2.56985 -0.01156 0.00000 -0.00555 -0.00575 2.56411 R15 2.06828 -0.00058 0.00000 0.00039 0.00039 2.06867 R16 2.05840 -0.00033 0.00000 -0.00153 -0.00153 2.05687 R17 2.68979 0.00414 0.00000 0.00078 0.00134 2.69113 R18 2.85468 0.00246 0.00000 0.00116 0.00154 2.85621 R19 2.29968 0.00096 0.00000 0.00101 0.00101 2.30069 R20 2.67999 0.00151 0.00000 -0.01181 -0.01161 2.66838 R21 2.85046 0.00096 0.00000 -0.01080 -0.01137 2.83909 R22 2.29962 -0.00077 0.00000 0.00141 0.00141 2.30103 R23 2.95080 0.00226 0.00000 0.00620 0.00541 2.95621 R24 2.13980 0.00035 0.00000 0.00211 0.00211 2.14191 R25 2.11974 0.00017 0.00000 -0.00230 -0.00230 2.11744 A1 1.88377 -0.00544 0.00000 -0.05066 -0.05797 1.82580 A2 1.99314 -0.00161 0.00000 0.01618 0.02087 2.01402 A3 1.85647 0.00594 0.00000 0.03671 0.03454 1.89100 A4 1.96598 0.00459 0.00000 0.05675 0.06016 2.02614 A5 1.87960 -0.00050 0.00000 -0.04281 -0.04085 1.83875 A6 1.87868 -0.00275 0.00000 -0.02014 -0.02092 1.85776 A7 1.97911 -0.00472 0.00000 0.02300 0.02121 2.00032 A8 1.94254 0.00047 0.00000 0.00278 0.00626 1.94880 A9 1.81528 -0.00053 0.00000 -0.04673 -0.04950 1.76578 A10 1.96081 -0.00040 0.00000 -0.03009 -0.03108 1.92973 A11 1.76965 0.00640 0.00000 0.01771 0.01971 1.78936 A12 1.98594 -0.00090 0.00000 0.03548 0.03593 2.02187 A13 1.78500 -0.00928 0.00000 -0.05844 -0.05976 1.72524 A14 1.91300 0.00306 0.00000 0.00718 0.01139 1.92439 A15 2.06648 -0.00088 0.00000 0.02411 0.01924 2.08572 A16 2.10116 -0.00023 0.00000 0.06623 0.06590 2.16706 A17 1.70970 0.00959 0.00000 -0.00576 -0.00354 1.70616 A18 1.89179 -0.00216 0.00000 -0.02767 -0.02760 1.86419 A19 1.85396 0.00644 0.00000 -0.03123 -0.03767 1.81629 A20 2.06403 -0.00436 0.00000 0.03739 0.03936 2.10339 A21 1.91405 -0.00934 0.00000 -0.00804 -0.00564 1.90842 A22 2.04956 -0.00396 0.00000 0.01593 0.01999 2.06955 A23 1.78022 0.00546 0.00000 -0.01244 -0.01523 1.76499 A24 2.04481 0.00058 0.00000 0.01854 0.01747 2.06228 A25 2.05483 0.00045 0.00000 -0.01172 -0.01127 2.04357 A26 2.18334 -0.00104 0.00000 -0.00720 -0.00671 2.17662 A27 1.93243 0.00332 0.00000 -0.02172 -0.02312 1.90931 A28 2.11895 -0.00122 0.00000 0.01627 0.01709 2.13604 A29 2.22102 -0.00142 0.00000 0.00662 0.00696 2.22798 A30 1.83802 0.00140 0.00000 0.00914 0.00776 1.84578 A31 2.00893 -0.00080 0.00000 -0.00574 -0.00542 2.00350 A32 2.38246 0.00039 0.00000 0.00255 0.00327 2.38573 A33 1.80912 0.00190 0.00000 0.03307 0.03012 1.83923 A34 1.87380 0.00006 0.00000 0.02535 0.02079 1.89459 A35 2.03190 0.00050 0.00000 0.00633 0.00528 2.03718 A36 2.36602 -0.00025 0.00000 -0.01417 -0.01527 2.35075 A37 2.12754 0.00122 0.00000 -0.00061 0.00098 2.12852 A38 1.97818 -0.00341 0.00000 0.01723 0.01550 1.99369 A39 1.84950 0.00010 0.00000 -0.04483 -0.04458 1.80492 A40 1.79817 0.00209 0.00000 0.01230 0.01051 1.80868 A41 1.86258 -0.00078 0.00000 0.01460 0.01405 1.87663 A42 1.82432 0.00084 0.00000 0.00292 0.00460 1.82892 A43 2.06594 0.00218 0.00000 -0.00448 -0.00371 2.06223 A44 1.85632 -0.00009 0.00000 -0.02825 -0.02934 1.82699 A45 1.96747 0.00006 0.00000 0.04206 0.04242 2.00989 A46 1.78633 -0.00018 0.00000 -0.00508 -0.00710 1.77923 A47 1.90575 -0.00159 0.00000 -0.01645 -0.01696 1.88879 A48 1.86146 -0.00060 0.00000 0.00801 0.00990 1.87135 A49 3.76801 -0.00290 0.00000 -0.03927 -0.04331 3.72470 A50 1.90769 0.00593 0.00000 -0.02555 -0.02612 1.88157 D1 -0.41137 -0.00585 0.00000 0.16001 0.15857 -0.25280 D2 -2.64240 -0.00178 0.00000 0.17978 0.17829 -2.46412 D3 1.49548 -0.00063 0.00000 0.16473 0.16259 1.65807 D4 1.78929 -0.00528 0.00000 0.20636 0.20617 1.99546 D5 -0.44174 -0.00122 0.00000 0.22612 0.22589 -0.21585 D6 -2.58704 -0.00006 0.00000 0.21107 0.21019 -2.37685 D7 -2.42442 -0.00562 0.00000 0.21542 0.21675 -2.20768 D8 1.62773 -0.00156 0.00000 0.23518 0.23646 1.86420 D9 -0.51757 -0.00041 0.00000 0.22013 0.22077 -0.29680 D10 -0.65096 -0.00052 0.00000 -0.18527 -0.18174 -0.83270 D11 -2.99875 0.00271 0.00000 -0.21125 -0.20865 3.07579 D12 -2.86751 0.00243 0.00000 -0.20834 -0.20614 -3.07365 D13 1.06789 0.00566 0.00000 -0.23432 -0.23305 0.83484 D14 1.34682 0.00344 0.00000 -0.18922 -0.18749 1.15933 D15 -1.00096 0.00666 0.00000 -0.21520 -0.21440 -1.21536 D16 0.89822 0.00264 0.00000 -0.06660 -0.06990 0.82832 D17 -2.26395 0.00196 0.00000 -0.08601 -0.08793 -2.35188 D18 3.11973 -0.00105 0.00000 -0.06909 -0.07032 3.04942 D19 -0.04243 -0.00172 0.00000 -0.08850 -0.08835 -0.13078 D20 -1.03679 0.00159 0.00000 -0.03098 -0.03145 -1.06824 D21 2.08422 0.00092 0.00000 -0.05039 -0.04948 2.03475 D22 0.96231 -0.00063 0.00000 -0.07907 -0.07750 0.88481 D23 -1.03295 -0.00157 0.00000 -0.04959 -0.04589 -1.07884 D24 -3.06691 -0.00082 0.00000 -0.06451 -0.06201 -3.12892 D25 3.01983 -0.00348 0.00000 -0.06389 -0.06506 2.95477 D26 1.02457 -0.00442 0.00000 -0.03442 -0.03345 0.99112 D27 -1.00939 -0.00367 0.00000 -0.04934 -0.04957 -1.05896 D28 -1.15426 -0.00035 0.00000 -0.07115 -0.07117 -1.22544 D29 3.13366 -0.00129 0.00000 -0.04167 -0.03956 3.09410 D30 1.09970 -0.00054 0.00000 -0.05659 -0.05568 1.04402 D31 1.41214 0.00355 0.00000 0.15419 0.15371 1.56585 D32 -0.49555 -0.00238 0.00000 0.17974 0.17983 -0.31572 D33 -2.51555 0.00009 0.00000 0.19162 0.19106 -2.32449 D34 -2.62251 -0.00086 0.00000 0.20098 0.20114 -2.42137 D35 1.75299 -0.00679 0.00000 0.22653 0.22726 1.98025 D36 -0.26702 -0.00433 0.00000 0.23841 0.23849 -0.02853 D37 -0.44111 -0.00181 0.00000 0.18845 0.18862 -0.25249 D38 -2.34880 -0.00774 0.00000 0.21400 0.21474 -2.13406 D39 1.91438 -0.00527 0.00000 0.22588 0.22597 2.14036 D40 -0.96458 -0.00436 0.00000 -0.03007 -0.02592 -0.99050 D41 2.03057 0.00010 0.00000 -0.02192 -0.01927 2.01129 D42 -3.08888 -0.00060 0.00000 -0.03231 -0.03006 -3.11894 D43 -0.09373 0.00386 0.00000 -0.02416 -0.02342 -0.11714 D44 1.15530 -0.00479 0.00000 -0.02370 -0.02322 1.13208 D45 -2.13274 -0.00032 0.00000 -0.01555 -0.01657 -2.14931 D46 -1.33160 0.00048 0.00000 -0.14338 -0.14435 -1.47595 D47 0.83090 0.00124 0.00000 -0.10751 -0.11082 0.72008 D48 2.82155 0.00058 0.00000 -0.12220 -0.12447 2.69707 D49 3.05548 0.00583 0.00000 -0.07860 -0.07736 2.97812 D50 -1.06521 0.00658 0.00000 -0.04273 -0.04382 -1.10903 D51 0.92544 0.00593 0.00000 -0.05742 -0.05748 0.86796 D52 0.86012 0.00209 0.00000 -0.13921 -0.13846 0.72167 D53 3.02262 0.00284 0.00000 -0.10333 -0.10492 2.91770 D54 -1.26992 0.00218 0.00000 -0.11802 -0.11858 -1.38849 D55 -0.12684 0.00343 0.00000 0.02235 0.02264 -0.10419 D56 -3.11132 -0.00141 0.00000 0.01282 0.01471 -3.09661 D57 3.03701 0.00414 0.00000 0.04338 0.04220 3.07921 D58 0.05254 -0.00071 0.00000 0.03385 0.03426 0.08680 D59 0.76407 -0.00597 0.00000 -0.06783 -0.06712 0.69695 D60 -2.08961 -0.00864 0.00000 -0.08380 -0.08277 -2.17238 D61 -2.57930 0.00497 0.00000 0.02857 0.03025 -2.54905 D62 -0.54631 0.00584 0.00000 -0.01259 -0.01281 -0.55912 D63 1.42169 0.00448 0.00000 -0.01226 -0.01134 1.41035 D64 0.17942 0.00828 0.00000 0.04812 0.04922 0.22864 D65 2.21241 0.00916 0.00000 0.00696 0.00616 2.21858 D66 -2.10277 0.00779 0.00000 0.00729 0.00763 -2.09514 D67 -0.67248 0.00446 0.00000 0.12861 0.12837 -0.54411 D68 2.33239 0.00626 0.00000 0.23079 0.23176 2.56415 D69 2.55692 -0.00252 0.00000 -0.09923 -0.10143 2.45549 D70 0.31351 -0.00070 0.00000 -0.13526 -0.13504 0.17847 D71 -1.60240 -0.00219 0.00000 -0.14859 -0.14965 -1.75204 D72 -0.40943 -0.00492 0.00000 -0.23385 -0.23479 -0.64422 D73 -2.65284 -0.00310 0.00000 -0.26987 -0.26840 -2.92124 D74 1.71443 -0.00459 0.00000 -0.28321 -0.28300 1.43143 D75 -0.01585 -0.00120 0.00000 0.04524 0.04512 0.02927 D76 -2.19462 -0.00356 0.00000 0.06627 0.06592 -2.12870 D77 2.08792 -0.00149 0.00000 0.08368 0.08411 2.17203 D78 2.31724 -0.00038 0.00000 0.06711 0.06713 2.38437 D79 0.13846 -0.00274 0.00000 0.08814 0.08793 0.22640 D80 -1.86219 -0.00067 0.00000 0.10555 0.10612 -1.75607 D81 -2.02156 -0.00016 0.00000 0.08860 0.08815 -1.93341 D82 2.08286 -0.00252 0.00000 0.10962 0.10895 2.19180 D83 0.08220 -0.00045 0.00000 0.12703 0.12714 0.20934 Item Value Threshold Converged? Maximum Force 0.018048 0.000450 NO RMS Force 0.003977 0.000300 NO Maximum Displacement 0.560836 0.001800 NO RMS Displacement 0.102523 0.001200 NO Predicted change in Energy= 1.524484D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083779 0.633150 1.218111 2 6 0 1.520831 1.280563 -0.136140 3 6 0 1.420336 -1.308696 -0.192428 4 6 0 1.744532 -0.723459 1.222235 5 1 0 1.248334 1.258979 2.119909 6 1 0 -0.023446 0.425744 1.171312 7 1 0 2.844735 -0.439642 1.269380 8 1 0 1.657558 -1.388079 2.102580 9 6 0 2.684609 0.576107 -0.831893 10 6 0 2.635824 -0.774529 -0.952275 11 1 0 1.158572 -2.384164 -0.112606 12 1 0 1.733077 2.366093 -0.022437 13 1 0 3.483455 1.209091 -1.231299 14 1 0 3.390319 -1.431565 -1.380952 15 6 0 -1.057356 1.240600 -0.532964 16 8 0 -1.893844 0.202546 -1.033710 17 6 0 -1.136963 -0.982672 -0.906173 18 6 0 0.317368 -0.640422 -1.064096 19 6 0 0.333611 0.923526 -1.032095 20 1 0 0.618718 -0.911305 -2.122642 21 1 0 0.414145 1.276204 -2.092592 22 8 0 -1.547447 1.903865 0.362654 23 8 0 -1.755266 -2.004152 -0.667513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563380 0.000000 3 C 2.423563 2.591820 0.000000 4 C 1.508973 2.431323 1.564889 0.000000 5 H 1.109946 2.272548 3.459688 2.232060 0.000000 6 H 1.127455 2.196574 2.636774 2.109267 1.792078 7 H 2.062638 2.585984 2.218344 1.137199 2.481372 8 H 2.279666 3.486003 2.308601 1.106477 2.678560 9 C 2.601621 1.527976 2.357919 2.606159 3.352959 10 C 3.016783 2.476427 1.529743 2.350639 3.936826 11 H 3.298573 3.682664 1.109741 2.209772 4.273719 12 H 2.227922 1.111913 3.691988 3.330866 2.459740 13 H 3.477034 2.248638 3.416864 3.574694 4.028504 14 H 4.042067 3.521389 2.304023 3.160160 4.907459 15 C 2.831911 2.608854 3.571251 3.845625 3.514866 16 O 3.757973 3.691580 3.738368 4.380018 4.575440 17 C 3.472054 3.574780 2.674977 3.591702 4.457781 18 C 2.723571 2.449410 1.556578 2.696480 3.822605 19 C 2.389665 1.529609 2.620844 3.128140 3.299148 20 H 3.709752 3.092618 2.127496 3.534254 4.806848 21 H 3.438413 2.247772 3.362254 4.093491 4.294338 22 O 3.044647 3.170431 4.408673 4.298702 3.364553 23 O 4.309422 4.669532 3.285394 4.178506 5.238259 6 7 8 9 10 6 H 0.000000 7 H 2.997495 0.000000 8 H 2.642535 1.732958 0.000000 9 C 3.371795 2.339388 3.677499 0.000000 10 C 3.608600 2.256445 3.265821 1.356867 0.000000 11 H 3.307748 2.921335 2.479561 3.407252 2.340565 12 H 2.876693 3.282791 4.314534 2.182815 3.397507 13 H 4.322560 3.062626 4.603688 1.094691 2.175105 14 H 4.649456 2.881984 3.890932 2.197780 1.088450 15 C 2.153489 4.614973 4.607256 3.812246 4.228019 16 O 2.900056 5.307614 4.997886 4.598099 4.634566 17 C 2.745815 4.569664 4.126294 4.127920 3.778805 18 C 2.499983 3.445723 3.518940 2.671646 2.325022 19 C 2.286980 3.668890 4.113702 2.384947 2.861808 20 H 3.612507 4.084536 4.377100 2.854178 2.336061 21 H 3.401152 4.489405 5.122885 2.689704 3.231360 22 O 2.271860 5.060182 4.912871 4.593494 5.138345 23 O 3.504978 5.230608 4.438506 5.137826 4.568888 11 12 13 14 15 11 H 0.000000 12 H 4.785721 0.000000 13 H 4.423577 2.421533 0.000000 14 H 2.738037 4.360529 2.646532 0.000000 15 C 4.269187 3.051867 4.594304 5.257506 0.000000 16 O 4.105697 4.342599 5.474260 5.541956 1.424084 17 C 2.804178 4.498038 5.124235 4.574189 2.255783 18 C 2.157220 3.482588 3.670526 3.188940 2.389604 19 C 3.530841 2.249203 3.169029 3.874483 1.511442 20 H 2.549707 4.048950 3.673865 2.915913 3.157055 21 H 4.227625 2.685700 3.188572 4.086081 2.144533 22 O 5.092702 3.335234 5.322910 6.208606 1.217474 23 O 2.990449 5.628828 6.171465 5.226271 3.321686 16 17 18 19 20 16 O 0.000000 17 C 1.412046 0.000000 18 C 2.366638 1.502382 0.000000 19 C 2.341233 2.410816 1.564359 0.000000 20 H 2.956249 2.137126 1.133450 2.153412 0.000000 21 H 2.756952 2.985974 2.177297 1.120501 2.197259 22 O 2.228074 3.179704 3.462159 2.538655 4.335223 23 O 2.241165 1.217653 2.512539 3.614917 2.991240 21 22 23 21 H 0.000000 22 O 3.204690 0.000000 23 O 4.183053 4.046855 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906241 -0.970233 1.237045 2 6 0 -1.140386 -1.275149 -0.278329 3 6 0 -1.137888 1.251846 0.297706 4 6 0 -1.616209 0.339694 1.475868 5 1 0 -1.159245 -1.796622 1.933500 6 1 0 0.188639 -0.748447 1.389369 7 1 0 -2.701097 0.043734 1.306613 8 1 0 -1.669180 0.772808 2.492676 9 6 0 -2.233231 -0.433275 -0.935328 10 6 0 -2.223911 0.906827 -0.722896 11 1 0 -0.931986 2.278370 0.665644 12 1 0 -1.321519 -2.357747 -0.455878 13 1 0 -2.948399 -0.957737 -1.577061 14 1 0 -2.943346 1.641614 -1.079582 15 6 0 1.463648 -1.119081 -0.306065 16 8 0 2.314731 0.016094 -0.428745 17 6 0 1.500646 1.129109 -0.124871 18 6 0 0.093353 0.823007 -0.552632 19 6 0 0.136157 -0.702481 -0.896546 20 1 0 -0.081048 1.338926 -1.546675 21 1 0 0.205948 -0.789343 -2.011493 22 8 0 1.861695 -1.974852 0.462998 23 8 0 2.041775 2.067865 0.430644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3610157 0.8495237 0.6803854 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 475.2294801746 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999456 -0.032621 0.003119 0.003640 Ang= -3.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.793785859644E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9983 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 0.002353064 -0.004813914 -0.000947311 2 6 -0.004480823 -0.005873520 -0.000978292 3 6 0.003770174 0.010785752 0.000020893 4 6 0.005932641 0.009274622 -0.005800184 5 1 0.007972386 0.001211516 -0.002323146 6 1 0.001094547 0.003601388 0.013101460 7 1 0.002725893 -0.011746432 0.002874375 8 1 -0.018519917 -0.002636398 -0.002774729 9 6 0.002709281 0.000116671 0.000393848 10 6 0.001434936 0.008297751 0.014721662 11 1 0.011060131 -0.003145090 -0.005076579 12 1 -0.003513469 0.000923793 -0.000937450 13 1 -0.000159104 -0.000433040 -0.000138284 14 1 -0.001775311 -0.000006727 -0.003019808 15 6 -0.000449230 -0.016776475 0.002788287 16 8 -0.004301887 -0.004861868 0.014668489 17 6 -0.000220658 0.004167272 0.003752020 18 6 -0.000621339 -0.006686984 -0.007020348 19 6 0.001675831 0.002262007 -0.007265461 20 1 -0.006794072 -0.005873467 -0.000613564 21 1 0.004072195 0.007145393 0.002588164 22 8 -0.003375098 0.015458737 -0.012578669 23 8 -0.000590171 -0.000390985 -0.005435374 ------------------------------------------------------------------- Cartesian Forces: Max 0.018519917 RMS 0.006533237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009232344 RMS 0.003305009 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00517 0.00645 0.00938 0.01084 0.01360 Eigenvalues --- 0.01477 0.01651 0.02402 0.02446 0.02674 Eigenvalues --- 0.03221 0.03422 0.03666 0.03805 0.03883 Eigenvalues --- 0.04170 0.04455 0.04586 0.04840 0.04991 Eigenvalues --- 0.05117 0.05378 0.05906 0.06453 0.06947 Eigenvalues --- 0.07597 0.08308 0.09007 0.09198 0.10276 Eigenvalues --- 0.10374 0.10786 0.11905 0.13328 0.14422 Eigenvalues --- 0.16719 0.17371 0.21957 0.24770 0.26274 Eigenvalues --- 0.27854 0.29575 0.30841 0.31933 0.32310 Eigenvalues --- 0.33321 0.34556 0.37607 0.37732 0.37974 Eigenvalues --- 0.38127 0.39594 0.39974 0.40488 0.41405 Eigenvalues --- 0.41746 0.42043 0.42707 0.47982 0.60529 Eigenvalues --- 0.76666 1.34008 1.35114 Eigenvectors required to have negative eigenvalues: D13 D5 D4 D15 D8 1 0.23718 -0.21475 -0.20913 0.20283 -0.19979 D7 D39 D38 D11 D12 1 -0.19417 -0.18688 -0.18370 0.18252 0.17906 RFO step: Lambda0=1.581061970D-02 Lambda=-3.03025821D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.976 Iteration 1 RMS(Cart)= 0.08583554 RMS(Int)= 0.04074554 Iteration 2 RMS(Cart)= 0.02909649 RMS(Int)= 0.00705798 Iteration 3 RMS(Cart)= 0.00526109 RMS(Int)= 0.00248935 Iteration 4 RMS(Cart)= 0.00008968 RMS(Int)= 0.00248742 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00248742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95436 0.00389 0.00000 0.03516 0.03526 2.98962 R2 2.85155 -0.00210 0.00000 -0.02054 -0.02190 2.82965 R3 2.09749 -0.00002 0.00000 -0.00574 -0.00574 2.09175 R4 2.13058 -0.00228 0.00000 0.00516 0.00516 2.13575 R5 2.88746 -0.00080 0.00000 0.01656 0.01654 2.90399 R6 2.10121 0.00014 0.00000 -0.00373 -0.00373 2.09748 R7 2.89054 0.00681 0.00000 0.02484 0.02445 2.91500 R8 2.95721 -0.00496 0.00000 -0.04719 -0.04822 2.90899 R9 2.89080 -0.00370 0.00000 -0.01249 -0.01033 2.88046 R10 2.09711 0.00007 0.00000 0.00172 0.00172 2.09882 R11 2.94151 0.00302 0.00000 0.02583 0.02540 2.96690 R12 2.14899 -0.00018 0.00000 0.00463 0.00463 2.15362 R13 2.09094 0.00083 0.00000 0.00137 0.00137 2.09230 R14 2.56411 -0.00462 0.00000 -0.01140 -0.00883 2.55528 R15 2.06867 -0.00032 0.00000 -0.00068 -0.00068 2.06799 R16 2.05687 -0.00004 0.00000 -0.00075 -0.00075 2.05612 R17 2.69113 0.00075 0.00000 -0.02589 -0.02576 2.66537 R18 2.85621 0.00380 0.00000 -0.00053 -0.00160 2.85461 R19 2.30069 0.00053 0.00000 0.00220 0.00220 2.30290 R20 2.66838 -0.00021 0.00000 -0.02721 -0.02621 2.64217 R21 2.83909 0.00301 0.00000 0.00393 0.00463 2.84372 R22 2.30103 -0.00044 0.00000 0.00306 0.00306 2.30410 R23 2.95621 0.00329 0.00000 0.02082 0.01889 2.97510 R24 2.14191 0.00017 0.00000 -0.00470 -0.00470 2.13721 R25 2.11744 0.00009 0.00000 -0.00381 -0.00381 2.11363 A1 1.82580 -0.00050 0.00000 -0.01062 -0.01218 1.81363 A2 2.01402 -0.00079 0.00000 0.01968 0.01709 2.03110 A3 1.89100 0.00403 0.00000 0.02730 0.02609 1.91710 A4 2.02614 0.00254 0.00000 0.08987 0.08956 2.11570 A5 1.83875 -0.00313 0.00000 -0.07848 -0.07794 1.76081 A6 1.85776 -0.00210 0.00000 -0.05779 -0.05563 1.80213 A7 2.00032 -0.00401 0.00000 0.00375 0.00390 2.00422 A8 1.94880 -0.00014 0.00000 -0.01158 -0.01523 1.93357 A9 1.76578 0.00482 0.00000 0.03770 0.03758 1.80335 A10 1.92973 0.00016 0.00000 -0.03051 -0.02746 1.90228 A11 1.78936 0.00031 0.00000 -0.05991 -0.06112 1.72824 A12 2.02187 -0.00098 0.00000 0.06658 0.06625 2.08812 A13 1.72524 -0.00315 0.00000 -0.01227 -0.01190 1.71334 A14 1.92439 0.00045 0.00000 0.00767 0.00769 1.93208 A15 2.08572 0.00303 0.00000 0.05660 0.05589 2.14162 A16 2.16706 -0.00079 0.00000 0.01326 0.01329 2.18035 A17 1.70616 0.00235 0.00000 -0.02496 -0.02516 1.68100 A18 1.86419 -0.00142 0.00000 -0.03267 -0.03239 1.83180 A19 1.81629 0.00370 0.00000 -0.03632 -0.03882 1.77746 A20 2.10339 -0.00341 0.00000 0.00960 0.01030 2.11369 A21 1.90842 -0.00300 0.00000 0.01497 0.01596 1.92438 A22 2.06955 -0.00130 0.00000 0.04529 0.04640 2.11595 A23 1.76499 0.00064 0.00000 -0.04914 -0.05000 1.71499 A24 2.06228 0.00006 0.00000 0.00453 0.00160 2.06388 A25 2.04357 0.00034 0.00000 -0.00536 -0.00491 2.03866 A26 2.17662 -0.00038 0.00000 -0.00148 -0.00089 2.17573 A27 1.90931 0.00213 0.00000 -0.01365 -0.01495 1.89436 A28 2.13604 -0.00089 0.00000 0.01394 0.01250 2.14854 A29 2.22798 -0.00076 0.00000 0.01245 0.01105 2.23904 A30 1.84578 0.00165 0.00000 0.07049 0.05351 1.89929 A31 2.00350 -0.00170 0.00000 -0.00020 0.00052 2.00403 A32 2.38573 0.00110 0.00000 -0.01440 -0.01467 2.37106 A33 1.83923 0.00143 0.00000 0.07469 0.06162 1.90085 A34 1.89459 0.00129 0.00000 0.04322 0.03199 1.92659 A35 2.03718 -0.00117 0.00000 -0.01560 -0.01262 2.02456 A36 2.35075 -0.00008 0.00000 -0.02397 -0.02080 2.32995 A37 2.12852 0.00139 0.00000 -0.02734 -0.02213 2.10639 A38 1.99369 -0.00150 0.00000 0.00687 0.00593 1.99961 A39 1.80492 0.00050 0.00000 0.01418 0.01175 1.81667 A40 1.80868 -0.00033 0.00000 0.00570 0.00087 1.80954 A41 1.87663 -0.00154 0.00000 -0.02485 -0.02436 1.85228 A42 1.82892 0.00157 0.00000 0.03250 0.03396 1.86288 A43 2.06223 0.00331 0.00000 0.00342 0.00629 2.06852 A44 1.82699 -0.00113 0.00000 -0.03512 -0.03509 1.79190 A45 2.00989 -0.00074 0.00000 -0.01998 -0.02014 1.98975 A46 1.77923 0.00006 0.00000 0.02362 0.01953 1.79876 A47 1.88879 -0.00235 0.00000 -0.00014 -0.00013 1.88867 A48 1.87135 0.00093 0.00000 0.03716 0.03725 1.90860 A49 3.72470 0.00070 0.00000 -0.02135 -0.02286 3.70184 A50 1.88157 0.00464 0.00000 0.00507 0.00551 1.88708 D1 -0.25280 -0.00738 0.00000 0.09093 0.09115 -0.16165 D2 -2.46412 -0.00412 0.00000 0.13999 0.13823 -2.32589 D3 1.65807 -0.00583 0.00000 0.04372 0.04233 1.70040 D4 1.99546 -0.00501 0.00000 0.21483 0.21585 2.21132 D5 -0.21585 -0.00175 0.00000 0.26389 0.26293 0.04708 D6 -2.37685 -0.00346 0.00000 0.16763 0.16703 -2.20982 D7 -2.20768 -0.00527 0.00000 0.17338 0.17447 -2.03321 D8 1.86420 -0.00202 0.00000 0.22244 0.22154 2.08574 D9 -0.29680 -0.00372 0.00000 0.12618 0.12565 -0.17116 D10 -0.83270 0.00505 0.00000 -0.07444 -0.07379 -0.90649 D11 3.07579 0.00623 0.00000 -0.11207 -0.11087 2.96492 D12 -3.07365 0.00469 0.00000 -0.15648 -0.15865 3.05089 D13 0.83484 0.00587 0.00000 -0.19411 -0.19573 0.63911 D14 1.15933 0.00806 0.00000 -0.08052 -0.07943 1.07990 D15 -1.21536 0.00923 0.00000 -0.11815 -0.11651 -1.33187 D16 0.82832 0.00239 0.00000 -0.09650 -0.09680 0.73152 D17 -2.35188 0.00282 0.00000 -0.15933 -0.15957 -2.51145 D18 3.04942 -0.00095 0.00000 -0.13558 -0.13717 2.91225 D19 -0.13078 -0.00052 0.00000 -0.19841 -0.19993 -0.33072 D20 -1.06824 -0.00185 0.00000 -0.10849 -0.10797 -1.17622 D21 2.03475 -0.00142 0.00000 -0.17132 -0.17074 1.86400 D22 0.88481 0.00278 0.00000 0.06474 0.06180 0.94661 D23 -1.07884 0.00182 0.00000 0.05784 0.05863 -1.02021 D24 -3.12892 0.00183 0.00000 0.04630 0.04642 -3.08250 D25 2.95477 0.00029 0.00000 0.06166 0.05715 3.01192 D26 0.99112 -0.00067 0.00000 0.05476 0.05398 1.04510 D27 -1.05896 -0.00066 0.00000 0.04322 0.04177 -1.01719 D28 -1.22544 0.00017 0.00000 0.01857 0.01365 -1.21179 D29 3.09410 -0.00079 0.00000 0.01168 0.01048 3.10458 D30 1.04402 -0.00078 0.00000 0.00014 -0.00173 1.04229 D31 1.56585 -0.00082 0.00000 0.07853 0.07882 1.64466 D32 -0.31572 -0.00547 0.00000 0.07346 0.07331 -0.24241 D33 -2.32449 -0.00317 0.00000 0.09714 0.09652 -2.22797 D34 -2.42137 -0.00351 0.00000 0.09070 0.09124 -2.33013 D35 1.98025 -0.00816 0.00000 0.08564 0.08573 2.06598 D36 -0.02853 -0.00586 0.00000 0.10932 0.10895 0.08042 D37 -0.25249 -0.00258 0.00000 0.09864 0.10024 -0.15225 D38 -2.13406 -0.00723 0.00000 0.09358 0.09473 -2.03933 D39 2.14036 -0.00493 0.00000 0.11726 0.11794 2.25830 D40 -0.99050 -0.00377 0.00000 -0.06255 -0.06201 -1.05251 D41 2.01129 -0.00050 0.00000 0.02796 0.02805 2.03934 D42 -3.11894 -0.00108 0.00000 -0.06997 -0.06976 3.09449 D43 -0.11714 0.00219 0.00000 0.02055 0.02030 -0.09685 D44 1.13208 -0.00078 0.00000 -0.01326 -0.01328 1.11880 D45 -2.14931 0.00249 0.00000 0.07725 0.07678 -2.07253 D46 -1.47595 0.00134 0.00000 -0.01824 -0.01592 -1.49187 D47 0.72008 0.00059 0.00000 -0.02938 -0.03015 0.68994 D48 2.69707 0.00208 0.00000 0.02070 0.02056 2.71764 D49 2.97812 0.00273 0.00000 -0.00463 -0.00090 2.97722 D50 -1.10903 0.00198 0.00000 -0.01577 -0.01513 -1.12416 D51 0.86796 0.00346 0.00000 0.03431 0.03557 0.90354 D52 0.72167 0.00304 0.00000 0.00676 0.00868 0.73034 D53 2.91770 0.00229 0.00000 -0.00438 -0.00555 2.91215 D54 -1.38849 0.00378 0.00000 0.04570 0.04515 -1.34334 D55 -0.10419 0.00278 0.00000 0.06098 0.06013 -0.04406 D56 -3.09661 -0.00071 0.00000 -0.03558 -0.03595 -3.13256 D57 3.07921 0.00230 0.00000 0.12911 0.12835 -3.07562 D58 0.08680 -0.00120 0.00000 0.03255 0.03227 0.11906 D59 0.69695 -0.00505 0.00000 -0.27685 -0.27920 0.41774 D60 -2.17238 -0.00818 0.00000 -0.42658 -0.43212 -2.60450 D61 -2.54905 0.00505 0.00000 0.22819 0.23002 -2.31904 D62 -0.55912 0.00525 0.00000 0.20275 0.20313 -0.35599 D63 1.41035 0.00545 0.00000 0.25468 0.25394 1.66428 D64 0.22864 0.00858 0.00000 0.43822 0.43813 0.66678 D65 2.21858 0.00878 0.00000 0.41278 0.41125 2.62983 D66 -2.09514 0.00898 0.00000 0.46471 0.46205 -1.63308 D67 -0.54411 0.00283 0.00000 0.24390 0.24451 -0.29960 D68 2.56415 0.00393 0.00000 0.33547 0.33775 2.90190 D69 2.45549 -0.00111 0.00000 -0.12140 -0.12166 2.33382 D70 0.17847 0.00022 0.00000 -0.11397 -0.11262 0.06585 D71 -1.75204 -0.00081 0.00000 -0.14325 -0.14149 -1.89353 D72 -0.64422 -0.00248 0.00000 -0.23714 -0.23780 -0.88202 D73 -2.92124 -0.00115 0.00000 -0.22971 -0.22876 3.13319 D74 1.43143 -0.00218 0.00000 -0.25900 -0.25762 1.17381 D75 0.02927 -0.00051 0.00000 -0.03010 -0.03115 -0.00187 D76 -2.12870 -0.00375 0.00000 -0.02964 -0.03172 -2.16041 D77 2.17203 -0.00151 0.00000 -0.05325 -0.05521 2.11681 D78 2.38437 -0.00010 0.00000 -0.05664 -0.05558 2.32878 D79 0.22640 -0.00334 0.00000 -0.05617 -0.05615 0.17024 D80 -1.75607 -0.00110 0.00000 -0.07979 -0.07965 -1.83571 D81 -1.93341 -0.00134 0.00000 -0.06964 -0.06934 -2.00275 D82 2.19180 -0.00458 0.00000 -0.06918 -0.06991 2.12190 D83 0.20934 -0.00234 0.00000 -0.09279 -0.09341 0.11594 Item Value Threshold Converged? Maximum Force 0.009232 0.000450 NO RMS Force 0.003305 0.000300 NO Maximum Displacement 0.684819 0.001800 NO RMS Displacement 0.109195 0.001200 NO Predicted change in Energy=-7.072467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080582 0.560370 1.269068 2 6 0 1.504550 1.269368 -0.080162 3 6 0 1.427561 -1.295316 -0.142969 4 6 0 1.819178 -0.741834 1.239046 5 1 0 1.072340 1.194523 2.176276 6 1 0 0.011591 0.201227 1.194233 7 1 0 2.908002 -0.405315 1.235280 8 1 0 1.858478 -1.397819 2.130129 9 6 0 2.641939 0.574234 -0.844795 10 6 0 2.623794 -0.775056 -0.931494 11 1 0 1.130735 -2.362976 -0.068562 12 1 0 1.785877 2.327429 0.102384 13 1 0 3.356024 1.221622 -1.362995 14 1 0 3.342547 -1.428871 -1.421166 15 6 0 -1.067107 1.293923 -0.601989 16 8 0 -1.905855 0.185068 -0.839296 17 6 0 -1.127322 -0.976149 -0.858307 18 6 0 0.325628 -0.630165 -1.042007 19 6 0 0.337280 0.944132 -1.034708 20 1 0 0.595130 -0.952968 -2.091887 21 1 0 0.485021 1.318574 -2.078245 22 8 0 -1.593033 2.213586 0.000264 23 8 0 -1.737461 -2.029805 -0.793731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582039 0.000000 3 C 2.357501 2.566607 0.000000 4 C 1.497385 2.425744 1.539373 0.000000 5 H 1.106907 2.298677 3.421165 2.277201 0.000000 6 H 1.130188 2.234712 2.456159 2.039300 1.753919 7 H 2.067161 2.550417 2.209836 1.139648 2.610481 8 H 2.276193 3.482031 2.315852 1.107199 2.709313 9 C 2.628012 1.536727 2.337197 2.598339 3.460530 10 C 3.001223 2.481359 1.524276 2.315114 3.993054 11 H 3.215233 3.651547 1.110649 2.193602 4.206959 12 H 2.231836 1.109937 3.648680 3.273146 2.468530 13 H 3.541560 2.252975 3.397412 3.603841 4.212171 14 H 4.038678 3.529450 2.306252 3.141560 4.997761 15 C 2.941347 2.624182 3.624669 3.983009 3.507972 16 O 3.674895 3.658259 3.713229 4.365149 4.356870 17 C 3.429497 3.546069 2.672265 3.624314 4.331168 18 C 2.707101 2.433769 1.570016 2.728803 3.774176 19 C 2.450950 1.542549 2.645570 3.195068 3.303548 20 H 3.717778 3.132549 2.146725 3.554994 4.801735 21 H 3.483399 2.243702 3.386162 4.126703 4.296659 22 O 3.389867 3.239295 4.632158 4.681054 3.588555 23 O 4.348047 4.680210 3.313658 4.294267 5.206939 6 7 8 9 10 6 H 0.000000 7 H 2.959523 0.000000 8 H 2.616074 1.699211 0.000000 9 C 3.348955 2.314523 3.654173 0.000000 10 C 3.506487 2.216391 3.216688 1.352194 0.000000 11 H 3.069572 2.948070 2.509060 3.393151 2.344220 12 H 2.976737 3.163939 4.241992 2.168798 3.375858 13 H 4.331957 3.098174 4.615846 1.094331 2.170041 14 H 4.537929 2.879791 3.849041 2.198974 1.088053 15 C 2.363046 4.697282 4.823795 3.786018 4.244055 16 O 2.795014 5.275001 5.049081 4.564418 4.631205 17 C 2.626072 4.581789 4.245416 4.075683 3.757215 18 C 2.406367 3.450398 3.605742 2.618161 2.305380 19 C 2.371953 3.685440 4.220779 2.341868 2.862588 20 H 3.531469 4.088929 4.429375 2.842008 2.343853 21 H 3.490232 4.452200 5.193803 2.593788 3.205102 22 O 2.837247 5.351936 5.430607 4.619154 5.251836 23 O 3.462469 5.323174 4.677515 5.095368 4.540256 11 12 13 14 15 11 H 0.000000 12 H 4.739022 0.000000 13 H 4.413254 2.415678 0.000000 14 H 2.755757 4.342144 2.651166 0.000000 15 C 4.299764 3.115092 4.488702 5.246877 0.000000 16 O 4.038247 4.370968 5.388513 5.521693 1.410451 17 C 2.765105 4.508135 5.018495 4.527858 2.285290 18 C 2.144395 3.491321 3.565873 3.143803 2.415666 19 C 3.535530 2.303242 3.049195 3.848653 1.510597 20 H 2.523656 4.122342 3.589243 2.867866 3.167231 21 H 4.243770 2.732244 2.960345 4.018167 2.142205 22 O 5.326215 3.382369 5.228348 6.296658 1.218640 23 O 2.977151 5.674718 6.069550 5.153764 3.396073 16 17 18 19 20 16 O 0.000000 17 C 1.398178 0.000000 18 C 2.384368 1.504830 0.000000 19 C 2.376135 2.421498 1.574357 0.000000 20 H 3.019774 2.118749 1.130965 2.187031 0.000000 21 H 2.921664 3.058374 2.212867 1.118483 2.274250 22 O 2.217567 3.335931 3.585318 2.531558 4.380892 23 O 2.221733 1.219275 2.505389 3.634133 2.878501 21 22 23 21 H 0.000000 22 O 3.072385 0.000000 23 O 4.219129 4.319451 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915540 -0.855218 1.347588 2 6 0 -1.052682 -1.338633 -0.152529 3 6 0 -1.238027 1.193139 0.225961 4 6 0 -1.774223 0.369854 1.411020 5 1 0 -0.978206 -1.640677 2.125001 6 1 0 0.108509 -0.406963 1.514073 7 1 0 -2.808223 -0.043512 1.168594 8 1 0 -2.017257 0.848508 2.379377 9 6 0 -2.127780 -0.606454 -0.970824 10 6 0 -2.239124 0.733514 -0.827589 11 1 0 -1.070229 2.249336 0.525678 12 1 0 -1.245252 -2.430775 -0.198374 13 1 0 -2.682643 -1.202445 -1.701908 14 1 0 -2.940162 1.407709 -1.315303 15 6 0 1.556452 -1.069481 -0.231927 16 8 0 2.299793 0.125448 -0.137264 17 6 0 1.415062 1.207214 -0.093288 18 6 0 0.051511 0.789037 -0.573255 19 6 0 0.205019 -0.756644 -0.829977 20 1 0 -0.088090 1.274909 -1.584947 21 1 0 0.257668 -0.946100 -1.931039 22 8 0 2.078944 -2.039611 0.288587 23 8 0 1.893747 2.275669 0.247148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3210042 0.8473671 0.6604136 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.5241241406 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999225 0.025296 0.011208 -0.027981 Ang= 4.51 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) = -0.781396290772E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9983 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 -0.011202353 0.005278922 -0.012284704 2 6 -0.005419431 -0.012284070 -0.000839376 3 6 0.003575197 -0.007375294 -0.017613891 4 6 0.012805501 0.015486889 0.012171998 5 1 0.015237034 0.002285195 -0.001062275 6 1 -0.007512078 0.012175894 0.003966321 7 1 0.003992570 -0.010043569 0.002202769 8 1 -0.021870797 -0.006430838 -0.002029522 9 6 0.007461296 0.007168568 0.001824617 10 6 0.003273080 0.004067641 0.002067598 11 1 0.011847736 -0.004402106 -0.004947107 12 1 -0.008377011 0.002445716 -0.002701177 13 1 0.001899133 0.000092607 0.002742146 14 1 -0.000861666 -0.000069258 -0.001408274 15 6 0.003046910 -0.007633008 0.007840311 16 8 -0.001450780 0.000839156 0.008872053 17 6 0.003288322 0.000651136 -0.000000603 18 6 -0.009758580 -0.000320903 -0.001099457 19 6 0.000482622 -0.006400549 0.009005907 20 1 -0.003852193 -0.003167332 0.000031651 21 1 0.002961138 0.004293791 0.001837046 22 8 0.000950074 0.004389570 -0.008828542 23 8 -0.000515724 -0.001048155 0.000252509 ------------------------------------------------------------------- Cartesian Forces: Max 0.021870797 RMS 0.007160824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011935535 RMS 0.003966949 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00521 0.00617 0.00939 0.01082 0.01396 Eigenvalues --- 0.01477 0.01693 0.02402 0.02457 0.02676 Eigenvalues --- 0.03226 0.03502 0.03681 0.03789 0.03915 Eigenvalues --- 0.04139 0.04428 0.04602 0.04857 0.05010 Eigenvalues --- 0.05094 0.05361 0.05864 0.06471 0.06934 Eigenvalues --- 0.07587 0.08314 0.08963 0.09312 0.10244 Eigenvalues --- 0.10458 0.10885 0.12107 0.13601 0.14406 Eigenvalues --- 0.17013 0.17410 0.22203 0.24827 0.26346 Eigenvalues --- 0.28281 0.30482 0.30911 0.32263 0.32683 Eigenvalues --- 0.33213 0.34761 0.37596 0.37750 0.37984 Eigenvalues --- 0.38454 0.39686 0.40057 0.40544 0.41587 Eigenvalues --- 0.41762 0.42631 0.43136 0.47996 0.60633 Eigenvalues --- 0.76578 1.34104 1.35121 Eigenvectors required to have negative eigenvalues: D66 D60 D64 D65 D68 1 -0.36819 0.35115 -0.33512 -0.32379 -0.25649 D59 D63 D67 D61 D74 1 0.24426 -0.22257 -0.21016 -0.18950 0.18225 RFO step: Lambda0=1.264689268D-02 Lambda=-3.30870990D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09522148 RMS(Int)= 0.03946274 Iteration 2 RMS(Cart)= 0.03416887 RMS(Int)= 0.00340822 Iteration 3 RMS(Cart)= 0.00227847 RMS(Int)= 0.00259571 Iteration 4 RMS(Cart)= 0.00001349 RMS(Int)= 0.00259567 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00259567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98962 -0.01194 0.00000 -0.02946 -0.03013 2.95950 R2 2.82965 0.00796 0.00000 -0.00783 -0.00832 2.82133 R3 2.09175 0.00033 0.00000 0.00313 0.00313 2.09488 R4 2.13575 0.00297 0.00000 -0.00014 -0.00014 2.13560 R5 2.90399 0.00409 0.00000 -0.00849 -0.00824 2.89575 R6 2.09748 -0.00024 0.00000 0.00321 0.00321 2.10068 R7 2.91500 -0.00784 0.00000 -0.02113 -0.02093 2.89407 R8 2.90899 0.00888 0.00000 -0.01280 -0.01361 2.89539 R9 2.88046 0.00450 0.00000 0.00280 0.00452 2.88498 R10 2.09882 0.00073 0.00000 0.00425 0.00425 2.10307 R11 2.96690 -0.00019 0.00000 -0.02521 -0.02620 2.94070 R12 2.15362 0.00084 0.00000 -0.01036 -0.01036 2.14326 R13 2.09230 0.00140 0.00000 0.01419 0.01419 2.10649 R14 2.55528 0.00556 0.00000 -0.00476 -0.00238 2.55289 R15 2.06799 0.00000 0.00000 -0.00015 -0.00015 2.06783 R16 2.05612 0.00011 0.00000 0.00133 0.00133 2.05745 R17 2.66537 0.00085 0.00000 0.02772 0.02720 2.69257 R18 2.85461 -0.00361 0.00000 0.00425 0.00411 2.85873 R19 2.30290 -0.00146 0.00000 -0.00295 -0.00295 2.29994 R20 2.64217 0.00250 0.00000 0.02233 0.02189 2.66406 R21 2.84372 -0.00151 0.00000 0.00184 0.00221 2.84593 R22 2.30410 0.00118 0.00000 -0.00343 -0.00343 2.30066 R23 2.97510 -0.00197 0.00000 -0.00144 -0.00205 2.97305 R24 2.13721 -0.00004 0.00000 0.00448 0.00448 2.14170 R25 2.11363 0.00011 0.00000 0.00628 0.00628 2.11991 A1 1.81363 0.00049 0.00000 0.04833 0.04256 1.85618 A2 2.03110 -0.00120 0.00000 -0.02464 -0.02068 2.01043 A3 1.91710 -0.00430 0.00000 -0.01837 -0.01977 1.89733 A4 2.11570 -0.00193 0.00000 -0.02998 -0.02779 2.08790 A5 1.76081 0.00661 0.00000 0.00780 0.00963 1.77044 A6 1.80213 0.00092 0.00000 0.01756 0.01665 1.81878 A7 2.00422 0.00408 0.00000 -0.02698 -0.02922 1.97500 A8 1.93357 -0.00074 0.00000 0.00888 0.00993 1.94351 A9 1.80335 -0.00701 0.00000 0.00144 0.00062 1.80398 A10 1.90228 -0.00188 0.00000 -0.00530 -0.00388 1.89840 A11 1.72824 0.00544 0.00000 0.04964 0.04952 1.77776 A12 2.08812 0.00097 0.00000 -0.02765 -0.02718 2.06095 A13 1.71334 -0.00064 0.00000 0.00051 -0.00048 1.71286 A14 1.93208 0.00364 0.00000 0.00723 0.00832 1.94040 A15 2.14162 -0.01122 0.00000 -0.02819 -0.03061 2.11101 A16 2.18035 -0.00144 0.00000 -0.05506 -0.05493 2.12541 A17 1.68100 0.00618 0.00000 0.04039 0.04085 1.72185 A18 1.83180 0.00182 0.00000 0.02553 0.02723 1.85903 A19 1.77746 0.00299 0.00000 0.06720 0.06244 1.83990 A20 2.11369 0.00116 0.00000 -0.06981 -0.06952 2.04417 A21 1.92438 -0.00163 0.00000 -0.02657 -0.02518 1.89919 A22 2.11595 -0.00542 0.00000 -0.06047 -0.05824 2.05770 A23 1.71499 0.00296 0.00000 0.02718 0.02362 1.73861 A24 2.06388 0.00013 0.00000 -0.00290 -0.00583 2.05805 A25 2.03866 0.00004 0.00000 0.00675 0.00749 2.04615 A26 2.17573 -0.00018 0.00000 0.00143 0.00221 2.17794 A27 1.89436 0.00013 0.00000 0.02318 0.02219 1.91655 A28 2.14854 -0.00007 0.00000 -0.01786 -0.01762 2.13092 A29 2.23904 0.00003 0.00000 -0.00375 -0.00351 2.23552 A30 1.89929 0.00112 0.00000 -0.03611 -0.05010 1.84919 A31 2.00403 0.00228 0.00000 -0.00665 -0.00398 2.00005 A32 2.37106 -0.00314 0.00000 0.02394 0.02468 2.39574 A33 1.90085 0.00004 0.00000 -0.04841 -0.06364 1.83722 A34 1.92659 -0.00181 0.00000 -0.02195 -0.03390 1.89269 A35 2.02456 0.00094 0.00000 0.01071 0.01487 2.03943 A36 2.32995 0.00096 0.00000 0.01679 0.02087 2.35082 A37 2.10639 -0.00384 0.00000 0.02879 0.03358 2.13998 A38 1.99961 0.00015 0.00000 -0.01093 -0.01298 1.98663 A39 1.81667 0.00153 0.00000 0.00903 0.00776 1.82443 A40 1.80954 0.00201 0.00000 0.00047 -0.00360 1.80594 A41 1.85228 0.00131 0.00000 -0.00192 -0.00216 1.85011 A42 1.86288 -0.00093 0.00000 -0.03307 -0.03115 1.83174 A43 2.06852 -0.00327 0.00000 0.04531 0.04851 2.11703 A44 1.79190 0.00465 0.00000 0.03255 0.03193 1.82383 A45 1.98975 -0.00121 0.00000 0.00897 0.00916 1.99891 A46 1.79876 0.00034 0.00000 -0.01606 -0.02201 1.77675 A47 1.88867 0.00242 0.00000 -0.03052 -0.03190 1.85677 A48 1.90860 -0.00287 0.00000 -0.04796 -0.04695 1.86165 A49 3.70184 0.00136 0.00000 0.04063 0.03725 3.73909 A50 1.88708 0.00116 0.00000 0.11594 0.11539 2.00246 D1 -0.16165 -0.00276 0.00000 -0.16083 -0.16033 -0.32198 D2 -2.32589 -0.00278 0.00000 -0.14017 -0.14091 -2.46681 D3 1.70040 0.00128 0.00000 -0.11249 -0.11388 1.58652 D4 2.21132 -0.00606 0.00000 -0.17780 -0.17677 2.03455 D5 0.04708 -0.00607 0.00000 -0.15714 -0.15736 -0.11028 D6 -2.20982 -0.00202 0.00000 -0.12946 -0.13033 -2.34015 D7 -2.03321 -0.00883 0.00000 -0.18476 -0.18273 -2.21594 D8 2.08574 -0.00884 0.00000 -0.16410 -0.16332 1.92242 D9 -0.17116 -0.00479 0.00000 -0.13642 -0.13629 -0.30745 D10 -0.90649 0.00265 0.00000 0.14657 0.14983 -0.75665 D11 2.96492 0.00639 0.00000 0.23158 0.23402 -3.08424 D12 3.05089 0.00566 0.00000 0.15889 0.16100 -3.07130 D13 0.63911 0.00940 0.00000 0.24391 0.24518 0.88430 D14 1.07990 0.00051 0.00000 0.14497 0.14622 1.22612 D15 -1.33187 0.00425 0.00000 0.22999 0.23040 -1.10147 D16 0.73152 0.00128 0.00000 0.05866 0.05664 0.78816 D17 -2.51145 0.00122 0.00000 0.11299 0.11132 -2.40012 D18 2.91225 0.00181 0.00000 0.04614 0.04554 2.95779 D19 -0.33072 0.00175 0.00000 0.10048 0.10022 -0.23050 D20 -1.17622 0.00502 0.00000 0.03881 0.03961 -1.13661 D21 1.86400 0.00496 0.00000 0.09315 0.09429 1.95829 D22 0.94661 -0.00520 0.00000 -0.02573 -0.02677 0.91984 D23 -1.02021 -0.00725 0.00000 -0.04951 -0.04706 -1.06727 D24 -3.08250 -0.00612 0.00000 -0.01671 -0.01517 -3.09767 D25 3.01192 -0.00105 0.00000 -0.03663 -0.04001 2.97191 D26 1.04510 -0.00310 0.00000 -0.06040 -0.06030 0.98480 D27 -1.01719 -0.00197 0.00000 -0.02760 -0.02840 -1.04559 D28 -1.21179 0.00104 0.00000 -0.02039 -0.02267 -1.23445 D29 3.10458 -0.00102 0.00000 -0.04417 -0.04296 3.06162 D30 1.04229 0.00012 0.00000 -0.01137 -0.01106 1.03123 D31 1.64466 -0.00523 0.00000 -0.10807 -0.10848 1.53618 D32 -0.24241 -0.00639 0.00000 -0.22401 -0.22387 -0.46628 D33 -2.22797 -0.00540 0.00000 -0.19819 -0.19896 -2.42693 D34 -2.33013 -0.00541 0.00000 -0.16973 -0.16977 -2.49990 D35 2.06598 -0.00657 0.00000 -0.28567 -0.28516 1.78082 D36 0.08042 -0.00558 0.00000 -0.25985 -0.26025 -0.17983 D37 -0.15225 -0.00904 0.00000 -0.14957 -0.14852 -0.30078 D38 -2.03933 -0.01021 0.00000 -0.26550 -0.26391 -2.30324 D39 2.25830 -0.00922 0.00000 -0.23968 -0.23900 2.01930 D40 -1.05251 0.00364 0.00000 -0.01993 -0.01754 -1.07006 D41 2.03934 0.00541 0.00000 0.01112 0.01271 2.05205 D42 3.09449 0.00014 0.00000 0.00348 0.00348 3.09797 D43 -0.09685 0.00192 0.00000 0.03452 0.03374 -0.06311 D44 1.11880 -0.00659 0.00000 -0.03894 -0.03892 1.07988 D45 -2.07253 -0.00482 0.00000 -0.00790 -0.00866 -2.08119 D46 -1.49187 0.00497 0.00000 0.00862 0.00974 -1.48213 D47 0.68994 0.00443 0.00000 0.02595 0.02347 0.71341 D48 2.71764 0.00435 0.00000 -0.01386 -0.01556 2.70207 D49 2.97722 0.00455 0.00000 -0.01213 -0.00820 2.96901 D50 -1.12416 0.00401 0.00000 0.00520 0.00553 -1.11863 D51 0.90354 0.00393 0.00000 -0.03462 -0.03351 0.87003 D52 0.73034 0.00282 0.00000 0.02163 0.02346 0.75380 D53 2.91215 0.00228 0.00000 0.03896 0.03719 2.94934 D54 -1.34334 0.00220 0.00000 -0.00086 -0.00185 -1.34519 D55 -0.04406 0.00171 0.00000 0.03185 0.03141 -0.01265 D56 -3.13256 -0.00018 0.00000 -0.00083 -0.00071 -3.13327 D57 -3.07562 0.00176 0.00000 -0.02744 -0.02807 -3.10369 D58 0.11906 -0.00013 0.00000 -0.06011 -0.06018 0.05888 D59 0.41774 -0.00379 0.00000 0.29099 0.28859 0.70634 D60 -2.60450 -0.00526 0.00000 0.41556 0.41082 -2.19368 D61 -2.31904 -0.00113 0.00000 -0.24182 -0.23862 -2.55765 D62 -0.35599 0.00328 0.00000 -0.19109 -0.19047 -0.54646 D63 1.66428 0.00120 0.00000 -0.26575 -0.26439 1.39990 D64 0.66678 0.00147 0.00000 -0.40931 -0.40915 0.25762 D65 2.62983 0.00589 0.00000 -0.35858 -0.36101 2.26882 D66 -1.63308 0.00381 0.00000 -0.43325 -0.43493 -2.06801 D67 -0.29960 0.00305 0.00000 -0.27265 -0.27020 -0.56980 D68 2.90190 0.00179 0.00000 -0.35287 -0.35049 2.55140 D69 2.33382 -0.00149 0.00000 0.15276 0.15066 2.48448 D70 0.06585 -0.00054 0.00000 0.14437 0.14496 0.21081 D71 -1.89353 -0.00084 0.00000 0.18157 0.18163 -1.71191 D72 -0.88202 0.00003 0.00000 0.25145 0.25049 -0.63153 D73 3.13319 0.00099 0.00000 0.24306 0.24480 -2.90520 D74 1.17381 0.00069 0.00000 0.28027 0.28146 1.45527 D75 -0.00187 0.00023 0.00000 0.05671 0.05628 0.05441 D76 -2.16041 0.00173 0.00000 -0.00076 -0.00218 -2.16259 D77 2.11681 0.00000 0.00000 0.06208 0.06112 2.17794 D78 2.32878 -0.00308 0.00000 0.08734 0.08822 2.41700 D79 0.17024 -0.00159 0.00000 0.02988 0.02976 0.20000 D80 -1.83571 -0.00331 0.00000 0.09272 0.09306 -1.74266 D81 -2.00275 -0.00113 0.00000 0.07275 0.07286 -1.92990 D82 2.12190 0.00036 0.00000 0.01529 0.01439 2.13629 D83 0.11594 -0.00136 0.00000 0.07813 0.07770 0.19363 Item Value Threshold Converged? Maximum Force 0.011936 0.000450 NO RMS Force 0.003967 0.000300 NO Maximum Displacement 0.574143 0.001800 NO RMS Displacement 0.116305 0.001200 NO Predicted change in Energy=-1.135456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164578 0.641903 1.249417 2 6 0 1.517815 1.299893 -0.127150 3 6 0 1.424040 -1.285220 -0.168951 4 6 0 1.750462 -0.731038 1.221690 5 1 0 1.324110 1.288031 2.135972 6 1 0 0.058046 0.413040 1.268482 7 1 0 2.875066 -0.618125 1.315744 8 1 0 1.554655 -1.385011 2.102911 9 6 0 2.667947 0.595333 -0.854429 10 6 0 2.650807 -0.754484 -0.906566 11 1 0 1.192182 -2.372771 -0.124076 12 1 0 1.775107 2.374744 -0.007879 13 1 0 3.420819 1.229069 -1.332908 14 1 0 3.379606 -1.418021 -1.369128 15 6 0 -1.097511 1.236223 -0.570879 16 8 0 -1.899821 0.183727 -1.098830 17 6 0 -1.137547 -0.988827 -0.921390 18 6 0 0.320191 -0.633641 -1.051317 19 6 0 0.319381 0.939080 -1.009749 20 1 0 0.612676 -0.897896 -2.113896 21 1 0 0.401482 1.289024 -2.072411 22 8 0 -1.647114 1.916217 0.275774 23 8 0 -1.751499 -2.013469 -0.686066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566098 0.000000 3 C 2.406842 2.587150 0.000000 4 C 1.492981 2.449116 1.532172 0.000000 5 H 1.108564 2.271428 3.456049 2.257062 0.000000 6 H 1.130113 2.205725 2.610793 2.043374 1.766654 7 H 2.125521 2.757329 2.180553 1.134165 2.590690 8 H 2.233604 3.490449 2.277800 1.114707 2.683169 9 C 2.586204 1.532365 2.356621 2.628936 3.350855 10 C 2.967664 2.472170 1.526667 2.310983 3.897311 11 H 3.312929 3.687072 1.112897 2.195006 4.304265 12 H 2.226269 1.111634 3.680289 3.340408 2.445494 13 H 3.479050 2.253951 3.415197 3.627407 4.053739 14 H 4.000801 3.520771 2.298325 3.136621 4.881958 15 C 2.963738 2.653466 3.588515 3.897996 3.632351 16 O 3.887767 3.724275 3.751071 4.421106 4.698634 17 C 3.559699 3.594440 2.686213 3.605530 4.537764 18 C 2.762857 2.454983 1.556152 2.687327 3.854801 19 C 2.430330 1.531474 2.621969 3.133147 3.320665 20 H 3.739980 3.097856 2.142696 3.528248 4.831749 21 H 3.469239 2.242846 3.360880 4.092859 4.308333 22 O 3.236892 3.249458 4.458583 4.409789 3.561338 23 O 4.393245 4.688195 3.298759 4.189021 5.321952 6 7 8 9 10 6 H 0.000000 7 H 3.000190 0.000000 8 H 2.483766 1.717915 0.000000 9 C 3.369208 2.495001 3.729214 0.000000 10 C 3.579994 2.237755 3.264363 1.350932 0.000000 11 H 3.314548 2.825591 2.463032 3.394250 2.314893 12 H 2.902701 3.452413 4.317382 2.163357 3.371432 13 H 4.329131 3.274956 4.703279 1.094249 2.170062 14 H 4.619798 2.846565 3.922574 2.196581 1.088757 15 C 2.322970 4.772769 4.588464 3.830119 4.257404 16 O 3.080583 5.410423 4.964421 4.592783 4.650314 17 C 2.861855 4.609040 4.068329 4.122599 3.795624 18 C 2.558462 3.482902 3.469526 2.657272 2.338232 19 C 2.352733 3.790031 4.076267 2.378665 2.883462 20 H 3.669694 4.118145 4.348110 2.835512 2.373224 21 H 3.470859 4.608192 5.090538 2.664873 3.254932 22 O 2.480440 5.287206 4.948520 4.652079 5.196412 23 O 3.603146 5.230615 4.370813 5.134754 4.584099 11 12 13 14 15 11 H 0.000000 12 H 4.784579 0.000000 13 H 4.404696 2.403465 0.000000 14 H 2.691936 4.337336 2.647659 0.000000 15 C 4.297344 3.140881 4.582145 5.265623 0.000000 16 O 4.128717 4.415408 5.427407 5.523677 1.424844 17 C 2.824650 4.542209 5.085972 4.559533 2.252844 18 C 2.155161 3.500846 3.628068 3.174315 2.395223 19 C 3.537592 2.276843 3.131684 3.879440 1.512774 20 H 2.543711 4.061616 3.608267 2.912234 3.140081 21 H 4.222553 2.707014 3.109156 4.085575 2.122349 22 O 5.159157 3.464434 5.361341 6.252260 1.217077 23 O 3.018309 5.670388 6.138839 5.210506 3.316846 16 17 18 19 20 16 O 0.000000 17 C 1.409762 0.000000 18 C 2.366179 1.506001 0.000000 19 C 2.345922 2.418113 1.573270 0.000000 20 H 2.917689 2.119816 1.133337 2.163248 0.000000 21 H 2.732314 2.980280 2.178504 1.121807 2.197486 22 O 2.225965 3.183102 3.483279 2.544498 4.328557 23 O 2.240545 1.217459 2.515797 3.620893 2.978679 21 22 23 21 H 0.000000 22 O 3.178693 0.000000 23 O 4.178965 4.047032 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 -1.023930 -0.956543 1.263823 2 6 0 -1.140740 -1.299166 -0.259866 3 6 0 -1.155551 1.232619 0.272294 4 6 0 -1.659077 0.382611 1.443404 5 1 0 -1.284075 -1.783561 1.954677 6 1 0 0.056512 -0.725871 1.501708 7 1 0 -2.779177 0.239958 1.336846 8 1 0 -1.624489 0.828662 2.464390 9 6 0 -2.200708 -0.463964 -0.985846 10 6 0 -2.235411 0.864344 -0.742098 11 1 0 -0.980896 2.286013 0.585975 12 1 0 -1.365323 -2.376559 -0.416440 13 1 0 -2.846072 -0.984753 -1.699755 14 1 0 -2.916366 1.605707 -1.156914 15 6 0 1.506085 -1.111933 -0.271957 16 8 0 2.330512 0.039312 -0.430497 17 6 0 1.499593 1.136002 -0.123458 18 6 0 0.094063 0.802814 -0.549498 19 6 0 0.157861 -0.740407 -0.848796 20 1 0 -0.049630 1.291324 -1.562001 21 1 0 0.249051 -0.848777 -1.961626 22 8 0 1.953987 -1.955752 0.482119 23 8 0 2.026420 2.090140 0.419020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584611 0.8333480 0.6700450 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7535794926 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999568 -0.016529 -0.004189 0.023951 Ang= -3.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874520954910E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9982 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 -0.012928705 0.007289167 -0.010880622 2 6 0.000450174 -0.011100111 0.001913839 3 6 0.000882963 -0.001532776 -0.014864432 4 6 0.012085065 -0.003134718 0.019146406 5 1 0.012908490 -0.000454456 -0.001525721 6 1 -0.004308029 0.010025700 0.005057205 7 1 0.001149874 -0.003363629 0.000983236 8 1 -0.016419145 -0.000947958 -0.004243165 9 6 0.003874011 0.004267764 0.004868663 10 6 -0.002744601 0.005278438 -0.003181894 11 1 0.009278458 -0.002022561 -0.003569719 12 1 -0.007725503 0.002088838 -0.001643004 13 1 0.001048541 0.000013881 0.001685557 14 1 -0.000160199 0.000158179 -0.000527741 15 6 0.003695359 -0.016089217 0.008198155 16 8 -0.003672374 -0.003495649 0.015336984 17 6 0.003035443 0.003532497 0.003488893 18 6 -0.002157712 -0.001499408 -0.003607869 19 6 0.000651458 -0.002760938 -0.003285473 20 1 -0.003848966 -0.005442981 0.000602884 21 1 0.005263450 0.007299965 0.002309707 22 8 0.000135909 0.012821623 -0.011207568 23 8 -0.000493962 -0.000931648 -0.005054320 ------------------------------------------------------------------- Cartesian Forces: Max 0.019146406 RMS 0.006837320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010013015 RMS 0.003158030 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 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 --- 0.00569 0.00750 0.00939 0.01089 0.01400 Eigenvalues --- 0.01529 0.01704 0.02413 0.02464 0.02681 Eigenvalues --- 0.03224 0.03434 0.03659 0.03833 0.03884 Eigenvalues --- 0.04175 0.04467 0.04599 0.04844 0.05014 Eigenvalues --- 0.05178 0.05412 0.06023 0.06486 0.06969 Eigenvalues --- 0.07653 0.08327 0.09056 0.09371 0.10312 Eigenvalues --- 0.10462 0.10871 0.12252 0.13410 0.14404 Eigenvalues --- 0.16786 0.17394 0.22024 0.24781 0.26548 Eigenvalues --- 0.27809 0.29602 0.30899 0.31918 0.32316 Eigenvalues --- 0.33460 0.34814 0.37623 0.37747 0.37996 Eigenvalues --- 0.38223 0.39589 0.39989 0.40508 0.41478 Eigenvalues --- 0.41771 0.41991 0.42727 0.48004 0.60514 Eigenvalues --- 0.76809 1.34005 1.35115 Eigenvectors required to have negative eigenvalues: D66 D65 D64 D60 D63 1 -0.35679 -0.32529 -0.31341 0.30319 -0.21049 D59 D62 D68 D61 D67 1 0.20549 -0.17899 -0.17769 -0.16711 -0.14889 RFO step: Lambda0=3.215147249D-02 Lambda=-1.04639929D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07087180 RMS(Int)= 0.04453149 Iteration 2 RMS(Cart)= 0.03332339 RMS(Int)= 0.01121389 Iteration 3 RMS(Cart)= 0.00784368 RMS(Int)= 0.00274154 Iteration 4 RMS(Cart)= 0.00016760 RMS(Int)= 0.00273494 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00273494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95950 -0.00640 0.00000 -0.01998 -0.02008 2.93941 R2 2.82133 0.00902 0.00000 0.02371 0.02340 2.84473 R3 2.09488 0.00037 0.00000 0.00334 0.00334 2.09822 R4 2.13560 0.00227 0.00000 -0.00235 -0.00235 2.13326 R5 2.89575 -0.00017 0.00000 -0.00945 -0.00880 2.88695 R6 2.10068 0.00006 0.00000 0.00112 0.00112 2.10180 R7 2.89407 -0.00473 0.00000 -0.00461 -0.00599 2.88807 R8 2.89539 0.01001 0.00000 0.04316 0.04347 2.93886 R9 2.88498 0.00189 0.00000 0.02010 0.02122 2.90621 R10 2.10307 -0.00010 0.00000 -0.00410 -0.00410 2.09897 R11 2.94070 -0.00313 0.00000 -0.02369 -0.02378 2.91692 R12 2.14326 0.00089 0.00000 -0.00021 -0.00021 2.14306 R13 2.10649 0.00009 0.00000 -0.00592 -0.00592 2.10057 R14 2.55289 0.00226 0.00000 0.00952 0.01167 2.56456 R15 2.06783 -0.00001 0.00000 0.00121 0.00121 2.06904 R16 2.05745 0.00002 0.00000 -0.00075 -0.00075 2.05670 R17 2.69257 0.00090 0.00000 0.03311 0.03223 2.72479 R18 2.85873 -0.00208 0.00000 -0.00097 -0.00382 2.85491 R19 2.29994 -0.00069 0.00000 -0.00291 -0.00291 2.29703 R20 2.66406 -0.00005 0.00000 0.01566 0.01763 2.68170 R21 2.84593 -0.00062 0.00000 0.00635 0.00899 2.85492 R22 2.30066 0.00006 0.00000 -0.00305 -0.00305 2.29762 R23 2.97305 -0.00055 0.00000 -0.00141 -0.00425 2.96880 R24 2.14170 -0.00029 0.00000 0.00827 0.00827 2.14997 R25 2.11991 0.00047 0.00000 0.00257 0.00257 2.12248 A1 1.85618 0.00003 0.00000 0.00326 0.00381 1.86000 A2 2.01043 -0.00019 0.00000 0.00327 0.00190 2.01232 A3 1.89733 -0.00246 0.00000 0.00330 0.00301 1.90033 A4 2.08790 -0.00263 0.00000 -0.05056 -0.05033 2.03757 A5 1.77044 0.00554 0.00000 0.03598 0.03517 1.80561 A6 1.81878 0.00033 0.00000 0.01384 0.01450 1.83328 A7 1.97500 0.00388 0.00000 0.00965 0.00972 1.98472 A8 1.94351 -0.00138 0.00000 0.01119 0.01013 1.95363 A9 1.80398 -0.00360 0.00000 -0.02046 -0.02056 1.78342 A10 1.89840 -0.00026 0.00000 0.01053 0.01147 1.90987 A11 1.77776 0.00116 0.00000 0.00582 0.00419 1.78196 A12 2.06095 0.00066 0.00000 -0.01792 -0.01675 2.04420 A13 1.71286 0.00130 0.00000 0.00896 0.00900 1.72186 A14 1.94040 0.00136 0.00000 -0.01160 -0.01234 1.92806 A15 2.11101 -0.00626 0.00000 0.00769 0.00762 2.11863 A16 2.12541 -0.00066 0.00000 -0.00088 0.00018 2.12559 A17 1.72185 0.00166 0.00000 -0.04031 -0.04120 1.68066 A18 1.85903 0.00185 0.00000 0.03135 0.03186 1.89088 A19 1.83990 -0.00035 0.00000 -0.00988 -0.01033 1.82957 A20 2.04417 0.00119 0.00000 0.00787 0.00775 2.05192 A21 1.89919 0.00041 0.00000 0.01263 0.01280 1.91199 A22 2.05770 -0.00216 0.00000 0.00030 0.00025 2.05796 A23 1.73861 0.00230 0.00000 0.01718 0.01699 1.75560 A24 2.05805 0.00083 0.00000 0.00582 0.00495 2.06300 A25 2.04615 -0.00042 0.00000 -0.00118 -0.00081 2.04534 A26 2.17794 -0.00045 0.00000 -0.00533 -0.00494 2.17300 A27 1.91655 0.00036 0.00000 -0.00097 -0.00145 1.91510 A28 2.13092 0.00003 0.00000 0.00270 0.00234 2.13326 A29 2.23552 -0.00039 0.00000 -0.00267 -0.00299 2.23253 A30 1.84919 0.00121 0.00000 -0.07909 -0.09820 1.75099 A31 2.00005 0.00175 0.00000 -0.00546 -0.00267 1.99738 A32 2.39574 -0.00225 0.00000 0.03267 0.02897 2.42471 A33 1.83722 0.00162 0.00000 -0.06697 -0.07892 1.75829 A34 1.89269 -0.00014 0.00000 -0.03065 -0.04067 1.85202 A35 2.03943 -0.00023 0.00000 0.01248 0.01640 2.05583 A36 2.35082 0.00035 0.00000 0.01659 0.02017 2.37100 A37 2.13998 -0.00294 0.00000 0.06325 0.06880 2.20878 A38 1.98663 0.00068 0.00000 0.00484 0.00375 1.99037 A39 1.82443 0.00080 0.00000 -0.01162 -0.01324 1.81120 A40 1.80594 0.00106 0.00000 -0.01781 -0.02439 1.78155 A41 1.85011 0.00113 0.00000 -0.01183 -0.01249 1.83762 A42 1.83174 -0.00043 0.00000 -0.04416 -0.04309 1.78864 A43 2.11703 -0.00360 0.00000 0.01074 0.01503 2.13206 A44 1.82383 0.00263 0.00000 0.00699 0.00846 1.83228 A45 1.99891 -0.00079 0.00000 0.01702 0.01558 2.01449 A46 1.77675 0.00071 0.00000 -0.02495 -0.03203 1.74472 A47 1.85677 0.00242 0.00000 0.00619 0.00585 1.86262 A48 1.86165 -0.00104 0.00000 -0.02803 -0.02712 1.83453 A49 3.73909 0.00005 0.00000 0.00275 0.00247 3.74157 A50 2.00246 -0.00142 0.00000 -0.03287 -0.03242 1.97005 D1 -0.32198 -0.00025 0.00000 0.01143 0.01163 -0.31035 D2 -2.46681 -0.00174 0.00000 -0.01812 -0.01909 -2.48590 D3 1.58652 0.00072 0.00000 0.01107 0.00922 1.59573 D4 2.03455 -0.00411 0.00000 -0.05414 -0.05336 1.98119 D5 -0.11028 -0.00560 0.00000 -0.08370 -0.08408 -0.19436 D6 -2.34015 -0.00314 0.00000 -0.05450 -0.05577 -2.39592 D7 -2.21594 -0.00552 0.00000 -0.03237 -0.03166 -2.24760 D8 1.92242 -0.00701 0.00000 -0.06192 -0.06238 1.86004 D9 -0.30745 -0.00455 0.00000 -0.03273 -0.03407 -0.34151 D10 -0.75665 0.00230 0.00000 -0.01093 -0.01123 -0.76788 D11 -3.08424 0.00467 0.00000 -0.00861 -0.00827 -3.09252 D12 -3.07130 0.00497 0.00000 0.02746 0.02612 -3.04518 D13 0.88430 0.00735 0.00000 0.02978 0.02907 0.91337 D14 1.22612 0.00186 0.00000 0.00853 0.00840 1.23452 D15 -1.10147 0.00424 0.00000 0.01085 0.01136 -1.09012 D16 0.78816 0.00156 0.00000 0.02587 0.02566 0.81382 D17 -2.40012 0.00067 0.00000 0.01050 0.01010 -2.39002 D18 2.95779 0.00231 0.00000 0.05505 0.05490 3.01268 D19 -0.23050 0.00142 0.00000 0.03968 0.03934 -0.19116 D20 -1.13661 0.00362 0.00000 0.04267 0.04344 -1.09316 D21 1.95829 0.00272 0.00000 0.02730 0.02788 1.98618 D22 0.91984 -0.00345 0.00000 -0.06772 -0.07195 0.84788 D23 -1.06727 -0.00443 0.00000 -0.04682 -0.04528 -1.11256 D24 -3.09767 -0.00444 0.00000 -0.02600 -0.02575 -3.12341 D25 2.97191 -0.00008 0.00000 -0.06240 -0.06723 2.90468 D26 0.98480 -0.00106 0.00000 -0.04149 -0.04056 0.94424 D27 -1.04559 -0.00107 0.00000 -0.02068 -0.02103 -1.06662 D28 -1.23445 0.00079 0.00000 -0.05457 -0.05886 -1.29331 D29 3.06162 -0.00019 0.00000 -0.03367 -0.03219 3.02943 D30 1.03123 -0.00020 0.00000 -0.01286 -0.01265 1.01858 D31 1.53618 -0.00483 0.00000 -0.01441 -0.01443 1.52175 D32 -0.46628 -0.00341 0.00000 0.01846 0.01799 -0.44829 D33 -2.42693 -0.00536 0.00000 -0.01260 -0.01326 -2.44019 D34 -2.49990 -0.00415 0.00000 -0.01570 -0.01487 -2.51477 D35 1.78082 -0.00272 0.00000 0.01716 0.01755 1.79837 D36 -0.17983 -0.00467 0.00000 -0.01389 -0.01370 -0.19353 D37 -0.30078 -0.00574 0.00000 0.02593 0.02705 -0.27372 D38 -2.30324 -0.00432 0.00000 0.05879 0.05947 -2.24377 D39 2.01930 -0.00627 0.00000 0.02774 0.02822 2.04752 D40 -1.07006 0.00339 0.00000 0.03893 0.03877 -1.03128 D41 2.05205 0.00316 0.00000 -0.00901 -0.00920 2.04285 D42 3.09797 0.00094 0.00000 0.04717 0.04737 -3.13785 D43 -0.06311 0.00071 0.00000 -0.00077 -0.00061 -0.06371 D44 1.07988 -0.00236 0.00000 0.03855 0.03820 1.11808 D45 -2.08119 -0.00259 0.00000 -0.00939 -0.00978 -2.09097 D46 -1.48213 0.00443 0.00000 -0.10645 -0.10439 -1.58652 D47 0.71341 0.00386 0.00000 -0.06519 -0.06563 0.64778 D48 2.70207 0.00416 0.00000 -0.12253 -0.12271 2.57936 D49 2.96901 0.00375 0.00000 -0.09306 -0.09032 2.87870 D50 -1.11863 0.00319 0.00000 -0.05179 -0.05155 -1.17019 D51 0.87003 0.00348 0.00000 -0.10914 -0.10863 0.76140 D52 0.75380 0.00292 0.00000 -0.08547 -0.08302 0.67078 D53 2.94934 0.00236 0.00000 -0.04420 -0.04426 2.90508 D54 -1.34519 0.00265 0.00000 -0.10155 -0.10134 -1.44652 D55 -0.01265 -0.00056 0.00000 -0.04038 -0.04052 -0.05316 D56 -3.13327 -0.00032 0.00000 0.01114 0.01086 -3.12241 D57 -3.10369 0.00041 0.00000 -0.02389 -0.02387 -3.12756 D58 0.05888 0.00064 0.00000 0.02763 0.02750 0.08638 D59 0.70634 -0.00550 0.00000 0.27610 0.27074 0.97708 D60 -2.19368 -0.00725 0.00000 0.42983 0.42028 -1.77341 D61 -2.55765 0.00216 0.00000 -0.24396 -0.23833 -2.79598 D62 -0.54646 0.00420 0.00000 -0.24868 -0.24472 -0.79118 D63 1.39990 0.00417 0.00000 -0.28725 -0.28488 1.11502 D64 0.25762 0.00566 0.00000 -0.46791 -0.46850 -0.21088 D65 2.26882 0.00771 0.00000 -0.47263 -0.47489 1.79392 D66 -2.06801 0.00768 0.00000 -0.51120 -0.51505 -2.58306 D67 -0.56980 0.00510 0.00000 -0.19172 -0.18989 -0.75970 D68 2.55140 0.00446 0.00000 -0.25621 -0.25383 2.29758 D69 2.48448 -0.00261 0.00000 0.07593 0.07512 2.55960 D70 0.21081 -0.00218 0.00000 0.03325 0.03402 0.24483 D71 -1.71191 -0.00253 0.00000 0.09314 0.09421 -1.61769 D72 -0.63153 -0.00180 0.00000 0.15713 0.15670 -0.47483 D73 -2.90520 -0.00137 0.00000 0.11445 0.11560 -2.78960 D74 1.45527 -0.00172 0.00000 0.17434 0.17580 1.63107 D75 0.05441 -0.00108 0.00000 0.06193 0.06185 0.11626 D76 -2.16259 0.00145 0.00000 0.05862 0.05647 -2.10612 D77 2.17794 -0.00115 0.00000 0.07143 0.07075 2.24869 D78 2.41700 -0.00359 0.00000 0.13547 0.13697 2.55397 D79 0.20000 -0.00107 0.00000 0.13216 0.13158 0.33159 D80 -1.74266 -0.00366 0.00000 0.14497 0.14586 -1.59679 D81 -1.92990 -0.00211 0.00000 0.09995 0.10092 -1.82898 D82 2.13629 0.00041 0.00000 0.09664 0.09554 2.23183 D83 0.19363 -0.00218 0.00000 0.10945 0.10982 0.30345 Item Value Threshold Converged? Maximum Force 0.010013 0.000450 NO RMS Force 0.003158 0.000300 NO Maximum Displacement 0.825324 0.001800 NO RMS Displacement 0.102996 0.001200 NO Predicted change in Energy= 2.819770D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184872 0.697580 1.243629 2 6 0 1.540492 1.308265 -0.142044 3 6 0 1.390801 -1.288595 -0.133168 4 6 0 1.754688 -0.695700 1.257745 5 1 0 1.415600 1.340662 2.118867 6 1 0 0.070171 0.525954 1.291985 7 1 0 2.878654 -0.564257 1.331954 8 1 0 1.562397 -1.321027 2.156405 9 6 0 2.663370 0.570199 -0.868882 10 6 0 2.608792 -0.784632 -0.925413 11 1 0 1.157182 -2.370892 -0.045016 12 1 0 1.795608 2.388234 -0.067000 13 1 0 3.427274 1.181201 -1.360722 14 1 0 3.324889 -1.464273 -1.383476 15 6 0 -1.092574 1.180987 -0.497962 16 8 0 -1.817584 0.269100 -1.347605 17 6 0 -1.155636 -0.950854 -1.052032 18 6 0 0.321050 -0.632444 -1.031888 19 6 0 0.318027 0.937754 -0.981094 20 1 0 0.687887 -0.843597 -2.087937 21 1 0 0.352866 1.265506 -2.054814 22 8 0 -1.670882 1.479474 0.528681 23 8 0 -1.842466 -1.920863 -0.795848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555471 0.000000 3 C 2.425462 2.601186 0.000000 4 C 1.505364 2.453806 1.555177 0.000000 5 H 1.110329 2.264589 3.461974 2.236802 0.000000 6 H 1.128871 2.197793 2.658517 2.081156 1.776981 7 H 2.113985 2.733072 2.210193 1.134056 2.527543 8 H 2.247323 3.492352 2.296223 1.111575 2.665999 9 C 2.581644 1.527707 2.369772 2.636426 3.328240 10 C 2.988184 2.476923 1.537899 2.345971 3.899771 11 H 3.328196 3.700343 1.110727 2.204646 4.304044 12 H 2.224648 1.112226 3.699637 3.356676 2.453533 13 H 3.470577 2.249726 3.428411 3.629969 4.022412 14 H 4.019324 3.523095 2.309725 3.167378 4.876418 15 C 2.907504 2.660059 3.521229 3.835540 3.628254 16 O 3.989088 3.716170 3.767625 4.525462 4.859850 17 C 3.669519 3.633291 2.728134 3.724266 4.681548 18 C 2.773649 2.458701 1.543567 2.702173 3.875363 19 C 2.399687 1.528302 2.612748 3.121629 3.313119 20 H 3.704262 3.023896 2.124437 3.514758 4.795597 21 H 3.448840 2.251882 3.360575 4.096887 4.307512 22 O 3.045954 3.285134 4.180209 4.122796 3.474814 23 O 4.492270 4.722196 3.360494 4.319466 5.454182 6 7 8 9 10 6 H 0.000000 7 H 3.012927 0.000000 8 H 2.526915 1.727701 0.000000 9 C 3.375794 2.485360 3.733796 0.000000 10 C 3.616502 2.284096 3.298524 1.357108 0.000000 11 H 3.370590 2.850165 2.472381 3.405491 2.323465 12 H 2.879593 3.441985 4.330882 2.168243 3.386033 13 H 4.328550 3.255474 4.702031 1.094888 2.173455 14 H 4.659645 2.895292 3.956975 2.200339 1.088361 15 C 2.232702 4.707984 4.511609 3.823317 4.212657 16 O 3.255308 5.470755 5.121607 4.516501 4.569616 17 C 3.029518 4.701950 4.221232 4.114845 3.770222 18 C 2.608680 3.483351 3.490029 2.638064 2.295269 19 C 2.323339 3.763381 4.061336 2.376620 2.866586 20 H 3.698800 4.071012 4.359719 2.717986 2.246066 21 H 3.439174 4.604110 5.087975 2.688552 3.250817 22 O 2.126758 5.051768 4.576722 4.643888 5.055311 23 O 3.742212 5.353213 4.546284 5.149105 4.595814 11 12 13 14 15 11 H 0.000000 12 H 4.801806 0.000000 13 H 4.416080 2.406861 0.000000 14 H 2.704143 4.348979 2.647552 0.000000 15 C 4.228759 3.159868 4.601454 5.224511 0.000000 16 O 4.185155 4.380163 5.323592 5.426868 1.441898 17 C 2.894773 4.563949 5.063991 4.522008 2.203568 18 C 2.166849 3.497116 3.611934 3.136655 2.360496 19 C 3.539429 2.263339 3.141783 3.869479 1.510753 20 H 2.593529 3.969378 3.483229 2.799157 3.130016 21 H 4.231974 2.700634 3.152912 4.090881 2.126083 22 O 4.811693 3.632799 5.445182 6.105712 1.215537 23 O 3.124766 5.686397 6.141013 5.220664 3.205082 16 17 18 19 20 16 O 0.000000 17 C 1.419093 0.000000 18 C 2.342266 1.510759 0.000000 19 C 2.267655 2.396571 1.571022 0.000000 20 H 2.839643 2.117352 1.137715 2.129580 0.000000 21 H 2.490748 2.862412 2.156294 1.123169 2.135803 22 O 2.237627 2.944592 3.295962 2.555120 4.219851 23 O 2.258538 1.215848 2.529139 3.587999 3.038533 21 22 23 21 H 0.000000 22 O 3.288736 0.000000 23 O 4.069082 3.653233 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 -1.121982 -1.111717 1.099779 2 6 0 -1.237401 -1.206272 -0.448520 3 6 0 -1.064637 1.226219 0.456636 4 6 0 -1.671095 0.234567 1.489793 5 1 0 -1.508119 -1.989874 1.658858 6 1 0 -0.030978 -1.041923 1.381186 7 1 0 -2.792131 0.162881 1.334152 8 1 0 -1.631621 0.514422 2.564838 9 6 0 -2.208986 -0.195357 -1.055120 10 6 0 -2.131369 1.095463 -0.643417 11 1 0 -0.838717 2.200538 0.939728 12 1 0 -1.512858 -2.230680 -0.782825 13 1 0 -2.881956 -0.556772 -1.839512 14 1 0 -2.749768 1.935139 -0.954958 15 6 0 1.418606 -1.148501 -0.313602 16 8 0 2.289792 -0.059285 -0.679270 17 6 0 1.599191 1.037350 -0.101094 18 6 0 0.138304 0.831412 -0.426346 19 6 0 0.116174 -0.664264 -0.906525 20 1 0 -0.036994 1.403038 -1.394287 21 1 0 0.265282 -0.616946 -2.018747 22 8 0 1.806350 -1.807090 0.631621 23 8 0 2.240988 1.819721 0.572908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4159714 0.8178866 0.6910311 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 475.3216411174 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998581 -0.044951 0.002245 0.028479 Ang= -6.11 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) = -0.554068848721E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9988 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 -0.003261524 -0.001617395 -0.000646639 2 6 -0.002324362 -0.009637136 0.000233344 3 6 0.011900349 0.004870244 -0.004821316 4 6 0.004983071 0.003350802 0.000380331 5 1 0.010073943 0.000301405 -0.002570216 6 1 0.002325564 0.005497824 0.009680064 7 1 0.000140831 -0.006222330 -0.001014549 8 1 -0.016456328 -0.001173599 -0.004190597 9 6 0.004872118 -0.003875480 0.002094342 10 6 0.002640526 0.010372153 0.012797871 11 1 0.008269411 -0.002090949 -0.004310857 12 1 -0.006007854 0.001471543 -0.000922923 13 1 0.000768943 -0.000420138 0.001532801 14 1 -0.001116515 0.000147160 -0.001334978 15 6 0.003280957 -0.021991800 -0.005824028 16 8 -0.020977134 -0.009911331 0.019192403 17 6 0.003147486 0.000632418 0.006866059 18 6 -0.007349363 -0.004918147 -0.011112692 19 6 0.010267390 0.010362498 -0.000874569 20 1 -0.006923851 -0.008588377 -0.001316626 21 1 0.005965768 0.010365649 0.002937390 22 8 -0.005009801 0.025123136 -0.008067404 23 8 0.000790375 -0.002048147 -0.008707211 ------------------------------------------------------------------- Cartesian Forces: Max 0.025123136 RMS 0.007936949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013959688 RMS 0.004099725 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 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 --- 0.00661 0.00716 0.00935 0.01087 0.01401 Eigenvalues --- 0.01537 0.01698 0.02407 0.02507 0.02675 Eigenvalues --- 0.03211 0.03287 0.03638 0.03815 0.03887 Eigenvalues --- 0.04180 0.04471 0.04570 0.04783 0.05021 Eigenvalues --- 0.05180 0.05410 0.06009 0.06445 0.06960 Eigenvalues --- 0.07671 0.08324 0.09042 0.09366 0.10221 Eigenvalues --- 0.10425 0.10776 0.12234 0.12674 0.14294 Eigenvalues --- 0.16185 0.17219 0.21570 0.24547 0.26399 Eigenvalues --- 0.26945 0.29221 0.30369 0.31375 0.32302 Eigenvalues --- 0.33449 0.34606 0.37128 0.37626 0.37816 Eigenvalues --- 0.38013 0.39316 0.39856 0.40335 0.40875 Eigenvalues --- 0.41720 0.41781 0.42732 0.47973 0.60543 Eigenvalues --- 0.76721 1.33902 1.35109 Eigenvectors required to have negative eigenvalues: D66 D64 D65 D60 D63 1 -0.41793 -0.35618 -0.34315 0.26468 -0.19484 D48 D78 D80 D68 D54 1 -0.15753 0.15036 0.15030 -0.14961 -0.14871 RFO step: Lambda0=3.468429870D-02 Lambda=-2.19598280D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.10464968 RMS(Int)= 0.02092251 Iteration 2 RMS(Cart)= 0.01590541 RMS(Int)= 0.00200341 Iteration 3 RMS(Cart)= 0.00063992 RMS(Int)= 0.00189478 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00189478 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00189478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93941 0.00042 0.00000 -0.00086 -0.00125 2.93816 R2 2.84473 -0.00045 0.00000 -0.00639 -0.00625 2.83848 R3 2.09822 0.00024 0.00000 -0.00069 -0.00069 2.09752 R4 2.13326 -0.00272 0.00000 -0.01048 -0.01048 2.12278 R5 2.88695 0.00154 0.00000 0.00968 0.01021 2.89716 R6 2.10180 -0.00001 0.00000 0.00194 0.00194 2.10374 R7 2.88807 0.00554 0.00000 -0.03036 -0.03103 2.85704 R8 2.93886 -0.00405 0.00000 -0.00900 -0.00957 2.92929 R9 2.90621 -0.00283 0.00000 -0.01128 -0.01063 2.89558 R10 2.09897 -0.00004 0.00000 -0.00125 -0.00125 2.09772 R11 2.91692 0.00720 0.00000 0.00279 0.00308 2.91999 R12 2.14306 -0.00065 0.00000 -0.00317 -0.00317 2.13989 R13 2.10057 0.00012 0.00000 0.00594 0.00594 2.10652 R14 2.56456 -0.00570 0.00000 -0.01549 -0.01415 2.55041 R15 2.06904 -0.00039 0.00000 0.00011 0.00011 2.06915 R16 2.05670 -0.00026 0.00000 -0.00008 -0.00008 2.05662 R17 2.72479 0.00792 0.00000 0.05146 0.05222 2.77701 R18 2.85491 0.00939 0.00000 0.03215 0.03205 2.88696 R19 2.29703 0.00174 0.00000 -0.00173 -0.00173 2.29530 R20 2.68170 0.00532 0.00000 0.00267 0.00241 2.68411 R21 2.85492 0.00515 0.00000 -0.00136 -0.00164 2.85328 R22 2.29762 -0.00065 0.00000 -0.00222 -0.00222 2.29540 R23 2.96880 0.00712 0.00000 0.01947 0.01827 2.98707 R24 2.14997 0.00058 0.00000 0.00589 0.00589 2.15585 R25 2.12248 0.00040 0.00000 0.01063 0.01063 2.13311 A1 1.86000 -0.00202 0.00000 0.00630 0.00167 1.86167 A2 2.01232 -0.00074 0.00000 -0.01548 -0.01253 1.99979 A3 1.90033 0.00283 0.00000 0.01011 0.00951 1.90984 A4 2.03757 0.00192 0.00000 0.01001 0.01082 2.04839 A5 1.80561 -0.00066 0.00000 -0.03451 -0.03231 1.77330 A6 1.83328 -0.00103 0.00000 0.02186 0.02129 1.85458 A7 1.98472 -0.00429 0.00000 -0.05059 -0.05221 1.93251 A8 1.95363 -0.00021 0.00000 0.01743 0.01694 1.97057 A9 1.78342 0.00221 0.00000 0.01255 0.01275 1.79617 A10 1.90987 0.00044 0.00000 -0.03422 -0.03399 1.87588 A11 1.78196 0.00345 0.00000 0.06032 0.05976 1.84172 A12 2.04420 -0.00157 0.00000 -0.00257 -0.00171 2.04249 A13 1.72186 -0.00529 0.00000 -0.05252 -0.05358 1.66828 A14 1.92806 0.00171 0.00000 -0.00252 -0.00101 1.92705 A15 2.11863 -0.00075 0.00000 -0.00478 -0.00564 2.11299 A16 2.12559 -0.00029 0.00000 0.03246 0.03267 2.15827 A17 1.68066 0.00629 0.00000 0.03583 0.03539 1.71605 A18 1.89088 -0.00153 0.00000 -0.00349 -0.00406 1.88683 A19 1.82957 0.00535 0.00000 0.06337 0.06168 1.89126 A20 2.05192 -0.00274 0.00000 -0.03344 -0.03260 2.01931 A21 1.91199 -0.00499 0.00000 -0.04059 -0.04047 1.87152 A22 2.05796 -0.00297 0.00000 -0.04634 -0.04444 2.01352 A23 1.75560 0.00395 0.00000 0.02797 0.02519 1.78079 A24 2.06300 0.00117 0.00000 0.01965 0.01644 2.07944 A25 2.04534 -0.00026 0.00000 -0.00974 -0.00947 2.03587 A26 2.17300 -0.00088 0.00000 -0.00549 -0.00519 2.16781 A27 1.91510 0.00211 0.00000 0.00138 -0.00088 1.91421 A28 2.13326 -0.00101 0.00000 -0.00184 -0.00097 2.13229 A29 2.23253 -0.00095 0.00000 0.00281 0.00361 2.23614 A30 1.75099 0.00512 0.00000 -0.02326 -0.02595 1.72504 A31 1.99738 -0.00649 0.00000 -0.10002 -0.10510 1.89228 A32 2.42471 0.00281 0.00000 0.02781 0.01743 2.44214 A33 1.75829 0.00292 0.00000 -0.00945 -0.01058 1.74772 A34 1.85202 0.00195 0.00000 -0.01841 -0.02170 1.83031 A35 2.05583 -0.00084 0.00000 0.01634 0.01612 2.07194 A36 2.37100 -0.00106 0.00000 -0.00513 -0.00463 2.36636 A37 2.20878 -0.00078 0.00000 0.00499 0.00647 2.21526 A38 1.99037 -0.00329 0.00000 -0.00678 -0.01008 1.98030 A39 1.81120 0.00052 0.00000 0.00975 0.01019 1.82138 A40 1.78155 0.00334 0.00000 0.02300 0.02431 1.80587 A41 1.83762 -0.00067 0.00000 -0.00152 -0.00228 1.83534 A42 1.78864 0.00138 0.00000 -0.04242 -0.04221 1.74643 A43 2.13206 0.00275 0.00000 0.12725 0.12801 2.26007 A44 1.83228 0.00006 0.00000 0.00541 0.00149 1.83378 A45 2.01449 -0.00066 0.00000 0.02370 0.02447 2.03896 A46 1.74472 -0.00015 0.00000 -0.02932 -0.03129 1.71344 A47 1.86262 -0.00198 0.00000 -0.09469 -0.09882 1.76379 A48 1.83453 -0.00017 0.00000 -0.06259 -0.06270 1.77183 A49 3.74157 0.00036 0.00000 0.02279 0.02121 3.76278 A50 1.97005 0.00168 0.00000 0.04842 0.04765 2.01770 D1 -0.31035 -0.00662 0.00000 -0.13341 -0.13139 -0.44174 D2 -2.48590 -0.00364 0.00000 -0.06125 -0.06010 -2.54600 D3 1.59573 -0.00307 0.00000 -0.07614 -0.07655 1.51918 D4 1.98119 -0.00639 0.00000 -0.12663 -0.12526 1.85593 D5 -0.19436 -0.00341 0.00000 -0.05447 -0.05397 -0.24833 D6 -2.39592 -0.00284 0.00000 -0.06936 -0.07042 -2.46634 D7 -2.24760 -0.00616 0.00000 -0.10135 -0.09932 -2.34692 D8 1.86004 -0.00318 0.00000 -0.02919 -0.02803 1.83201 D9 -0.34151 -0.00261 0.00000 -0.04409 -0.04448 -0.38600 D10 -0.76788 0.00343 0.00000 0.11271 0.11512 -0.65276 D11 -3.09252 0.00481 0.00000 0.14565 0.14728 -2.94524 D12 -3.04518 0.00474 0.00000 0.12022 0.12212 -2.92306 D13 0.91337 0.00613 0.00000 0.15315 0.15428 1.06765 D14 1.23452 0.00549 0.00000 0.11143 0.11242 1.34694 D15 -1.09012 0.00688 0.00000 0.14437 0.14458 -0.94554 D16 0.81382 0.00304 0.00000 0.02438 0.02329 0.83711 D17 -2.39002 0.00356 0.00000 0.09863 0.09725 -2.29278 D18 3.01268 -0.00013 0.00000 -0.01801 -0.01589 2.99680 D19 -0.19116 0.00039 0.00000 0.05623 0.05807 -0.13309 D20 -1.09316 0.00025 0.00000 -0.00347 -0.00137 -1.09453 D21 1.98618 0.00077 0.00000 0.07078 0.07259 2.05877 D22 0.84788 0.00134 0.00000 -0.06258 -0.06231 0.78557 D23 -1.11256 -0.00002 0.00000 -0.09834 -0.09801 -1.21057 D24 -3.12341 0.00049 0.00000 -0.03764 -0.03466 3.12511 D25 2.90468 -0.00129 0.00000 -0.09136 -0.09217 2.81250 D26 0.94424 -0.00265 0.00000 -0.12712 -0.12788 0.81636 D27 -1.06662 -0.00214 0.00000 -0.06642 -0.06452 -1.13114 D28 -1.29331 0.00087 0.00000 -0.09252 -0.09260 -1.38591 D29 3.02943 -0.00049 0.00000 -0.12829 -0.12830 2.90113 D30 1.01858 0.00002 0.00000 -0.06758 -0.06495 0.95363 D31 1.52175 -0.00021 0.00000 -0.03238 -0.03337 1.48838 D32 -0.44829 -0.00190 0.00000 -0.08079 -0.08102 -0.52932 D33 -2.44019 -0.00145 0.00000 -0.05793 -0.05900 -2.49919 D34 -2.51477 -0.00289 0.00000 -0.02697 -0.02691 -2.54168 D35 1.79837 -0.00458 0.00000 -0.07539 -0.07456 1.72381 D36 -0.19353 -0.00414 0.00000 -0.05253 -0.05254 -0.24606 D37 -0.27372 -0.00409 0.00000 -0.03955 -0.03943 -0.31315 D38 -2.24377 -0.00577 0.00000 -0.08797 -0.08708 -2.33085 D39 2.04752 -0.00533 0.00000 -0.06511 -0.06506 1.98246 D40 -1.03128 -0.00201 0.00000 -0.07027 -0.06923 -1.10052 D41 2.04285 0.00026 0.00000 -0.03561 -0.03433 2.00852 D42 -3.13785 0.00023 0.00000 -0.04210 -0.04113 3.10421 D43 -0.06371 0.00250 0.00000 -0.00743 -0.00623 -0.06995 D44 1.11808 -0.00241 0.00000 -0.07827 -0.07938 1.03870 D45 -2.09097 -0.00014 0.00000 -0.04361 -0.04448 -2.13546 D46 -1.58652 0.00200 0.00000 -0.13729 -0.13781 -1.72433 D47 0.64778 0.00252 0.00000 -0.10140 -0.10188 0.54590 D48 2.57936 0.00302 0.00000 -0.14868 -0.14987 2.42949 D49 2.87870 0.00444 0.00000 -0.09644 -0.09502 2.78368 D50 -1.17019 0.00495 0.00000 -0.06055 -0.05909 -1.22927 D51 0.76140 0.00545 0.00000 -0.10783 -0.10708 0.65432 D52 0.67078 0.00224 0.00000 -0.14919 -0.14872 0.52206 D53 2.90508 0.00276 0.00000 -0.11330 -0.11279 2.79229 D54 -1.44652 0.00325 0.00000 -0.16058 -0.16078 -1.60730 D55 -0.05316 0.00252 0.00000 0.08795 0.08896 0.03580 D56 -3.12241 0.00009 0.00000 0.05101 0.05165 -3.07076 D57 -3.12756 0.00193 0.00000 0.00787 0.00911 -3.11845 D58 0.08638 -0.00051 0.00000 -0.02907 -0.02820 0.05818 D59 0.97708 -0.01043 0.00000 0.05069 0.05584 1.03292 D60 -1.77341 -0.01396 0.00000 0.19323 0.18440 -1.58900 D61 -2.79598 0.00895 0.00000 -0.08061 -0.07971 -2.87569 D62 -0.79118 0.01024 0.00000 -0.03468 -0.03721 -0.82839 D63 1.11502 0.00943 0.00000 -0.14117 -0.13682 0.97820 D64 -0.21088 0.01043 0.00000 -0.34375 -0.34422 -0.55510 D65 1.79392 0.01172 0.00000 -0.29783 -0.30173 1.49220 D66 -2.58306 0.01091 0.00000 -0.40432 -0.40133 -2.98439 D67 -0.75970 0.00735 0.00000 -0.02702 -0.02971 -0.78941 D68 2.29758 0.00780 0.00000 -0.09711 -0.10005 2.19752 D69 2.55960 -0.00259 0.00000 0.02278 0.02179 2.58139 D70 0.24483 -0.00066 0.00000 0.00094 0.00136 0.24618 D71 -1.61769 -0.00311 0.00000 0.03921 0.03934 -1.57835 D72 -0.47483 -0.00324 0.00000 0.11050 0.10888 -0.36594 D73 -2.78960 -0.00130 0.00000 0.08866 0.08845 -2.70115 D74 1.63107 -0.00375 0.00000 0.12693 0.12643 1.75750 D75 0.11626 -0.00191 0.00000 0.13716 0.13722 0.25349 D76 -2.10612 -0.00495 0.00000 0.00626 0.00773 -2.09838 D77 2.24869 -0.00272 0.00000 0.13650 0.13630 2.38499 D78 2.55397 -0.00267 0.00000 0.15994 0.16082 2.71478 D79 0.33159 -0.00570 0.00000 0.02904 0.03133 0.36292 D80 -1.59679 -0.00347 0.00000 0.15928 0.15989 -1.43690 D81 -1.82898 -0.00194 0.00000 0.15258 0.15242 -1.67656 D82 2.23183 -0.00498 0.00000 0.02167 0.02293 2.25476 D83 0.30345 -0.00275 0.00000 0.15191 0.15150 0.45495 Item Value Threshold Converged? Maximum Force 0.013960 0.000450 NO RMS Force 0.004100 0.000300 NO Maximum Displacement 0.703291 0.001800 NO RMS Displacement 0.111021 0.001200 NO Predicted change in Energy= 1.617944D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304651 0.776831 1.256329 2 6 0 1.555828 1.331592 -0.174257 3 6 0 1.351573 -1.274698 -0.127481 4 6 0 1.737641 -0.661401 1.242799 5 1 0 1.691974 1.418563 2.074973 6 1 0 0.199223 0.678349 1.430098 7 1 0 2.867964 -0.674700 1.309739 8 1 0 1.444961 -1.262731 2.134618 9 6 0 2.662019 0.536812 -0.877883 10 6 0 2.615633 -0.811883 -0.859475 11 1 0 1.065321 -2.340519 -0.007767 12 1 0 1.860322 2.402389 -0.176472 13 1 0 3.454664 1.118950 -1.359276 14 1 0 3.346754 -1.514730 -1.254322 15 6 0 -1.172285 1.134292 -0.449963 16 8 0 -1.813918 0.266685 -1.447502 17 6 0 -1.154569 -0.960880 -1.172199 18 6 0 0.304338 -0.595572 -1.038366 19 6 0 0.278608 0.979050 -0.902413 20 1 0 0.735113 -0.697862 -2.089775 21 1 0 0.203727 1.297381 -1.982800 22 8 0 -1.836871 1.107308 0.566356 23 8 0 -1.827193 -1.945442 -0.940596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554808 0.000000 3 C 2.475056 2.614699 0.000000 4 C 1.502057 2.452167 1.550112 0.000000 5 H 1.109962 2.255025 3.495758 2.240725 0.000000 6 H 1.123328 2.200241 2.751064 2.048594 1.786640 7 H 2.133950 2.819424 2.173715 1.132381 2.519977 8 H 2.225060 3.474724 2.264057 1.114720 2.693308 9 C 2.540653 1.533109 2.358377 2.605279 3.230763 10 C 2.952848 2.487407 1.532273 2.283214 3.799871 11 H 3.372401 3.708465 1.110066 2.198946 4.342947 12 H 2.236990 1.113251 3.712437 3.378784 2.462774 13 H 3.403085 2.248347 3.416118 3.590071 3.871809 14 H 3.965452 3.532068 2.303939 3.090797 4.735685 15 C 3.028931 2.749098 3.503867 3.815445 3.828849 16 O 4.158897 3.756376 3.760139 4.551113 5.101561 17 C 3.868482 3.687487 2.733252 3.779786 4.930383 18 C 2.854776 2.454969 1.545195 2.694885 3.959186 19 C 2.398713 1.511881 2.613647 3.069493 3.324996 20 H 3.700744 2.908859 2.136203 3.480293 4.768644 21 H 3.460486 2.258356 3.372736 4.073598 4.323781 22 O 3.233333 3.479830 4.039992 4.045126 3.850396 23 O 4.695284 4.771902 3.348971 4.373101 5.726667 6 7 8 9 10 6 H 0.000000 7 H 2.994562 0.000000 8 H 2.411639 1.746752 0.000000 9 C 3.378191 2.509156 3.714128 0.000000 10 C 3.647187 2.188144 3.246279 1.349618 0.000000 11 H 3.454148 2.785730 2.428078 3.403760 2.337863 12 H 2.883163 3.562673 4.352788 2.148272 3.371725 13 H 4.309597 3.268798 4.681731 1.094947 2.163768 14 H 4.682164 2.740310 3.894257 2.195312 1.088318 15 C 2.371402 4.763676 4.390416 3.904099 4.278273 16 O 3.535928 5.514399 5.078483 4.520115 4.596739 17 C 3.360324 4.735260 4.217074 4.110480 3.786083 18 C 2.779792 3.477361 3.437143 2.620441 2.328279 19 C 2.353154 3.785930 3.950888 2.424216 2.944651 20 H 3.817151 4.013264 4.320701 2.589608 2.250111 21 H 3.468587 4.672052 5.004794 2.800447 3.395312 22 O 2.252940 5.085631 4.341308 4.759339 5.053819 23 O 4.075638 5.359411 4.542029 5.130160 4.585874 11 12 13 14 15 11 H 0.000000 12 H 4.812033 0.000000 13 H 4.416273 2.363930 0.000000 14 H 2.727777 4.326091 2.637979 0.000000 15 C 4.156528 3.298419 4.715479 5.299625 0.000000 16 O 4.142506 4.435852 5.337798 5.462901 1.469530 17 C 2.861331 4.625215 5.060209 4.536012 2.216232 18 C 2.164733 3.485932 3.600990 3.185559 2.349269 19 C 3.526874 2.248266 3.211794 3.969420 1.527711 20 H 2.672474 3.812923 3.351178 2.861106 3.111903 21 H 4.228169 2.688525 3.314998 4.279868 2.066300 22 O 4.543110 3.987263 5.631033 6.087687 1.214622 23 O 3.064782 5.751980 6.120768 5.201314 3.186594 16 17 18 19 20 16 O 0.000000 17 C 1.420368 0.000000 18 C 2.323335 1.509890 0.000000 19 C 2.276675 2.426954 1.580690 0.000000 20 H 2.800075 2.117079 1.140829 2.104818 0.000000 21 H 2.328040 2.757133 2.117864 1.128795 2.067561 22 O 2.182384 2.786667 3.171705 2.578563 4.114460 23 O 2.269501 1.214671 2.524902 3.603957 3.072862 21 22 23 21 H 0.000000 22 O 3.270836 0.000000 23 O 3.965693 3.404450 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 -1.326001 -1.208288 0.984297 2 6 0 -1.315134 -1.149928 -0.569377 3 6 0 -0.991258 1.201184 0.527906 4 6 0 -1.673470 0.171772 1.464788 5 1 0 -1.900980 -2.056710 1.410438 6 1 0 -0.273802 -1.320529 1.361318 7 1 0 -2.792275 0.299484 1.345410 8 1 0 -1.533989 0.353153 2.555772 9 6 0 -2.216816 -0.018283 -1.076105 10 6 0 -2.106105 1.207917 -0.523252 11 1 0 -0.680466 2.099698 1.100904 12 1 0 -1.667445 -2.094825 -1.040942 13 1 0 -2.926365 -0.273817 -1.869926 14 1 0 -2.706965 2.092615 -0.725025 15 6 0 1.419658 -1.204628 -0.294675 16 8 0 2.290706 -0.113244 -0.752576 17 6 0 1.653394 0.993102 -0.130259 18 6 0 0.180338 0.788815 -0.391300 19 6 0 0.097887 -0.711797 -0.881142 20 1 0 -0.026496 1.330812 -1.373618 21 1 0 0.370154 -0.608202 -1.971700 22 8 0 1.868907 -1.643799 0.744850 23 8 0 2.315844 1.726934 0.575486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4602184 0.7937762 0.6838116 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 474.6386480968 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 -0.016045 0.002348 0.013538 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) = -0.344604859436E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 -0.007493321 -0.001052421 -0.006241976 2 6 0.003621370 -0.008242443 0.008602963 3 6 0.004171734 0.009937025 -0.003286879 4 6 0.003388352 -0.007946441 0.014359999 5 1 0.008965524 -0.001996138 -0.002643739 6 1 -0.003930722 0.011368479 0.005854482 7 1 0.000304435 -0.003535997 0.004711978 8 1 -0.012433145 0.001502752 -0.002945583 9 6 0.004878561 0.008788566 0.001306272 10 6 -0.003996134 0.001009915 -0.005505278 11 1 0.009780962 -0.003250017 -0.005114461 12 1 -0.007755339 0.002503474 0.001129488 13 1 0.000648128 0.000094077 0.000782098 14 1 -0.000367521 -0.000035069 -0.001388309 15 6 0.012320413 -0.045004094 -0.006963044 16 8 -0.016702847 -0.011474642 0.009974766 17 6 0.004346928 0.013299899 0.014013128 18 6 0.005490885 -0.003748273 -0.010155952 19 6 -0.009919071 0.000045115 -0.015856210 20 1 -0.006402991 -0.011286991 -0.001073771 21 1 0.012845914 0.015735131 0.002084572 22 8 -0.001619376 0.037662763 0.009881769 23 8 -0.000142741 -0.004374671 -0.011526313 ------------------------------------------------------------------- Cartesian Forces: Max 0.045004094 RMS 0.010331676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019281413 RMS 0.004279418 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 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 --- 0.00159 0.00725 0.01043 0.01092 0.01409 Eigenvalues --- 0.01491 0.01699 0.02400 0.02506 0.02664 Eigenvalues --- 0.03171 0.03211 0.03674 0.03814 0.03940 Eigenvalues --- 0.04181 0.04495 0.04549 0.04819 0.05042 Eigenvalues --- 0.05195 0.05707 0.06160 0.06522 0.06993 Eigenvalues --- 0.07703 0.08313 0.09087 0.09375 0.10021 Eigenvalues --- 0.10455 0.10670 0.11685 0.12328 0.14232 Eigenvalues --- 0.15623 0.17177 0.21528 0.24490 0.26497 Eigenvalues --- 0.26985 0.29275 0.30129 0.31315 0.32305 Eigenvalues --- 0.33658 0.34492 0.36832 0.37637 0.37846 Eigenvalues --- 0.38027 0.39240 0.39820 0.40286 0.40777 Eigenvalues --- 0.41659 0.41795 0.42772 0.47978 0.60476 Eigenvalues --- 0.76798 1.33902 1.35138 Eigenvectors required to have negative eigenvalues: D65 D64 D66 D13 D15 1 -0.25708 -0.23927 -0.23647 0.19474 0.18152 D62 D79 D11 D4 D12 1 -0.16044 0.15311 0.15291 -0.15191 0.15190 RFO step: Lambda0=1.029476215D-02 Lambda=-4.08839800D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.995 Iteration 1 RMS(Cart)= 0.11463872 RMS(Int)= 0.02445138 Iteration 2 RMS(Cart)= 0.02123921 RMS(Int)= 0.00175050 Iteration 3 RMS(Cart)= 0.00060125 RMS(Int)= 0.00162556 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00162556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93816 -0.00002 0.00000 -0.02664 -0.02633 2.91183 R2 2.83848 0.00622 0.00000 0.02882 0.02948 2.86796 R3 2.09752 0.00002 0.00000 0.00892 0.00892 2.10645 R4 2.12278 0.00378 0.00000 0.00253 0.00253 2.12531 R5 2.89716 0.00044 0.00000 -0.02479 -0.02464 2.87252 R6 2.10374 0.00028 0.00000 0.00511 0.00511 2.10885 R7 2.85704 0.00134 0.00000 0.02827 0.02814 2.88519 R8 2.92929 0.00752 0.00000 -0.00702 -0.00711 2.92218 R9 2.89558 0.00242 0.00000 0.00571 0.00630 2.90187 R10 2.09772 0.00005 0.00000 0.00375 0.00375 2.10147 R11 2.91999 -0.00142 0.00000 -0.01771 -0.01856 2.90143 R12 2.13989 0.00062 0.00000 -0.00840 -0.00840 2.13149 R13 2.10652 0.00010 0.00000 0.00503 0.00503 2.11155 R14 2.55041 0.00518 0.00000 0.01479 0.01567 2.56608 R15 2.06915 0.00018 0.00000 0.00067 0.00067 2.06982 R16 2.05662 0.00028 0.00000 0.00120 0.00120 2.05782 R17 2.77701 0.00893 0.00000 0.03918 0.04105 2.81806 R18 2.88696 -0.00338 0.00000 -0.03384 -0.03380 2.85316 R19 2.29530 0.00832 0.00000 0.00788 0.00788 2.30319 R20 2.68411 0.00038 0.00000 0.00712 0.00869 2.69280 R21 2.85328 0.00162 0.00000 0.01029 0.00917 2.86245 R22 2.29540 0.00143 0.00000 0.00381 0.00381 2.29920 R23 2.98707 -0.00120 0.00000 -0.05597 -0.05957 2.92750 R24 2.15585 -0.00042 0.00000 0.00044 0.00044 2.15630 R25 2.13311 0.00159 0.00000 0.00143 0.00143 2.13454 A1 1.86167 0.00075 0.00000 0.03090 0.02333 1.88499 A2 1.99979 -0.00039 0.00000 -0.04190 -0.04109 1.95870 A3 1.90984 -0.00231 0.00000 0.01594 0.01408 1.92392 A4 2.04839 -0.00243 0.00000 -0.07295 -0.07090 1.97749 A5 1.77330 0.00555 0.00000 0.07912 0.07911 1.85241 A6 1.85458 -0.00064 0.00000 0.00763 0.00879 1.86336 A7 1.93251 0.00458 0.00000 -0.01013 -0.01206 1.92045 A8 1.97057 -0.00125 0.00000 0.00225 0.00337 1.97394 A9 1.79617 -0.00225 0.00000 0.00974 0.00915 1.80532 A10 1.87588 -0.00005 0.00000 0.01130 0.01219 1.88807 A11 1.84172 -0.00148 0.00000 0.03477 0.03462 1.87634 A12 2.04249 0.00078 0.00000 -0.04633 -0.04599 1.99650 A13 1.66828 0.00510 0.00000 0.04474 0.04439 1.71267 A14 1.92705 -0.00099 0.00000 -0.03565 -0.03357 1.89349 A15 2.11299 -0.00305 0.00000 -0.00677 -0.01089 2.10210 A16 2.15827 -0.00129 0.00000 -0.01994 -0.01973 2.13853 A17 1.71605 -0.00108 0.00000 0.00473 0.00538 1.72143 A18 1.88683 0.00113 0.00000 0.01618 0.01682 1.90364 A19 1.89126 -0.00171 0.00000 0.02806 0.02192 1.91318 A20 2.01931 0.00105 0.00000 -0.05449 -0.05406 1.96525 A21 1.87152 0.00368 0.00000 0.01666 0.01952 1.89104 A22 2.01352 -0.00046 0.00000 -0.04508 -0.04396 1.96956 A23 1.78079 -0.00057 0.00000 0.04153 0.04070 1.82148 A24 2.07944 -0.00085 0.00000 -0.01957 -0.02131 2.05813 A25 2.03587 0.00042 0.00000 0.01388 0.01427 2.05014 A26 2.16781 0.00044 0.00000 0.00519 0.00551 2.17332 A27 1.91421 0.00010 0.00000 0.00895 0.00814 1.92235 A28 2.13229 0.00016 0.00000 -0.00327 -0.00295 2.12934 A29 2.23614 -0.00030 0.00000 -0.00633 -0.00609 2.23005 A30 1.72504 0.00118 0.00000 -0.03753 -0.04005 1.68499 A31 1.89228 0.00476 0.00000 0.02850 0.02882 1.92110 A32 2.44214 -0.00006 0.00000 0.04716 0.04681 2.48895 A33 1.74772 0.00047 0.00000 -0.00573 -0.00708 1.74064 A34 1.83031 0.00316 0.00000 0.02272 0.01762 1.84793 A35 2.07194 -0.00261 0.00000 -0.00602 -0.00342 2.06853 A36 2.36636 -0.00047 0.00000 -0.01551 -0.01309 2.35327 A37 2.21526 -0.00287 0.00000 0.01378 0.01763 2.23289 A38 1.98030 0.00140 0.00000 -0.00994 -0.01149 1.96881 A39 1.82138 0.00128 0.00000 -0.00950 -0.01040 1.81099 A40 1.80587 -0.00062 0.00000 -0.01990 -0.02313 1.78273 A41 1.83534 0.00075 0.00000 0.01989 0.01962 1.85496 A42 1.74643 0.00098 0.00000 0.00912 0.01081 1.75724 A43 2.26007 -0.00859 0.00000 -0.08578 -0.08355 2.17652 A44 1.83378 0.00100 0.00000 0.01062 0.00961 1.84338 A45 2.03896 -0.00229 0.00000 -0.03929 -0.04003 1.99893 A46 1.71344 0.00361 0.00000 0.01054 0.00659 1.72003 A47 1.76379 0.00679 0.00000 0.07770 0.07465 1.83845 A48 1.77183 0.00252 0.00000 0.06736 0.06813 1.83996 A49 3.76278 0.00197 0.00000 0.04472 0.04144 3.80422 A50 2.01770 -0.00093 0.00000 0.05173 0.05211 2.06980 D1 -0.44174 0.00078 0.00000 -0.16872 -0.16918 -0.61092 D2 -2.54600 -0.00155 0.00000 -0.17756 -0.17852 -2.72452 D3 1.51918 -0.00019 0.00000 -0.12816 -0.12991 1.38927 D4 1.85593 -0.00219 0.00000 -0.27493 -0.27474 1.58119 D5 -0.24833 -0.00453 0.00000 -0.28378 -0.28408 -0.53241 D6 -2.46634 -0.00316 0.00000 -0.23438 -0.23547 -2.70181 D7 -2.34692 -0.00493 0.00000 -0.28129 -0.28061 -2.62753 D8 1.83201 -0.00727 0.00000 -0.29013 -0.28995 1.54206 D9 -0.38600 -0.00590 0.00000 -0.24073 -0.24134 -0.62734 D10 -0.65276 0.00227 0.00000 0.18918 0.18946 -0.46331 D11 -2.94524 0.00360 0.00000 0.27362 0.27404 -2.67119 D12 -2.92306 0.00413 0.00000 0.27935 0.27879 -2.64427 D13 1.06765 0.00546 0.00000 0.36378 0.36338 1.43103 D14 1.34694 0.00234 0.00000 0.25148 0.25273 1.59968 D15 -0.94554 0.00367 0.00000 0.33591 0.33732 -0.60821 D16 0.83711 0.00011 0.00000 0.06745 0.06539 0.90250 D17 -2.29278 -0.00067 0.00000 0.11267 0.11157 -2.18121 D18 2.99680 0.00141 0.00000 0.07137 0.06999 3.06678 D19 -0.13309 0.00063 0.00000 0.11659 0.11616 -0.01693 D20 -1.09453 0.00145 0.00000 0.04293 0.04251 -1.05202 D21 2.05877 0.00066 0.00000 0.08815 0.08869 2.14746 D22 0.78557 -0.00038 0.00000 -0.09787 -0.09881 0.68676 D23 -1.21057 -0.00093 0.00000 -0.06677 -0.06477 -1.27534 D24 3.12511 -0.00354 0.00000 -0.13680 -0.13377 2.99134 D25 2.81250 0.00317 0.00000 -0.09137 -0.09413 2.71837 D26 0.81636 0.00262 0.00000 -0.06027 -0.06009 0.75627 D27 -1.13114 0.00001 0.00000 -0.13031 -0.12908 -1.26023 D28 -1.38591 0.00248 0.00000 -0.07925 -0.08195 -1.46786 D29 2.90113 0.00193 0.00000 -0.04815 -0.04791 2.85322 D30 0.95363 -0.00068 0.00000 -0.11819 -0.11690 0.83672 D31 1.48838 -0.00450 0.00000 -0.13498 -0.13456 1.35383 D32 -0.52932 -0.00357 0.00000 -0.18671 -0.18666 -0.71598 D33 -2.49919 -0.00500 0.00000 -0.22435 -0.22472 -2.72392 D34 -2.54168 -0.00355 0.00000 -0.14817 -0.14751 -2.68918 D35 1.72381 -0.00263 0.00000 -0.19990 -0.19961 1.52420 D36 -0.24606 -0.00406 0.00000 -0.23754 -0.23767 -0.48374 D37 -0.31315 -0.00575 0.00000 -0.16769 -0.16659 -0.47974 D38 -2.33085 -0.00482 0.00000 -0.21942 -0.21870 -2.54955 D39 1.98246 -0.00625 0.00000 -0.25707 -0.25676 1.72570 D40 -1.10052 0.00334 0.00000 -0.00716 -0.00385 -1.10436 D41 2.00852 0.00206 0.00000 -0.02692 -0.02475 1.98377 D42 3.10421 0.00107 0.00000 0.01209 0.01335 3.11756 D43 -0.06995 -0.00020 0.00000 -0.00767 -0.00755 -0.07749 D44 1.03870 0.00117 0.00000 -0.00259 -0.00261 1.03608 D45 -2.13546 -0.00011 0.00000 -0.02236 -0.02351 -2.15897 D46 -1.72433 0.00833 0.00000 0.04401 0.04537 -1.67896 D47 0.54590 0.00569 0.00000 0.01266 0.01093 0.55683 D48 2.42949 0.00810 0.00000 0.01409 0.01333 2.44282 D49 2.78368 0.00375 0.00000 -0.01084 -0.00818 2.77550 D50 -1.22927 0.00111 0.00000 -0.04219 -0.04262 -1.27189 D51 0.65432 0.00352 0.00000 -0.04076 -0.04023 0.61409 D52 0.52206 0.00530 0.00000 0.00203 0.00374 0.52580 D53 2.79229 0.00266 0.00000 -0.02932 -0.03070 2.76159 D54 -1.60730 0.00507 0.00000 -0.02789 -0.02830 -1.63560 D55 0.03580 -0.00210 0.00000 0.00641 0.00622 0.04202 D56 -3.07076 -0.00074 0.00000 0.02757 0.02854 -3.04222 D57 -3.11845 -0.00126 0.00000 -0.04242 -0.04347 3.12127 D58 0.05818 0.00011 0.00000 -0.02125 -0.02114 0.03703 D59 1.03292 -0.00718 0.00000 0.00032 -0.00224 1.03068 D60 -1.58900 -0.01247 0.00000 -0.05504 -0.05576 -1.64476 D61 -2.87569 0.00279 0.00000 -0.08510 -0.08359 -2.95928 D62 -0.82839 0.00279 0.00000 -0.10979 -0.10972 -0.93812 D63 0.97820 0.00757 0.00000 -0.02231 -0.01971 0.95849 D64 -0.55510 0.01449 0.00000 -0.03119 -0.03122 -0.58632 D65 1.49220 0.01450 0.00000 -0.05588 -0.05735 1.43484 D66 -2.98439 0.01928 0.00000 0.03160 0.03266 -2.95174 D67 -0.78941 0.00726 0.00000 0.09117 0.09179 -0.69762 D68 2.19752 0.00764 0.00000 0.09598 0.09655 2.29407 D69 2.58139 -0.00500 0.00000 -0.17424 -0.17602 2.40537 D70 0.24618 -0.00347 0.00000 -0.14721 -0.14634 0.09985 D71 -1.57835 -0.00456 0.00000 -0.15660 -0.15600 -1.73435 D72 -0.36594 -0.00529 0.00000 -0.18277 -0.18417 -0.55011 D73 -2.70115 -0.00376 0.00000 -0.15574 -0.15449 -2.85564 D74 1.75750 -0.00485 0.00000 -0.16513 -0.16415 1.59334 D75 0.25349 -0.00217 0.00000 0.08353 0.08258 0.33607 D76 -2.09838 0.00524 0.00000 0.17057 0.16933 -1.92905 D77 2.38499 -0.00319 0.00000 0.07415 0.07378 2.45877 D78 2.71478 -0.00560 0.00000 0.07442 0.07505 2.78984 D79 0.36292 0.00181 0.00000 0.16147 0.16181 0.52473 D80 -1.43690 -0.00661 0.00000 0.06505 0.06625 -1.37064 D81 -1.67656 -0.00465 0.00000 0.09308 0.09287 -1.58369 D82 2.25476 0.00276 0.00000 0.18013 0.17962 2.43438 D83 0.45495 -0.00567 0.00000 0.08371 0.08407 0.53901 Item Value Threshold Converged? Maximum Force 0.019281 0.000450 NO RMS Force 0.004279 0.000300 NO Maximum Displacement 0.673173 0.001800 NO RMS Displacement 0.127728 0.001200 NO Predicted change in Energy=-2.454859D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358776 0.841988 1.215920 2 6 0 1.547181 1.331225 -0.233025 3 6 0 1.344980 -1.260428 -0.144208 4 6 0 1.634545 -0.650087 1.246774 5 1 0 1.978503 1.419999 1.940047 6 1 0 0.287121 0.968382 1.532869 7 1 0 2.724633 -0.813286 1.486187 8 1 0 1.088734 -1.170698 2.071151 9 6 0 2.671576 0.557311 -0.901910 10 6 0 2.625763 -0.799005 -0.854679 11 1 0 1.088465 -2.334338 -0.011638 12 1 0 1.785501 2.419365 -0.300207 13 1 0 3.491723 1.135797 -1.340543 14 1 0 3.379802 -1.504324 -1.200753 15 6 0 -1.124409 1.021775 -0.281847 16 8 0 -1.851917 0.252266 -1.331808 17 6 0 -1.141776 -0.981166 -1.261978 18 6 0 0.315600 -0.610577 -1.079856 19 6 0 0.242553 0.928175 -0.916060 20 1 0 0.797380 -0.690876 -2.111100 21 1 0 0.115259 1.335854 -1.961754 22 8 0 -1.705423 0.925678 0.785227 23 8 0 -1.779089 -2.015247 -1.192441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540873 0.000000 3 C 2.504055 2.601046 0.000000 4 C 1.517659 2.474477 1.546349 0.000000 5 H 1.114683 2.217243 3.454006 2.210021 0.000000 6 H 1.124666 2.199497 2.983161 2.125286 1.797366 7 H 2.162994 2.990152 2.182102 1.127938 2.397969 8 H 2.203463 3.432058 2.231934 1.117382 2.742369 9 C 2.507925 1.520070 2.374478 2.673964 3.049803 10 C 2.930101 2.467321 1.535606 2.328259 3.626764 11 H 3.415994 3.700782 1.112051 2.172212 4.323920 12 H 2.229092 1.115956 3.709349 3.440563 2.460634 13 H 3.342348 2.246337 3.432436 3.651397 3.623931 14 H 3.928108 3.512169 2.305705 3.125065 4.514413 15 C 2.905484 2.689895 3.365305 3.569823 3.837116 16 O 4.140923 3.731668 3.730790 4.429305 5.171147 17 C 3.964420 3.692748 2.740685 3.756515 5.074909 18 C 2.910111 2.450410 1.535372 2.674768 4.001038 19 C 2.408053 1.526774 2.569257 3.017681 3.378278 20 H 3.705928 2.859766 2.119651 3.460900 4.718330 21 H 3.447876 2.244755 3.399466 4.067781 4.324675 22 O 3.095451 3.432308 3.866248 3.721754 3.892207 23 O 4.879569 4.814917 3.380585 4.412066 5.977700 6 7 8 9 10 6 H 0.000000 7 H 3.019599 0.000000 8 H 2.346911 1.773723 0.000000 9 C 3.432600 2.753971 3.785564 0.000000 10 C 3.780646 2.342997 3.325822 1.357911 0.000000 11 H 3.733044 2.689633 2.385805 3.414741 2.330505 12 H 2.776807 3.810932 4.358597 2.148120 3.372148 13 H 4.307435 3.518203 4.768011 1.095302 2.174720 14 H 4.811615 2.850690 4.008199 2.200280 1.088952 15 C 2.299666 4.616115 3.904042 3.874236 4.207989 16 O 3.646187 5.479171 4.717243 4.554103 4.624116 17 C 3.695085 4.746548 4.015077 4.127737 3.793868 18 C 3.052909 3.525494 3.292463 2.635574 2.328747 19 C 2.449664 3.868358 3.747628 2.457212 2.943910 20 H 4.036336 4.082863 4.219756 2.555919 2.221098 21 H 3.518091 4.828658 4.847141 2.874744 3.476474 22 O 2.128621 4.810482 3.722325 4.705342 4.941963 23 O 4.538566 5.376177 4.425913 5.148872 4.582145 11 12 13 14 15 11 H 0.000000 12 H 4.813193 0.000000 13 H 4.425322 2.375087 0.000000 14 H 2.711668 4.329909 2.646186 0.000000 15 C 4.029060 3.228184 4.737353 5.245330 0.000000 16 O 4.132701 4.357904 5.416197 5.520296 1.491251 17 C 2.892819 4.588852 5.094803 4.552155 2.229962 18 C 2.170199 3.456734 3.633942 3.194172 2.318409 19 C 3.489633 2.232400 3.283351 3.980004 1.509825 20 H 2.682060 3.732200 3.345142 2.856455 3.157944 21 H 4.268536 2.593153 3.438958 4.393515 2.111282 22 O 4.366751 3.949154 5.619019 5.975663 1.218794 23 O 3.117529 5.759181 6.142676 5.184137 3.237482 16 17 18 19 20 16 O 0.000000 17 C 1.424967 0.000000 18 C 2.346510 1.514744 0.000000 19 C 2.239756 2.383613 1.549168 0.000000 20 H 2.918148 2.136727 1.141063 2.087409 0.000000 21 H 2.332548 2.727344 2.146270 1.129550 2.143648 22 O 2.226383 2.853910 3.150103 2.586309 4.155235 23 O 2.272958 1.216686 2.524578 3.581502 3.039093 21 22 23 21 H 0.000000 22 O 3.320999 0.000000 23 O 3.925592 3.544804 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 -1.424715 -1.295024 0.766866 2 6 0 -1.363618 -0.983688 -0.740990 3 6 0 -0.892591 1.149926 0.670132 4 6 0 -1.530486 0.021866 1.513794 5 1 0 -2.241993 -2.010621 1.016858 6 1 0 -0.463014 -1.769902 1.105241 7 1 0 -2.620939 0.266249 1.666874 8 1 0 -1.111596 -0.036229 2.548056 9 6 0 -2.230658 0.223682 -1.058970 10 6 0 -2.042624 1.351992 -0.327204 11 1 0 -0.549337 1.953584 1.357858 12 1 0 -1.704312 -1.834401 -1.377837 13 1 0 -3.002434 0.103218 -1.826782 14 1 0 -2.624205 2.272094 -0.358714 15 6 0 1.277848 -1.232729 -0.298079 16 8 0 2.288863 -0.219412 -0.716252 17 6 0 1.723660 0.944961 -0.120171 18 6 0 0.227775 0.833978 -0.331030 19 6 0 0.091021 -0.575036 -0.960236 20 1 0 -0.018221 1.491953 -1.230241 21 1 0 0.384800 -0.449968 -2.043719 22 8 0 1.632814 -1.776888 0.733110 23 8 0 2.445522 1.668107 0.540359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4424966 0.8086726 0.6891054 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 474.9288966235 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998549 -0.046413 -0.004393 0.026941 Ang= -6.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.546440390253E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9988 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 0.002644033 -0.002885428 0.001293067 2 6 -0.001577087 -0.003202563 0.003177137 3 6 0.009128037 0.006511975 -0.000748199 4 6 -0.009220862 -0.001091063 0.007676815 5 1 0.003998245 -0.001851896 -0.001880561 6 1 0.005087575 0.006602248 0.004820892 7 1 -0.001636763 -0.001920611 -0.000529906 8 1 -0.005991921 0.001845491 -0.002900074 9 6 0.004685013 -0.008246275 0.004731761 10 6 -0.002909234 0.011059799 0.004197809 11 1 0.009189547 -0.003195034 -0.006868724 12 1 -0.006029501 0.001259324 0.002144735 13 1 -0.000612402 -0.000650794 -0.000429894 14 1 -0.001298670 0.000165181 -0.001711675 15 6 -0.013076316 -0.040224268 -0.017932439 16 8 -0.009569116 -0.018409770 0.023016242 17 6 -0.004324119 0.010649272 0.018965319 18 6 0.000834514 -0.008112112 -0.022556346 19 6 0.017707450 0.020768787 0.003142882 20 1 -0.008663430 -0.011664573 -0.003481186 21 1 0.007194603 0.010320720 0.004227102 22 8 0.003004102 0.031333780 -0.006639517 23 8 0.001436300 0.000937808 -0.011715241 ------------------------------------------------------------------- Cartesian Forces: Max 0.040224268 RMS 0.010355404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014287070 RMS 0.004070426 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 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 --- 0.00140 0.00646 0.00951 0.01084 0.01408 Eigenvalues --- 0.01485 0.01700 0.02405 0.02530 0.02675 Eigenvalues --- 0.03191 0.03227 0.03701 0.03832 0.03981 Eigenvalues --- 0.04232 0.04534 0.04596 0.04908 0.05093 Eigenvalues --- 0.05216 0.05866 0.06321 0.06667 0.07027 Eigenvalues --- 0.07750 0.08321 0.09132 0.09411 0.10096 Eigenvalues --- 0.10455 0.10680 0.11821 0.12511 0.14507 Eigenvalues --- 0.15689 0.17322 0.21498 0.24469 0.26696 Eigenvalues --- 0.27116 0.29410 0.30368 0.31376 0.32311 Eigenvalues --- 0.33656 0.34375 0.36506 0.37660 0.37859 Eigenvalues --- 0.38034 0.39459 0.39853 0.40283 0.40912 Eigenvalues --- 0.41764 0.41815 0.42810 0.47987 0.60496 Eigenvalues --- 0.76934 1.33941 1.35162 Eigenvectors required to have negative eigenvalues: D13 D5 D8 D4 D12 1 0.23623 -0.22557 -0.22171 -0.21972 0.21657 D7 D15 D6 D9 D14 1 -0.21586 0.21188 -0.19691 -0.19305 0.19222 RFO step: Lambda0=2.635458949D-02 Lambda=-3.31287305D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11431418 RMS(Int)= 0.02228289 Iteration 2 RMS(Cart)= 0.02044981 RMS(Int)= 0.00174096 Iteration 3 RMS(Cart)= 0.00061452 RMS(Int)= 0.00162066 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00162066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91183 0.00222 0.00000 0.02204 0.02165 2.93348 R2 2.86796 -0.00017 0.00000 -0.02036 -0.02050 2.84746 R3 2.10645 0.00004 0.00000 -0.00677 -0.00677 2.09967 R4 2.12531 -0.00275 0.00000 0.00411 0.00411 2.12942 R5 2.87252 0.00289 0.00000 0.01513 0.01517 2.88768 R6 2.10885 -0.00019 0.00000 -0.00391 -0.00391 2.10494 R7 2.88519 0.00240 0.00000 0.00481 0.00438 2.88957 R8 2.92218 0.00324 0.00000 0.02035 0.01999 2.94217 R9 2.90187 -0.00330 0.00000 -0.01014 -0.00833 2.89354 R10 2.10147 0.00015 0.00000 -0.00378 -0.00378 2.09769 R11 2.90143 0.00258 0.00000 0.02773 0.02698 2.92842 R12 2.13149 -0.00142 0.00000 0.00392 0.00392 2.13541 R13 2.11155 -0.00007 0.00000 -0.00180 -0.00180 2.10975 R14 2.56608 -0.00602 0.00000 -0.01066 -0.00851 2.55757 R15 2.06982 -0.00063 0.00000 -0.00085 -0.00085 2.06897 R16 2.05782 -0.00046 0.00000 -0.00101 -0.00101 2.05681 R17 2.81806 -0.00218 0.00000 -0.04609 -0.04504 2.77301 R18 2.85316 0.00835 0.00000 -0.00016 -0.00093 2.85222 R19 2.30319 -0.00972 0.00000 -0.00470 -0.00470 2.29849 R20 2.69280 -0.00499 0.00000 -0.00646 -0.00504 2.68776 R21 2.86245 0.00417 0.00000 -0.00128 -0.00126 2.86119 R22 2.29920 -0.00222 0.00000 -0.00088 -0.00088 2.29832 R23 2.92750 0.00758 0.00000 0.04299 0.03983 2.96733 R24 2.15630 0.00031 0.00000 -0.00222 -0.00222 2.15408 R25 2.13454 -0.00100 0.00000 -0.00794 -0.00794 2.12660 A1 1.88499 -0.00180 0.00000 -0.01395 -0.02288 1.86212 A2 1.95870 0.00087 0.00000 0.03107 0.03357 1.99227 A3 1.92392 0.00011 0.00000 -0.00370 -0.00460 1.91932 A4 1.97749 0.00080 0.00000 0.06650 0.06866 2.04615 A5 1.85241 0.00175 0.00000 -0.05576 -0.05377 1.79863 A6 1.86336 -0.00164 0.00000 -0.03002 -0.02983 1.83354 A7 1.92045 -0.00220 0.00000 0.04654 0.04363 1.96408 A8 1.97394 -0.00169 0.00000 -0.02004 -0.01842 1.95552 A9 1.80532 0.00294 0.00000 -0.01708 -0.01688 1.78844 A10 1.88807 0.00273 0.00000 -0.01610 -0.01422 1.87385 A11 1.87634 -0.00206 0.00000 -0.04189 -0.04187 1.83447 A12 1.99650 0.00001 0.00000 0.04949 0.04950 2.04600 A13 1.71267 -0.00108 0.00000 -0.02190 -0.02317 1.68950 A14 1.89349 0.00174 0.00000 0.01652 0.01859 1.91207 A15 2.10210 -0.00042 0.00000 0.00487 0.00195 2.10405 A16 2.13853 -0.00100 0.00000 0.02809 0.02860 2.16713 A17 1.72143 0.00152 0.00000 -0.00196 -0.00134 1.72008 A18 1.90364 -0.00097 0.00000 -0.02296 -0.02248 1.88116 A19 1.91318 0.00372 0.00000 -0.03382 -0.03952 1.87366 A20 1.96525 -0.00066 0.00000 0.05103 0.05272 2.01797 A21 1.89104 -0.00269 0.00000 0.00502 0.00738 1.89842 A22 1.96956 -0.00056 0.00000 0.02041 0.02333 1.99289 A23 1.82148 0.00157 0.00000 -0.03536 -0.03724 1.78425 A24 2.05813 0.00176 0.00000 0.01417 0.01086 2.06899 A25 2.05014 -0.00051 0.00000 -0.00861 -0.00771 2.04243 A26 2.17332 -0.00122 0.00000 -0.00245 -0.00156 2.17176 A27 1.92235 0.00205 0.00000 -0.00765 -0.00838 1.91397 A28 2.12934 -0.00098 0.00000 0.00502 0.00533 2.13467 A29 2.23005 -0.00106 0.00000 0.00350 0.00375 2.23381 A30 1.68499 0.00847 0.00000 0.05564 0.05228 1.73727 A31 1.92110 -0.00723 0.00000 0.02609 0.02523 1.94633 A32 2.48895 0.00146 0.00000 -0.00994 -0.01304 2.47592 A33 1.74064 0.00376 0.00000 0.02392 0.02318 1.76382 A34 1.84793 0.00309 0.00000 0.01697 0.01429 1.86222 A35 2.06853 -0.00274 0.00000 -0.01560 -0.01433 2.05419 A36 2.35327 -0.00001 0.00000 -0.00035 0.00108 2.35435 A37 2.23289 -0.00203 0.00000 -0.01808 -0.01464 2.21825 A38 1.96881 -0.00313 0.00000 0.02669 0.02393 1.99274 A39 1.81099 0.00090 0.00000 -0.00549 -0.00601 1.80498 A40 1.78273 0.00259 0.00000 0.00315 0.00206 1.78479 A41 1.85496 0.00041 0.00000 -0.00378 -0.00468 1.85028 A42 1.75724 0.00246 0.00000 -0.00090 0.00037 1.75761 A43 2.17652 0.00303 0.00000 -0.00839 -0.00651 2.17001 A44 1.84338 0.00169 0.00000 -0.02282 -0.02470 1.81868 A45 1.99893 -0.00026 0.00000 -0.01566 -0.01567 1.98327 A46 1.72003 -0.00286 0.00000 0.01744 0.01607 1.73610 A47 1.83845 -0.00195 0.00000 0.03146 0.03115 1.86959 A48 1.83996 -0.00026 0.00000 0.00063 0.00118 1.84114 A49 3.80422 0.00103 0.00000 -0.02880 -0.03213 3.77208 A50 2.06980 -0.00157 0.00000 -0.02757 -0.02797 2.04184 D1 -0.61092 -0.00195 0.00000 0.19206 0.19248 -0.41844 D2 -2.72452 -0.00273 0.00000 0.19300 0.19243 -2.53209 D3 1.38927 -0.00376 0.00000 0.15525 0.15368 1.54295 D4 1.58119 -0.00165 0.00000 0.28862 0.28939 1.87057 D5 -0.53241 -0.00243 0.00000 0.28957 0.28933 -0.24308 D6 -2.70181 -0.00346 0.00000 0.25182 0.25059 -2.45122 D7 -2.62753 -0.00308 0.00000 0.26843 0.27020 -2.35733 D8 1.54206 -0.00385 0.00000 0.26938 0.27014 1.81220 D9 -0.62734 -0.00488 0.00000 0.23163 0.23140 -0.39594 D10 -0.46331 0.00396 0.00000 -0.19820 -0.19604 -0.65934 D11 -2.67119 0.00227 0.00000 -0.23702 -0.23518 -2.90638 D12 -2.64427 0.00363 0.00000 -0.27427 -0.27349 -2.91776 D13 1.43103 0.00195 0.00000 -0.31309 -0.31263 1.11840 D14 1.59968 0.00410 0.00000 -0.23873 -0.23761 1.36206 D15 -0.60821 0.00242 0.00000 -0.27755 -0.27676 -0.88497 D16 0.90250 0.00172 0.00000 -0.09001 -0.09244 0.81006 D17 -2.18121 0.00121 0.00000 -0.14638 -0.14798 -2.32919 D18 3.06678 0.00002 0.00000 -0.09569 -0.09701 2.96977 D19 -0.01693 -0.00049 0.00000 -0.15205 -0.15255 -0.16947 D20 -1.05202 0.00042 0.00000 -0.07088 -0.07072 -1.12274 D21 2.14746 -0.00009 0.00000 -0.12725 -0.12626 2.02120 D22 0.68676 0.00033 0.00000 0.06607 0.06619 0.75294 D23 -1.27534 0.00096 0.00000 0.06717 0.06942 -1.20592 D24 2.99134 0.00034 0.00000 0.08925 0.09108 3.08242 D25 2.71837 -0.00164 0.00000 0.09292 0.09040 2.80877 D26 0.75627 -0.00101 0.00000 0.09402 0.09363 0.84990 D27 -1.26023 -0.00164 0.00000 0.11610 0.11529 -1.14494 D28 -1.46786 0.00036 0.00000 0.07399 0.07237 -1.39549 D29 2.85322 0.00099 0.00000 0.07509 0.07560 2.92882 D30 0.83672 0.00036 0.00000 0.09718 0.09726 0.93398 D31 1.35383 -0.00310 0.00000 0.13143 0.13086 1.48469 D32 -0.71598 -0.00153 0.00000 0.15900 0.15883 -0.55715 D33 -2.72392 -0.00146 0.00000 0.18762 0.18675 -2.53716 D34 -2.68918 -0.00405 0.00000 0.15917 0.15932 -2.52986 D35 1.52420 -0.00248 0.00000 0.18673 0.18729 1.71149 D36 -0.48374 -0.00241 0.00000 0.21536 0.21521 -0.26853 D37 -0.47974 -0.00410 0.00000 0.14646 0.14680 -0.33294 D38 -2.54955 -0.00253 0.00000 0.17403 0.17477 -2.37478 D39 1.72570 -0.00246 0.00000 0.20265 0.20269 1.92839 D40 -1.10436 0.00175 0.00000 -0.00475 -0.00165 -1.10601 D41 1.98377 0.00197 0.00000 0.01165 0.01360 1.99737 D42 3.11756 0.00088 0.00000 -0.02264 -0.02135 3.09621 D43 -0.07749 0.00110 0.00000 -0.00624 -0.00610 -0.08360 D44 1.03608 0.00143 0.00000 -0.00612 -0.00604 1.03004 D45 -2.15897 0.00164 0.00000 0.01028 0.00921 -2.14976 D46 -1.67896 0.00460 0.00000 0.00996 0.01014 -1.66882 D47 0.55683 0.00257 0.00000 0.02986 0.02839 0.58522 D48 2.44282 0.00464 0.00000 0.03649 0.03511 2.47793 D49 2.77550 0.00504 0.00000 0.03601 0.03820 2.81370 D50 -1.27189 0.00301 0.00000 0.05591 0.05645 -1.21544 D51 0.61409 0.00508 0.00000 0.06254 0.06317 0.67727 D52 0.52580 0.00580 0.00000 0.01544 0.01652 0.54233 D53 2.76159 0.00377 0.00000 0.03534 0.03477 2.79637 D54 -1.63560 0.00584 0.00000 0.04197 0.04149 -1.59411 D55 0.04202 0.00041 0.00000 0.00735 0.00694 0.04896 D56 -3.04222 0.00016 0.00000 -0.01027 -0.00943 -3.05165 D57 3.12127 0.00100 0.00000 0.06789 0.06676 -3.09516 D58 0.03703 0.00075 0.00000 0.05027 0.05038 0.08741 D59 1.03068 -0.00815 0.00000 -0.06286 -0.06318 0.96749 D60 -1.64476 -0.01199 0.00000 -0.13199 -0.13567 -1.78043 D61 -2.95928 0.00998 0.00000 0.11491 0.11792 -2.84136 D62 -0.93812 0.01131 0.00000 0.09536 0.09567 -0.84245 D63 0.95849 0.00957 0.00000 0.10987 0.11114 1.06963 D64 -0.58632 0.01296 0.00000 0.26957 0.27051 -0.31581 D65 1.43484 0.01429 0.00000 0.25002 0.24827 1.68311 D66 -2.95174 0.01254 0.00000 0.26453 0.26374 -2.68800 D67 -0.69762 0.00559 0.00000 0.01120 0.01005 -0.68757 D68 2.29407 0.00756 0.00000 0.01712 0.01624 2.31031 D69 2.40537 -0.00351 0.00000 0.07536 0.07403 2.47941 D70 0.09985 0.00032 0.00000 0.04642 0.04759 0.14744 D71 -1.73435 -0.00340 0.00000 0.04740 0.04786 -1.68649 D72 -0.55011 -0.00569 0.00000 0.06950 0.06790 -0.48221 D73 -2.85564 -0.00185 0.00000 0.04056 0.04146 -2.81418 D74 1.59334 -0.00558 0.00000 0.04154 0.04173 1.63507 D75 0.33607 -0.00296 0.00000 -0.10906 -0.10963 0.22644 D76 -1.92905 -0.00568 0.00000 -0.09838 -0.09949 -2.02853 D77 2.45877 -0.00255 0.00000 -0.13808 -0.13881 2.31996 D78 2.78984 -0.00602 0.00000 -0.10837 -0.10725 2.68259 D79 0.52473 -0.00874 0.00000 -0.09770 -0.09711 0.42761 D80 -1.37064 -0.00561 0.00000 -0.13739 -0.13644 -1.50708 D81 -1.58369 -0.00414 0.00000 -0.11176 -0.11153 -1.69522 D82 2.43438 -0.00687 0.00000 -0.10109 -0.10139 2.33299 D83 0.53901 -0.00374 0.00000 -0.14079 -0.14072 0.39830 Item Value Threshold Converged? Maximum Force 0.014287 0.000450 NO RMS Force 0.004070 0.000300 NO Maximum Displacement 0.680935 0.001800 NO RMS Displacement 0.127084 0.001200 NO Predicted change in Energy=-2.213891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260484 0.763160 1.235032 2 6 0 1.548451 1.313839 -0.187486 3 6 0 1.375053 -1.281604 -0.143278 4 6 0 1.723212 -0.670803 1.245870 5 1 0 1.618168 1.419126 2.057415 6 1 0 0.148703 0.673057 1.395032 7 1 0 2.845611 -0.680647 1.376447 8 1 0 1.378768 -1.282682 2.113843 9 6 0 2.662900 0.546754 -0.897880 10 6 0 2.635315 -0.806113 -0.871433 11 1 0 1.091152 -2.347610 -0.019805 12 1 0 1.844042 2.387615 -0.168166 13 1 0 3.436470 1.140571 -1.395543 14 1 0 3.382063 -1.499012 -1.254723 15 6 0 -1.123789 1.123953 -0.393801 16 8 0 -1.859604 0.254433 -1.318907 17 6 0 -1.151548 -0.969402 -1.164569 18 6 0 0.315714 -0.612253 -1.054973 19 6 0 0.270545 0.953551 -0.945957 20 1 0 0.749264 -0.739188 -2.101523 21 1 0 0.254795 1.328357 -2.006939 22 8 0 -1.726878 1.274909 0.651620 23 8 0 -1.803412 -1.982228 -0.995908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552331 0.000000 3 C 2.468588 2.601605 0.000000 4 C 1.506813 2.454355 1.556928 0.000000 5 H 1.111100 2.248450 3.492291 2.244425 0.000000 6 H 1.126843 2.207773 2.773271 2.075401 1.776146 7 H 2.148768 2.847189 2.198466 1.130012 2.525744 8 H 2.229747 3.473735 2.257124 1.116429 2.712980 9 C 2.561818 1.528095 2.360268 2.638393 3.253654 10 C 2.964789 2.478559 1.531196 2.309375 3.816337 11 H 3.358598 3.693704 1.110051 2.193881 4.333692 12 H 2.224490 1.113886 3.699154 3.371650 2.437664 13 H 3.434717 2.248119 3.418267 3.632272 3.912383 14 H 3.977109 3.523245 2.304488 3.112986 4.753642 15 C 2.909987 2.686911 3.477597 3.743673 3.689704 16 O 4.064032 3.743968 3.768888 4.502301 4.985073 17 C 3.818082 3.668498 2.743031 3.763459 4.874174 18 C 2.833456 2.445814 1.549651 2.697843 3.938254 19 C 2.402694 1.529094 2.619189 3.090772 3.324619 20 H 3.694725 2.918417 2.126158 3.486874 4.765509 21 H 3.441109 2.232524 3.397074 4.090679 4.287890 22 O 3.086517 3.381330 4.097511 4.005253 3.631306 23 O 4.679926 4.769968 3.364594 4.379781 5.709571 6 7 8 9 10 6 H 0.000000 7 H 3.017644 0.000000 8 H 2.419642 1.748664 0.000000 9 C 3.405082 2.590841 3.750507 0.000000 10 C 3.675330 2.261179 3.273820 1.353406 0.000000 11 H 3.466180 2.793996 2.401926 3.408628 2.342204 12 H 2.873581 3.578156 4.346852 2.142844 3.364610 13 H 4.337660 3.368958 4.735197 1.094852 2.169360 14 H 4.711019 2.807233 3.925204 2.197655 1.088417 15 C 2.241086 4.706006 4.282869 3.863453 4.252546 16 O 3.402059 5.502577 4.963220 4.551457 4.639966 17 C 3.307549 4.745252 4.153147 4.113376 3.801700 18 C 2.771721 3.509538 3.408952 2.622452 2.334913 19 C 2.360879 3.833422 3.948578 2.427170 2.948577 20 H 3.818508 4.061326 4.296623 2.600847 2.252729 21 H 3.466133 4.711234 5.006165 2.764035 3.392965 22 O 2.105395 5.025657 4.280702 4.711826 5.067452 23 O 4.071595 5.379182 4.504019 5.133546 4.593587 11 12 13 14 15 11 H 0.000000 12 H 4.797000 0.000000 13 H 4.422735 2.365883 0.000000 14 H 2.737410 4.318794 2.643897 0.000000 15 C 4.134923 3.233540 4.669018 5.284301 0.000000 16 O 4.143097 4.426248 5.370244 5.527546 1.467416 17 C 2.870478 4.608247 5.055220 4.565331 2.230916 18 C 2.164334 3.481583 3.595484 3.198240 2.350261 19 C 3.525452 2.266582 3.203152 3.973907 1.509332 20 H 2.652820 3.835793 3.354547 2.868106 3.145780 21 H 4.261564 2.651192 3.245324 4.282482 2.131781 22 O 4.638399 3.829051 5.555996 6.118011 1.216310 23 O 3.076489 5.751922 6.112933 5.214368 3.236167 16 17 18 19 20 16 O 0.000000 17 C 1.422299 0.000000 18 C 2.356441 1.514075 0.000000 19 C 2.272750 2.401643 1.570244 0.000000 20 H 2.899304 2.131659 1.139888 2.104725 0.000000 21 H 2.469288 2.822603 2.162387 1.125349 2.127955 22 O 2.223053 2.943888 3.262824 2.577833 4.215170 23 O 2.260561 1.216219 2.524087 3.594800 3.046914 21 22 23 21 H 0.000000 22 O 3.316296 0.000000 23 O 4.027204 3.650910 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 -1.242372 -1.228834 0.955304 2 6 0 -1.288509 -1.122994 -0.592727 3 6 0 -1.008469 1.195594 0.553604 4 6 0 -1.633568 0.123172 1.493385 5 1 0 -1.774633 -2.113220 1.366525 6 1 0 -0.176059 -1.341824 1.301694 7 1 0 -2.759209 0.211303 1.447660 8 1 0 -1.427203 0.289290 2.577928 9 6 0 -2.217269 -0.010003 -1.076183 10 6 0 -2.133586 1.204554 -0.484949 11 1 0 -0.703990 2.080579 1.150518 12 1 0 -1.631083 -2.071089 -1.066544 13 1 0 -2.912277 -0.258290 -1.884897 14 1 0 -2.764837 2.075488 -0.651230 15 6 0 1.381911 -1.181170 -0.301237 16 8 0 2.314050 -0.105934 -0.659412 17 6 0 1.646030 1.026350 -0.116624 18 6 0 0.168957 0.830149 -0.385297 19 6 0 0.122122 -0.640774 -0.932891 20 1 0 -0.058491 1.417161 -1.335575 21 1 0 0.315698 -0.556272 -2.038241 22 8 0 1.774943 -1.809434 0.663242 23 8 0 2.301082 1.801696 0.553401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4177425 0.8099768 0.6817197 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 474.2665047262 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999043 0.032791 0.003091 -0.028783 Ang= 5.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.562164026431E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9988 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 -0.001635930 -0.003800923 -0.003953742 2 6 -0.001870533 -0.006268540 0.004052215 3 6 0.003502992 0.011991879 0.001328690 4 6 -0.002492152 -0.005810651 0.008858240 5 1 0.009698881 -0.002330269 -0.002288758 6 1 0.002939117 0.007319578 0.007212406 7 1 -0.000623378 -0.002613549 0.000362056 8 1 -0.010927045 0.002616840 -0.003443933 9 6 0.004291212 0.000691492 0.005239012 10 6 -0.004879424 0.005581361 -0.000748382 11 1 0.010478897 -0.003616655 -0.006146421 12 1 -0.008474374 0.002393647 -0.000069272 13 1 0.000845109 -0.000167902 0.001350045 14 1 -0.000941890 -0.000110240 -0.001781082 15 6 -0.006771241 -0.032749594 -0.014346032 16 8 -0.006075076 -0.012939297 0.020239311 17 6 0.001076038 0.010818004 0.017419532 18 6 -0.000564154 -0.002429286 -0.018056579 19 6 0.016271110 0.007835118 0.000540125 20 1 -0.007862674 -0.010806930 -0.001635250 21 1 0.003481297 0.009270925 0.003675102 22 8 -0.000058310 0.027183330 -0.006651008 23 8 0.000591526 -0.002058337 -0.011156273 ------------------------------------------------------------------- Cartesian Forces: Max 0.032749594 RMS 0.008766662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012635479 RMS 0.003446848 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 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 --- 0.00258 0.00593 0.00944 0.01088 0.01410 Eigenvalues --- 0.01496 0.01700 0.02411 0.02534 0.02684 Eigenvalues --- 0.03205 0.03302 0.03705 0.03826 0.03987 Eigenvalues --- 0.04224 0.04509 0.04585 0.04886 0.05088 Eigenvalues --- 0.05210 0.05907 0.06263 0.06661 0.07037 Eigenvalues --- 0.07729 0.08323 0.09126 0.09409 0.10272 Eigenvalues --- 0.10459 0.10780 0.12364 0.12469 0.14566 Eigenvalues --- 0.15988 0.17269 0.21638 0.24548 0.26677 Eigenvalues --- 0.27244 0.29362 0.30503 0.31427 0.32310 Eigenvalues --- 0.33686 0.34543 0.37040 0.37643 0.37870 Eigenvalues --- 0.38032 0.39464 0.39875 0.40340 0.40969 Eigenvalues --- 0.41760 0.41811 0.42806 0.48002 0.60539 Eigenvalues --- 0.76843 1.33957 1.35168 Eigenvectors required to have negative eigenvalues: D13 D15 D4 D5 D7 1 0.24398 0.21988 -0.21442 -0.21404 -0.21329 D8 D12 D11 D14 D39 1 -0.21291 0.21200 0.19043 0.18790 -0.18607 RFO step: Lambda0=2.949530014D-02 Lambda=-2.69622381D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12809215 RMS(Int)= 0.02299817 Iteration 2 RMS(Cart)= 0.02180045 RMS(Int)= 0.00220585 Iteration 3 RMS(Cart)= 0.00057914 RMS(Int)= 0.00213017 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00213017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93348 0.00103 0.00000 0.01645 0.01607 2.94955 R2 2.84746 -0.00071 0.00000 -0.02031 -0.02155 2.82591 R3 2.09967 0.00005 0.00000 -0.00521 -0.00521 2.09447 R4 2.12942 -0.00246 0.00000 -0.00146 -0.00146 2.12797 R5 2.88768 -0.00051 0.00000 0.01413 0.01446 2.90214 R6 2.10494 0.00006 0.00000 -0.00314 -0.00314 2.10180 R7 2.88957 0.00116 0.00000 0.00195 0.00154 2.89111 R8 2.94217 0.00096 0.00000 -0.00604 -0.00778 2.93439 R9 2.89354 -0.00228 0.00000 0.00616 0.00837 2.90192 R10 2.09769 0.00011 0.00000 -0.00135 -0.00135 2.09634 R11 2.92842 -0.00035 0.00000 0.01467 0.01430 2.94271 R12 2.13541 -0.00055 0.00000 0.00571 0.00571 2.14112 R13 2.10975 -0.00074 0.00000 -0.00748 -0.00748 2.10227 R14 2.55757 -0.00188 0.00000 0.00235 0.00543 2.56300 R15 2.06897 -0.00011 0.00000 -0.00061 -0.00061 2.06836 R16 2.05681 0.00005 0.00000 -0.00139 -0.00139 2.05542 R17 2.77301 -0.00254 0.00000 -0.04469 -0.04302 2.72999 R18 2.85222 0.00475 0.00000 0.00671 0.00564 2.85786 R19 2.29849 -0.00231 0.00000 -0.00155 -0.00155 2.29695 R20 2.68776 -0.00398 0.00000 -0.00695 -0.00497 2.68278 R21 2.86119 -0.00029 0.00000 -0.01350 -0.01353 2.84766 R22 2.29832 -0.00015 0.00000 0.00045 0.00045 2.29877 R23 2.96733 0.00260 0.00000 0.02555 0.02221 2.98954 R24 2.15408 -0.00029 0.00000 -0.00102 -0.00102 2.15305 R25 2.12660 -0.00043 0.00000 -0.00337 -0.00337 2.12323 A1 1.86212 0.00052 0.00000 -0.02006 -0.03069 1.83142 A2 1.99227 -0.00028 0.00000 0.03167 0.03675 2.02903 A3 1.91932 0.00068 0.00000 -0.00188 -0.00384 1.91547 A4 2.04615 -0.00072 0.00000 0.04667 0.04985 2.09599 A5 1.79863 0.00040 0.00000 -0.04883 -0.04637 1.75226 A6 1.83354 -0.00047 0.00000 -0.01761 -0.01814 1.81540 A7 1.96408 -0.00173 0.00000 0.03692 0.03388 1.99796 A8 1.95552 -0.00071 0.00000 -0.01033 -0.00919 1.94633 A9 1.78844 0.00303 0.00000 0.00217 0.00169 1.79013 A10 1.87385 0.00169 0.00000 -0.00394 -0.00167 1.87218 A11 1.83447 -0.00184 0.00000 -0.06197 -0.06281 1.77166 A12 2.04600 -0.00069 0.00000 0.03753 0.03823 2.08423 A13 1.68950 0.00067 0.00000 -0.00289 -0.00445 1.68505 A14 1.91207 0.00031 0.00000 0.00882 0.01147 1.92355 A15 2.10405 0.00111 0.00000 0.03954 0.03528 2.13933 A16 2.16713 -0.00157 0.00000 0.01125 0.01159 2.17871 A17 1.72008 -0.00028 0.00000 -0.03630 -0.03524 1.68485 A18 1.88116 -0.00025 0.00000 -0.01648 -0.01610 1.86506 A19 1.87366 0.00131 0.00000 -0.06962 -0.07661 1.79705 A20 2.01797 -0.00140 0.00000 0.04368 0.04675 2.06472 A21 1.89842 -0.00102 0.00000 0.02844 0.03073 1.92915 A22 1.99289 0.00051 0.00000 0.06135 0.06589 2.05877 A23 1.78425 0.00148 0.00000 -0.04037 -0.04459 1.73966 A24 2.06899 0.00057 0.00000 0.00195 -0.00248 2.06651 A25 2.04243 -0.00014 0.00000 -0.00302 -0.00172 2.04072 A26 2.17176 -0.00043 0.00000 0.00121 0.00252 2.17428 A27 1.91397 0.00088 0.00000 -0.01760 -0.01926 1.89471 A28 2.13467 -0.00045 0.00000 0.01036 0.01114 2.14581 A29 2.23381 -0.00045 0.00000 0.00662 0.00732 2.24112 A30 1.73727 0.00509 0.00000 0.04406 0.03998 1.77724 A31 1.94633 -0.00360 0.00000 0.02772 0.02706 1.97339 A32 2.47592 -0.00005 0.00000 -0.01315 -0.01569 2.46023 A33 1.76382 0.00322 0.00000 0.01841 0.01806 1.78188 A34 1.86222 0.00190 0.00000 0.00541 0.00227 1.86449 A35 2.05419 -0.00129 0.00000 -0.01013 -0.00883 2.04537 A36 2.35435 -0.00011 0.00000 0.00863 0.01014 2.36450 A37 2.21825 -0.00255 0.00000 -0.00219 0.00247 2.22073 A38 1.99274 -0.00153 0.00000 0.01407 0.01045 2.00319 A39 1.80498 0.00065 0.00000 -0.01751 -0.01812 1.78685 A40 1.78479 0.00219 0.00000 0.00860 0.00664 1.79143 A41 1.85028 -0.00004 0.00000 -0.01276 -0.01376 1.83652 A42 1.75761 0.00247 0.00000 0.00995 0.01177 1.76937 A43 2.17001 0.00217 0.00000 0.02233 0.02462 2.19463 A44 1.81868 0.00102 0.00000 -0.02322 -0.02575 1.79293 A45 1.98327 0.00084 0.00000 0.01040 0.01055 1.99382 A46 1.73610 -0.00117 0.00000 0.01485 0.01356 1.74966 A47 1.86959 -0.00321 0.00000 -0.02326 -0.02379 1.84581 A48 1.84114 0.00021 0.00000 -0.00440 -0.00279 1.83836 A49 3.77208 0.00029 0.00000 -0.04118 -0.04588 3.72620 A50 2.04184 -0.00108 0.00000 -0.05077 -0.05211 1.98973 D1 -0.41844 -0.00318 0.00000 0.20050 0.20139 -0.21705 D2 -2.53209 -0.00362 0.00000 0.18646 0.18560 -2.34649 D3 1.54295 -0.00439 0.00000 0.14507 0.14293 1.68589 D4 1.87057 -0.00392 0.00000 0.27137 0.27288 2.14345 D5 -0.24308 -0.00436 0.00000 0.25733 0.25708 0.01401 D6 -2.45122 -0.00513 0.00000 0.21594 0.21442 -2.23680 D7 -2.35733 -0.00422 0.00000 0.26813 0.27087 -2.08646 D8 1.81220 -0.00466 0.00000 0.25409 0.25508 2.06728 D9 -0.39594 -0.00543 0.00000 0.21270 0.21242 -0.18352 D10 -0.65934 0.00398 0.00000 -0.20873 -0.20461 -0.86395 D11 -2.90638 0.00325 0.00000 -0.26614 -0.26306 3.11375 D12 -2.91776 0.00447 0.00000 -0.27217 -0.26979 3.09564 D13 1.11840 0.00374 0.00000 -0.32959 -0.32824 0.79016 D14 1.36206 0.00513 0.00000 -0.24065 -0.23882 1.12325 D15 -0.88497 0.00441 0.00000 -0.29806 -0.29727 -1.18224 D16 0.81006 0.00250 0.00000 -0.06969 -0.07176 0.73831 D17 -2.32919 0.00174 0.00000 -0.13176 -0.13351 -2.46269 D18 2.96977 0.00167 0.00000 -0.06142 -0.06206 2.90772 D19 -0.16947 0.00091 0.00000 -0.12349 -0.12381 -0.29328 D20 -1.12274 0.00073 0.00000 -0.05486 -0.05311 -1.17584 D21 2.02120 -0.00003 0.00000 -0.11693 -0.11486 1.90634 D22 0.75294 0.00255 0.00000 0.11170 0.11165 0.86460 D23 -1.20592 0.00205 0.00000 0.09913 0.10205 -1.10387 D24 3.08242 0.00080 0.00000 0.11323 0.11576 -3.08501 D25 2.80877 0.00119 0.00000 0.12920 0.12564 2.93441 D26 0.84990 0.00069 0.00000 0.11664 0.11604 0.96594 D27 -1.14494 -0.00056 0.00000 0.13073 0.12974 -1.01520 D28 -1.39549 0.00157 0.00000 0.10072 0.09842 -1.29707 D29 2.92882 0.00108 0.00000 0.08816 0.08882 3.01765 D30 0.93398 -0.00017 0.00000 0.10225 0.10253 1.03651 D31 1.48469 -0.00300 0.00000 0.13728 0.13575 1.62044 D32 -0.55715 -0.00192 0.00000 0.18805 0.18786 -0.36929 D33 -2.53716 -0.00339 0.00000 0.18505 0.18341 -2.35375 D34 -2.52986 -0.00430 0.00000 0.15264 0.15193 -2.37793 D35 1.71149 -0.00322 0.00000 0.20341 0.20404 1.91553 D36 -0.26853 -0.00468 0.00000 0.20041 0.19959 -0.06894 D37 -0.33294 -0.00340 0.00000 0.17167 0.17178 -0.16117 D38 -2.37478 -0.00232 0.00000 0.22244 0.22389 -2.15089 D39 1.92839 -0.00378 0.00000 0.21943 0.21943 2.14783 D40 -1.10601 0.00110 0.00000 0.02145 0.02473 -1.08128 D41 1.99737 0.00060 0.00000 0.00526 0.00784 2.00521 D42 3.09621 0.00094 0.00000 0.00649 0.00726 3.10346 D43 -0.08360 0.00044 0.00000 -0.00971 -0.00963 -0.09323 D44 1.03004 0.00236 0.00000 0.05319 0.05219 1.08223 D45 -2.14976 0.00186 0.00000 0.03700 0.03531 -2.11446 D46 -1.66882 0.00341 0.00000 -0.01662 -0.01706 -1.68588 D47 0.58522 0.00210 0.00000 0.01453 0.01198 0.59719 D48 2.47793 0.00474 0.00000 0.02211 0.01974 2.49767 D49 2.81370 0.00246 0.00000 -0.00145 0.00189 2.81559 D50 -1.21544 0.00115 0.00000 0.02970 0.03092 -1.18452 D51 0.67727 0.00379 0.00000 0.03728 0.03868 0.71595 D52 0.54233 0.00454 0.00000 0.01315 0.01391 0.55623 D53 2.79637 0.00323 0.00000 0.04430 0.04294 2.83930 D54 -1.59411 0.00587 0.00000 0.05188 0.05070 -1.54341 D55 0.04896 -0.00124 0.00000 -0.04553 -0.04570 0.00327 D56 -3.05165 -0.00071 0.00000 -0.02822 -0.02767 -3.07932 D57 -3.09516 -0.00042 0.00000 0.02150 0.02117 -3.07399 D58 0.08741 0.00012 0.00000 0.03881 0.03920 0.12661 D59 0.96749 -0.00772 0.00000 -0.05379 -0.05440 0.91310 D60 -1.78043 -0.00993 0.00000 -0.13228 -0.13603 -1.91647 D61 -2.84136 0.00838 0.00000 0.11408 0.11747 -2.72390 D62 -0.84245 0.00982 0.00000 0.10702 0.10737 -0.73508 D63 1.06963 0.00867 0.00000 0.10133 0.10257 1.17220 D64 -0.31581 0.01120 0.00000 0.26745 0.26849 -0.04732 D65 1.68311 0.01264 0.00000 0.26040 0.25840 1.94151 D66 -2.68800 0.01149 0.00000 0.25470 0.25360 -2.43440 D67 -0.68757 0.00408 0.00000 -0.01979 -0.02093 -0.70851 D68 2.31031 0.00694 0.00000 0.00361 0.00237 2.31268 D69 2.47941 -0.00130 0.00000 0.11156 0.10966 2.58907 D70 0.14744 0.00104 0.00000 0.08028 0.08146 0.22890 D71 -1.68649 -0.00241 0.00000 0.07030 0.07061 -1.61588 D72 -0.48221 -0.00479 0.00000 0.08468 0.08265 -0.39957 D73 -2.81418 -0.00245 0.00000 0.05340 0.05445 -2.75973 D74 1.63507 -0.00589 0.00000 0.04342 0.04360 1.67867 D75 0.22644 -0.00205 0.00000 -0.11626 -0.11716 0.10928 D76 -2.02853 -0.00435 0.00000 -0.13822 -0.13979 -2.16833 D77 2.31996 -0.00053 0.00000 -0.11730 -0.11824 2.20171 D78 2.68259 -0.00489 0.00000 -0.09841 -0.09733 2.58526 D79 0.42761 -0.00719 0.00000 -0.12037 -0.11996 0.30765 D80 -1.50708 -0.00337 0.00000 -0.09945 -0.09841 -1.60549 D81 -1.69522 -0.00360 0.00000 -0.10662 -0.10654 -1.80176 D82 2.33299 -0.00590 0.00000 -0.12858 -0.12917 2.20382 D83 0.39830 -0.00208 0.00000 -0.10766 -0.10762 0.29067 Item Value Threshold Converged? Maximum Force 0.012635 0.000450 NO RMS Force 0.003447 0.000300 NO Maximum Displacement 0.693288 0.001800 NO RMS Displacement 0.140417 0.001200 NO Predicted change in Energy= 6.882109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.181577 0.652018 1.268474 2 6 0 1.540199 1.288180 -0.110977 3 6 0 1.391548 -1.285199 -0.107168 4 6 0 1.838920 -0.691108 1.255969 5 1 0 1.281948 1.311613 2.153510 6 1 0 0.097458 0.347624 1.276776 7 1 0 2.957785 -0.512652 1.263677 8 1 0 1.745641 -1.332382 2.160214 9 6 0 2.639343 0.547489 -0.886724 10 6 0 2.608095 -0.808162 -0.913767 11 1 0 1.090051 -2.345496 0.017305 12 1 0 1.869409 2.344722 0.000293 13 1 0 3.363969 1.163051 -1.428933 14 1 0 3.325137 -1.491761 -1.362755 15 6 0 -1.130760 1.223078 -0.549808 16 8 0 -1.841183 0.264459 -1.364278 17 6 0 -1.157965 -0.943683 -1.065845 18 6 0 0.310172 -0.610165 -1.001526 19 6 0 0.304279 0.971141 -0.955137 20 1 0 0.707043 -0.802731 -2.052014 21 1 0 0.380883 1.300039 -2.026751 22 8 0 -1.789350 1.634273 0.385391 23 8 0 -1.838719 -1.916566 -0.801562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560833 0.000000 3 C 2.385223 2.577672 0.000000 4 C 1.495408 2.423914 1.552813 0.000000 5 H 1.108344 2.279286 3.444722 2.264219 0.000000 6 H 1.126073 2.211788 2.501216 2.027829 1.760952 7 H 2.124004 2.672493 2.220167 1.133033 2.632142 8 H 2.247491 3.473883 2.295349 1.112471 2.684356 9 C 2.604013 1.535748 2.350201 2.601141 3.416054 10 C 2.988186 2.485865 1.535628 2.305013 3.957310 11 H 3.249446 3.663699 1.109335 2.198203 4.239652 12 H 2.224105 1.112224 3.662817 3.285410 2.459425 13 H 3.507135 2.253620 3.410490 3.601719 4.146177 14 H 4.014225 3.532849 2.314721 3.115703 4.939397 15 C 2.996525 2.707551 3.584609 3.967863 3.624489 16 O 4.027241 3.748668 3.798989 4.617571 4.819265 17 C 3.669982 3.629473 2.745125 3.799465 4.626422 18 C 2.739590 2.430999 1.557216 2.727619 3.819925 19 C 2.411626 1.529908 2.644291 3.163413 3.276499 20 H 3.656107 2.972151 2.117486 3.498050 4.742088 21 H 3.452470 2.239273 3.374863 4.106920 4.276287 22 O 3.251318 3.384089 4.345577 4.396549 3.558543 23 O 4.472680 4.707908 3.363842 4.388646 5.375142 6 7 8 9 10 6 H 0.000000 7 H 2.986924 0.000000 8 H 2.513840 1.716109 0.000000 9 C 3.343928 2.418580 3.690047 0.000000 10 C 3.526701 2.225055 3.235428 1.356281 0.000000 11 H 3.134391 2.898481 2.459321 3.403959 2.352604 12 H 2.959328 3.308367 4.266342 2.147008 3.364795 13 H 4.319245 3.197361 4.661347 1.094528 2.173114 14 H 4.557233 2.826968 3.864132 2.203511 1.087680 15 C 2.368828 4.797675 4.706195 3.844946 4.270531 16 O 3.277257 5.526314 5.276102 4.514784 4.598864 17 C 2.954900 4.748880 4.357691 4.083531 3.771565 18 C 2.480578 3.485758 3.546656 2.603532 2.308106 19 C 2.326582 3.763757 4.133903 2.374170 2.911219 20 H 3.574318 4.017933 4.370592 2.629596 2.215769 21 H 3.449741 4.555567 5.130583 2.639438 3.262471 22 O 2.451545 5.283556 4.944411 4.734205 5.195269 23 O 3.632469 5.407646 4.686259 5.111933 4.584245 11 12 13 14 15 11 H 0.000000 12 H 4.754560 0.000000 13 H 4.424050 2.381753 0.000000 14 H 2.762071 4.323847 2.655921 0.000000 15 C 4.241266 3.249878 4.580290 5.280744 0.000000 16 O 4.160862 4.467442 5.282543 5.456664 1.444650 17 C 2.862144 4.595133 5.001805 4.526229 2.227530 18 C 2.158148 3.488011 3.557057 3.161916 2.375103 19 C 3.544455 2.291114 3.102098 3.918880 1.512317 20 H 2.609386 3.933131 3.363300 2.793610 3.120584 21 H 4.239223 2.723229 3.045481 4.111407 2.114793 22 O 4.925952 3.746939 5.483659 6.243883 1.215491 23 O 3.071192 5.705415 6.078290 5.211603 3.228305 16 17 18 19 20 16 O 0.000000 17 C 1.419668 0.000000 18 C 2.350507 1.506916 0.000000 19 C 2.295606 2.411838 1.581997 0.000000 20 H 2.846987 2.114391 1.139348 2.124142 0.000000 21 H 2.539463 2.885425 2.169093 1.123565 2.128065 22 O 2.222705 3.024994 3.371799 2.572944 4.255809 23 O 2.252449 1.216459 2.522777 3.599289 3.047157 21 22 23 21 H 0.000000 22 O 3.261909 0.000000 23 O 4.095640 3.744296 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 -1.120469 -1.067715 1.163637 2 6 0 -1.197171 -1.252159 -0.384360 3 6 0 -1.140128 1.197335 0.416340 4 6 0 -1.809977 0.231931 1.431488 5 1 0 -1.359248 -1.960042 1.776144 6 1 0 -0.067470 -0.804755 1.463777 7 1 0 -2.904373 0.085059 1.177539 8 1 0 -1.906687 0.569946 2.486943 9 6 0 -2.159604 -0.287828 -1.093100 10 6 0 -2.170439 1.012357 -0.707224 11 1 0 -0.903228 2.164200 0.905904 12 1 0 -1.504789 -2.285561 -0.657295 13 1 0 -2.750568 -0.695521 -1.919259 14 1 0 -2.815671 1.815426 -1.056226 15 6 0 1.505099 -1.119537 -0.279577 16 8 0 2.319916 0.022799 -0.623316 17 6 0 1.552421 1.100993 -0.109599 18 6 0 0.109828 0.797258 -0.421796 19 6 0 0.161330 -0.724773 -0.850145 20 1 0 -0.093393 1.305257 -1.421172 21 1 0 0.294495 -0.715049 -1.965749 22 8 0 1.994125 -1.807419 0.595118 23 8 0 2.139158 1.933853 0.555125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4084453 0.8026937 0.6729235 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6858927134 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998581 0.042352 0.007707 -0.031343 Ang= 6.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.452203531813E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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 -0.005482085 0.002227492 -0.004784519 2 6 -0.003762724 -0.003813262 -0.000092855 3 6 0.009109417 0.000058027 -0.008989956 4 6 0.004288308 -0.001484238 0.012951707 5 1 0.013651202 0.001066125 -0.002041601 6 1 -0.008652566 0.011297903 0.005224910 7 1 0.000964970 -0.005071405 0.000163596 8 1 -0.017352496 -0.002085063 -0.002875940 9 6 0.006230449 -0.000784716 0.003218245 10 6 -0.000753186 0.008240886 0.004036855 11 1 0.010633667 -0.004131708 -0.006000600 12 1 -0.009461562 0.003071940 -0.001277405 13 1 0.001453482 -0.000141167 0.002450214 14 1 -0.001311559 -0.000001306 -0.001852772 15 6 0.002164548 -0.022928279 -0.000325876 16 8 -0.009428726 -0.009564397 0.017691615 17 6 0.001356404 0.007028417 0.014011816 18 6 -0.001929731 -0.001316285 -0.014628407 19 6 0.006422890 0.000685606 -0.000069439 20 1 -0.008483079 -0.009093540 -0.002043109 21 1 0.005051335 0.009509369 0.002569678 22 8 0.004322269 0.020538018 -0.007406468 23 8 0.000968771 -0.003308418 -0.009929689 ------------------------------------------------------------------- Cartesian Forces: Max 0.022928279 RMS 0.007647157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010416601 RMS 0.004005602 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 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 --- 0.00398 0.00510 0.00925 0.01098 0.01411 Eigenvalues --- 0.01503 0.01701 0.02439 0.02538 0.02703 Eigenvalues --- 0.03208 0.03389 0.03695 0.03819 0.03987 Eigenvalues --- 0.04203 0.04481 0.04578 0.04819 0.05067 Eigenvalues --- 0.05211 0.05927 0.06125 0.06641 0.07042 Eigenvalues --- 0.07699 0.08317 0.09028 0.09506 0.10278 Eigenvalues --- 0.10439 0.10822 0.12373 0.12966 0.14548 Eigenvalues --- 0.16378 0.17148 0.21776 0.24576 0.26444 Eigenvalues --- 0.27344 0.29158 0.30510 0.31442 0.32299 Eigenvalues --- 0.33374 0.34686 0.37559 0.37622 0.37963 Eigenvalues --- 0.38062 0.39432 0.39884 0.40418 0.41027 Eigenvalues --- 0.41717 0.41804 0.42820 0.47981 0.60541 Eigenvalues --- 0.76627 1.33967 1.35175 Eigenvectors required to have negative eigenvalues: D5 D4 D8 D13 D7 1 -0.24268 -0.23317 -0.22474 0.22199 -0.21523 D12 D6 D15 D36 D9 1 0.20311 -0.20273 0.19570 -0.19381 -0.18479 RFO step: Lambda0=3.303313295D-02 Lambda=-2.72343925D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.837 Iteration 1 RMS(Cart)= 0.10999598 RMS(Int)= 0.00957714 Iteration 2 RMS(Cart)= 0.01001239 RMS(Int)= 0.00134515 Iteration 3 RMS(Cart)= 0.00011356 RMS(Int)= 0.00134006 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00134006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94955 -0.00281 0.00000 0.01768 0.01620 2.96575 R2 2.82591 0.00829 0.00000 0.01866 0.01868 2.84459 R3 2.09447 0.00024 0.00000 -0.00599 -0.00599 2.08847 R4 2.12797 0.00531 0.00000 0.02141 0.02141 2.14938 R5 2.90214 0.00343 0.00000 0.00921 0.00965 2.91179 R6 2.10180 -0.00001 0.00000 -0.00327 -0.00327 2.09853 R7 2.89111 -0.00465 0.00000 -0.01077 -0.01188 2.87922 R8 2.93439 0.00484 0.00000 0.06643 0.06738 3.00178 R9 2.90192 0.00030 0.00000 -0.01718 -0.01664 2.88527 R10 2.09634 0.00039 0.00000 -0.00778 -0.00778 2.08856 R11 2.94271 0.00168 0.00000 0.03129 0.03180 2.97451 R12 2.14112 0.00016 0.00000 0.00373 0.00373 2.14485 R13 2.10227 0.00032 0.00000 -0.00601 -0.00601 2.09626 R14 2.56300 0.00107 0.00000 -0.00222 -0.00106 2.56194 R15 2.06836 -0.00033 0.00000 0.00003 0.00003 2.06839 R16 2.05542 -0.00010 0.00000 0.00059 0.00059 2.05601 R17 2.72999 0.00464 0.00000 -0.02121 -0.02132 2.70867 R18 2.85786 -0.00252 0.00000 -0.00800 -0.00838 2.84948 R19 2.29695 -0.00109 0.00000 -0.00028 -0.00028 2.29667 R20 2.68278 -0.00012 0.00000 0.00264 0.00298 2.68577 R21 2.84766 -0.00016 0.00000 -0.00625 -0.00592 2.84174 R22 2.29877 -0.00005 0.00000 -0.00004 -0.00004 2.29874 R23 2.98954 0.00103 0.00000 0.01251 0.01146 3.00100 R24 2.15305 0.00047 0.00000 -0.00074 -0.00074 2.15231 R25 2.12323 0.00068 0.00000 -0.00395 -0.00395 2.11928 A1 1.83142 -0.00052 0.00000 -0.04731 -0.05368 1.77774 A2 2.02903 -0.00093 0.00000 0.02620 0.02922 2.05824 A3 1.91547 -0.00299 0.00000 -0.01429 -0.01549 1.89999 A4 2.09599 -0.00060 0.00000 0.07076 0.07350 2.16950 A5 1.75226 0.00543 0.00000 -0.00923 -0.00931 1.74295 A6 1.81540 0.00021 0.00000 -0.03585 -0.03599 1.77940 A7 1.99796 0.00109 0.00000 0.03364 0.03053 2.02850 A8 1.94633 -0.00043 0.00000 -0.01307 -0.01001 1.93631 A9 1.79013 -0.00461 0.00000 -0.05887 -0.05929 1.73084 A10 1.87218 0.00065 0.00000 -0.01810 -0.01811 1.85407 A11 1.77166 0.00247 0.00000 -0.00917 -0.00818 1.76348 A12 2.08423 0.00109 0.00000 0.07119 0.07113 2.15535 A13 1.68505 0.00039 0.00000 -0.03959 -0.04042 1.64463 A14 1.92355 0.00199 0.00000 0.02703 0.02736 1.95091 A15 2.13933 -0.00784 0.00000 -0.07266 -0.07397 2.06536 A16 2.17871 -0.00085 0.00000 0.06718 0.06775 2.24646 A17 1.68485 0.00366 0.00000 0.02756 0.02559 1.71043 A18 1.86506 0.00155 0.00000 -0.01092 -0.01278 1.85228 A19 1.79705 0.00369 0.00000 -0.03023 -0.03334 1.76370 A20 2.06472 0.00008 0.00000 0.05477 0.05566 2.12038 A21 1.92915 -0.00259 0.00000 -0.00507 -0.00395 1.92520 A22 2.05877 -0.00354 0.00000 -0.00552 -0.00324 2.05554 A23 1.73966 0.00369 0.00000 0.00890 0.00739 1.74705 A24 2.06651 0.00137 0.00000 0.01891 0.01683 2.08334 A25 2.04072 -0.00066 0.00000 -0.01421 -0.01421 2.02650 A26 2.17428 -0.00074 0.00000 -0.00846 -0.00834 2.16594 A27 1.89471 0.00173 0.00000 0.00361 0.00257 1.89728 A28 2.14581 -0.00090 0.00000 0.00199 0.00231 2.14812 A29 2.24112 -0.00077 0.00000 -0.00397 -0.00372 2.23740 A30 1.77724 0.00338 0.00000 0.03996 0.03739 1.81464 A31 1.97339 0.00359 0.00000 0.04483 0.04697 2.02036 A32 2.46023 -0.00694 0.00000 -0.07791 -0.07721 2.38302 A33 1.78188 0.00357 0.00000 0.04600 0.04318 1.82506 A34 1.86449 -0.00065 0.00000 0.00987 0.00737 1.87187 A35 2.04537 0.00067 0.00000 -0.01368 -0.01278 2.03259 A36 2.36450 -0.00001 0.00000 -0.00180 -0.00108 2.36342 A37 2.22073 -0.00606 0.00000 -0.06567 -0.06445 2.15627 A38 2.00319 -0.00015 0.00000 0.04184 0.04072 2.04391 A39 1.78685 0.00354 0.00000 0.05740 0.05690 1.84375 A40 1.79143 0.00355 0.00000 0.01133 0.01128 1.80271 A41 1.83652 0.00061 0.00000 -0.02665 -0.02625 1.81027 A42 1.76937 -0.00053 0.00000 -0.01548 -0.01658 1.75279 A43 2.19463 -0.00487 0.00000 -0.05355 -0.05143 2.14320 A44 1.79293 0.00394 0.00000 -0.02450 -0.02630 1.76663 A45 1.99382 0.00045 0.00000 0.01090 0.01060 2.00442 A46 1.74966 0.00038 0.00000 0.01933 0.01655 1.76621 A47 1.84581 0.00245 0.00000 0.04986 0.04974 1.89554 A48 1.83836 -0.00208 0.00000 -0.00062 0.00052 1.83887 A49 3.72620 0.00110 0.00000 -0.03531 -0.03729 3.68891 A50 1.98973 -0.00131 0.00000 -0.04759 -0.04795 1.94178 D1 -0.21705 -0.00237 0.00000 0.17141 0.17062 -0.04643 D2 -2.34649 -0.00371 0.00000 0.18050 0.17992 -2.16657 D3 1.68589 -0.00163 0.00000 0.14104 0.13872 1.82461 D4 2.14345 -0.00453 0.00000 0.24885 0.24896 2.39241 D5 0.01401 -0.00587 0.00000 0.25794 0.25826 0.27226 D6 -2.23680 -0.00379 0.00000 0.21848 0.21706 -2.01974 D7 -2.08646 -0.00710 0.00000 0.20908 0.20964 -1.87682 D8 2.06728 -0.00845 0.00000 0.21817 0.21893 2.28621 D9 -0.18352 -0.00637 0.00000 0.17871 0.17773 -0.00579 D10 -0.86395 0.00353 0.00000 -0.14643 -0.14415 -1.00810 D11 3.11375 0.00494 0.00000 -0.15418 -0.15236 2.96139 D12 3.09564 0.00598 0.00000 -0.19983 -0.19889 2.89675 D13 0.79016 0.00738 0.00000 -0.20758 -0.20710 0.58306 D14 1.12325 0.00215 0.00000 -0.18041 -0.17962 0.94363 D15 -1.18224 0.00355 0.00000 -0.18816 -0.18783 -1.37007 D16 0.73831 0.00101 0.00000 -0.11622 -0.11880 0.61951 D17 -2.46269 0.00050 0.00000 -0.18304 -0.18443 -2.64712 D18 2.90772 0.00170 0.00000 -0.12385 -0.12498 2.78274 D19 -0.29328 0.00119 0.00000 -0.19068 -0.19061 -0.48389 D20 -1.17584 0.00458 0.00000 -0.05544 -0.05622 -1.23207 D21 1.90634 0.00407 0.00000 -0.12227 -0.12185 1.78449 D22 0.86460 -0.00259 0.00000 -0.00566 -0.00506 0.85954 D23 -1.10387 -0.00389 0.00000 0.01904 0.02079 -1.08309 D24 -3.08501 -0.00395 0.00000 0.02939 0.03112 -3.05389 D25 2.93441 -0.00214 0.00000 0.00665 0.00520 2.93961 D26 0.96594 -0.00344 0.00000 0.03134 0.03104 0.99698 D27 -1.01520 -0.00350 0.00000 0.04169 0.04138 -0.97382 D28 -1.29707 0.00109 0.00000 0.01430 0.01423 -1.28284 D29 3.01765 -0.00021 0.00000 0.03899 0.04008 3.05772 D30 1.03651 -0.00027 0.00000 0.04934 0.05041 1.08692 D31 1.62044 -0.00511 0.00000 0.08742 0.08744 1.70788 D32 -0.36929 -0.00380 0.00000 0.13501 0.13539 -0.23390 D33 -2.35375 -0.00440 0.00000 0.13075 0.13079 -2.22296 D34 -2.37793 -0.00493 0.00000 0.15519 0.15569 -2.22224 D35 1.91553 -0.00362 0.00000 0.20278 0.20364 2.11916 D36 -0.06894 -0.00422 0.00000 0.19852 0.19903 0.13010 D37 -0.16117 -0.00782 0.00000 0.09928 0.09847 -0.06270 D38 -2.15089 -0.00651 0.00000 0.14687 0.14642 -2.00447 D39 2.14783 -0.00711 0.00000 0.14261 0.14182 2.28964 D40 -1.08128 0.00300 0.00000 -0.00205 0.00077 -1.08051 D41 2.00521 0.00411 0.00000 0.02693 0.02845 2.03366 D42 3.10346 0.00046 0.00000 -0.03969 -0.03738 3.06608 D43 -0.09323 0.00157 0.00000 -0.01071 -0.00970 -0.10293 D44 1.08223 -0.00420 0.00000 -0.07944 -0.07869 1.00355 D45 -2.11446 -0.00309 0.00000 -0.05046 -0.05100 -2.16546 D46 -1.68588 0.00717 0.00000 0.02828 0.02765 -1.65823 D47 0.59719 0.00562 0.00000 0.02403 0.02190 0.61910 D48 2.49767 0.00695 0.00000 0.05456 0.05454 2.55221 D49 2.81559 0.00621 0.00000 0.07610 0.07744 2.89303 D50 -1.18452 0.00466 0.00000 0.07185 0.07169 -1.11283 D51 0.71595 0.00598 0.00000 0.10238 0.10433 0.82028 D52 0.55623 0.00476 0.00000 -0.00808 -0.00671 0.54952 D53 2.83930 0.00321 0.00000 -0.01234 -0.01246 2.82684 D54 -1.54341 0.00453 0.00000 0.01820 0.02018 -1.52323 D55 0.00327 0.00028 0.00000 0.04970 0.04969 0.05296 D56 -3.07932 -0.00091 0.00000 0.01840 0.01992 -3.05940 D57 -3.07399 0.00082 0.00000 0.12218 0.12101 -2.95298 D58 0.12661 -0.00037 0.00000 0.09088 0.09123 0.21784 D59 0.91310 -0.00843 0.00000 -0.11003 -0.11004 0.80306 D60 -1.91647 -0.00669 0.00000 -0.10364 -0.10614 -2.02261 D61 -2.72390 0.00499 0.00000 0.14389 0.14578 -2.57812 D62 -0.73508 0.00806 0.00000 0.10021 0.09980 -0.63528 D63 1.17220 0.00667 0.00000 0.12101 0.12254 1.29474 D64 -0.04732 0.00735 0.00000 0.19174 0.19185 0.14453 D65 1.94151 0.01042 0.00000 0.14806 0.14586 2.08737 D66 -2.43440 0.00902 0.00000 0.16886 0.16860 -2.26580 D67 -0.70851 0.00811 0.00000 0.07998 0.08042 -0.62809 D68 2.31268 0.00813 0.00000 0.04206 0.04271 2.35539 D69 2.58907 -0.00459 0.00000 -0.00704 -0.00795 2.58111 D70 0.22890 -0.00241 0.00000 -0.02003 -0.01999 0.20891 D71 -1.61588 -0.00326 0.00000 0.00104 0.00225 -1.61363 D72 -0.39957 -0.00468 0.00000 0.04208 0.04127 -0.35830 D73 -2.75973 -0.00250 0.00000 0.02909 0.02923 -2.73050 D74 1.67867 -0.00335 0.00000 0.05017 0.05147 1.73014 D75 0.10928 -0.00092 0.00000 -0.06861 -0.06777 0.04151 D76 -2.16833 0.00263 0.00000 -0.00724 -0.00720 -2.17553 D77 2.20171 0.00046 0.00000 -0.06761 -0.06731 2.13440 D78 2.58526 -0.00621 0.00000 -0.11268 -0.11156 2.47370 D79 0.30765 -0.00266 0.00000 -0.05131 -0.05099 0.25667 D80 -1.60549 -0.00483 0.00000 -0.11168 -0.11109 -1.71659 D81 -1.80176 -0.00470 0.00000 -0.14251 -0.14137 -1.94314 D82 2.20382 -0.00114 0.00000 -0.08114 -0.08081 2.12301 D83 0.29067 -0.00331 0.00000 -0.14150 -0.14091 0.14976 Item Value Threshold Converged? Maximum Force 0.010417 0.000450 NO RMS Force 0.004006 0.000300 NO Maximum Displacement 0.757894 0.001800 NO RMS Displacement 0.112232 0.001200 NO Predicted change in Energy= 9.167431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045954 0.589838 1.224363 2 6 0 1.543316 1.271097 -0.099101 3 6 0 1.424673 -1.329903 -0.145724 4 6 0 1.852181 -0.681251 1.239819 5 1 0 0.880888 1.233480 2.107475 6 1 0 0.007670 0.159883 1.048878 7 1 0 2.937804 -0.352219 1.202387 8 1 0 1.879104 -1.339505 2.132290 9 6 0 2.653003 0.530960 -0.870481 10 6 0 2.657270 -0.824586 -0.891741 11 1 0 1.070658 -2.369315 -0.020009 12 1 0 1.932581 2.291546 0.101777 13 1 0 3.322240 1.156183 -1.469853 14 1 0 3.401815 -1.488241 -1.326414 15 6 0 -1.079298 1.282062 -0.552669 16 8 0 -1.854341 0.262589 -1.196506 17 6 0 -1.132761 -0.938599 -0.958998 18 6 0 0.330825 -0.596714 -1.008011 19 6 0 0.335702 0.991172 -0.984948 20 1 0 0.616713 -0.787987 -2.093783 21 1 0 0.454150 1.303441 -2.055536 22 8 0 -1.618753 1.846590 0.378650 23 8 0 -1.785913 -1.902739 -0.607502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569407 0.000000 3 C 2.388717 2.604122 0.000000 4 C 1.505293 2.387418 1.588471 0.000000 5 H 1.105173 2.304170 3.455942 2.315692 0.000000 6 H 1.137405 2.216046 2.377906 2.036219 1.742339 7 H 2.113539 2.504720 2.250074 1.135006 2.750368 8 H 2.289287 3.450667 2.322918 1.109292 2.759946 9 C 2.640917 1.540855 2.344542 2.562057 3.535837 10 C 3.012446 2.502211 1.526821 2.283038 4.048019 11 H 3.210242 3.671820 1.105219 2.246665 4.188356 12 H 2.223087 1.110494 3.665258 3.184199 2.499677 13 H 3.572258 2.248719 3.396277 3.588810 4.331680 14 H 4.046598 3.546021 2.308288 3.104537 5.055139 15 C 2.855471 2.661568 3.641131 3.957421 3.304701 16 O 3.792019 3.710183 3.793693 4.534845 4.397772 17 C 3.442381 3.575411 2.712011 3.716302 4.263328 18 C 2.627319 2.405196 1.574042 2.715586 3.654918 19 C 2.355119 1.523619 2.697693 3.169589 3.149447 20 H 3.618389 3.012835 2.177477 3.556779 4.669762 21 H 3.408401 2.239412 3.394672 4.093025 4.185410 22 O 3.065178 3.249325 4.430295 4.379380 3.100474 23 O 4.193822 4.627685 3.293820 4.259150 4.931409 6 7 8 9 10 6 H 0.000000 7 H 2.978506 0.000000 8 H 2.631390 1.720552 0.000000 9 C 3.289289 2.271100 3.621352 0.000000 10 C 3.428638 2.164994 3.164719 1.355720 0.000000 11 H 2.944369 3.008182 2.519223 3.411556 2.379799 12 H 3.024280 3.035013 4.160574 2.136341 3.350004 13 H 4.280536 3.092561 4.613733 1.094545 2.167912 14 H 4.458537 2.810816 3.781985 2.201311 1.087992 15 C 2.237350 4.678483 4.778468 3.820369 4.302891 16 O 2.918798 5.394194 5.252257 4.527081 4.650749 17 C 2.557110 4.645958 4.334526 4.061951 3.792342 18 C 2.215324 3.426656 3.579161 2.585164 2.340467 19 C 2.221507 3.655143 4.187042 2.365329 2.948787 20 H 3.338519 4.054885 4.444940 2.717088 2.368568 21 H 3.338331 4.418575 5.153013 2.614581 3.276683 22 O 2.437095 5.125964 5.045934 4.641024 5.199369 23 O 3.196083 5.290871 4.610428 5.069125 4.580948 11 12 13 14 15 11 H 0.000000 12 H 4.741452 0.000000 13 H 4.427280 2.385419 0.000000 14 H 2.813766 4.299438 2.649506 0.000000 15 C 4.270666 3.243266 4.497844 5.324813 0.000000 16 O 4.106907 4.488094 5.260249 5.541612 1.433368 17 C 2.789929 4.577707 4.949355 4.582519 2.258163 18 C 2.160003 3.484150 3.497786 3.213593 2.392819 19 C 3.572694 2.328512 3.030144 3.957921 1.507881 20 H 2.647112 4.004437 3.389536 2.972541 3.088137 21 H 4.244124 2.795731 2.930981 4.124783 2.147214 22 O 5.016544 3.589794 5.320435 6.263740 1.215343 23 O 2.953446 5.649983 6.016135 5.253682 3.262709 16 17 18 19 20 16 O 0.000000 17 C 1.421246 0.000000 18 C 2.355607 1.503786 0.000000 19 C 2.317731 2.425092 1.588061 0.000000 20 H 2.831064 2.090713 1.138955 2.115157 0.000000 21 H 2.674030 2.957605 2.173271 1.121473 2.098085 22 O 2.246259 3.127742 3.419564 2.532002 4.248674 23 O 2.245051 1.216439 2.519264 3.608107 3.037156 21 22 23 21 H 0.000000 22 O 3.243023 0.000000 23 O 4.170645 3.880452 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862386 -0.940155 1.248989 2 6 0 -1.114513 -1.308563 -0.255586 3 6 0 -1.203385 1.231091 0.313370 4 6 0 -1.764086 0.251370 1.430958 5 1 0 -0.769099 -1.767420 1.975857 6 1 0 0.151576 -0.432624 1.338343 7 1 0 -2.803552 -0.109692 1.152774 8 1 0 -1.967915 0.675726 2.435400 9 6 0 -2.163489 -0.458578 -0.998155 10 6 0 -2.275467 0.861178 -0.708875 11 1 0 -0.956254 2.225910 0.726613 12 1 0 -1.443177 -2.364545 -0.355976 13 1 0 -2.690030 -0.953403 -1.820305 14 1 0 -3.004391 1.573753 -1.089181 15 6 0 1.537682 -1.088212 -0.290966 16 8 0 2.308486 0.090550 -0.557286 17 6 0 1.465315 1.165265 -0.164870 18 6 0 0.055449 0.776802 -0.515223 19 6 0 0.177128 -0.769182 -0.857373 20 1 0 -0.092102 1.207954 -1.559040 21 1 0 0.233864 -0.822249 -1.976152 22 8 0 1.987362 -1.832707 0.557900 23 8 0 1.982601 2.047218 0.494143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3948412 0.8302559 0.6821199 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 475.4847919647 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999373 0.026275 -0.010085 -0.021463 Ang= 4.06 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) = -0.290336678387E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 0.002445591 -0.012550147 -0.004837413 2 6 -0.003537474 -0.003510533 0.001012295 3 6 0.008700862 0.024699961 0.003965201 4 6 -0.004554770 -0.001512068 0.010573634 5 1 0.018540554 0.002810189 0.001350694 6 1 -0.005925077 0.010032173 0.015158991 7 1 0.001402200 -0.007801231 0.005778488 8 1 -0.019085386 -0.002912233 -0.002173577 9 6 0.003999185 0.002561157 -0.001013936 10 6 -0.008313024 0.002976925 -0.008182327 11 1 0.013726750 -0.004710137 -0.005107069 12 1 -0.011875101 0.005262503 -0.003600109 13 1 0.004059944 0.000493382 0.005053952 14 1 -0.001102143 0.000013823 -0.002199397 15 6 0.005698493 -0.024082311 0.001706137 16 8 -0.008948781 -0.004149330 0.016210686 17 6 0.001091132 0.015162560 0.020002658 18 6 -0.002072251 -0.011992288 -0.025946981 19 6 0.008426383 -0.001850574 -0.011366824 20 1 -0.000123045 -0.010741373 0.002925041 21 1 0.002456135 0.009853755 0.002912575 22 8 -0.004454562 0.016363128 -0.011104790 23 8 -0.000555614 -0.004417331 -0.011117929 ------------------------------------------------------------------- Cartesian Forces: Max 0.025946981 RMS 0.009554189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012655816 RMS 0.004280880 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 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 --- 0.00337 0.00624 0.00913 0.01102 0.01415 Eigenvalues --- 0.01523 0.01700 0.02447 0.02546 0.02719 Eigenvalues --- 0.03218 0.03418 0.03728 0.03841 0.04089 Eigenvalues --- 0.04157 0.04453 0.04587 0.04786 0.05064 Eigenvalues --- 0.05221 0.05941 0.06061 0.06701 0.07024 Eigenvalues --- 0.07633 0.08314 0.09025 0.09869 0.10264 Eigenvalues --- 0.10449 0.10840 0.12333 0.13258 0.14554 Eigenvalues --- 0.16448 0.17080 0.21996 0.24598 0.26366 Eigenvalues --- 0.27654 0.29160 0.30659 0.31654 0.32299 Eigenvalues --- 0.33250 0.34753 0.37595 0.37697 0.38006 Eigenvalues --- 0.38218 0.39543 0.39924 0.40480 0.41313 Eigenvalues --- 0.41740 0.41819 0.42808 0.48038 0.60626 Eigenvalues --- 0.76441 1.34013 1.35178 Eigenvectors required to have negative eigenvalues: D5 D4 D13 D8 D36 1 -0.25998 -0.23507 0.22092 -0.21338 -0.19384 D6 D7 D19 D35 D12 1 -0.19225 -0.18847 0.18030 -0.17384 0.17135 RFO step: Lambda0=3.911442793D-02 Lambda=-2.06946433D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.07060079 RMS(Int)= 0.00629700 Iteration 2 RMS(Cart)= 0.00590331 RMS(Int)= 0.00134886 Iteration 3 RMS(Cart)= 0.00004913 RMS(Int)= 0.00134795 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00134795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96575 0.01005 0.00000 0.03665 0.03631 3.00206 R2 2.84459 -0.00411 0.00000 -0.05337 -0.05477 2.78982 R3 2.08847 -0.00005 0.00000 -0.00235 -0.00235 2.08613 R4 2.14938 -0.00072 0.00000 0.01405 0.01405 2.16343 R5 2.91179 0.00187 0.00000 0.03202 0.03027 2.94206 R6 2.09853 0.00002 0.00000 -0.00452 -0.00452 2.09401 R7 2.87922 0.00359 0.00000 0.01514 0.01607 2.89529 R8 3.00178 0.00353 0.00000 -0.03468 -0.03519 2.96658 R9 2.88527 -0.00070 0.00000 0.00059 0.00286 2.88813 R10 2.08856 -0.00055 0.00000 0.00187 0.00187 2.09043 R11 2.97451 -0.00129 0.00000 0.03619 0.03562 3.01013 R12 2.14485 -0.00111 0.00000 0.00474 0.00474 2.14959 R13 2.09626 -0.00048 0.00000 -0.00474 -0.00474 2.09152 R14 2.56194 0.00021 0.00000 0.01739 0.01808 2.58002 R15 2.06839 0.00000 0.00000 -0.00080 -0.00080 2.06759 R16 2.05601 0.00012 0.00000 -0.00208 -0.00208 2.05393 R17 2.70867 -0.00149 0.00000 -0.00106 -0.00074 2.70794 R18 2.84948 0.00172 0.00000 -0.01489 -0.01505 2.83443 R19 2.29667 0.00107 0.00000 0.00254 0.00254 2.29921 R20 2.68577 -0.00163 0.00000 -0.00019 0.00016 2.68593 R21 2.84174 0.00251 0.00000 -0.00751 -0.00755 2.83419 R22 2.29874 0.00059 0.00000 0.00347 0.00347 2.30221 R23 3.00100 0.00290 0.00000 0.00758 0.00795 3.00895 R24 2.15231 -0.00102 0.00000 -0.01115 -0.01115 2.14116 R25 2.11928 0.00022 0.00000 -0.00528 -0.00528 2.11399 A1 1.77774 0.00374 0.00000 0.01403 0.01170 1.78944 A2 2.05824 -0.00104 0.00000 0.00378 -0.00046 2.05778 A3 1.89999 0.00132 0.00000 0.00568 0.00581 1.90579 A4 2.16950 -0.00201 0.00000 0.07441 0.07300 2.24249 A5 1.74295 -0.00057 0.00000 -0.04182 -0.04045 1.70250 A6 1.77940 -0.00132 0.00000 -0.07463 -0.07292 1.70648 A7 2.02850 -0.00052 0.00000 0.02587 0.02611 2.05461 A8 1.93631 -0.00235 0.00000 -0.03110 -0.03469 1.90162 A9 1.73084 0.00657 0.00000 0.02931 0.02970 1.76054 A10 1.85407 0.00269 0.00000 -0.02559 -0.02177 1.83231 A11 1.76348 -0.00555 0.00000 -0.07122 -0.07188 1.69160 A12 2.15535 -0.00117 0.00000 0.07971 0.07951 2.23486 A13 1.64463 0.00763 0.00000 0.05992 0.06024 1.70488 A14 1.95091 -0.00416 0.00000 -0.03437 -0.03618 1.91473 A15 2.06536 0.00413 0.00000 0.05711 0.05767 2.12303 A16 2.24646 -0.00249 0.00000 0.04246 0.04040 2.28686 A17 1.71043 -0.00484 0.00000 -0.05426 -0.05553 1.65490 A18 1.85228 0.00071 0.00000 -0.04944 -0.04679 1.80550 A19 1.76370 0.00219 0.00000 -0.04196 -0.04239 1.72132 A20 2.12038 -0.00186 0.00000 0.04690 0.04608 2.16647 A21 1.92520 0.00141 0.00000 0.01931 0.01953 1.94473 A22 2.05554 0.00165 0.00000 0.05739 0.05638 2.11191 A23 1.74705 -0.00171 0.00000 -0.05619 -0.05616 1.69089 A24 2.08334 -0.00072 0.00000 -0.00751 -0.01165 2.07170 A25 2.02650 0.00023 0.00000 -0.00927 -0.00900 2.01750 A26 2.16594 0.00063 0.00000 0.00760 0.00819 2.17414 A27 1.89728 0.00061 0.00000 -0.03692 -0.03662 1.86066 A28 2.14812 -0.00021 0.00000 0.02426 0.02401 2.17214 A29 2.23740 -0.00044 0.00000 0.01307 0.01291 2.25031 A30 1.81464 0.00499 0.00000 0.01443 0.01334 1.82797 A31 2.02036 -0.00549 0.00000 0.00038 -0.00119 2.01917 A32 2.38302 0.00208 0.00000 0.01661 0.01524 2.39826 A33 1.82506 -0.00144 0.00000 -0.00840 -0.00773 1.81733 A34 1.87187 0.00325 0.00000 0.00414 0.00425 1.87612 A35 2.03259 -0.00196 0.00000 0.00031 0.00021 2.03279 A36 2.36342 -0.00069 0.00000 -0.00340 -0.00341 2.36001 A37 2.15627 -0.00090 0.00000 -0.03845 -0.03688 2.11939 A38 2.04391 -0.00106 0.00000 -0.00531 -0.00733 2.03658 A39 1.84375 -0.00203 0.00000 -0.03853 -0.03844 1.80531 A40 1.80271 -0.00115 0.00000 0.00243 0.00155 1.80426 A41 1.81027 0.00272 0.00000 0.06631 0.06553 1.87580 A42 1.75279 0.00411 0.00000 0.03908 0.03870 1.79150 A43 2.14320 0.00112 0.00000 -0.00884 -0.01039 2.13281 A44 1.76663 0.00004 0.00000 -0.03412 -0.03461 1.73201 A45 2.00442 -0.00041 0.00000 -0.01645 -0.01498 1.98943 A46 1.76621 -0.00128 0.00000 -0.00854 -0.00717 1.75904 A47 1.89554 -0.00128 0.00000 0.03169 0.03157 1.92711 A48 1.83887 0.00220 0.00000 0.03938 0.03734 1.87621 A49 3.68891 0.00360 0.00000 -0.02265 -0.02286 3.66605 A50 1.94178 -0.00068 0.00000 -0.04943 -0.04936 1.89242 D1 -0.04643 -0.00565 0.00000 0.09624 0.09777 0.05134 D2 -2.16657 -0.00696 0.00000 0.13646 0.13586 -2.03071 D3 1.82461 -0.00853 0.00000 0.03851 0.03943 1.86404 D4 2.39241 -0.00560 0.00000 0.22481 0.22518 2.61760 D5 0.27226 -0.00691 0.00000 0.26503 0.26328 0.53554 D6 -2.01974 -0.00849 0.00000 0.16708 0.16685 -1.85289 D7 -1.87682 -0.00696 0.00000 0.13478 0.13576 -1.74106 D8 2.28621 -0.00828 0.00000 0.17500 0.17386 2.46007 D9 -0.00579 -0.00985 0.00000 0.07705 0.07743 0.07164 D10 -1.00810 0.01041 0.00000 -0.01685 -0.01604 -1.02415 D11 2.96139 0.00736 0.00000 -0.09563 -0.09466 2.86673 D12 2.89675 0.00957 0.00000 -0.11542 -0.11779 2.77896 D13 0.58306 0.00652 0.00000 -0.19420 -0.19641 0.38665 D14 0.94363 0.01266 0.00000 -0.01941 -0.01887 0.92475 D15 -1.37007 0.00961 0.00000 -0.09818 -0.09749 -1.46756 D16 0.61951 0.00295 0.00000 -0.12939 -0.12847 0.49104 D17 -2.64712 0.00415 0.00000 -0.20609 -0.20637 -2.85349 D18 2.78274 0.00164 0.00000 -0.17259 -0.17348 2.60926 D19 -0.48389 0.00284 0.00000 -0.24929 -0.25138 -0.73527 D20 -1.23207 -0.00138 0.00000 -0.13201 -0.12984 -1.36190 D21 1.78449 -0.00018 0.00000 -0.20871 -0.20774 1.57675 D22 0.85954 0.00105 0.00000 -0.02749 -0.02732 0.83222 D23 -1.08309 0.00213 0.00000 0.01376 0.01194 -1.07115 D24 -3.05389 -0.00031 0.00000 -0.00578 -0.00590 -3.05979 D25 2.93961 0.00093 0.00000 -0.01178 -0.01247 2.92714 D26 0.99698 0.00201 0.00000 0.02947 0.02679 1.02377 D27 -0.97382 -0.00044 0.00000 0.00993 0.00895 -0.96488 D28 -1.28284 -0.00090 0.00000 -0.06087 -0.06264 -1.34548 D29 3.05772 0.00017 0.00000 -0.01962 -0.02339 3.03433 D30 1.08692 -0.00227 0.00000 -0.03916 -0.04123 1.04569 D31 1.70788 -0.00684 0.00000 0.03080 0.03244 1.74033 D32 -0.23390 -0.00616 0.00000 0.08022 0.08180 -0.15209 D33 -2.22296 -0.00604 0.00000 0.10220 0.10383 -2.11913 D34 -2.22224 -0.00702 0.00000 0.10216 0.10109 -2.12115 D35 2.11916 -0.00633 0.00000 0.15158 0.15045 2.26962 D36 0.13010 -0.00622 0.00000 0.17355 0.17248 0.30258 D37 -0.06270 -0.00634 0.00000 0.04884 0.04851 -0.01419 D38 -2.00447 -0.00566 0.00000 0.09826 0.09786 -1.90661 D39 2.28964 -0.00554 0.00000 0.12024 0.11989 2.40953 D40 -1.08051 0.00070 0.00000 -0.05312 -0.05401 -1.13452 D41 2.03366 -0.00085 0.00000 -0.03832 -0.03854 1.99512 D42 3.06608 0.00045 0.00000 -0.08958 -0.09275 2.97333 D43 -0.10293 -0.00109 0.00000 -0.07478 -0.07729 -0.18022 D44 1.00355 0.00568 0.00000 0.00856 0.00625 1.00980 D45 -2.16546 0.00413 0.00000 0.02337 0.02172 -2.14374 D46 -1.65823 0.00776 0.00000 0.00523 0.00518 -1.65305 D47 0.61910 0.00327 0.00000 -0.04516 -0.04442 0.57468 D48 2.55221 0.00647 0.00000 -0.02500 -0.02557 2.52664 D49 2.89303 0.00072 0.00000 -0.04648 -0.04478 2.84825 D50 -1.11283 -0.00377 0.00000 -0.09687 -0.09438 -1.20721 D51 0.82028 -0.00057 0.00000 -0.07671 -0.07553 0.74475 D52 0.54952 0.00585 0.00000 -0.04213 -0.04394 0.50558 D53 2.82684 0.00136 0.00000 -0.09252 -0.09353 2.73331 D54 -1.52323 0.00455 0.00000 -0.07236 -0.07469 -1.59792 D55 0.05296 -0.00198 0.00000 0.06978 0.06718 0.12014 D56 -3.05940 -0.00033 0.00000 0.05384 0.05062 -3.00878 D57 -2.95298 -0.00324 0.00000 0.15439 0.15411 -2.79887 D58 0.21784 -0.00159 0.00000 0.13845 0.13754 0.35539 D59 0.80306 -0.00442 0.00000 -0.00257 -0.00300 0.80006 D60 -2.02261 -0.00875 0.00000 -0.07892 -0.07865 -2.10125 D61 -2.57812 0.00494 0.00000 0.05460 0.05449 -2.52363 D62 -0.63528 0.00454 0.00000 0.00037 0.00089 -0.63439 D63 1.29474 0.00599 0.00000 0.05099 0.05047 1.34521 D64 0.14453 0.00868 0.00000 0.15089 0.15099 0.29552 D65 2.08737 0.00827 0.00000 0.09665 0.09739 2.18475 D66 -2.26580 0.00972 0.00000 0.14727 0.14698 -2.11882 D67 -0.62809 0.00239 0.00000 0.00832 0.00784 -0.62025 D68 2.35539 0.00537 0.00000 0.01335 0.01294 2.36833 D69 2.58111 -0.00237 0.00000 -0.04651 -0.04621 2.53490 D70 0.20891 0.00160 0.00000 -0.00167 -0.00130 0.20761 D71 -1.61363 -0.00329 0.00000 -0.06474 -0.06556 -1.67919 D72 -0.35830 -0.00615 0.00000 -0.05371 -0.05347 -0.41176 D73 -2.73050 -0.00218 0.00000 -0.00887 -0.00856 -2.73906 D74 1.73014 -0.00707 0.00000 -0.07195 -0.07282 1.65733 D75 0.04151 -0.00018 0.00000 0.03166 0.03022 0.07173 D76 -2.17553 -0.00091 0.00000 0.05830 0.05701 -2.11851 D77 2.13440 0.00024 0.00000 0.01399 0.01233 2.14674 D78 2.47370 -0.00375 0.00000 -0.02763 -0.02812 2.44558 D79 0.25667 -0.00449 0.00000 -0.00100 -0.00133 0.25534 D80 -1.71659 -0.00333 0.00000 -0.04531 -0.04601 -1.76260 D81 -1.94314 0.00008 0.00000 0.05520 0.05501 -1.88813 D82 2.12301 -0.00066 0.00000 0.08184 0.08180 2.20481 D83 0.14976 0.00050 0.00000 0.03753 0.03711 0.18688 Item Value Threshold Converged? Maximum Force 0.012656 0.000450 NO RMS Force 0.004281 0.000300 NO Maximum Displacement 0.381346 0.001800 NO RMS Displacement 0.073192 0.001200 NO Predicted change in Energy= 1.740449D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043836 0.541032 1.255818 2 6 0 1.544790 1.259832 -0.069360 3 6 0 1.425119 -1.294559 -0.094811 4 6 0 1.864084 -0.686110 1.284147 5 1 0 0.730037 1.177291 2.101614 6 1 0 0.033439 0.041883 1.054321 7 1 0 2.932031 -0.296351 1.245243 8 1 0 1.989819 -1.328527 2.176596 9 6 0 2.603352 0.519888 -0.938713 10 6 0 2.636170 -0.844730 -0.911396 11 1 0 0.987789 -2.298369 0.062688 12 1 0 2.019627 2.223712 0.201473 13 1 0 3.129315 1.138970 -1.671653 14 1 0 3.363612 -1.519472 -1.355113 15 6 0 -1.063562 1.287838 -0.561389 16 8 0 -1.838811 0.266968 -1.201889 17 6 0 -1.098116 -0.924715 -0.975073 18 6 0 0.357592 -0.567528 -1.027072 19 6 0 0.347616 1.024406 -0.996044 20 1 0 0.726023 -0.792894 -2.074584 21 1 0 0.506407 1.382273 -2.043974 22 8 0 -1.628170 1.900761 0.325107 23 8 0 -1.736521 -1.903816 -0.631570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588624 0.000000 3 C 2.310621 2.557320 0.000000 4 C 1.476308 2.391782 1.569848 0.000000 5 H 1.103932 2.320294 3.378974 2.329502 0.000000 6 H 1.144838 2.242819 2.245742 1.983445 1.694468 7 H 2.065575 2.464614 2.250099 1.137513 2.784559 8 H 2.288660 3.455716 2.340796 1.106786 2.805672 9 C 2.692305 1.556871 2.322202 2.634778 3.631126 10 C 3.025339 2.515813 1.528333 2.332742 4.098797 11 H 3.080406 3.603954 1.106209 2.204367 4.037805 12 H 2.212515 1.108100 3.580427 3.108608 2.523604 13 H 3.643740 2.256695 3.363447 3.697090 4.471638 14 H 4.055120 3.561714 2.323080 3.147820 5.114412 15 C 2.881161 2.654502 3.616629 3.984167 3.212601 16 O 3.798038 3.703669 3.783812 4.560720 4.282617 17 C 3.422462 3.546479 2.697844 3.733046 4.150491 18 C 2.628959 2.380315 1.592891 2.761397 3.601637 19 C 2.406088 1.532122 2.711242 3.228747 3.124918 20 H 3.601658 2.984123 2.158682 3.547909 4.617605 21 H 3.447484 2.234353 3.436379 4.147033 4.156673 22 O 3.139220 3.260992 4.439479 4.450561 3.039823 23 O 4.155707 4.592576 3.264242 4.256422 4.800773 6 7 8 9 10 6 H 0.000000 7 H 2.924498 0.000000 8 H 2.639120 1.679455 0.000000 9 C 3.287115 2.354557 3.673991 0.000000 10 C 3.379990 2.244848 3.191790 1.365285 0.000000 11 H 2.714941 3.030939 2.532442 3.399327 2.403969 12 H 3.071265 2.876222 4.064530 2.131614 3.321737 13 H 4.268370 3.256893 4.711264 1.094121 2.180882 14 H 4.396960 2.905881 3.794303 2.215936 1.086892 15 C 2.316534 4.662439 4.864675 3.765419 4.284667 16 O 2.940487 5.391356 5.349596 4.457135 4.620142 17 C 2.516578 4.643999 4.430736 3.973546 3.735685 18 C 2.192864 3.444516 3.675157 2.496742 2.298291 19 C 2.295224 3.667011 4.277706 2.312179 2.956064 20 H 3.311581 4.016750 4.467283 2.556944 2.237042 21 H 3.408779 4.418187 5.230885 2.522398 3.283012 22 O 2.597714 5.144840 5.190968 4.627076 5.220273 23 O 3.124217 5.282210 4.701315 4.980279 4.507815 11 12 13 14 15 11 H 0.000000 12 H 4.640385 0.000000 13 H 4.405607 2.432422 0.000000 14 H 2.874261 4.270911 2.687453 0.000000 15 C 4.178325 3.311174 4.339938 5.301967 0.000000 16 O 4.021167 4.548167 5.065900 5.502731 1.432979 17 C 2.704602 4.584449 4.755543 4.517209 2.251160 18 C 2.140220 3.473141 3.318142 3.170168 2.383049 19 C 3.545641 2.380757 2.864860 3.961878 1.499915 20 H 2.627339 3.994216 3.109704 2.828857 3.133978 21 H 4.268124 2.835470 2.660351 4.130166 2.161430 22 O 4.954271 3.664151 5.215461 6.280049 1.216689 23 O 2.838932 5.642614 5.832381 5.165519 3.262584 16 17 18 19 20 16 O 0.000000 17 C 1.421332 0.000000 18 C 2.356084 1.499790 0.000000 19 C 2.323047 2.426860 1.592267 0.000000 20 H 2.909171 2.133959 1.133054 2.146862 0.000000 21 H 2.730029 3.006532 2.204077 1.118678 2.186440 22 O 2.246190 3.155113 3.444428 2.533213 4.307728 23 O 2.246782 1.218275 2.515432 3.612610 3.062770 21 22 23 21 H 0.000000 22 O 3.230757 0.000000 23 O 4.221846 3.924509 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863427 -0.909887 1.288897 2 6 0 -1.083281 -1.326575 -0.228258 3 6 0 -1.235596 1.162690 0.337642 4 6 0 -1.805595 0.214956 1.451790 5 1 0 -0.611594 -1.705286 2.011798 6 1 0 0.106274 -0.307765 1.377115 7 1 0 -2.808106 -0.228107 1.147483 8 1 0 -2.129834 0.616599 2.430834 9 6 0 -2.075010 -0.477204 -1.076130 10 6 0 -2.257546 0.836138 -0.750835 11 1 0 -0.936431 2.128415 0.786612 12 1 0 -1.486845 -2.357976 -0.263396 13 1 0 -2.417583 -0.939698 -2.006637 14 1 0 -2.979571 1.544394 -1.148815 15 6 0 1.556945 -1.054442 -0.267378 16 8 0 2.304355 0.140986 -0.523813 17 6 0 1.414897 1.189891 -0.164863 18 6 0 0.029576 0.754381 -0.539813 19 6 0 0.205398 -0.794654 -0.863681 20 1 0 -0.202157 1.195775 -1.557302 21 1 0 0.242351 -0.903574 -1.976430 22 8 0 2.046867 -1.819361 0.542072 23 8 0 1.886946 2.101557 0.491055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3772099 0.8339410 0.6898373 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 475.7320174838 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.001631 0.005304 -0.011305 Ang= 1.44 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) = -0.448927989419E-02 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022422888 0.008379944 -0.014619726 2 6 -0.001927782 -0.011853441 -0.001425431 3 6 0.010861592 0.001469512 -0.010174452 4 6 0.019586741 0.002926921 0.004855415 5 1 0.024062505 0.006866023 0.005399738 6 1 -0.010624854 0.014788090 0.010002354 7 1 0.005021919 -0.008678171 -0.000973535 8 1 -0.023976228 -0.007980712 -0.000851722 9 6 0.009984441 -0.008657768 0.009042481 10 6 -0.003905790 0.015522124 0.005149752 11 1 0.016089216 -0.009104333 -0.007040413 12 1 -0.014793108 0.009038017 -0.005710893 13 1 0.007830631 0.001008439 0.007562813 14 1 -0.002320112 0.000067050 -0.002773947 15 6 -0.002788576 -0.013263452 -0.000039715 16 8 -0.005334501 -0.005499901 0.018778430 17 6 -0.003295132 0.011256962 0.014983829 18 6 -0.005620593 -0.011277705 -0.016399108 19 6 0.011228619 -0.003740787 0.005969997 20 1 -0.007763348 -0.008229233 -0.001170566 21 1 -0.000421724 0.007431610 0.002206189 22 8 -0.000629390 0.010983676 -0.011520135 23 8 0.001158361 -0.001452863 -0.011251355 ------------------------------------------------------------------- Cartesian Forces: Max 0.024062505 RMS 0.010021923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020078159 RMS 0.005017663 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 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 --- 0.00122 0.00555 0.00949 0.01092 0.01412 Eigenvalues --- 0.01540 0.01700 0.02440 0.02561 0.02717 Eigenvalues --- 0.03212 0.03448 0.03733 0.03801 0.04057 Eigenvalues --- 0.04138 0.04450 0.04589 0.04777 0.05032 Eigenvalues --- 0.05208 0.05846 0.06023 0.06787 0.07042 Eigenvalues --- 0.07597 0.08321 0.08940 0.09787 0.10261 Eigenvalues --- 0.10590 0.11106 0.12689 0.13849 0.14609 Eigenvalues --- 0.16648 0.17007 0.21925 0.24497 0.26355 Eigenvalues --- 0.27699 0.29244 0.30641 0.31643 0.32299 Eigenvalues --- 0.33720 0.34733 0.37590 0.37713 0.37996 Eigenvalues --- 0.38291 0.39552 0.39944 0.40495 0.41412 Eigenvalues --- 0.41743 0.41826 0.42793 0.48018 0.60646 Eigenvalues --- 0.76223 1.34014 1.35187 Eigenvectors required to have negative eigenvalues: D19 D5 D36 D58 D17 1 -0.22322 0.21454 0.19692 0.19255 -0.19185 D57 D8 D35 D6 D13 1 0.18176 0.17542 0.17344 0.16155 -0.15904 RFO step: Lambda0=2.384566952D-02 Lambda=-4.12640481D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.07989500 RMS(Int)= 0.01465640 Iteration 2 RMS(Cart)= 0.01191651 RMS(Int)= 0.00126294 Iteration 3 RMS(Cart)= 0.00038857 RMS(Int)= 0.00119919 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00119919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00206 -0.00833 0.00000 -0.02324 -0.02409 2.97798 R2 2.78982 0.02008 0.00000 0.07214 0.07136 2.86117 R3 2.08613 0.00125 0.00000 0.00247 0.00247 2.08860 R4 2.16343 0.00117 0.00000 0.00300 0.00300 2.16643 R5 2.94206 0.00505 0.00000 0.01633 0.01677 2.95883 R6 2.09401 0.00013 0.00000 0.00272 0.00272 2.09672 R7 2.89529 0.00026 0.00000 -0.01991 -0.02186 2.87343 R8 2.96658 0.00326 0.00000 0.05301 0.05376 3.02035 R9 2.88813 -0.00337 0.00000 -0.03990 -0.04009 2.84804 R10 2.09043 0.00090 0.00000 -0.00277 -0.00277 2.08766 R11 3.01013 0.00622 0.00000 0.04555 0.04763 3.05775 R12 2.14959 0.00177 0.00000 0.00899 0.00899 2.15858 R13 2.09152 0.00122 0.00000 -0.00526 -0.00526 2.08626 R14 2.58002 -0.00530 0.00000 -0.02204 -0.02195 2.55806 R15 2.06759 -0.00073 0.00000 -0.00012 -0.00012 2.06747 R16 2.05393 -0.00046 0.00000 0.00063 0.00063 2.05456 R17 2.70794 -0.00021 0.00000 -0.02988 -0.03035 2.67758 R18 2.83443 0.00409 0.00000 0.01622 0.01589 2.85031 R19 2.29921 -0.00257 0.00000 -0.00166 -0.00166 2.29755 R20 2.68593 -0.00131 0.00000 -0.03063 -0.03029 2.65564 R21 2.83419 0.00320 0.00000 -0.00468 -0.00421 2.82998 R22 2.30221 -0.00261 0.00000 0.00154 0.00154 2.30374 R23 3.00895 0.00546 0.00000 0.01676 0.01702 3.02597 R24 2.14116 0.00019 0.00000 -0.01083 -0.01083 2.13034 R25 2.11399 0.00025 0.00000 -0.00041 -0.00041 2.11358 A1 1.78944 -0.00420 0.00000 -0.04751 -0.04784 1.74160 A2 2.05778 0.00032 0.00000 0.01407 0.01438 2.07216 A3 1.90579 0.00078 0.00000 0.04262 0.04279 1.94859 A4 2.24249 0.00043 0.00000 0.04231 0.04307 2.28556 A5 1.70250 0.00588 0.00000 0.01384 0.01429 1.71679 A6 1.70648 -0.00103 0.00000 -0.05671 -0.05663 1.64985 A7 2.05461 -0.00005 0.00000 0.01590 0.01779 2.07240 A8 1.90162 -0.00048 0.00000 -0.00102 -0.00003 1.90159 A9 1.76054 -0.00404 0.00000 -0.05634 -0.05755 1.70299 A10 1.83231 -0.00005 0.00000 -0.06090 -0.06247 1.76984 A11 1.69160 0.00553 0.00000 0.05839 0.05718 1.74878 A12 2.23486 -0.00037 0.00000 0.05665 0.05848 2.29334 A13 1.70488 -0.00482 0.00000 -0.03631 -0.03569 1.66919 A14 1.91473 0.00423 0.00000 0.02777 0.02598 1.94071 A15 2.12303 -0.00690 0.00000 -0.06629 -0.06524 2.05779 A16 2.28686 -0.00120 0.00000 0.05035 0.05083 2.33770 A17 1.65490 0.00681 0.00000 0.03868 0.03660 1.69150 A18 1.80550 0.00028 0.00000 -0.02374 -0.02484 1.78065 A19 1.72132 0.00656 0.00000 0.04771 0.04679 1.76811 A20 2.16647 -0.00198 0.00000 0.01287 0.01275 2.17921 A21 1.94473 -0.00565 0.00000 -0.04977 -0.04953 1.89521 A22 2.11191 -0.00494 0.00000 -0.02178 -0.02259 2.08932 A23 1.69089 0.00540 0.00000 0.02782 0.02707 1.71796 A24 2.07170 0.00414 0.00000 0.03090 0.02893 2.10062 A25 2.01750 -0.00121 0.00000 -0.02486 -0.02649 1.99101 A26 2.17414 -0.00281 0.00000 -0.02786 -0.03001 2.14412 A27 1.86066 0.00286 0.00000 -0.00094 -0.00187 1.85879 A28 2.17214 -0.00154 0.00000 0.00557 0.00600 2.17814 A29 2.25031 -0.00131 0.00000 -0.00480 -0.00440 2.24591 A30 1.82797 0.00221 0.00000 0.05009 0.04342 1.87139 A31 2.01917 -0.00114 0.00000 0.00541 0.00328 2.02245 A32 2.39826 -0.00068 0.00000 -0.01419 -0.01683 2.38143 A33 1.81733 0.00401 0.00000 0.05019 0.04686 1.86419 A34 1.87612 0.00113 0.00000 0.02858 0.02478 1.90090 A35 2.03279 -0.00074 0.00000 -0.00134 -0.00120 2.03159 A36 2.36001 -0.00004 0.00000 -0.01270 -0.01270 2.34731 A37 2.11939 0.00006 0.00000 -0.08327 -0.08162 2.03778 A38 2.03658 -0.00174 0.00000 0.00836 0.00626 2.04284 A39 1.80531 0.00176 0.00000 0.02811 0.02839 1.83370 A40 1.80426 -0.00011 0.00000 0.01069 0.00789 1.81215 A41 1.87580 0.00025 0.00000 0.03494 0.03508 1.91087 A42 1.79150 -0.00005 0.00000 0.02152 0.02128 1.81278 A43 2.13281 -0.00011 0.00000 0.01556 0.01654 2.14936 A44 1.73201 0.00396 0.00000 -0.00062 -0.00275 1.72926 A45 1.98943 0.00068 0.00000 0.03047 0.03037 2.01980 A46 1.75904 0.00020 0.00000 0.00056 0.00002 1.75907 A47 1.92711 -0.00125 0.00000 -0.05247 -0.05224 1.87487 A48 1.87621 -0.00357 0.00000 0.01082 0.01178 1.88800 A49 3.66605 0.00092 0.00000 -0.00206 -0.00273 3.66332 A50 1.89242 0.00102 0.00000 -0.03316 -0.03280 1.85962 D1 0.05134 -0.00720 0.00000 -0.00079 -0.00117 0.05017 D2 -2.03071 -0.00672 0.00000 0.06965 0.06917 -1.96154 D3 1.86404 -0.00310 0.00000 0.03992 0.03720 1.90124 D4 2.61760 -0.01163 0.00000 0.02449 0.02507 2.64267 D5 0.53554 -0.01115 0.00000 0.09493 0.09542 0.63096 D6 -1.85289 -0.00752 0.00000 0.06520 0.06345 -1.78944 D7 -1.74106 -0.01221 0.00000 -0.00977 -0.00885 -1.74991 D8 2.46007 -0.01174 0.00000 0.06067 0.06150 2.52157 D9 0.07164 -0.00811 0.00000 0.03094 0.02953 0.10116 D10 -1.02415 0.00311 0.00000 0.00631 0.00688 -1.01726 D11 2.86673 0.00499 0.00000 -0.02770 -0.02754 2.83918 D12 2.77896 0.00856 0.00000 -0.00365 -0.00361 2.77535 D13 0.38665 0.01043 0.00000 -0.03766 -0.03803 0.34861 D14 0.92475 0.00467 0.00000 0.04414 0.04434 0.96909 D15 -1.46756 0.00655 0.00000 0.01013 0.00991 -1.45765 D16 0.49104 0.00556 0.00000 -0.03654 -0.03652 0.45452 D17 -2.85349 0.00582 0.00000 -0.15021 -0.15047 -3.00395 D18 2.60926 0.00487 0.00000 -0.07521 -0.07357 2.53569 D19 -0.73527 0.00513 0.00000 -0.18887 -0.18751 -0.92278 D20 -1.36190 0.00706 0.00000 -0.00941 -0.00849 -1.37040 D21 1.57675 0.00732 0.00000 -0.12308 -0.12244 1.45432 D22 0.83222 -0.00425 0.00000 -0.11533 -0.11641 0.71581 D23 -1.07115 -0.00732 0.00000 -0.12164 -0.12094 -1.19208 D24 -3.05979 -0.00566 0.00000 -0.14526 -0.14494 3.07845 D25 2.92714 -0.00370 0.00000 -0.09576 -0.09746 2.82968 D26 1.02377 -0.00678 0.00000 -0.10207 -0.10198 0.92179 D27 -0.96488 -0.00511 0.00000 -0.12569 -0.12599 -1.09087 D28 -1.34548 0.00114 0.00000 -0.09664 -0.09670 -1.44218 D29 3.03433 -0.00194 0.00000 -0.10295 -0.10122 2.93311 D30 1.04569 -0.00027 0.00000 -0.12657 -0.12523 0.92046 D31 1.74033 -0.00426 0.00000 0.00818 0.00897 1.74929 D32 -0.15209 -0.00528 0.00000 0.04134 0.04177 -0.11032 D33 -2.11913 -0.00461 0.00000 0.05915 0.05900 -2.06013 D34 -2.12115 -0.00650 0.00000 0.06165 0.06259 -2.05856 D35 2.26962 -0.00751 0.00000 0.09481 0.09540 2.36501 D36 0.30258 -0.00684 0.00000 0.11262 0.11263 0.41520 D37 -0.01419 -0.00757 0.00000 0.00207 0.00235 -0.01184 D38 -1.90661 -0.00858 0.00000 0.03523 0.03516 -1.87145 D39 2.40953 -0.00791 0.00000 0.05304 0.05239 2.46192 D40 -1.13452 0.00313 0.00000 -0.01052 -0.01084 -1.14536 D41 1.99512 0.00346 0.00000 -0.02505 -0.02498 1.97014 D42 2.97333 0.00312 0.00000 -0.04976 -0.04936 2.92397 D43 -0.18022 0.00345 0.00000 -0.06429 -0.06350 -0.24371 D44 1.00980 -0.00338 0.00000 -0.07704 -0.07724 0.93257 D45 -2.14374 -0.00306 0.00000 -0.09158 -0.09138 -2.23512 D46 -1.65305 0.00606 0.00000 0.00436 0.00365 -1.64940 D47 0.57468 0.00394 0.00000 -0.06083 -0.06137 0.51330 D48 2.52664 0.00419 0.00000 -0.01306 -0.01347 2.51317 D49 2.84825 0.00891 0.00000 0.03714 0.03762 2.88587 D50 -1.20721 0.00678 0.00000 -0.02806 -0.02741 -1.23462 D51 0.74475 0.00704 0.00000 0.01972 0.02050 0.76525 D52 0.50558 0.00728 0.00000 -0.02532 -0.02433 0.48125 D53 2.73331 0.00515 0.00000 -0.09051 -0.08936 2.64394 D54 -1.59792 0.00541 0.00000 -0.04274 -0.04146 -1.63937 D55 0.12014 -0.00041 0.00000 0.06792 0.06920 0.18934 D56 -3.00878 -0.00076 0.00000 0.08323 0.08397 -2.92481 D57 -2.79887 -0.00100 0.00000 0.19129 0.19210 -2.60678 D58 0.35539 -0.00135 0.00000 0.20660 0.20687 0.56226 D59 0.80006 -0.00752 0.00000 -0.14896 -0.14964 0.65042 D60 -2.10125 -0.00862 0.00000 -0.27429 -0.27738 -2.37864 D61 -2.52363 0.00269 0.00000 0.10462 0.10680 -2.41683 D62 -0.63439 0.00775 0.00000 0.11060 0.11019 -0.52420 D63 1.34521 0.00336 0.00000 0.10374 0.10481 1.45002 D64 0.29552 0.00426 0.00000 0.28155 0.28208 0.57760 D65 2.18475 0.00932 0.00000 0.28753 0.28547 2.47023 D66 -2.11882 0.00493 0.00000 0.28067 0.28009 -1.83873 D67 -0.62025 0.00494 0.00000 0.13344 0.13301 -0.48724 D68 2.36833 0.00679 0.00000 0.20936 0.21059 2.57892 D69 2.53490 -0.00373 0.00000 -0.11805 -0.11676 2.41815 D70 0.20761 -0.00109 0.00000 -0.06654 -0.06591 0.14170 D71 -1.67919 -0.00107 0.00000 -0.10705 -0.10626 -1.78546 D72 -0.41176 -0.00603 0.00000 -0.21764 -0.21692 -0.62868 D73 -2.73906 -0.00340 0.00000 -0.16612 -0.16607 -2.90513 D74 1.65733 -0.00338 0.00000 -0.20663 -0.20642 1.45090 D75 0.07173 -0.00117 0.00000 0.08642 0.08738 0.15911 D76 -2.11851 -0.00252 0.00000 0.06977 0.07060 -2.04791 D77 2.14674 0.00008 0.00000 0.12380 0.12432 2.27106 D78 2.44558 -0.00270 0.00000 -0.01370 -0.01304 2.43254 D79 0.25534 -0.00404 0.00000 -0.03035 -0.02983 0.22551 D80 -1.76260 -0.00145 0.00000 0.02369 0.02390 -1.73870 D81 -1.88813 -0.00248 0.00000 0.03510 0.03576 -1.85237 D82 2.20481 -0.00382 0.00000 0.01846 0.01897 2.22379 D83 0.18688 -0.00123 0.00000 0.07249 0.07270 0.25957 Item Value Threshold Converged? Maximum Force 0.020078 0.000450 NO RMS Force 0.005018 0.000300 NO Maximum Displacement 0.422441 0.001800 NO RMS Displacement 0.079655 0.001200 NO Predicted change in Energy=-9.786840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002066 0.595273 1.231374 2 6 0 1.570103 1.251441 -0.083984 3 6 0 1.438996 -1.332844 -0.142385 4 6 0 1.825768 -0.674762 1.261856 5 1 0 0.657869 1.255263 2.048382 6 1 0 -0.027567 0.122136 1.057335 7 1 0 2.888656 -0.262525 1.190326 8 1 0 1.960979 -1.318039 2.148834 9 6 0 2.635353 0.464035 -0.918722 10 6 0 2.685571 -0.887549 -0.862918 11 1 0 0.941972 -2.309482 -0.002393 12 1 0 2.135629 2.167257 0.185342 13 1 0 3.076921 1.041033 -1.736676 14 1 0 3.463285 -1.554244 -1.227252 15 6 0 -1.067178 1.258214 -0.458217 16 8 0 -1.857395 0.203379 -0.978343 17 6 0 -1.056598 -0.951297 -0.960413 18 6 0 0.380420 -0.547341 -1.080804 19 6 0 0.341104 1.048583 -0.956043 20 1 0 0.734453 -0.727183 -2.135878 21 1 0 0.399978 1.480579 -1.986026 22 8 0 -1.620811 1.994514 0.335224 23 8 0 -1.634096 -2.008660 -0.774253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575878 0.000000 3 C 2.407438 2.588268 0.000000 4 C 1.514068 2.363664 1.598298 0.000000 5 H 1.105242 2.319304 3.479642 2.389060 0.000000 6 H 1.146425 2.265058 2.388954 2.027739 1.654077 7 H 2.072854 2.377928 2.241254 1.142273 2.831316 8 H 2.328521 3.426440 2.349972 1.104001 2.886186 9 C 2.703288 1.565744 2.294067 2.589827 3.652423 10 C 3.069041 2.535012 1.507118 2.302000 4.144742 11 H 3.156485 3.616819 1.104741 2.247606 4.122353 12 H 2.202336 1.109538 3.583770 3.054827 2.546846 13 H 3.648705 2.246366 3.295429 3.674306 4.497151 14 H 4.089360 3.572544 2.307315 3.106543 5.147180 15 C 2.752450 2.663709 3.618596 3.881261 3.042833 16 O 3.634962 3.694057 3.731621 4.399467 4.073583 17 C 3.381406 3.538325 2.653815 3.650066 4.106232 18 C 2.652957 2.375840 1.618093 2.755598 3.621901 19 C 2.329625 1.520552 2.745651 3.176983 3.028138 20 H 3.627520 2.970444 2.199369 3.569078 4.630765 21 H 3.390861 2.244874 3.520499 4.150555 4.048916 22 O 3.104907 3.303003 4.545529 4.456746 2.945129 23 O 4.213355 4.622945 3.209342 4.230329 4.886058 6 7 8 9 10 6 H 0.000000 7 H 2.944488 0.000000 8 H 2.686966 1.701009 0.000000 9 C 3.333593 2.245025 3.611159 0.000000 10 C 3.473896 2.155855 3.127460 1.353668 0.000000 11 H 2.824145 3.066300 2.578587 3.376329 2.408845 12 H 3.101985 2.735120 4.004135 2.090370 3.276145 13 H 4.276530 3.209681 4.680570 1.094055 2.153146 14 H 4.496180 2.800610 3.702793 2.203205 1.087226 15 C 2.160640 4.547413 4.754317 3.814646 4.341798 16 O 2.738405 5.238816 5.164681 4.500698 4.673541 17 C 2.506486 4.545890 4.348297 3.954163 3.743982 18 C 2.277344 3.395645 3.677323 2.476666 2.340285 19 C 2.246756 3.579934 4.226719 2.367841 3.042007 20 H 3.390963 3.990005 4.495802 2.552233 2.335168 21 H 3.360090 4.395582 5.231257 2.677573 3.477548 22 O 2.562357 5.114755 5.204941 4.693579 5.318530 23 O 3.236657 5.231046 4.684651 4.935918 4.463661 11 12 13 14 15 11 H 0.000000 12 H 4.636945 0.000000 13 H 4.334939 2.418381 0.000000 14 H 2.903048 4.196148 2.672873 0.000000 15 C 4.119820 3.390944 4.342255 5.387618 0.000000 16 O 3.886310 4.599481 5.062036 5.608996 1.416916 17 C 2.599375 4.607434 4.653809 4.567723 2.265889 18 C 2.140900 3.471733 3.197532 3.246437 2.396495 19 C 3.542187 2.403022 2.845020 4.073853 1.508321 20 H 2.664300 3.965999 2.961943 2.992684 3.162629 21 H 4.311974 2.863364 2.724224 4.378326 2.129834 22 O 5.020580 3.763396 5.222124 6.393985 1.215811 23 O 2.705991 5.707008 5.693905 5.137606 3.330727 16 17 18 19 20 16 O 0.000000 17 C 1.405302 0.000000 18 C 2.362604 1.497563 0.000000 19 C 2.355475 2.439899 1.601276 0.000000 20 H 2.987224 2.154022 1.127326 2.167967 0.000000 21 H 2.782517 3.014551 2.220871 1.118460 2.237977 22 O 2.233741 3.267233 3.531443 2.532048 4.365919 23 O 2.232628 1.219088 2.507529 3.644337 3.017653 21 22 23 21 H 0.000000 22 O 3.120243 0.000000 23 O 4.216709 4.154096 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741257 -1.035254 1.225796 2 6 0 -1.061822 -1.342135 -0.286306 3 6 0 -1.257220 1.154338 0.368346 4 6 0 -1.718833 0.094409 1.471985 5 1 0 -0.413751 -1.864985 1.878366 6 1 0 0.232469 -0.440924 1.339461 7 1 0 -2.704241 -0.375459 1.135855 8 1 0 -2.038765 0.446144 2.468350 9 6 0 -2.113636 -0.451077 -1.028771 10 6 0 -2.342959 0.819441 -0.621815 11 1 0 -0.909468 2.092612 0.836497 12 1 0 -1.532961 -2.344067 -0.358658 13 1 0 -2.378301 -0.811282 -2.027351 14 1 0 -3.151459 1.488500 -0.905976 15 6 0 1.580113 -1.003893 -0.252798 16 8 0 2.284181 0.221971 -0.348706 17 6 0 1.345429 1.247080 -0.141902 18 6 0 -0.003719 0.764998 -0.577897 19 6 0 0.224967 -0.790831 -0.879868 20 1 0 -0.251348 1.202473 -1.586936 21 1 0 0.343497 -0.918012 -1.984733 22 8 0 2.126416 -1.880865 0.388036 23 8 0 1.756647 2.256712 0.403733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3486542 0.8539780 0.6776244 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 475.5786763149 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 -0.017076 -0.009311 -0.015996 Ang= -2.89 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) = -0.288720902466E-02 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 -0.003810873 -0.030554808 -0.009599895 2 6 -0.001546574 -0.010697309 0.001050823 3 6 -0.009029934 0.028737250 0.014407504 4 6 0.005170338 0.014914002 0.002633510 5 1 0.029035472 0.005675650 0.007808082 6 1 -0.002986202 0.006910879 0.005466975 7 1 0.003414320 -0.010736916 0.008281651 8 1 -0.023827739 -0.006382579 -0.000250142 9 6 -0.002402708 0.012941839 -0.003232209 10 6 -0.004172778 -0.000998523 -0.007452699 11 1 0.019156060 -0.009879997 -0.004610522 12 1 -0.017912502 0.013318764 -0.006144869 13 1 0.013629999 0.004991466 0.009620549 14 1 -0.002367023 -0.000873579 -0.004965999 15 6 0.002930323 -0.002024850 -0.003433835 16 8 -0.006138756 -0.001304095 0.014539346 17 6 0.001022132 0.003319225 0.006060429 18 6 -0.000578651 -0.009768403 -0.004122757 19 6 0.005615713 -0.013552435 -0.015619729 20 1 -0.005536987 -0.007586912 0.000293567 21 1 0.003565920 0.005180163 0.001733126 22 8 -0.003009321 0.008640229 -0.005920583 23 8 -0.000220228 -0.000269060 -0.006542324 ------------------------------------------------------------------- Cartesian Forces: Max 0.030554808 RMS 0.010185547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014756747 RMS 0.004732396 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00061 0.00484 0.00930 0.01104 0.01428 Eigenvalues --- 0.01619 0.01738 0.02481 0.02548 0.02746 Eigenvalues --- 0.03213 0.03558 0.03718 0.03799 0.04131 Eigenvalues --- 0.04157 0.04430 0.04579 0.04846 0.05031 Eigenvalues --- 0.05195 0.05817 0.06027 0.06829 0.07162 Eigenvalues --- 0.07620 0.08317 0.08992 0.09454 0.10217 Eigenvalues --- 0.10603 0.11213 0.13016 0.14217 0.15486 Eigenvalues --- 0.16933 0.17180 0.22163 0.24560 0.26496 Eigenvalues --- 0.28117 0.29685 0.30944 0.32155 0.32322 Eigenvalues --- 0.34200 0.35048 0.37581 0.37754 0.37997 Eigenvalues --- 0.38522 0.39652 0.40031 0.40536 0.41609 Eigenvalues --- 0.41792 0.42488 0.42835 0.48031 0.60734 Eigenvalues --- 0.76207 1.34077 1.35198 Eigenvectors required to have negative eigenvalues: D60 D66 D68 D74 D72 1 -0.31159 0.30996 0.30238 -0.30071 -0.28618 D64 D65 D73 D59 D67 1 0.28115 0.26887 -0.24701 -0.20736 0.20448 RFO step: Lambda0=1.503774697D-02 Lambda=-4.57633436D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08382155 RMS(Int)= 0.02055136 Iteration 2 RMS(Cart)= 0.01689235 RMS(Int)= 0.00142490 Iteration 3 RMS(Cart)= 0.00054131 RMS(Int)= 0.00130837 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00130837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97798 0.00782 0.00000 -0.01621 -0.01609 2.96188 R2 2.86117 -0.01476 0.00000 -0.01426 -0.01377 2.84741 R3 2.08860 0.00012 0.00000 0.00511 0.00511 2.09371 R4 2.16643 -0.00100 0.00000 -0.01177 -0.01177 2.15466 R5 2.95883 -0.00326 0.00000 -0.02676 -0.02696 2.93187 R6 2.09672 0.00037 0.00000 0.00209 0.00209 2.09882 R7 2.87343 0.00435 0.00000 0.00767 0.00793 2.88135 R8 3.02035 -0.00169 0.00000 -0.01381 -0.01384 3.00651 R9 2.84804 0.00481 0.00000 0.00705 0.00770 2.85574 R10 2.08766 -0.00047 0.00000 0.00116 0.00116 2.08882 R11 3.05775 -0.00078 0.00000 -0.04925 -0.05005 3.00770 R12 2.15858 -0.00122 0.00000 -0.00780 -0.00780 2.15078 R13 2.08626 0.00060 0.00000 0.00118 0.00118 2.08744 R14 2.55806 0.00687 0.00000 0.00230 0.00282 2.56088 R15 2.06747 0.00094 0.00000 0.00153 0.00153 2.06899 R16 2.05456 0.00051 0.00000 0.00150 0.00150 2.05606 R17 2.67758 -0.00030 0.00000 0.03387 0.03392 2.71150 R18 2.85031 0.00199 0.00000 -0.00508 -0.00448 2.84584 R19 2.29755 0.00274 0.00000 0.00030 0.00030 2.29785 R20 2.65564 0.00294 0.00000 0.02290 0.02222 2.67785 R21 2.82998 0.00277 0.00000 0.01273 0.01227 2.84226 R22 2.30374 -0.00066 0.00000 -0.00274 -0.00274 2.30101 R23 3.02597 0.00099 0.00000 -0.00502 -0.00544 3.02054 R24 2.13034 -0.00080 0.00000 0.00745 0.00745 2.13779 R25 2.11358 0.00059 0.00000 0.00529 0.00529 2.11887 A1 1.74160 0.00962 0.00000 0.04251 0.04001 1.78161 A2 2.07216 -0.00300 0.00000 -0.02311 -0.02319 2.04896 A3 1.94859 -0.00274 0.00000 0.00848 0.00635 1.95494 A4 2.28556 -0.00774 0.00000 -0.06790 -0.06750 2.21806 A5 1.71679 -0.00277 0.00000 0.03974 0.03982 1.75661 A6 1.64985 0.00548 0.00000 0.02163 0.02302 1.67287 A7 2.07240 -0.00308 0.00000 -0.01892 -0.02023 2.05217 A8 1.90159 0.00083 0.00000 0.00016 0.00101 1.90260 A9 1.70299 0.00734 0.00000 0.02873 0.02815 1.73115 A10 1.76984 0.00213 0.00000 0.04229 0.04289 1.81273 A11 1.74878 -0.00294 0.00000 0.00152 0.00214 1.75093 A12 2.29334 -0.00575 0.00000 -0.06304 -0.06297 2.23038 A13 1.66919 0.00512 0.00000 0.02611 0.02528 1.69446 A14 1.94071 -0.00389 0.00000 -0.01940 -0.01863 1.92208 A15 2.05779 0.00750 0.00000 -0.00853 -0.01003 2.04776 A16 2.33770 -0.00368 0.00000 -0.04148 -0.04151 2.29619 A17 1.69150 -0.00426 0.00000 0.00395 0.00442 1.69593 A18 1.78065 0.00121 0.00000 0.03683 0.03748 1.81813 A19 1.76811 -0.00269 0.00000 0.03724 0.03574 1.80385 A20 2.17921 0.00028 0.00000 -0.05112 -0.05106 2.12815 A21 1.89521 0.00515 0.00000 -0.00546 -0.00485 1.89036 A22 2.08932 0.00060 0.00000 -0.02239 -0.02163 2.06769 A23 1.71796 -0.00287 0.00000 0.04154 0.04105 1.75901 A24 2.10062 -0.00454 0.00000 0.00128 -0.00121 2.09941 A25 1.99101 0.00168 0.00000 0.01673 0.01668 2.00768 A26 2.14412 0.00356 0.00000 0.00291 0.00312 2.14724 A27 1.85879 0.00081 0.00000 0.02391 0.02289 1.88169 A28 2.17814 -0.00075 0.00000 -0.01631 -0.01639 2.16175 A29 2.24591 -0.00011 0.00000 -0.00632 -0.00641 2.23950 A30 1.87139 0.00292 0.00000 -0.03194 -0.03862 1.83277 A31 2.02245 -0.00116 0.00000 -0.01197 -0.01293 2.00951 A32 2.38143 -0.00170 0.00000 0.02608 0.02369 2.40512 A33 1.86419 -0.00133 0.00000 -0.04993 -0.05587 1.80832 A34 1.90090 0.00186 0.00000 -0.02744 -0.03531 1.86559 A35 2.03159 -0.00108 0.00000 0.00286 0.00381 2.03540 A36 2.34731 -0.00077 0.00000 0.01525 0.01563 2.36294 A37 2.03778 0.00049 0.00000 0.04070 0.04345 2.08123 A38 2.04284 -0.00151 0.00000 0.00024 -0.00119 2.04164 A39 1.83370 0.00062 0.00000 0.01122 0.01091 1.84461 A40 1.81215 -0.00074 0.00000 -0.00323 -0.00621 1.80594 A41 1.91087 -0.00054 0.00000 -0.03497 -0.03535 1.87552 A42 1.81278 0.00189 0.00000 -0.02512 -0.02407 1.78870 A43 2.14936 -0.00111 0.00000 0.02128 0.02182 2.17117 A44 1.72926 -0.00025 0.00000 0.02696 0.02628 1.75554 A45 2.01980 0.00002 0.00000 -0.04012 -0.04002 1.97978 A46 1.75907 0.00018 0.00000 -0.00295 -0.00471 1.75435 A47 1.87487 -0.00137 0.00000 0.02586 0.02597 1.90085 A48 1.88800 0.00378 0.00000 -0.03680 -0.03599 1.85200 A49 3.66332 0.00246 0.00000 0.03179 0.03090 3.69421 A50 1.85962 0.00160 0.00000 0.02275 0.02272 1.88234 D1 0.05017 -0.00612 0.00000 -0.10889 -0.10879 -0.05862 D2 -1.96154 -0.00757 0.00000 -0.15221 -0.15250 -2.11403 D3 1.90124 -0.00602 0.00000 -0.09521 -0.09563 1.80561 D4 2.64267 -0.00993 0.00000 -0.19431 -0.19402 2.44865 D5 0.63096 -0.01138 0.00000 -0.23763 -0.23773 0.39324 D6 -1.78944 -0.00984 0.00000 -0.18063 -0.18086 -1.97031 D7 -1.74991 -0.00662 0.00000 -0.17429 -0.17404 -1.92394 D8 2.52157 -0.00807 0.00000 -0.21761 -0.21774 2.30383 D9 0.10116 -0.00652 0.00000 -0.16061 -0.16088 -0.05972 D10 -1.01726 0.00649 0.00000 0.07676 0.07850 -0.93877 D11 2.83918 0.00867 0.00000 0.12209 0.12302 2.96220 D12 2.77535 0.00738 0.00000 0.14788 0.14772 2.92307 D13 0.34861 0.00957 0.00000 0.19321 0.19224 0.54085 D14 0.96909 0.00522 0.00000 0.10574 0.10764 1.07673 D15 -1.45765 0.00740 0.00000 0.15107 0.15216 -1.30549 D16 0.45452 0.00513 0.00000 0.11622 0.11495 0.56947 D17 -3.00395 0.00812 0.00000 0.18453 0.18373 -2.82022 D18 2.53569 0.00610 0.00000 0.13760 0.13679 2.67248 D19 -0.92278 0.00909 0.00000 0.20590 0.20557 -0.71721 D20 -1.37040 -0.00076 0.00000 0.08740 0.08713 -1.28326 D21 1.45432 0.00223 0.00000 0.15571 0.15591 1.61023 D22 0.71581 0.00824 0.00000 0.06572 0.06558 0.78139 D23 -1.19208 0.00865 0.00000 0.04078 0.04190 -1.15018 D24 3.07845 0.00432 0.00000 0.08408 0.08455 -3.12019 D25 2.82968 0.00636 0.00000 0.05460 0.05325 2.88293 D26 0.92179 0.00677 0.00000 0.02966 0.02958 0.95137 D27 -1.09087 0.00244 0.00000 0.07296 0.07222 -1.01864 D28 -1.44218 0.00284 0.00000 0.07955 0.07878 -1.36340 D29 2.93311 0.00325 0.00000 0.05461 0.05511 2.98822 D30 0.92046 -0.00108 0.00000 0.09792 0.09775 1.01821 D31 1.74929 -0.00523 0.00000 -0.08481 -0.08491 1.66438 D32 -0.11032 -0.00683 0.00000 -0.10756 -0.10764 -0.21796 D33 -2.06013 -0.00733 0.00000 -0.14401 -0.14411 -2.20424 D34 -2.05856 -0.00855 0.00000 -0.12991 -0.12988 -2.18843 D35 2.36501 -0.01015 0.00000 -0.15266 -0.15260 2.21241 D36 0.41520 -0.01065 0.00000 -0.18911 -0.18907 0.22613 D37 -0.01184 -0.00471 0.00000 -0.10220 -0.10186 -0.11370 D38 -1.87145 -0.00631 0.00000 -0.12495 -0.12458 -1.99604 D39 2.46192 -0.00681 0.00000 -0.16140 -0.16105 2.30087 D40 -1.14536 -0.00167 0.00000 0.05226 0.05375 -1.09161 D41 1.97014 -0.00315 0.00000 0.10110 0.10178 2.07193 D42 2.92397 0.00124 0.00000 0.08551 0.08588 3.00985 D43 -0.24371 -0.00024 0.00000 0.13435 0.13391 -0.10980 D44 0.93257 0.00624 0.00000 0.04931 0.04944 0.98201 D45 -2.23512 0.00476 0.00000 0.09815 0.09748 -2.13764 D46 -1.64940 0.00528 0.00000 0.05400 0.05442 -1.59497 D47 0.51330 0.00322 0.00000 0.08831 0.08696 0.60026 D48 2.51317 0.00519 0.00000 0.06493 0.06390 2.57707 D49 2.88587 0.00013 0.00000 0.02357 0.02514 2.91101 D50 -1.23462 -0.00192 0.00000 0.05787 0.05768 -1.17694 D51 0.76525 0.00005 0.00000 0.03450 0.03462 0.79987 D52 0.48125 0.00561 0.00000 0.05227 0.05314 0.53439 D53 2.64394 0.00356 0.00000 0.08657 0.08568 2.72963 D54 -1.63937 0.00553 0.00000 0.06320 0.06262 -1.57676 D55 0.18934 -0.00400 0.00000 -0.08086 -0.08166 0.10768 D56 -2.92481 -0.00243 0.00000 -0.13207 -0.13233 -3.05713 D57 -2.60678 -0.00673 0.00000 -0.15784 -0.15853 -2.76531 D58 0.56226 -0.00516 0.00000 -0.20905 -0.20920 0.35306 D59 0.65042 -0.00433 0.00000 0.16986 0.16948 0.81991 D60 -2.37864 -0.00461 0.00000 0.29362 0.28958 -2.08905 D61 -2.41683 0.00307 0.00000 -0.11990 -0.11835 -2.53518 D62 -0.52420 0.00242 0.00000 -0.07909 -0.07883 -0.60303 D63 1.45002 0.00620 0.00000 -0.11206 -0.11189 1.33813 D64 0.57760 0.00362 0.00000 -0.28717 -0.28715 0.29045 D65 2.47023 0.00297 0.00000 -0.24635 -0.24762 2.22261 D66 -1.83873 0.00675 0.00000 -0.27933 -0.28068 -2.11941 D67 -0.48724 0.00368 0.00000 -0.19486 -0.19405 -0.68129 D68 2.57892 0.00374 0.00000 -0.29781 -0.29580 2.28312 D69 2.41815 -0.00352 0.00000 0.17164 0.17091 2.58906 D70 0.14170 -0.00120 0.00000 0.14349 0.14401 0.28571 D71 -1.78546 -0.00278 0.00000 0.18723 0.18686 -1.59859 D72 -0.62868 -0.00362 0.00000 0.30241 0.30243 -0.32625 D73 -2.90513 -0.00130 0.00000 0.27426 0.27553 -2.62960 D74 1.45090 -0.00288 0.00000 0.31799 0.31838 1.76929 D75 0.15911 -0.00148 0.00000 -0.05558 -0.05606 0.10305 D76 -2.04791 -0.00027 0.00000 -0.08699 -0.08762 -2.13553 D77 2.27106 -0.00013 0.00000 -0.10173 -0.10215 2.16891 D78 2.43254 -0.00261 0.00000 -0.00317 -0.00316 2.42937 D79 0.22551 -0.00139 0.00000 -0.03458 -0.03472 0.19080 D80 -1.73870 -0.00125 0.00000 -0.04932 -0.04925 -1.78795 D81 -1.85237 -0.00276 0.00000 -0.05246 -0.05266 -1.90504 D82 2.22379 -0.00154 0.00000 -0.08386 -0.08422 2.13957 D83 0.25957 -0.00140 0.00000 -0.09860 -0.09875 0.16082 Item Value Threshold Converged? Maximum Force 0.014757 0.000450 NO RMS Force 0.004732 0.000300 NO Maximum Displacement 0.475612 0.001800 NO RMS Displacement 0.091863 0.001200 NO Predicted change in Energy=-2.618424D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047180 0.605889 1.239175 2 6 0 1.560580 1.268025 -0.085444 3 6 0 1.447365 -1.334239 -0.169603 4 6 0 1.795181 -0.702089 1.248357 5 1 0 0.858229 1.273544 2.102933 6 1 0 -0.026336 0.233964 1.142795 7 1 0 2.879909 -0.357995 1.230055 8 1 0 1.803314 -1.364327 2.132424 9 6 0 2.649255 0.511666 -0.891538 10 6 0 2.676341 -0.843202 -0.899126 11 1 0 1.027164 -2.348504 -0.041119 12 1 0 2.037504 2.241133 0.157735 13 1 0 3.200411 1.123608 -1.612984 14 1 0 3.414238 -1.500587 -1.354250 15 6 0 -1.081573 1.245642 -0.539040 16 8 0 -1.835765 0.215044 -1.193182 17 6 0 -1.080173 -0.958256 -0.947202 18 6 0 0.369992 -0.576420 -1.063019 19 6 0 0.343600 1.019032 -0.969645 20 1 0 0.682982 -0.753486 -2.135611 21 1 0 0.470305 1.394261 -2.018631 22 8 0 -1.672689 1.836959 0.343856 23 8 0 -1.691534 -1.921881 -0.522570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567361 0.000000 3 C 2.430824 2.606085 0.000000 4 C 1.506783 2.390692 1.590975 0.000000 5 H 1.107945 2.298330 3.508851 2.347617 0.000000 6 H 1.140199 2.257466 2.520604 2.050674 1.668846 7 H 2.070761 2.472874 2.228065 1.138144 2.740625 8 H 2.291589 3.450671 2.329578 1.104627 2.802217 9 C 2.667482 1.551476 2.317994 2.604188 3.571427 10 C 3.053910 2.522753 1.511192 2.325519 4.098598 11 H 3.219937 3.655924 1.105356 2.227842 4.212450 12 H 2.196424 1.110645 3.638503 3.148132 2.471986 13 H 3.610990 2.245724 3.346271 3.673569 4.395035 14 H 4.094638 3.565267 2.302097 3.167414 5.116747 15 C 2.846563 2.680900 3.631501 3.906937 3.277748 16 O 3.792162 3.724381 3.771861 4.470571 4.386615 17 C 3.428181 3.559850 2.671044 3.626811 4.247547 18 C 2.675171 2.403150 1.591608 2.718348 3.699189 19 C 2.354698 1.524746 2.719605 3.160518 3.125757 20 H 3.656463 3.009962 2.187863 3.562424 4.701576 21 H 3.401120 2.223027 3.437770 4.101608 4.141539 22 O 3.116860 3.310893 4.478267 4.392152 3.133262 23 O 4.122369 4.576333 3.212880 4.096493 4.858529 6 7 8 9 10 6 H 0.000000 7 H 2.967203 0.000000 8 H 2.623265 1.728013 0.000000 9 C 3.372598 2.304489 3.657774 0.000000 10 C 3.554461 2.193234 3.197505 1.355161 0.000000 11 H 3.029960 3.001778 2.509044 3.396317 2.392048 12 H 3.042779 2.935129 4.117473 2.113355 3.322378 13 H 4.335629 3.221915 4.708479 1.094865 2.156985 14 H 4.591455 2.875701 3.843246 2.201923 1.088019 15 C 2.228359 4.625439 4.719240 3.818646 4.314493 16 O 2.954856 5.332732 5.176578 4.504928 4.643863 17 C 2.626794 4.558839 4.238336 4.009040 3.758584 18 C 2.383152 3.406697 3.589717 2.531477 2.327505 19 C 2.283766 3.628739 4.175404 2.362111 2.985728 20 H 3.496588 4.038639 4.454704 2.648501 2.347430 21 H 3.404050 4.408010 5.159261 2.607132 3.335586 22 O 2.432770 5.131210 5.052702 4.686342 5.257598 23 O 3.192803 5.139604 4.424232 4.990064 4.514829 11 12 13 14 15 11 H 0.000000 12 H 4.703733 0.000000 13 H 4.387405 2.395133 0.000000 14 H 2.853314 4.264032 2.645575 0.000000 15 C 4.196735 3.347408 4.416292 5.330916 0.000000 16 O 4.011906 4.575175 5.134665 5.525565 1.434865 17 C 2.682284 4.601835 4.806331 4.545277 2.241375 18 C 2.148590 3.494201 3.347211 3.194736 2.387782 19 C 3.559455 2.373569 2.930220 3.990642 1.505952 20 H 2.655078 4.007731 3.183405 2.937422 3.107926 21 H 4.269536 2.812450 2.773316 4.181901 2.149326 22 O 4.995549 3.736780 5.299547 6.316614 1.215969 23 O 2.793765 5.630207 5.864736 5.190192 3.225759 16 17 18 19 20 16 O 0.000000 17 C 1.417060 0.000000 18 C 2.347067 1.504058 0.000000 19 C 2.333666 2.436658 1.598400 0.000000 20 H 2.858375 2.136109 1.131268 2.148598 0.000000 21 H 2.718433 3.014345 2.192450 1.121259 2.161419 22 O 2.240466 3.135464 3.460671 2.541597 4.290378 23 O 2.244319 1.217640 2.520365 3.604250 3.099253 21 22 23 21 H 0.000000 22 O 3.220210 0.000000 23 O 4.231848 3.857451 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817981 -0.975504 1.273538 2 6 0 -1.099124 -1.341338 -0.224375 3 6 0 -1.233573 1.209420 0.292572 4 6 0 -1.686818 0.239829 1.469713 5 1 0 -0.670327 -1.812915 1.983808 6 1 0 0.217376 -0.519320 1.414915 7 1 0 -2.722080 -0.163197 1.222381 8 1 0 -1.867366 0.673803 2.469348 9 6 0 -2.151180 -0.492563 -0.985844 10 6 0 -2.310551 0.821138 -0.693866 11 1 0 -0.934089 2.191275 0.702549 12 1 0 -1.503774 -2.374421 -0.274685 13 1 0 -2.547731 -0.953942 -1.896122 14 1 0 -3.048961 1.515344 -1.089610 15 6 0 1.563375 -1.033664 -0.284886 16 8 0 2.286073 0.170506 -0.579028 17 6 0 1.394287 1.199121 -0.185675 18 6 0 0.013629 0.757580 -0.586942 19 6 0 0.185619 -0.809598 -0.850106 20 1 0 -0.182852 1.159907 -1.625833 21 1 0 0.224704 -0.935699 -1.963566 22 8 0 2.098404 -1.774235 0.517534 23 8 0 1.851647 2.075307 0.525498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3841509 0.8361000 0.6894589 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 475.5427166068 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 0.016719 -0.001496 0.012592 Ang= 2.40 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) = -0.252877317256E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009685372 -0.018963495 -0.006641386 2 6 -0.001807910 -0.011052123 0.003859180 3 6 -0.010210235 0.029767538 0.015317268 4 6 0.008620629 0.009009729 -0.000650680 5 1 0.026182782 0.002180478 0.004216920 6 1 -0.002043742 0.005430913 0.000826803 7 1 0.003145978 -0.010807411 0.006583736 8 1 -0.019589423 -0.004386654 -0.001604028 9 6 0.000750977 0.005951609 -0.002220191 10 6 -0.004739681 0.003698716 -0.004350879 11 1 0.016730666 -0.007784647 -0.006161244 12 1 -0.015573958 0.009426288 -0.006418808 13 1 0.008992851 0.002613156 0.008407087 14 1 -0.000934954 -0.000033444 -0.001969041 15 6 0.000226125 -0.012861204 -0.001345016 16 8 -0.006457160 -0.001012245 0.018787711 17 6 0.002920075 0.012008643 0.013319715 18 6 -0.002737726 -0.012066424 -0.008592709 19 6 0.009885606 -0.009353491 -0.013228630 20 1 -0.003468930 -0.008581251 0.001340636 21 1 0.000275757 0.007748623 0.002599602 22 8 -0.000919714 0.013127576 -0.010280306 23 8 0.000437358 -0.004060879 -0.011795738 ------------------------------------------------------------------- Cartesian Forces: Max 0.029767538 RMS 0.009643086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010185511 RMS 0.004033859 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00330 0.00734 0.00920 0.01106 0.01427 Eigenvalues --- 0.01618 0.01745 0.02481 0.02558 0.02756 Eigenvalues --- 0.03214 0.03488 0.03746 0.03838 0.04141 Eigenvalues --- 0.04233 0.04481 0.04633 0.04849 0.05051 Eigenvalues --- 0.05213 0.05895 0.06034 0.06887 0.07190 Eigenvalues --- 0.07707 0.08340 0.09066 0.09752 0.10300 Eigenvalues --- 0.10618 0.11213 0.12926 0.14174 0.15615 Eigenvalues --- 0.16653 0.17215 0.22035 0.24583 0.26503 Eigenvalues --- 0.27634 0.29501 0.30833 0.31559 0.32307 Eigenvalues --- 0.34312 0.35276 0.37599 0.37743 0.38010 Eigenvalues --- 0.38461 0.39516 0.39932 0.40525 0.41281 Eigenvalues --- 0.41674 0.41845 0.42878 0.48060 0.60684 Eigenvalues --- 0.76473 1.34000 1.35198 Eigenvectors required to have negative eigenvalues: D66 D65 D64 D60 D63 1 -0.29086 -0.26702 -0.24768 0.23402 -0.17584 D68 D59 D74 D62 D54 1 -0.17229 0.16329 0.15318 -0.15201 -0.14743 RFO step: Lambda0=4.389264622D-02 Lambda=-1.46054426D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08833337 RMS(Int)= 0.03641019 Iteration 2 RMS(Cart)= 0.02775392 RMS(Int)= 0.00544379 Iteration 3 RMS(Cart)= 0.00330331 RMS(Int)= 0.00251354 Iteration 4 RMS(Cart)= 0.00004355 RMS(Int)= 0.00251313 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00251313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96188 0.00255 0.00000 0.01702 0.01750 2.97939 R2 2.84741 -0.00878 0.00000 -0.00305 -0.00344 2.84397 R3 2.09371 0.00014 0.00000 -0.00377 -0.00377 2.08994 R4 2.15466 0.00008 0.00000 -0.00151 -0.00151 2.15315 R5 2.93187 -0.00226 0.00000 0.00096 0.00177 2.93363 R6 2.09882 0.00017 0.00000 -0.00165 -0.00165 2.09716 R7 2.88135 0.00155 0.00000 0.01149 0.01023 2.89159 R8 3.00651 -0.00650 0.00000 -0.00474 -0.00481 3.00170 R9 2.85574 0.00236 0.00000 0.02376 0.02487 2.88061 R10 2.08882 0.00007 0.00000 -0.00033 -0.00033 2.08849 R11 3.00770 -0.00293 0.00000 -0.02353 -0.02395 2.98375 R12 2.15078 -0.00037 0.00000 -0.00069 -0.00069 2.15009 R13 2.08744 0.00120 0.00000 0.01067 0.01067 2.09811 R14 2.56088 0.00063 0.00000 0.00207 0.00438 2.56526 R15 2.06899 0.00045 0.00000 0.00020 0.00020 2.06919 R16 2.05606 0.00021 0.00000 -0.00170 -0.00170 2.05436 R17 2.71150 -0.00356 0.00000 0.05081 0.05076 2.76227 R18 2.84584 0.00174 0.00000 -0.00158 -0.00515 2.84069 R19 2.29785 -0.00063 0.00000 0.00022 0.00022 2.29807 R20 2.67785 0.00098 0.00000 0.01771 0.02042 2.69827 R21 2.84226 0.00033 0.00000 0.01576 0.01859 2.86085 R22 2.30101 -0.00112 0.00000 -0.00200 -0.00200 2.29901 R23 3.02054 -0.00091 0.00000 0.00441 0.00049 3.02103 R24 2.13779 -0.00089 0.00000 0.00819 0.00819 2.14598 R25 2.11887 0.00019 0.00000 0.00557 0.00557 2.12444 A1 1.78161 0.00681 0.00000 -0.01134 -0.01100 1.77061 A2 2.04896 -0.00209 0.00000 0.01925 0.01896 2.06793 A3 1.95494 -0.00434 0.00000 -0.03397 -0.03467 1.92027 A4 2.21806 -0.00645 0.00000 -0.02779 -0.02738 2.19069 A5 1.75661 -0.00118 0.00000 -0.00147 -0.00266 1.75396 A6 1.67287 0.00633 0.00000 0.05188 0.05247 1.72534 A7 2.05217 -0.00353 0.00000 -0.01489 -0.01467 2.03750 A8 1.90260 0.00231 0.00000 0.04162 0.04157 1.94417 A9 1.73115 0.00377 0.00000 -0.02599 -0.02743 1.70371 A10 1.81273 0.00115 0.00000 -0.01648 -0.01550 1.79723 A11 1.75093 0.00014 0.00000 0.03351 0.03256 1.78349 A12 2.23038 -0.00496 0.00000 -0.02222 -0.02040 2.20998 A13 1.69446 0.00204 0.00000 -0.04018 -0.04016 1.65430 A14 1.92208 -0.00252 0.00000 -0.01200 -0.01218 1.90990 A15 2.04776 0.00625 0.00000 0.05553 0.05431 2.10208 A16 2.29619 -0.00308 0.00000 0.01722 0.01738 2.31356 A17 1.69593 -0.00101 0.00000 -0.00920 -0.00910 1.68682 A18 1.81813 0.00004 0.00000 0.00358 0.00408 1.82221 A19 1.80385 -0.00353 0.00000 -0.03660 -0.03858 1.76528 A20 2.12815 0.00102 0.00000 0.00791 0.00800 2.13615 A21 1.89036 0.00384 0.00000 0.04970 0.05050 1.94086 A22 2.06769 -0.00040 0.00000 0.00445 0.00531 2.07300 A23 1.75901 -0.00216 0.00000 -0.05155 -0.05219 1.70682 A24 2.09941 -0.00352 0.00000 -0.00112 -0.00274 2.09667 A25 2.00768 0.00126 0.00000 0.00598 0.00563 2.01331 A26 2.14724 0.00259 0.00000 0.01143 0.01107 2.15832 A27 1.88169 0.00084 0.00000 -0.01606 -0.01620 1.86549 A28 2.16175 -0.00025 0.00000 0.00982 0.00989 2.17165 A29 2.23950 -0.00057 0.00000 0.00622 0.00628 2.24579 A30 1.83277 0.00304 0.00000 -0.07956 -0.09437 1.73840 A31 2.00951 -0.00066 0.00000 -0.02593 -0.02264 1.98688 A32 2.40512 -0.00194 0.00000 0.05743 0.05219 2.45731 A33 1.80832 -0.00003 0.00000 -0.06298 -0.06861 1.73972 A34 1.86559 0.00266 0.00000 -0.01245 -0.02073 1.84486 A35 2.03540 -0.00116 0.00000 -0.00003 0.00215 2.03755 A36 2.36294 -0.00114 0.00000 -0.00565 -0.00385 2.35909 A37 2.08123 -0.00008 0.00000 0.07966 0.08609 2.16732 A38 2.04164 -0.00104 0.00000 -0.00626 -0.00927 2.03237 A39 1.84461 0.00048 0.00000 0.01151 0.00894 1.85355 A40 1.80594 -0.00086 0.00000 -0.02596 -0.03136 1.77458 A41 1.87552 0.00057 0.00000 -0.01813 -0.02113 1.85439 A42 1.78870 0.00130 0.00000 -0.06317 -0.06151 1.72720 A43 2.17117 -0.00096 0.00000 0.03679 0.03929 2.21046 A44 1.75554 -0.00072 0.00000 -0.01072 -0.00986 1.74568 A45 1.97978 0.00126 0.00000 0.01007 0.00940 1.98918 A46 1.75435 0.00049 0.00000 -0.01501 -0.02076 1.73359 A47 1.90085 -0.00229 0.00000 -0.01858 -0.01875 1.88209 A48 1.85200 0.00338 0.00000 -0.01502 -0.01372 1.83829 A49 3.69421 0.00031 0.00000 0.01309 0.01192 3.70614 A50 1.88234 0.00287 0.00000 0.05045 0.05064 1.93297 D1 -0.05862 -0.00494 0.00000 0.02584 0.02577 -0.03285 D2 -2.11403 -0.00588 0.00000 0.02519 0.02408 -2.08995 D3 1.80561 -0.00370 0.00000 0.04488 0.04316 1.84877 D4 2.44865 -0.00925 0.00000 -0.00996 -0.00922 2.43943 D5 0.39324 -0.01019 0.00000 -0.01061 -0.01091 0.38233 D6 -1.97031 -0.00800 0.00000 0.00908 0.00817 -1.96214 D7 -1.92394 -0.00542 0.00000 0.04479 0.04525 -1.87870 D8 2.30383 -0.00636 0.00000 0.04414 0.04356 2.34739 D9 -0.05972 -0.00418 0.00000 0.06384 0.06264 0.00292 D10 -0.93877 0.00375 0.00000 -0.05353 -0.05252 -0.99128 D11 2.96220 0.00743 0.00000 -0.02605 -0.02490 2.93730 D12 2.92307 0.00555 0.00000 -0.03802 -0.03855 2.88452 D13 0.54085 0.00923 0.00000 -0.01054 -0.01093 0.52992 D14 1.07673 0.00083 0.00000 -0.09382 -0.09353 0.98320 D15 -1.30549 0.00451 0.00000 -0.06634 -0.06591 -1.37140 D16 0.56947 0.00366 0.00000 -0.00372 -0.00458 0.56489 D17 -2.82022 0.00549 0.00000 0.06671 0.06563 -2.75460 D18 2.67248 0.00537 0.00000 0.02811 0.02796 2.70044 D19 -0.71721 0.00720 0.00000 0.09854 0.09817 -0.61904 D20 -1.28326 0.00035 0.00000 0.01200 0.01369 -1.26958 D21 1.61023 0.00218 0.00000 0.08243 0.08390 1.69412 D22 0.78139 0.00635 0.00000 -0.05994 -0.06419 0.71719 D23 -1.15018 0.00673 0.00000 -0.04875 -0.04673 -1.19691 D24 -3.12019 0.00273 0.00000 -0.02938 -0.02901 3.13399 D25 2.88293 0.00380 0.00000 -0.07379 -0.07907 2.80386 D26 0.95137 0.00418 0.00000 -0.06260 -0.06161 0.88975 D27 -1.01864 0.00019 0.00000 -0.04323 -0.04389 -1.06254 D28 -1.36340 0.00259 0.00000 -0.07786 -0.08207 -1.44547 D29 2.98822 0.00297 0.00000 -0.06667 -0.06461 2.92361 D30 1.01821 -0.00102 0.00000 -0.04730 -0.04688 0.97132 D31 1.66438 -0.00254 0.00000 0.06807 0.06702 1.73140 D32 -0.21796 -0.00541 0.00000 0.01762 0.01639 -0.20157 D33 -2.20424 -0.00523 0.00000 0.04456 0.04318 -2.16107 D34 -2.18843 -0.00643 0.00000 0.05352 0.05430 -2.13414 D35 2.21241 -0.00931 0.00000 0.00306 0.00366 2.21607 D36 0.22613 -0.00912 0.00000 0.03000 0.03045 0.25658 D37 -0.11370 -0.00398 0.00000 0.08784 0.08932 -0.02438 D38 -1.99604 -0.00685 0.00000 0.03738 0.03869 -1.95735 D39 2.30087 -0.00667 0.00000 0.06432 0.06547 2.36634 D40 -1.09161 -0.00301 0.00000 -0.03579 -0.03552 -1.12713 D41 2.07193 -0.00403 0.00000 -0.03483 -0.03459 2.03734 D42 3.00985 0.00087 0.00000 0.01641 0.01679 3.02664 D43 -0.10980 -0.00015 0.00000 0.01737 0.01772 -0.09208 D44 0.98201 0.00365 0.00000 0.01093 0.01039 0.99240 D45 -2.13764 0.00262 0.00000 0.01190 0.01132 -2.12632 D46 -1.59497 0.00566 0.00000 -0.15881 -0.15741 -1.75238 D47 0.60026 0.00316 0.00000 -0.12333 -0.12455 0.47571 D48 2.57707 0.00456 0.00000 -0.19710 -0.19882 2.37824 D49 2.91101 0.00240 0.00000 -0.12064 -0.11765 2.79336 D50 -1.17694 -0.00010 0.00000 -0.08516 -0.08480 -1.26174 D51 0.79987 0.00129 0.00000 -0.15893 -0.15907 0.64079 D52 0.53439 0.00634 0.00000 -0.13701 -0.13447 0.39992 D53 2.72963 0.00384 0.00000 -0.10153 -0.10161 2.62801 D54 -1.57676 0.00523 0.00000 -0.17530 -0.17589 -1.75264 D55 0.10768 -0.00273 0.00000 0.00988 0.00986 0.11754 D56 -3.05713 -0.00164 0.00000 0.00890 0.00892 -3.04822 D57 -2.76531 -0.00442 0.00000 -0.06537 -0.06541 -2.83072 D58 0.35306 -0.00332 0.00000 -0.06635 -0.06636 0.28670 D59 0.81991 -0.00602 0.00000 0.20963 0.20584 1.02575 D60 -2.08905 -0.00711 0.00000 0.35177 0.33869 -1.75036 D61 -2.53518 0.00445 0.00000 -0.21446 -0.20837 -2.74355 D62 -0.60303 0.00347 0.00000 -0.22356 -0.22070 -0.82373 D63 1.33813 0.00667 0.00000 -0.25297 -0.25029 1.08784 D64 0.29045 0.00656 0.00000 -0.43528 -0.43595 -0.14549 D65 2.22261 0.00558 0.00000 -0.44438 -0.44828 1.77432 D66 -2.11941 0.00877 0.00000 -0.47378 -0.47787 -2.59728 D67 -0.68129 0.00460 0.00000 -0.11196 -0.11206 -0.79334 D68 2.28312 0.00613 0.00000 -0.19492 -0.19429 2.08883 D69 2.58906 -0.00424 0.00000 0.00610 0.00570 2.59476 D70 0.28571 -0.00188 0.00000 -0.02569 -0.02327 0.26243 D71 -1.59859 -0.00317 0.00000 0.06122 0.06236 -1.53623 D72 -0.32625 -0.00634 0.00000 0.11146 0.11034 -0.21591 D73 -2.62960 -0.00397 0.00000 0.07966 0.08136 -2.54824 D74 1.76929 -0.00527 0.00000 0.16657 0.16699 1.93628 D75 0.10305 -0.00118 0.00000 0.10463 0.10336 0.20641 D76 -2.13553 -0.00005 0.00000 0.07451 0.07232 -2.06321 D77 2.16891 0.00115 0.00000 0.10562 0.10464 2.27355 D78 2.42937 -0.00292 0.00000 0.18573 0.18609 2.61546 D79 0.19080 -0.00179 0.00000 0.15561 0.15505 0.34584 D80 -1.78795 -0.00059 0.00000 0.18672 0.18737 -1.60058 D81 -1.90504 -0.00213 0.00000 0.13564 0.13578 -1.76926 D82 2.13957 -0.00100 0.00000 0.10552 0.10474 2.24431 D83 0.16082 0.00020 0.00000 0.13662 0.13706 0.29789 Item Value Threshold Converged? Maximum Force 0.010186 0.000450 NO RMS Force 0.004034 0.000300 NO Maximum Displacement 0.790777 0.001800 NO RMS Displacement 0.108083 0.001200 NO Predicted change in Energy= 3.475023D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084313 0.644403 1.240209 2 6 0 1.580388 1.275735 -0.116652 3 6 0 1.397646 -1.305096 -0.106370 4 6 0 1.853256 -0.649020 1.266617 5 1 0 0.923187 1.313862 2.105650 6 1 0 0.021334 0.251518 1.122098 7 1 0 2.946613 -0.336285 1.230438 8 1 0 1.909621 -1.289090 2.172069 9 6 0 2.644848 0.473443 -0.912410 10 6 0 2.647811 -0.883364 -0.869833 11 1 0 0.939785 -2.291315 0.091515 12 1 0 2.078441 2.253373 0.049957 13 1 0 3.244452 1.059902 -1.616326 14 1 0 3.366527 -1.575027 -1.302132 15 6 0 -1.106860 1.197238 -0.462632 16 8 0 -1.785769 0.310457 -1.405686 17 6 0 -1.114975 -0.914559 -1.108755 18 6 0 0.357254 -0.568910 -1.038382 19 6 0 0.310545 1.025587 -0.932936 20 1 0 0.757052 -0.664542 -2.096970 21 1 0 0.368764 1.395313 -1.993009 22 8 0 -1.743585 1.418498 0.549539 23 8 0 -1.805169 -1.834340 -0.711636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576624 0.000000 3 C 2.389979 2.587313 0.000000 4 C 1.504963 2.385911 1.588430 0.000000 5 H 1.105949 2.317756 3.460792 2.328499 0.000000 6 H 1.139400 2.239235 2.413797 2.046409 1.705663 7 H 2.104758 2.505959 2.263835 1.137780 2.753767 8 H 2.299542 3.453255 2.335306 1.110274 2.784390 9 C 2.664258 1.552411 2.316983 2.575791 3.574788 10 C 3.038236 2.523566 1.524351 2.291431 4.081131 11 H 3.155762 3.630090 1.105181 2.216400 4.129687 12 H 2.234676 1.109771 3.626379 3.155132 2.538339 13 H 3.605362 2.250492 3.359147 3.628664 4.393845 14 H 4.074048 3.566861 2.319310 3.121851 5.092010 15 C 2.829582 2.710565 3.558251 3.893746 3.275784 16 O 3.917863 3.731539 3.798995 4.615658 4.546949 17 C 3.575593 3.612012 2.733233 3.810945 4.410483 18 C 2.681925 2.397573 1.578934 2.749084 3.708105 19 C 2.338071 1.530161 2.701311 3.165801 3.113107 20 H 3.599611 2.892095 2.187044 3.537743 4.647978 21 H 3.395522 2.236748 3.451117 4.124097 4.136789 22 O 3.012184 3.393079 4.208980 4.210237 3.089352 23 O 4.278198 4.635576 3.302192 4.324644 5.029135 6 7 8 9 10 6 H 0.000000 7 H 2.985717 0.000000 8 H 2.653590 1.694066 0.000000 9 C 3.327356 2.310524 3.627822 0.000000 10 C 3.486277 2.190826 3.156375 1.357478 0.000000 11 H 2.893381 3.024343 2.504743 3.399852 2.413270 12 H 3.064083 2.975498 4.132905 2.101219 3.318029 13 H 4.305919 3.184668 4.653114 1.094969 2.165528 14 H 4.517020 2.850390 3.778148 2.206565 1.087121 15 C 2.163002 4.652830 4.714089 3.847271 4.311876 16 O 3.107859 5.455535 5.386538 4.460970 4.622660 17 C 2.761818 4.722576 4.477975 4.012650 3.770493 18 C 2.335298 3.450571 3.638062 2.517032 2.318177 19 C 2.214947 3.672021 4.189967 2.398802 3.018425 20 H 3.426784 3.996696 4.465777 2.502391 2.264668 21 H 3.336595 4.475974 5.189232 2.682926 3.412909 22 O 2.191941 5.053795 4.827996 4.721098 5.157281 23 O 3.324079 5.347453 4.734207 5.016853 4.556140 11 12 13 14 15 11 H 0.000000 12 H 4.685345 0.000000 13 H 4.411220 2.358062 0.000000 14 H 2.888667 4.259573 2.656401 0.000000 15 C 4.082381 3.394748 4.503752 5.329296 0.000000 16 O 4.054562 4.563545 5.090104 5.487433 1.461728 17 C 2.749208 4.645031 4.812558 4.534034 2.208444 18 C 2.140722 3.480266 3.364960 3.183953 2.365248 19 C 3.528070 2.366219 3.012641 4.029704 1.503226 20 H 2.732993 3.856111 3.064617 2.875779 3.100234 21 H 4.273468 2.798745 2.919584 4.276308 2.135124 22 O 4.601410 3.943917 5.449777 6.205088 1.216085 23 O 2.896316 5.689627 5.890141 5.211752 3.120914 16 17 18 19 20 16 O 0.000000 17 C 1.427864 0.000000 18 C 2.345367 1.513896 0.000000 19 C 2.264826 2.413956 1.598662 0.000000 20 H 2.809704 2.131563 1.135603 2.100209 0.000000 21 H 2.482715 2.884249 2.183945 1.124207 2.098708 22 O 2.247763 2.930570 3.299213 2.563506 4.194788 23 O 2.254381 1.216581 2.526687 3.564323 3.138878 21 22 23 21 H 0.000000 22 O 3.305617 0.000000 23 O 4.098605 3.489314 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955395 -1.143413 1.096840 2 6 0 -1.201746 -1.238501 -0.457512 3 6 0 -1.139700 1.163815 0.501246 4 6 0 -1.776480 0.065610 1.456005 5 1 0 -0.903005 -2.081104 1.680891 6 1 0 0.094043 -0.750031 1.302175 7 1 0 -2.835119 -0.197163 1.132312 8 1 0 -2.004102 0.338960 2.507755 9 6 0 -2.162195 -0.188514 -1.078032 10 6 0 -2.233139 1.062566 -0.556007 11 1 0 -0.763894 2.006507 1.109575 12 1 0 -1.675194 -2.203366 -0.734051 13 1 0 -2.615894 -0.474463 -2.032677 14 1 0 -2.904996 1.873799 -0.824971 15 6 0 1.500084 -1.080737 -0.307876 16 8 0 2.278752 0.075240 -0.748378 17 6 0 1.514814 1.121910 -0.148649 18 6 0 0.067104 0.795778 -0.448073 19 6 0 0.168539 -0.730893 -0.911437 20 1 0 -0.164263 1.270732 -1.453300 21 1 0 0.295362 -0.694764 -2.027883 22 8 0 1.978165 -1.659781 0.648686 23 8 0 2.091303 1.827688 0.657334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4459218 0.8103497 0.6978871 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 476.2032338312 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998259 -0.051165 0.006024 0.028708 Ang= -6.76 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) = 0.140584090123E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001047666 -0.013977863 -0.005164535 2 6 -0.006876132 -0.010531440 0.005554618 3 6 0.005094397 0.017105684 0.006391616 4 6 -0.000420446 0.006523766 0.009551482 5 1 0.022583989 0.003301337 0.001559917 6 1 0.000336693 0.005034100 0.010787074 7 1 0.000801317 -0.007370533 0.001408159 8 1 -0.022550043 -0.003762513 -0.002495469 9 6 0.001548192 0.005335642 -0.001072302 10 6 -0.008454332 0.004943416 -0.005620570 11 1 0.016693976 -0.009687459 -0.007190693 12 1 -0.016407571 0.008760189 -0.002590903 13 1 0.006680443 0.001405632 0.007130689 14 1 -0.001081477 -0.000251434 -0.001441017 15 6 -0.004442576 -0.021295061 -0.012453139 16 8 -0.012773288 -0.009043312 0.022862815 17 6 0.003125992 0.013505037 0.021468453 18 6 -0.008443589 -0.005162182 -0.017757078 19 6 0.025310441 0.003624052 -0.010482107 20 1 -0.004650274 -0.013964878 0.000045008 21 1 0.002218836 0.009139381 0.004018895 22 8 -0.000714299 0.023670897 -0.009565342 23 8 0.001372084 -0.007302459 -0.014945571 ------------------------------------------------------------------- Cartesian Forces: Max 0.025310441 RMS 0.010544456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011247334 RMS 0.004865774 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- 0.00632 0.00779 0.00818 0.01106 0.01427 Eigenvalues --- 0.01624 0.01764 0.02466 0.02549 0.02758 Eigenvalues --- 0.03212 0.03373 0.03722 0.03825 0.04089 Eigenvalues --- 0.04240 0.04461 0.04650 0.04774 0.05037 Eigenvalues --- 0.05207 0.05903 0.06051 0.06953 0.07225 Eigenvalues --- 0.07710 0.08343 0.09065 0.09866 0.10328 Eigenvalues --- 0.10610 0.10927 0.12486 0.14053 0.15322 Eigenvalues --- 0.15734 0.17023 0.21711 0.24367 0.26331 Eigenvalues --- 0.27064 0.29232 0.30222 0.31233 0.32302 Eigenvalues --- 0.34066 0.35037 0.37344 0.37602 0.38002 Eigenvalues --- 0.38090 0.39173 0.39805 0.40357 0.40777 Eigenvalues --- 0.41646 0.41799 0.42846 0.48033 0.60561 Eigenvalues --- 0.76325 1.33930 1.35190 Eigenvectors required to have negative eigenvalues: D66 D36 D65 D39 D35 1 0.23186 -0.21857 0.21592 -0.20128 -0.19368 D64 D54 D52 D38 D48 1 0.19053 0.18684 0.17769 -0.17639 0.17270 RFO step: Lambda0=4.462947133D-02 Lambda=-2.92175964D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.10802079 RMS(Int)= 0.01622692 Iteration 2 RMS(Cart)= 0.01451582 RMS(Int)= 0.00217245 Iteration 3 RMS(Cart)= 0.00046142 RMS(Int)= 0.00211699 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00211699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97939 0.00526 0.00000 0.00504 0.00533 2.98471 R2 2.84397 -0.00874 0.00000 -0.03572 -0.03505 2.80892 R3 2.08994 -0.00007 0.00000 -0.00163 -0.00163 2.08831 R4 2.15315 -0.00317 0.00000 0.00018 0.00018 2.15334 R5 2.93363 -0.00044 0.00000 0.02816 0.02826 2.96189 R6 2.09716 -0.00004 0.00000 -0.00108 -0.00108 2.09608 R7 2.89159 0.00091 0.00000 -0.01994 -0.01939 2.87220 R8 3.00170 0.00116 0.00000 0.01380 0.01490 3.01660 R9 2.88061 -0.00163 0.00000 -0.00037 -0.00006 2.88055 R10 2.08849 0.00044 0.00000 -0.00661 -0.00661 2.08188 R11 2.98375 0.00283 0.00000 0.05757 0.05574 3.03949 R12 2.15009 -0.00130 0.00000 0.01358 0.01358 2.16368 R13 2.09811 -0.00101 0.00000 -0.01137 -0.01137 2.08675 R14 2.56526 0.00166 0.00000 0.00722 0.00800 2.57327 R15 2.06919 -0.00017 0.00000 -0.00095 -0.00095 2.06824 R16 2.05436 0.00002 0.00000 -0.00100 -0.00100 2.05336 R17 2.76227 -0.00160 0.00000 0.02134 0.02385 2.78611 R18 2.84069 0.00708 0.00000 0.02255 0.02358 2.86426 R19 2.29807 -0.00328 0.00000 -0.00066 -0.00066 2.29741 R20 2.69827 0.00123 0.00000 -0.00966 -0.00894 2.68934 R21 2.86085 0.00063 0.00000 -0.01388 -0.01604 2.84481 R22 2.29901 -0.00014 0.00000 0.00206 0.00206 2.30106 R23 3.02103 0.00596 0.00000 0.00229 -0.00138 3.01965 R24 2.14598 -0.00050 0.00000 0.00005 0.00005 2.14602 R25 2.12444 -0.00067 0.00000 -0.00178 -0.00178 2.12266 A1 1.77061 0.00572 0.00000 0.01609 0.01601 1.78661 A2 2.06793 -0.00294 0.00000 -0.01739 -0.01945 2.04848 A3 1.92027 0.00121 0.00000 0.01823 0.01935 1.93962 A4 2.19069 -0.00219 0.00000 0.03904 0.03971 2.23040 A5 1.75396 -0.00514 0.00000 -0.07123 -0.07147 1.68248 A6 1.72534 0.00278 0.00000 0.00276 0.00368 1.72902 A7 2.03750 -0.00429 0.00000 -0.01994 -0.01961 2.01789 A8 1.94417 -0.00166 0.00000 0.00585 0.00389 1.94807 A9 1.70371 0.00995 0.00000 0.05241 0.05205 1.75577 A10 1.79723 0.00405 0.00000 -0.01910 -0.01829 1.77894 A11 1.78349 -0.00499 0.00000 -0.04107 -0.04186 1.74163 A12 2.20998 -0.00447 0.00000 0.01622 0.01545 2.22543 A13 1.65430 0.00290 0.00000 0.00404 0.00441 1.65871 A14 1.90990 -0.00127 0.00000 -0.01405 -0.01680 1.89310 A15 2.10208 0.00319 0.00000 0.01848 0.01494 2.11701 A16 2.31356 -0.00259 0.00000 0.09151 0.09072 2.40429 A17 1.68682 -0.00384 0.00000 -0.09182 -0.09128 1.59554 A18 1.82221 0.00196 0.00000 -0.00220 0.00271 1.82492 A19 1.76528 0.00318 0.00000 0.02719 0.02485 1.79013 A20 2.13615 -0.00194 0.00000 0.08238 0.08230 2.21845 A21 1.94086 -0.00224 0.00000 -0.03894 -0.03743 1.90343 A22 2.07300 -0.00087 0.00000 -0.01775 -0.02326 2.04974 A23 1.70682 0.00225 0.00000 0.00460 0.00588 1.71270 A24 2.09667 -0.00019 0.00000 0.01836 0.01773 2.11440 A25 2.01331 -0.00011 0.00000 -0.01433 -0.01421 1.99910 A26 2.15832 0.00060 0.00000 -0.00522 -0.00494 2.15338 A27 1.86549 0.00140 0.00000 -0.00898 -0.01020 1.85529 A28 2.17165 -0.00095 0.00000 0.00936 0.00932 2.18096 A29 2.24579 -0.00041 0.00000 0.00074 0.00084 2.24662 A30 1.73840 0.00566 0.00000 0.01413 0.00794 1.74634 A31 1.98688 -0.00500 0.00000 -0.06791 -0.06821 1.91867 A32 2.45731 -0.00005 0.00000 -0.00350 -0.00599 2.45132 A33 1.73972 0.00383 0.00000 0.07516 0.06748 1.80719 A34 1.84486 0.00240 0.00000 0.04293 0.03157 1.87643 A35 2.03755 -0.00073 0.00000 -0.00003 0.00456 2.04211 A36 2.35909 -0.00052 0.00000 -0.02259 -0.01857 2.34052 A37 2.16732 -0.00169 0.00000 -0.00808 -0.00162 2.16570 A38 2.03237 -0.00181 0.00000 0.00384 0.00194 2.03431 A39 1.85355 -0.00160 0.00000 -0.03318 -0.03462 1.81893 A40 1.77458 0.00200 0.00000 0.02132 0.01562 1.79020 A41 1.85439 0.00136 0.00000 0.02610 0.02583 1.88022 A42 1.72720 0.00305 0.00000 -0.00836 -0.00659 1.72061 A43 2.21046 0.00051 0.00000 -0.00684 -0.00427 2.20620 A44 1.74568 0.00098 0.00000 -0.00694 -0.00815 1.73753 A45 1.98918 0.00209 0.00000 0.04530 0.04532 2.03450 A46 1.73359 -0.00070 0.00000 -0.00088 -0.00315 1.73044 A47 1.88209 -0.00390 0.00000 -0.03393 -0.03472 1.84738 A48 1.83829 0.00176 0.00000 0.00044 0.00108 1.83937 A49 3.70614 0.00093 0.00000 -0.01175 -0.01257 3.69356 A50 1.93297 -0.00037 0.00000 -0.09590 -0.09480 1.83817 D1 -0.03285 -0.00762 0.00000 -0.00959 -0.00944 -0.04229 D2 -2.08995 -0.00866 0.00000 0.02533 0.02517 -2.06479 D3 1.84877 -0.00902 0.00000 -0.03327 -0.03489 1.81388 D4 2.43943 -0.00748 0.00000 0.05045 0.05035 2.48978 D5 0.38233 -0.00851 0.00000 0.08536 0.08496 0.46729 D6 -1.96214 -0.00887 0.00000 0.02677 0.02490 -1.93723 D7 -1.87870 -0.00480 0.00000 0.05671 0.05704 -1.82166 D8 2.34739 -0.00583 0.00000 0.09163 0.09165 2.43903 D9 0.00292 -0.00619 0.00000 0.03304 0.03159 0.03451 D10 -0.99128 0.00794 0.00000 0.01979 0.01983 -0.97146 D11 2.93730 0.00754 0.00000 -0.05839 -0.06074 2.87657 D12 2.88452 0.00780 0.00000 -0.01504 -0.01553 2.86900 D13 0.52992 0.00740 0.00000 -0.09323 -0.09609 0.43384 D14 0.98320 0.00934 0.00000 0.02243 0.02327 1.00647 D15 -1.37140 0.00893 0.00000 -0.05575 -0.05729 -1.42868 D16 0.56489 0.00512 0.00000 -0.01327 -0.01220 0.55269 D17 -2.75460 0.00693 0.00000 -0.02098 -0.02112 -2.77572 D18 2.70044 0.00349 0.00000 -0.03184 -0.03149 2.66895 D19 -0.61904 0.00530 0.00000 -0.03955 -0.04042 -0.65945 D20 -1.26958 -0.00214 0.00000 -0.04390 -0.04244 -1.31201 D21 1.69412 -0.00032 0.00000 -0.05161 -0.05136 1.64277 D22 0.71719 0.00694 0.00000 -0.05356 -0.05479 0.66240 D23 -1.19691 0.00681 0.00000 -0.04337 -0.04185 -1.23877 D24 3.13399 0.00346 0.00000 -0.05677 -0.05559 3.07839 D25 2.80386 0.00424 0.00000 -0.06905 -0.07158 2.73228 D26 0.88975 0.00410 0.00000 -0.05886 -0.05864 0.83111 D27 -1.06254 0.00076 0.00000 -0.07225 -0.07238 -1.13491 D28 -1.44547 0.00243 0.00000 -0.12417 -0.12666 -1.57213 D29 2.92361 0.00230 0.00000 -0.11398 -0.11372 2.80989 D30 0.97132 -0.00105 0.00000 -0.12738 -0.12746 0.84386 D31 1.73140 -0.00603 0.00000 -0.01097 -0.00957 1.72183 D32 -0.20157 -0.00566 0.00000 0.08493 0.08523 -0.11634 D33 -2.16107 -0.00636 0.00000 0.11963 0.11851 -2.04256 D34 -2.13414 -0.00794 0.00000 0.09248 0.09274 -2.04140 D35 2.21607 -0.00757 0.00000 0.18838 0.18754 2.40362 D36 0.25658 -0.00826 0.00000 0.22308 0.22082 0.47740 D37 -0.02438 -0.00392 0.00000 0.09094 0.09267 0.06829 D38 -1.95735 -0.00355 0.00000 0.18685 0.18747 -1.76988 D39 2.36634 -0.00425 0.00000 0.22154 0.22075 2.58709 D40 -1.12713 0.00098 0.00000 0.00169 0.00095 -1.12619 D41 2.03734 -0.00092 0.00000 -0.04706 -0.04675 1.99058 D42 3.02664 0.00135 0.00000 -0.04316 -0.04697 2.97967 D43 -0.09208 -0.00055 0.00000 -0.09192 -0.09467 -0.18675 D44 0.99240 0.00413 0.00000 0.00577 0.00353 0.99593 D45 -2.12632 0.00223 0.00000 -0.04298 -0.04416 -2.17049 D46 -1.75238 0.00370 0.00000 -0.19651 -0.19324 -1.94562 D47 0.47571 0.00284 0.00000 -0.16544 -0.16638 0.30933 D48 2.37824 0.00468 0.00000 -0.19454 -0.19472 2.18353 D49 2.79336 0.00194 0.00000 -0.14878 -0.14468 2.64867 D50 -1.26174 0.00109 0.00000 -0.11771 -0.11782 -1.37956 D51 0.64079 0.00292 0.00000 -0.14680 -0.14616 0.49463 D52 0.39992 0.00590 0.00000 -0.20459 -0.20325 0.19667 D53 2.62801 0.00505 0.00000 -0.17352 -0.17639 2.45162 D54 -1.75264 0.00688 0.00000 -0.20261 -0.20473 -1.95737 D55 0.11754 -0.00213 0.00000 0.02163 0.02065 0.13819 D56 -3.04822 -0.00013 0.00000 0.07329 0.07089 -2.97732 D57 -2.83072 -0.00402 0.00000 0.03068 0.03105 -2.79967 D58 0.28670 -0.00202 0.00000 0.08233 0.08130 0.36800 D59 1.02575 -0.00945 0.00000 -0.12544 -0.12648 0.89927 D60 -1.75036 -0.01072 0.00000 -0.03170 -0.03483 -1.78519 D61 -2.74355 0.00910 0.00000 0.01530 0.01904 -2.72452 D62 -0.82373 0.01003 0.00000 0.00232 0.00377 -0.81996 D63 1.08784 0.01054 0.00000 -0.00733 -0.00590 1.08195 D64 -0.14549 0.00981 0.00000 -0.14824 -0.14719 -0.29268 D65 1.77432 0.01073 0.00000 -0.16122 -0.16245 1.61187 D66 -2.59728 0.01125 0.00000 -0.17088 -0.17212 -2.76940 D67 -0.79334 0.00550 0.00000 0.20705 0.20757 -0.58578 D68 2.08883 0.00893 0.00000 0.26452 0.26590 2.35473 D69 2.59476 -0.00227 0.00000 -0.18781 -0.19079 2.40397 D70 0.26243 -0.00020 0.00000 -0.21035 -0.21025 0.05218 D71 -1.53623 -0.00456 0.00000 -0.21604 -0.21635 -1.75258 D72 -0.21591 -0.00676 0.00000 -0.27002 -0.27128 -0.48719 D73 -2.54824 -0.00469 0.00000 -0.29255 -0.29075 -2.83899 D74 1.93628 -0.00905 0.00000 -0.29824 -0.29684 1.63944 D75 0.20641 -0.00426 0.00000 0.10687 0.10581 0.31222 D76 -2.06321 -0.00491 0.00000 0.11709 0.11443 -1.94878 D77 2.27355 -0.00096 0.00000 0.15376 0.15249 2.42605 D78 2.61546 -0.00626 0.00000 0.11954 0.12074 2.73620 D79 0.34584 -0.00690 0.00000 0.12976 0.12936 0.47520 D80 -1.60058 -0.00296 0.00000 0.16642 0.16743 -1.43315 D81 -1.76926 -0.00353 0.00000 0.14968 0.14977 -1.61948 D82 2.24431 -0.00417 0.00000 0.15990 0.15839 2.40270 D83 0.29789 -0.00023 0.00000 0.19656 0.19646 0.49435 Item Value Threshold Converged? Maximum Force 0.011247 0.000450 NO RMS Force 0.004866 0.000300 NO Maximum Displacement 0.926608 0.001800 NO RMS Displacement 0.116834 0.001200 NO Predicted change in Energy= 2.113998D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149322 0.698107 1.291575 2 6 0 1.574118 1.288537 -0.110417 3 6 0 1.336888 -1.309395 -0.021808 4 6 0 1.857629 -0.608496 1.314530 5 1 0 1.018159 1.412039 2.124826 6 1 0 0.094021 0.269854 1.254275 7 1 0 2.934142 -0.252654 1.155007 8 1 0 2.035191 -1.254727 2.192167 9 6 0 2.575855 0.413001 -0.939026 10 6 0 2.563573 -0.945770 -0.850402 11 1 0 0.780172 -2.218797 0.255258 12 1 0 2.136543 2.238220 -0.000389 13 1 0 3.132715 0.961454 -1.705159 14 1 0 3.277891 -1.659574 -1.251552 15 6 0 -1.118131 1.194619 -0.401844 16 8 0 -1.819092 0.306843 -1.347472 17 6 0 -1.074431 -0.904162 -1.282201 18 6 0 0.366543 -0.537705 -1.046486 19 6 0 0.302944 1.053086 -0.909651 20 1 0 0.906883 -0.600612 -2.043342 21 1 0 0.292446 1.442688 -1.963132 22 8 0 -1.738476 1.261276 0.641585 23 8 0 -1.709427 -1.940050 -1.201976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579443 0.000000 3 C 2.406287 2.610245 0.000000 4 C 1.486418 2.389474 1.596317 0.000000 5 H 1.105084 2.306655 3.480780 2.333207 0.000000 6 H 1.139497 2.256278 2.380574 1.971153 1.707770 7 H 2.026865 2.413759 2.247847 1.144968 2.717120 8 H 2.325810 3.461600 2.322132 1.104260 2.854914 9 C 2.663055 1.567365 2.311488 2.576397 3.579342 10 C 3.048033 2.553180 1.524319 2.301965 4.098726 11 H 3.117460 3.614618 1.101685 2.208176 4.090831 12 H 2.239581 1.109200 3.636685 3.148110 2.539665 13 H 3.603278 2.253754 3.348943 3.634434 4.398086 14 H 4.069024 3.591154 2.324304 3.115555 5.093243 15 C 2.873245 2.709605 3.527270 3.879731 3.315882 16 O 3.991132 3.742713 3.785474 4.630591 4.618258 17 C 3.759876 3.632605 2.750866 3.927773 4.620775 18 C 2.757989 2.381097 1.608428 2.793339 3.779329 19 C 2.384903 1.519900 2.727384 3.181962 3.138222 20 H 3.587077 2.783934 2.184921 3.489883 4.629987 21 H 3.446992 2.258097 3.526126 4.171358 4.151988 22 O 3.013141 3.396988 4.062794 4.108633 3.133970 23 O 4.620619 4.732541 3.327245 4.563959 5.453792 6 7 8 9 10 6 H 0.000000 7 H 2.889491 0.000000 8 H 2.640480 1.699400 0.000000 9 C 3.315202 2.226307 3.588593 0.000000 10 C 3.464982 2.153926 3.103525 1.361714 0.000000 11 H 2.768072 3.052025 2.501224 3.402522 2.454303 12 H 3.101700 2.859293 4.125318 2.098919 3.323052 13 H 4.297700 3.113526 4.615752 1.094465 2.166111 14 H 4.487638 2.808757 3.683395 2.210451 1.086594 15 C 2.251052 4.575948 4.761474 3.813794 4.282221 16 O 3.229621 5.400802 5.461047 4.415162 4.585179 17 C 3.029407 4.736360 4.675882 3.895802 3.663776 18 C 2.453553 3.394170 3.713136 2.407582 2.243191 19 C 2.310774 3.590401 4.236503 2.361503 3.018176 20 H 3.506100 3.802669 4.431758 2.243299 2.070474 21 H 3.430251 4.424425 5.251640 2.706106 3.478638 22 O 2.171716 4.938516 4.793239 4.672404 5.060109 23 O 3.764209 5.474067 5.100200 4.895880 4.401219 11 12 13 14 15 11 H 0.000000 12 H 4.665844 0.000000 13 H 4.414940 2.351325 0.000000 14 H 2.970153 4.249810 2.663949 0.000000 15 C 3.960650 3.441392 4.452268 5.309749 0.000000 16 O 3.962798 4.603466 5.007679 5.463994 1.474348 17 C 2.744375 4.672040 4.621633 4.417498 2.276361 18 C 2.166033 3.454414 3.214504 3.126754 2.370815 19 C 3.505707 2.365034 2.940890 4.040511 1.515702 20 H 2.813920 3.707383 2.740209 2.714776 3.165131 21 H 4.308783 2.808189 2.892277 4.363859 2.118699 22 O 4.313206 4.047508 5.415312 6.105675 1.215737 23 O 2.898160 5.804588 5.667297 4.995445 3.288767 16 17 18 19 20 16 O 0.000000 17 C 1.423135 0.000000 18 C 2.362383 1.505410 0.000000 19 C 2.291637 2.422143 1.597931 0.000000 20 H 2.956121 2.144081 1.135626 2.093971 0.000000 21 H 2.475434 2.799951 2.183503 1.123264 2.135191 22 O 2.207666 2.971705 3.242996 2.572367 4.203973 23 O 2.254267 1.217670 2.510060 3.618557 3.057298 21 22 23 21 H 0.000000 22 O 3.307885 0.000000 23 O 4.003720 3.694327 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 -1.154585 -1.314661 0.890008 2 6 0 -1.251244 -1.115790 -0.673881 3 6 0 -1.056464 1.083497 0.718448 4 6 0 -1.858422 -0.112227 1.407894 5 1 0 -1.208558 -2.349153 1.274875 6 1 0 -0.120438 -1.032920 1.276811 7 1 0 -2.869681 -0.234568 0.885075 8 1 0 -2.231919 0.050675 2.434223 9 6 0 -2.047842 0.147922 -1.148327 10 6 0 -2.064384 1.289612 -0.406346 11 1 0 -0.581653 1.686587 1.508731 12 1 0 -1.817944 -1.938353 -1.156131 13 1 0 -2.415710 0.093361 -2.177671 14 1 0 -2.675428 2.178159 -0.539749 15 6 0 1.437322 -1.174395 -0.342016 16 8 0 2.326342 -0.021034 -0.572461 17 6 0 1.578219 1.081567 -0.072564 18 6 0 0.123405 0.799019 -0.337024 19 6 0 0.164959 -0.660666 -0.985854 20 1 0 -0.180666 1.386277 -1.260234 21 1 0 0.413319 -0.498334 -2.069223 22 8 0 1.808975 -1.795489 0.634781 23 8 0 2.172545 1.880898 0.627840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3961239 0.8267331 0.6889336 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 475.4958615892 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998169 -0.052482 0.015393 0.025825 Ang= -6.94 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) = 0.420775414304E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0009 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 -0.020960478 -0.008199152 -0.011716108 2 6 0.002335657 -0.018982309 0.003287241 3 6 0.001040604 0.030908725 -0.001434113 4 6 0.022336073 0.003497962 -0.005667230 5 1 0.023500670 0.002287928 0.001883776 6 1 -0.005869294 0.012519956 0.003718848 7 1 0.005319281 -0.013410295 0.007719618 8 1 -0.024757390 -0.002932199 0.003934379 9 6 0.015798237 0.010648170 0.002060260 10 6 0.007000150 0.002037591 0.006317355 11 1 0.017401461 -0.014044233 -0.009544455 12 1 -0.017192460 0.010209148 -0.001255290 13 1 0.008146436 0.001509038 0.006800293 14 1 -0.002066355 -0.000475741 -0.003597398 15 6 0.001875005 -0.050015130 -0.014986386 16 8 -0.001295057 -0.010095022 0.012793771 17 6 -0.005675199 0.018024715 0.029323078 18 6 -0.020317655 -0.001270481 -0.009276579 19 6 0.002406874 0.002558724 -0.000946081 20 1 -0.014659812 -0.015041496 -0.007912160 21 1 0.006399440 0.009313390 0.003854072 22 8 -0.001536917 0.032096471 -0.002100845 23 8 0.000770729 -0.001145763 -0.013256046 ------------------------------------------------------------------- Cartesian Forces: Max 0.050015130 RMS 0.013387508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015295245 RMS 0.005434784 Search for a saddle point. Step number 44 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 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00008 0.00730 0.00932 0.01105 0.01426 Eigenvalues --- 0.01608 0.01779 0.02482 0.02537 0.02747 Eigenvalues --- 0.03187 0.03566 0.03704 0.03822 0.04118 Eigenvalues --- 0.04215 0.04473 0.04671 0.04810 0.05039 Eigenvalues --- 0.05170 0.05832 0.06080 0.06999 0.07396 Eigenvalues --- 0.07955 0.08324 0.09092 0.09871 0.10328 Eigenvalues --- 0.10652 0.10890 0.12114 0.13952 0.15232 Eigenvalues --- 0.15709 0.17047 0.21857 0.24387 0.26504 Eigenvalues --- 0.27583 0.29300 0.30781 0.31455 0.32300 Eigenvalues --- 0.33966 0.35170 0.37249 0.37605 0.37988 Eigenvalues --- 0.38124 0.39540 0.39911 0.40367 0.41181 Eigenvalues --- 0.41781 0.41797 0.42809 0.48076 0.60570 Eigenvalues --- 0.76100 1.34009 1.35183 Eigenvectors required to have negative eigenvalues: D72 D74 D73 D68 D69 1 -0.33409 -0.32872 -0.30524 0.24656 -0.16280 D71 D36 D70 D53 D34 1 -0.15743 0.15177 -0.13396 -0.13380 0.13066 RFO step: Lambda0=1.548969146D-02 Lambda=-5.25434921D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.07082250 RMS(Int)= 0.03235111 Iteration 2 RMS(Cart)= 0.02429053 RMS(Int)= 0.00271610 Iteration 3 RMS(Cart)= 0.00187005 RMS(Int)= 0.00151103 Iteration 4 RMS(Cart)= 0.00001288 RMS(Int)= 0.00151095 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00151095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98471 -0.00636 0.00000 0.00779 0.00828 2.99300 R2 2.80892 0.00585 0.00000 0.01388 0.01401 2.82293 R3 2.08831 0.00011 0.00000 0.00109 0.00109 2.08940 R4 2.15334 0.00061 0.00000 -0.00112 -0.00112 2.15222 R5 2.96189 0.00441 0.00000 0.01881 0.01863 2.98052 R6 2.09608 -0.00010 0.00000 0.00111 0.00111 2.09720 R7 2.87220 0.00835 0.00000 0.01903 0.01849 2.89069 R8 3.01660 -0.00310 0.00000 -0.01023 -0.00993 3.00667 R9 2.88055 0.00787 0.00000 0.02492 0.02573 2.90627 R10 2.08188 0.00040 0.00000 0.00324 0.00324 2.08512 R11 3.03949 0.00760 0.00000 0.01670 0.01610 3.05559 R12 2.16368 -0.00024 0.00000 -0.00529 -0.00529 2.15838 R13 2.08675 0.00086 0.00000 0.00814 0.00814 2.09489 R14 2.57327 0.00555 0.00000 0.02195 0.02281 2.59608 R15 2.06824 0.00014 0.00000 -0.00340 -0.00340 2.06484 R16 2.05336 0.00028 0.00000 -0.00256 -0.00256 2.05080 R17 2.78611 -0.00496 0.00000 -0.02602 -0.02584 2.76028 R18 2.86426 -0.00240 0.00000 -0.00551 -0.00615 2.85811 R19 2.29741 0.00074 0.00000 0.00315 0.00315 2.30056 R20 2.68934 -0.00910 0.00000 -0.03550 -0.03462 2.65472 R21 2.84481 -0.00095 0.00000 -0.00644 -0.00607 2.83874 R22 2.30106 -0.00030 0.00000 0.00289 0.00289 2.30395 R23 3.01965 -0.00481 0.00000 -0.04175 -0.04358 2.97608 R24 2.14602 0.00080 0.00000 0.00050 0.00050 2.14652 R25 2.12266 -0.00044 0.00000 -0.00407 -0.00407 2.11859 A1 1.78661 0.00261 0.00000 0.00031 -0.00064 1.78597 A2 2.04848 -0.00199 0.00000 0.00982 0.00975 2.05822 A3 1.93962 -0.00187 0.00000 -0.01229 -0.01205 1.92757 A4 2.23040 -0.00389 0.00000 -0.02757 -0.02689 2.20351 A5 1.68248 0.00390 0.00000 0.02422 0.02434 1.70682 A6 1.72902 0.00229 0.00000 0.00905 0.00922 1.73823 A7 2.01789 -0.00080 0.00000 -0.00079 -0.00157 2.01632 A8 1.94807 0.00146 0.00000 0.01620 0.01582 1.96388 A9 1.75577 -0.00413 0.00000 -0.03154 -0.03133 1.72444 A10 1.77894 -0.00179 0.00000 -0.03304 -0.03221 1.74673 A11 1.74163 0.00795 0.00000 0.07087 0.07106 1.81269 A12 2.22543 -0.00202 0.00000 -0.01487 -0.01515 2.21028 A13 1.65871 -0.00506 0.00000 -0.03538 -0.03956 1.61914 A14 1.89310 0.00155 0.00000 -0.01852 -0.01620 1.87690 A15 2.11701 0.00342 0.00000 0.07989 0.08034 2.19735 A16 2.40429 -0.00344 0.00000 0.01007 0.01050 2.41478 A17 1.59554 0.01131 0.00000 0.08149 0.08125 1.67679 A18 1.82492 -0.00567 0.00000 -0.07533 -0.07520 1.74972 A19 1.79013 -0.00428 0.00000 -0.06924 -0.06974 1.72039 A20 2.21845 -0.00170 0.00000 -0.01058 -0.00930 2.20915 A21 1.90343 0.00432 0.00000 0.06866 0.06858 1.97201 A22 2.04974 0.00123 0.00000 0.05526 0.05392 2.10365 A23 1.71270 -0.00206 0.00000 -0.06936 -0.07048 1.64222 A24 2.11440 -0.00472 0.00000 -0.04024 -0.04143 2.07297 A25 1.99910 0.00281 0.00000 0.01613 0.01650 2.01560 A26 2.15338 0.00173 0.00000 0.02151 0.02227 2.17565 A27 1.85529 -0.00002 0.00000 -0.02750 -0.02728 1.82801 A28 2.18096 -0.00004 0.00000 0.00763 0.00726 2.18822 A29 2.24662 0.00009 0.00000 0.01910 0.01872 2.26534 A30 1.74634 0.00531 0.00000 0.04639 0.04151 1.78785 A31 1.91867 -0.00211 0.00000 0.01031 0.00507 1.92374 A32 2.45132 0.00259 0.00000 0.03456 0.03049 2.48181 A33 1.80719 -0.00023 0.00000 0.02431 0.02384 1.83103 A34 1.87643 0.00023 0.00000 0.01747 0.00982 1.88625 A35 2.04211 -0.00152 0.00000 0.01940 0.01147 2.05359 A36 2.34052 0.00246 0.00000 0.01075 0.00283 2.34334 A37 2.16570 0.00010 0.00000 0.01716 0.01800 2.18370 A38 2.03431 -0.00465 0.00000 -0.06226 -0.06173 1.97258 A39 1.81893 0.00275 0.00000 0.02139 0.02229 1.84121 A40 1.79020 0.00263 0.00000 0.01831 0.01714 1.80734 A41 1.88022 -0.00238 0.00000 -0.04409 -0.04493 1.83529 A42 1.72061 0.00192 0.00000 0.05885 0.05973 1.78034 A43 2.20620 -0.00033 0.00000 -0.02204 -0.02218 2.18402 A44 1.73753 0.00421 0.00000 0.01516 0.01431 1.75184 A45 2.03450 -0.00017 0.00000 0.03466 0.03391 2.06841 A46 1.73044 -0.00320 0.00000 -0.02115 -0.02048 1.70996 A47 1.84738 -0.00079 0.00000 -0.03201 -0.03145 1.81592 A48 1.83937 0.00061 0.00000 0.03642 0.03462 1.87399 A49 3.69356 0.00004 0.00000 -0.00058 -0.00116 3.69240 A50 1.83817 0.00541 0.00000 0.04821 0.04797 1.88614 D1 -0.04229 -0.00653 0.00000 -0.02380 -0.02401 -0.06631 D2 -2.06479 -0.00473 0.00000 0.00784 0.00743 -2.05736 D3 1.81388 0.00013 0.00000 0.04056 0.04026 1.85414 D4 2.48978 -0.01179 0.00000 -0.05626 -0.05644 2.43334 D5 0.46729 -0.00998 0.00000 -0.02462 -0.02500 0.44228 D6 -1.93723 -0.00513 0.00000 0.00810 0.00783 -1.92940 D7 -1.82166 -0.01145 0.00000 -0.04718 -0.04711 -1.86877 D8 2.43903 -0.00965 0.00000 -0.01554 -0.01567 2.42337 D9 0.03451 -0.00479 0.00000 0.01717 0.01717 0.05168 D10 -0.97146 -0.00058 0.00000 -0.00837 -0.00819 -0.97964 D11 2.87657 0.00545 0.00000 0.00636 0.00579 2.88236 D12 2.86900 0.00407 0.00000 0.00845 0.00848 2.87748 D13 0.43384 0.01010 0.00000 0.02318 0.02245 0.45629 D14 1.00647 -0.00086 0.00000 -0.01420 -0.01388 0.99259 D15 -1.42868 0.00517 0.00000 0.00052 0.00009 -1.42859 D16 0.55269 0.00626 0.00000 0.02290 0.02199 0.57467 D17 -2.77572 0.00556 0.00000 0.01097 0.01056 -2.76516 D18 2.66895 0.00640 0.00000 0.01968 0.01872 2.68767 D19 -0.65945 0.00570 0.00000 0.00776 0.00730 -0.65216 D20 -1.31201 0.00689 0.00000 0.02040 0.01905 -1.29296 D21 1.64277 0.00619 0.00000 0.00848 0.00763 1.65039 D22 0.66240 0.00056 0.00000 -0.06127 -0.06090 0.60150 D23 -1.23877 0.00139 0.00000 -0.03665 -0.03654 -1.27531 D24 3.07839 -0.00184 0.00000 -0.10262 -0.10233 2.97606 D25 2.73228 0.00092 0.00000 -0.04975 -0.05093 2.68135 D26 0.83111 0.00175 0.00000 -0.02513 -0.02657 0.80454 D27 -1.13491 -0.00148 0.00000 -0.09110 -0.09236 -1.22727 D28 -1.57213 0.00467 0.00000 -0.03799 -0.03847 -1.61060 D29 2.80989 0.00550 0.00000 -0.01337 -0.01411 2.79578 D30 0.84386 0.00227 0.00000 -0.07934 -0.07990 0.76397 D31 1.72183 0.00256 0.00000 0.07895 0.07781 1.79963 D32 -0.11634 -0.00285 0.00000 0.03074 0.02984 -0.08650 D33 -2.04256 -0.00390 0.00000 0.04020 0.03815 -2.00441 D34 -2.04140 -0.00421 0.00000 0.05517 0.05583 -1.98556 D35 2.40362 -0.00962 0.00000 0.00696 0.00787 2.41149 D36 0.47740 -0.01067 0.00000 0.01642 0.01618 0.49357 D37 0.06829 -0.00812 0.00000 -0.00634 -0.00600 0.06229 D38 -1.76988 -0.01353 0.00000 -0.05455 -0.05397 -1.82384 D39 2.58709 -0.01457 0.00000 -0.04508 -0.04566 2.54143 D40 -1.12619 -0.00470 0.00000 -0.09008 -0.08914 -1.21532 D41 1.99058 -0.00318 0.00000 -0.12048 -0.12038 1.87021 D42 2.97967 0.00272 0.00000 -0.01733 -0.01598 2.96369 D43 -0.18675 0.00423 0.00000 -0.04774 -0.04722 -0.23396 D44 0.99593 -0.00033 0.00000 -0.00288 -0.00257 0.99336 D45 -2.17049 0.00119 0.00000 -0.03329 -0.03381 -2.20429 D46 -1.94562 0.00941 0.00000 0.01736 0.01877 -1.92685 D47 0.30933 0.00804 0.00000 -0.01072 -0.00922 0.30011 D48 2.18353 0.01003 0.00000 0.04623 0.04743 2.23095 D49 2.64867 0.00807 0.00000 0.00103 -0.00057 2.64810 D50 -1.37956 0.00670 0.00000 -0.02705 -0.02857 -1.40813 D51 0.49463 0.00869 0.00000 0.02991 0.02808 0.52272 D52 0.19667 0.00888 0.00000 -0.01903 -0.01875 0.17791 D53 2.45162 0.00751 0.00000 -0.04710 -0.04675 2.40487 D54 -1.95737 0.00950 0.00000 0.00985 0.00990 -1.94747 D55 0.13819 -0.00105 0.00000 0.02613 0.02511 0.16331 D56 -2.97732 -0.00264 0.00000 0.05833 0.05854 -2.91879 D57 -2.79967 -0.00031 0.00000 0.04057 0.03922 -2.76045 D58 0.36800 -0.00190 0.00000 0.07277 0.07264 0.44064 D59 0.89927 -0.00211 0.00000 -0.09822 -0.09863 0.80064 D60 -1.78519 -0.01002 0.00000 -0.21868 -0.21801 -2.00320 D61 -2.72452 0.00213 0.00000 0.02980 0.03070 -2.69382 D62 -0.81996 0.00483 0.00000 0.02263 0.02362 -0.79635 D63 1.08195 0.00414 0.00000 0.04563 0.04561 1.12756 D64 -0.29268 0.01259 0.00000 0.20744 0.20841 -0.08427 D65 1.61187 0.01530 0.00000 0.20027 0.20133 1.81320 D66 -2.76940 0.01460 0.00000 0.22327 0.22332 -2.54608 D67 -0.58578 0.00131 0.00000 0.14983 0.14778 -0.43800 D68 2.35473 0.00646 0.00000 0.34610 0.34521 2.69994 D69 2.40397 -0.00189 0.00000 -0.18564 -0.18630 2.21768 D70 0.05218 0.00217 0.00000 -0.12703 -0.12783 -0.07566 D71 -1.75258 -0.00020 0.00000 -0.18490 -0.18493 -1.93751 D72 -0.48719 -0.00755 0.00000 -0.43179 -0.43220 -0.91939 D73 -2.83899 -0.00348 0.00000 -0.37318 -0.37374 3.07046 D74 1.63944 -0.00586 0.00000 -0.43105 -0.43083 1.20861 D75 0.31222 -0.00381 0.00000 0.04043 0.03912 0.35133 D76 -1.94878 -0.00379 0.00000 0.06621 0.06513 -1.88365 D77 2.42605 -0.00199 0.00000 0.09813 0.09739 2.52344 D78 2.73620 -0.00524 0.00000 0.02701 0.02697 2.76317 D79 0.47520 -0.00522 0.00000 0.05280 0.05299 0.52819 D80 -1.43315 -0.00342 0.00000 0.08471 0.08524 -1.34791 D81 -1.61948 -0.00654 0.00000 0.00236 0.00254 -1.61694 D82 2.40270 -0.00652 0.00000 0.02815 0.02856 2.43126 D83 0.49435 -0.00472 0.00000 0.06006 0.06081 0.55516 Item Value Threshold Converged? Maximum Force 0.015295 0.000450 NO RMS Force 0.005435 0.000300 NO Maximum Displacement 0.662495 0.001800 NO RMS Displacement 0.084479 0.001200 NO Predicted change in Energy=-2.597871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154124 0.701839 1.257937 2 6 0 1.583324 1.272693 -0.155718 3 6 0 1.321810 -1.247529 -0.023976 4 6 0 1.888373 -0.597905 1.313360 5 1 0 1.030761 1.419090 2.090297 6 1 0 0.097093 0.280268 1.212421 7 1 0 2.981424 -0.278359 1.225755 8 1 0 2.060205 -1.221654 2.213543 9 6 0 2.639795 0.408061 -0.945606 10 6 0 2.616663 -0.957962 -0.801629 11 1 0 0.710013 -2.119692 0.263291 12 1 0 2.136892 2.231320 -0.076810 13 1 0 3.205899 0.942531 -1.712277 14 1 0 3.350690 -1.700198 -1.098329 15 6 0 -1.108838 1.136140 -0.310666 16 8 0 -1.891556 0.251964 -1.170410 17 6 0 -1.111047 -0.908697 -1.301480 18 6 0 0.325779 -0.531836 -1.077651 19 6 0 0.275229 1.033458 -0.911758 20 1 0 0.824183 -0.645968 -2.091957 21 1 0 0.160552 1.475068 -1.935826 22 8 0 -1.688236 1.318324 0.744407 23 8 0 -1.687651 -1.953176 -1.552554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583827 0.000000 3 C 2.339114 2.537177 0.000000 4 C 1.493830 2.397996 1.591060 0.000000 5 H 1.105663 2.317615 3.415511 2.325381 0.000000 6 H 1.138906 2.250687 2.315765 1.997513 1.714444 7 H 2.073849 2.503780 2.292474 1.142166 2.726509 8 H 2.331092 3.473123 2.356350 1.108566 2.836983 9 C 2.673784 1.577226 2.308130 2.584478 3.581602 10 C 3.022544 2.541813 1.537933 2.265663 4.065550 11 H 3.024498 3.527962 1.103398 2.192491 3.995473 12 H 2.255370 1.109788 3.573449 3.162095 2.565072 13 H 3.617995 2.272583 3.346120 3.641881 4.406575 14 H 4.018293 3.584715 2.339979 3.028146 5.027859 15 C 2.787495 2.700073 3.416448 3.824611 3.228401 16 O 3.921150 3.761154 3.726729 4.602093 4.531482 17 C 3.778285 3.651146 2.768685 3.991303 4.637896 18 C 2.768227 2.384891 1.616950 2.857097 3.786689 19 C 2.364319 1.529687 2.662027 3.196049 3.119595 20 H 3.625911 2.829590 2.210442 3.568052 4.668874 21 H 3.432956 2.287798 3.523666 4.223718 4.119474 22 O 2.953434 3.393436 4.029192 4.097288 3.035542 23 O 4.798296 4.801735 3.448382 4.778930 5.659709 6 7 8 9 10 6 H 0.000000 7 H 2.937959 0.000000 8 H 2.666800 1.647475 0.000000 9 C 3.337475 2.302757 3.601682 0.000000 10 C 3.455118 2.169146 3.077408 1.373785 0.000000 11 H 2.652607 3.078336 2.536330 3.402209 2.473659 12 H 3.103143 2.950999 4.144228 2.081343 3.305611 13 H 4.319389 3.189513 4.626918 1.092665 2.188231 14 H 4.455076 2.749427 3.586482 2.230125 1.085238 15 C 2.122871 4.592563 4.687607 3.871110 4.301822 16 O 3.103773 5.456077 5.407319 4.539608 4.682303 17 C 3.031985 4.851037 4.744488 3.991154 3.761396 18 C 2.440541 3.524540 3.783655 2.501102 2.346470 19 C 2.260788 3.689623 4.247255 2.446107 3.075743 20 H 3.507917 3.974423 4.516248 2.391975 2.230532 21 H 3.367942 4.585566 5.300778 2.875010 3.638478 22 O 2.117545 4.958509 4.760321 4.734614 5.109194 23 O 3.977269 5.685444 5.363304 4.966952 4.481234 11 12 13 14 15 11 H 0.000000 12 H 4.591618 0.000000 13 H 4.416960 2.340621 0.000000 14 H 3.000527 4.239533 2.716968 0.000000 15 C 3.773339 3.433493 4.540810 5.343465 0.000000 16 O 3.801107 4.619763 5.172480 5.594397 1.460676 17 C 2.689103 4.680666 4.715064 4.535950 2.272240 18 C 2.113540 3.452079 3.297211 3.242774 2.329922 19 C 3.392953 2.365968 3.039396 4.118998 1.512447 20 H 2.780664 3.750041 2.887916 2.912377 3.175764 21 H 4.249744 2.816697 3.099631 4.578286 2.089825 22 O 4.219362 4.017407 5.488995 6.156129 1.217404 23 O 3.012277 5.857897 5.688362 5.065096 3.379524 16 17 18 19 20 16 O 0.000000 17 C 1.404816 0.000000 18 C 2.353619 1.502196 0.000000 19 C 2.317885 2.417769 1.574872 0.000000 20 H 3.005124 2.106892 1.135891 2.124780 0.000000 21 H 2.508583 2.775192 2.188933 1.121109 2.227908 22 O 2.201133 3.078704 3.286220 2.584420 4.267980 23 O 2.247277 1.219200 2.509908 3.630909 2.882544 21 22 23 21 H 0.000000 22 O 3.259790 0.000000 23 O 3.913516 3.997342 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 -1.183768 -1.344397 0.751715 2 6 0 -1.273861 -0.991421 -0.789647 3 6 0 -1.015132 0.988507 0.775667 4 6 0 -1.891645 -0.191344 1.384888 5 1 0 -1.271382 -2.406657 1.045684 6 1 0 -0.140160 -1.122630 1.150223 7 1 0 -2.937246 -0.251389 0.929195 8 1 0 -2.262980 -0.136300 2.427959 9 6 0 -2.100648 0.304430 -1.142968 10 6 0 -2.092831 1.355451 -0.258333 11 1 0 -0.476465 1.467946 1.610809 12 1 0 -1.843963 -1.748883 -1.366592 13 1 0 -2.476520 0.357488 -2.167576 14 1 0 -2.724997 2.236772 -0.221177 15 6 0 1.380010 -1.182237 -0.330355 16 8 0 2.356672 -0.097328 -0.382093 17 6 0 1.646067 1.047941 0.014023 18 6 0 0.191905 0.821530 -0.287210 19 6 0 0.179399 -0.572796 -1.019276 20 1 0 -0.050282 1.536299 -1.136151 21 1 0 0.527164 -0.401667 -2.071255 22 8 0 1.690246 -1.987115 0.528712 23 8 0 2.280564 1.966323 0.504365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3776142 0.8232877 0.6656286 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 474.0670151041 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999482 -0.029260 0.000864 0.013392 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) = 0.286484683927E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0006 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 -0.007640551 -0.004518740 -0.004134044 2 6 0.003393638 -0.016620574 0.002005203 3 6 0.012758890 0.002173853 -0.010376065 4 6 0.008833297 0.016178874 0.003439445 5 1 0.021964135 0.003332500 0.000264300 6 1 -0.001161422 0.008825082 0.009403300 7 1 0.002079341 -0.008208387 -0.002207758 8 1 -0.029452456 -0.005360277 0.001014909 9 6 -0.009828589 -0.009401600 0.004752664 10 6 -0.018413095 0.021854329 -0.003612396 11 1 0.020151659 -0.018783015 -0.007537264 12 1 -0.018673148 0.010430433 0.000316975 13 1 0.008236727 0.001378422 0.008239846 14 1 -0.002613026 -0.000244077 -0.004368654 15 6 -0.012832421 -0.027616103 -0.006826416 16 8 -0.000035542 -0.006172881 0.011639714 17 6 -0.004690996 0.004751381 0.015025737 18 6 0.013724328 -0.000892512 -0.004000014 19 6 0.007728149 0.001461008 -0.005594818 20 1 -0.005279363 -0.011073592 0.000142212 21 1 0.010721921 0.008282890 0.001708337 22 8 0.000265049 0.027303653 -0.005840610 23 8 0.000763475 0.002919335 -0.003454602 ------------------------------------------------------------------- Cartesian Forces: Max 0.029452456 RMS 0.010752527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014510827 RMS 0.005407253 Search for a saddle point. Step number 45 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 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00262 0.00583 0.00931 0.01117 0.01427 Eigenvalues --- 0.01606 0.01784 0.02494 0.02534 0.02760 Eigenvalues --- 0.03197 0.03632 0.03709 0.03830 0.04149 Eigenvalues --- 0.04248 0.04512 0.04696 0.04908 0.05078 Eigenvalues --- 0.05303 0.05862 0.06112 0.07037 0.07509 Eigenvalues --- 0.08331 0.08607 0.09191 0.10018 0.10510 Eigenvalues --- 0.10911 0.11631 0.12609 0.14094 0.15293 Eigenvalues --- 0.16280 0.17701 0.22106 0.24491 0.26505 Eigenvalues --- 0.27942 0.29422 0.31382 0.32025 0.32311 Eigenvalues --- 0.33969 0.35269 0.37364 0.37671 0.37993 Eigenvalues --- 0.38238 0.39623 0.40004 0.40383 0.41392 Eigenvalues --- 0.41776 0.42348 0.42818 0.48134 0.60660 Eigenvalues --- 0.76282 1.34057 1.35179 Eigenvectors required to have negative eigenvalues: D74 D68 D73 D66 D72 1 0.36176 -0.32416 0.31216 -0.31006 0.30221 D64 D60 D65 D71 D67 1 -0.26195 0.25894 -0.25809 0.17087 -0.16986 RFO step: Lambda0=3.058800228D-02 Lambda=-4.53827305D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07993871 RMS(Int)= 0.04179796 Iteration 2 RMS(Cart)= 0.02801589 RMS(Int)= 0.00949827 Iteration 3 RMS(Cart)= 0.00729255 RMS(Int)= 0.00177258 Iteration 4 RMS(Cart)= 0.00014201 RMS(Int)= 0.00176478 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00176478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99300 -0.00205 0.00000 -0.00229 -0.00202 2.99098 R2 2.82293 0.00004 0.00000 0.00601 0.00641 2.82934 R3 2.08940 -0.00009 0.00000 0.00091 0.00091 2.09031 R4 2.15222 -0.00256 0.00000 -0.00563 -0.00563 2.14659 R5 2.98052 -0.00583 0.00000 -0.01474 -0.01469 2.96583 R6 2.09720 -0.00028 0.00000 0.00054 0.00054 2.09774 R7 2.89069 -0.00482 0.00000 -0.01421 -0.01449 2.87620 R8 3.00667 0.00254 0.00000 -0.00813 -0.00794 2.99873 R9 2.90627 -0.01451 0.00000 -0.01381 -0.01309 2.89319 R10 2.08512 0.00171 0.00000 0.00496 0.00496 2.09008 R11 3.05559 -0.00720 0.00000 -0.04260 -0.04334 3.01225 R12 2.15838 -0.00014 0.00000 -0.00476 -0.00476 2.15362 R13 2.09489 -0.00073 0.00000 -0.00252 -0.00252 2.09237 R14 2.59608 -0.01146 0.00000 -0.00953 -0.00853 2.58755 R15 2.06484 -0.00084 0.00000 0.00029 0.00029 2.06513 R16 2.05080 -0.00041 0.00000 0.00065 0.00065 2.05145 R17 2.76028 -0.00512 0.00000 0.01868 0.02047 2.78074 R18 2.85811 0.00601 0.00000 0.01050 0.01081 2.86892 R19 2.30056 -0.00110 0.00000 -0.00291 -0.00291 2.29765 R20 2.65472 0.00102 0.00000 0.02236 0.02380 2.67852 R21 2.83874 0.00428 0.00000 0.00490 0.00372 2.84246 R22 2.30395 -0.00215 0.00000 -0.00300 -0.00300 2.30096 R23 2.97608 0.00616 0.00000 0.04124 0.03769 3.01377 R24 2.14652 -0.00133 0.00000 -0.00113 -0.00113 2.14540 R25 2.11859 0.00061 0.00000 0.00358 0.00358 2.12217 A1 1.78597 -0.00148 0.00000 0.01135 0.01141 1.79738 A2 2.05822 0.00043 0.00000 -0.00490 -0.00523 2.05300 A3 1.92757 0.00043 0.00000 -0.00352 -0.00394 1.92363 A4 2.20351 -0.00013 0.00000 -0.02925 -0.02900 2.17451 A5 1.70682 0.00008 0.00000 0.02378 0.02333 1.73016 A6 1.73823 0.00102 0.00000 0.01001 0.01038 1.74862 A7 2.01632 -0.00125 0.00000 -0.00426 -0.00418 2.01214 A8 1.96388 -0.00347 0.00000 -0.01853 -0.01857 1.94531 A9 1.72444 0.00870 0.00000 0.02154 0.02103 1.74547 A10 1.74673 0.00634 0.00000 0.03548 0.03608 1.78280 A11 1.81269 -0.00789 0.00000 -0.01922 -0.02043 1.79226 A12 2.21028 -0.00363 0.00000 -0.01791 -0.01669 2.19359 A13 1.61914 0.00515 0.00000 0.02121 0.02133 1.64047 A14 1.87690 0.00126 0.00000 -0.01459 -0.01461 1.86229 A15 2.19735 -0.00645 0.00000 -0.00878 -0.01148 2.18587 A16 2.41478 -0.00329 0.00000 -0.03998 -0.04006 2.37473 A17 1.67679 -0.00799 0.00000 0.02638 0.02644 1.70323 A18 1.74972 0.00756 0.00000 0.01035 0.01194 1.76165 A19 1.72039 0.00956 0.00000 0.01588 0.01483 1.73522 A20 2.20915 -0.00459 0.00000 -0.03314 -0.03292 2.17623 A21 1.97201 -0.00779 0.00000 -0.00923 -0.00880 1.96321 A22 2.10365 -0.00445 0.00000 0.00033 0.00069 2.10434 A23 1.64222 0.00739 0.00000 0.03059 0.03026 1.67248 A24 2.07297 0.00677 0.00000 0.00478 0.00415 2.07712 A25 2.01560 -0.00313 0.00000 0.00175 0.00197 2.01757 A26 2.17565 -0.00316 0.00000 -0.00444 -0.00422 2.17143 A27 1.82801 0.00314 0.00000 0.01369 0.01330 1.84131 A28 2.18822 -0.00156 0.00000 -0.00820 -0.00858 2.17964 A29 2.26534 -0.00174 0.00000 -0.00277 -0.00314 2.26220 A30 1.78785 -0.00025 0.00000 -0.01948 -0.02633 1.76152 A31 1.92374 0.00301 0.00000 -0.01865 -0.02096 1.90278 A32 2.48181 -0.00153 0.00000 -0.01989 -0.02201 2.45980 A33 1.83103 0.00358 0.00000 -0.03938 -0.04462 1.78642 A34 1.88625 0.00398 0.00000 -0.01270 -0.02641 1.85984 A35 2.05359 -0.00287 0.00000 -0.00189 -0.00580 2.04779 A36 2.34334 -0.00111 0.00000 0.01377 0.00946 2.35280 A37 2.18370 -0.00022 0.00000 -0.00986 -0.00480 2.17889 A38 1.97258 0.00595 0.00000 0.00203 0.00061 1.97319 A39 1.84121 -0.00537 0.00000 0.02084 0.01958 1.86080 A40 1.80734 -0.00572 0.00000 0.00892 0.00471 1.81205 A41 1.83529 0.00369 0.00000 0.01596 0.01566 1.85096 A42 1.78034 0.00241 0.00000 -0.04687 -0.04523 1.73511 A43 2.18402 -0.00047 0.00000 0.00303 0.00477 2.18879 A44 1.75184 -0.00290 0.00000 0.02097 0.01980 1.77164 A45 2.06841 -0.00005 0.00000 0.00507 0.00547 2.07388 A46 1.70996 0.00540 0.00000 0.00492 0.00303 1.71299 A47 1.81592 -0.00142 0.00000 0.00131 0.00059 1.81652 A48 1.87399 0.00091 0.00000 -0.04578 -0.04513 1.82886 A49 3.69240 0.00176 0.00000 0.00665 0.00603 3.69843 A50 1.88614 -0.00038 0.00000 -0.00175 -0.00154 1.88459 D1 -0.06631 -0.00328 0.00000 -0.02467 -0.02458 -0.09089 D2 -2.05736 -0.00820 0.00000 -0.05460 -0.05520 -2.11255 D3 1.85414 -0.00794 0.00000 -0.03622 -0.03786 1.81628 D4 2.43334 -0.00478 0.00000 -0.06222 -0.06156 2.37178 D5 0.44228 -0.00969 0.00000 -0.09215 -0.09217 0.35011 D6 -1.92940 -0.00943 0.00000 -0.07377 -0.07484 -2.00424 D7 -1.86877 -0.00286 0.00000 -0.05495 -0.05432 -1.92309 D8 2.42337 -0.00778 0.00000 -0.08488 -0.08494 2.33843 D9 0.05168 -0.00752 0.00000 -0.06649 -0.06760 -0.01592 D10 -0.97964 0.00767 0.00000 0.02631 0.02659 -0.95305 D11 2.88236 0.00751 0.00000 0.04077 0.04118 2.92354 D12 2.87748 0.00913 0.00000 0.05358 0.05314 2.93062 D13 0.45629 0.00897 0.00000 0.06804 0.06773 0.52403 D14 0.99259 0.00779 0.00000 0.03238 0.03256 1.02515 D15 -1.42859 0.00763 0.00000 0.04683 0.04715 -1.38144 D16 0.57467 0.00405 0.00000 0.02817 0.02824 0.60291 D17 -2.76516 0.00613 0.00000 0.03838 0.03779 -2.72737 D18 2.68767 0.00344 0.00000 0.02715 0.02767 2.71535 D19 -0.65216 0.00552 0.00000 0.03736 0.03723 -0.61493 D20 -1.29296 -0.00117 0.00000 0.01553 0.01683 -1.27614 D21 1.65039 0.00091 0.00000 0.02573 0.02638 1.67677 D22 0.60150 0.00583 0.00000 0.09369 0.09229 0.69379 D23 -1.27531 0.00136 0.00000 0.06940 0.07028 -1.20503 D24 2.97606 0.00228 0.00000 0.10881 0.10959 3.08565 D25 2.68135 0.00521 0.00000 0.09100 0.08886 2.77021 D26 0.80454 0.00074 0.00000 0.06671 0.06685 0.87139 D27 -1.22727 0.00166 0.00000 0.10612 0.10616 -1.12112 D28 -1.61060 0.00451 0.00000 0.11155 0.10985 -1.50075 D29 2.79578 0.00004 0.00000 0.08725 0.08784 2.88362 D30 0.76397 0.00096 0.00000 0.12667 0.12715 0.89111 D31 1.79963 -0.00957 0.00000 -0.03884 -0.03875 1.76089 D32 -0.08650 -0.00918 0.00000 -0.03709 -0.03720 -0.12371 D33 -2.00441 -0.01003 0.00000 -0.07102 -0.07132 -2.07573 D34 -1.98556 -0.00971 0.00000 -0.08011 -0.07990 -2.06547 D35 2.41149 -0.00932 0.00000 -0.07836 -0.07836 2.33313 D36 0.49357 -0.01017 0.00000 -0.11229 -0.11248 0.38110 D37 0.06229 -0.00233 0.00000 -0.08595 -0.08518 -0.02289 D38 -1.82384 -0.00195 0.00000 -0.08420 -0.08364 -1.90748 D39 2.54143 -0.00280 0.00000 -0.11813 -0.11776 2.42367 D40 -1.21532 0.00900 0.00000 0.02521 0.02524 -1.19009 D41 1.87021 0.00608 0.00000 0.07254 0.07288 1.94309 D42 2.96369 0.00238 0.00000 0.05005 0.04928 3.01297 D43 -0.23396 -0.00055 0.00000 0.09737 0.09693 -0.13704 D44 0.99336 0.00220 0.00000 0.02354 0.02191 1.01527 D45 -2.20429 -0.00072 0.00000 0.07086 0.06956 -2.13473 D46 -1.92685 0.00431 0.00000 0.12930 0.13120 -1.79565 D47 0.30011 0.00198 0.00000 0.13566 0.13443 0.43454 D48 2.23095 0.00454 0.00000 0.09300 0.09224 2.32319 D49 2.64810 0.00516 0.00000 0.08491 0.08754 2.73564 D50 -1.40813 0.00282 0.00000 0.09128 0.09078 -1.31735 D51 0.52272 0.00538 0.00000 0.04862 0.04858 0.57130 D52 0.17791 0.00912 0.00000 0.11323 0.11492 0.29284 D53 2.40487 0.00679 0.00000 0.11960 0.11816 2.52303 D54 -1.94747 0.00934 0.00000 0.07693 0.07597 -1.87151 D55 0.16331 -0.00365 0.00000 -0.03015 -0.03068 0.13263 D56 -2.91879 -0.00056 0.00000 -0.08016 -0.08121 -3.00000 D57 -2.76045 -0.00609 0.00000 -0.04225 -0.04201 -2.80245 D58 0.44064 -0.00301 0.00000 -0.09227 -0.09254 0.34810 D59 0.80064 -0.00672 0.00000 0.13827 0.13742 0.93806 D60 -2.00320 -0.00834 0.00000 0.24428 0.24372 -1.75948 D61 -2.69382 0.00568 0.00000 -0.03450 -0.03119 -2.72501 D62 -0.79635 0.00605 0.00000 -0.00256 -0.00133 -0.79767 D63 1.12756 0.00839 0.00000 -0.04914 -0.04796 1.07960 D64 -0.08427 0.01022 0.00000 -0.20114 -0.19951 -0.28378 D65 1.81320 0.01059 0.00000 -0.16919 -0.16964 1.64356 D66 -2.54608 0.01293 0.00000 -0.21578 -0.21627 -2.76235 D67 -0.43800 0.00103 0.00000 -0.21941 -0.21972 -0.65771 D68 2.69994 0.00378 0.00000 -0.41181 -0.40999 2.28995 D69 2.21768 0.00442 0.00000 0.21889 0.21647 2.43415 D70 -0.07566 0.00203 0.00000 0.21479 0.21465 0.13899 D71 -1.93751 0.00021 0.00000 0.25731 0.25708 -1.68044 D72 -0.91939 0.00103 0.00000 0.45691 0.45565 -0.46374 D73 3.07046 -0.00136 0.00000 0.45281 0.45383 -2.75889 D74 1.20861 -0.00318 0.00000 0.49533 0.49626 1.70486 D75 0.35133 -0.00500 0.00000 -0.10537 -0.10631 0.24503 D76 -1.88365 -0.00541 0.00000 -0.11701 -0.11912 -2.00277 D77 2.52344 -0.00612 0.00000 -0.10902 -0.11008 2.41336 D78 2.76317 -0.00551 0.00000 -0.10911 -0.10811 2.65507 D79 0.52819 -0.00592 0.00000 -0.12076 -0.12092 0.40727 D80 -1.34791 -0.00663 0.00000 -0.11276 -0.11188 -1.45978 D81 -1.61694 -0.00253 0.00000 -0.10462 -0.10467 -1.72161 D82 2.43126 -0.00294 0.00000 -0.11626 -0.11749 2.31377 D83 0.55516 -0.00364 0.00000 -0.10827 -0.10844 0.44672 Item Value Threshold Converged? Maximum Force 0.014511 0.000450 NO RMS Force 0.005407 0.000300 NO Maximum Displacement 1.011083 0.001800 NO RMS Displacement 0.106745 0.001200 NO Predicted change in Energy=-1.121261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138024 0.666080 1.259552 2 6 0 1.577675 1.282639 -0.130300 3 6 0 1.354549 -1.255694 -0.081151 4 6 0 1.863666 -0.643158 1.291338 5 1 0 1.047080 1.354702 2.120415 6 1 0 0.071627 0.279670 1.197816 7 1 0 2.956684 -0.323543 1.247143 8 1 0 1.969899 -1.283118 2.188627 9 6 0 2.657684 0.459556 -0.917247 10 6 0 2.639764 -0.907226 -0.836651 11 1 0 0.803869 -2.181713 0.168906 12 1 0 2.081422 2.263011 0.001504 13 1 0 3.254186 1.028163 -1.634972 14 1 0 3.359880 -1.631779 -1.203996 15 6 0 -1.106259 1.194994 -0.426617 16 8 0 -1.836168 0.304170 -1.342584 17 6 0 -1.126186 -0.915366 -1.209477 18 6 0 0.327649 -0.552860 -1.077334 19 6 0 0.313282 1.036044 -0.940882 20 1 0 0.770264 -0.645829 -2.118652 21 1 0 0.265054 1.413998 -1.997272 22 8 0 -1.728417 1.289659 0.613711 23 8 0 -1.779747 -1.924620 -1.017511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582759 0.000000 3 C 2.353207 2.548595 0.000000 4 C 1.497221 2.410713 1.586860 0.000000 5 H 1.106145 2.313535 3.428644 2.312061 0.000000 6 H 1.135925 2.244552 2.374655 2.017861 1.719997 7 H 2.070514 2.525635 2.280374 1.139646 2.688066 8 H 2.313994 3.480570 2.351871 1.107232 2.795414 9 C 2.662794 1.569450 2.310693 2.593123 3.552847 10 C 3.020692 2.534260 1.531009 2.280437 4.049346 11 H 3.067751 3.562307 1.106023 2.179490 4.046451 12 H 2.241177 1.110074 3.593949 3.186990 2.526792 13 H 3.603820 2.267044 3.352459 3.645565 4.368167 14 H 4.035575 3.580909 2.328856 3.072900 5.031881 15 C 2.856523 2.701664 3.490100 3.892381 3.339124 16 O 3.968364 3.752513 3.768961 4.639369 4.626997 17 C 3.704555 3.647837 2.746450 3.907351 4.578698 18 C 2.757455 2.414228 1.594014 2.824554 3.792357 19 C 2.378862 1.522019 2.659970 3.194717 3.164103 20 H 3.642611 2.885211 2.205614 3.581000 4.695576 21 H 3.453747 2.286005 3.462049 4.195523 4.191710 22 O 3.003739 3.388782 4.057873 4.134975 3.158761 23 O 4.517757 4.727148 3.338869 4.499710 5.347100 6 7 8 9 10 6 H 0.000000 7 H 2.947855 0.000000 8 H 2.650933 1.667610 0.000000 9 C 3.345675 2.321040 3.627177 0.000000 10 C 3.484696 2.187080 3.121269 1.369273 0.000000 11 H 2.766449 3.041382 2.499274 3.404800 2.450709 12 H 3.066608 3.001326 4.167851 2.104431 3.326357 13 H 4.325923 3.197218 4.648798 1.092821 2.181870 14 H 4.498327 2.807513 3.682866 2.224631 1.085581 15 C 2.205452 4.649186 4.737435 3.866375 4.315107 16 O 3.177092 5.483806 5.429095 4.516610 4.664485 17 C 2.942436 4.801568 4.611734 4.036519 3.784369 18 C 2.436178 3.516760 3.727836 2.545522 2.351464 19 C 2.281344 3.691003 4.232815 2.414357 3.033098 20 H 3.513346 4.026521 4.516405 2.495517 2.281861 21 H 3.395984 4.559622 5.263334 2.793224 3.517723 22 O 2.145091 4.995380 4.772534 4.719194 5.100084 23 O 3.632376 5.488705 4.975006 5.038367 4.538709 11 12 13 14 15 11 H 0.000000 12 H 4.627715 0.000000 13 H 4.422819 2.361838 0.000000 14 H 2.953046 4.272830 2.696702 0.000000 15 C 3.924970 3.388991 4.527851 5.342411 0.000000 16 O 3.928614 4.581610 5.149889 5.546712 1.471506 17 C 2.688622 4.675180 4.811030 4.542914 2.250974 18 C 2.105483 3.488373 3.372716 3.220952 2.352556 19 C 3.438934 2.349438 3.021711 4.058111 1.518167 20 H 2.755538 3.830868 3.034149 2.918014 3.126171 21 H 4.232233 2.831100 3.035628 4.414068 2.096526 22 O 4.319808 3.979584 5.472777 6.142444 1.215864 23 O 2.854602 5.786473 5.868616 5.151339 3.245725 16 17 18 19 20 16 O 0.000000 17 C 1.417413 0.000000 18 C 2.342426 1.504164 0.000000 19 C 2.305892 2.439716 1.594818 0.000000 20 H 2.880671 2.120323 1.135294 2.103490 0.000000 21 H 2.464847 2.825263 2.172266 1.123003 2.124349 22 O 2.193145 2.923838 3.237579 2.578685 4.177956 23 O 2.253077 1.217615 2.515237 3.626592 3.057837 21 22 23 21 H 0.000000 22 O 3.287342 0.000000 23 O 4.035779 3.604872 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 -1.098063 -1.223250 0.979843 2 6 0 -1.252346 -1.146808 -0.593523 3 6 0 -1.055931 1.098184 0.596758 4 6 0 -1.822278 0.000424 1.448675 5 1 0 -1.174980 -2.219168 1.455013 6 1 0 -0.042329 -0.935954 1.285151 7 1 0 -2.883585 -0.179211 1.074305 8 1 0 -2.106308 0.200545 2.499980 9 6 0 -2.160343 0.019023 -1.122249 10 6 0 -2.165462 1.212990 -0.451931 11 1 0 -0.569898 1.779504 1.319851 12 1 0 -1.767288 -2.044466 -0.995155 13 1 0 -2.600993 -0.136566 -2.110114 14 1 0 -2.802749 2.081061 -0.589055 15 6 0 1.436916 -1.159648 -0.335284 16 8 0 2.328447 -0.025037 -0.623662 17 6 0 1.600081 1.073230 -0.101788 18 6 0 0.150516 0.808845 -0.404065 19 6 0 0.145658 -0.680630 -0.974053 20 1 0 -0.078843 1.374703 -1.361192 21 1 0 0.402843 -0.572083 -2.061807 22 8 0 1.842505 -1.741236 0.652429 23 8 0 2.198003 1.845958 0.624824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4275023 0.8065882 0.6857807 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 474.9806342474 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998472 0.051810 -0.008997 -0.016985 Ang= 6.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.216339112881E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0005 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 -0.008707007 -0.003937541 -0.005934117 2 6 0.004963171 -0.017549581 0.002970523 3 6 0.007479469 -0.001005705 -0.001753253 4 6 0.006397162 0.018226374 0.001843914 5 1 0.020596354 0.002961285 -0.000062481 6 1 -0.002321657 0.008480927 0.007638002 7 1 0.002892419 -0.009212534 -0.001828297 8 1 -0.026744424 -0.005527951 -0.000673441 9 6 -0.007639207 -0.007046738 0.002708592 10 6 -0.018054497 0.019939576 -0.005076385 11 1 0.019630278 -0.016422852 -0.008611907 12 1 -0.016529467 0.008474656 -0.001587323 13 1 0.007335965 0.001271359 0.007646649 14 1 -0.001383646 0.000169370 -0.002630607 15 6 -0.002227140 -0.041028272 -0.010426260 16 8 -0.003929865 -0.008217715 0.011111232 17 6 -0.002540471 0.015625100 0.025424056 18 6 0.014251763 0.006980050 -0.006045156 19 6 -0.001931213 -0.000365562 -0.006158735 20 1 -0.003255249 -0.014058831 0.001034970 21 1 0.010862878 0.011051851 0.003566576 22 8 -0.000650255 0.033865489 0.000100445 23 8 0.001504640 -0.002672756 -0.013256998 ------------------------------------------------------------------- Cartesian Forces: Max 0.041028272 RMS 0.011675232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016381428 RMS 0.005068022 Search for a saddle point. Step number 46 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 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00228 0.00772 0.00914 0.01118 0.01426 Eigenvalues --- 0.01611 0.01787 0.02496 0.02537 0.02758 Eigenvalues --- 0.03211 0.03603 0.03725 0.03846 0.04142 Eigenvalues --- 0.04271 0.04524 0.04703 0.04918 0.05118 Eigenvalues --- 0.05291 0.05883 0.06121 0.07054 0.07528 Eigenvalues --- 0.08340 0.08691 0.09202 0.10060 0.10473 Eigenvalues --- 0.10791 0.11661 0.12230 0.14011 0.15476 Eigenvalues --- 0.15747 0.17680 0.21997 0.24568 0.26465 Eigenvalues --- 0.27512 0.29360 0.30754 0.31764 0.32315 Eigenvalues --- 0.34140 0.35341 0.37407 0.37692 0.38005 Eigenvalues --- 0.38262 0.39469 0.39878 0.40388 0.41141 Eigenvalues --- 0.41732 0.41801 0.42848 0.48190 0.60684 Eigenvalues --- 0.76526 1.33988 1.35191 Eigenvectors required to have negative eigenvalues: D66 D65 D36 D35 D64 1 0.25016 0.22028 -0.21163 -0.19872 0.19852 D13 D5 D60 D34 D8 1 0.19150 -0.19046 -0.16976 -0.15776 -0.15642 RFO step: Lambda0=5.478202021D-02 Lambda=-1.05239232D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.970 Iteration 1 RMS(Cart)= 0.08462337 RMS(Int)= 0.00756965 Iteration 2 RMS(Cart)= 0.00760719 RMS(Int)= 0.00159681 Iteration 3 RMS(Cart)= 0.00006317 RMS(Int)= 0.00159530 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00159530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99098 -0.00429 0.00000 -0.01331 -0.01378 2.97720 R2 2.82934 -0.00056 0.00000 0.01607 0.01599 2.84533 R3 2.09031 0.00010 0.00000 -0.00171 -0.00171 2.08860 R4 2.14659 -0.00112 0.00000 0.00747 0.00747 2.15406 R5 2.96583 -0.00566 0.00000 0.01427 0.01380 2.97963 R6 2.09774 -0.00021 0.00000 -0.00136 -0.00136 2.09638 R7 2.87620 -0.00504 0.00000 0.00815 0.00715 2.88335 R8 2.99873 -0.00074 0.00000 0.04764 0.04937 3.04810 R9 2.89319 -0.01108 0.00000 -0.01601 -0.01504 2.87815 R10 2.09008 0.00203 0.00000 -0.00526 -0.00526 2.08482 R11 3.01225 -0.00771 0.00000 0.03584 0.03580 3.04805 R12 2.15362 0.00026 0.00000 0.01300 0.01300 2.16662 R13 2.09237 0.00008 0.00000 -0.00842 -0.00842 2.08394 R14 2.58755 -0.00944 0.00000 -0.00418 -0.00346 2.58410 R15 2.06513 -0.00036 0.00000 -0.00025 -0.00025 2.06489 R16 2.05145 -0.00014 0.00000 0.00043 0.00043 2.05188 R17 2.78074 -0.00323 0.00000 0.02703 0.02659 2.80734 R18 2.86892 0.00012 0.00000 -0.02853 -0.02961 2.83931 R19 2.29765 0.00306 0.00000 0.00193 0.00193 2.29958 R20 2.67852 -0.00235 0.00000 0.00826 0.00865 2.68718 R21 2.84246 0.00216 0.00000 0.02199 0.02307 2.86553 R22 2.30096 -0.00068 0.00000 0.00015 0.00015 2.30111 R23 3.01377 0.00028 0.00000 0.02519 0.02394 3.03771 R24 2.14540 -0.00107 0.00000 -0.00009 -0.00009 2.14530 R25 2.12217 -0.00010 0.00000 0.00015 0.00015 2.12232 A1 1.79738 -0.00141 0.00000 -0.06608 -0.06922 1.72817 A2 2.05300 -0.00011 0.00000 0.03339 0.03336 2.08636 A3 1.92363 -0.00043 0.00000 0.02578 0.02578 1.94942 A4 2.17451 -0.00030 0.00000 0.08166 0.08402 2.25853 A5 1.73016 0.00138 0.00000 -0.01293 -0.01238 1.71778 A6 1.74862 0.00136 0.00000 -0.06881 -0.06793 1.68068 A7 2.01214 0.00053 0.00000 0.03629 0.03429 2.04644 A8 1.94531 -0.00199 0.00000 -0.00817 -0.00740 1.93791 A9 1.74547 0.00475 0.00000 -0.02448 -0.02428 1.72120 A10 1.78280 0.00437 0.00000 -0.03535 -0.03428 1.74852 A11 1.79226 -0.00538 0.00000 -0.01895 -0.01848 1.77378 A12 2.19359 -0.00271 0.00000 0.05869 0.05886 2.25245 A13 1.64047 0.00501 0.00000 -0.01201 -0.01449 1.62598 A14 1.86229 0.00188 0.00000 0.00585 0.00442 1.86670 A15 2.18587 -0.00779 0.00000 -0.05538 -0.05738 2.12849 A16 2.37473 -0.00324 0.00000 0.09025 0.09042 2.46515 A17 1.70323 -0.00723 0.00000 -0.03586 -0.03665 1.66658 A18 1.76165 0.00761 0.00000 -0.00049 0.00007 1.76172 A19 1.73522 0.00831 0.00000 0.00306 0.00007 1.73529 A20 2.17623 -0.00299 0.00000 0.05379 0.05418 2.23041 A21 1.96321 -0.00720 0.00000 -0.01746 -0.01588 1.94733 A22 2.10434 -0.00498 0.00000 0.00666 0.00489 2.10924 A23 1.67248 0.00663 0.00000 -0.01361 -0.01334 1.65914 A24 2.07712 0.00450 0.00000 0.01837 0.01678 2.09390 A25 2.01757 -0.00222 0.00000 -0.01656 -0.01655 2.00102 A26 2.17143 -0.00190 0.00000 -0.01042 -0.00983 2.16160 A27 1.84131 0.00325 0.00000 -0.00144 -0.00091 1.84040 A28 2.17964 -0.00134 0.00000 0.00757 0.00729 2.18693 A29 2.26220 -0.00194 0.00000 -0.00611 -0.00638 2.25583 A30 1.76152 -0.00050 0.00000 -0.06209 -0.06846 1.69306 A31 1.90278 0.00324 0.00000 -0.00095 0.00382 1.90660 A32 2.45980 0.00122 0.00000 0.07254 0.07355 2.53335 A33 1.78642 0.00187 0.00000 -0.06847 -0.07618 1.71024 A34 1.85984 0.00421 0.00000 -0.01856 -0.02420 1.83564 A35 2.04779 -0.00184 0.00000 0.00567 0.00860 2.05638 A36 2.35280 -0.00102 0.00000 0.00971 0.01208 2.36488 A37 2.17889 -0.00090 0.00000 0.03470 0.03764 2.21653 A38 1.97319 0.00677 0.00000 0.03232 0.03229 2.00548 A39 1.86080 -0.00483 0.00000 -0.00844 -0.00887 1.85193 A40 1.81205 -0.00569 0.00000 -0.04279 -0.04650 1.76555 A41 1.85096 0.00300 0.00000 -0.01664 -0.01704 1.83391 A42 1.73511 0.00250 0.00000 -0.01057 -0.01005 1.72506 A43 2.18879 -0.00139 0.00000 0.02848 0.03019 2.21898 A44 1.77164 -0.00319 0.00000 -0.03147 -0.03165 1.73999 A45 2.07388 -0.00144 0.00000 -0.04553 -0.04721 2.02667 A46 1.71299 0.00564 0.00000 -0.00434 -0.00626 1.70674 A47 1.81652 0.00057 0.00000 0.05066 0.05042 1.86694 A48 1.82886 0.00175 0.00000 -0.00776 -0.00874 1.82012 A49 3.69843 0.00110 0.00000 -0.01440 -0.01581 3.68262 A50 1.88459 0.00029 0.00000 -0.06338 -0.06322 1.82137 D1 -0.09089 -0.00245 0.00000 0.12170 0.12027 0.02938 D2 -2.11255 -0.00703 0.00000 0.14902 0.14743 -1.96512 D3 1.81628 -0.00584 0.00000 0.09872 0.09637 1.91265 D4 2.37178 -0.00460 0.00000 0.20566 0.20515 2.57693 D5 0.35011 -0.00917 0.00000 0.23298 0.23232 0.58243 D6 -2.00424 -0.00799 0.00000 0.18268 0.18125 -1.82299 D7 -1.92309 -0.00323 0.00000 0.15672 0.15707 -1.76602 D8 2.33843 -0.00780 0.00000 0.18404 0.18424 2.52267 D9 -0.01592 -0.00661 0.00000 0.13374 0.13317 0.11725 D10 -0.95305 0.00608 0.00000 -0.10677 -0.10716 -1.06021 D11 2.92354 0.00690 0.00000 -0.17553 -0.17652 2.74702 D12 2.93062 0.00839 0.00000 -0.16657 -0.16740 2.76322 D13 0.52403 0.00921 0.00000 -0.23532 -0.23676 0.28726 D14 1.02515 0.00568 0.00000 -0.10167 -0.10104 0.92411 D15 -1.38144 0.00650 0.00000 -0.17043 -0.17041 -1.55185 D16 0.60291 0.00266 0.00000 -0.05631 -0.05764 0.54527 D17 -2.72737 0.00445 0.00000 -0.10469 -0.10566 -2.83303 D18 2.71535 0.00347 0.00000 -0.07099 -0.07254 2.64281 D19 -0.61493 0.00527 0.00000 -0.11936 -0.12056 -0.73549 D20 -1.27614 -0.00006 0.00000 -0.03091 -0.03120 -1.30733 D21 1.67677 0.00173 0.00000 -0.07929 -0.07922 1.59755 D22 0.69379 0.00375 0.00000 -0.04097 -0.04161 0.65218 D23 -1.20503 -0.00038 0.00000 -0.02249 -0.02020 -1.22523 D24 3.08565 0.00035 0.00000 0.03035 0.03050 3.11615 D25 2.77021 0.00425 0.00000 -0.01680 -0.01896 2.75124 D26 0.87139 0.00012 0.00000 0.00168 0.00244 0.87383 D27 -1.12112 0.00085 0.00000 0.05452 0.05314 -1.06798 D28 -1.50075 0.00378 0.00000 -0.04758 -0.04949 -1.55023 D29 2.88362 -0.00035 0.00000 -0.02910 -0.02809 2.85553 D30 0.89111 0.00038 0.00000 0.02374 0.02262 0.91373 D31 1.76089 -0.00934 0.00000 0.05973 0.06037 1.82126 D32 -0.12371 -0.00962 0.00000 0.12312 0.12359 -0.00012 D33 -2.07573 -0.00937 0.00000 0.15092 0.15078 -1.92495 D34 -2.06547 -0.00936 0.00000 0.15942 0.15942 -1.90605 D35 2.33313 -0.00964 0.00000 0.22281 0.22264 2.55577 D36 0.38110 -0.00938 0.00000 0.25061 0.24984 0.63093 D37 -0.02289 -0.00229 0.00000 0.12565 0.12547 0.10257 D38 -1.90748 -0.00257 0.00000 0.18904 0.18869 -1.71880 D39 2.42367 -0.00232 0.00000 0.21684 0.21588 2.63955 D40 -1.19009 0.00866 0.00000 0.05836 0.05950 -1.13059 D41 1.94309 0.00569 0.00000 0.05998 0.06041 2.00350 D42 3.01297 0.00166 0.00000 0.00431 0.00392 3.01689 D43 -0.13704 -0.00130 0.00000 0.00593 0.00484 -0.13220 D44 1.01527 0.00042 0.00000 -0.00766 -0.00726 1.00801 D45 -2.13473 -0.00254 0.00000 -0.00605 -0.00635 -2.14108 D46 -1.79565 0.00318 0.00000 -0.07629 -0.07479 -1.87044 D47 0.43454 0.00115 0.00000 -0.06937 -0.06926 0.36529 D48 2.32319 0.00454 0.00000 -0.07176 -0.07149 2.25171 D49 2.73564 0.00434 0.00000 -0.01995 -0.01926 2.71638 D50 -1.31735 0.00231 0.00000 -0.01303 -0.01373 -1.33108 D51 0.57130 0.00569 0.00000 -0.01541 -0.01596 0.55534 D52 0.29284 0.00792 0.00000 -0.10330 -0.10251 0.19033 D53 2.52303 0.00589 0.00000 -0.09637 -0.09698 2.42605 D54 -1.87151 0.00928 0.00000 -0.09876 -0.09921 -1.97071 D55 0.13263 -0.00362 0.00000 -0.00468 -0.00578 0.12685 D56 -3.00000 -0.00047 0.00000 -0.00649 -0.00683 -3.00684 D57 -2.80245 -0.00564 0.00000 0.04856 0.04725 -2.75520 D58 0.34810 -0.00249 0.00000 0.04675 0.04619 0.39429 D59 0.93806 -0.00590 0.00000 0.17698 0.17296 1.11102 D60 -1.75948 -0.01102 0.00000 0.13849 0.13511 -1.62437 D61 -2.72501 0.00405 0.00000 -0.08404 -0.07985 -2.80486 D62 -0.79767 0.00392 0.00000 -0.11646 -0.11405 -0.91172 D63 1.07960 0.00764 0.00000 -0.11437 -0.11362 0.96598 D64 -0.28378 0.01280 0.00000 -0.09145 -0.09083 -0.37461 D65 1.64356 0.01266 0.00000 -0.12387 -0.12503 1.51853 D66 -2.76235 0.01638 0.00000 -0.12178 -0.12460 -2.88695 D67 -0.65771 0.00110 0.00000 -0.17233 -0.17036 -0.82807 D68 2.28995 0.00665 0.00000 -0.18453 -0.18315 2.10680 D69 2.43415 0.00387 0.00000 0.13845 0.13693 2.57107 D70 0.13899 0.00081 0.00000 0.10494 0.10520 0.24420 D71 -1.68044 -0.00086 0.00000 0.13729 0.13681 -1.54362 D72 -0.46374 -0.00317 0.00000 0.15558 0.15518 -0.30856 D73 -2.75889 -0.00624 0.00000 0.12207 0.12345 -2.63544 D74 1.70486 -0.00790 0.00000 0.15442 0.15506 1.85992 D75 0.24503 -0.00288 0.00000 -0.00285 -0.00283 0.24219 D76 -2.00277 -0.00240 0.00000 -0.02099 -0.02235 -2.02513 D77 2.41336 -0.00521 0.00000 -0.07149 -0.07172 2.34164 D78 2.65507 -0.00360 0.00000 0.03311 0.03341 2.68848 D79 0.40727 -0.00311 0.00000 0.01496 0.01389 0.42116 D80 -1.45978 -0.00593 0.00000 -0.03554 -0.03547 -1.49525 D81 -1.72161 -0.00110 0.00000 0.00087 0.00131 -1.72031 D82 2.31377 -0.00062 0.00000 -0.01728 -0.01822 2.29555 D83 0.44672 -0.00343 0.00000 -0.06778 -0.06758 0.37914 Item Value Threshold Converged? Maximum Force 0.016381 0.000450 NO RMS Force 0.005068 0.000300 NO Maximum Displacement 0.471751 0.001800 NO RMS Displacement 0.087978 0.001200 NO Predicted change in Energy= 4.780974D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095028 0.647126 1.281727 2 6 0 1.586892 1.255934 -0.085575 3 6 0 1.374196 -1.304143 -0.051993 4 6 0 1.926753 -0.607931 1.293998 5 1 0 0.832255 1.322841 2.115940 6 1 0 0.066856 0.165066 1.182708 7 1 0 2.966219 -0.150697 1.135973 8 1 0 2.219538 -1.216121 2.166062 9 6 0 2.635343 0.418246 -0.913334 10 6 0 2.621948 -0.947632 -0.849301 11 1 0 0.771939 -2.174318 0.259814 12 1 0 2.166173 2.187634 0.078868 13 1 0 3.171841 0.986537 -1.677001 14 1 0 3.331129 -1.661489 -1.257290 15 6 0 -1.103209 1.185128 -0.420372 16 8 0 -1.739899 0.394474 -1.505009 17 6 0 -1.133259 -0.859180 -1.217949 18 6 0 0.341369 -0.554755 -1.038563 19 6 0 0.313855 1.046531 -0.900189 20 1 0 0.787621 -0.632240 -2.079541 21 1 0 0.338656 1.416750 -1.960209 22 8 0 -1.831731 1.188110 0.554336 23 8 0 -1.864033 -1.798091 -0.958736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575466 0.000000 3 C 2.379956 2.569117 0.000000 4 C 1.505684 2.343655 1.612985 0.000000 5 H 1.105238 2.328223 3.448866 2.366727 0.000000 6 H 1.139879 2.260320 2.322110 2.017208 1.672484 7 H 2.039392 2.318045 2.297006 1.146527 2.772264 8 H 2.349097 3.403111 2.375315 1.102776 2.893682 9 C 2.691329 1.576755 2.301961 2.535242 3.639495 10 C 3.068554 2.551534 1.523052 2.278689 4.141341 11 H 3.018151 3.542608 1.103242 2.203793 3.959667 12 H 2.228764 1.109357 3.582856 3.057621 2.583963 13 H 3.630761 2.262139 3.334576 3.594358 4.469135 14 H 4.095908 3.595363 2.325946 3.096987 5.150658 15 C 2.831755 2.711780 3.531248 3.915967 3.193410 16 O 3.983283 3.718124 3.833294 4.720550 4.537523 17 C 3.671866 3.627010 2.800853 3.966948 4.442891 18 C 2.719607 2.395435 1.612958 2.820835 3.703677 19 C 2.351705 1.525801 2.714669 3.186399 3.072804 20 H 3.609626 2.860059 2.215056 3.560755 4.628865 21 H 3.416807 2.257921 3.480932 4.148644 4.107000 22 O 3.063932 3.478659 4.105718 4.230728 3.090887 23 O 4.444638 4.690241 3.398867 4.567423 5.144300 6 7 8 9 10 6 H 0.000000 7 H 2.916881 0.000000 8 H 2.740202 1.659441 0.000000 9 C 3.324849 2.152402 3.510944 0.000000 10 C 3.449008 2.166782 3.053922 1.367444 0.000000 11 H 2.611818 3.110878 2.578269 3.401462 2.481417 12 H 3.117110 2.687998 3.993091 2.082143 3.301382 13 H 4.300428 3.041119 4.530753 1.092690 2.174507 14 H 4.466024 2.853658 3.626752 2.219847 1.085810 15 C 2.231467 4.557070 4.847297 3.848103 4.313867 16 O 3.246661 5.423979 5.634530 4.415132 4.610522 17 C 2.872717 4.780023 4.777048 3.990861 3.774295 18 C 2.351073 3.432449 3.772870 2.494941 2.321898 19 C 2.275181 3.551668 4.260648 2.405041 3.050667 20 H 3.434744 3.913784 4.518457 2.424384 2.231080 21 H 3.393893 4.352852 5.243647 2.714356 3.469559 22 O 2.246353 5.015080 4.979033 4.764608 5.134866 23 O 3.488280 5.516616 5.174806 5.015835 4.567197 11 12 13 14 15 11 H 0.000000 12 H 4.582931 0.000000 13 H 4.416083 2.353100 0.000000 14 H 3.018949 4.237710 2.685809 0.000000 15 C 3.907008 3.455882 4.460338 5.335449 0.000000 16 O 4.002826 4.580556 4.950284 5.477561 1.485579 17 C 2.746479 4.674512 4.706516 4.536079 2.194590 18 C 2.119943 3.478399 3.285537 3.195523 2.344389 19 C 3.453884 2.385739 2.962283 4.069992 1.502500 20 H 2.801933 3.809308 2.909809 2.864417 3.103370 21 H 4.244055 2.844629 2.879623 4.350235 2.122197 22 O 4.262834 4.148295 5.482265 6.169061 1.216884 23 O 2.928269 5.762394 5.799146 5.205526 3.125426 16 17 18 19 20 16 O 0.000000 17 C 1.421992 0.000000 18 C 2.334585 1.516372 0.000000 19 C 2.238056 2.413886 1.607489 0.000000 20 H 2.787936 2.117456 1.135244 2.105610 0.000000 21 H 2.360646 2.810221 2.176297 1.123084 2.100992 22 O 2.208889 2.796471 3.208935 2.596002 4.136663 23 O 2.262999 1.217693 2.532994 3.583085 3.105911 21 22 23 21 H 0.000000 22 O 3.329533 0.000000 23 O 4.023679 3.347809 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 -1.057934 -1.265021 0.967715 2 6 0 -1.244114 -1.148656 -0.592378 3 6 0 -1.120817 1.093553 0.655682 4 6 0 -1.912827 -0.101483 1.394823 5 1 0 -0.948929 -2.262737 1.430568 6 1 0 -0.046193 -0.860631 1.302634 7 1 0 -2.884363 -0.365820 0.846400 8 1 0 -2.394449 0.059856 2.373661 9 6 0 -2.128415 0.042222 -1.127145 10 6 0 -2.169931 1.224142 -0.440672 11 1 0 -0.620954 1.683305 1.442748 12 1 0 -1.815988 -2.011815 -0.990612 13 1 0 -2.481677 -0.077881 -2.154157 14 1 0 -2.803315 2.091006 -0.603013 15 6 0 1.454642 -1.112423 -0.329402 16 8 0 2.273232 0.041571 -0.782339 17 6 0 1.583094 1.063490 -0.074206 18 6 0 0.112663 0.809824 -0.344147 19 6 0 0.160443 -0.676058 -0.955614 20 1 0 -0.115844 1.383259 -1.296899 21 1 0 0.361978 -0.519308 -2.049292 22 8 0 1.970582 -1.608330 0.654818 23 8 0 2.217300 1.729663 0.723775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4748905 0.7925081 0.6909896 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 475.8024499230 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.013484 0.001401 -0.008321 Ang= -1.82 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) = 0.748697205951E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0016 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 -0.006215435 -0.022335355 -0.005665009 2 6 -0.003565344 -0.009694019 -0.003480967 3 6 0.001823135 0.024105683 0.005642853 4 6 0.004218864 0.019118027 0.002533381 5 1 0.027108439 0.005982374 0.003461711 6 1 -0.005062669 0.008339101 0.004602603 7 1 0.005417822 -0.013860366 0.005535301 8 1 -0.028638371 -0.009856989 0.004024206 9 6 -0.006247413 -0.001243832 -0.003765134 10 6 -0.010785898 0.010598292 -0.003983380 11 1 0.021257175 -0.018692253 -0.009338036 12 1 -0.018644917 0.012400183 -0.002286017 13 1 0.009230849 0.002055052 0.007674888 14 1 -0.001437562 -0.000134663 -0.002801603 15 6 -0.012957572 -0.025351147 -0.019448123 16 8 -0.015522189 -0.014331789 0.019819440 17 6 0.001409307 0.006296802 0.017593227 18 6 0.000991488 -0.000491696 -0.010073462 19 6 0.024884256 0.001581289 -0.000477851 20 1 -0.004871425 -0.014472815 -0.000040413 21 1 0.005351914 0.011991370 0.004145481 22 8 0.008089134 0.031668674 -0.000075953 23 8 0.004166412 -0.003671924 -0.013597142 ------------------------------------------------------------------- Cartesian Forces: Max 0.031668674 RMS 0.012301916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014366268 RMS 0.005585571 Search for a saddle point. Step number 47 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 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00187 0.00832 0.00858 0.01117 0.01425 Eigenvalues --- 0.01597 0.01782 0.02480 0.02524 0.02743 Eigenvalues --- 0.03192 0.03660 0.03749 0.03894 0.04112 Eigenvalues --- 0.04363 0.04580 0.04662 0.04878 0.05040 Eigenvalues --- 0.05333 0.05818 0.06190 0.06987 0.07472 Eigenvalues --- 0.08313 0.08647 0.09152 0.09916 0.10489 Eigenvalues --- 0.10782 0.11437 0.12058 0.13934 0.15287 Eigenvalues --- 0.15631 0.17484 0.21578 0.24395 0.26259 Eigenvalues --- 0.26875 0.29020 0.29933 0.31577 0.32307 Eigenvalues --- 0.33954 0.34979 0.37003 0.37669 0.37978 Eigenvalues --- 0.38098 0.39159 0.39783 0.40304 0.40808 Eigenvalues --- 0.41646 0.41787 0.42816 0.48152 0.60671 Eigenvalues --- 0.76207 1.33911 1.35204 Eigenvectors required to have negative eigenvalues: D13 D36 D5 D35 D4 1 -0.24629 0.24168 0.23609 0.20904 0.19801 D15 D39 D8 D66 D6 1 -0.18683 0.18231 0.17796 -0.17719 0.17418 RFO step: Lambda0=5.228510399D-02 Lambda=-2.83014449D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.07180825 RMS(Int)= 0.00509914 Iteration 2 RMS(Cart)= 0.00489211 RMS(Int)= 0.00136577 Iteration 3 RMS(Cart)= 0.00002601 RMS(Int)= 0.00136548 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00136548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97720 0.00662 0.00000 0.03943 0.03981 3.01701 R2 2.84533 -0.00591 0.00000 -0.00259 -0.00222 2.84311 R3 2.08860 -0.00017 0.00000 -0.00425 -0.00425 2.08435 R4 2.15406 0.00064 0.00000 0.01612 0.01612 2.17018 R5 2.97963 -0.00203 0.00000 0.03360 0.03344 3.01308 R6 2.09638 0.00034 0.00000 -0.00517 -0.00517 2.09121 R7 2.88335 -0.00687 0.00000 -0.00614 -0.00632 2.87702 R8 3.04810 -0.00101 0.00000 0.01146 0.01169 3.05979 R9 2.87815 -0.00385 0.00000 -0.01391 -0.01316 2.86499 R10 2.08482 0.00050 0.00000 -0.00114 -0.00114 2.08369 R11 3.04805 -0.00554 0.00000 0.02560 0.02486 3.07290 R12 2.16662 -0.00138 0.00000 0.00627 0.00627 2.17290 R13 2.08394 0.00102 0.00000 -0.00160 -0.00160 2.08234 R14 2.58410 -0.00191 0.00000 0.00051 0.00127 2.58537 R15 2.06489 0.00024 0.00000 -0.00082 -0.00082 2.06406 R16 2.05188 0.00020 0.00000 -0.00063 -0.00063 2.05125 R17 2.80734 0.00373 0.00000 0.00447 0.00433 2.81166 R18 2.83931 0.00707 0.00000 0.02969 0.02867 2.86799 R19 2.29958 -0.00483 0.00000 -0.00260 -0.00260 2.29698 R20 2.68718 0.00267 0.00000 -0.01161 -0.01102 2.67615 R21 2.86553 0.00077 0.00000 -0.01398 -0.01313 2.85240 R22 2.30111 -0.00256 0.00000 -0.00130 -0.00130 2.29981 R23 3.03771 0.00377 0.00000 0.02929 0.02785 3.06556 R24 2.14530 -0.00089 0.00000 -0.00949 -0.00949 2.13581 R25 2.12232 0.00016 0.00000 -0.00242 -0.00242 2.11990 A1 1.72817 0.00724 0.00000 -0.00383 -0.00529 1.72288 A2 2.08636 -0.00237 0.00000 0.02193 0.01996 2.10632 A3 1.94942 -0.00446 0.00000 -0.03807 -0.03787 1.91154 A4 2.25853 -0.00544 0.00000 0.04156 0.04051 2.29904 A5 1.71778 -0.00084 0.00000 -0.00776 -0.00764 1.71014 A6 1.68068 0.00466 0.00000 -0.03931 -0.03866 1.64202 A7 2.04644 -0.00393 0.00000 -0.00727 -0.00851 2.03792 A8 1.93791 0.00046 0.00000 0.00016 -0.00061 1.93731 A9 1.72120 0.00531 0.00000 -0.01015 -0.01051 1.71069 A10 1.74852 0.00472 0.00000 -0.01283 -0.01166 1.73687 A11 1.77378 -0.00394 0.00000 -0.02758 -0.02764 1.74614 A12 2.25245 -0.00429 0.00000 0.05537 0.05543 2.30788 A13 1.62598 0.00642 0.00000 0.01263 0.01252 1.63850 A14 1.86670 -0.00228 0.00000 -0.02485 -0.02527 1.84143 A15 2.12849 0.00090 0.00000 0.02465 0.02423 2.15272 A16 2.46515 -0.00483 0.00000 0.04671 0.04668 2.51183 A17 1.66658 -0.00559 0.00000 -0.02000 -0.01993 1.64665 A18 1.76172 0.00499 0.00000 -0.02420 -0.02309 1.73863 A19 1.73529 0.00191 0.00000 -0.04882 -0.04977 1.68552 A20 2.23041 0.00027 0.00000 0.06505 0.06425 2.29465 A21 1.94733 0.00033 0.00000 0.03334 0.03401 1.98134 A22 2.10924 -0.00261 0.00000 0.04237 0.04046 2.14970 A23 1.65914 0.00042 0.00000 -0.07233 -0.07166 1.58748 A24 2.09390 0.00083 0.00000 0.00773 0.00648 2.10038 A25 2.00102 -0.00050 0.00000 -0.01731 -0.01719 1.98383 A26 2.16160 0.00024 0.00000 -0.00099 -0.00095 2.16065 A27 1.84040 0.00239 0.00000 -0.01846 -0.01841 1.82199 A28 2.18693 -0.00106 0.00000 0.01418 0.01413 2.20107 A29 2.25583 -0.00134 0.00000 0.00435 0.00430 2.26012 A30 1.69306 0.00508 0.00000 0.07302 0.06324 1.75630 A31 1.90660 0.00154 0.00000 -0.04083 -0.04135 1.86525 A32 2.53335 -0.00811 0.00000 -0.10276 -0.10238 2.43097 A33 1.71024 0.00581 0.00000 0.09898 0.09208 1.80231 A34 1.83564 0.00292 0.00000 0.02990 0.02350 1.85914 A35 2.05638 0.00002 0.00000 -0.02616 -0.02676 2.02962 A36 2.36488 -0.00265 0.00000 -0.03125 -0.03197 2.33292 A37 2.21653 -0.00696 0.00000 -0.08330 -0.08055 2.13598 A38 2.00548 0.00205 0.00000 -0.00804 -0.00877 1.99671 A39 1.85193 -0.00025 0.00000 0.04468 0.04470 1.89663 A40 1.76555 0.00308 0.00000 0.04402 0.04010 1.80565 A41 1.83391 0.00269 0.00000 0.03284 0.03383 1.86774 A42 1.72506 0.00129 0.00000 -0.01431 -0.01414 1.71092 A43 2.21898 -0.00175 0.00000 -0.02991 -0.02849 2.19049 A44 1.73999 -0.00032 0.00000 -0.01240 -0.01150 1.72849 A45 2.02667 0.00100 0.00000 0.02145 0.02141 2.04809 A46 1.70674 0.00228 0.00000 0.02116 0.01862 1.72536 A47 1.86694 -0.00127 0.00000 0.00856 0.00824 1.87518 A48 1.82012 0.00145 0.00000 -0.00962 -0.00957 1.81055 A49 3.68262 0.00224 0.00000 -0.01548 -0.01575 3.66687 A50 1.82137 0.00098 0.00000 -0.04987 -0.04977 1.77161 D1 0.02938 -0.00420 0.00000 0.09970 0.09994 0.12932 D2 -1.96512 -0.00811 0.00000 0.12103 0.12093 -1.84419 D3 1.91265 -0.00696 0.00000 0.05904 0.05913 1.97177 D4 2.57693 -0.00657 0.00000 0.18630 0.18633 2.76326 D5 0.58243 -0.01047 0.00000 0.20763 0.20732 0.78975 D6 -1.82299 -0.00933 0.00000 0.14564 0.14552 -1.67747 D7 -1.76602 -0.00536 0.00000 0.11964 0.11968 -1.64633 D8 2.52267 -0.00927 0.00000 0.14097 0.14068 2.66335 D9 0.11725 -0.00812 0.00000 0.07898 0.07887 0.19612 D10 -1.06021 0.00843 0.00000 -0.05205 -0.05171 -1.11192 D11 2.74702 0.00995 0.00000 -0.13771 -0.13811 2.60891 D12 2.76322 0.00874 0.00000 -0.13850 -0.13897 2.62425 D13 0.28726 0.01026 0.00000 -0.22416 -0.22537 0.06189 D14 0.92411 0.00527 0.00000 -0.09432 -0.09385 0.83025 D15 -1.55185 0.00679 0.00000 -0.17999 -0.18026 -1.73211 D16 0.54527 0.00190 0.00000 -0.08237 -0.08224 0.46303 D17 -2.83303 0.00439 0.00000 -0.12870 -0.12852 -2.96155 D18 2.64281 0.00378 0.00000 -0.09484 -0.09518 2.54763 D19 -0.73549 0.00627 0.00000 -0.14117 -0.14146 -0.87695 D20 -1.30733 -0.00060 0.00000 -0.05129 -0.05100 -1.35834 D21 1.59755 0.00190 0.00000 -0.09762 -0.09728 1.50028 D22 0.65218 0.00722 0.00000 0.01832 0.01732 0.66950 D23 -1.22523 0.00521 0.00000 0.01339 0.01407 -1.21116 D24 3.11615 0.00332 0.00000 0.02402 0.02437 3.14052 D25 2.75124 0.00361 0.00000 -0.00088 -0.00253 2.74872 D26 0.87383 0.00160 0.00000 -0.00581 -0.00578 0.86805 D27 -1.06798 -0.00029 0.00000 0.00482 0.00452 -1.06345 D28 -1.55023 0.00395 0.00000 -0.01386 -0.01546 -1.56569 D29 2.85553 0.00194 0.00000 -0.01879 -0.01870 2.83683 D30 0.91373 0.00005 0.00000 -0.00816 -0.00840 0.90533 D31 1.82126 -0.00922 0.00000 0.04857 0.04871 1.86997 D32 -0.00012 -0.01020 0.00000 0.09844 0.09848 0.09836 D33 -1.92495 -0.00934 0.00000 0.14133 0.14128 -1.78367 D34 -1.90605 -0.01215 0.00000 0.09807 0.09778 -1.80826 D35 2.55577 -0.01313 0.00000 0.14794 0.14755 2.70332 D36 0.63093 -0.01227 0.00000 0.19083 0.19035 0.82128 D37 0.10257 -0.00681 0.00000 0.06059 0.06064 0.16322 D38 -1.71880 -0.00779 0.00000 0.11046 0.11041 -1.60839 D39 2.63955 -0.00693 0.00000 0.15334 0.15321 2.79276 D40 -1.13059 0.00043 0.00000 -0.02552 -0.02524 -1.15583 D41 2.00350 -0.00031 0.00000 -0.01621 -0.01573 1.98777 D42 3.01689 -0.00100 0.00000 -0.03951 -0.04034 2.97656 D43 -0.13220 -0.00175 0.00000 -0.03019 -0.03083 -0.16303 D44 1.00801 0.00160 0.00000 -0.00121 -0.00151 1.00650 D45 -2.14108 0.00085 0.00000 0.00811 0.00800 -2.13308 D46 -1.87044 0.00514 0.00000 -0.00254 -0.00226 -1.87270 D47 0.36529 0.00494 0.00000 -0.03575 -0.03576 0.32953 D48 2.25171 0.00727 0.00000 -0.03044 -0.03075 2.22096 D49 2.71638 0.00092 0.00000 -0.00911 -0.00830 2.70809 D50 -1.33108 0.00072 0.00000 -0.04232 -0.04179 -1.37287 D51 0.55534 0.00305 0.00000 -0.03701 -0.03678 0.51856 D52 0.19033 0.00672 0.00000 -0.04087 -0.04103 0.14930 D53 2.42605 0.00652 0.00000 -0.07408 -0.07452 2.35153 D54 -1.97071 0.00885 0.00000 -0.06877 -0.06951 -2.04022 D55 0.12685 -0.00254 0.00000 0.02663 0.02646 0.15331 D56 -3.00684 -0.00176 0.00000 0.01676 0.01646 -2.99038 D57 -2.75520 -0.00518 0.00000 0.07956 0.07974 -2.67546 D58 0.39429 -0.00440 0.00000 0.06969 0.06974 0.46403 D59 1.11102 -0.01328 0.00000 -0.17606 -0.17996 0.93106 D60 -1.62437 -0.00843 0.00000 -0.05701 -0.05611 -1.68048 D61 -2.80486 0.01070 0.00000 0.15475 0.15624 -2.64862 D62 -0.91172 0.01151 0.00000 0.14442 0.14530 -0.76642 D63 0.96598 0.01359 0.00000 0.14384 0.14398 1.10997 D64 -0.37461 0.01148 0.00000 0.03111 0.03197 -0.34264 D65 1.51853 0.01229 0.00000 0.02077 0.02104 1.53956 D66 -2.88695 0.01437 0.00000 0.02019 0.01971 -2.86724 D67 -0.82807 0.00887 0.00000 0.15417 0.15619 -0.67188 D68 2.10680 0.00962 0.00000 0.04431 0.04467 2.15147 D69 2.57107 -0.00250 0.00000 -0.11852 -0.11979 2.45129 D70 0.24420 -0.00270 0.00000 -0.07774 -0.07760 0.16660 D71 -1.54362 -0.00577 0.00000 -0.08510 -0.08587 -1.62949 D72 -0.30856 -0.00418 0.00000 0.01712 0.01651 -0.29205 D73 -2.63544 -0.00438 0.00000 0.05790 0.05870 -2.57674 D74 1.85992 -0.00745 0.00000 0.05054 0.05043 1.91036 D75 0.24219 -0.00152 0.00000 0.01285 0.01225 0.25444 D76 -2.02513 -0.00032 0.00000 0.04152 0.04009 -1.98504 D77 2.34164 -0.00005 0.00000 0.02797 0.02777 2.36941 D78 2.68848 -0.00653 0.00000 -0.06848 -0.06910 2.61938 D79 0.42116 -0.00533 0.00000 -0.03981 -0.04126 0.37989 D80 -1.49525 -0.00506 0.00000 -0.05336 -0.05358 -1.54884 D81 -1.72031 -0.00270 0.00000 -0.02797 -0.02836 -1.74866 D82 2.29555 -0.00150 0.00000 0.00071 -0.00052 2.29504 D83 0.37914 -0.00123 0.00000 -0.01285 -0.01284 0.36631 Item Value Threshold Converged? Maximum Force 0.014366 0.000450 NO RMS Force 0.005586 0.000300 NO Maximum Displacement 0.398300 0.001800 NO RMS Displacement 0.072001 0.001200 NO Predicted change in Energy= 2.089297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038479 0.608007 1.268814 2 6 0 1.593660 1.262627 -0.077356 3 6 0 1.360980 -1.288034 -0.051803 4 6 0 1.918881 -0.611340 1.309281 5 1 0 0.621484 1.239349 2.071376 6 1 0 0.042104 0.078320 1.055482 7 1 0 2.929410 -0.079067 1.176375 8 1 0 2.317129 -1.196215 2.154008 9 6 0 2.629474 0.394845 -0.923715 10 6 0 2.613549 -0.970908 -0.844911 11 1 0 0.696674 -2.104815 0.275889 12 1 0 2.228182 2.142373 0.141815 13 1 0 3.110876 0.951256 -1.730981 14 1 0 3.316546 -1.693862 -1.246644 15 6 0 -1.084227 1.258735 -0.443467 16 8 0 -1.799128 0.335723 -1.365811 17 6 0 -1.096382 -0.884331 -1.213742 18 6 0 0.364120 -0.525333 -1.085628 19 6 0 0.343657 1.089182 -0.928988 20 1 0 0.809754 -0.577650 -2.122971 21 1 0 0.385321 1.460009 -1.986907 22 8 0 -1.707618 1.267526 0.599972 23 8 0 -1.757445 -1.848616 -0.875722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.596535 0.000000 3 C 2.333026 2.561379 0.000000 4 C 1.504511 2.353780 1.619172 0.000000 5 H 1.102989 2.358542 3.382663 2.385178 0.000000 6 H 1.148408 2.256819 2.198280 2.015523 1.647941 7 H 2.014010 2.270729 2.330235 1.149847 2.804598 8 H 2.381960 3.398278 2.405879 1.101927 2.968840 9 C 2.717331 1.594453 2.280655 2.550220 3.703483 10 C 3.072727 2.572545 1.516087 2.291811 4.166328 11 H 2.908975 3.502718 1.102641 2.189100 3.796428 12 H 2.244950 1.106620 3.543617 3.006922 2.668359 13 H 3.662160 2.265694 3.300937 3.620186 4.553898 14 H 4.100697 3.616130 2.327354 3.107745 5.184240 15 C 2.803788 2.702801 3.552249 3.948159 3.038793 16 O 3.881674 3.745701 3.788071 4.677246 4.300018 17 C 3.598303 3.624518 2.748037 3.941063 4.272363 18 C 2.698632 2.392735 1.626111 2.856618 3.625881 19 C 2.354706 1.522455 2.730486 3.222259 3.016940 20 H 3.600319 2.861061 2.257926 3.607167 4.574875 21 H 3.428154 2.268354 3.499754 4.184154 4.071133 22 O 2.902303 3.370050 4.046232 4.145450 2.755094 23 O 4.295489 4.641889 3.273786 4.452018 4.886740 6 7 8 9 10 6 H 0.000000 7 H 2.894118 0.000000 8 H 2.829652 1.605825 0.000000 9 C 3.272903 2.173690 3.478708 0.000000 10 C 3.365219 2.231758 3.021944 1.368117 0.000000 11 H 2.408798 3.146370 2.641734 3.379803 2.493261 12 H 3.142298 2.548888 3.899103 2.085724 3.288564 13 H 4.236006 3.089856 4.509412 1.092254 2.174204 14 H 4.377485 2.937424 3.579235 2.222396 1.085475 15 C 2.215592 4.530219 4.933850 3.842984 4.336590 16 O 3.052712 5.384592 5.628457 4.451007 4.631451 17 C 2.715185 4.750591 4.805317 3.949989 3.729225 18 C 2.247764 3.449134 3.841818 2.450464 2.305735 19 C 2.247421 3.533197 4.315379 2.388952 3.066504 20 H 3.334988 3.953127 4.576827 2.386492 2.245388 21 H 3.359017 4.341370 5.285318 2.702069 3.489773 22 O 2.164077 4.862879 4.968263 4.679056 5.076491 23 O 3.268182 5.413781 5.119282 4.927523 4.458354 11 12 13 14 15 11 H 0.000000 12 H 4.516869 0.000000 13 H 4.381263 2.388571 0.000000 14 H 3.057894 4.222447 2.696948 0.000000 15 C 3.873312 3.477848 4.398991 5.360012 0.000000 16 O 3.857516 4.664348 4.961891 5.504864 1.487868 17 C 2.631279 4.695871 4.619300 4.486686 2.277324 18 C 2.111654 3.478218 3.184566 3.179340 2.385996 19 C 3.431904 2.409827 2.884391 4.084643 1.517674 20 H 2.845970 3.813098 2.790407 2.880605 3.127332 21 H 4.233811 2.897105 2.784417 4.368864 2.140629 22 O 4.154316 4.057806 5.362019 6.117355 1.215507 23 O 2.722967 5.731370 5.680783 5.089884 3.208691 16 17 18 19 20 16 O 0.000000 17 C 1.416160 0.000000 18 C 2.345114 1.509423 0.000000 19 C 2.313016 2.459584 1.622225 0.000000 20 H 2.865973 2.134034 1.130224 2.102657 0.000000 21 H 2.534087 2.879090 2.180444 1.121802 2.085835 22 O 2.177368 2.879872 3.216782 2.564616 4.142011 23 O 2.239031 1.217008 2.509219 3.612219 3.124339 21 22 23 21 H 0.000000 22 O 3.333075 0.000000 23 O 4.095507 3.448261 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950399 -1.208560 1.024120 2 6 0 -1.219487 -1.192685 -0.549496 3 6 0 -1.104353 1.083824 0.618799 4 6 0 -1.874289 -0.090718 1.424633 5 1 0 -0.662012 -2.141807 1.536435 6 1 0 0.044747 -0.681197 1.248648 7 1 0 -2.819391 -0.470096 0.890776 8 1 0 -2.445989 0.087579 2.349626 9 6 0 -2.117510 -0.001475 -1.112393 10 6 0 -2.174568 1.193901 -0.449396 11 1 0 -0.547248 1.649812 1.383723 12 1 0 -1.845485 -2.053110 -0.853473 13 1 0 -2.417687 -0.133281 -2.154285 14 1 0 -2.821590 2.048385 -0.621078 15 6 0 1.477356 -1.143667 -0.376960 16 8 0 2.310078 0.056402 -0.660088 17 6 0 1.540030 1.119140 -0.127994 18 6 0 0.097582 0.801914 -0.439556 19 6 0 0.157558 -0.720861 -0.995589 20 1 0 -0.150981 1.316365 -1.414729 21 1 0 0.327482 -0.595651 -2.097355 22 8 0 1.897488 -1.629039 0.655203 23 8 0 2.085764 1.813654 0.709222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4470236 0.8154023 0.7026031 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 476.9399250822 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.011770 -0.000487 -0.007572 Ang= 1.60 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) = 0.103542802578 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0022 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 -0.008971616 -0.020437704 -0.012071196 2 6 -0.003630653 -0.022861707 -0.001324460 3 6 0.008426326 0.015145306 0.001854555 4 6 0.005387088 0.031316575 -0.004303243 5 1 0.029135297 0.010522893 0.007737204 6 1 -0.003665412 0.007828767 0.010201065 7 1 0.007251459 -0.014031922 -0.000875130 8 1 -0.033860071 -0.015332723 0.006647269 9 6 -0.004469474 0.003323533 -0.001040168 10 6 -0.007835292 0.012252186 -0.001055538 11 1 0.021182127 -0.023290166 -0.009193025 12 1 -0.019527927 0.015037561 -0.002914922 13 1 0.011706010 0.002784317 0.008365095 14 1 -0.001513979 -0.000161515 -0.003008209 15 6 0.003275574 -0.060398038 -0.016177940 16 8 -0.002986146 -0.001114250 0.005068306 17 6 0.003742064 0.028640134 0.036448073 18 6 -0.005143756 0.007354503 -0.007493340 19 6 0.003220946 -0.001172784 -0.010693683 20 1 -0.003265620 -0.016667106 0.000028293 21 1 0.005094705 0.011553097 0.005249849 22 8 -0.002574671 0.040514207 0.005256681 23 8 -0.000976979 -0.010805164 -0.016705535 ------------------------------------------------------------------- Cartesian Forces: Max 0.060398038 RMS 0.015454442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020011418 RMS 0.005764105 Search for a saddle point. Step number 48 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 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00726 0.00853 0.01129 0.01425 Eigenvalues --- 0.01604 0.01776 0.02496 0.02547 0.02766 Eigenvalues --- 0.03188 0.03669 0.03792 0.04000 0.04084 Eigenvalues --- 0.04438 0.04634 0.04834 0.04978 0.05099 Eigenvalues --- 0.05583 0.05790 0.06617 0.06948 0.07428 Eigenvalues --- 0.08283 0.08599 0.09097 0.09750 0.10551 Eigenvalues --- 0.11123 0.11412 0.11767 0.13831 0.15126 Eigenvalues --- 0.15317 0.17652 0.21914 0.24424 0.26323 Eigenvalues --- 0.27535 0.29125 0.30572 0.31544 0.32298 Eigenvalues --- 0.34060 0.34880 0.37358 0.37665 0.37969 Eigenvalues --- 0.38187 0.39396 0.39841 0.40374 0.40992 Eigenvalues --- 0.41635 0.41781 0.42789 0.48152 0.61055 Eigenvalues --- 0.76051 1.33996 1.35298 Eigenvectors required to have negative eigenvalues: D64 D13 D66 D5 D65 1 0.25760 -0.25581 0.25548 0.23379 0.22948 D36 D4 D39 D15 D8 1 0.22885 0.18968 0.18820 -0.18039 0.17704 RFO step: Lambda0=2.008792415D-02 Lambda=-5.98365590D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.05763707 RMS(Int)= 0.04292153 Iteration 2 RMS(Cart)= 0.02354742 RMS(Int)= 0.01154451 Iteration 3 RMS(Cart)= 0.00778127 RMS(Int)= 0.00316629 Iteration 4 RMS(Cart)= 0.00018037 RMS(Int)= 0.00315983 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00315983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01701 -0.00053 0.00000 -0.00458 -0.00365 3.01337 R2 2.84311 -0.00718 0.00000 -0.02125 -0.02089 2.82222 R3 2.08435 0.00064 0.00000 -0.00237 -0.00237 2.08198 R4 2.17018 -0.00233 0.00000 0.00888 0.00888 2.17905 R5 3.01308 -0.00331 0.00000 0.00483 0.00438 3.01746 R6 2.09121 0.00018 0.00000 0.00125 0.00125 2.09246 R7 2.87702 -0.00234 0.00000 -0.01775 -0.01845 2.85857 R8 3.05979 -0.00337 0.00000 -0.00349 -0.00264 3.05715 R9 2.86499 -0.00287 0.00000 -0.01363 -0.01347 2.85151 R10 2.08369 0.00176 0.00000 0.00001 0.00001 2.08370 R11 3.07290 -0.00075 0.00000 0.04369 0.04362 3.11653 R12 2.17290 -0.00002 0.00000 0.01411 0.01411 2.18700 R13 2.08234 0.00100 0.00000 -0.00442 -0.00442 2.07792 R14 2.58537 -0.00115 0.00000 -0.00409 -0.00442 2.58094 R15 2.06406 0.00040 0.00000 0.00059 0.00059 2.06466 R16 2.05125 0.00024 0.00000 0.00170 0.00170 2.05295 R17 2.81166 -0.00741 0.00000 -0.06917 -0.06797 2.74369 R18 2.86799 -0.00499 0.00000 -0.03003 -0.02864 2.83935 R19 2.29698 0.00613 0.00000 0.00623 0.00623 2.30321 R20 2.67615 -0.00303 0.00000 -0.00995 -0.01018 2.66597 R21 2.85240 -0.00303 0.00000 -0.00196 -0.00361 2.84879 R22 2.29981 0.00445 0.00000 0.00639 0.00639 2.30620 R23 3.06556 -0.00368 0.00000 -0.01095 -0.01238 3.05318 R24 2.13581 -0.00054 0.00000 -0.00762 -0.00762 2.12820 R25 2.11990 -0.00094 0.00000 -0.00386 -0.00386 2.11604 A1 1.72288 0.00432 0.00000 0.01034 0.00923 1.73211 A2 2.10632 -0.00261 0.00000 -0.00685 -0.01029 2.09603 A3 1.91154 0.00018 0.00000 -0.02553 -0.02491 1.88664 A4 2.29904 -0.00247 0.00000 0.04993 0.04944 2.34848 A5 1.71014 -0.00296 0.00000 -0.05603 -0.05560 1.65453 A6 1.64202 0.00341 0.00000 -0.00856 -0.00740 1.63462 A7 2.03792 -0.00173 0.00000 0.00751 0.00777 2.04570 A8 1.93731 -0.00172 0.00000 -0.03134 -0.03214 1.90516 A9 1.71069 0.00727 0.00000 0.04584 0.04569 1.75638 A10 1.73687 0.00318 0.00000 -0.00364 -0.00342 1.73345 A11 1.74614 -0.00255 0.00000 -0.03825 -0.03788 1.70826 A12 2.30788 -0.00542 0.00000 0.01901 0.01889 2.32678 A13 1.63850 0.00294 0.00000 0.01186 0.01113 1.64964 A14 1.84143 0.00095 0.00000 0.02782 0.02762 1.86906 A15 2.15272 -0.00350 0.00000 -0.05295 -0.05231 2.10041 A16 2.51183 -0.00497 0.00000 0.00316 0.00239 2.51422 A17 1.64665 -0.00371 0.00000 -0.02513 -0.02534 1.62131 A18 1.73863 0.00583 0.00000 0.00757 0.00774 1.74637 A19 1.68552 0.00644 0.00000 0.04049 0.03965 1.72517 A20 2.29465 -0.00273 0.00000 0.05281 0.05288 2.34753 A21 1.98134 -0.00648 0.00000 -0.07355 -0.07334 1.90801 A22 2.14970 -0.00457 0.00000 -0.03722 -0.04234 2.10736 A23 1.58748 0.00527 0.00000 0.01943 0.01870 1.60619 A24 2.10038 0.00065 0.00000 0.00253 0.00160 2.10198 A25 1.98383 0.00011 0.00000 -0.00533 -0.00487 1.97895 A26 2.16065 0.00008 0.00000 -0.00124 -0.00084 2.15981 A27 1.82199 0.00186 0.00000 0.01444 0.01407 1.83607 A28 2.20107 -0.00074 0.00000 -0.00341 -0.00325 2.19782 A29 2.26012 -0.00113 0.00000 -0.01101 -0.01086 2.24927 A30 1.75630 0.00057 0.00000 0.06322 0.05169 1.80798 A31 1.86525 0.00378 0.00000 0.11247 0.08987 1.95512 A32 2.43097 0.00603 0.00000 0.05085 0.02710 2.45807 A33 1.80231 -0.00240 0.00000 0.00998 0.01258 1.81489 A34 1.85914 0.00388 0.00000 0.05229 0.04595 1.90508 A35 2.02962 -0.00122 0.00000 -0.00841 -0.01265 2.01697 A36 2.33292 0.00125 0.00000 0.01370 0.01056 2.34348 A37 2.13598 0.00089 0.00000 -0.03575 -0.03323 2.10275 A38 1.99671 0.00465 0.00000 0.04476 0.04450 2.04120 A39 1.89663 -0.00478 0.00000 -0.03857 -0.03997 1.85666 A40 1.80565 -0.00508 0.00000 -0.02866 -0.02978 1.77587 A41 1.86774 0.00186 0.00000 0.03493 0.03343 1.90116 A42 1.71092 0.00305 0.00000 0.04190 0.04262 1.75354 A43 2.19049 -0.00048 0.00000 -0.03228 -0.03454 2.15596 A44 1.72849 -0.00154 0.00000 -0.02161 -0.02261 1.70588 A45 2.04809 -0.00027 0.00000 0.00607 0.00679 2.05487 A46 1.72536 0.00309 0.00000 0.02926 0.03159 1.75695 A47 1.87518 -0.00164 0.00000 -0.00425 -0.00469 1.87049 A48 1.81055 0.00278 0.00000 0.04842 0.04746 1.85801 A49 3.66687 -0.00004 0.00000 -0.03307 -0.03369 3.63318 A50 1.77161 0.00269 0.00000 -0.04833 -0.04776 1.72385 D1 0.12932 -0.00882 0.00000 -0.00391 -0.00371 0.12561 D2 -1.84419 -0.01060 0.00000 0.01834 0.01851 -1.82567 D3 1.97177 -0.00817 0.00000 -0.02018 -0.01927 1.95250 D4 2.76326 -0.01042 0.00000 0.09228 0.09093 2.85419 D5 0.78975 -0.01220 0.00000 0.11452 0.11315 0.90290 D6 -1.67747 -0.00977 0.00000 0.07601 0.07537 -1.60210 D7 -1.64633 -0.00735 0.00000 0.05873 0.05834 -1.58799 D8 2.66335 -0.00913 0.00000 0.08098 0.08056 2.74390 D9 0.19612 -0.00670 0.00000 0.04246 0.04277 0.23889 D10 -1.11192 0.00775 0.00000 0.02345 0.02377 -1.08815 D11 2.60891 0.00987 0.00000 -0.05507 -0.05698 2.55192 D12 2.62425 0.00926 0.00000 -0.06061 -0.06173 2.56251 D13 0.06189 0.01137 0.00000 -0.13913 -0.14249 -0.08060 D14 0.83025 0.00820 0.00000 -0.01303 -0.01187 0.81838 D15 -1.73211 0.01031 0.00000 -0.09155 -0.09262 -1.82473 D16 0.46303 0.00524 0.00000 -0.04346 -0.04344 0.41959 D17 -2.96155 0.00823 0.00000 -0.05824 -0.05803 -3.01957 D18 2.54763 0.00446 0.00000 -0.08048 -0.08115 2.46648 D19 -0.87695 0.00746 0.00000 -0.09527 -0.09574 -0.97268 D20 -1.35834 -0.00123 0.00000 -0.07744 -0.07727 -1.43560 D21 1.50028 0.00176 0.00000 -0.09223 -0.09186 1.40842 D22 0.66950 0.00568 0.00000 0.03275 0.03366 0.70316 D23 -1.21116 0.00312 0.00000 0.02504 0.02401 -1.18715 D24 3.14052 0.00088 0.00000 -0.02124 -0.02076 3.11976 D25 2.74872 0.00525 0.00000 0.04357 0.04381 2.79253 D26 0.86805 0.00270 0.00000 0.03587 0.03417 0.90222 D27 -1.06345 0.00045 0.00000 -0.01041 -0.01060 -1.07406 D28 -1.56569 0.00411 0.00000 0.00862 0.00886 -1.55683 D29 2.83683 0.00155 0.00000 0.00091 -0.00079 2.83604 D30 0.90533 -0.00069 0.00000 -0.04537 -0.04556 0.85977 D31 1.86997 -0.00764 0.00000 -0.03838 -0.03770 1.83227 D32 0.09836 -0.01033 0.00000 0.00995 0.01006 0.10842 D33 -1.78367 -0.00914 0.00000 0.06900 0.06640 -1.71727 D34 -1.80826 -0.01109 0.00000 -0.01014 -0.00870 -1.81696 D35 2.70332 -0.01378 0.00000 0.03819 0.03906 2.74238 D36 0.82128 -0.01259 0.00000 0.09724 0.09540 0.91668 D37 0.16322 -0.00458 0.00000 -0.00762 -0.00688 0.15634 D38 -1.60839 -0.00728 0.00000 0.04071 0.04088 -1.56751 D39 2.79276 -0.00608 0.00000 0.09975 0.09722 2.88998 D40 -1.15583 0.00227 0.00000 -0.00262 -0.00286 -1.15869 D41 1.98777 0.00174 0.00000 -0.01300 -0.01316 1.97461 D42 2.97656 0.00032 0.00000 -0.08023 -0.08032 2.89624 D43 -0.16303 -0.00020 0.00000 -0.09061 -0.09062 -0.25365 D44 1.00650 -0.00137 0.00000 -0.05789 -0.05756 0.94894 D45 -2.13308 -0.00189 0.00000 -0.06827 -0.06786 -2.20095 D46 -1.87270 0.00496 0.00000 0.05531 0.05593 -1.81677 D47 0.32953 0.00311 0.00000 0.02375 0.02414 0.35366 D48 2.22096 0.00633 0.00000 0.07434 0.07385 2.29481 D49 2.70809 0.00448 0.00000 0.06659 0.06626 2.77434 D50 -1.37287 0.00262 0.00000 0.03503 0.03446 -1.33840 D51 0.51856 0.00585 0.00000 0.08561 0.08418 0.60274 D52 0.14930 0.00915 0.00000 0.07079 0.07112 0.22042 D53 2.35153 0.00730 0.00000 0.03923 0.03933 2.39086 D54 -2.04022 0.01052 0.00000 0.08981 0.08905 -1.95118 D55 0.15331 -0.00171 0.00000 0.04394 0.04429 0.19760 D56 -2.99038 -0.00116 0.00000 0.05482 0.05502 -2.93536 D57 -2.67546 -0.00504 0.00000 0.06087 0.06106 -2.61440 D58 0.46403 -0.00449 0.00000 0.07175 0.07178 0.53581 D59 0.93106 -0.00098 0.00000 -0.11892 -0.11411 0.81694 D60 -1.68048 -0.01314 0.00000 -0.34680 -0.35408 -2.03456 D61 -2.64862 -0.00048 0.00000 0.08941 0.09062 -2.55800 D62 -0.76642 -0.00019 0.00000 0.07224 0.07257 -0.69384 D63 1.10997 0.00355 0.00000 0.13452 0.13515 1.24512 D64 -0.34264 0.01598 0.00000 0.49182 0.49291 0.15027 D65 1.53956 0.01627 0.00000 0.47464 0.47486 2.01443 D66 -2.86724 0.02001 0.00000 0.53692 0.53744 -2.32979 D67 -0.67188 -0.00228 0.00000 0.08782 0.08315 -0.58873 D68 2.15147 0.00768 0.00000 0.23370 0.22972 2.38119 D69 2.45129 0.00526 0.00000 -0.02179 -0.01989 2.43140 D70 0.16660 0.00298 0.00000 -0.02651 -0.02628 0.14032 D71 -1.62949 0.00094 0.00000 -0.07273 -0.07184 -1.70133 D72 -0.29205 -0.00672 0.00000 -0.20086 -0.20122 -0.49327 D73 -2.57674 -0.00899 0.00000 -0.20558 -0.20761 -2.78435 D74 1.91036 -0.01103 0.00000 -0.25180 -0.25317 1.65718 D75 0.25444 -0.00303 0.00000 -0.04013 -0.04027 0.21416 D76 -1.98504 -0.00302 0.00000 -0.00833 -0.00613 -1.99117 D77 2.36941 -0.00298 0.00000 -0.02565 -0.02600 2.34341 D78 2.61938 -0.00261 0.00000 -0.07834 -0.07711 2.54227 D79 0.37989 -0.00260 0.00000 -0.04655 -0.04296 0.33693 D80 -1.54884 -0.00256 0.00000 -0.06386 -0.06283 -1.61167 D81 -1.74866 -0.00092 0.00000 -0.03548 -0.03665 -1.78531 D82 2.29504 -0.00091 0.00000 -0.00369 -0.00250 2.29254 D83 0.36631 -0.00087 0.00000 -0.02100 -0.02237 0.34394 Item Value Threshold Converged? Maximum Force 0.020011 0.000450 NO RMS Force 0.005764 0.000300 NO Maximum Displacement 0.776752 0.001800 NO RMS Displacement 0.081149 0.001200 NO Predicted change in Energy=-2.996944D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.026256 0.575358 1.293282 2 6 0 1.555084 1.244763 -0.053939 3 6 0 1.399168 -1.337103 -0.046139 4 6 0 1.902911 -0.633413 1.320706 5 1 0 0.538778 1.194357 2.063365 6 1 0 0.063116 -0.009546 1.048533 7 1 0 2.884840 -0.056465 1.114990 8 1 0 2.372813 -1.226810 2.118305 9 6 0 2.589269 0.401699 -0.931081 10 6 0 2.629431 -0.960053 -0.834323 11 1 0 0.747609 -2.178181 0.243495 12 1 0 2.197858 2.110359 0.198363 13 1 0 3.002729 0.962872 -1.772414 14 1 0 3.374578 -1.649402 -1.221319 15 6 0 -1.068516 1.274576 -0.469125 16 8 0 -1.827151 0.308036 -1.242616 17 6 0 -1.074150 -0.880227 -1.136319 18 6 0 0.391573 -0.533130 -1.074841 19 6 0 0.343293 1.076478 -0.943592 20 1 0 0.836100 -0.641312 -2.103921 21 1 0 0.401694 1.481620 -1.985855 22 8 0 -1.693073 1.678566 0.496383 23 8 0 -1.718731 -1.895260 -0.927573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.594605 0.000000 3 C 2.364449 2.586582 0.000000 4 C 1.493454 2.353333 1.617776 0.000000 5 H 1.101736 2.349126 3.405667 2.398571 0.000000 6 H 1.153106 2.239353 2.178474 1.961666 1.644847 7 H 1.971122 2.197235 2.279359 1.157313 2.822760 8 H 2.396183 3.390575 2.375913 1.099588 3.037886 9 C 2.724144 1.596770 2.285366 2.571592 3.714771 10 C 3.074794 2.573797 1.508956 2.297536 4.172398 11 H 2.960013 3.529451 1.102646 2.209392 3.837909 12 H 2.219848 1.107281 3.547208 2.979082 2.658916 13 H 3.668120 2.264574 3.292616 3.650358 4.564848 14 H 4.097242 3.612413 2.319661 3.108043 5.188244 15 C 2.825430 2.656416 3.617907 3.958951 3.000557 16 O 3.826770 3.705390 3.814076 4.622802 4.160853 17 C 3.526102 3.549648 2.741264 3.867916 4.140461 18 C 2.690645 2.357307 1.649196 2.834226 3.585277 19 C 2.391895 1.512692 2.783104 3.237773 3.015609 20 H 3.613507 2.876915 2.244023 3.586950 4.563371 21 H 3.458919 2.262455 3.564078 4.202422 4.061711 22 O 3.040866 3.322885 4.353222 4.353832 2.769666 23 O 4.309420 4.619615 3.287819 4.445593 4.856726 6 7 8 9 10 6 H 0.000000 7 H 2.822896 0.000000 8 H 2.821497 1.624352 0.000000 9 C 3.235652 2.117471 3.463762 0.000000 10 C 3.321834 2.163683 2.975739 1.365775 0.000000 11 H 2.412383 3.135114 2.657312 3.380402 2.487324 12 H 3.126325 2.450974 3.854022 2.085274 3.268046 13 H 4.188635 3.064319 4.508791 1.092569 2.171867 14 H 4.336720 2.869779 3.512151 2.215392 1.086376 15 C 2.287542 4.462075 4.979405 3.788761 4.336098 16 O 2.987194 5.281479 5.593857 4.428385 4.651437 17 C 2.612477 4.628237 4.753341 3.886656 3.716730 18 C 2.211501 3.352454 3.821345 2.392580 2.290877 19 C 2.286156 3.461326 4.335816 2.345185 3.063629 20 H 3.306750 3.860151 4.531168 2.353089 2.220249 21 H 3.397899 4.259924 5.297643 2.657868 3.500085 22 O 2.497757 4.934602 5.253881 4.691109 5.236137 23 O 3.261271 5.361538 5.144407 4.882100 4.448574 11 12 13 14 15 11 H 0.000000 12 H 4.527342 0.000000 13 H 4.360696 2.418368 0.000000 14 H 3.053892 4.187597 2.695544 0.000000 15 C 3.965812 3.437044 4.286112 5.371828 0.000000 16 O 3.875460 4.639556 4.902778 5.557878 1.451900 17 C 2.628189 4.629365 4.519134 4.515533 2.255738 18 C 2.137981 3.445540 3.089136 3.188391 2.401364 19 C 3.487901 2.410888 2.787911 4.086104 1.502520 20 H 2.807161 3.837524 2.716171 2.870384 3.157649 21 H 4.299278 2.896951 2.660833 4.384729 2.122464 22 O 4.571146 3.926144 5.264049 6.301346 1.218806 23 O 2.744863 5.714226 5.583445 5.107693 3.268151 16 17 18 19 20 16 O 0.000000 17 C 1.410773 0.000000 18 C 2.378749 1.507515 0.000000 19 C 2.321798 2.423837 1.615672 0.000000 20 H 2.955675 2.154620 1.126194 2.130734 0.000000 21 H 2.626300 2.911726 2.211168 1.119760 2.170136 22 O 2.218208 3.097774 3.421417 2.565702 4.305826 23 O 2.228345 1.220389 2.516042 3.617102 3.079503 21 22 23 21 H 0.000000 22 O 3.253974 0.000000 23 O 4.125467 3.847147 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892508 -1.164091 1.116723 2 6 0 -1.105673 -1.262418 -0.460508 3 6 0 -1.218230 1.111039 0.561468 4 6 0 -1.879259 -0.086391 1.425414 5 1 0 -0.486957 -2.023615 1.674009 6 1 0 0.033728 -0.505786 1.312618 7 1 0 -2.745714 -0.560563 0.822264 8 1 0 -2.539889 0.133027 2.276599 9 6 0 -2.050679 -0.168753 -1.139137 10 6 0 -2.246139 1.043502 -0.541161 11 1 0 -0.716978 1.786500 1.274438 12 1 0 -1.690850 -2.173488 -0.692004 13 1 0 -2.250648 -0.363804 -2.195391 14 1 0 -2.978364 1.810343 -0.777833 15 6 0 1.539173 -1.059702 -0.318228 16 8 0 2.318876 0.152210 -0.495272 17 6 0 1.441471 1.183165 -0.098318 18 6 0 0.030947 0.802745 -0.470210 19 6 0 0.219705 -0.726809 -0.955215 20 1 0 -0.234927 1.295895 -1.447159 21 1 0 0.386692 -0.690365 -2.061854 22 8 0 2.022708 -1.795081 0.524920 23 8 0 1.932297 2.050138 0.606521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3890715 0.8286076 0.6856522 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 475.7262217256 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999502 0.018384 0.004936 -0.025175 Ang= 3.62 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) = 0.835331288264E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0018 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 -0.026228422 -0.025170811 -0.024228998 2 6 0.008470116 -0.017551369 -0.002156816 3 6 -0.002239326 0.032419543 0.005955932 4 6 0.022726029 0.024865668 -0.012796578 5 1 0.029958941 0.011586718 0.010899846 6 1 -0.011978987 0.014055095 0.008950924 7 1 0.011058340 -0.016819740 0.009090227 8 1 -0.032744939 -0.013867131 0.011049637 9 6 0.004578657 0.006881871 0.001928478 10 6 -0.000773875 0.005476906 -0.004448358 11 1 0.022118492 -0.020022336 -0.009650062 12 1 -0.019246043 0.016593984 -0.004439520 13 1 0.013518365 0.003695674 0.008608265 14 1 -0.002327814 -0.000668434 -0.004164893 15 6 -0.011152581 -0.026347318 0.000280100 16 8 0.002085064 -0.000351120 0.015332842 17 6 -0.000536447 0.003675793 0.018587457 18 6 -0.021914942 -0.001287477 -0.005902621 19 6 0.006274927 -0.006612595 -0.000918339 20 1 -0.007570787 -0.014035807 -0.002293542 21 1 0.005668737 0.007686020 0.003507697 22 8 0.007068230 0.017963965 -0.011846471 23 8 0.003188268 -0.002167097 -0.011345207 ------------------------------------------------------------------- Cartesian Forces: Max 0.032744939 RMS 0.013848027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014356272 RMS 0.005299275 Search for a saddle point. Step number 49 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 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00371 0.00682 0.00893 0.01124 0.01425 Eigenvalues --- 0.01610 0.01769 0.02502 0.02555 0.02759 Eigenvalues --- 0.03190 0.03675 0.03794 0.04026 0.04070 Eigenvalues --- 0.04475 0.04631 0.04858 0.04987 0.05106 Eigenvalues --- 0.05508 0.05887 0.06821 0.06986 0.07422 Eigenvalues --- 0.08200 0.08691 0.09126 0.09706 0.10565 Eigenvalues --- 0.11323 0.11777 0.12761 0.14183 0.15304 Eigenvalues --- 0.16736 0.18021 0.22199 0.24468 0.26433 Eigenvalues --- 0.27835 0.29264 0.31096 0.31775 0.32296 Eigenvalues --- 0.34210 0.35075 0.37620 0.37690 0.37974 Eigenvalues --- 0.38432 0.39570 0.39957 0.40461 0.41463 Eigenvalues --- 0.41785 0.41876 0.42839 0.48186 0.61085 Eigenvalues --- 0.76040 1.34057 1.35356 Eigenvectors required to have negative eigenvalues: D66 D65 D64 D60 D68 1 0.35278 0.30872 0.29243 -0.25345 0.19069 D74 D63 D59 D36 D72 1 -0.18559 0.17403 -0.16399 -0.16028 -0.15661 RFO step: Lambda0=5.396034049D-02 Lambda=-3.01384309D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07026772 RMS(Int)= 0.04772858 Iteration 2 RMS(Cart)= 0.02950780 RMS(Int)= 0.01422086 Iteration 3 RMS(Cart)= 0.00915117 RMS(Int)= 0.00298841 Iteration 4 RMS(Cart)= 0.00023074 RMS(Int)= 0.00297712 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00297712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01337 -0.00173 0.00000 0.01777 0.01777 3.03114 R2 2.82222 0.00425 0.00000 -0.01136 -0.01175 2.81047 R3 2.08198 0.00087 0.00000 -0.00361 -0.00361 2.07837 R4 2.17905 0.00098 0.00000 0.00086 0.00086 2.17991 R5 3.01746 0.00054 0.00000 0.01128 0.01224 3.02970 R6 2.09246 0.00079 0.00000 -0.00036 -0.00036 2.09210 R7 2.85857 0.00205 0.00000 -0.03150 -0.03311 2.82546 R8 3.05715 -0.00263 0.00000 -0.00098 -0.00081 3.05635 R9 2.85151 0.00699 0.00000 0.00941 0.01032 2.86183 R10 2.08370 -0.00033 0.00000 -0.00040 -0.00040 2.08330 R11 3.11653 -0.00041 0.00000 -0.01557 -0.01541 3.10112 R12 2.18700 -0.00062 0.00000 -0.00029 -0.00029 2.18672 R13 2.07792 0.00151 0.00000 0.00159 0.00159 2.07951 R14 2.58094 0.00321 0.00000 0.01003 0.01206 2.59300 R15 2.06466 0.00039 0.00000 -0.00065 -0.00065 2.06401 R16 2.05295 0.00031 0.00000 0.00052 0.00052 2.05347 R17 2.74369 -0.00451 0.00000 0.07834 0.07705 2.82074 R18 2.83935 -0.00009 0.00000 0.00892 0.00736 2.84671 R19 2.30321 -0.00705 0.00000 -0.00475 -0.00475 2.29846 R20 2.66597 0.00075 0.00000 0.01829 0.01851 2.68448 R21 2.84879 -0.00404 0.00000 0.01009 0.01199 2.86078 R22 2.30620 -0.00182 0.00000 -0.00315 -0.00315 2.30305 R23 3.05318 -0.00175 0.00000 0.00275 0.00143 3.05460 R24 2.12820 0.00046 0.00000 0.00964 0.00964 2.13784 R25 2.11604 -0.00019 0.00000 0.00570 0.00570 2.12174 A1 1.73211 0.00304 0.00000 0.05803 0.05762 1.78974 A2 2.09603 -0.00108 0.00000 -0.03070 -0.03043 2.06560 A3 1.88664 0.00040 0.00000 -0.03885 -0.03859 1.84804 A4 2.34848 -0.00517 0.00000 -0.02353 -0.02290 2.32558 A5 1.65453 0.00534 0.00000 -0.02732 -0.02669 1.62785 A6 1.63462 0.00037 0.00000 0.04436 0.04392 1.67853 A7 2.04570 0.00168 0.00000 -0.03761 -0.03829 2.00741 A8 1.90516 0.00301 0.00000 -0.01247 -0.01271 1.89245 A9 1.75638 -0.00480 0.00000 0.02058 0.02023 1.77660 A10 1.73345 -0.00068 0.00000 0.01043 0.01113 1.74458 A11 1.70826 0.00380 0.00000 0.00724 0.00634 1.71461 A12 2.32678 -0.00210 0.00000 0.00130 0.00227 2.32904 A13 1.64964 0.00095 0.00000 -0.02400 -0.02465 1.62498 A14 1.86906 0.00100 0.00000 -0.01982 -0.01891 1.85014 A15 2.10041 0.00267 0.00000 0.01260 0.01262 2.11303 A16 2.51422 -0.00564 0.00000 0.02902 0.02939 2.54361 A17 1.62131 0.00398 0.00000 0.02051 0.01988 1.64120 A18 1.74637 -0.00172 0.00000 -0.00582 -0.00646 1.73992 A19 1.72517 -0.00190 0.00000 0.01011 0.00889 1.73406 A20 2.34753 -0.00168 0.00000 0.04370 0.04431 2.39184 A21 1.90801 0.00468 0.00000 -0.00846 -0.00813 1.89988 A22 2.10736 0.00138 0.00000 -0.05200 -0.05133 2.05602 A23 1.60619 -0.00330 0.00000 0.01017 0.00909 1.61528 A24 2.10198 -0.00324 0.00000 -0.00028 -0.00187 2.10011 A25 1.97895 0.00239 0.00000 0.00951 0.00927 1.98823 A26 2.15981 0.00114 0.00000 0.00923 0.00900 2.16881 A27 1.83607 0.00128 0.00000 0.00455 0.00361 1.83968 A28 2.19782 -0.00078 0.00000 -0.00178 -0.00240 2.19542 A29 2.24927 -0.00051 0.00000 -0.00222 -0.00278 2.24648 A30 1.80798 0.00317 0.00000 -0.08706 -0.10375 1.70423 A31 1.95512 0.00453 0.00000 -0.05017 -0.04906 1.90606 A32 2.45807 -0.00707 0.00000 0.05409 0.04186 2.49992 A33 1.81489 0.00281 0.00000 -0.07426 -0.08659 1.72831 A34 1.90508 -0.00315 0.00000 -0.04577 -0.05856 1.84653 A35 2.01697 0.00381 0.00000 0.02261 0.02692 2.04389 A36 2.34348 -0.00034 0.00000 0.00501 0.00841 2.35189 A37 2.10275 -0.00351 0.00000 0.04989 0.05478 2.15753 A38 2.04120 -0.00336 0.00000 0.00615 0.00496 2.04616 A39 1.85666 0.00161 0.00000 0.01351 0.01229 1.86895 A40 1.77587 0.00504 0.00000 -0.00156 -0.00787 1.76800 A41 1.90116 -0.00021 0.00000 -0.03095 -0.03230 1.86887 A42 1.75354 0.00121 0.00000 -0.06026 -0.05900 1.69454 A43 2.15596 -0.00029 0.00000 0.04278 0.04459 2.20055 A44 1.70588 0.00385 0.00000 0.01123 0.01268 1.71856 A45 2.05487 -0.00171 0.00000 0.02789 0.02691 2.08178 A46 1.75695 -0.00261 0.00000 -0.03197 -0.03721 1.71974 A47 1.87049 0.00064 0.00000 -0.02732 -0.02916 1.84133 A48 1.85801 0.00055 0.00000 -0.04897 -0.04879 1.80922 A49 3.63318 0.00278 0.00000 0.00165 0.00076 3.63394 A50 1.72385 0.00484 0.00000 0.00057 0.00038 1.72423 D1 0.12561 -0.00434 0.00000 -0.06540 -0.06533 0.06029 D2 -1.82567 -0.00653 0.00000 -0.04815 -0.04949 -1.87516 D3 1.95250 -0.00211 0.00000 -0.05733 -0.05945 1.89305 D4 2.85419 -0.01143 0.00000 -0.06203 -0.06109 2.79310 D5 0.90290 -0.01363 0.00000 -0.04478 -0.04525 0.85765 D6 -1.60210 -0.00921 0.00000 -0.05396 -0.05522 -1.65732 D7 -1.58799 -0.01123 0.00000 -0.04839 -0.04689 -1.63488 D8 2.74390 -0.01343 0.00000 -0.03114 -0.03105 2.71285 D9 0.23889 -0.00900 0.00000 -0.04031 -0.04102 0.19788 D10 -1.08815 0.00245 0.00000 0.05893 0.05966 -1.02849 D11 2.55192 0.00697 0.00000 0.07477 0.07561 2.62753 D12 2.56251 0.00900 0.00000 0.05164 0.05152 2.61403 D13 -0.08060 0.01352 0.00000 0.06747 0.06746 -0.01313 D14 0.81838 0.00439 0.00000 0.02211 0.02188 0.84026 D15 -1.82473 0.00890 0.00000 0.03795 0.03783 -1.78690 D16 0.41959 0.00378 0.00000 -0.00520 -0.00580 0.41379 D17 -3.01957 0.00503 0.00000 0.05935 0.05874 -2.96083 D18 2.46648 0.00773 0.00000 -0.03030 -0.03061 2.43587 D19 -0.97268 0.00898 0.00000 0.03425 0.03394 -0.93874 D20 -1.43560 0.00666 0.00000 -0.02222 -0.02132 -1.45692 D21 1.40842 0.00791 0.00000 0.04233 0.04323 1.45165 D22 0.70316 -0.00017 0.00000 -0.00965 -0.01289 0.69027 D23 -1.18715 0.00035 0.00000 0.00657 0.00811 -1.17904 D24 3.11976 -0.00209 0.00000 0.04735 0.04833 -3.11509 D25 2.79253 0.00144 0.00000 -0.04158 -0.04588 2.74665 D26 0.90222 0.00196 0.00000 -0.02536 -0.02488 0.87734 D27 -1.07406 -0.00048 0.00000 0.01541 0.01534 -1.05871 D28 -1.55683 0.00342 0.00000 -0.01797 -0.02150 -1.57833 D29 2.83604 0.00394 0.00000 -0.00175 -0.00050 2.83554 D30 0.85977 0.00150 0.00000 0.03903 0.03972 0.89949 D31 1.83227 -0.00382 0.00000 -0.03280 -0.03375 1.79852 D32 0.10842 -0.00866 0.00000 -0.03337 -0.03413 0.07430 D33 -1.71727 -0.00848 0.00000 -0.01344 -0.01457 -1.73185 D34 -1.81696 -0.00952 0.00000 -0.02878 -0.02810 -1.84506 D35 2.74238 -0.01436 0.00000 -0.02935 -0.02848 2.71390 D36 0.91668 -0.01417 0.00000 -0.00942 -0.00892 0.90776 D37 0.15634 -0.00942 0.00000 -0.04418 -0.04379 0.11255 D38 -1.56751 -0.01426 0.00000 -0.04475 -0.04417 -1.61167 D39 2.88998 -0.01407 0.00000 -0.02483 -0.02461 2.86537 D40 -1.15869 -0.00097 0.00000 -0.07122 -0.07043 -1.22913 D41 1.97461 -0.00151 0.00000 -0.00570 -0.00551 1.96910 D42 2.89624 0.00182 0.00000 -0.02084 -0.01963 2.87661 D43 -0.25365 0.00128 0.00000 0.04468 0.04530 -0.20835 D44 0.94894 0.00231 0.00000 -0.05855 -0.05817 0.89077 D45 -2.20095 0.00177 0.00000 0.00697 0.00675 -2.19420 D46 -1.81677 0.00658 0.00000 -0.06028 -0.05852 -1.87530 D47 0.35366 0.00724 0.00000 -0.00536 -0.00610 0.34756 D48 2.29481 0.00807 0.00000 -0.06762 -0.06818 2.22663 D49 2.77434 0.00277 0.00000 -0.04608 -0.04332 2.73102 D50 -1.33840 0.00343 0.00000 0.00885 0.00910 -1.32930 D51 0.60274 0.00426 0.00000 -0.05341 -0.05298 0.54976 D52 0.22042 0.00788 0.00000 -0.08336 -0.08106 0.13936 D53 2.39086 0.00853 0.00000 -0.02844 -0.02864 2.36222 D54 -1.95118 0.00937 0.00000 -0.09070 -0.09072 -2.04190 D55 0.19760 -0.00292 0.00000 0.06664 0.06628 0.26388 D56 -2.93536 -0.00236 0.00000 -0.00152 -0.00122 -2.93658 D57 -2.61440 -0.00440 0.00000 -0.00466 -0.00502 -2.61942 D58 0.53581 -0.00384 0.00000 -0.07281 -0.07252 0.46329 D59 0.81694 -0.00419 0.00000 0.25537 0.25488 1.07182 D60 -2.03456 -0.00389 0.00000 0.42681 0.40956 -1.62500 D61 -2.55800 0.00287 0.00000 -0.18769 -0.18190 -2.73990 D62 -0.69384 0.00566 0.00000 -0.18048 -0.17731 -0.87116 D63 1.24512 0.00541 0.00000 -0.25577 -0.25184 0.99328 D64 0.15027 0.00726 0.00000 -0.49352 -0.49473 -0.34446 D65 2.01443 0.01005 0.00000 -0.48630 -0.49015 1.52428 D66 -2.32979 0.00980 0.00000 -0.56159 -0.56467 -2.89447 D67 -0.58873 0.00361 0.00000 -0.22245 -0.22096 -0.80969 D68 2.38119 0.00506 0.00000 -0.30930 -0.30764 2.07355 D69 2.43140 -0.00330 0.00000 0.15234 0.15250 2.58390 D70 0.14032 -0.00067 0.00000 0.10562 0.10676 0.24708 D71 -1.70133 -0.00401 0.00000 0.18230 0.18334 -1.51799 D72 -0.49327 -0.00561 0.00000 0.26143 0.26157 -0.23170 D73 -2.78435 -0.00298 0.00000 0.21471 0.21583 -2.56852 D74 1.65718 -0.00633 0.00000 0.29138 0.29241 1.94960 D75 0.21416 -0.00065 0.00000 0.02879 0.02876 0.24292 D76 -1.99117 -0.00082 0.00000 -0.01061 -0.01111 -2.00228 D77 2.34341 -0.00067 0.00000 0.04740 0.04668 2.39010 D78 2.54227 -0.00347 0.00000 0.09991 0.10131 2.64357 D79 0.33693 -0.00364 0.00000 0.06051 0.06144 0.39837 D80 -1.61167 -0.00349 0.00000 0.11852 0.11923 -1.49244 D81 -1.78531 -0.00191 0.00000 0.04863 0.04924 -1.73607 D82 2.29254 -0.00208 0.00000 0.00923 0.00938 2.30191 D83 0.34394 -0.00192 0.00000 0.06724 0.06717 0.41111 Item Value Threshold Converged? Maximum Force 0.014356 0.000450 NO RMS Force 0.005299 0.000300 NO Maximum Displacement 0.794932 0.001800 NO RMS Displacement 0.095130 0.001200 NO Predicted change in Energy= 2.989420D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105383 0.614420 1.309073 2 6 0 1.555230 1.280678 -0.078942 3 6 0 1.377363 -1.324709 -0.023389 4 6 0 1.907510 -0.637546 1.341371 5 1 0 0.696310 1.267699 2.093612 6 1 0 0.120777 0.055991 1.086791 7 1 0 2.919818 -0.118377 1.129910 8 1 0 2.347672 -1.292451 2.108375 9 6 0 2.572632 0.403272 -0.953842 10 6 0 2.629838 -0.958074 -0.791725 11 1 0 0.706188 -2.141781 0.288502 12 1 0 2.198351 2.153771 0.144120 13 1 0 3.005451 0.940430 -1.800652 14 1 0 3.369436 -1.657341 -1.172292 15 6 0 -1.093137 1.242166 -0.456429 16 8 0 -1.731881 0.390414 -1.502655 17 6 0 -1.093765 -0.843512 -1.205592 18 6 0 0.376004 -0.518947 -1.043705 19 6 0 0.332689 1.092064 -0.918791 20 1 0 0.842162 -0.566676 -2.073389 21 1 0 0.340408 1.441069 -1.985918 22 8 0 -1.799990 1.257906 0.533254 23 8 0 -1.808972 -1.772684 -0.873319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.604010 0.000000 3 C 2.368469 2.612042 0.000000 4 C 1.487236 2.412670 1.617349 0.000000 5 H 1.099826 2.336216 3.415568 2.379670 0.000000 6 H 1.153560 2.217307 2.172059 1.933448 1.677249 7 H 1.965010 2.297994 2.272554 1.157160 2.791758 8 H 2.412120 3.468907 2.342426 1.100427 3.046569 9 C 2.705215 1.603246 2.297897 2.606471 3.681684 10 C 3.034807 2.583574 1.514416 2.274774 4.125260 11 H 2.966069 3.545294 1.102433 2.194181 3.857859 12 H 2.218400 1.107092 3.577975 3.051139 2.615678 13 H 3.658815 2.276663 3.307595 3.683448 4.539222 14 H 4.055121 3.621976 2.323570 3.081511 5.134938 15 C 2.888694 2.675412 3.588836 3.971056 3.115363 16 O 4.000757 3.691156 3.846722 4.731845 4.427062 17 C 3.644908 3.577527 2.781300 3.941713 4.306545 18 C 2.711471 2.357964 1.641041 2.836929 3.624563 19 C 2.405946 1.495169 2.780985 3.252683 3.039349 20 H 3.592398 2.810517 2.250235 3.577789 4.555228 21 H 3.482169 2.266733 3.546312 4.224607 4.098694 22 O 3.075250 3.410690 4.132230 4.241621 2.943863 23 O 4.353684 4.612148 3.328031 4.472765 4.931840 6 7 8 9 10 6 H 0.000000 7 H 2.804798 0.000000 8 H 2.796604 1.631930 0.000000 9 C 3.208797 2.175931 3.507600 0.000000 10 C 3.294319 2.117041 2.932918 1.372158 0.000000 11 H 2.410430 3.114850 2.593795 3.391802 2.503693 12 H 3.099294 2.579720 3.969515 2.099966 3.278044 13 H 4.176231 3.117146 4.549607 1.092226 2.182507 14 H 4.311931 2.805477 3.455420 2.220077 1.086651 15 C 2.293933 4.524528 4.984143 3.793287 4.337514 16 O 3.201470 5.369131 5.702134 4.339377 4.620436 17 C 2.745767 4.699919 4.798689 3.880762 3.748284 18 C 2.221420 3.369874 3.797551 2.384060 2.309999 19 C 2.267314 3.515050 4.348541 2.343717 3.081575 20 H 3.300735 3.844314 4.503384 2.277874 2.234198 21 H 3.377606 4.335160 5.316436 2.669275 3.524695 22 O 2.332456 4.952448 5.117463 4.696986 5.127330 23 O 3.303031 5.395471 5.137978 4.892823 4.513677 11 12 13 14 15 11 H 0.000000 12 H 4.549633 0.000000 13 H 4.376207 2.430174 0.000000 14 H 3.075953 4.198685 2.697356 0.000000 15 C 3.904304 3.467791 4.323934 5.369745 0.000000 16 O 3.945178 4.611726 4.778455 5.506893 1.492670 17 C 2.675379 4.652253 4.510002 4.536914 2.216145 18 C 2.125414 3.446056 3.101087 3.205169 2.367443 19 C 3.472003 2.395349 2.818568 4.104305 1.506416 20 H 2.842177 3.762636 2.650579 2.896314 3.103523 21 H 4.259530 2.914954 2.717980 4.408757 2.105695 22 O 4.230686 4.115912 5.351651 6.174991 1.216290 23 O 2.795012 5.701830 5.603534 5.188313 3.126586 16 17 18 19 20 16 O 0.000000 17 C 1.420567 0.000000 18 C 2.341100 1.513859 0.000000 19 C 2.257356 2.421462 1.616427 0.000000 20 H 2.804898 2.139515 1.131297 2.084245 0.000000 21 H 2.373142 2.808037 2.175017 1.122776 2.071340 22 O 2.214071 2.817498 3.221638 2.585393 4.135778 23 O 2.254107 1.218723 2.524877 3.577088 3.150101 21 22 23 21 H 0.000000 22 O 3.310752 0.000000 23 O 4.023173 3.341108 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 -1.048348 -1.211199 1.048649 2 6 0 -1.159897 -1.227221 -0.551398 3 6 0 -1.165068 1.113105 0.608608 4 6 0 -1.918801 -0.064449 1.421671 5 1 0 -0.767915 -2.142574 1.561984 6 1 0 -0.077056 -0.638302 1.291719 7 1 0 -2.830628 -0.420521 0.804579 8 1 0 -2.548210 0.224051 2.276979 9 6 0 -2.030274 -0.037753 -1.182278 10 6 0 -2.206926 1.133891 -0.490280 11 1 0 -0.626154 1.707621 1.364571 12 1 0 -1.777632 -2.095895 -0.850497 13 1 0 -2.244593 -0.161951 -2.246045 14 1 0 -2.896031 1.948195 -0.697289 15 6 0 1.501487 -1.108288 -0.304979 16 8 0 2.285303 0.083423 -0.744892 17 6 0 1.521829 1.099147 -0.109736 18 6 0 0.074098 0.777334 -0.413517 19 6 0 0.194309 -0.740238 -0.956988 20 1 0 -0.172835 1.261775 -1.405573 21 1 0 0.428271 -0.613510 -2.047780 22 8 0 1.989634 -1.553654 0.716158 23 8 0 2.092354 1.785873 0.719838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4582317 0.8012210 0.7030562 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 476.5978718424 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 -0.009384 0.003265 0.018911 Ang= -2.45 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) = 0.118426805139 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0025 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 -0.037484166 -0.018792104 -0.026602725 2 6 0.025908839 -0.030407320 0.010740046 3 6 -0.001569917 0.035629875 0.004610260 4 6 0.030871225 0.024791030 -0.020223473 5 1 0.028061901 0.008733481 0.009407766 6 1 -0.012893895 0.016596640 0.013024265 7 1 0.009513276 -0.014746487 0.007995002 8 1 -0.033461870 -0.008267611 0.013349117 9 6 0.008961243 0.002690329 0.010792002 10 6 -0.010378877 0.011050380 -0.015270471 11 1 0.022210923 -0.022645617 -0.010632883 12 1 -0.018705934 0.015613160 -0.005146075 13 1 0.012229513 0.003078108 0.008539380 14 1 -0.001749746 -0.000254036 -0.002663811 15 6 -0.009007547 -0.039267876 -0.016866190 16 8 -0.011432797 -0.007582381 0.020141528 17 6 0.000537175 0.011460726 0.021382516 18 6 -0.013691899 -0.009573662 -0.010659868 19 6 -0.000071081 0.000932084 0.002916360 20 1 -0.006593352 -0.018761658 -0.002254309 21 1 0.008810952 0.013222120 0.003936980 22 8 0.006120553 0.032273524 -0.001469968 23 8 0.003815483 -0.005772705 -0.015045447 ------------------------------------------------------------------- Cartesian Forces: Max 0.039267876 RMS 0.016556292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014835609 RMS 0.006000008 Search for a saddle point. Step number 50 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 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00484 0.00789 0.00876 0.01153 0.01427 Eigenvalues --- 0.01595 0.01767 0.02488 0.02644 0.02774 Eigenvalues --- 0.03181 0.03674 0.03807 0.04020 0.04112 Eigenvalues --- 0.04496 0.04626 0.04811 0.04943 0.05042 Eigenvalues --- 0.05601 0.05938 0.06779 0.07045 0.07452 Eigenvalues --- 0.08163 0.08735 0.09189 0.09948 0.10479 Eigenvalues --- 0.11156 0.11767 0.11987 0.13867 0.15266 Eigenvalues --- 0.15565 0.17737 0.21748 0.24400 0.26386 Eigenvalues --- 0.27073 0.29029 0.30035 0.31575 0.32295 Eigenvalues --- 0.34000 0.35065 0.37153 0.37681 0.37970 Eigenvalues --- 0.38206 0.39163 0.39791 0.40322 0.40808 Eigenvalues --- 0.41619 0.41784 0.42828 0.48168 0.60989 Eigenvalues --- 0.76063 1.33953 1.35356 Eigenvectors required to have negative eigenvalues: D13 D36 D5 D39 D64 1 -0.26028 0.23514 0.23006 0.18128 0.17952 D4 D33 D35 D15 D66 1 0.17534 0.17104 0.17014 -0.16983 0.16789 RFO step: Lambda0=3.619998185D-02 Lambda=-5.69976027D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.07297338 RMS(Int)= 0.04267310 Iteration 2 RMS(Cart)= 0.02602871 RMS(Int)= 0.00775423 Iteration 3 RMS(Cart)= 0.00515682 RMS(Int)= 0.00266363 Iteration 4 RMS(Cart)= 0.00014035 RMS(Int)= 0.00266083 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00266083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03114 -0.00802 0.00000 0.00148 0.00164 3.03278 R2 2.81047 0.00537 0.00000 0.01020 0.00996 2.82042 R3 2.07837 0.00146 0.00000 0.00325 0.00325 2.08162 R4 2.17991 0.00046 0.00000 0.00825 0.00825 2.18816 R5 3.02970 -0.00228 0.00000 0.01649 0.01628 3.04598 R6 2.09210 0.00041 0.00000 0.00065 0.00065 2.09275 R7 2.82546 0.01050 0.00000 0.01108 0.01070 2.83616 R8 3.05635 -0.00052 0.00000 -0.00396 -0.00381 3.05254 R9 2.86183 0.00384 0.00000 0.00372 0.00465 2.86648 R10 2.08330 0.00025 0.00000 -0.00074 -0.00074 2.08256 R11 3.10112 -0.00552 0.00000 0.04788 0.04747 3.14858 R12 2.18672 0.00025 0.00000 0.00834 0.00834 2.19505 R13 2.07951 0.00084 0.00000 -0.00049 -0.00049 2.07902 R14 2.59300 -0.00568 0.00000 0.00413 0.00510 2.59811 R15 2.06401 -0.00026 0.00000 -0.00127 -0.00127 2.06274 R16 2.05347 -0.00009 0.00000 -0.00114 -0.00114 2.05233 R17 2.82074 0.00030 0.00000 -0.07587 -0.07649 2.74424 R18 2.84671 0.00313 0.00000 0.00645 0.00553 2.85225 R19 2.29846 -0.00434 0.00000 0.00089 0.00089 2.29935 R20 2.68448 0.00222 0.00000 -0.01325 -0.01482 2.66966 R21 2.86078 -0.00114 0.00000 -0.02030 -0.01935 2.84143 R22 2.30305 -0.00194 0.00000 0.00110 0.00110 2.30416 R23 3.05460 0.00245 0.00000 -0.01337 -0.01227 3.04233 R24 2.13784 0.00013 0.00000 -0.00943 -0.00943 2.12841 R25 2.12174 0.00043 0.00000 -0.00607 -0.00607 2.11567 A1 1.78974 -0.00515 0.00000 -0.01532 -0.01527 1.77446 A2 2.06560 0.00304 0.00000 0.01332 0.01188 2.07748 A3 1.84804 0.00467 0.00000 0.01351 0.01361 1.86165 A4 2.32558 -0.00293 0.00000 0.03250 0.03168 2.35726 A5 1.62785 0.00988 0.00000 0.00504 0.00532 1.63317 A6 1.67853 -0.00341 0.00000 -0.06829 -0.06757 1.61096 A7 2.00741 0.00682 0.00000 0.02286 0.02258 2.02999 A8 1.89245 0.00253 0.00000 0.00036 0.00020 1.89265 A9 1.77660 -0.00670 0.00000 -0.02131 -0.02138 1.75522 A10 1.74458 -0.00107 0.00000 -0.03459 -0.03363 1.71094 A11 1.71461 0.00249 0.00000 0.00415 0.00402 1.71862 A12 2.32904 -0.00137 0.00000 0.03511 0.03529 2.36434 A13 1.62498 0.00109 0.00000 0.00183 0.00117 1.62615 A14 1.85014 0.00297 0.00000 0.01440 0.01444 1.86458 A15 2.11303 0.00084 0.00000 0.02372 0.02419 2.13721 A16 2.54361 -0.00658 0.00000 0.00716 0.00701 2.55062 A17 1.64120 0.00315 0.00000 0.01148 0.01127 1.65246 A18 1.73992 -0.00142 0.00000 -0.04713 -0.04694 1.69297 A19 1.73406 0.00126 0.00000 -0.02857 -0.02930 1.70476 A20 2.39184 -0.00801 0.00000 0.02797 0.02656 2.41841 A21 1.89988 0.00304 0.00000 0.01507 0.01560 1.91548 A22 2.05602 0.00405 0.00000 0.03900 0.03746 2.09348 A23 1.61528 -0.00157 0.00000 -0.06962 -0.06895 1.54632 A24 2.10011 -0.00149 0.00000 -0.01592 -0.01715 2.08295 A25 1.98823 0.00148 0.00000 0.00343 0.00353 1.99175 A26 2.16881 -0.00002 0.00000 0.00449 0.00486 2.17367 A27 1.83968 0.00227 0.00000 -0.01789 -0.01781 1.82187 A28 2.19542 -0.00106 0.00000 0.00896 0.00860 2.20402 A29 2.24648 -0.00091 0.00000 0.01102 0.01063 2.25711 A30 1.70423 0.00470 0.00000 0.09972 0.08805 1.79228 A31 1.90606 0.00096 0.00000 0.07667 0.07576 1.98182 A32 2.49992 -0.00426 0.00000 -0.04430 -0.05537 2.44455 A33 1.72831 0.00454 0.00000 0.08483 0.07674 1.80505 A34 1.84653 0.00032 0.00000 0.04612 0.03417 1.88070 A35 2.04389 0.00089 0.00000 -0.00801 -0.00632 2.03757 A36 2.35189 -0.00074 0.00000 -0.00082 0.00098 2.35287 A37 2.15753 -0.00155 0.00000 -0.06092 -0.05801 2.09952 A38 2.04616 -0.00422 0.00000 -0.02903 -0.02966 2.01650 A39 1.86895 -0.00067 0.00000 -0.00733 -0.00744 1.86151 A40 1.76800 0.00395 0.00000 0.03440 0.02907 1.79707 A41 1.86887 0.00086 0.00000 0.03654 0.03458 1.90345 A42 1.69454 0.00296 0.00000 0.05933 0.05978 1.75432 A43 2.20055 -0.00016 0.00000 -0.03389 -0.03366 2.16689 A44 1.71856 0.00185 0.00000 -0.00123 -0.00112 1.71744 A45 2.08178 -0.00197 0.00000 0.01361 0.01264 2.09441 A46 1.71974 0.00003 0.00000 0.00597 0.00306 1.72279 A47 1.84133 0.00072 0.00000 -0.00591 -0.00544 1.83589 A48 1.80922 0.00040 0.00000 0.04274 0.04350 1.85272 A49 3.63394 0.00430 0.00000 -0.01350 -0.01370 3.62025 A50 1.72423 0.00536 0.00000 -0.01611 -0.01587 1.70835 D1 0.06029 -0.00025 0.00000 0.04516 0.04569 0.10597 D2 -1.87516 -0.00417 0.00000 0.07512 0.07495 -1.80022 D3 1.89305 0.00134 0.00000 0.04627 0.04610 1.93915 D4 2.79310 -0.01065 0.00000 0.10986 0.11010 2.90320 D5 0.85765 -0.01457 0.00000 0.13982 0.13936 0.99701 D6 -1.65732 -0.00906 0.00000 0.11097 0.11052 -1.54681 D7 -1.63488 -0.01043 0.00000 0.04106 0.04145 -1.59344 D8 2.71285 -0.01434 0.00000 0.07102 0.07071 2.78356 D9 0.19788 -0.00884 0.00000 0.04217 0.04186 0.23974 D10 -1.02849 -0.00153 0.00000 -0.02027 -0.02008 -1.04857 D11 2.62753 0.00242 0.00000 -0.11635 -0.11637 2.51116 D12 2.61403 0.00921 0.00000 -0.08925 -0.08988 2.52415 D13 -0.01313 0.01316 0.00000 -0.18533 -0.18617 -0.19930 D14 0.84026 0.00510 0.00000 -0.00702 -0.00674 0.83352 D15 -1.78690 0.00905 0.00000 -0.10310 -0.10303 -1.88993 D16 0.41379 0.00407 0.00000 -0.05792 -0.05799 0.35580 D17 -2.96083 0.00398 0.00000 -0.09228 -0.09259 -3.05342 D18 2.43587 0.00928 0.00000 -0.06874 -0.06907 2.36681 D19 -0.93874 0.00919 0.00000 -0.10310 -0.10366 -1.04241 D20 -1.45692 0.00838 0.00000 -0.04255 -0.04235 -1.49927 D21 1.45165 0.00829 0.00000 -0.07692 -0.07694 1.37470 D22 0.69027 -0.00283 0.00000 -0.03889 -0.04131 0.64896 D23 -1.17904 -0.00430 0.00000 -0.03274 -0.03196 -1.21101 D24 -3.11509 -0.00526 0.00000 -0.08856 -0.08918 3.07891 D25 2.74665 0.00332 0.00000 -0.01925 -0.02211 2.72454 D26 0.87734 0.00185 0.00000 -0.01310 -0.01276 0.86458 D27 -1.05871 0.00089 0.00000 -0.06892 -0.06998 -1.12869 D28 -1.57833 0.00368 0.00000 -0.04690 -0.04902 -1.62736 D29 2.83554 0.00221 0.00000 -0.04075 -0.03968 2.79586 D30 0.89949 0.00125 0.00000 -0.09657 -0.09689 0.80260 D31 1.79852 -0.00219 0.00000 0.03617 0.03622 1.83474 D32 0.07430 -0.00755 0.00000 0.05228 0.05209 0.12639 D33 -1.73185 -0.00946 0.00000 0.10969 0.10967 -1.62218 D34 -1.84506 -0.00757 0.00000 0.05532 0.05535 -1.78971 D35 2.71390 -0.01293 0.00000 0.07143 0.07122 2.78512 D36 0.90776 -0.01484 0.00000 0.12884 0.12880 1.03655 D37 0.11255 -0.00667 0.00000 0.01861 0.01895 0.13150 D38 -1.61167 -0.01203 0.00000 0.03472 0.03482 -1.57685 D39 2.86537 -0.01393 0.00000 0.09213 0.09240 2.95776 D40 -1.22913 0.00641 0.00000 -0.04015 -0.04049 -1.26961 D41 1.96910 0.00125 0.00000 -0.07725 -0.07781 1.89129 D42 2.87661 0.00537 0.00000 -0.08124 -0.08125 2.79537 D43 -0.20835 0.00022 0.00000 -0.11834 -0.11857 -0.32692 D44 0.89077 0.00771 0.00000 -0.01479 -0.01466 0.87610 D45 -2.19420 0.00256 0.00000 -0.05189 -0.05199 -2.24618 D46 -1.87530 0.00726 0.00000 0.02472 0.02527 -1.85003 D47 0.34756 0.00685 0.00000 -0.02403 -0.02386 0.32371 D48 2.22663 0.00799 0.00000 0.02987 0.02978 2.25641 D49 2.73102 0.00393 0.00000 0.01231 0.01323 2.74425 D50 -1.32930 0.00352 0.00000 -0.03643 -0.03590 -1.36520 D51 0.54976 0.00467 0.00000 0.01747 0.01774 0.56750 D52 0.13936 0.01034 0.00000 0.01889 0.01908 0.15844 D53 2.36222 0.00993 0.00000 -0.02986 -0.03005 2.33218 D54 -2.04190 0.01108 0.00000 0.02404 0.02359 -2.01831 D55 0.26388 -0.00592 0.00000 0.04282 0.04186 0.30574 D56 -2.93658 -0.00056 0.00000 0.08126 0.08062 -2.85597 D57 -2.61942 -0.00599 0.00000 0.08148 0.08095 -2.53848 D58 0.46329 -0.00063 0.00000 0.11991 0.11970 0.58300 D59 1.07182 -0.00900 0.00000 -0.19266 -0.19127 0.88055 D60 -1.62500 -0.00880 0.00000 -0.31560 -0.33657 -1.96157 D61 -2.73990 0.00652 0.00000 0.12311 0.12673 -2.61317 D62 -0.87116 0.00888 0.00000 0.11344 0.11523 -0.75592 D63 0.99328 0.00949 0.00000 0.15954 0.16131 1.15459 D64 -0.34446 0.01173 0.00000 0.44109 0.43802 0.09356 D65 1.52428 0.01408 0.00000 0.43142 0.42653 1.95081 D66 -2.89447 0.01469 0.00000 0.47752 0.47261 -2.42186 D67 -0.80969 0.00697 0.00000 0.20299 0.20010 -0.60959 D68 2.07355 0.00828 0.00000 0.31772 0.31703 2.39059 D69 2.58390 -0.00541 0.00000 -0.19165 -0.19019 2.39371 D70 0.24708 -0.00201 0.00000 -0.13028 -0.12757 0.11951 D71 -1.51799 -0.00682 0.00000 -0.21607 -0.21466 -1.73265 D72 -0.23170 -0.00748 0.00000 -0.33731 -0.33782 -0.56952 D73 -2.56852 -0.00408 0.00000 -0.27595 -0.27520 -2.84372 D74 1.94960 -0.00889 0.00000 -0.36174 -0.36229 1.58730 D75 0.24292 -0.00225 0.00000 0.03097 0.03009 0.27301 D76 -2.00228 -0.00266 0.00000 0.06535 0.06505 -1.93723 D77 2.39010 -0.00353 0.00000 0.05957 0.05900 2.44910 D78 2.64357 -0.00420 0.00000 -0.04641 -0.04700 2.59657 D79 0.39837 -0.00462 0.00000 -0.01204 -0.01204 0.38633 D80 -1.49244 -0.00548 0.00000 -0.01782 -0.01810 -1.51053 D81 -1.73607 -0.00176 0.00000 0.01356 0.01389 -1.72218 D82 2.30191 -0.00217 0.00000 0.04793 0.04885 2.35076 D83 0.41111 -0.00304 0.00000 0.04215 0.04279 0.45390 Item Value Threshold Converged? Maximum Force 0.014836 0.000450 NO RMS Force 0.006000 0.000300 NO Maximum Displacement 0.542788 0.001800 NO RMS Displacement 0.084938 0.001200 NO Predicted change in Energy=-1.216039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064604 0.601302 1.290865 2 6 0 1.561285 1.263515 -0.084061 3 6 0 1.374428 -1.308889 -0.026745 4 6 0 1.895490 -0.637272 1.346839 5 1 0 0.556773 1.233907 2.036064 6 1 0 0.090599 0.023920 1.048521 7 1 0 2.900955 -0.087152 1.158017 8 1 0 2.405980 -1.254630 2.100919 9 6 0 2.582428 0.387006 -0.971245 10 6 0 2.650587 -0.971964 -0.774288 11 1 0 0.660769 -2.099822 0.255413 12 1 0 2.245143 2.100504 0.157198 13 1 0 2.964591 0.904532 -1.853067 14 1 0 3.416994 -1.675096 -1.086890 15 6 0 -1.077939 1.234226 -0.412339 16 8 0 -1.821763 0.324479 -1.265537 17 6 0 -1.077577 -0.874230 -1.194292 18 6 0 0.376634 -0.505789 -1.092354 19 6 0 0.333038 1.095344 -0.930004 20 1 0 0.851200 -0.596383 -2.109777 21 1 0 0.306973 1.513103 -1.968379 22 8 0 -1.673028 1.545137 0.602410 23 8 0 -1.712684 -1.907967 -1.072902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.604879 0.000000 3 C 2.341135 2.579818 0.000000 4 C 1.492504 2.402532 1.615335 0.000000 5 H 1.101546 2.346242 3.374841 2.401771 0.000000 6 H 1.157924 2.232096 2.140279 1.945200 1.629917 7 H 1.965656 2.271954 2.286173 1.161571 2.830434 8 H 2.428984 3.439288 2.365164 1.100167 3.101063 9 C 2.732554 1.611862 2.286351 2.625746 3.723497 10 C 3.042263 2.580767 1.516878 2.276263 4.141015 11 H 2.920842 3.498315 1.102043 2.203361 3.780911 12 H 2.219567 1.107438 3.523625 3.005481 2.670528 13 H 3.685947 2.286377 3.280747 3.709385 4.586002 14 H 4.045916 3.617285 2.330255 3.052063 5.137704 15 C 2.809268 2.659723 3.553902 3.929185 2.943970 16 O 3.865610 3.704414 3.797122 4.644076 4.169540 17 C 3.597518 3.572976 2.750350 3.918242 4.189336 18 C 2.716374 2.355947 1.666159 2.876435 3.584130 19 C 2.389880 1.500830 2.771408 3.259943 2.977720 20 H 3.611696 2.840240 2.262842 3.611150 4.541436 21 H 3.468149 2.277333 3.587902 4.258893 4.021929 22 O 2.976478 3.318333 4.222356 4.248694 2.669127 23 O 4.426867 4.664223 3.314151 4.526448 4.968649 6 7 8 9 10 6 H 0.000000 7 H 2.814681 0.000000 8 H 2.846617 1.580212 0.000000 9 C 3.228080 2.204550 3.487735 0.000000 10 C 3.296658 2.139948 2.899405 1.374859 0.000000 11 H 2.337605 3.143878 2.676940 3.373689 2.508331 12 H 3.122293 2.493504 3.880830 2.079235 3.236064 13 H 4.177860 3.170822 4.539607 1.091555 2.187144 14 H 4.302503 2.797761 3.370618 2.227585 1.086045 15 C 2.228101 4.477015 4.964732 3.798480 4.347434 16 O 3.017006 5.324202 5.630313 4.414456 4.682307 17 C 2.683564 4.688450 4.810228 3.877642 3.753020 18 C 2.223905 3.407584 3.856943 2.382704 2.342936 19 C 2.263026 3.514588 4.359583 2.358644 3.109508 20 H 3.307284 3.890924 4.536584 2.293569 2.272088 21 H 3.371375 4.366224 5.350268 2.727649 3.618554 22 O 2.371391 4.888189 5.169384 4.682581 5.188905 23 O 3.388872 5.438569 5.240552 4.870854 4.472516 11 12 13 14 15 11 H 0.000000 12 H 4.490281 0.000000 13 H 4.333524 2.447268 0.000000 14 H 3.094987 4.144410 2.728768 0.000000 15 C 3.819015 3.481047 4.304235 5.396628 0.000000 16 O 3.788600 4.660275 4.857040 5.610239 1.452192 17 C 2.574018 4.660046 4.465098 4.566627 2.248785 18 C 2.106692 3.441725 3.043881 3.257468 2.367668 19 C 3.423698 2.418368 2.795268 4.148581 1.509345 20 H 2.809042 3.788858 2.604816 2.965336 3.154995 21 H 4.257188 2.935920 2.728843 4.540249 2.101669 22 O 4.341974 3.982300 5.286515 6.255554 1.216763 23 O 2.726629 5.765881 5.513230 5.134979 3.273014 16 17 18 19 20 16 O 0.000000 17 C 1.412725 0.000000 18 C 2.356329 1.503619 0.000000 19 C 2.313003 2.436986 1.609933 0.000000 20 H 2.950501 2.153019 1.126307 2.126568 0.000000 21 H 2.537387 2.866278 2.201862 1.119565 2.183141 22 O 2.236371 3.071813 3.358517 2.564159 4.279461 23 O 2.243396 1.219307 2.516293 3.636657 3.060859 21 22 23 21 H 0.000000 22 O 3.245056 0.000000 23 O 4.072421 3.838251 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970445 -1.231231 1.015749 2 6 0 -1.137992 -1.206806 -0.580174 3 6 0 -1.163193 1.070223 0.632247 4 6 0 -1.888607 -0.130857 1.432553 5 1 0 -0.570428 -2.137520 1.497443 6 1 0 -0.014979 -0.623887 1.258657 7 1 0 -2.793037 -0.522202 0.817654 8 1 0 -2.581754 0.097675 2.255772 9 6 0 -2.031013 -0.009749 -1.186530 10 6 0 -2.239939 1.122351 -0.434907 11 1 0 -0.580701 1.641335 1.373216 12 1 0 -1.789653 -2.051595 -0.876968 13 1 0 -2.193577 -0.076128 -2.263868 14 1 0 -2.982378 1.904886 -0.561062 15 6 0 1.504543 -1.082680 -0.304991 16 8 0 2.328336 0.097319 -0.499485 17 6 0 1.495037 1.153633 -0.068667 18 6 0 0.081310 0.804422 -0.443229 19 6 0 0.214835 -0.703462 -0.991263 20 1 0 -0.191752 1.344865 -1.392926 21 1 0 0.474305 -0.618420 -2.077020 22 8 0 1.912838 -1.821593 0.571260 23 8 0 2.013417 2.015014 0.621271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3862540 0.8262031 0.6860442 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 475.5942998644 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.012195 0.000336 -0.005030 Ang= -1.51 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) = 0.108236266484 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0023 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 -0.033910315 -0.023937549 -0.024425920 2 6 0.020777614 -0.030758547 0.005494642 3 6 0.003925833 0.027178818 0.000877248 4 6 0.028659563 0.035011894 -0.022075315 5 1 0.031051936 0.012530844 0.012790798 6 1 -0.010915192 0.013533001 0.010815761 7 1 0.008553008 -0.012874217 0.003602269 8 1 -0.036966421 -0.013933550 0.015587424 9 6 0.004135545 -0.001955584 0.014446768 10 6 -0.016652329 0.014798906 -0.014994070 11 1 0.023706879 -0.025262530 -0.007799505 12 1 -0.020449332 0.018320161 -0.004997739 13 1 0.014058770 0.004406403 0.009386331 14 1 -0.002782771 -0.000590432 -0.004242746 15 6 -0.005320835 -0.020706607 -0.005534559 16 8 -0.004976803 -0.003521242 0.019147626 17 6 -0.000081041 0.006161378 0.016063443 18 6 -0.004074612 -0.004096727 -0.001596202 19 6 -0.005231444 -0.007473647 -0.004115596 20 1 -0.006921456 -0.015062209 -0.001615164 21 1 0.009776789 0.009013062 0.002847466 22 8 0.001234910 0.018777411 -0.009410997 23 8 0.002401705 0.000440960 -0.010251962 ------------------------------------------------------------------- Cartesian Forces: Max 0.036966421 RMS 0.015434790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015590225 RMS 0.005506268 Search for a saddle point. Step number 51 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 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00008 0.00835 0.00901 0.01125 0.01428 Eigenvalues --- 0.01637 0.01766 0.02475 0.02685 0.02930 Eigenvalues --- 0.03177 0.03704 0.03787 0.04037 0.04096 Eigenvalues --- 0.04510 0.04577 0.04840 0.04988 0.05063 Eigenvalues --- 0.05451 0.05978 0.06824 0.07168 0.07440 Eigenvalues --- 0.08039 0.08695 0.09136 0.09821 0.10538 Eigenvalues --- 0.11442 0.11909 0.12882 0.14157 0.15380 Eigenvalues --- 0.16711 0.18073 0.22059 0.24556 0.26503 Eigenvalues --- 0.27597 0.29097 0.31045 0.31774 0.32290 Eigenvalues --- 0.34091 0.35103 0.37556 0.37707 0.37969 Eigenvalues --- 0.38376 0.39558 0.39950 0.40439 0.41417 Eigenvalues --- 0.41780 0.41845 0.42819 0.48168 0.61065 Eigenvalues --- 0.76146 1.34048 1.35386 Eigenvectors required to have negative eigenvalues: D13 D36 D39 D15 D11 1 0.27824 -0.24147 -0.21907 0.20701 0.19789 D66 D65 D33 D35 D5 1 0.19574 0.18003 -0.16897 -0.15991 -0.15693 RFO step: Lambda0=4.961581594D-02 Lambda=-3.41120327D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09846758 RMS(Int)= 0.02953044 Iteration 2 RMS(Cart)= 0.02364069 RMS(Int)= 0.00262334 Iteration 3 RMS(Cart)= 0.00135023 RMS(Int)= 0.00212633 Iteration 4 RMS(Cart)= 0.00000346 RMS(Int)= 0.00212633 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00212633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03278 -0.00730 0.00000 -0.05390 -0.05612 2.97666 R2 2.82042 0.00067 0.00000 -0.01048 -0.01052 2.80990 R3 2.08162 0.00153 0.00000 0.00737 0.00737 2.08899 R4 2.18816 0.00017 0.00000 0.00143 0.00143 2.18959 R5 3.04598 -0.00517 0.00000 -0.00844 -0.00928 3.03670 R6 2.09275 0.00013 0.00000 0.00225 0.00225 2.09500 R7 2.83616 0.00632 0.00000 0.05737 0.05747 2.89362 R8 3.05254 -0.00208 0.00000 0.00033 0.00046 3.05300 R9 2.86648 -0.00277 0.00000 0.00516 0.00771 2.87420 R10 2.08256 0.00078 0.00000 -0.00149 -0.00149 2.08107 R11 3.14858 -0.00614 0.00000 0.04472 0.04416 3.19275 R12 2.19505 0.00072 0.00000 0.02354 0.02354 2.21859 R13 2.07902 0.00135 0.00000 -0.00195 -0.00195 2.07706 R14 2.59811 -0.00890 0.00000 -0.01879 -0.01672 2.58139 R15 2.06274 -0.00057 0.00000 -0.00284 -0.00284 2.05990 R16 2.05233 -0.00036 0.00000 -0.00019 -0.00019 2.05214 R17 2.74424 -0.00466 0.00000 -0.01602 -0.01472 2.72952 R18 2.85225 0.00195 0.00000 0.02190 0.02129 2.87353 R19 2.29935 -0.00365 0.00000 -0.00176 -0.00176 2.29759 R20 2.66966 0.00240 0.00000 -0.00319 -0.00093 2.66874 R21 2.84143 0.00024 0.00000 -0.00143 -0.00159 2.83984 R22 2.30416 -0.00265 0.00000 -0.00255 -0.00255 2.30161 R23 3.04233 0.00092 0.00000 0.00244 -0.00076 3.04157 R24 2.12841 -0.00025 0.00000 0.00117 0.00117 2.12958 R25 2.11567 0.00049 0.00000 -0.00283 -0.00283 2.11284 A1 1.77446 -0.00445 0.00000 -0.06693 -0.06527 1.70919 A2 2.07748 0.00319 0.00000 0.04403 0.04369 2.12117 A3 1.86165 0.00328 0.00000 0.03529 0.03394 1.89559 A4 2.35726 -0.00258 0.00000 0.02682 0.02627 2.38353 A5 1.63317 0.00707 0.00000 0.00907 0.00955 1.64272 A6 1.61096 -0.00090 0.00000 -0.04070 -0.04076 1.57020 A7 2.02999 0.00458 0.00000 0.04664 0.04577 2.07576 A8 1.89265 0.00165 0.00000 0.05964 0.05998 1.95263 A9 1.75522 -0.00255 0.00000 -0.01945 -0.01971 1.73551 A10 1.71094 0.00116 0.00000 -0.05039 -0.05097 1.65997 A11 1.71862 0.00022 0.00000 0.01504 0.01382 1.73245 A12 2.36434 -0.00326 0.00000 -0.04070 -0.04041 2.32393 A13 1.62615 0.00298 0.00000 0.01980 0.01925 1.64540 A14 1.86458 0.00260 0.00000 0.03750 0.03654 1.90112 A15 2.13721 -0.00271 0.00000 -0.01858 -0.01894 2.11828 A16 2.55062 -0.00653 0.00000 0.00147 -0.00122 2.54941 A17 1.65246 -0.00129 0.00000 -0.06927 -0.07017 1.58229 A18 1.69297 0.00273 0.00000 0.00783 0.00879 1.70176 A19 1.70476 0.00466 0.00000 0.04306 0.04030 1.74507 A20 2.41841 -0.00810 0.00000 -0.02615 -0.03218 2.38623 A21 1.91548 -0.00151 0.00000 -0.02729 -0.02634 1.88915 A22 2.09348 0.00144 0.00000 0.03678 0.03445 2.12793 A23 1.54632 0.00213 0.00000 -0.07334 -0.07495 1.47137 A24 2.08295 0.00102 0.00000 0.00122 0.00114 2.08409 A25 1.99175 -0.00027 0.00000 -0.01047 -0.01126 1.98050 A26 2.17367 -0.00061 0.00000 -0.00235 -0.00255 2.17112 A27 1.82187 0.00337 0.00000 0.01793 0.01249 1.83436 A28 2.20402 -0.00179 0.00000 -0.00124 -0.01310 2.19091 A29 2.25711 -0.00146 0.00000 -0.01206 -0.02305 2.23407 A30 1.79228 0.00269 0.00000 -0.00528 -0.00914 1.78314 A31 1.98182 0.00058 0.00000 -0.02374 -0.02433 1.95749 A32 2.44455 -0.00278 0.00000 -0.00553 -0.00627 2.43828 A33 1.80505 0.00225 0.00000 0.01769 0.01801 1.82305 A34 1.88070 0.00146 0.00000 0.02042 0.01254 1.89324 A35 2.03757 -0.00020 0.00000 0.00854 0.00317 2.04074 A36 2.35287 -0.00100 0.00000 0.00095 -0.00435 2.34852 A37 2.09952 0.00002 0.00000 0.05339 0.05642 2.15593 A38 2.01650 0.00002 0.00000 -0.02413 -0.02483 1.99167 A39 1.86151 -0.00214 0.00000 -0.06281 -0.06282 1.79869 A40 1.79707 -0.00069 0.00000 -0.00839 -0.01037 1.78669 A41 1.90345 0.00102 0.00000 -0.01906 -0.01846 1.88499 A42 1.75432 0.00237 0.00000 0.06558 0.06544 1.81976 A43 2.16689 -0.00003 0.00000 -0.00213 -0.00090 2.16599 A44 1.71744 -0.00054 0.00000 -0.00514 -0.00595 1.71149 A45 2.09441 -0.00179 0.00000 0.05994 0.05948 2.15389 A46 1.72279 0.00192 0.00000 -0.02092 -0.02201 1.70078 A47 1.83589 0.00044 0.00000 -0.05802 -0.05768 1.77822 A48 1.85272 0.00109 0.00000 0.02449 0.02291 1.87564 A49 3.62025 0.00315 0.00000 0.01577 0.01397 3.63421 A50 1.70835 0.00402 0.00000 -0.02187 -0.02253 1.68582 D1 0.10597 -0.00141 0.00000 0.00041 0.00075 0.10672 D2 -1.80022 -0.00630 0.00000 -0.00012 -0.00187 -1.80209 D3 1.93915 -0.00109 0.00000 0.02215 0.02039 1.95954 D4 2.90320 -0.01070 0.00000 0.01243 0.01397 2.91718 D5 0.99701 -0.01559 0.00000 0.01190 0.01136 1.00837 D6 -1.54681 -0.01038 0.00000 0.03418 0.03362 -1.51319 D7 -1.59344 -0.00835 0.00000 0.00395 0.00559 -1.58785 D8 2.78356 -0.01324 0.00000 0.00342 0.00297 2.78653 D9 0.23974 -0.00803 0.00000 0.02570 0.02523 0.26497 D10 -1.04857 0.00054 0.00000 -0.03822 -0.03836 -1.08692 D11 2.51116 0.00477 0.00000 -0.21570 -0.21137 2.29980 D12 2.52415 0.01045 0.00000 -0.05252 -0.05463 2.46952 D13 -0.19930 0.01468 0.00000 -0.23000 -0.22764 -0.42694 D14 0.83352 0.00501 0.00000 -0.00857 -0.01010 0.82343 D15 -1.88993 0.00924 0.00000 -0.18605 -0.18311 -2.07304 D16 0.35580 0.00523 0.00000 0.07800 0.07784 0.43363 D17 -3.05342 0.00561 0.00000 0.03403 0.03365 -3.01976 D18 2.36681 0.00966 0.00000 0.13570 0.13473 2.50153 D19 -1.04241 0.01004 0.00000 0.09173 0.09055 -0.95186 D20 -1.49927 0.00667 0.00000 0.07810 0.07835 -1.42092 D21 1.37470 0.00705 0.00000 0.03413 0.03417 1.40887 D22 0.64896 -0.00068 0.00000 -0.11630 -0.11766 0.53130 D23 -1.21101 -0.00269 0.00000 -0.08533 -0.08530 -1.29631 D24 3.07891 -0.00289 0.00000 -0.13710 -0.13695 2.94196 D25 2.72454 0.00352 0.00000 -0.06805 -0.07092 2.65363 D26 0.86458 0.00151 0.00000 -0.03708 -0.03855 0.82602 D27 -1.12869 0.00131 0.00000 -0.08885 -0.09021 -1.21890 D28 -1.62736 0.00377 0.00000 -0.14982 -0.15119 -1.77855 D29 2.79586 0.00177 0.00000 -0.11884 -0.11883 2.67703 D30 0.80260 0.00156 0.00000 -0.17062 -0.17048 0.63211 D31 1.83474 -0.00474 0.00000 0.00769 0.00659 1.84134 D32 0.12639 -0.00876 0.00000 0.02956 0.02913 0.15552 D33 -1.62218 -0.01111 0.00000 0.12141 0.12463 -1.49755 D34 -1.78971 -0.00887 0.00000 0.05064 0.05056 -1.73915 D35 2.78512 -0.01290 0.00000 0.07251 0.07309 2.85821 D36 1.03655 -0.01524 0.00000 0.16436 0.16859 1.20515 D37 0.13150 -0.00475 0.00000 0.08012 0.07994 0.21144 D38 -1.57685 -0.00878 0.00000 0.10199 0.10247 -1.47438 D39 2.95776 -0.01112 0.00000 0.19384 0.19797 -3.12745 D40 -1.26961 0.00943 0.00000 0.12468 0.12431 -1.14530 D41 1.89129 0.00372 0.00000 -0.11238 -0.11310 1.77818 D42 2.79537 0.00595 0.00000 0.00422 0.00494 2.80031 D43 -0.32692 0.00023 0.00000 -0.23285 -0.23248 -0.55940 D44 0.87610 0.00694 0.00000 0.10030 0.09962 0.97573 D45 -2.24618 0.00123 0.00000 -0.13677 -0.13779 -2.38398 D46 -1.85003 0.00625 0.00000 -0.12642 -0.12426 -1.97429 D47 0.32371 0.00524 0.00000 -0.11177 -0.11080 0.21291 D48 2.25641 0.00678 0.00000 -0.08330 -0.08190 2.17451 D49 2.74425 0.00396 0.00000 -0.10212 -0.10060 2.64365 D50 -1.36520 0.00294 0.00000 -0.08748 -0.08714 -1.45234 D51 0.56750 0.00449 0.00000 -0.05901 -0.05823 0.50927 D52 0.15844 0.01044 0.00000 -0.08120 -0.08004 0.07840 D53 2.33218 0.00942 0.00000 -0.06656 -0.06658 2.26560 D54 -2.01831 0.01097 0.00000 -0.03809 -0.03767 -2.05598 D55 0.30574 -0.00724 0.00000 -0.10818 -0.10860 0.19714 D56 -2.85597 -0.00128 0.00000 0.13905 0.13690 -2.71907 D57 -2.53848 -0.00776 0.00000 -0.05809 -0.05798 -2.59646 D58 0.58300 -0.00180 0.00000 0.18914 0.18752 0.77052 D59 0.88055 -0.00738 0.00000 -0.02872 -0.02871 0.85183 D60 -1.96157 -0.00781 0.00000 0.04802 0.04759 -1.91398 D61 -2.61317 0.00505 0.00000 -0.04087 -0.03874 -2.65191 D62 -0.75592 0.00581 0.00000 -0.06385 -0.06289 -0.81881 D63 1.15459 0.00773 0.00000 -0.05985 -0.05906 1.09554 D64 0.09356 0.00736 0.00000 -0.15806 -0.15724 -0.06368 D65 1.95081 0.00812 0.00000 -0.18104 -0.18139 1.76942 D66 -2.42186 0.01005 0.00000 -0.17704 -0.17756 -2.59942 D67 -0.60959 0.00435 0.00000 0.11450 0.11447 -0.49512 D68 2.39059 0.00577 0.00000 0.28870 0.28989 2.68048 D69 2.39371 -0.00163 0.00000 -0.15451 -0.15491 2.23880 D70 0.11951 -0.00100 0.00000 -0.15508 -0.15521 -0.03569 D71 -1.73265 -0.00368 0.00000 -0.21790 -0.21705 -1.94970 D72 -0.56952 -0.00359 0.00000 -0.37570 -0.37584 -0.94536 D73 -2.84372 -0.00296 0.00000 -0.37627 -0.37613 3.06334 D74 1.58730 -0.00564 0.00000 -0.43910 -0.43797 1.14933 D75 0.27301 -0.00302 0.00000 0.06927 0.06861 0.34162 D76 -1.93723 -0.00340 0.00000 0.07929 0.07750 -1.85973 D77 2.44910 -0.00484 0.00000 0.14267 0.14173 2.59082 D78 2.59657 -0.00359 0.00000 0.11540 0.11630 2.71287 D79 0.38633 -0.00397 0.00000 0.12542 0.12519 0.51152 D80 -1.51053 -0.00541 0.00000 0.18880 0.18942 -1.32111 D81 -1.72218 -0.00193 0.00000 0.11395 0.11486 -1.60732 D82 2.35076 -0.00231 0.00000 0.12397 0.12375 2.47451 D83 0.45390 -0.00375 0.00000 0.18735 0.18798 0.64188 Item Value Threshold Converged? Maximum Force 0.015590 0.000450 NO RMS Force 0.005506 0.000300 NO Maximum Displacement 0.971680 0.001800 NO RMS Displacement 0.114778 0.001200 NO Predicted change in Energy= 2.133378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083867 0.672418 1.312485 2 6 0 1.601173 1.231371 -0.066340 3 6 0 1.332782 -1.320211 0.039060 4 6 0 1.902224 -0.568471 1.350823 5 1 0 0.581222 1.325594 2.049178 6 1 0 0.087259 0.109381 1.132742 7 1 0 2.886784 -0.003068 1.051985 8 1 0 2.547025 -1.079570 2.079591 9 6 0 2.588396 0.323941 -0.951924 10 6 0 2.567872 -1.033551 -0.800998 11 1 0 0.596170 -2.076535 0.352333 12 1 0 2.324331 2.060660 0.069227 13 1 0 2.986310 0.840446 -1.825481 14 1 0 3.360562 -1.742706 -1.020128 15 6 0 -1.082531 1.179833 -0.317259 16 8 0 -1.840651 0.345164 -1.219963 17 6 0 -1.088438 -0.846369 -1.313960 18 6 0 0.359048 -0.515233 -1.082708 19 6 0 0.321255 1.082707 -0.893629 20 1 0 0.910473 -0.666985 -2.053720 21 1 0 0.186399 1.537337 -1.906150 22 8 0 -1.636837 1.315728 0.756296 23 8 0 -1.699216 -1.864099 -1.587093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575181 0.000000 3 C 2.377843 2.567823 0.000000 4 C 1.486937 2.310501 1.615581 0.000000 5 H 1.105444 2.350446 3.406714 2.412515 0.000000 6 H 1.158683 2.233516 2.188881 1.949652 1.600947 7 H 1.942847 2.104112 2.275039 1.174028 2.841717 8 H 2.408058 3.292432 2.386642 1.099133 3.106464 9 C 2.740911 1.606953 2.293872 2.563176 3.746821 10 C 3.095063 2.569845 1.520960 2.299939 4.199505 11 H 2.952369 3.482465 1.101256 2.230924 3.801841 12 H 2.238673 1.108628 3.523403 2.955163 2.738422 13 H 3.673467 2.272884 3.298349 3.639944 4.586153 14 H 4.056753 3.584731 2.326429 3.021090 5.153623 15 C 2.758045 2.695901 3.494412 3.840290 2.896436 16 O 3.882421 3.736624 3.798590 4.631715 4.184972 17 C 3.731465 3.620437 2.813804 4.015265 4.337728 18 C 2.769987 2.372025 1.689529 2.882065 3.639604 19 C 2.369991 1.531240 2.768955 3.203657 2.964235 20 H 3.627037 2.833813 2.232661 3.547420 4.573024 21 H 3.451542 2.340961 3.641924 4.241032 3.980620 22 O 2.850513 3.341939 4.035002 4.053224 2.567378 23 O 4.752580 4.773593 3.483274 4.824974 5.347617 6 7 8 9 10 6 H 0.000000 7 H 2.802946 0.000000 8 H 2.891466 1.526522 0.000000 9 C 3.263059 2.052223 3.340904 0.000000 10 C 3.346503 2.144095 2.881032 1.366010 0.000000 11 H 2.376186 3.167916 2.789838 3.381173 2.511095 12 H 3.153259 2.353962 3.735265 2.031913 3.223468 13 H 4.205952 3.000205 4.373674 1.090053 2.176355 14 H 4.333542 2.746718 3.272591 2.207243 1.085945 15 C 2.148668 4.362286 4.901374 3.822440 4.296337 16 O 3.050844 5.256582 5.671739 4.437200 4.638044 17 C 2.877858 4.702259 4.978670 3.875539 3.696859 18 C 2.317807 3.347936 3.886625 2.385646 2.286245 19 C 2.260154 3.397979 4.297620 2.391454 3.087785 20 H 3.381414 3.740587 4.464615 2.238596 2.109657 21 H 3.359129 4.291327 5.320422 2.855252 3.674539 22 O 2.137637 4.721208 4.999326 4.664145 5.062001 23 O 3.805734 5.608883 5.664858 4.855365 4.417668 11 12 13 14 15 11 H 0.000000 12 H 4.492558 0.000000 13 H 4.354816 2.348842 0.000000 14 H 3.104344 4.089751 2.731543 0.000000 15 C 3.724288 3.540047 4.352629 5.364357 0.000000 16 O 3.778205 4.685297 4.889939 5.608185 1.444401 17 C 2.669784 4.691589 4.439659 4.547896 2.258083 18 C 2.133831 3.438679 3.048292 3.243407 2.353149 19 C 3.407171 2.428126 2.833647 4.151668 1.520609 20 H 2.806191 3.734426 2.575565 2.868522 3.224608 21 H 4.281206 2.957487 2.886462 4.649626 2.064598 22 O 4.081294 4.088746 5.316480 6.122393 1.215830 23 O 3.012524 5.859697 5.415306 5.092890 3.355339 16 17 18 19 20 16 O 0.000000 17 C 1.412235 0.000000 18 C 2.365966 1.502779 0.000000 19 C 2.307445 2.425953 1.609532 0.000000 20 H 3.047668 2.138941 1.126926 2.180461 0.000000 21 H 2.449706 2.767301 2.218312 1.118066 2.324886 22 O 2.211139 3.043249 3.273823 2.571124 4.279735 23 O 2.244020 1.217960 2.512030 3.639624 2.908831 21 22 23 21 H 0.000000 22 O 3.234489 0.000000 23 O 3.902193 3.950527 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 -1.116449 -1.398639 0.745382 2 6 0 -1.256478 -0.999134 -0.771847 3 6 0 -1.082752 0.976222 0.859564 4 6 0 -1.946705 -0.308202 1.322100 5 1 0 -0.800596 -2.413484 1.049246 6 1 0 -0.120087 -0.967925 1.150713 7 1 0 -2.810764 -0.469489 0.543813 8 1 0 -2.766046 -0.225931 2.050116 9 6 0 -2.009537 0.369401 -1.149089 10 6 0 -2.059297 1.382016 -0.233601 11 1 0 -0.466651 1.316159 1.706693 12 1 0 -1.970964 -1.655943 -1.307728 13 1 0 -2.162364 0.499824 -2.220466 14 1 0 -2.787472 2.184565 -0.163231 15 6 0 1.401906 -1.160455 -0.353696 16 8 0 2.343392 -0.066348 -0.406874 17 6 0 1.611622 1.050974 0.051941 18 6 0 0.160681 0.837195 -0.275801 19 6 0 0.186782 -0.571898 -1.053213 20 1 0 -0.131654 1.585145 -1.066416 21 1 0 0.582960 -0.380766 -2.081115 22 8 0 1.670821 -1.954386 0.526987 23 8 0 2.247663 1.953606 0.565879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3802973 0.8364649 0.6739478 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 475.6801890624 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997417 -0.061168 0.004927 0.037340 Ang= -8.24 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) = 0.139539215311 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0030 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 -0.032835717 -0.031175884 -0.016615944 2 6 -0.006377737 -0.006366504 -0.024609093 3 6 0.000326570 0.036117232 -0.005766136 4 6 0.034245046 0.023299626 -0.019654832 5 1 0.034596859 0.012904369 0.011348524 6 1 -0.004425428 0.007608293 0.007780168 7 1 0.011133284 -0.016177905 0.009550159 8 1 -0.036471998 -0.021191351 0.022450522 9 6 -0.004422332 0.006301949 0.002819455 10 6 0.004958812 0.000931668 0.013159999 11 1 0.023564487 -0.023456686 -0.006421983 12 1 -0.021879316 0.020438325 -0.000116531 13 1 0.014850072 0.004081060 0.007487266 14 1 -0.005074869 -0.003732853 -0.010518710 15 6 0.002469744 -0.027414744 -0.008702636 16 8 -0.006151976 -0.010904120 0.012154800 17 6 -0.000306825 0.006818727 0.006232811 18 6 -0.009390397 0.001892119 0.005593262 19 6 0.003167232 -0.009201926 0.001549965 20 1 -0.013665512 -0.008267530 -0.006139949 21 1 0.017463780 0.007976695 0.001084351 22 8 -0.005728184 0.028619698 -0.000571381 23 8 -0.000045594 0.000899745 -0.002094088 ------------------------------------------------------------------- Cartesian Forces: Max 0.036471998 RMS 0.015491602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016052975 RMS 0.006105904 Search for a saddle point. Step number 52 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 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00306 0.00588 0.01022 0.01143 0.01426 Eigenvalues --- 0.01643 0.01756 0.02473 0.02607 0.02887 Eigenvalues --- 0.03103 0.03627 0.03750 0.04019 0.04061 Eigenvalues --- 0.04236 0.04570 0.04812 0.04954 0.05024 Eigenvalues --- 0.05311 0.05936 0.06743 0.07158 0.07377 Eigenvalues --- 0.08023 0.08687 0.09058 0.09551 0.10273 Eigenvalues --- 0.11530 0.12118 0.12813 0.14086 0.15608 Eigenvalues --- 0.16441 0.18329 0.22076 0.24675 0.26492 Eigenvalues --- 0.27728 0.29038 0.31283 0.31936 0.32285 Eigenvalues --- 0.33874 0.34790 0.37287 0.37696 0.37955 Eigenvalues --- 0.38235 0.39601 0.39993 0.40379 0.41383 Eigenvalues --- 0.41770 0.42264 0.42805 0.48153 0.61004 Eigenvalues --- 0.76170 1.34092 1.35385 Eigenvectors required to have negative eigenvalues: D74 D73 D72 D68 D13 1 -0.38015 -0.35285 -0.33943 0.31309 -0.19518 D71 D36 D39 D15 D67 1 -0.17987 0.17819 0.16387 -0.15304 0.15296 RFO step: Lambda0=1.762751055D-02 Lambda=-6.33080006D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.06812123 RMS(Int)= 0.03254549 Iteration 2 RMS(Cart)= 0.02504091 RMS(Int)= 0.00282683 Iteration 3 RMS(Cart)= 0.00188087 RMS(Int)= 0.00161216 Iteration 4 RMS(Cart)= 0.00001296 RMS(Int)= 0.00161208 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00161208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97666 0.00840 0.00000 0.04301 0.04298 3.01964 R2 2.80990 0.00873 0.00000 0.03704 0.03642 2.84633 R3 2.08899 -0.00054 0.00000 -0.00635 -0.00635 2.08263 R4 2.18959 -0.00110 0.00000 -0.00442 -0.00442 2.18517 R5 3.03670 -0.00053 0.00000 0.00914 0.00955 3.04625 R6 2.09500 0.00100 0.00000 -0.00088 -0.00088 2.09412 R7 2.89362 -0.00673 0.00000 -0.03456 -0.03646 2.85717 R8 3.05300 -0.00256 0.00000 -0.02726 -0.02636 3.02664 R9 2.87420 -0.00051 0.00000 -0.00476 -0.00406 2.87014 R10 2.08107 -0.00148 0.00000 -0.00482 -0.00482 2.07625 R11 3.19275 0.00435 0.00000 0.01959 0.02021 3.21295 R12 2.21859 -0.00089 0.00000 0.00443 0.00443 2.22302 R13 2.07706 0.00334 0.00000 0.00711 0.00711 2.08417 R14 2.58139 0.00861 0.00000 0.01143 0.01278 2.59416 R15 2.05990 0.00135 0.00000 0.00264 0.00264 2.06254 R16 2.05214 0.00086 0.00000 0.00048 0.00048 2.05262 R17 2.72952 0.00044 0.00000 -0.05659 -0.05653 2.67299 R18 2.87353 0.00459 0.00000 0.01542 0.01488 2.88841 R19 2.29759 0.00531 0.00000 0.00365 0.00365 2.30124 R20 2.66874 -0.00221 0.00000 -0.02103 -0.01994 2.64879 R21 2.83984 0.00147 0.00000 -0.00002 0.00046 2.84030 R22 2.30161 -0.00026 0.00000 0.00008 0.00008 2.30169 R23 3.04157 -0.00256 0.00000 -0.05245 -0.05479 2.98679 R24 2.12958 -0.00028 0.00000 0.00173 0.00173 2.13131 R25 2.11284 0.00016 0.00000 -0.00034 -0.00034 2.11250 A1 1.70919 0.01121 0.00000 0.08331 0.08192 1.79112 A2 2.12117 -0.00333 0.00000 -0.02054 -0.01953 2.10164 A3 1.89559 -0.00183 0.00000 -0.02600 -0.02433 1.87126 A4 2.38353 -0.00922 0.00000 -0.06090 -0.06012 2.32341 A5 1.64272 -0.00197 0.00000 -0.04921 -0.04854 1.59418 A6 1.57020 0.00479 0.00000 0.04950 0.04851 1.61871 A7 2.07576 -0.00929 0.00000 -0.09312 -0.09365 1.98211 A8 1.95263 0.00262 0.00000 0.03231 0.03300 1.98563 A9 1.73551 0.00320 0.00000 0.03229 0.03307 1.76858 A10 1.65997 0.00359 0.00000 0.02174 0.02384 1.68382 A11 1.73245 0.00282 0.00000 0.03286 0.03317 1.76562 A12 2.32393 -0.00601 0.00000 -0.05795 -0.05811 2.26582 A13 1.64540 0.00087 0.00000 -0.00774 -0.00942 1.63598 A14 1.90112 -0.00057 0.00000 0.02663 0.02711 1.92823 A15 2.11828 0.00638 0.00000 0.04074 0.04128 2.15955 A16 2.54941 -0.00554 0.00000 -0.03242 -0.03155 2.51786 A17 1.58229 0.00279 0.00000 0.01263 0.01325 1.59555 A18 1.70176 -0.00045 0.00000 -0.02438 -0.02596 1.67580 A19 1.74507 -0.00756 0.00000 -0.03429 -0.03525 1.70982 A20 2.38623 0.00290 0.00000 0.07880 0.07912 2.46534 A21 1.88915 0.00772 0.00000 0.02270 0.02341 1.91256 A22 2.12793 0.00326 0.00000 -0.03243 -0.03326 2.09467 A23 1.47137 -0.00467 0.00000 -0.05324 -0.05227 1.41911 A24 2.08409 0.00093 0.00000 0.02624 0.02471 2.10880 A25 1.98050 -0.00023 0.00000 -0.00847 -0.00863 1.97187 A26 2.17112 -0.00046 0.00000 -0.00205 -0.00186 2.16926 A27 1.83436 -0.00108 0.00000 -0.00834 -0.00970 1.82466 A28 2.19091 -0.00100 0.00000 -0.01899 -0.01979 2.17113 A29 2.23407 0.00311 0.00000 0.01093 0.00997 2.24403 A30 1.78314 0.00247 0.00000 0.04207 0.03536 1.81849 A31 1.95749 -0.00159 0.00000 0.02015 0.02117 1.97866 A32 2.43828 0.00197 0.00000 -0.01443 -0.01470 2.42358 A33 1.82305 0.00078 0.00000 0.05262 0.04690 1.86995 A34 1.89324 0.00160 0.00000 0.02287 0.01216 1.90540 A35 2.04074 -0.00146 0.00000 -0.01641 -0.02122 2.01952 A36 2.34852 -0.00015 0.00000 -0.01382 -0.01817 2.33034 A37 2.15593 -0.00278 0.00000 -0.00192 0.00064 2.15658 A38 1.99167 0.00106 0.00000 0.01572 0.01541 2.00707 A39 1.79869 0.00171 0.00000 -0.01180 -0.01360 1.78509 A40 1.78669 0.00138 0.00000 -0.00206 -0.00490 1.78179 A41 1.88499 -0.00112 0.00000 -0.03971 -0.03960 1.84539 A42 1.81976 -0.00009 0.00000 0.04646 0.04766 1.86742 A43 2.16599 -0.00082 0.00000 -0.03355 -0.03291 2.13308 A44 1.71149 0.00247 0.00000 0.01560 0.01519 1.72668 A45 2.15389 -0.00461 0.00000 -0.03261 -0.03334 2.12055 A46 1.70078 0.00034 0.00000 0.01144 0.00994 1.71072 A47 1.77822 0.00256 0.00000 0.02278 0.02119 1.79941 A48 1.87564 0.00183 0.00000 0.04305 0.04388 1.91951 A49 3.63421 0.00016 0.00000 -0.01159 -0.01184 3.62238 A50 1.68582 0.00496 0.00000 0.00319 0.00381 1.68963 D1 0.10672 -0.00667 0.00000 -0.08701 -0.08706 0.01966 D2 -1.80209 -0.00749 0.00000 -0.08103 -0.08169 -1.88377 D3 1.95954 -0.00441 0.00000 -0.05880 -0.06143 1.89811 D4 2.91718 -0.01143 0.00000 -0.09405 -0.09295 2.82423 D5 1.00837 -0.01225 0.00000 -0.08806 -0.08758 0.92079 D6 -1.51319 -0.00917 0.00000 -0.06583 -0.06732 -1.58051 D7 -1.58785 -0.00822 0.00000 -0.05929 -0.05791 -1.64576 D8 2.78653 -0.00904 0.00000 -0.05331 -0.05253 2.73399 D9 0.26497 -0.00597 0.00000 -0.03107 -0.03228 0.23269 D10 -1.08692 0.00626 0.00000 0.05640 0.05794 -1.02899 D11 2.29980 0.01334 0.00000 0.00688 0.00585 2.30564 D12 2.46952 0.00897 0.00000 0.04263 0.04447 2.51399 D13 -0.42694 0.01605 0.00000 -0.00689 -0.00762 -0.43456 D14 0.82343 0.00547 0.00000 0.03189 0.03212 0.85555 D15 -2.07304 0.01255 0.00000 -0.01763 -0.01997 -2.09300 D16 0.43363 0.00610 0.00000 0.09318 0.09199 0.52563 D17 -3.01976 0.00676 0.00000 0.14236 0.14091 -2.87885 D18 2.50153 0.00797 0.00000 0.10963 0.10932 2.61085 D19 -0.95186 0.00863 0.00000 0.15881 0.15824 -0.79363 D20 -1.42092 0.00361 0.00000 0.06512 0.06625 -1.35467 D21 1.40887 0.00427 0.00000 0.11430 0.11517 1.52404 D22 0.53130 0.01039 0.00000 0.05734 0.05497 0.58626 D23 -1.29631 0.00841 0.00000 0.04241 0.04263 -1.25367 D24 2.94196 0.00632 0.00000 -0.00991 -0.00911 2.93285 D25 2.65363 0.00236 0.00000 -0.02175 -0.02401 2.62962 D26 0.82602 0.00038 0.00000 -0.03668 -0.03634 0.78968 D27 -1.21890 -0.00170 0.00000 -0.08900 -0.08808 -1.30698 D28 -1.77855 0.00777 0.00000 0.01766 0.01540 -1.76315 D29 2.67703 0.00579 0.00000 0.00274 0.00307 2.68010 D30 0.63211 0.00371 0.00000 -0.04958 -0.04867 0.58344 D31 1.84134 -0.00314 0.00000 -0.02342 -0.02290 1.81844 D32 0.15552 -0.00809 0.00000 -0.02661 -0.02671 0.12881 D33 -1.49755 -0.00859 0.00000 0.03691 0.03528 -1.46227 D34 -1.73915 -0.01053 0.00000 -0.05190 -0.05152 -1.79068 D35 2.85821 -0.01548 0.00000 -0.05510 -0.05533 2.80288 D36 1.20515 -0.01597 0.00000 0.00843 0.00665 1.21180 D37 0.21144 -0.00766 0.00000 -0.03804 -0.03727 0.17416 D38 -1.47438 -0.01261 0.00000 -0.04124 -0.04108 -1.51547 D39 -3.12745 -0.01311 0.00000 0.02229 0.02090 -3.10654 D40 -1.14530 -0.00859 0.00000 -0.04442 -0.04469 -1.18999 D41 1.77818 -0.00349 0.00000 -0.11630 -0.11640 1.66178 D42 2.80031 -0.00060 0.00000 -0.04093 -0.04080 2.75950 D43 -0.55940 0.00450 0.00000 -0.11281 -0.11251 -0.67191 D44 0.97573 -0.00186 0.00000 -0.00275 -0.00259 0.97314 D45 -2.38398 0.00324 0.00000 -0.07463 -0.07430 -2.45828 D46 -1.97429 0.00564 0.00000 -0.01371 -0.01265 -1.98694 D47 0.21291 0.00618 0.00000 -0.00116 -0.00215 0.21076 D48 2.17451 0.00753 0.00000 0.05361 0.05322 2.22774 D49 2.64365 0.00247 0.00000 -0.01520 -0.01322 2.63043 D50 -1.45234 0.00301 0.00000 -0.00266 -0.00272 -1.45506 D51 0.50927 0.00436 0.00000 0.05212 0.05265 0.56192 D52 0.07840 0.00757 0.00000 0.02047 0.02147 0.09987 D53 2.26560 0.00810 0.00000 0.03301 0.03197 2.29757 D54 -2.05598 0.00946 0.00000 0.08779 0.08734 -1.96864 D55 0.19714 -0.00281 0.00000 -0.04348 -0.04510 0.15204 D56 -2.71907 -0.00736 0.00000 0.03595 0.03591 -2.68316 D57 -2.59646 -0.00363 0.00000 -0.09800 -0.09931 -2.69577 D58 0.77052 -0.00818 0.00000 -0.01858 -0.01830 0.75222 D59 0.85183 -0.00607 0.00000 -0.17195 -0.17230 0.67953 D60 -1.91398 -0.01143 0.00000 -0.24617 -0.24869 -2.16268 D61 -2.65191 0.00258 0.00000 0.04166 0.04457 -2.60734 D62 -0.81881 0.00565 0.00000 0.05892 0.05989 -0.75893 D63 1.09554 0.00820 0.00000 0.11184 0.11377 1.20931 D64 -0.06368 0.00913 0.00000 0.17346 0.17379 0.11012 D65 1.76942 0.01220 0.00000 0.19072 0.18911 1.95853 D66 -2.59942 0.01475 0.00000 0.24364 0.24300 -2.35642 D67 -0.49512 0.00319 0.00000 0.20711 0.20750 -0.28762 D68 2.68048 0.00356 0.00000 0.38975 0.39059 3.07107 D69 2.23880 0.00071 0.00000 -0.14897 -0.14924 2.08956 D70 -0.03569 0.00006 0.00000 -0.16826 -0.16732 -0.20301 D71 -1.94970 -0.00004 0.00000 -0.20501 -0.20408 -2.15378 D72 -0.94536 0.00022 0.00000 -0.37736 -0.37761 -1.32297 D73 3.06334 -0.00043 0.00000 -0.39665 -0.39569 2.66765 D74 1.14933 -0.00053 0.00000 -0.43339 -0.43246 0.71688 D75 0.34162 -0.00231 0.00000 0.01562 0.01516 0.35678 D76 -1.85973 -0.00221 0.00000 0.04343 0.04271 -1.81702 D77 2.59082 -0.00547 0.00000 0.00544 0.00538 2.59620 D78 2.71287 -0.00403 0.00000 0.02346 0.02383 2.73670 D79 0.51152 -0.00392 0.00000 0.05126 0.05138 0.56290 D80 -1.32111 -0.00719 0.00000 0.01327 0.01405 -1.30707 D81 -1.60732 -0.00477 0.00000 -0.00456 -0.00499 -1.61231 D82 2.47451 -0.00466 0.00000 0.02324 0.02256 2.49707 D83 0.64188 -0.00793 0.00000 -0.01474 -0.01477 0.62711 Item Value Threshold Converged? Maximum Force 0.016053 0.000450 NO RMS Force 0.006106 0.000300 NO Maximum Displacement 0.571244 0.001800 NO RMS Displacement 0.081618 0.001200 NO Predicted change in Energy=-3.211316D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123675 0.682003 1.295409 2 6 0 1.546077 1.268990 -0.129506 3 6 0 1.325346 -1.304984 0.065086 4 6 0 1.917322 -0.595771 1.373443 5 1 0 0.676276 1.338755 2.059017 6 1 0 0.139689 0.093527 1.145088 7 1 0 2.935331 -0.068570 1.109693 8 1 0 2.577608 -1.157999 2.054837 9 6 0 2.579634 0.328608 -0.933253 10 6 0 2.567863 -1.033787 -0.765210 11 1 0 0.588165 -2.070749 0.343146 12 1 0 2.206248 2.156978 -0.068859 13 1 0 3.061576 0.841093 -1.767729 14 1 0 3.382333 -1.739804 -0.899422 15 6 0 -1.108685 1.157167 -0.290806 16 8 0 -1.898761 0.254576 -1.040389 17 6 0 -1.101415 -0.866016 -1.310984 18 6 0 0.340562 -0.514730 -1.073533 19 6 0 0.278179 1.057633 -0.925591 20 1 0 0.872433 -0.733725 -2.043674 21 1 0 0.132411 1.530141 -1.928168 22 8 0 -1.609306 1.467094 0.775153 23 8 0 -1.657080 -1.782648 -1.889382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.597923 0.000000 3 C 2.345737 2.590739 0.000000 4 C 1.506211 2.423636 1.601629 0.000000 5 H 1.102082 2.356067 3.374375 2.398457 0.000000 6 H 1.156344 2.232539 2.127914 1.920223 1.635172 7 H 1.969758 2.292314 2.282975 1.176371 2.825794 8 H 2.465007 3.424279 2.355604 1.102894 3.138289 9 C 2.685450 1.612008 2.288787 2.571767 3.687391 10 C 3.045615 2.598259 1.518811 2.277916 4.145277 11 H 2.961625 3.506401 1.098703 2.236902 3.817944 12 H 2.282266 1.108163 3.574788 3.121112 2.745570 13 H 3.628165 2.272357 3.313511 3.638800 4.536663 14 H 3.972904 3.607970 2.313123 2.936151 5.054961 15 C 2.779441 2.662007 3.480425 3.872885 2.956473 16 O 3.843666 3.704815 3.748222 4.594798 4.172839 17 C 3.760409 3.600466 2.824081 4.048698 4.402058 18 C 2.767187 2.350768 1.700222 2.912118 3.655267 19 C 2.405993 1.511948 2.767663 3.272017 3.024136 20 H 3.635504 2.851089 2.231219 3.575964 4.600623 21 H 3.477556 2.302573 3.665255 4.313473 4.028656 22 O 2.890713 3.288479 4.098877 4.129221 2.624627 23 O 4.893874 4.761290 3.597635 4.983077 5.547754 6 7 8 9 10 6 H 0.000000 7 H 2.800562 0.000000 8 H 2.887457 1.485975 0.000000 9 C 3.213736 2.111373 3.337468 0.000000 10 C 3.288785 2.140546 2.822799 1.372771 0.000000 11 H 2.351240 3.178916 2.778647 3.369282 2.494584 12 H 3.162620 2.621757 3.954373 2.056582 3.285826 13 H 4.192945 3.020427 4.340808 1.091448 2.182653 14 H 4.249219 2.651297 3.116685 2.218963 1.086201 15 C 2.179808 4.451729 4.944774 3.834442 4.306083 16 O 2.992913 5.300540 5.622604 4.480288 4.656859 17 C 2.914335 4.773983 4.994919 3.888436 3.713438 18 C 2.309243 3.420287 3.899342 2.396736 2.307673 19 C 2.288317 3.531454 4.367992 2.414173 3.105224 20 H 3.374829 3.826448 4.459308 2.296981 2.144525 21 H 3.392465 4.431799 5.391607 2.902144 3.722584 22 O 2.254445 4.808733 5.104797 4.664979 5.106454 23 O 3.994549 5.746543 5.820622 4.829217 4.435617 11 12 13 14 15 11 H 0.000000 12 H 4.545505 0.000000 13 H 4.364903 2.312855 0.000000 14 H 3.075854 4.154265 2.741874 0.000000 15 C 3.701438 3.469533 4.435344 5.378856 0.000000 16 O 3.675066 4.627537 5.047570 5.646891 1.414484 17 C 2.653716 4.649946 4.522536 4.586598 2.265853 18 C 2.118840 3.410011 3.118346 3.283823 2.346959 19 C 3.390068 2.379074 2.916056 4.178769 1.528480 20 H 2.750519 3.746348 2.710820 2.936171 3.251592 21 H 4.281705 2.854953 3.013393 4.723648 2.088153 22 O 4.187104 3.968217 5.354929 6.164808 1.217762 23 O 3.179357 5.810358 5.400420 5.135907 3.390973 16 17 18 19 20 16 O 0.000000 17 C 1.401681 0.000000 18 C 2.368015 1.503024 0.000000 19 C 2.323176 2.398382 1.580539 0.000000 20 H 3.108511 2.109601 1.127839 2.193676 0.000000 21 H 2.557513 2.764926 2.226034 1.117888 2.384548 22 O 2.202312 3.170697 3.338750 2.573478 4.352979 23 O 2.220244 1.217999 2.502759 3.569499 2.742715 21 22 23 21 H 0.000000 22 O 3.216442 0.000000 23 O 3.765416 4.202720 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 -1.182378 -1.396356 0.665989 2 6 0 -1.184323 -0.963821 -0.872279 3 6 0 -1.098740 0.937606 0.885329 4 6 0 -2.003635 -0.312540 1.313716 5 1 0 -0.940873 -2.432376 0.953955 6 1 0 -0.211894 -0.980216 1.137285 7 1 0 -2.895991 -0.431225 0.556442 8 1 0 -2.840187 -0.172297 2.018619 9 6 0 -1.986860 0.405160 -1.155820 10 6 0 -2.060307 1.388274 -0.200524 11 1 0 -0.487241 1.277737 1.732399 12 1 0 -1.810358 -1.611644 -1.517593 13 1 0 -2.208789 0.557743 -2.213518 14 1 0 -2.827476 2.145236 -0.065272 15 6 0 1.409902 -1.158961 -0.308187 16 8 0 2.347836 -0.112345 -0.148059 17 6 0 1.622341 1.052277 0.138335 18 6 0 0.180827 0.838904 -0.229893 19 6 0 0.245687 -0.507912 -1.054505 20 1 0 -0.073208 1.660390 -0.959720 21 1 0 0.672111 -0.314164 -2.069541 22 8 0 1.610427 -2.104747 0.432233 23 8 0 2.287841 2.042722 0.382573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3526964 0.8391506 0.6585863 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 474.4389319501 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.007684 0.008110 0.004620 Ang= -1.39 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) = 0.116516987317 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0025 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 -0.031191258 -0.030475084 -0.016461044 2 6 0.021233266 -0.033243899 0.003696400 3 6 0.001378693 0.024700358 -0.014751228 4 6 0.032032077 0.043546403 -0.032145352 5 1 0.031449793 0.012804290 0.008689912 6 1 -0.010793327 0.015051970 0.007984731 7 1 0.004762496 -0.009258220 0.001888588 8 1 -0.040639445 -0.017746533 0.026486587 9 6 -0.004138936 0.005780909 -0.002656682 10 6 -0.000248702 0.015324712 0.012171505 11 1 0.022511611 -0.023841341 -0.003795106 12 1 -0.021298340 0.015069477 0.002827810 13 1 0.012327382 0.002147538 0.007655675 14 1 -0.004259340 -0.003045927 -0.012776888 15 6 0.008833686 -0.014124266 0.004239623 16 8 -0.014442719 -0.010216384 0.005696812 17 6 0.002844311 0.007409872 -0.005430588 18 6 -0.006280102 -0.011198498 0.002823703 19 6 -0.003788590 -0.005435110 0.006731691 20 1 -0.009238507 -0.004897293 -0.003736927 21 1 0.014042470 0.005101130 0.000405465 22 8 -0.002321825 0.023104806 -0.004195961 23 8 -0.002774692 -0.006558909 0.004651274 ------------------------------------------------------------------- Cartesian Forces: Max 0.043546403 RMS 0.015943293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017202785 RMS 0.005535868 Search for a saddle point. Step number 53 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 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00269 0.00538 0.01015 0.01172 0.01422 Eigenvalues --- 0.01615 0.01805 0.02485 0.02636 0.02959 Eigenvalues --- 0.03099 0.03654 0.03763 0.04042 0.04074 Eigenvalues --- 0.04101 0.04591 0.04829 0.04963 0.05006 Eigenvalues --- 0.05261 0.05930 0.06732 0.07248 0.07438 Eigenvalues --- 0.07949 0.08792 0.09182 0.09615 0.10124 Eigenvalues --- 0.11611 0.12398 0.13070 0.14080 0.16309 Eigenvalues --- 0.16417 0.18679 0.22372 0.24951 0.26613 Eigenvalues --- 0.28336 0.29461 0.31568 0.32283 0.32478 Eigenvalues --- 0.33932 0.35081 0.37339 0.37717 0.37975 Eigenvalues --- 0.38291 0.39664 0.40058 0.40374 0.41430 Eigenvalues --- 0.41765 0.42689 0.43032 0.48242 0.61190 Eigenvalues --- 0.76393 1.34160 1.35401 Eigenvectors required to have negative eigenvalues: D66 D74 D60 D68 D72 1 0.27457 -0.26243 -0.26185 0.25851 -0.25646 D65 D64 D73 D5 D67 1 0.25372 0.22655 -0.21720 -0.18206 0.17721 RFO step: Lambda0=4.142759194D-02 Lambda=-4.67373011D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06610643 RMS(Int)= 0.04868132 Iteration 2 RMS(Cart)= 0.03150173 RMS(Int)= 0.01418106 Iteration 3 RMS(Cart)= 0.01099018 RMS(Int)= 0.00220216 Iteration 4 RMS(Cart)= 0.00033541 RMS(Int)= 0.00216829 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00216829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01964 -0.01071 0.00000 0.00358 0.00305 3.02269 R2 2.84633 -0.00754 0.00000 -0.00486 -0.00499 2.84134 R3 2.08263 0.00088 0.00000 -0.00062 -0.00062 2.08202 R4 2.18517 0.00049 0.00000 0.00225 0.00225 2.18742 R5 3.04625 -0.00576 0.00000 0.00431 0.00482 3.05107 R6 2.09412 -0.00046 0.00000 -0.00348 -0.00348 2.09064 R7 2.85717 0.00131 0.00000 -0.00259 -0.00283 2.85433 R8 3.02664 0.00040 0.00000 0.00800 0.00809 3.03473 R9 2.87014 0.00028 0.00000 -0.00296 -0.00195 2.86819 R10 2.07625 0.00055 0.00000 0.00287 0.00287 2.07912 R11 3.21295 -0.00573 0.00000 -0.04534 -0.04609 3.16686 R12 2.22302 -0.00045 0.00000 -0.01285 -0.01285 2.21017 R13 2.08417 0.00108 0.00000 0.00431 0.00431 2.08848 R14 2.59416 -0.00456 0.00000 -0.00845 -0.00656 2.58760 R15 2.06254 0.00060 0.00000 0.00063 0.00063 2.06317 R16 2.05262 0.00036 0.00000 0.00039 0.00039 2.05301 R17 2.67299 0.01379 0.00000 0.05891 0.05960 2.73259 R18 2.88841 0.00068 0.00000 -0.00959 -0.00947 2.87894 R19 2.30124 0.00316 0.00000 -0.00236 -0.00236 2.29888 R20 2.64879 0.00742 0.00000 0.01282 0.01335 2.66215 R21 2.84030 0.00403 0.00000 0.01384 0.01340 2.85371 R22 2.30169 0.00399 0.00000 -0.00040 -0.00040 2.30128 R23 2.98679 0.00042 0.00000 0.04564 0.04332 3.03011 R24 2.13131 -0.00019 0.00000 0.00286 0.00286 2.13416 R25 2.11250 -0.00004 0.00000 0.00274 0.00274 2.11524 A1 1.79112 -0.00291 0.00000 -0.00529 -0.00445 1.78667 A2 2.10164 0.00134 0.00000 -0.00233 -0.00272 2.09893 A3 1.87126 -0.00031 0.00000 0.01693 0.01674 1.88800 A4 2.32341 -0.00161 0.00000 0.00535 0.00508 2.32849 A5 1.59418 0.00806 0.00000 0.00895 0.00845 1.60263 A6 1.61871 0.00004 0.00000 -0.01475 -0.01457 1.60414 A7 1.98211 0.00706 0.00000 -0.00608 -0.00665 1.97545 A8 1.98563 -0.00058 0.00000 -0.00972 -0.01026 1.97537 A9 1.76858 -0.00348 0.00000 -0.01210 -0.01237 1.75621 A10 1.68382 0.00063 0.00000 -0.00416 -0.00298 1.68083 A11 1.76562 0.00002 0.00000 -0.01277 -0.01395 1.75167 A12 2.26582 -0.00100 0.00000 0.04130 0.04209 2.30791 A13 1.63598 0.00198 0.00000 -0.00294 -0.00277 1.63321 A14 1.92823 0.00212 0.00000 -0.00764 -0.00837 1.91987 A15 2.15955 -0.00292 0.00000 -0.02539 -0.02597 2.13358 A16 2.51786 -0.00528 0.00000 -0.01424 -0.01437 2.50349 A17 1.59555 0.00166 0.00000 0.01723 0.01650 1.61204 A18 1.67580 0.00049 0.00000 0.02706 0.02843 1.70423 A19 1.70982 0.00519 0.00000 -0.00864 -0.01031 1.69951 A20 2.46534 -0.00802 0.00000 0.01504 0.01224 2.47759 A21 1.91256 -0.00220 0.00000 0.02469 0.02541 1.93796 A22 2.09467 0.00171 0.00000 -0.02348 -0.02457 2.07010 A23 1.41911 0.00478 0.00000 0.02005 0.01955 1.43866 A24 2.10880 -0.00207 0.00000 0.00886 0.00775 2.11655 A25 1.97187 0.00267 0.00000 -0.01541 -0.01580 1.95607 A26 2.16926 0.00023 0.00000 -0.00824 -0.00851 2.16075 A27 1.82466 0.00203 0.00000 0.00946 0.00964 1.83430 A28 2.17113 0.00092 0.00000 -0.00192 -0.00232 2.16881 A29 2.24403 -0.00274 0.00000 -0.00126 -0.00126 2.24277 A30 1.81849 0.00230 0.00000 -0.03436 -0.04340 1.77509 A31 1.97866 0.00233 0.00000 -0.04129 -0.04037 1.93829 A32 2.42358 -0.00354 0.00000 0.02321 0.01945 2.44304 A33 1.86995 -0.00139 0.00000 -0.05309 -0.06200 1.80795 A34 1.90540 -0.00116 0.00000 0.00661 -0.01009 1.89531 A35 2.01952 -0.00006 0.00000 0.02257 0.02044 2.03996 A36 2.33034 0.00212 0.00000 0.01906 0.01699 2.34734 A37 2.15658 -0.00203 0.00000 -0.00940 -0.00439 2.15219 A38 2.00707 -0.00430 0.00000 0.02738 0.02694 2.03401 A39 1.78509 0.00187 0.00000 0.02544 0.02456 1.80964 A40 1.78179 0.00448 0.00000 0.00271 -0.00246 1.77933 A41 1.84539 0.00030 0.00000 -0.00416 -0.00428 1.84111 A42 1.86742 -0.00001 0.00000 -0.05471 -0.05343 1.81400 A43 2.13308 -0.00233 0.00000 0.02447 0.02620 2.15928 A44 1.72668 0.00291 0.00000 -0.00545 -0.00578 1.72090 A45 2.12055 -0.00288 0.00000 -0.00913 -0.01028 2.11028 A46 1.71072 0.00202 0.00000 0.00439 0.00146 1.71218 A47 1.79941 0.00280 0.00000 0.01168 0.01189 1.81130 A48 1.91951 -0.00163 0.00000 -0.03508 -0.03482 1.88469 A49 3.62238 0.00299 0.00000 0.01605 0.01510 3.63748 A50 1.68963 0.00145 0.00000 0.05595 0.05570 1.74533 D1 0.01966 -0.00125 0.00000 0.05244 0.05272 0.07238 D2 -1.88377 -0.00604 0.00000 0.06737 0.06665 -1.81713 D3 1.89811 -0.00058 0.00000 0.02938 0.02828 1.92639 D4 2.82423 -0.00935 0.00000 0.04822 0.04897 2.87320 D5 0.92079 -0.01414 0.00000 0.06315 0.06290 0.98369 D6 -1.58051 -0.00867 0.00000 0.02516 0.02453 -1.55598 D7 -1.64576 -0.00889 0.00000 0.04025 0.04086 -1.60490 D8 2.73399 -0.01368 0.00000 0.05518 0.05478 2.78878 D9 0.23269 -0.00821 0.00000 0.01719 0.01642 0.24911 D10 -1.02899 0.00133 0.00000 -0.04542 -0.04595 -1.07494 D11 2.30564 0.00837 0.00000 0.08104 0.08228 2.38792 D12 2.51399 0.01016 0.00000 -0.03760 -0.03866 2.47533 D13 -0.43456 0.01720 0.00000 0.08886 0.08957 -0.34499 D14 0.85555 0.00269 0.00000 -0.02633 -0.02713 0.82842 D15 -2.09300 0.00973 0.00000 0.10013 0.10110 -1.99190 D16 0.52563 0.00079 0.00000 -0.02628 -0.02628 0.49935 D17 -2.87885 0.00410 0.00000 -0.08499 -0.08533 -2.96418 D18 2.61085 0.00313 0.00000 -0.04215 -0.04218 2.56868 D19 -0.79363 0.00645 0.00000 -0.10085 -0.10123 -0.89485 D20 -1.35467 0.00231 0.00000 -0.00367 -0.00286 -1.35753 D21 1.52404 0.00562 0.00000 -0.06237 -0.06191 1.46213 D22 0.58626 -0.00019 0.00000 0.07251 0.06997 0.65623 D23 -1.25367 -0.00392 0.00000 0.06267 0.06336 -1.19031 D24 2.93285 -0.00261 0.00000 0.11718 0.11739 3.05025 D25 2.62962 0.00624 0.00000 0.05791 0.05469 2.68431 D26 0.78968 0.00251 0.00000 0.04807 0.04808 0.83777 D27 -1.30698 0.00383 0.00000 0.10259 0.10212 -1.20486 D28 -1.76315 0.00666 0.00000 0.06005 0.05741 -1.70574 D29 2.68010 0.00293 0.00000 0.05022 0.05080 2.73091 D30 0.58344 0.00424 0.00000 0.10473 0.10483 0.68828 D31 1.81844 -0.00457 0.00000 0.00777 0.00717 1.82561 D32 0.12881 -0.00602 0.00000 -0.04818 -0.04852 0.08028 D33 -1.46227 -0.01115 0.00000 -0.07829 -0.07723 -1.53951 D34 -1.79068 -0.00811 0.00000 -0.02154 -0.02194 -1.81262 D35 2.80288 -0.00956 0.00000 -0.07748 -0.07764 2.72523 D36 1.21180 -0.01470 0.00000 -0.10760 -0.10635 1.10545 D37 0.17416 -0.00757 0.00000 -0.00815 -0.00774 0.16643 D38 -1.51547 -0.00902 0.00000 -0.06410 -0.06343 -1.57890 D39 -3.10654 -0.01416 0.00000 -0.09421 -0.09214 3.08450 D40 -1.18999 0.00643 0.00000 0.02294 0.02284 -1.16715 D41 1.66178 0.00665 0.00000 0.04337 0.04339 1.70517 D42 2.75950 0.00528 0.00000 0.06595 0.06549 2.82500 D43 -0.67191 0.00549 0.00000 0.08638 0.08605 -0.58586 D44 0.97314 0.00380 0.00000 -0.00114 -0.00188 0.97126 D45 -2.45828 0.00402 0.00000 0.01929 0.01867 -2.43961 D46 -1.98694 0.00733 0.00000 0.04820 0.05072 -1.93622 D47 0.21076 0.00737 0.00000 0.07428 0.07375 0.28451 D48 2.22774 0.00652 0.00000 0.03731 0.03762 2.26536 D49 2.63043 0.00408 0.00000 0.04239 0.04574 2.67616 D50 -1.45506 0.00412 0.00000 0.06847 0.06876 -1.38629 D51 0.56192 0.00327 0.00000 0.03150 0.03263 0.59455 D52 0.09987 0.00902 0.00000 0.04796 0.04990 0.14977 D53 2.29757 0.00907 0.00000 0.07404 0.07293 2.37050 D54 -1.96864 0.00822 0.00000 0.03707 0.03680 -1.93184 D55 0.15204 -0.00058 0.00000 -0.00954 -0.01025 0.14180 D56 -2.68316 -0.00170 0.00000 -0.03112 -0.03187 -2.71503 D57 -2.69577 -0.00460 0.00000 0.05673 0.05659 -2.63918 D58 0.75222 -0.00572 0.00000 0.03516 0.03497 0.78719 D59 0.67953 -0.00646 0.00000 0.20451 0.20208 0.88161 D60 -2.16268 -0.00812 0.00000 0.31802 0.31110 -1.85157 D61 -2.60734 0.00244 0.00000 -0.06481 -0.06085 -2.66819 D62 -0.75893 0.00665 0.00000 -0.06046 -0.05823 -0.81716 D63 1.20931 0.00626 0.00000 -0.09324 -0.09166 1.11765 D64 0.11012 0.00714 0.00000 -0.25091 -0.25092 -0.14081 D65 1.95853 0.01136 0.00000 -0.24656 -0.24831 1.71022 D66 -2.35642 0.01097 0.00000 -0.27934 -0.28173 -2.63815 D67 -0.28762 0.00353 0.00000 -0.26950 -0.26887 -0.55648 D68 3.07107 -0.00023 0.00000 -0.45581 -0.45474 2.61633 D69 2.08956 -0.00169 0.00000 0.26311 0.26292 2.35248 D70 -0.20301 0.00164 0.00000 0.22780 0.22930 0.02629 D71 -2.15378 -0.00019 0.00000 0.28803 0.28981 -1.86397 D72 -1.32297 0.00248 0.00000 0.49572 0.49481 -0.82816 D73 2.66765 0.00581 0.00000 0.46041 0.46118 3.12883 D74 0.71688 0.00398 0.00000 0.52064 0.52170 1.23858 D75 0.35678 -0.00235 0.00000 -0.07529 -0.07631 0.28047 D76 -1.81702 -0.00130 0.00000 -0.10073 -0.10263 -1.91965 D77 2.59620 -0.00480 0.00000 -0.10628 -0.10727 2.48893 D78 2.73670 -0.00452 0.00000 -0.06378 -0.06247 2.67423 D79 0.56290 -0.00347 0.00000 -0.08922 -0.08879 0.47411 D80 -1.30707 -0.00697 0.00000 -0.09477 -0.09343 -1.40049 D81 -1.61231 -0.00236 0.00000 -0.08616 -0.08559 -1.69790 D82 2.49707 -0.00131 0.00000 -0.11159 -0.11191 2.38516 D83 0.62711 -0.00481 0.00000 -0.11714 -0.11655 0.51056 Item Value Threshold Converged? Maximum Force 0.017203 0.000450 NO RMS Force 0.005536 0.000300 NO Maximum Displacement 0.935350 0.001800 NO RMS Displacement 0.100579 0.001200 NO Predicted change in Energy= 6.384012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092651 0.642902 1.283578 2 6 0 1.557671 1.290484 -0.103114 3 6 0 1.346605 -1.309655 0.025564 4 6 0 1.924109 -0.608112 1.349678 5 1 0 0.595367 1.262756 2.046701 6 1 0 0.126446 0.034897 1.092097 7 1 0 2.954081 -0.095901 1.138276 8 1 0 2.533058 -1.212655 2.046184 9 6 0 2.597559 0.364269 -0.920155 10 6 0 2.585680 -0.999171 -0.794160 11 1 0 0.647052 -2.113259 0.300045 12 1 0 2.238436 2.152995 0.025647 13 1 0 3.038470 0.892060 -1.768104 14 1 0 3.396244 -1.701481 -0.967455 15 6 0 -1.102505 1.238527 -0.382225 16 8 0 -1.848963 0.365347 -1.260484 17 6 0 -1.113549 -0.835959 -1.236099 18 6 0 0.347566 -0.502382 -1.050839 19 6 0 0.310738 1.096332 -0.933126 20 1 0 0.829417 -0.690125 -2.054834 21 1 0 0.237265 1.517450 -1.967620 22 8 0 -1.678059 1.386736 0.679226 23 8 0 -1.739859 -1.868274 -1.394417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.599537 0.000000 3 C 2.336572 2.611863 0.000000 4 C 1.503573 2.418584 1.605911 0.000000 5 H 1.101757 2.355526 3.356583 2.398238 0.000000 6 H 1.157535 2.247984 2.105730 1.926500 1.624436 7 H 2.007951 2.326602 2.301153 1.169570 2.869620 8 H 2.469703 3.440431 2.345204 1.105174 3.143613 9 C 2.683062 1.614558 2.293750 2.559531 3.690296 10 C 3.040154 2.603242 1.517780 2.277420 4.141033 11 H 2.960122 3.546439 1.100225 2.235637 3.801441 12 H 2.274993 1.106322 3.575655 3.078242 2.752610 13 H 3.627817 2.263559 3.305632 3.634953 4.545207 14 H 3.983695 3.616530 2.310981 2.954952 5.071169 15 C 2.819286 2.675282 3.557761 3.945879 2.963619 16 O 3.899023 3.714908 3.830302 4.690058 4.209224 17 C 3.661027 3.597336 2.805091 3.995688 4.254618 18 C 2.704872 2.361547 1.675832 2.873874 3.573776 19 C 2.393901 1.510449 2.789423 3.274033 2.998013 20 H 3.604337 2.874435 2.231448 3.577119 4.548749 21 H 3.473731 2.295946 3.632622 4.285782 4.038302 22 O 2.931785 3.330355 4.104436 4.171876 2.655904 23 O 4.636892 4.745410 3.443060 4.747918 5.205567 6 7 8 9 10 6 H 0.000000 7 H 2.831036 0.000000 8 H 2.873751 1.499565 0.000000 9 C 3.203755 2.139159 3.360061 0.000000 10 C 3.267276 2.164700 2.848841 1.369300 0.000000 11 H 2.347967 3.177224 2.723436 3.381052 2.489329 12 H 3.175557 2.609143 3.936619 2.055007 3.275487 13 H 4.170775 3.070869 4.385665 1.091780 2.174935 14 H 4.236548 2.684679 3.172706 2.215278 1.086409 15 C 2.265540 4.533047 5.012262 3.839814 4.333554 16 O 3.089673 5.388510 5.711939 4.459528 4.663200 17 C 2.777854 4.767699 4.920672 3.913143 3.729108 18 C 2.220302 3.428028 3.856477 2.414670 2.306912 19 C 2.293935 3.563621 4.375661 2.401174 3.096096 20 H 3.304996 3.881141 4.471440 2.350653 2.183866 21 H 3.401781 4.430642 5.369800 2.828074 3.636681 22 O 2.292198 4.885250 5.134093 4.678073 5.103224 23 O 3.645258 5.620402 5.524978 4.901262 4.452633 11 12 13 14 15 11 H 0.000000 12 H 4.561658 0.000000 13 H 4.362117 2.334000 0.000000 14 H 3.055188 4.145330 2.737790 0.000000 15 C 3.841993 3.487764 4.380453 5.406004 0.000000 16 O 3.848225 4.642914 4.941873 5.645338 1.446023 17 C 2.662883 4.664939 4.528613 4.599948 2.243372 18 C 2.123560 3.432964 3.114467 3.277076 2.362311 19 C 3.454750 2.398291 2.859972 4.165247 1.523472 20 H 2.757539 3.794347 2.732295 2.965440 3.201506 21 H 4.300265 2.895120 2.877094 4.619632 2.094339 22 O 4.218991 4.043915 5.336644 6.164186 1.216514 23 O 2.937441 5.832154 5.530959 5.156517 3.329109 16 17 18 19 20 16 O 0.000000 17 C 1.408746 0.000000 18 C 2.371001 1.510116 0.000000 19 C 2.303435 2.419532 1.603465 0.000000 20 H 2.986425 2.113459 1.129351 2.172253 0.000000 21 H 2.485906 2.810401 2.220895 1.119337 2.287277 22 O 2.198845 2.987895 3.265739 2.576689 4.251573 23 O 2.240292 1.217786 2.518144 3.634093 2.902648 21 22 23 21 H 0.000000 22 O 3.269762 0.000000 23 O 3.962412 3.859910 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 -1.081845 -1.297773 0.874102 2 6 0 -1.179098 -1.129337 -0.713566 3 6 0 -1.131076 1.034866 0.747854 4 6 0 -1.965950 -0.187520 1.370516 5 1 0 -0.746182 -2.251558 1.311701 6 1 0 -0.128501 -0.750974 1.237465 7 1 0 -2.892132 -0.445715 0.704621 8 1 0 -2.749086 0.033134 2.118459 9 6 0 -2.044213 0.157146 -1.164495 10 6 0 -2.128616 1.270315 -0.371580 11 1 0 -0.554750 1.538288 1.538366 12 1 0 -1.828161 -1.886276 -1.192845 13 1 0 -2.249306 0.158296 -2.236838 14 1 0 -2.909892 2.024792 -0.345988 15 6 0 1.467169 -1.147839 -0.321063 16 8 0 2.353981 -0.012662 -0.447249 17 6 0 1.575303 1.068183 0.011008 18 6 0 0.129292 0.799081 -0.331170 19 6 0 0.215769 -0.642514 -1.027895 20 1 0 -0.114202 1.498887 -1.183469 21 1 0 0.548510 -0.495371 -2.086455 22 8 0 1.786372 -1.849330 0.620173 23 8 0 2.170057 1.990598 0.538665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3964033 0.8199790 0.6749433 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 474.9873048827 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998712 0.046113 -0.007169 -0.019920 Ang= 5.82 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) = 0.119903652892 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0025 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 -0.026021376 -0.027321263 -0.015812537 2 6 0.018497149 -0.041465755 0.004980536 3 6 0.002233504 0.028869488 -0.012486498 4 6 0.029233611 0.034931880 -0.024143958 5 1 0.031271363 0.014187488 0.011122406 6 1 -0.012046710 0.016569984 0.007729681 7 1 0.002381988 -0.006992681 -0.000725886 8 1 -0.041559955 -0.015200764 0.023626473 9 6 -0.009325561 0.008525484 -0.006576280 10 6 0.000271340 0.011235000 0.011607757 11 1 0.022173940 -0.021583155 -0.005624948 12 1 -0.021701670 0.017053368 0.001464611 13 1 0.014671282 0.002744912 0.008048034 14 1 -0.004054704 -0.002427854 -0.012219539 15 6 0.004840244 -0.031535432 -0.004477072 16 8 -0.007270568 -0.008979182 0.011184841 17 6 0.002364137 0.003501971 0.004665914 18 6 -0.011700966 -0.005135926 -0.004104507 19 6 -0.000331488 -0.005029173 0.004433298 20 1 -0.007439351 -0.007260077 -0.001677110 21 1 0.012861566 0.006413316 0.002262433 22 8 0.000302178 0.029716614 -0.000527033 23 8 0.000350050 -0.000818244 -0.002750619 ------------------------------------------------------------------- Cartesian Forces: Max 0.041559955 RMS 0.015796683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015447616 RMS 0.005759884 Search for a saddle point. Step number 54 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 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00366 0.00822 0.00989 0.01164 0.01422 Eigenvalues --- 0.01632 0.01814 0.02489 0.02670 0.02967 Eigenvalues --- 0.03201 0.03716 0.03821 0.04043 0.04116 Eigenvalues --- 0.04355 0.04595 0.04860 0.04989 0.05094 Eigenvalues --- 0.05338 0.05974 0.06782 0.07222 0.07438 Eigenvalues --- 0.07999 0.08837 0.09225 0.09510 0.10123 Eigenvalues --- 0.11599 0.12209 0.13003 0.14156 0.16310 Eigenvalues --- 0.16488 0.18681 0.22124 0.24891 0.26537 Eigenvalues --- 0.27775 0.29221 0.31166 0.31850 0.32290 Eigenvalues --- 0.33998 0.34980 0.37352 0.37717 0.37979 Eigenvalues --- 0.38269 0.39594 0.39971 0.40382 0.41414 Eigenvalues --- 0.41787 0.42112 0.42821 0.48251 0.61161 Eigenvalues --- 0.76417 1.34076 1.35415 Eigenvectors required to have negative eigenvalues: D13 D36 D39 D15 D11 1 0.34421 -0.29195 -0.25456 0.25400 0.23208 D33 D5 D35 D8 D4 1 -0.21870 -0.21183 -0.16877 -0.16369 -0.16231 RFO step: Lambda0=5.757844359D-02 Lambda=-3.26906870D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06801934 RMS(Int)= 0.02938603 Iteration 2 RMS(Cart)= 0.01994074 RMS(Int)= 0.00323510 Iteration 3 RMS(Cart)= 0.00079331 RMS(Int)= 0.00312932 Iteration 4 RMS(Cart)= 0.00000385 RMS(Int)= 0.00312932 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00312932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02269 -0.01042 0.00000 -0.00875 -0.00580 3.01688 R2 2.84134 -0.00782 0.00000 -0.02561 -0.02515 2.81619 R3 2.08202 0.00157 0.00000 0.00290 0.00290 2.08492 R4 2.18742 0.00007 0.00000 0.01425 0.01425 2.20168 R5 3.05107 -0.00664 0.00000 0.01361 0.01408 3.06516 R6 2.09064 0.00011 0.00000 0.00111 0.00111 2.09176 R7 2.85433 -0.00165 0.00000 -0.00097 -0.00215 2.85219 R8 3.03473 0.00114 0.00000 0.01223 0.01498 3.04971 R9 2.86819 0.00017 0.00000 -0.00591 -0.00670 2.86149 R10 2.07912 0.00026 0.00000 -0.00280 -0.00280 2.07632 R11 3.16686 -0.00741 0.00000 0.07394 0.07234 3.23921 R12 2.21017 -0.00083 0.00000 0.02986 0.02986 2.24003 R13 2.08848 0.00031 0.00000 -0.00086 -0.00086 2.08762 R14 2.58760 -0.00299 0.00000 0.00418 0.00430 2.59190 R15 2.06317 0.00100 0.00000 -0.00039 -0.00039 2.06277 R16 2.05301 0.00049 0.00000 0.00069 0.00069 2.05370 R17 2.73259 0.00600 0.00000 -0.03359 -0.03347 2.69912 R18 2.87894 -0.00253 0.00000 -0.00330 -0.00327 2.87568 R19 2.29888 0.00302 0.00000 0.00360 0.00360 2.30248 R20 2.66215 0.00135 0.00000 0.00231 0.00183 2.66398 R21 2.85371 -0.00169 0.00000 -0.01010 -0.01029 2.84341 R22 2.30128 0.00087 0.00000 0.00229 0.00229 2.30358 R23 3.03011 -0.00406 0.00000 -0.01768 -0.02037 3.00974 R24 2.13416 -0.00048 0.00000 -0.00831 -0.00831 2.12585 R25 2.11524 -0.00052 0.00000 -0.00359 -0.00359 2.11165 A1 1.78667 -0.00450 0.00000 -0.02642 -0.02851 1.75816 A2 2.09893 0.00206 0.00000 0.01531 0.01173 2.11066 A3 1.88800 -0.00146 0.00000 -0.02909 -0.02564 1.86237 A4 2.32849 -0.00041 0.00000 0.04957 0.04895 2.37744 A5 1.60263 0.00823 0.00000 -0.00998 -0.00923 1.59340 A6 1.60414 -0.00002 0.00000 -0.04831 -0.04742 1.55672 A7 1.97545 0.01007 0.00000 0.03030 0.02985 2.00530 A8 1.97537 -0.00127 0.00000 0.00639 0.00534 1.98071 A9 1.75621 -0.00282 0.00000 -0.00258 -0.00073 1.75548 A10 1.68083 0.00049 0.00000 -0.02752 -0.02720 1.65363 A11 1.75167 -0.00163 0.00000 -0.00919 -0.00910 1.74256 A12 2.30791 -0.00115 0.00000 0.00755 0.00652 2.31443 A13 1.63321 0.00386 0.00000 0.01652 0.01530 1.64851 A14 1.91987 0.00164 0.00000 0.01414 0.01183 1.93170 A15 2.13358 -0.00388 0.00000 0.00511 0.00771 2.14129 A16 2.50349 -0.00627 0.00000 0.03054 0.02881 2.53229 A17 1.61204 0.00106 0.00000 -0.02707 -0.02603 1.58602 A18 1.70423 0.00117 0.00000 -0.04485 -0.04456 1.65967 A19 1.69951 0.00727 0.00000 -0.00030 -0.00463 1.69488 A20 2.47759 -0.01216 0.00000 0.08947 0.07585 2.55343 A21 1.93796 -0.00498 0.00000 -0.03491 -0.03130 1.90667 A22 2.07010 0.00347 0.00000 -0.02222 -0.03560 2.03451 A23 1.43866 0.00691 0.00000 -0.08928 -0.08220 1.35646 A24 2.11655 -0.00281 0.00000 -0.01092 -0.01166 2.10488 A25 1.95607 0.00362 0.00000 0.00785 0.00784 1.96390 A26 2.16075 0.00069 0.00000 0.01006 0.01035 2.17110 A27 1.83430 0.00121 0.00000 -0.01181 -0.01417 1.82013 A28 2.16881 0.00119 0.00000 0.00946 0.00988 2.17869 A29 2.24277 -0.00216 0.00000 -0.00575 -0.00400 2.23877 A30 1.77509 0.00178 0.00000 0.05030 0.04428 1.81938 A31 1.93829 0.00364 0.00000 0.03792 0.03699 1.97529 A32 2.44304 -0.00297 0.00000 -0.01617 -0.01971 2.42332 A33 1.80795 0.00194 0.00000 0.04910 0.04252 1.85047 A34 1.89531 -0.00232 0.00000 0.02113 0.01350 1.90881 A35 2.03996 0.00179 0.00000 -0.02088 -0.02017 2.01979 A36 2.34734 0.00057 0.00000 -0.00411 -0.00366 2.34367 A37 2.15219 -0.00239 0.00000 -0.00648 -0.00351 2.14868 A38 2.03401 -0.00456 0.00000 -0.03581 -0.03684 1.99717 A39 1.80964 0.00187 0.00000 -0.01293 -0.01332 1.79632 A40 1.77933 0.00499 0.00000 0.00962 0.00608 1.78541 A41 1.84111 0.00057 0.00000 0.01863 0.01816 1.85928 A42 1.81400 0.00006 0.00000 0.04163 0.04314 1.85714 A43 2.15928 -0.00313 0.00000 -0.03034 -0.03048 2.12880 A44 1.72090 0.00396 0.00000 0.00442 0.00369 1.72459 A45 2.11028 -0.00277 0.00000 -0.00186 -0.00131 2.10897 A46 1.71218 0.00113 0.00000 0.00536 0.00475 1.71693 A47 1.81130 0.00370 0.00000 0.01062 0.01025 1.82156 A48 1.88469 -0.00221 0.00000 0.02259 0.02278 1.90747 A49 3.63748 0.00229 0.00000 -0.03521 -0.03593 3.60155 A50 1.74533 -0.00053 0.00000 -0.08150 -0.07588 1.66944 D1 0.07238 -0.00264 0.00000 0.03540 0.03684 0.10923 D2 -1.81713 -0.00846 0.00000 0.04777 0.04969 -1.76743 D3 1.92639 -0.00268 0.00000 0.03339 0.03575 1.96214 D4 2.87320 -0.00957 0.00000 0.13590 0.13317 3.00637 D5 0.98369 -0.01538 0.00000 0.14826 0.14602 1.12971 D6 -1.55598 -0.00960 0.00000 0.13389 0.13208 -1.42390 D7 -1.60490 -0.00959 0.00000 0.06299 0.06232 -1.54257 D8 2.78878 -0.01541 0.00000 0.07535 0.07518 2.86395 D9 0.24911 -0.00963 0.00000 0.06097 0.06123 0.31034 D10 -1.07494 0.00403 0.00000 -0.01642 -0.01746 -1.09240 D11 2.38792 0.00768 0.00000 -0.29424 -0.30446 2.08346 D12 2.47533 0.01180 0.00000 -0.12271 -0.12142 2.35392 D13 -0.34499 0.01545 0.00000 -0.40053 -0.40842 -0.75341 D14 0.82842 0.00403 0.00000 -0.05169 -0.04854 0.77988 D15 -1.99190 0.00768 0.00000 -0.32951 -0.33554 -2.32745 D16 0.49935 0.00028 0.00000 -0.02855 -0.02691 0.47244 D17 -2.96418 0.00519 0.00000 -0.00447 -0.00359 -2.96777 D18 2.56868 0.00271 0.00000 -0.02543 -0.02547 2.54320 D19 -0.89485 0.00762 0.00000 -0.00135 -0.00215 -0.89701 D20 -1.35753 0.00110 0.00000 -0.03062 -0.03086 -1.38839 D21 1.46213 0.00601 0.00000 -0.00654 -0.00754 1.45459 D22 0.65623 -0.00274 0.00000 -0.05008 -0.05150 0.60474 D23 -1.19031 -0.00599 0.00000 -0.04953 -0.04962 -1.23993 D24 3.05025 -0.00485 0.00000 -0.08040 -0.08057 2.96968 D25 2.68431 0.00661 0.00000 -0.02148 -0.02283 2.66148 D26 0.83777 0.00336 0.00000 -0.02094 -0.02095 0.81682 D27 -1.20486 0.00450 0.00000 -0.05181 -0.05190 -1.25676 D28 -1.70574 0.00508 0.00000 -0.06669 -0.06798 -1.77371 D29 2.73091 0.00183 0.00000 -0.06615 -0.06610 2.66481 D30 0.68828 0.00297 0.00000 -0.09702 -0.09704 0.59123 D31 1.82561 -0.00503 0.00000 0.02603 0.03206 1.85767 D32 0.08028 -0.00450 0.00000 0.10754 0.10794 0.18823 D33 -1.53951 -0.01148 0.00000 0.24454 0.23433 -1.30518 D34 -1.81262 -0.00867 0.00000 0.09262 0.09773 -1.71490 D35 2.72523 -0.00815 0.00000 0.17412 0.17361 2.89884 D36 1.10545 -0.01513 0.00000 0.31113 0.29999 1.40544 D37 0.16643 -0.00829 0.00000 0.04704 0.05229 0.21872 D38 -1.57890 -0.00777 0.00000 0.12855 0.12818 -1.45072 D39 3.08450 -0.01475 0.00000 0.26555 0.25456 -2.94413 D40 -1.16715 0.00659 0.00000 0.00907 0.00626 -1.16089 D41 1.70517 0.00704 0.00000 -0.02094 -0.02284 1.68234 D42 2.82500 0.00394 0.00000 -0.08988 -0.09252 2.73248 D43 -0.58586 0.00439 0.00000 -0.11990 -0.12161 -0.70748 D44 0.97126 0.00314 0.00000 0.01296 0.01257 0.98382 D45 -2.43961 0.00359 0.00000 -0.01706 -0.01653 -2.45613 D46 -1.93622 0.00756 0.00000 -0.02739 -0.02691 -1.96313 D47 0.28451 0.00757 0.00000 -0.06203 -0.06364 0.22087 D48 2.26536 0.00667 0.00000 -0.03703 -0.03750 2.22786 D49 2.67616 0.00270 0.00000 -0.03026 -0.02910 2.64706 D50 -1.38629 0.00272 0.00000 -0.06490 -0.06583 -1.45212 D51 0.59455 0.00181 0.00000 -0.03991 -0.03969 0.55487 D52 0.14977 0.00863 0.00000 -0.04249 -0.04326 0.10651 D53 2.37050 0.00864 0.00000 -0.07713 -0.07999 2.29051 D54 -1.93184 0.00774 0.00000 -0.05213 -0.05385 -1.98569 D55 0.14180 0.00060 0.00000 0.01080 0.01002 0.15182 D56 -2.71503 -0.00062 0.00000 0.03941 0.03766 -2.67737 D57 -2.63918 -0.00534 0.00000 -0.01509 -0.01500 -2.65417 D58 0.78719 -0.00656 0.00000 0.01352 0.01264 0.79983 D59 0.88161 -0.00654 0.00000 -0.15700 -0.15751 0.72410 D60 -1.85157 -0.00901 0.00000 -0.25472 -0.26035 -2.11193 D61 -2.66819 0.00216 0.00000 0.06046 0.06286 -2.60532 D62 -0.81716 0.00687 0.00000 0.05961 0.06058 -0.75657 D63 1.11765 0.00580 0.00000 0.08783 0.08895 1.20660 D64 -0.14081 0.00967 0.00000 0.24358 0.24336 0.10255 D65 1.71022 0.01438 0.00000 0.24272 0.24108 1.95130 D66 -2.63815 0.01331 0.00000 0.27094 0.26945 -2.36870 D67 -0.55648 0.00501 0.00000 0.19574 0.19462 -0.36187 D68 2.61633 0.00369 0.00000 0.30003 0.29873 2.91507 D69 2.35248 -0.00384 0.00000 -0.20089 -0.20139 2.15109 D70 0.02629 -0.00032 0.00000 -0.15178 -0.15028 -0.12400 D71 -1.86397 -0.00237 0.00000 -0.20627 -0.20577 -2.06974 D72 -0.82816 -0.00217 0.00000 -0.33159 -0.33296 -1.16112 D73 3.12883 0.00135 0.00000 -0.28248 -0.28185 2.84698 D74 1.23858 -0.00070 0.00000 -0.33696 -0.33733 0.90124 D75 0.28047 -0.00197 0.00000 0.04520 0.04335 0.32382 D76 -1.91965 -0.00014 0.00000 0.07427 0.07296 -1.84669 D77 2.48893 -0.00402 0.00000 0.05506 0.05394 2.54288 D78 2.67423 -0.00440 0.00000 0.01494 0.01425 2.68848 D79 0.47411 -0.00257 0.00000 0.04401 0.04386 0.51797 D80 -1.40049 -0.00645 0.00000 0.02480 0.02485 -1.37565 D81 -1.69790 -0.00208 0.00000 0.05125 0.05055 -1.64736 D82 2.38516 -0.00025 0.00000 0.08032 0.08015 2.46532 D83 0.51056 -0.00413 0.00000 0.06111 0.06114 0.57170 Item Value Threshold Converged? Maximum Force 0.015448 0.000450 NO RMS Force 0.005760 0.000300 NO Maximum Displacement 0.591385 0.001800 NO RMS Displacement 0.080901 0.001200 NO Predicted change in Energy= 3.178089D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072789 0.645836 1.305035 2 6 0 1.554812 1.255851 -0.089324 3 6 0 1.340098 -1.311158 0.072393 4 6 0 1.924906 -0.574243 1.383663 5 1 0 0.476598 1.247918 2.011654 6 1 0 0.127290 0.003179 1.080480 7 1 0 2.908594 0.019456 1.092138 8 1 0 2.703230 -1.116798 1.949573 9 6 0 2.582408 0.319879 -0.925341 10 6 0 2.568770 -1.042916 -0.771005 11 1 0 0.584572 -2.058397 0.351767 12 1 0 2.265417 2.097549 0.019483 13 1 0 3.020648 0.839355 -1.779521 14 1 0 3.384191 -1.745537 -0.920952 15 6 0 -1.085463 1.201519 -0.317340 16 8 0 -1.886212 0.307363 -1.091523 17 6 0 -1.104306 -0.850185 -1.281265 18 6 0 0.346957 -0.511634 -1.073303 19 6 0 0.306745 1.072963 -0.918119 20 1 0 0.867600 -0.722323 -2.048013 21 1 0 0.216808 1.540703 -1.928957 22 8 0 -1.602897 1.515209 0.740208 23 8 0 -1.698075 -1.825808 -1.707364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.596466 0.000000 3 C 2.328237 2.581044 0.000000 4 C 1.490261 2.378215 1.613838 0.000000 5 H 1.103293 2.361507 3.324941 2.410859 0.000000 6 H 1.165077 2.230572 2.052955 1.912265 1.593260 7 H 1.951372 2.181112 2.295777 1.185372 2.875626 8 H 2.486090 3.332481 2.328027 1.104721 3.248634 9 C 2.712890 1.622011 2.280151 2.561887 3.731170 10 C 3.065907 2.603291 1.514235 2.297131 4.167528 11 H 2.908600 3.481403 1.098743 2.250337 3.701162 12 H 2.276505 1.106911 3.532463 3.019174 2.809002 13 H 3.653230 2.275721 3.298262 3.633819 4.583897 14 H 4.002033 3.612003 2.313814 2.968618 5.100495 15 C 2.756617 2.650659 3.514083 3.887037 2.804710 16 O 3.822793 3.707382 3.792544 4.629082 4.012134 17 C 3.696860 3.595417 2.831960 4.044021 4.212435 18 C 2.742820 2.356084 1.714114 2.920706 3.553841 19 C 2.389912 1.509312 2.780821 3.260358 2.939903 20 H 3.627244 2.867385 2.250800 3.593915 4.529418 21 H 3.462975 2.292519 3.660640 4.285329 3.960003 22 O 2.869518 3.275136 4.134676 4.150330 2.452003 23 O 4.781346 4.764027 3.558496 4.924109 5.292267 6 7 8 9 10 6 H 0.000000 7 H 2.781376 0.000000 8 H 2.940261 1.438208 0.000000 9 C 3.186098 2.065641 3.216173 0.000000 10 C 3.237767 2.171501 2.724900 1.371574 0.000000 11 H 2.233881 3.204170 2.815724 3.358356 2.495769 12 H 3.175482 2.425435 3.774779 2.037961 3.252601 13 H 4.153350 2.988514 4.222964 1.091573 2.182714 14 H 4.203706 2.719178 3.016444 2.215586 1.086772 15 C 2.204697 4.397316 4.986750 3.821024 4.312391 16 O 2.977300 5.276498 5.686781 4.471726 4.666139 17 C 2.796944 4.742645 5.000672 3.884275 3.713354 18 C 2.225324 3.396053 3.880209 2.389675 2.304365 19 C 2.273992 3.452627 4.331495 2.397046 3.100862 20 H 3.295737 3.817911 4.416541 2.299379 2.151164 21 H 3.380636 4.322836 5.318608 2.844945 3.680714 22 O 2.322836 4.765992 5.189677 4.660433 5.121579 23 O 3.801213 5.697685 5.766053 4.851604 4.437979 11 12 13 14 15 11 H 0.000000 12 H 4.495280 0.000000 13 H 4.344401 2.321603 0.000000 14 H 3.091208 4.111616 2.747903 0.000000 15 C 3.723408 3.484926 4.373703 5.387698 0.000000 16 O 3.712773 4.655655 4.983335 5.658679 1.428312 17 C 2.641757 4.662200 4.485315 4.591088 2.266935 18 C 2.116545 3.417968 3.077749 3.281847 2.357583 19 C 3.390460 2.401098 2.856896 4.173084 1.521744 20 H 2.761186 3.765648 2.673301 2.941167 3.242044 21 H 4.276736 2.881543 2.894086 4.674159 2.099587 22 O 4.207917 3.977739 5.308764 6.185706 1.218419 23 O 3.082953 5.838150 5.419838 5.143376 3.387059 16 17 18 19 20 16 O 0.000000 17 C 1.409715 0.000000 18 C 2.378683 1.504669 0.000000 19 C 2.329221 2.412766 1.592685 0.000000 20 H 3.091700 2.119591 1.124953 2.194145 0.000000 21 H 2.577812 2.807346 2.227368 1.117435 2.357751 22 O 2.212329 3.151196 3.346467 2.567559 4.345582 23 O 2.228245 1.219000 2.512218 3.611798 2.813611 21 22 23 21 H 0.000000 22 O 3.230544 0.000000 23 O 3.879339 4.142712 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 -1.095828 -1.364517 0.768321 2 6 0 -1.180239 -1.030200 -0.790463 3 6 0 -1.130865 0.962032 0.849770 4 6 0 -1.994774 -0.315066 1.326379 5 1 0 -0.671447 -2.319805 1.121281 6 1 0 -0.154621 -0.813784 1.178476 7 1 0 -2.844270 -0.531850 0.528589 8 1 0 -2.915056 -0.103019 1.899550 9 6 0 -2.003888 0.318490 -1.155916 10 6 0 -2.092004 1.348600 -0.254625 11 1 0 -0.505754 1.336378 1.672168 12 1 0 -1.856053 -1.704781 -1.350346 13 1 0 -2.187078 0.419187 -2.227286 14 1 0 -2.873938 2.097762 -0.162926 15 6 0 1.426259 -1.144182 -0.322305 16 8 0 2.355479 -0.062921 -0.235708 17 6 0 1.595267 1.078215 0.091680 18 6 0 0.155701 0.841209 -0.276434 19 6 0 0.227493 -0.550446 -1.047660 20 1 0 -0.109858 1.617609 -1.045979 21 1 0 0.592012 -0.376698 -2.089581 22 8 0 1.672414 -2.051239 0.453068 23 8 0 2.232524 2.053433 0.450587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3611225 0.8378256 0.6623867 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 474.9147355495 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999420 -0.032482 0.003921 0.009472 Ang= -3.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.151217692302 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0032 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 -0.033610803 -0.029033024 -0.017638904 2 6 0.016640397 -0.030275900 -0.003624101 3 6 0.001911020 0.025338277 -0.016493326 4 6 0.034963334 0.031822516 -0.037976476 5 1 0.033284201 0.017870977 0.014796163 6 1 -0.012374756 0.015174968 0.009604527 7 1 0.005779102 -0.008744740 0.003922604 8 1 -0.038763770 -0.021800747 0.034508262 9 6 -0.004705138 0.006143342 -0.003604599 10 6 0.002925955 0.013058640 0.015450250 11 1 0.023304729 -0.024860373 -0.002936875 12 1 -0.022400284 0.019162607 0.002282905 13 1 0.013500156 0.002531179 0.007995131 14 1 -0.004998334 -0.003242003 -0.012861494 15 6 0.000798472 -0.019452681 0.000188516 16 8 -0.002374944 -0.009290281 0.010644961 17 6 -0.000853675 0.007294235 -0.000989314 18 6 -0.011602110 -0.004462686 0.001665007 19 6 -0.003800437 -0.006658880 0.001365358 20 1 -0.009192332 -0.006101693 -0.003804771 21 1 0.011962964 0.005173821 0.001190594 22 8 -0.000689251 0.021608766 -0.006780484 23 8 0.000295503 -0.001256319 0.003096065 ------------------------------------------------------------------- Cartesian Forces: Max 0.038763770 RMS 0.016231426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017883132 RMS 0.005321934 Search for a saddle point. Step number 55 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 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00312 0.00834 0.00988 0.01171 0.01413 Eigenvalues --- 0.01520 0.01776 0.02471 0.02513 0.02790 Eigenvalues --- 0.02997 0.03412 0.03728 0.03792 0.04019 Eigenvalues --- 0.04063 0.04578 0.04789 0.04940 0.04969 Eigenvalues --- 0.05226 0.05909 0.06753 0.07184 0.07356 Eigenvalues --- 0.07685 0.08735 0.09196 0.09488 0.10054 Eigenvalues --- 0.11572 0.12338 0.13012 0.14060 0.16408 Eigenvalues --- 0.16535 0.18584 0.22296 0.24849 0.26569 Eigenvalues --- 0.28202 0.29233 0.31435 0.32258 0.32306 Eigenvalues --- 0.33960 0.34853 0.37409 0.37719 0.37967 Eigenvalues --- 0.38276 0.39650 0.40037 0.40394 0.41466 Eigenvalues --- 0.41766 0.42645 0.42905 0.48239 0.61182 Eigenvalues --- 0.76289 1.34142 1.35409 Eigenvectors required to have negative eigenvalues: D13 D11 D15 D36 D39 1 0.40347 0.31940 0.31433 -0.29346 -0.25195 D33 D35 A20 D5 D74 1 -0.22509 -0.17099 -0.16585 -0.16113 0.13405 RFO step: Lambda0=5.570448318D-02 Lambda=-3.13036082D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.04898226 RMS(Int)= 0.01585322 Iteration 2 RMS(Cart)= 0.00812745 RMS(Int)= 0.00670127 Iteration 3 RMS(Cart)= 0.00056119 RMS(Int)= 0.00668728 Iteration 4 RMS(Cart)= 0.00002155 RMS(Int)= 0.00668725 Iteration 5 RMS(Cart)= 0.00000141 RMS(Int)= 0.00668725 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00668725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01688 -0.00438 0.00000 -0.00169 0.00709 3.02397 R2 2.81619 0.00479 0.00000 0.02755 0.02583 2.84202 R3 2.08492 0.00124 0.00000 0.00681 0.00681 2.09173 R4 2.20168 -0.00018 0.00000 0.00432 0.00432 2.20599 R5 3.06516 -0.00360 0.00000 0.01284 0.01570 3.08086 R6 2.09176 0.00042 0.00000 0.00059 0.00059 2.09235 R7 2.85219 0.00274 0.00000 0.00226 -0.00110 2.85109 R8 3.04971 0.00175 0.00000 0.00644 0.00891 3.05862 R9 2.86149 0.00053 0.00000 -0.00775 -0.01104 2.85045 R10 2.07632 0.00014 0.00000 -0.00325 -0.00325 2.07307 R11 3.23921 -0.00087 0.00000 0.06336 0.06150 3.30071 R12 2.24003 -0.00055 0.00000 0.02924 0.02924 2.26927 R13 2.08762 0.00107 0.00000 -0.00427 -0.00427 2.08334 R14 2.59190 -0.00060 0.00000 0.00633 0.00670 2.59860 R15 2.06277 0.00037 0.00000 -0.00116 -0.00116 2.06161 R16 2.05370 0.00012 0.00000 0.00084 0.00084 2.05454 R17 2.69912 0.00282 0.00000 -0.02807 -0.02906 2.67006 R18 2.87568 -0.00008 0.00000 0.00265 0.00224 2.87792 R19 2.30248 -0.00003 0.00000 0.00105 0.00105 2.30353 R20 2.66398 -0.00001 0.00000 -0.00447 -0.00510 2.65888 R21 2.84341 -0.00046 0.00000 -0.00455 -0.00383 2.83958 R22 2.30358 -0.00022 0.00000 0.00149 0.00149 2.30507 R23 3.00974 -0.00140 0.00000 -0.02556 -0.02906 2.98068 R24 2.12585 0.00019 0.00000 -0.00454 -0.00454 2.12131 R25 2.11165 0.00013 0.00000 -0.00216 -0.00216 2.10948 A1 1.75816 0.00036 0.00000 0.01436 0.00621 1.76437 A2 2.11066 0.00085 0.00000 0.00362 0.00458 2.11524 A3 1.86237 -0.00052 0.00000 0.01886 0.02676 1.88913 A4 2.37744 -0.00312 0.00000 -0.01400 -0.00885 2.36858 A5 1.59340 0.00603 0.00000 0.03317 0.03501 1.62841 A6 1.55672 0.00023 0.00000 -0.05537 -0.05653 1.50019 A7 2.00530 0.00427 0.00000 0.00246 0.00177 2.00707 A8 1.98071 -0.00029 0.00000 0.00319 0.00060 1.98130 A9 1.75548 -0.00195 0.00000 0.00745 0.01241 1.76789 A10 1.65363 0.00158 0.00000 0.00017 0.00031 1.65394 A11 1.74256 0.00019 0.00000 0.00114 0.00103 1.74360 A12 2.31443 -0.00176 0.00000 -0.01419 -0.01639 2.29804 A13 1.64851 0.00186 0.00000 0.01496 0.01157 1.66008 A14 1.93170 0.00075 0.00000 0.00824 0.00934 1.94104 A15 2.14129 -0.00069 0.00000 0.00693 0.00995 2.15124 A16 2.53229 -0.00479 0.00000 0.01232 0.01244 2.54473 A17 1.58602 0.00133 0.00000 -0.01227 -0.00885 1.57716 A18 1.65967 0.00102 0.00000 -0.03670 -0.04059 1.61908 A19 1.69488 0.00239 0.00000 -0.01823 -0.01978 1.67510 A20 2.55343 -0.00706 0.00000 0.15625 0.11778 2.67121 A21 1.90667 0.00098 0.00000 0.01136 0.01489 1.92156 A22 2.03451 0.00454 0.00000 -0.13057 -0.12401 1.91049 A23 1.35646 0.00210 0.00000 -0.07542 -0.05481 1.30165 A24 2.10488 -0.00124 0.00000 -0.00739 -0.00671 2.09817 A25 1.96390 0.00213 0.00000 0.00392 0.00352 1.96742 A26 2.17110 0.00003 0.00000 0.00669 0.00634 2.17744 A27 1.82013 0.00227 0.00000 0.00090 -0.00450 1.81563 A28 2.17869 0.00000 0.00000 0.00166 0.00410 2.18278 A29 2.23877 -0.00140 0.00000 -0.00072 0.00242 2.24119 A30 1.81938 0.00131 0.00000 0.03220 0.02867 1.84805 A31 1.97529 0.00214 0.00000 0.02025 0.02115 1.99644 A32 2.42332 -0.00245 0.00000 -0.02577 -0.02588 2.39745 A33 1.85047 0.00184 0.00000 0.02937 0.02432 1.87479 A34 1.90881 -0.00095 0.00000 0.01170 0.00916 1.91797 A35 2.01979 0.00092 0.00000 -0.01716 -0.01679 2.00300 A36 2.34367 0.00032 0.00000 -0.00404 -0.00394 2.33973 A37 2.14868 -0.00271 0.00000 -0.01965 -0.01740 2.13128 A38 1.99717 -0.00120 0.00000 -0.00157 -0.00301 1.99416 A39 1.79632 0.00136 0.00000 -0.01913 -0.02012 1.77620 A40 1.78541 0.00273 0.00000 -0.00069 -0.00349 1.78192 A41 1.85928 0.00050 0.00000 0.00999 0.00944 1.86871 A42 1.85714 -0.00050 0.00000 0.04282 0.04599 1.90313 A43 2.12880 -0.00137 0.00000 -0.03101 -0.03253 2.09627 A44 1.72459 0.00230 0.00000 -0.00455 -0.00538 1.71920 A45 2.10897 -0.00229 0.00000 0.00553 0.00712 2.11609 A46 1.71693 0.00110 0.00000 0.01367 0.01409 1.73102 A47 1.82156 0.00198 0.00000 0.00200 0.00136 1.82291 A48 1.90747 -0.00109 0.00000 0.02485 0.02481 1.93228 A49 3.60155 0.00337 0.00000 -0.00687 -0.00489 3.59666 A50 1.66944 -0.00044 0.00000 -0.09964 -0.08454 1.58490 D1 0.10923 -0.00399 0.00000 0.00487 0.00553 0.11475 D2 -1.76743 -0.00837 0.00000 0.00118 0.00370 -1.76374 D3 1.96214 -0.00342 0.00000 0.01100 0.01404 1.97618 D4 3.00637 -0.01071 0.00000 0.01537 0.01032 3.01669 D5 1.12971 -0.01509 0.00000 0.01169 0.00849 1.13820 D6 -1.42390 -0.01013 0.00000 0.02150 0.01883 -1.40507 D7 -1.54257 -0.01042 0.00000 -0.03908 -0.04019 -1.58276 D8 2.86395 -0.01480 0.00000 -0.04276 -0.04202 2.82193 D9 0.31034 -0.00985 0.00000 -0.03295 -0.03167 0.27867 D10 -1.09240 0.00478 0.00000 0.01225 0.00910 -1.08330 D11 2.08346 0.01060 0.00000 -0.33619 -0.35809 1.72537 D12 2.35392 0.01206 0.00000 -0.00627 -0.00058 2.35334 D13 -0.75341 0.01788 0.00000 -0.35471 -0.36777 -1.12118 D14 0.77988 0.00552 0.00000 0.03952 0.04475 0.82463 D15 -2.32745 0.01134 0.00000 -0.30892 -0.32244 -2.64989 D16 0.47244 0.00177 0.00000 -0.00567 -0.00266 0.46977 D17 -2.96777 0.00492 0.00000 0.00649 0.00933 -2.95844 D18 2.54320 0.00383 0.00000 -0.00103 -0.00118 2.54202 D19 -0.89701 0.00698 0.00000 0.01113 0.01081 -0.88619 D20 -1.38839 0.00255 0.00000 -0.01562 -0.01807 -1.40646 D21 1.45459 0.00569 0.00000 -0.00346 -0.00608 1.44852 D22 0.60474 0.00007 0.00000 -0.00755 -0.00821 0.59653 D23 -1.23993 -0.00240 0.00000 -0.01072 -0.01101 -1.25094 D24 2.96968 -0.00162 0.00000 -0.04158 -0.04219 2.92749 D25 2.66148 0.00408 0.00000 -0.00240 -0.00228 2.65920 D26 0.81682 0.00161 0.00000 -0.00558 -0.00509 0.81173 D27 -1.25676 0.00239 0.00000 -0.03644 -0.03627 -1.29303 D28 -1.77371 0.00575 0.00000 -0.00728 -0.00796 -1.78167 D29 2.66481 0.00328 0.00000 -0.01046 -0.01076 2.65404 D30 0.59123 0.00406 0.00000 -0.04132 -0.04194 0.54929 D31 1.85767 -0.00666 0.00000 -0.00987 0.00479 1.86246 D32 0.18823 -0.00622 0.00000 0.08977 0.08933 0.27756 D33 -1.30518 -0.01054 0.00000 0.21257 0.18379 -1.12138 D34 -1.71490 -0.01094 0.00000 0.03257 0.04737 -1.66753 D35 2.89884 -0.01050 0.00000 0.13222 0.13190 3.03075 D36 1.40544 -0.01482 0.00000 0.25501 0.22637 1.63181 D37 0.21872 -0.00937 0.00000 -0.00576 0.00655 0.22527 D38 -1.45072 -0.00894 0.00000 0.09388 0.09109 -1.35964 D39 -2.94413 -0.01326 0.00000 0.21667 0.18555 -2.75858 D40 -1.16089 0.00142 0.00000 -0.01454 -0.01723 -1.17812 D41 1.68234 0.00397 0.00000 -0.00888 -0.01060 1.67174 D42 2.73248 0.00344 0.00000 -0.08725 -0.08985 2.64263 D43 -0.70748 0.00599 0.00000 -0.08159 -0.08322 -0.79070 D44 0.98382 0.00100 0.00000 -0.00781 -0.00738 0.97644 D45 -2.45613 0.00355 0.00000 -0.00215 -0.00076 -2.45689 D46 -1.96313 0.00705 0.00000 0.01377 0.01177 -1.95136 D47 0.22087 0.00723 0.00000 -0.00900 -0.01405 0.20682 D48 2.22786 0.00690 0.00000 0.02971 0.02708 2.25494 D49 2.64706 0.00402 0.00000 0.00332 0.00293 2.64999 D50 -1.45212 0.00420 0.00000 -0.01944 -0.02289 -1.47501 D51 0.55487 0.00388 0.00000 0.01926 0.01825 0.57311 D52 0.10651 0.00849 0.00000 -0.00123 -0.00354 0.10297 D53 2.29051 0.00867 0.00000 -0.02400 -0.02936 2.26115 D54 -1.98569 0.00835 0.00000 0.01471 0.01177 -1.97391 D55 0.15182 -0.00030 0.00000 0.00025 0.00041 0.15222 D56 -2.67737 -0.00333 0.00000 -0.00625 -0.00685 -2.68422 D57 -2.65417 -0.00416 0.00000 -0.01250 -0.01221 -2.66638 D58 0.79983 -0.00720 0.00000 -0.01900 -0.01947 0.78036 D59 0.72410 -0.00603 0.00000 -0.13722 -0.13749 0.58660 D60 -2.11193 -0.00763 0.00000 -0.19024 -0.19270 -2.30463 D61 -2.60532 0.00353 0.00000 0.07356 0.07526 -2.53007 D62 -0.75657 0.00665 0.00000 0.06717 0.06742 -0.68915 D63 1.20660 0.00638 0.00000 0.09881 0.09922 1.30583 D64 0.10255 0.00761 0.00000 0.16908 0.16935 0.27190 D65 1.95130 0.01073 0.00000 0.16269 0.16151 2.11281 D66 -2.36870 0.01046 0.00000 0.19433 0.19331 -2.17539 D67 -0.36187 0.00338 0.00000 0.14700 0.14630 -0.21557 D68 2.91507 0.00157 0.00000 0.20563 0.20472 3.11978 D69 2.15109 -0.00067 0.00000 -0.11973 -0.12060 2.03049 D70 -0.12400 0.00053 0.00000 -0.10022 -0.09860 -0.22260 D71 -2.06974 -0.00020 0.00000 -0.15057 -0.15142 -2.22115 D72 -1.16112 0.00164 0.00000 -0.19466 -0.19575 -1.35687 D73 2.84698 0.00284 0.00000 -0.17514 -0.17375 2.67324 D74 0.90124 0.00211 0.00000 -0.22550 -0.22656 0.67468 D75 0.32382 -0.00180 0.00000 0.01109 0.00870 0.33252 D76 -1.84669 -0.00134 0.00000 0.04104 0.04043 -1.80626 D77 2.54288 -0.00367 0.00000 0.02637 0.02562 2.56849 D78 2.68848 -0.00401 0.00000 -0.01711 -0.01967 2.66881 D79 0.51797 -0.00354 0.00000 0.01284 0.01205 0.53002 D80 -1.37565 -0.00587 0.00000 -0.00183 -0.00276 -1.37840 D81 -1.64736 -0.00253 0.00000 0.00863 0.00608 -1.64128 D82 2.46532 -0.00207 0.00000 0.03857 0.03780 2.50312 D83 0.57170 -0.00440 0.00000 0.02390 0.02300 0.59469 Item Value Threshold Converged? Maximum Force 0.017883 0.000450 NO RMS Force 0.005322 0.000300 NO Maximum Displacement 0.303111 0.001800 NO RMS Displacement 0.052997 0.001200 NO Predicted change in Energy= 2.187159D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053831 0.638274 1.310609 2 6 0 1.537027 1.239499 -0.091439 3 6 0 1.350692 -1.317928 0.096720 4 6 0 1.926398 -0.581907 1.418288 5 1 0 0.439109 1.236968 2.009823 6 1 0 0.085825 0.012573 1.125696 7 1 0 2.871034 0.101744 1.131387 8 1 0 2.808244 -1.129817 1.789173 9 6 0 2.581884 0.301469 -0.919879 10 6 0 2.576506 -1.062387 -0.744308 11 1 0 0.559471 -2.033099 0.353542 12 1 0 2.238297 2.090223 0.010730 13 1 0 3.026523 0.817091 -1.772301 14 1 0 3.393889 -1.764995 -0.886669 15 6 0 -1.080814 1.188359 -0.303618 16 8 0 -1.900358 0.246363 -0.964963 17 6 0 -1.094143 -0.861038 -1.286485 18 6 0 0.354439 -0.512847 -1.090776 19 6 0 0.299118 1.055684 -0.934092 20 1 0 0.886375 -0.766935 -2.046078 21 1 0 0.198564 1.548675 -1.930561 22 8 0 -1.557361 1.635458 0.725416 23 8 0 -1.679070 -1.773648 -1.845850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.600215 0.000000 3 C 2.321288 2.571100 0.000000 4 C 1.503931 2.397582 1.618550 0.000000 5 H 1.106896 2.370808 3.319404 2.422860 0.000000 6 H 1.167361 2.256713 2.104498 1.956201 1.551011 7 H 1.903211 2.137607 2.323241 1.200845 2.823941 8 H 2.536362 3.281212 2.241482 1.102458 3.356063 9 C 2.724603 1.630319 2.274149 2.583997 3.748306 10 C 3.071395 2.608722 1.508393 2.308749 4.176211 11 H 2.880382 3.444346 1.097022 2.260117 3.667573 12 H 2.280527 1.107226 3.522887 3.036244 2.821612 13 H 3.664400 2.285240 3.295444 3.653399 4.601681 14 H 4.009938 3.620401 2.311185 2.977592 5.111964 15 C 2.732221 2.626923 3.514821 3.891288 2.768490 16 O 3.749541 3.683067 3.760785 4.583664 3.912001 17 C 3.688716 3.572597 2.845913 4.064157 4.197397 18 C 2.753340 2.338355 1.746660 2.961625 3.561283 19 C 2.404684 1.508731 2.793280 3.295972 2.952812 20 H 3.642801 2.875715 2.260700 3.621838 4.545988 21 H 3.473543 2.295527 3.695224 4.328923 3.960007 22 O 2.855723 3.224791 4.192197 4.187285 2.407154 23 O 4.821758 4.743447 3.627770 5.007418 5.330732 6 7 8 9 10 6 H 0.000000 7 H 2.786642 0.000000 8 H 3.026024 1.397629 0.000000 9 C 3.240086 2.081152 3.072261 0.000000 10 C 3.294836 2.227146 2.544951 1.375121 0.000000 11 H 2.237261 3.241284 2.816724 3.340952 2.493187 12 H 3.192635 2.368602 3.722413 2.045416 3.259358 13 H 4.206346 2.994546 4.064750 1.090959 2.189000 14 H 4.260593 2.798328 2.811861 2.220524 1.087217 15 C 2.187797 4.342473 4.987833 3.818600 4.316949 16 O 2.893171 5.213615 5.625840 4.482808 4.669457 17 C 2.823852 4.742962 4.975996 3.872854 3.715933 18 C 2.293680 3.413061 3.833526 2.377778 2.315084 19 C 2.318686 3.433796 4.299802 2.404176 3.115884 20 H 3.362835 3.845746 4.305161 2.298818 2.153703 21 H 3.422430 4.314074 5.274578 2.873537 3.725513 22 O 2.343937 4.704017 5.276062 4.649718 5.150467 23 O 3.890440 5.751912 5.810671 4.829003 4.453000 11 12 13 14 15 11 H 0.000000 12 H 4.465172 0.000000 13 H 4.327717 2.328383 0.000000 14 H 3.105467 4.123521 2.754354 0.000000 15 C 3.674260 3.453790 4.377794 5.393071 0.000000 16 O 3.603493 4.634681 5.025105 5.663987 1.412936 17 C 2.607270 4.636579 4.475714 4.595587 2.272936 18 C 2.106955 3.396794 3.061575 3.293599 2.360862 19 C 3.356541 2.392357 2.863260 4.187611 1.522929 20 H 2.732803 3.771141 2.676626 2.937343 3.275541 21 H 4.263389 2.867473 2.925340 4.720193 2.100852 22 O 4.251773 3.889037 5.283967 6.219066 1.218977 23 O 3.148922 5.807078 5.372145 5.162850 3.392621 16 17 18 19 20 16 O 0.000000 17 C 1.407018 0.000000 18 C 2.382507 1.502640 0.000000 19 C 2.343854 2.395659 1.577308 0.000000 20 H 3.156178 2.123272 1.122549 2.214345 0.000000 21 H 2.652144 2.809384 2.231458 1.116289 2.418362 22 O 2.214636 3.239570 3.401286 2.556682 4.407325 23 O 2.214808 1.219789 2.508967 3.570666 2.763163 21 22 23 21 H 0.000000 22 O 3.185125 0.000000 23 O 3.817134 4.271794 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 -1.076688 -1.380520 0.745825 2 6 0 -1.145339 -1.007302 -0.808744 3 6 0 -1.158387 0.935730 0.875004 4 6 0 -2.014588 -0.360271 1.329984 5 1 0 -0.631517 -2.334715 1.087224 6 1 0 -0.130640 -0.871330 1.202388 7 1 0 -2.812552 -0.646947 0.479631 8 1 0 -2.991820 -0.035295 1.723461 9 6 0 -1.990844 0.342565 -1.156479 10 6 0 -2.107927 1.345526 -0.223035 11 1 0 -0.502324 1.281795 1.683259 12 1 0 -1.800093 -1.679789 -1.396120 13 1 0 -2.169596 0.464146 -2.225805 14 1 0 -2.898682 2.084722 -0.121373 15 6 0 1.430859 -1.125444 -0.308773 16 8 0 2.339448 -0.069432 -0.072783 17 6 0 1.583115 1.099728 0.129023 18 6 0 0.155287 0.860847 -0.273680 19 6 0 0.256296 -0.505964 -1.054400 20 1 0 -0.124292 1.674609 -0.994613 21 1 0 0.639274 -0.341720 -2.089993 22 8 0 1.648785 -2.132086 0.343213 23 8 0 2.240711 2.098413 0.370019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3431366 0.8445640 0.6564604 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 474.6095937724 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008011 0.002790 -0.001357 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.171950951014 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0037 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 -0.034330233 -0.035536693 -0.010410314 2 6 0.020014208 -0.030324639 -0.003069718 3 6 -0.001007781 0.029062038 -0.017738110 4 6 0.021752052 0.044398714 -0.059623392 5 1 0.036036335 0.020341476 0.015252279 6 1 -0.006023938 0.010334284 0.002707345 7 1 0.006366630 -0.009716312 0.003619232 8 1 -0.030784484 -0.025338217 0.047303659 9 6 -0.004420874 0.002562722 0.000920687 10 6 0.002294483 0.018939833 0.014569763 11 1 0.023577825 -0.026741752 -0.000552470 12 1 -0.022052573 0.018171380 0.002585366 13 1 0.012772474 0.002562270 0.008030840 14 1 -0.005071163 -0.002869118 -0.012611616 15 6 0.003207577 -0.012318440 0.004106955 16 8 -0.004197301 -0.006967952 0.008147407 17 6 -0.001331814 0.006756555 -0.005655830 18 6 -0.014243514 -0.010848334 0.002767208 19 6 -0.003068743 -0.006265270 0.005025516 20 1 -0.009237729 -0.003636972 -0.004204728 21 1 0.012235804 0.004154439 0.000499145 22 8 -0.002924666 0.017766886 -0.007536190 23 8 0.000437426 -0.004486901 0.005866963 ------------------------------------------------------------------- Cartesian Forces: Max 0.059623392 RMS 0.017753134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019846642 RMS 0.005301312 Search for a saddle point. Step number 56 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 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00251 0.00707 0.00924 0.01052 0.01203 Eigenvalues --- 0.01399 0.01681 0.01966 0.02416 0.02681 Eigenvalues --- 0.02973 0.03251 0.03722 0.03735 0.04010 Eigenvalues --- 0.04084 0.04584 0.04798 0.04905 0.05002 Eigenvalues --- 0.05191 0.05908 0.06734 0.07179 0.07334 Eigenvalues --- 0.07607 0.08696 0.09282 0.09529 0.10077 Eigenvalues --- 0.11568 0.12399 0.12974 0.13975 0.16370 Eigenvalues --- 0.16602 0.18422 0.22402 0.24850 0.26598 Eigenvalues --- 0.28261 0.29528 0.31512 0.32255 0.32627 Eigenvalues --- 0.33981 0.34975 0.37466 0.37739 0.37974 Eigenvalues --- 0.38299 0.39670 0.40065 0.40400 0.41469 Eigenvalues --- 0.41755 0.42695 0.43241 0.48253 0.61223 Eigenvalues --- 0.76263 1.34182 1.35406 Eigenvectors required to have negative eigenvalues: D11 D15 D13 A20 A22 1 0.43753 0.42521 0.41880 -0.34677 0.34656 D36 D39 D33 D74 D72 1 -0.14325 -0.12108 -0.11648 0.10220 0.09871 RFO step: Lambda0=2.976027905D-02 Lambda=-5.00615296D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.03099749 RMS(Int)= 0.00869608 Iteration 2 RMS(Cart)= 0.00656051 RMS(Int)= 0.00356940 Iteration 3 RMS(Cart)= 0.00019045 RMS(Int)= 0.00356350 Iteration 4 RMS(Cart)= 0.00000434 RMS(Int)= 0.00356349 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00356349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02397 -0.00998 0.00000 -0.00879 -0.00393 3.02004 R2 2.84202 -0.00556 0.00000 -0.02021 -0.02248 2.81954 R3 2.09173 0.00062 0.00000 0.00215 0.00215 2.09388 R4 2.20599 -0.00097 0.00000 -0.00251 -0.00251 2.20348 R5 3.08086 -0.00735 0.00000 -0.00046 0.00166 3.08251 R6 2.09235 0.00023 0.00000 0.00083 0.00083 2.09319 R7 2.85109 0.00394 0.00000 -0.00059 -0.00193 2.84915 R8 3.05862 0.00000 0.00000 0.00840 0.00755 3.06617 R9 2.85045 0.00130 0.00000 -0.00579 -0.00770 2.84275 R10 2.07307 0.00030 0.00000 0.00101 0.00101 2.07408 R11 3.30071 -0.00209 0.00000 0.00953 0.00902 3.30973 R12 2.26927 -0.00139 0.00000 0.00571 0.00571 2.27498 R13 2.08334 0.00388 0.00000 0.00532 0.00532 2.08866 R14 2.59860 -0.00574 0.00000 0.00323 0.00386 2.60246 R15 2.06161 0.00014 0.00000 -0.00045 -0.00045 2.06117 R16 2.05454 -0.00031 0.00000 0.00055 0.00055 2.05509 R17 2.67006 0.00625 0.00000 -0.00659 -0.00708 2.66298 R18 2.87792 0.00173 0.00000 -0.00001 -0.00041 2.87751 R19 2.30353 0.00130 0.00000 0.00088 0.00088 2.30441 R20 2.65888 0.00334 0.00000 0.00063 0.00057 2.65945 R21 2.83958 0.00044 0.00000 -0.00520 -0.00471 2.83487 R22 2.30507 0.00046 0.00000 0.00069 0.00069 2.30576 R23 2.98068 -0.00029 0.00000 -0.00952 -0.01009 2.97059 R24 2.12131 0.00002 0.00000 -0.00241 -0.00241 2.11890 R25 2.10948 0.00029 0.00000 -0.00012 -0.00012 2.10937 A1 1.76437 0.00330 0.00000 0.00452 -0.00189 1.76248 A2 2.11524 -0.00096 0.00000 -0.00858 -0.00772 2.10751 A3 1.88913 -0.00368 0.00000 0.00132 0.00467 1.89381 A4 2.36858 -0.00452 0.00000 -0.01061 -0.00744 2.36114 A5 1.62841 0.00356 0.00000 0.01592 0.01702 1.64543 A6 1.50019 0.00534 0.00000 0.02741 0.02698 1.52717 A7 2.00707 0.00250 0.00000 0.00332 0.00344 2.01051 A8 1.98130 0.00038 0.00000 -0.00042 -0.00214 1.97916 A9 1.76789 -0.00255 0.00000 0.00607 0.00836 1.77625 A10 1.65394 0.00169 0.00000 0.01774 0.01796 1.67190 A11 1.74360 0.00160 0.00000 -0.00038 -0.00090 1.74270 A12 2.29804 -0.00194 0.00000 -0.02315 -0.02386 2.27418 A13 1.66008 -0.00029 0.00000 0.01276 0.01078 1.67085 A14 1.94104 0.00148 0.00000 0.00549 0.00726 1.94830 A15 2.15124 0.00144 0.00000 0.01776 0.01684 2.16808 A16 2.54473 -0.00357 0.00000 -0.02348 -0.02270 2.52203 A17 1.57716 0.00214 0.00000 0.00154 0.00311 1.58027 A18 1.61908 -0.00029 0.00000 -0.00976 -0.01174 1.60735 A19 1.67510 0.00051 0.00000 -0.00881 -0.00585 1.66925 A20 2.67121 -0.00134 0.00000 0.19549 0.17901 2.85023 A21 1.92156 0.00158 0.00000 0.00506 0.00414 1.92570 A22 1.91049 0.00205 0.00000 -0.20240 -0.18445 1.72605 A23 1.30165 0.00219 0.00000 0.04417 0.05679 1.35844 A24 2.09817 -0.00194 0.00000 -0.00971 -0.00885 2.08932 A25 1.96742 0.00248 0.00000 0.01029 0.01001 1.97744 A26 2.17744 0.00022 0.00000 0.00047 0.00002 2.17746 A27 1.81563 0.00321 0.00000 -0.00197 -0.00482 1.81081 A28 2.18278 0.00009 0.00000 0.00717 0.00870 2.19149 A29 2.24119 -0.00263 0.00000 -0.00220 -0.00095 2.24024 A30 1.84805 0.00146 0.00000 0.01822 0.01704 1.86508 A31 1.99644 0.00076 0.00000 0.00648 0.00670 2.00313 A32 2.39745 -0.00147 0.00000 -0.01183 -0.01189 2.38556 A33 1.87479 0.00089 0.00000 0.01022 0.00927 1.88405 A34 1.91797 -0.00236 0.00000 -0.00005 0.00020 1.91817 A35 2.00300 0.00236 0.00000 0.00016 0.00008 2.00308 A36 2.33973 0.00060 0.00000 -0.00015 -0.00033 2.33941 A37 2.13128 -0.00205 0.00000 -0.00361 -0.00274 2.12855 A38 1.99416 -0.00448 0.00000 -0.02528 -0.02571 1.96845 A39 1.77620 0.00267 0.00000 -0.00539 -0.00577 1.77043 A40 1.78192 0.00502 0.00000 0.00985 0.00858 1.79049 A41 1.86871 -0.00044 0.00000 0.01392 0.01370 1.88241 A42 1.90313 -0.00080 0.00000 0.01553 0.01672 1.91985 A43 2.09627 -0.00005 0.00000 -0.00880 -0.00994 2.08633 A44 1.71920 0.00317 0.00000 0.01705 0.01695 1.73615 A45 2.11609 -0.00327 0.00000 -0.01275 -0.01196 2.10413 A46 1.73102 -0.00017 0.00000 0.00704 0.00763 1.73865 A47 1.82291 0.00175 0.00000 0.00243 0.00227 1.82519 A48 1.93228 -0.00092 0.00000 0.00156 0.00128 1.93356 A49 3.59666 0.00209 0.00000 -0.00375 -0.00171 3.59494 A50 1.58490 -0.00021 0.00000 0.00373 0.01249 1.59740 D1 0.11475 -0.00326 0.00000 -0.00674 -0.00727 0.10748 D2 -1.76374 -0.00713 0.00000 -0.03081 -0.03068 -1.79442 D3 1.97618 -0.00193 0.00000 -0.00271 -0.00249 1.97370 D4 3.01669 -0.01124 0.00000 -0.05715 -0.05934 2.95735 D5 1.13820 -0.01511 0.00000 -0.08122 -0.08275 1.05544 D6 -1.40507 -0.00990 0.00000 -0.05312 -0.05456 -1.45962 D7 -1.58276 -0.00740 0.00000 -0.02586 -0.02612 -1.60888 D8 2.82193 -0.01127 0.00000 -0.04993 -0.04953 2.77240 D9 0.27867 -0.00607 0.00000 -0.02183 -0.02134 0.25733 D10 -1.08330 0.00281 0.00000 0.00606 0.00424 -1.07906 D11 1.72537 0.01116 0.00000 -0.17057 -0.17795 1.54742 D12 2.35334 0.01150 0.00000 0.06703 0.06815 2.42148 D13 -1.12118 0.01985 0.00000 -0.10961 -0.11405 -1.23522 D14 0.82463 0.00028 0.00000 0.01164 0.01271 0.83733 D15 -2.64989 0.00862 0.00000 -0.16500 -0.16948 -2.81937 D16 0.46977 0.00218 0.00000 0.02818 0.02938 0.49916 D17 -2.95844 0.00490 0.00000 0.03217 0.03371 -2.92473 D18 2.54202 0.00447 0.00000 0.03910 0.03869 2.58071 D19 -0.88619 0.00719 0.00000 0.04309 0.04302 -0.84317 D20 -1.40646 0.00342 0.00000 0.02030 0.01909 -1.38737 D21 1.44852 0.00614 0.00000 0.02429 0.02341 1.47193 D22 0.59653 0.00096 0.00000 0.02010 0.01956 0.61609 D23 -1.25094 -0.00086 0.00000 0.00347 0.00280 -1.24814 D24 2.92749 -0.00044 0.00000 -0.00528 -0.00578 2.92171 D25 2.65920 0.00335 0.00000 0.02536 0.02551 2.68471 D26 0.81173 0.00154 0.00000 0.00873 0.00875 0.82048 D27 -1.29303 0.00195 0.00000 -0.00001 0.00017 -1.29286 D28 -1.78167 0.00646 0.00000 0.04000 0.03942 -1.74225 D29 2.65404 0.00464 0.00000 0.02336 0.02266 2.67670 D30 0.54929 0.00505 0.00000 0.01462 0.01408 0.56337 D31 1.86246 -0.00718 0.00000 0.00195 0.00968 1.87214 D32 0.27756 -0.00697 0.00000 -0.00178 -0.00282 0.27474 D33 -1.12138 -0.01049 0.00000 0.01066 -0.00434 -1.12572 D34 -1.66753 -0.01149 0.00000 -0.01321 -0.00462 -1.67215 D35 3.03075 -0.01128 0.00000 -0.01694 -0.01711 3.01364 D36 1.63181 -0.01480 0.00000 -0.00449 -0.01863 1.61318 D37 0.22527 -0.00976 0.00000 -0.01074 -0.00380 0.22146 D38 -1.35964 -0.00955 0.00000 -0.01447 -0.01630 -1.37593 D39 -2.75858 -0.01306 0.00000 -0.00202 -0.01782 -2.77640 D40 -1.17812 0.00141 0.00000 0.01267 0.01342 -1.16471 D41 1.67174 0.00317 0.00000 0.02167 0.02250 1.69424 D42 2.64263 0.00521 0.00000 0.01297 0.01243 2.65506 D43 -0.79070 0.00696 0.00000 0.02196 0.02151 -0.76918 D44 0.97644 0.00308 0.00000 0.03157 0.03154 1.00798 D45 -2.45689 0.00483 0.00000 0.04056 0.04062 -2.41626 D46 -1.95136 0.00574 0.00000 0.03007 0.02857 -1.92279 D47 0.20682 0.00669 0.00000 0.01495 0.01237 0.21919 D48 2.25494 0.00529 0.00000 0.01833 0.01694 2.27188 D49 2.64999 0.00455 0.00000 0.01234 0.01200 2.66200 D50 -1.47501 0.00551 0.00000 -0.00277 -0.00420 -1.47921 D51 0.57311 0.00411 0.00000 0.00060 0.00037 0.57348 D52 0.10297 0.00796 0.00000 0.03659 0.03541 0.13837 D53 2.26115 0.00891 0.00000 0.02147 0.01920 2.28035 D54 -1.97391 0.00751 0.00000 0.02485 0.02377 -1.95015 D55 0.15222 -0.00016 0.00000 -0.02749 -0.02680 0.12542 D56 -2.68422 -0.00268 0.00000 -0.03906 -0.03843 -2.72265 D57 -2.66638 -0.00355 0.00000 -0.03336 -0.03311 -2.69950 D58 0.78036 -0.00607 0.00000 -0.04493 -0.04474 0.73562 D59 0.58660 -0.00477 0.00000 -0.06608 -0.06636 0.52024 D60 -2.30463 -0.00673 0.00000 -0.10170 -0.10252 -2.40715 D61 -2.53007 0.00285 0.00000 0.03229 0.03263 -2.49744 D62 -0.68915 0.00653 0.00000 0.05444 0.05455 -0.63460 D63 1.30583 0.00599 0.00000 0.05934 0.05935 1.36518 D64 0.27190 0.00624 0.00000 0.08709 0.08706 0.35896 D65 2.11281 0.00991 0.00000 0.10924 0.10898 2.22180 D66 -2.17539 0.00937 0.00000 0.11413 0.11379 -2.06161 D67 -0.21557 0.00187 0.00000 0.05078 0.05035 -0.16522 D68 3.11978 -0.00073 0.00000 0.05095 0.05060 -3.11280 D69 2.03049 -0.00136 0.00000 -0.04455 -0.04486 1.98562 D70 -0.22260 0.00167 0.00000 -0.01554 -0.01483 -0.23742 D71 -2.22115 0.00054 0.00000 -0.04232 -0.04276 -2.26392 D72 -1.35687 0.00209 0.00000 -0.04471 -0.04509 -1.40196 D73 2.67324 0.00512 0.00000 -0.01570 -0.01506 2.65818 D74 0.67468 0.00399 0.00000 -0.04248 -0.04299 0.63169 D75 0.33252 -0.00123 0.00000 -0.01111 -0.01242 0.32010 D76 -1.80626 -0.00204 0.00000 -0.00873 -0.00920 -1.81546 D77 2.56849 -0.00363 0.00000 -0.01514 -0.01564 2.55285 D78 2.66881 -0.00303 0.00000 -0.02615 -0.02741 2.64140 D79 0.53002 -0.00383 0.00000 -0.02377 -0.02419 0.50584 D80 -1.37840 -0.00542 0.00000 -0.03017 -0.03063 -1.40904 D81 -1.64128 -0.00148 0.00000 0.00000 -0.00113 -1.64241 D82 2.50312 -0.00229 0.00000 0.00238 0.00209 2.50521 D83 0.59469 -0.00388 0.00000 -0.00403 -0.00435 0.59034 Item Value Threshold Converged? Maximum Force 0.019847 0.000450 NO RMS Force 0.005301 0.000300 NO Maximum Displacement 0.251477 0.001800 NO RMS Displacement 0.036330 0.001200 NO Predicted change in Energy=-7.709732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046000 0.639042 1.319091 2 6 0 1.526488 1.237490 -0.082705 3 6 0 1.359274 -1.300106 0.104056 4 6 0 1.925805 -0.560642 1.432551 5 1 0 0.463454 1.258266 2.029681 6 1 0 0.074765 0.018262 1.143129 7 1 0 2.876513 0.124465 1.156721 8 1 0 2.772034 -1.235586 1.656098 9 6 0 2.593197 0.315062 -0.902499 10 6 0 2.580714 -1.052222 -0.738328 11 1 0 0.575903 -2.028606 0.349510 12 1 0 2.193573 2.115833 0.019450 13 1 0 3.062395 0.836862 -1.737516 14 1 0 3.391392 -1.758798 -0.900281 15 6 0 -1.080777 1.185406 -0.317161 16 8 0 -1.905116 0.213098 -0.917910 17 6 0 -1.095810 -0.882026 -1.273260 18 6 0 0.350991 -0.525237 -1.100293 19 6 0 0.301474 1.037610 -0.938609 20 1 0 0.887399 -0.796026 -2.046968 21 1 0 0.216881 1.536288 -1.933661 22 8 0 -1.557237 1.720041 0.669850 23 8 0 -1.683832 -1.790692 -1.836581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.598137 0.000000 3 C 2.309706 2.549947 0.000000 4 C 1.492036 2.385107 1.622548 0.000000 5 H 1.108033 2.364878 3.325025 2.409038 0.000000 6 H 1.166031 2.257584 2.113700 1.960929 1.573106 7 H 1.908384 2.144194 2.332277 1.203868 2.805427 8 H 2.570407 3.269698 2.099735 1.105272 3.418831 9 C 2.726580 1.631196 2.268146 2.581613 3.744745 10 C 3.073872 2.604614 1.504318 2.320188 4.181270 11 H 2.877051 3.428965 1.097556 2.269390 3.693122 12 H 2.277477 1.107667 3.517364 3.038433 2.787430 13 H 3.667128 2.293014 3.295245 3.646119 4.596069 14 H 4.021953 3.622711 2.312703 3.004268 5.124468 15 C 2.738433 2.618303 3.508424 3.892263 2.810272 16 O 3.727558 3.677343 3.740380 4.560625 3.923110 17 C 3.690702 3.575781 2.845914 4.068766 4.233388 18 C 2.773446 2.350422 1.751431 2.982715 3.604202 19 C 2.410474 1.507708 2.769658 3.288657 2.980885 20 H 3.662639 2.898611 2.259130 3.638783 4.584638 21 H 3.474606 2.287004 3.674573 4.318440 3.980726 22 O 2.892563 3.210694 4.236442 4.232589 2.479026 23 O 4.828443 4.748907 3.642423 5.022920 5.371682 6 7 8 9 10 6 H 0.000000 7 H 2.803793 0.000000 8 H 3.018366 1.452594 0.000000 9 C 3.258095 2.087338 2.997150 0.000000 10 C 3.311434 2.250177 2.409045 1.377162 0.000000 11 H 2.251808 3.252708 2.675639 3.336132 2.481125 12 H 3.186190 2.392768 3.774287 2.062150 3.280347 13 H 4.230149 2.986414 3.986974 1.090723 2.190669 14 H 4.281761 2.836025 2.681870 2.222165 1.087509 15 C 2.197715 4.354086 4.959748 3.820759 4.311714 16 O 2.864572 5.213053 5.531721 4.499494 4.664328 17 C 2.831908 4.764156 4.864808 3.896056 3.719133 18 C 2.324787 3.448838 3.736808 2.402647 2.319568 19 C 2.328970 3.443119 4.243063 2.403200 3.098781 20 H 3.391188 3.881687 4.178248 2.335395 2.155340 21 H 3.433838 4.314783 5.205618 2.863837 3.703635 22 O 2.404886 4.737198 5.333948 4.655357 5.176007 23 O 3.904312 5.781386 5.688734 4.857951 4.465183 11 12 13 14 15 11 H 0.000000 12 H 4.461185 0.000000 13 H 4.330038 2.340416 0.000000 14 H 3.092207 4.158538 2.747117 0.000000 15 C 3.676808 3.420581 4.393719 5.385969 0.000000 16 O 3.575898 4.615008 5.073165 5.651697 1.409190 17 C 2.596662 4.634469 4.523359 4.587245 2.277856 18 C 2.100626 3.409426 3.100497 3.287204 2.364224 19 C 3.337101 2.379177 2.881187 4.167608 1.522714 20 H 2.712819 3.801985 2.737278 2.917499 3.285120 21 H 4.248557 2.838631 2.936770 4.690734 2.102405 22 O 4.324958 3.827304 5.283599 6.249525 1.219443 23 O 3.153094 5.808619 5.425912 5.160966 3.395507 16 17 18 19 20 16 O 0.000000 17 C 1.407319 0.000000 18 C 2.380844 1.500149 0.000000 19 C 2.355692 2.397790 1.571968 0.000000 20 H 3.176671 2.130525 1.121273 2.221257 0.000000 21 H 2.699158 2.829758 2.227639 1.116228 2.429428 22 O 2.216502 3.280144 3.437443 2.551012 4.437109 23 O 2.215422 1.220153 2.506791 3.570306 2.764932 21 22 23 21 H 0.000000 22 O 3.155873 0.000000 23 O 3.832875 4.315491 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 -1.068885 -1.367562 0.784318 2 6 0 -1.139551 -1.024149 -0.774885 3 6 0 -1.165425 0.939130 0.852106 4 6 0 -2.012766 -0.355186 1.341414 5 1 0 -0.655365 -2.334484 1.133317 6 1 0 -0.120617 -0.858408 1.232847 7 1 0 -2.821635 -0.666015 0.505702 8 1 0 -2.923737 0.160853 1.695616 9 6 0 -2.008814 0.302781 -1.154942 10 6 0 -2.113967 1.332951 -0.247051 11 1 0 -0.512593 1.319803 1.648051 12 1 0 -1.761258 -1.734749 -1.354068 13 1 0 -2.218394 0.390266 -2.221759 14 1 0 -2.893339 2.087460 -0.169776 15 6 0 1.433522 -1.117247 -0.299343 16 8 0 2.329888 -0.066034 -0.021323 17 6 0 1.580201 1.116026 0.124456 18 6 0 0.159353 0.874233 -0.291688 19 6 0 0.251349 -0.505671 -1.039007 20 1 0 -0.129882 1.682472 -1.013037 21 1 0 0.615955 -0.366251 -2.084755 22 8 0 1.669029 -2.158755 0.289587 23 8 0 2.242427 2.118192 0.338684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3365208 0.8450030 0.6527995 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 474.3131847081 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005474 -0.001180 -0.001391 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.164520437491 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0035 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 -0.039095413 -0.028918065 -0.004814663 2 6 0.022689519 -0.027540208 -0.005834638 3 6 -0.009036436 0.024405586 -0.027673166 4 6 0.027851876 0.032012533 -0.068739300 5 1 0.035080644 0.018131764 0.012793077 6 1 -0.006292384 0.011354985 0.002487038 7 1 0.003948578 -0.010841375 0.008093782 8 1 -0.025461313 -0.020545742 0.057413670 9 6 -0.006910486 -0.000292252 0.001351531 10 6 0.003365825 0.024068561 0.013656826 11 1 0.024077710 -0.025545931 0.001222474 12 1 -0.021262227 0.015871169 0.002209766 13 1 0.011480187 0.002624000 0.008186522 14 1 -0.005315057 -0.002404055 -0.011884388 15 6 0.003107030 -0.009446667 0.005952519 16 8 -0.002974218 -0.006245029 0.007311579 17 6 -0.001732097 0.007322833 -0.005783970 18 6 -0.008081812 -0.009004319 0.006834090 19 6 -0.006215391 -0.006625715 0.002958989 20 1 -0.009241235 -0.002754508 -0.004364626 21 1 0.011538409 0.004072309 0.000294172 22 8 -0.002267142 0.014378883 -0.008233797 23 8 0.000745431 -0.004078758 0.006562515 ------------------------------------------------------------------- Cartesian Forces: Max 0.068739300 RMS 0.018053631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016933919 RMS 0.005235706 Search for a saddle point. Step number 57 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 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01142 0.00864 0.00874 0.00963 0.01206 Eigenvalues --- 0.01411 0.01691 0.02058 0.02392 0.02690 Eigenvalues --- 0.03026 0.03250 0.03704 0.03760 0.04044 Eigenvalues --- 0.04121 0.04601 0.04830 0.04934 0.05056 Eigenvalues --- 0.05217 0.05960 0.06753 0.07229 0.07401 Eigenvalues --- 0.07827 0.08712 0.09440 0.09561 0.10100 Eigenvalues --- 0.11583 0.12538 0.13056 0.14089 0.16382 Eigenvalues --- 0.16732 0.18333 0.22490 0.24921 0.26679 Eigenvalues --- 0.28293 0.29771 0.31560 0.32279 0.32747 Eigenvalues --- 0.34072 0.35165 0.37551 0.37760 0.37997 Eigenvalues --- 0.38365 0.39679 0.40078 0.40421 0.41500 Eigenvalues --- 0.41755 0.42716 0.43394 0.48277 0.61270 Eigenvalues --- 0.76315 1.34196 1.35410 Eigenvectors required to have negative eigenvalues: D11 D15 D13 A20 A22 1 0.53298 0.50281 0.43250 -0.19479 0.17200 D66 D60 D64 D65 D59 1 -0.14173 0.13162 -0.11956 -0.11492 0.08842 RFO step: Lambda0=2.823811864D-03 Lambda=-5.48037942D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07422987 RMS(Int)= 0.01108705 Iteration 2 RMS(Cart)= 0.00670753 RMS(Int)= 0.00259752 Iteration 3 RMS(Cart)= 0.00010025 RMS(Int)= 0.00259463 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00259463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02004 -0.00917 0.00000 -0.03507 -0.03191 2.98813 R2 2.81954 0.00294 0.00000 0.03001 0.02996 2.84950 R3 2.09388 -0.00011 0.00000 0.00363 0.00363 2.09751 R4 2.20348 -0.00118 0.00000 -0.01975 -0.01975 2.18373 R5 3.08251 -0.00955 0.00000 -0.05939 -0.05948 3.02303 R6 2.09319 -0.00002 0.00000 0.00207 0.00207 2.09526 R7 2.84915 0.00244 0.00000 0.01218 0.01214 2.86129 R8 3.06617 0.00810 0.00000 0.05621 0.05620 3.12237 R9 2.84275 0.00224 0.00000 0.00422 0.00336 2.84611 R10 2.07408 0.00004 0.00000 -0.00140 -0.00140 2.07268 R11 3.30973 -0.00380 0.00000 -0.03882 -0.03978 3.26995 R12 2.27498 -0.00491 0.00000 -0.03045 -0.03045 2.24453 R13 2.08866 0.00466 0.00000 0.00588 0.00588 2.09454 R14 2.60246 -0.00795 0.00000 -0.01416 -0.01519 2.58727 R15 2.06117 -0.00007 0.00000 0.00134 0.00134 2.06251 R16 2.05509 -0.00063 0.00000 0.00186 0.00186 2.05696 R17 2.66298 0.00504 0.00000 -0.01274 -0.01264 2.65034 R18 2.87751 0.00097 0.00000 -0.00331 -0.00406 2.87346 R19 2.30441 0.00053 0.00000 0.00073 0.00073 2.30514 R20 2.65945 0.00265 0.00000 0.00140 0.00218 2.66163 R21 2.83487 0.00030 0.00000 -0.00345 -0.00301 2.83186 R22 2.30576 -0.00035 0.00000 0.00007 0.00007 2.30583 R23 2.97059 -0.00194 0.00000 -0.02501 -0.02571 2.94488 R24 2.11890 -0.00007 0.00000 -0.00104 -0.00104 2.11786 R25 2.10937 0.00068 0.00000 0.00128 0.00128 2.11065 A1 1.76248 0.00584 0.00000 0.06187 0.05689 1.81937 A2 2.10751 -0.00210 0.00000 -0.01338 -0.02471 2.08281 A3 1.89381 -0.00341 0.00000 0.00621 0.00480 1.89860 A4 2.36114 -0.00684 0.00000 -0.10936 -0.11014 2.25100 A5 1.64543 0.00505 0.00000 0.07338 0.07412 1.71955 A6 1.52717 0.00478 0.00000 0.06669 0.07370 1.60086 A7 2.01051 0.00240 0.00000 0.01358 0.01458 2.02509 A8 1.97916 0.00049 0.00000 0.00388 -0.00058 1.97859 A9 1.77625 -0.00345 0.00000 -0.02572 -0.02572 1.75054 A10 1.67190 0.00171 0.00000 0.05260 0.05308 1.72498 A11 1.74270 0.00227 0.00000 0.02120 0.02180 1.76450 A12 2.27418 -0.00172 0.00000 -0.04844 -0.04959 2.22459 A13 1.67085 -0.00016 0.00000 0.01898 0.01869 1.68954 A14 1.94830 -0.00027 0.00000 -0.00278 -0.00544 1.94286 A15 2.16808 0.00208 0.00000 0.01620 0.01315 2.18123 A16 2.52203 -0.00206 0.00000 -0.06890 -0.07026 2.45177 A17 1.58027 0.00073 0.00000 0.00881 0.01013 1.59039 A18 1.60735 0.00117 0.00000 0.04052 0.04270 1.65005 A19 1.66925 -0.00489 0.00000 -0.03798 -0.03701 1.63223 A20 2.85023 -0.00146 0.00000 0.07655 0.06663 2.91685 A21 1.92570 0.00820 0.00000 0.05494 0.05456 1.98026 A22 1.72605 0.00661 0.00000 -0.06078 -0.05018 1.67586 A23 1.35844 -0.00054 0.00000 0.03716 0.04241 1.40084 A24 2.08932 -0.00074 0.00000 -0.02287 -0.02320 2.06612 A25 1.97744 0.00118 0.00000 0.02446 0.02386 2.00130 A26 2.17746 0.00019 0.00000 0.01407 0.01367 2.19113 A27 1.81081 0.00399 0.00000 0.03755 0.03644 1.84725 A28 2.19149 -0.00073 0.00000 -0.00942 -0.00956 2.18193 A29 2.24024 -0.00242 0.00000 -0.01314 -0.01340 2.22685 A30 1.86508 0.00079 0.00000 0.02838 0.02484 1.88992 A31 2.00313 0.00133 0.00000 0.01988 0.02026 2.02339 A32 2.38556 -0.00162 0.00000 -0.02835 -0.02853 2.35702 A33 1.88405 0.00037 0.00000 0.01265 0.01096 1.89501 A34 1.91817 -0.00178 0.00000 0.00155 0.00039 1.91856 A35 2.00308 0.00173 0.00000 0.00051 0.00080 2.00388 A36 2.33941 0.00064 0.00000 0.00482 0.00506 2.34447 A37 2.12855 -0.00355 0.00000 -0.04852 -0.04664 2.08190 A38 1.96845 -0.00158 0.00000 0.00400 0.00286 1.97131 A39 1.77043 0.00289 0.00000 0.01591 0.01551 1.78594 A40 1.79049 0.00379 0.00000 0.01306 0.01170 1.80220 A41 1.88241 -0.00005 0.00000 0.01806 0.01821 1.90062 A42 1.91985 -0.00174 0.00000 0.00064 0.00120 1.92105 A43 2.08633 -0.00048 0.00000 -0.01251 -0.01275 2.07358 A44 1.73615 0.00171 0.00000 0.01067 0.01071 1.74685 A45 2.10413 -0.00291 0.00000 -0.03662 -0.03631 2.06782 A46 1.73865 0.00041 0.00000 0.01863 0.01849 1.75714 A47 1.82519 0.00209 0.00000 0.01712 0.01660 1.84179 A48 1.93356 -0.00031 0.00000 0.01625 0.01558 1.94914 A49 3.59494 0.00332 0.00000 0.01695 0.01755 3.61249 A50 1.59740 -0.00246 0.00000 -0.04270 -0.03767 1.55973 D1 0.10748 -0.00078 0.00000 -0.02414 -0.02440 0.08309 D2 -1.79442 -0.00475 0.00000 -0.10169 -0.10171 -1.89613 D3 1.97370 0.00081 0.00000 -0.00887 -0.00834 1.96536 D4 2.95735 -0.01037 0.00000 -0.20879 -0.21266 2.74469 D5 1.05544 -0.01433 0.00000 -0.28634 -0.28996 0.76548 D6 -1.45962 -0.00878 0.00000 -0.19352 -0.19660 -1.65622 D7 -1.60888 -0.00755 0.00000 -0.12781 -0.12926 -1.73814 D8 2.77240 -0.01152 0.00000 -0.20536 -0.20656 2.56584 D9 0.25733 -0.00596 0.00000 -0.11254 -0.11320 0.14414 D10 -1.07906 0.00353 0.00000 0.04740 0.04426 -1.03480 D11 1.54742 0.00708 0.00000 -0.17645 -0.17751 1.36991 D12 2.42148 0.01338 0.00000 0.23966 0.22957 2.65105 D13 -1.23522 0.01693 0.00000 0.01581 0.00780 -1.22742 D14 0.83733 0.00207 0.00000 0.08015 0.08189 0.91923 D15 -2.81937 0.00562 0.00000 -0.14370 -0.13988 -2.95925 D16 0.49916 0.00186 0.00000 0.02677 0.02674 0.52589 D17 -2.92473 0.00412 0.00000 0.08490 0.08563 -2.83910 D18 2.58071 0.00436 0.00000 0.06782 0.06582 2.64653 D19 -0.84317 0.00663 0.00000 0.12595 0.12471 -0.71847 D20 -1.38737 0.00378 0.00000 0.04022 0.03930 -1.34807 D21 1.47193 0.00604 0.00000 0.09835 0.09819 1.57012 D22 0.61609 0.00005 0.00000 0.03064 0.02907 0.64517 D23 -1.24814 -0.00137 0.00000 0.00574 0.00459 -1.24355 D24 2.92171 -0.00072 0.00000 -0.00340 -0.00362 2.91809 D25 2.68471 0.00230 0.00000 0.04418 0.04352 2.72823 D26 0.82048 0.00087 0.00000 0.01928 0.01904 0.83952 D27 -1.29286 0.00152 0.00000 0.01014 0.01083 -1.28203 D28 -1.74225 0.00603 0.00000 0.11575 0.11296 -1.62929 D29 2.67670 0.00461 0.00000 0.09085 0.08847 2.76518 D30 0.56337 0.00525 0.00000 0.08171 0.08027 0.64363 D31 1.87214 -0.01013 0.00000 -0.08837 -0.08233 1.78980 D32 0.27474 -0.00768 0.00000 -0.04568 -0.04467 0.23008 D33 -1.12572 -0.01019 0.00000 -0.06947 -0.07491 -1.20063 D34 -1.67215 -0.01395 0.00000 -0.17838 -0.17364 -1.84579 D35 3.01364 -0.01150 0.00000 -0.13568 -0.13597 2.87767 D36 1.61318 -0.01401 0.00000 -0.15947 -0.16621 1.44696 D37 0.22146 -0.01124 0.00000 -0.11474 -0.11021 0.11125 D38 -1.37593 -0.00879 0.00000 -0.07204 -0.07254 -1.44848 D39 -2.77640 -0.01129 0.00000 -0.09583 -0.10279 -2.87918 D40 -1.16471 -0.00067 0.00000 -0.01068 -0.00824 -1.17295 D41 1.69424 0.00187 0.00000 0.03902 0.04140 1.73564 D42 2.65506 0.00431 0.00000 0.08260 0.08072 2.73578 D43 -0.76918 0.00685 0.00000 0.13230 0.13036 -0.63882 D44 1.00798 0.00150 0.00000 0.00831 0.00827 1.01625 D45 -2.41626 0.00405 0.00000 0.05801 0.05792 -2.35834 D46 -1.92279 0.00575 0.00000 0.09958 0.10045 -1.82234 D47 0.21919 0.00657 0.00000 0.07932 0.07963 0.29882 D48 2.27188 0.00549 0.00000 0.09109 0.09151 2.36339 D49 2.66200 0.00524 0.00000 0.06893 0.06907 2.73106 D50 -1.47921 0.00606 0.00000 0.04867 0.04824 -1.43097 D51 0.57348 0.00498 0.00000 0.06043 0.06012 0.63360 D52 0.13837 0.00717 0.00000 0.13462 0.13440 0.27277 D53 2.28035 0.00799 0.00000 0.11436 0.11357 2.39393 D54 -1.95015 0.00691 0.00000 0.12612 0.12545 -1.82469 D55 0.12542 -0.00047 0.00000 -0.01653 -0.01631 0.10911 D56 -2.72265 -0.00354 0.00000 -0.06936 -0.06885 -2.79150 D57 -2.69950 -0.00315 0.00000 -0.08246 -0.08296 -2.78245 D58 0.73562 -0.00622 0.00000 -0.13529 -0.13550 0.60012 D59 0.52024 -0.00439 0.00000 -0.11448 -0.11464 0.40560 D60 -2.40715 -0.00588 0.00000 -0.18084 -0.18337 -2.59052 D61 -2.49744 0.00303 0.00000 0.07908 0.08002 -2.41742 D62 -0.63460 0.00518 0.00000 0.09953 0.10012 -0.53449 D63 1.36518 0.00564 0.00000 0.12903 0.12952 1.49470 D64 0.35896 0.00572 0.00000 0.18003 0.17963 0.53859 D65 2.22180 0.00787 0.00000 0.20047 0.19972 2.42152 D66 -2.06161 0.00832 0.00000 0.22998 0.22913 -1.83248 D67 -0.16522 0.00187 0.00000 0.07765 0.07696 -0.08826 D68 -3.11280 -0.00071 0.00000 0.04787 0.04770 -3.06510 D69 1.98562 -0.00027 0.00000 -0.03079 -0.03060 1.95502 D70 -0.23742 0.00102 0.00000 -0.01212 -0.01115 -0.24858 D71 -2.26392 0.00123 0.00000 -0.02629 -0.02590 -2.28982 D72 -1.40196 0.00307 0.00000 0.00616 0.00577 -1.39619 D73 2.65818 0.00435 0.00000 0.02482 0.02521 2.68339 D74 0.63169 0.00456 0.00000 0.01065 0.01047 0.64215 D75 0.32010 -0.00001 0.00000 -0.00758 -0.00848 0.31162 D76 -1.81546 -0.00015 0.00000 -0.00329 -0.00419 -1.81965 D77 2.55285 -0.00257 0.00000 -0.03616 -0.03705 2.51580 D78 2.64140 -0.00272 0.00000 -0.05713 -0.05732 2.58409 D79 0.50584 -0.00286 0.00000 -0.05284 -0.05303 0.45281 D80 -1.40904 -0.00528 0.00000 -0.08571 -0.08589 -1.49493 D81 -1.64241 -0.00159 0.00000 -0.02971 -0.02992 -1.67233 D82 2.50521 -0.00172 0.00000 -0.02541 -0.02564 2.47958 D83 0.59034 -0.00415 0.00000 -0.05829 -0.05850 0.53184 Item Value Threshold Converged? Maximum Force 0.016934 0.000450 NO RMS Force 0.005236 0.000300 NO Maximum Displacement 0.309251 0.001800 NO RMS Displacement 0.076011 0.001200 NO Predicted change in Energy=-4.794150D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030818 0.622820 1.266990 2 6 0 1.529031 1.228503 -0.106069 3 6 0 1.361175 -1.306750 0.051531 4 6 0 1.877916 -0.609963 1.457773 5 1 0 0.598307 1.298265 2.034263 6 1 0 0.011454 0.105607 1.097432 7 1 0 2.836547 0.077721 1.320370 8 1 0 2.673142 -1.352321 1.669968 9 6 0 2.613633 0.363437 -0.902563 10 6 0 2.590177 -0.998306 -0.762557 11 1 0 0.659861 -2.127041 0.247191 12 1 0 2.111169 2.164764 0.011772 13 1 0 3.158060 0.912774 -1.672661 14 1 0 3.395765 -1.700881 -0.968069 15 6 0 -1.073418 1.182871 -0.326838 16 8 0 -1.904953 0.153374 -0.791261 17 6 0 -1.097037 -0.922484 -1.207912 18 6 0 0.348908 -0.538225 -1.122740 19 6 0 0.298092 1.010831 -0.960470 20 1 0 0.853447 -0.807585 -2.086535 21 1 0 0.237726 1.527435 -1.948881 22 8 0 -1.530632 1.875629 0.567041 23 8 0 -1.703710 -1.852691 -1.713411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581252 0.000000 3 C 2.304282 2.545686 0.000000 4 C 1.507889 2.438704 1.652286 0.000000 5 H 1.109955 2.334981 3.361443 2.368771 0.000000 6 H 1.155579 2.238828 2.215944 2.031149 1.626186 7 H 1.886966 2.251360 2.388186 1.187756 2.647469 8 H 2.600155 3.335259 2.083909 1.108380 3.385744 9 C 2.698062 1.599720 2.295314 2.657061 3.682443 10 C 3.029638 2.552584 1.506095 2.363893 4.130858 11 H 2.956237 3.484240 1.096815 2.291439 3.863954 12 H 2.262812 1.108763 3.551827 3.137584 2.670213 13 H 3.640162 2.282023 3.335854 3.709058 4.521308 14 H 3.998505 3.578970 2.309649 3.062462 5.082779 15 C 2.698472 2.612195 3.502658 3.887089 2.895303 16 O 3.616010 3.663010 3.675575 4.466647 3.944702 17 C 3.611214 3.568899 2.788666 4.006731 4.279909 18 C 2.742961 2.355343 1.730383 3.000343 3.660815 19 C 2.376766 1.514132 2.743259 3.312207 3.023437 20 H 3.650157 2.919643 2.253504 3.694687 4.634726 21 H 3.433533 2.269975 3.646421 4.343269 4.005993 22 O 2.936066 3.198967 4.330800 4.311586 2.649240 23 O 4.742213 4.746359 3.578630 4.942552 5.410441 6 7 8 9 10 6 H 0.000000 7 H 2.834013 0.000000 8 H 3.088355 1.481196 0.000000 9 C 3.292080 2.252277 3.092779 0.000000 10 C 3.365709 2.357353 2.459550 1.369122 0.000000 11 H 2.475492 3.278819 2.584141 3.367735 2.453518 12 H 3.134898 2.567946 3.928780 2.081648 3.291511 13 H 4.269200 3.123926 4.066813 1.091432 2.191577 14 H 4.356978 2.951796 2.757339 2.208490 1.088494 15 C 2.089496 4.384345 4.944811 3.820638 4.285943 16 O 2.691108 5.191005 5.411444 4.524835 4.640408 17 C 2.756871 4.781809 4.762479 3.939023 3.714786 18 C 2.336142 3.540695 3.723444 2.447539 2.316180 19 C 2.266397 3.537892 4.259643 2.405037 3.054415 20 H 3.417678 4.040230 4.209436 2.423084 2.192151 21 H 3.369395 4.420808 5.226884 2.845102 3.649761 22 O 2.406724 4.782492 5.413671 4.649881 5.196961 23 O 3.831130 5.791740 5.554679 4.920177 4.480129 11 12 13 14 15 11 H 0.000000 12 H 4.536662 0.000000 13 H 4.378048 2.345373 0.000000 14 H 3.023845 4.189688 2.717379 0.000000 15 C 3.780117 3.349681 4.448550 5.357312 0.000000 16 O 3.585659 4.562871 5.194965 5.618464 1.402499 17 C 2.579724 4.616418 4.657254 4.566037 2.282405 18 C 2.120788 3.420355 3.209228 3.264816 2.370368 19 C 3.381651 2.358827 2.948940 4.116918 1.520568 20 H 2.687884 3.849626 2.905542 2.917589 3.281959 21 H 4.284405 2.785703 2.997075 4.621387 2.113965 22 O 4.574050 3.695218 5.284619 6.278326 1.219827 23 O 3.083131 5.802542 5.593413 5.155892 3.396247 16 17 18 19 20 16 O 0.000000 17 C 1.408474 0.000000 18 C 2.380773 1.498555 0.000000 19 C 2.370079 2.396940 1.558361 0.000000 20 H 3.195301 2.142327 1.120721 2.209769 0.000000 21 H 2.796284 2.886647 2.227515 1.116907 2.418755 22 O 2.225143 3.341841 3.494957 2.534837 4.463736 23 O 2.217015 1.220191 2.507978 3.574058 2.787565 21 22 23 21 H 0.000000 22 O 3.094867 0.000000 23 O 3.905108 4.373875 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 -1.002413 -1.285915 0.863316 2 6 0 -1.134887 -1.071366 -0.697701 3 6 0 -1.153472 1.011350 0.766016 4 6 0 -1.939884 -0.265995 1.458832 5 1 0 -0.720598 -2.286378 1.252746 6 1 0 -0.002787 -0.827595 1.218356 7 1 0 -2.799936 -0.718532 0.775982 8 1 0 -2.803807 0.318686 1.833388 9 6 0 -2.054226 0.152485 -1.162574 10 6 0 -2.141771 1.247666 -0.345623 11 1 0 -0.564400 1.566071 1.506476 12 1 0 -1.673875 -1.893561 -1.210381 13 1 0 -2.373917 0.111627 -2.205336 14 1 0 -2.917117 2.011620 -0.340100 15 6 0 1.441286 -1.102814 -0.266534 16 8 0 2.297135 -0.041718 0.063015 17 6 0 1.546845 1.150104 0.083596 18 6 0 0.144714 0.878792 -0.370369 19 6 0 0.245402 -0.536191 -1.015483 20 1 0 -0.138459 1.636033 -1.146522 21 1 0 0.561658 -0.480344 -2.085223 22 8 0 1.718882 -2.184324 0.224643 23 8 0 2.199442 2.162752 0.277311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3183385 0.8497977 0.6556486 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 474.0081256004 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 0.023819 -0.005950 -0.007444 Ang= 2.94 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) = 0.119145179754 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0025 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 -0.034955636 -0.025922658 0.019202038 2 6 0.022809714 -0.023096263 -0.005077637 3 6 -0.003976835 0.028599857 -0.027511985 4 6 0.020734146 0.036099362 -0.087087082 5 1 0.030377953 0.011402965 0.006905478 6 1 -0.000766579 0.004985962 0.006341918 7 1 0.006089778 -0.009958429 -0.003231260 8 1 -0.030718499 -0.019385639 0.054585243 9 6 -0.009889673 -0.000139316 0.008723417 10 6 0.004390578 0.017980624 0.018290738 11 1 0.023008010 -0.019569605 0.001384255 12 1 -0.018882170 0.011698137 0.001768172 13 1 0.008813476 0.001177735 0.007804552 14 1 -0.004851357 -0.002103073 -0.010057467 15 6 0.002282560 -0.000835439 0.004486795 16 8 -0.001702513 -0.005191710 0.005772590 17 6 -0.003730216 0.006754310 -0.004776599 18 6 -0.004403335 -0.015667519 0.011213314 19 6 -0.003419100 -0.002396696 -0.003986237 20 1 -0.007657281 -0.003157430 -0.003140122 21 1 0.008937279 0.002590357 0.000271368 22 8 -0.004189283 0.009063437 -0.008290731 23 8 0.001698982 -0.002928970 0.006409241 ------------------------------------------------------------------- Cartesian Forces: Max 0.087087082 RMS 0.018405408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012840241 RMS 0.004606018 Search for a saddle point. Step number 58 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 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00844 -0.00244 0.00942 0.01200 0.01412 Eigenvalues --- 0.01604 0.01837 0.02137 0.02482 0.02727 Eigenvalues --- 0.03053 0.03317 0.03728 0.03801 0.04126 Eigenvalues --- 0.04168 0.04614 0.04915 0.04984 0.05102 Eigenvalues --- 0.05249 0.05962 0.06753 0.07271 0.07471 Eigenvalues --- 0.08169 0.08789 0.09582 0.09856 0.10291 Eigenvalues --- 0.11685 0.12750 0.13377 0.14465 0.16550 Eigenvalues --- 0.16993 0.18479 0.22678 0.25066 0.26860 Eigenvalues --- 0.28518 0.30271 0.31700 0.32293 0.32908 Eigenvalues --- 0.34380 0.35502 0.37664 0.37783 0.38038 Eigenvalues --- 0.38535 0.39702 0.40108 0.40468 0.41582 Eigenvalues --- 0.41780 0.42765 0.43653 0.48356 0.61396 Eigenvalues --- 0.76636 1.34216 1.35421 Eigenvectors required to have negative eigenvalues: D11 D15 A20 D13 A22 1 0.45409 0.38501 -0.33649 0.29474 0.26769 D36 A23 D5 D12 D4 1 0.17318 -0.17102 0.16133 -0.14335 0.13057 RFO step: Lambda0=1.676512175D-02 Lambda=-4.78586359D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.04126145 RMS(Int)= 0.06296782 Iteration 2 RMS(Cart)= 0.01022572 RMS(Int)= 0.03660343 Iteration 3 RMS(Cart)= 0.01000620 RMS(Int)= 0.01471800 Iteration 4 RMS(Cart)= 0.00366830 RMS(Int)= 0.01113518 Iteration 5 RMS(Cart)= 0.00096857 RMS(Int)= 0.01111041 Iteration 6 RMS(Cart)= 0.00007238 RMS(Int)= 0.01111017 Iteration 7 RMS(Cart)= 0.00000956 RMS(Int)= 0.01111017 Iteration 8 RMS(Cart)= 0.00000077 RMS(Int)= 0.01111017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98813 -0.00556 0.00000 -0.03123 -0.01534 2.97280 R2 2.84950 -0.00981 0.00000 -0.05251 -0.05657 2.79293 R3 2.09751 -0.00012 0.00000 0.00028 0.00028 2.09779 R4 2.18373 -0.00249 0.00000 -0.00394 -0.00394 2.17979 R5 3.02303 -0.01284 0.00000 -0.03635 -0.02988 2.99315 R6 2.09526 0.00015 0.00000 0.00127 0.00127 2.09652 R7 2.86129 0.00572 0.00000 0.02227 0.01631 2.87760 R8 3.12237 -0.00543 0.00000 -0.05338 -0.05233 3.07003 R9 2.84611 -0.00496 0.00000 0.00809 0.00160 2.84771 R10 2.07268 0.00017 0.00000 0.00700 0.00700 2.07968 R11 3.26995 -0.00793 0.00000 -0.06890 -0.07088 3.19907 R12 2.24453 -0.00048 0.00000 0.00304 0.00304 2.24757 R13 2.09454 0.00139 0.00000 -0.00298 -0.00298 2.09155 R14 2.58727 -0.00947 0.00000 -0.00601 -0.00458 2.58268 R15 2.06251 -0.00052 0.00000 0.00151 0.00151 2.06402 R16 2.05696 -0.00033 0.00000 0.00010 0.00010 2.05706 R17 2.65034 0.00427 0.00000 0.01095 0.00900 2.65934 R18 2.87346 0.00253 0.00000 0.00153 0.00078 2.87423 R19 2.30514 0.00064 0.00000 -0.00118 -0.00118 2.30395 R20 2.66163 0.00230 0.00000 -0.00213 -0.00304 2.65859 R21 2.83186 0.00118 0.00000 -0.00081 0.00065 2.83251 R22 2.30583 -0.00127 0.00000 -0.00047 -0.00047 2.30535 R23 2.94488 0.00272 0.00000 0.02016 0.01525 2.96013 R24 2.11786 0.00001 0.00000 0.00456 0.00456 2.12242 R25 2.11065 0.00047 0.00000 -0.00050 -0.00050 2.11015 A1 1.81937 0.00006 0.00000 0.00678 -0.01105 1.80831 A2 2.08281 -0.00228 0.00000 0.00070 0.00074 2.08354 A3 1.89860 0.00253 0.00000 -0.01211 0.00271 1.90131 A4 2.25100 -0.00154 0.00000 0.00142 0.01241 2.26342 A5 1.71955 -0.00082 0.00000 -0.01603 -0.01209 1.70746 A6 1.60086 0.00492 0.00000 0.00911 0.00629 1.60716 A7 2.02509 -0.00253 0.00000 0.00804 0.00625 2.03134 A8 1.97859 -0.00082 0.00000 -0.00279 -0.00660 1.97199 A9 1.75054 0.00162 0.00000 -0.00431 0.00397 1.75451 A10 1.72498 0.00249 0.00000 0.00410 0.00445 1.72943 A11 1.76450 0.00191 0.00000 -0.00434 -0.00459 1.75990 A12 2.22459 -0.00299 0.00000 0.00132 -0.00208 2.22251 A13 1.68954 -0.00519 0.00000 -0.00013 -0.00626 1.68328 A14 1.94286 0.00203 0.00000 0.00967 0.01391 1.95677 A15 2.18123 0.00226 0.00000 -0.03225 -0.03122 2.15001 A16 2.45177 -0.00144 0.00000 -0.03035 -0.02779 2.42398 A17 1.59039 0.00445 0.00000 0.02953 0.03595 1.62634 A18 1.65005 -0.00010 0.00000 0.01316 0.00667 1.65672 A19 1.63223 0.00227 0.00000 0.07556 0.07896 1.71119 A20 2.91685 0.00831 0.00000 -0.15862 -0.18693 2.72992 A21 1.98026 -0.00696 0.00000 -0.09129 -0.08797 1.89229 A22 1.67586 -0.00780 0.00000 0.12438 0.15601 1.83187 A23 1.40084 0.00528 0.00000 -0.05485 -0.00844 1.39241 A24 2.06612 0.00232 0.00000 0.00716 0.00947 2.07559 A25 2.00130 0.00019 0.00000 0.00966 0.00850 2.00980 A26 2.19113 -0.00192 0.00000 -0.01437 -0.01556 2.17557 A27 1.84725 0.00067 0.00000 0.01212 0.00212 1.84937 A28 2.18193 0.00058 0.00000 -0.00251 0.00224 2.18417 A29 2.22685 -0.00078 0.00000 -0.01100 -0.00550 2.22135 A30 1.88992 -0.00054 0.00000 -0.00502 -0.00579 1.88413 A31 2.02339 -0.00063 0.00000 -0.00174 -0.00143 2.02197 A32 2.35702 0.00135 0.00000 0.00469 0.00502 2.36204 A33 1.89501 0.00104 0.00000 0.00376 0.00152 1.89653 A34 1.91856 -0.00016 0.00000 -0.00371 -0.00173 1.91683 A35 2.00388 0.00096 0.00000 0.00870 0.00787 2.01175 A36 2.34447 -0.00047 0.00000 -0.00229 -0.00347 2.34100 A37 2.08190 0.00065 0.00000 0.00337 0.00607 2.08797 A38 1.97131 -0.00174 0.00000 0.00646 0.00455 1.97587 A39 1.78594 0.00002 0.00000 0.01079 0.00935 1.79529 A40 1.80220 0.00111 0.00000 0.00904 0.00564 1.80783 A41 1.90062 0.00000 0.00000 -0.01067 -0.01131 1.88932 A42 1.92105 -0.00008 0.00000 -0.02342 -0.01818 1.90287 A43 2.07358 0.00030 0.00000 0.00587 0.00186 2.07544 A44 1.74685 -0.00072 0.00000 0.01411 0.01218 1.75904 A45 2.06782 -0.00056 0.00000 -0.00731 -0.00328 2.06454 A46 1.75714 0.00110 0.00000 -0.00485 -0.00184 1.75530 A47 1.84179 -0.00029 0.00000 0.00351 0.00276 1.84455 A48 1.94914 0.00052 0.00000 -0.01265 -0.01305 1.93609 A49 3.61249 -0.00470 0.00000 -0.01573 -0.00901 3.60348 A50 1.55973 0.00416 0.00000 -0.00483 0.02402 1.58375 D1 0.08309 -0.00503 0.00000 -0.07309 -0.07292 0.01016 D2 -1.89613 -0.00597 0.00000 -0.08192 -0.07822 -1.97434 D3 1.96536 -0.00275 0.00000 -0.07781 -0.07381 1.89155 D4 2.74469 -0.01170 0.00000 -0.05756 -0.06585 2.67885 D5 0.76548 -0.01264 0.00000 -0.06639 -0.07114 0.69434 D6 -1.65622 -0.00943 0.00000 -0.06228 -0.06673 -1.72295 D7 -1.73814 -0.00502 0.00000 -0.05385 -0.05586 -1.79400 D8 2.56584 -0.00596 0.00000 -0.06268 -0.06115 2.50468 D9 0.14414 -0.00274 0.00000 -0.05857 -0.05674 0.08739 D10 -1.03480 0.00112 0.00000 0.05116 0.04655 -0.98826 D11 1.36991 0.00497 0.00000 0.59645 0.56014 1.93005 D12 2.65105 0.00890 0.00000 0.03356 0.04416 2.69521 D13 -1.22742 0.01276 0.00000 0.57885 0.55775 -0.66967 D14 0.91923 0.00355 0.00000 0.03469 0.04269 0.96191 D15 -2.95925 0.00740 0.00000 0.57999 0.55628 -2.40297 D16 0.52589 0.00381 0.00000 0.01054 0.01524 0.54113 D17 -2.83910 0.00617 0.00000 0.01946 0.02424 -2.81486 D18 2.64653 0.00327 0.00000 0.01377 0.01324 2.65977 D19 -0.71847 0.00563 0.00000 0.02269 0.02224 -0.69622 D20 -1.34807 0.00172 0.00000 0.01518 0.01100 -1.33708 D21 1.57012 0.00409 0.00000 0.02410 0.02000 1.59012 D22 0.64517 0.00310 0.00000 0.01485 0.01535 0.66052 D23 -1.24355 0.00212 0.00000 0.00950 0.00904 -1.23451 D24 2.91809 0.00231 0.00000 0.01888 0.01819 2.93629 D25 2.72823 0.00154 0.00000 0.02064 0.02185 2.75009 D26 0.83952 0.00056 0.00000 0.01529 0.01554 0.85506 D27 -1.28203 0.00075 0.00000 0.02468 0.02470 -1.25733 D28 -1.62929 0.00513 0.00000 0.02297 0.02276 -1.60653 D29 2.76518 0.00416 0.00000 0.01763 0.01645 2.78163 D30 0.64363 0.00435 0.00000 0.02701 0.02560 0.66924 D31 1.78980 -0.00095 0.00000 -0.05819 -0.03351 1.75630 D32 0.23008 -0.00511 0.00000 -0.05335 -0.05753 0.17255 D33 -1.20063 -0.00726 0.00000 -0.04204 -0.09282 -1.29345 D34 -1.84579 -0.00648 0.00000 -0.09291 -0.06659 -1.91238 D35 2.87767 -0.01064 0.00000 -0.08808 -0.09061 2.78706 D36 1.44696 -0.01279 0.00000 -0.07676 -0.12590 1.32106 D37 0.11125 -0.00318 0.00000 -0.08828 -0.06686 0.04439 D38 -1.44848 -0.00734 0.00000 -0.08345 -0.09088 -1.53936 D39 -2.87918 -0.00949 0.00000 -0.07213 -0.12617 -3.00535 D40 -1.17295 -0.00044 0.00000 0.01836 0.01628 -1.15667 D41 1.73564 0.00142 0.00000 0.01123 0.01070 1.74634 D42 2.73578 0.00702 0.00000 0.04143 0.03675 2.77253 D43 -0.63882 0.00887 0.00000 0.03430 0.03117 -0.60765 D44 1.01625 0.00200 0.00000 -0.00958 -0.01017 1.00608 D45 -2.35834 0.00385 0.00000 -0.01671 -0.01576 -2.37410 D46 -1.82234 0.00280 0.00000 0.05173 0.04591 -1.77642 D47 0.29882 0.00333 0.00000 0.07335 0.06343 0.36225 D48 2.36339 0.00241 0.00000 0.05511 0.04963 2.41301 D49 2.73106 0.00570 0.00000 0.03514 0.03336 2.76442 D50 -1.43097 0.00623 0.00000 0.05675 0.05088 -1.38008 D51 0.63360 0.00531 0.00000 0.03851 0.03707 0.67068 D52 0.27277 0.00650 0.00000 0.05971 0.05427 0.32704 D53 2.39393 0.00703 0.00000 0.08133 0.07179 2.46572 D54 -1.82469 0.00611 0.00000 0.06309 0.05798 -1.76671 D55 0.10911 0.00116 0.00000 0.02225 0.02289 0.13201 D56 -2.79150 -0.00101 0.00000 0.02798 0.02723 -2.76428 D57 -2.78245 -0.00187 0.00000 0.00847 0.00917 -2.77329 D58 0.60012 -0.00404 0.00000 0.01420 0.01350 0.61361 D59 0.40560 -0.00324 0.00000 0.04120 0.04115 0.44675 D60 -2.59052 -0.00440 0.00000 0.05234 0.05243 -2.53809 D61 -2.41742 0.00446 0.00000 -0.02214 -0.02074 -2.43815 D62 -0.53449 0.00441 0.00000 -0.00607 -0.00655 -0.54104 D63 1.49470 0.00532 0.00000 -0.02066 -0.02061 1.47409 D64 0.53859 0.00563 0.00000 -0.03745 -0.03637 0.50222 D65 2.42152 0.00558 0.00000 -0.02139 -0.02218 2.39934 D66 -1.83248 0.00649 0.00000 -0.03597 -0.03624 -1.86872 D67 -0.08826 0.00068 0.00000 -0.05552 -0.05677 -0.14503 D68 -3.06510 -0.00092 0.00000 -0.06867 -0.07035 -3.13545 D69 1.95502 0.00093 0.00000 0.06673 0.06486 2.01988 D70 -0.24858 0.00185 0.00000 0.04782 0.04935 -0.19922 D71 -2.28982 0.00139 0.00000 0.07474 0.07219 -2.21762 D72 -1.39619 0.00317 0.00000 0.08489 0.08358 -1.31261 D73 2.68339 0.00409 0.00000 0.06598 0.06808 2.75147 D74 0.64215 0.00362 0.00000 0.09290 0.09092 0.73308 D75 0.31162 -0.00316 0.00000 -0.02774 -0.03258 0.27904 D76 -1.81965 -0.00360 0.00000 -0.03714 -0.03808 -1.85773 D77 2.51580 -0.00401 0.00000 -0.03413 -0.03565 2.48014 D78 2.58409 -0.00265 0.00000 -0.01233 -0.01738 2.56671 D79 0.45281 -0.00310 0.00000 -0.02173 -0.02288 0.42993 D80 -1.49493 -0.00350 0.00000 -0.01872 -0.02045 -1.51538 D81 -1.67233 -0.00211 0.00000 -0.03024 -0.03539 -1.70772 D82 2.47958 -0.00255 0.00000 -0.03964 -0.04089 2.43869 D83 0.53184 -0.00296 0.00000 -0.03664 -0.03846 0.49338 Item Value Threshold Converged? Maximum Force 0.012840 0.000450 NO RMS Force 0.004606 0.000300 NO Maximum Displacement 0.278538 0.001800 NO RMS Displacement 0.048542 0.001200 NO Predicted change in Energy=-3.402717D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048705 0.628110 1.273348 2 6 0 1.540268 1.230888 -0.094050 3 6 0 1.359523 -1.315690 0.000287 4 6 0 1.819911 -0.626546 1.397578 5 1 0 0.670956 1.309258 2.064340 6 1 0 0.006473 0.157599 1.121936 7 1 0 2.807360 0.005499 1.197458 8 1 0 2.580497 -1.312327 1.817364 9 6 0 2.618815 0.385878 -0.888689 10 6 0 2.606438 -0.976005 -0.774756 11 1 0 0.692802 -2.176084 0.162611 12 1 0 2.111984 2.173716 0.028658 13 1 0 3.177569 0.940689 -1.645622 14 1 0 3.429481 -1.661344 -0.969301 15 6 0 -1.069599 1.188775 -0.336231 16 8 0 -1.904724 0.164863 -0.820545 17 6 0 -1.105166 -0.934307 -1.183584 18 6 0 0.342991 -0.553171 -1.118216 19 6 0 0.306484 1.004556 -0.957390 20 1 0 0.818701 -0.808534 -2.103062 21 1 0 0.257936 1.507359 -1.953243 22 8 0 -1.530439 1.869325 0.564284 23 8 0 -1.711487 -1.894727 -1.628809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573135 0.000000 3 C 2.344281 2.554727 0.000000 4 C 1.477956 2.398587 1.624592 0.000000 5 H 1.110101 2.328195 3.409515 2.347766 0.000000 6 H 1.153496 2.232285 2.293343 1.994848 1.629718 7 H 1.867156 2.185199 2.296735 1.189364 2.648678 8 H 2.531331 3.347167 2.189191 1.106801 3.252700 9 C 2.682969 1.583905 2.295960 2.624932 3.656113 10 C 3.032235 2.543710 1.506943 2.336619 4.126619 11 H 3.037089 3.520161 1.100519 2.279602 3.970473 12 H 2.251380 1.109433 3.569728 3.130610 2.639668 13 H 3.626313 2.274278 3.332499 3.682462 4.492523 14 H 3.992389 3.563733 2.311775 3.043623 5.063290 15 C 2.718879 2.621418 3.505171 3.827630 2.967623 16 O 3.649895 3.678611 3.677107 4.406734 4.033153 17 C 3.621716 3.587963 2.760742 3.913207 4.328649 18 C 2.759174 2.380179 1.692874 2.918201 3.702008 19 C 2.380924 1.522762 2.722054 3.239881 3.058845 20 H 3.676547 2.952292 2.230196 3.645549 4.676976 21 H 3.436464 2.275392 3.605466 4.268644 4.043612 22 O 2.948792 3.204723 4.337545 4.260117 2.722128 23 O 4.733486 4.764333 3.524250 4.820588 5.438833 6 7 8 9 10 6 H 0.000000 7 H 2.806030 0.000000 8 H 3.044652 1.473913 0.000000 9 C 3.304399 2.128907 3.195011 0.000000 10 C 3.412084 2.212092 2.613977 1.366697 0.000000 11 H 2.614848 3.209606 2.654746 3.373189 2.445578 12 H 3.113383 2.559454 3.946071 2.072382 3.287964 13 H 4.281174 3.015747 4.174308 1.092231 2.181355 14 H 4.404408 2.803612 2.933954 2.203360 1.088547 15 C 2.085067 4.333954 4.921046 3.815003 4.288569 16 O 2.725062 5.128496 5.409054 4.529448 4.653414 17 C 2.782701 4.675517 4.767883 3.962056 3.734285 18 C 2.374178 3.427473 3.768340 2.472624 2.328078 19 C 2.265157 3.449038 4.270638 2.394651 3.040685 20 H 3.463198 3.938381 4.327526 2.478252 2.233483 21 H 3.367761 4.322275 5.249991 2.822188 3.615438 22 O 2.367083 4.763534 5.347235 4.639833 5.196411 23 O 3.837972 5.658500 5.535019 4.949793 4.496436 11 12 13 14 15 11 H 0.000000 12 H 4.577421 0.000000 13 H 4.376990 2.336459 0.000000 14 H 3.005926 4.176051 2.700267 0.000000 15 C 3.831081 3.350481 4.451346 5.363364 0.000000 16 O 3.632323 4.570621 5.206953 5.640116 1.407263 17 C 2.566504 4.634587 4.697968 4.597556 2.286208 18 C 2.096839 3.446820 3.247245 3.282780 2.375139 19 C 3.394129 2.366233 2.953112 4.106126 1.520980 20 H 2.649400 3.887239 2.972085 2.971342 3.267508 21 H 4.270094 2.794541 2.989983 4.589936 2.116264 22 O 4.633517 3.694157 5.283123 6.278400 1.219200 23 O 3.011471 5.823947 5.651790 5.188349 3.404521 16 17 18 19 20 16 O 0.000000 17 C 1.406864 0.000000 18 C 2.378320 1.498899 0.000000 19 C 2.369230 2.408964 1.566432 0.000000 20 H 3.163763 2.136007 1.123135 2.205045 0.000000 21 H 2.786109 2.900372 2.224924 1.116643 2.387522 22 O 2.227786 3.331103 3.494142 2.537244 4.450182 23 O 2.220933 1.219941 2.506264 3.595671 2.794026 21 22 23 21 H 0.000000 22 O 3.109220 0.000000 23 O 3.944373 4.360105 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 -1.011360 -1.272209 0.904576 2 6 0 -1.160939 -1.094554 -0.651322 3 6 0 -1.129156 1.061699 0.718422 4 6 0 -1.851004 -0.190366 1.460425 5 1 0 -0.783830 -2.276760 1.318620 6 1 0 0.014589 -0.858682 1.231654 7 1 0 -2.738570 -0.576050 0.769005 8 1 0 -2.717557 0.251485 1.988498 9 6 0 -2.078483 0.101142 -1.138333 10 6 0 -2.157546 1.228863 -0.370314 11 1 0 -0.556899 1.685893 1.421306 12 1 0 -1.699184 -1.936229 -1.133729 13 1 0 -2.429857 0.026353 -2.169794 14 1 0 -2.950092 1.975046 -0.374414 15 6 0 1.433241 -1.113992 -0.274915 16 8 0 2.303588 -0.042520 -0.001359 17 6 0 1.550819 1.144389 0.060703 18 6 0 0.143883 0.877823 -0.382208 19 6 0 0.219778 -0.557887 -1.004047 20 1 0 -0.115878 1.613502 -1.190127 21 1 0 0.510078 -0.511182 -2.081282 22 8 0 1.717666 -2.177161 0.249704 23 8 0 2.192721 2.156828 0.286948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3211330 0.8542592 0.6577006 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 474.4130919491 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.009767 -0.005272 0.000882 Ang= 1.28 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) = 0.841294416292E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0018 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 -0.047372116 -0.013521679 0.013352043 2 6 0.012727831 -0.015841040 -0.013661646 3 6 -0.013355889 0.026005384 -0.015127512 4 6 0.044073789 0.016610055 -0.067876569 5 1 0.030337675 0.009372057 0.006094841 6 1 -0.002848490 0.005318700 0.004928723 7 1 0.010617380 -0.012019022 0.005095903 8 1 -0.037250770 -0.016219742 0.042824691 9 6 -0.005855746 0.000750449 0.000948715 10 6 0.002954188 0.013537406 0.011990777 11 1 0.024371162 -0.018495931 0.001448512 12 1 -0.019256387 0.012018182 0.001034029 13 1 0.008665113 0.001850961 0.008026508 14 1 -0.005216957 -0.002659154 -0.010524863 15 6 0.003278207 -0.004398367 0.002583239 16 8 -0.001799593 -0.004405007 0.007527483 17 6 -0.002690950 0.008148226 -0.003760447 18 6 0.002571567 -0.009892461 0.011706937 19 6 -0.002988834 -0.003907888 -0.002017042 20 1 -0.006347606 -0.003173684 -0.002015416 21 1 0.008800195 0.003125799 0.000641038 22 8 -0.004518203 0.009629910 -0.008901966 23 8 0.001104434 -0.001833156 0.005682022 ------------------------------------------------------------------- Cartesian Forces: Max 0.067876569 RMS 0.016570765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016771560 RMS 0.004460277 Search for a saddle point. Step number 59 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 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02342 0.00546 0.00946 0.01210 0.01423 Eigenvalues --- 0.01588 0.01853 0.02334 0.02698 0.02942 Eigenvalues --- 0.03075 0.03355 0.03789 0.03816 0.04153 Eigenvalues --- 0.04222 0.04624 0.04982 0.04999 0.05128 Eigenvalues --- 0.05284 0.06014 0.06772 0.07315 0.07562 Eigenvalues --- 0.08168 0.08906 0.09643 0.09893 0.10297 Eigenvalues --- 0.11705 0.12778 0.13343 0.14470 0.16820 Eigenvalues --- 0.17013 0.18766 0.22732 0.25154 0.26928 Eigenvalues --- 0.28819 0.30204 0.31764 0.32309 0.32862 Eigenvalues --- 0.34500 0.35584 0.37675 0.37766 0.38033 Eigenvalues --- 0.38566 0.39706 0.40109 0.40481 0.41603 Eigenvalues --- 0.41794 0.42824 0.43580 0.48354 0.61387 Eigenvalues --- 0.76841 1.34209 1.35424 Eigenvectors required to have negative eigenvalues: A20 D11 A22 D15 D13 1 -0.46662 0.45687 0.43923 0.38720 0.34728 D12 R8 D33 A23 D39 1 -0.09380 -0.09033 -0.08587 -0.08377 -0.07232 RFO step: Lambda0=1.317357639D-02 Lambda=-4.54806305D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.04885087 RMS(Int)= 0.00998461 Iteration 2 RMS(Cart)= 0.00499678 RMS(Int)= 0.00284690 Iteration 3 RMS(Cart)= 0.00027488 RMS(Int)= 0.00283720 Iteration 4 RMS(Cart)= 0.00000482 RMS(Int)= 0.00283719 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00283719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97280 0.00251 0.00000 -0.00597 -0.00204 2.97075 R2 2.79293 0.01147 0.00000 0.00962 0.00828 2.80121 R3 2.09779 -0.00023 0.00000 0.00046 0.00046 2.09824 R4 2.17979 -0.00024 0.00000 -0.01201 -0.01201 2.16778 R5 2.99315 -0.00532 0.00000 -0.03615 -0.03448 2.95867 R6 2.09652 0.00040 0.00000 0.00158 0.00158 2.09810 R7 2.87760 -0.00138 0.00000 0.00313 0.00210 2.87971 R8 3.07003 -0.00561 0.00000 0.02061 0.02001 3.09005 R9 2.84771 -0.00074 0.00000 -0.00463 -0.00604 2.84167 R10 2.07968 -0.00009 0.00000 0.00108 0.00108 2.08076 R11 3.19907 -0.00706 0.00000 -0.04365 -0.04425 3.15482 R12 2.24757 0.00157 0.00000 -0.00461 -0.00461 2.24296 R13 2.09155 0.00069 0.00000 0.00355 0.00355 2.09510 R14 2.58268 -0.00274 0.00000 -0.01003 -0.00941 2.57328 R15 2.06402 -0.00019 0.00000 0.00099 0.00099 2.06501 R16 2.05706 -0.00039 0.00000 0.00030 0.00030 2.05735 R17 2.65934 0.00064 0.00000 -0.00298 -0.00330 2.65604 R18 2.87423 0.00119 0.00000 -0.00393 -0.00434 2.86989 R19 2.30395 0.00051 0.00000 0.00006 0.00006 2.30401 R20 2.65859 0.00075 0.00000 -0.00105 -0.00088 2.65771 R21 2.83251 0.00164 0.00000 0.00323 0.00367 2.83618 R22 2.30535 -0.00118 0.00000 -0.00043 -0.00043 2.30492 R23 2.96013 0.00181 0.00000 -0.00466 -0.00582 2.95431 R24 2.12242 -0.00020 0.00000 0.00053 0.00053 2.12295 R25 2.11015 0.00045 0.00000 -0.00001 -0.00001 2.11014 A1 1.80831 0.00179 0.00000 0.02296 0.01710 1.82542 A2 2.08354 -0.00083 0.00000 -0.03103 -0.03396 2.04958 A3 1.90131 -0.00201 0.00000 0.02198 0.02487 1.92618 A4 2.26342 -0.00324 0.00000 -0.05014 -0.04950 2.21391 A5 1.70746 0.00011 0.00000 0.02072 0.02151 1.72896 A6 1.60716 0.00506 0.00000 0.05804 0.05906 1.66621 A7 2.03134 -0.00177 0.00000 -0.00998 -0.00993 2.02142 A8 1.97199 0.00036 0.00000 -0.00621 -0.00798 1.96400 A9 1.75451 0.00060 0.00000 0.00541 0.00703 1.76154 A10 1.72943 0.00309 0.00000 0.03776 0.03847 1.76790 A11 1.75990 0.00023 0.00000 0.01225 0.01202 1.77193 A12 2.22251 -0.00292 0.00000 -0.03915 -0.03995 2.18256 A13 1.68328 0.00064 0.00000 -0.00125 -0.00342 1.67986 A14 1.95677 -0.00189 0.00000 -0.00845 -0.00878 1.94799 A15 2.15001 0.00288 0.00000 0.00673 0.00621 2.15622 A16 2.42398 -0.00282 0.00000 -0.04066 -0.04075 2.38323 A17 1.62634 -0.00129 0.00000 0.01475 0.01647 1.64281 A18 1.65672 0.00380 0.00000 0.03675 0.03638 1.69310 A19 1.71119 -0.00180 0.00000 -0.01918 -0.01700 1.69420 A20 2.72992 -0.00765 0.00000 0.18583 0.17549 2.90541 A21 1.89229 0.00252 0.00000 0.00392 0.00312 1.89541 A22 1.83187 0.01007 0.00000 -0.17416 -0.16336 1.66851 A23 1.39241 -0.00466 0.00000 0.02598 0.03664 1.42905 A24 2.07559 0.00157 0.00000 0.00016 0.00069 2.07629 A25 2.00980 -0.00086 0.00000 0.00700 0.00662 2.01642 A26 2.17557 -0.00044 0.00000 -0.00262 -0.00302 2.17255 A27 1.84937 0.00160 0.00000 0.00837 0.00596 1.85534 A28 2.18417 -0.00150 0.00000 -0.00294 -0.00202 2.18214 A29 2.22135 0.00049 0.00000 0.00162 0.00272 2.22407 A30 1.88413 0.00056 0.00000 0.01065 0.00967 1.89380 A31 2.02197 -0.00156 0.00000 -0.00064 -0.00031 2.02166 A32 2.36204 0.00132 0.00000 -0.00580 -0.00547 2.35657 A33 1.89653 -0.00021 0.00000 0.00354 0.00279 1.89932 A34 1.91683 0.00187 0.00000 0.00762 0.00779 1.92462 A35 2.01175 -0.00083 0.00000 -0.00021 -0.00038 2.01137 A36 2.34100 -0.00079 0.00000 -0.00374 -0.00398 2.33702 A37 2.08797 -0.00117 0.00000 -0.01564 -0.01442 2.07355 A38 1.97587 0.00331 0.00000 0.01302 0.01244 1.98830 A39 1.79529 -0.00133 0.00000 -0.00649 -0.00707 1.78822 A40 1.80783 -0.00162 0.00000 -0.00294 -0.00390 1.80393 A41 1.88932 0.00130 0.00000 0.01203 0.01190 1.90122 A42 1.90287 -0.00042 0.00000 0.00166 0.00286 1.90573 A43 2.07544 0.00059 0.00000 -0.01256 -0.01347 2.06197 A44 1.75904 -0.00163 0.00000 -0.00343 -0.00364 1.75539 A45 2.06454 -0.00099 0.00000 -0.00849 -0.00751 2.05703 A46 1.75530 0.00172 0.00000 0.01479 0.01538 1.77068 A47 1.84455 -0.00043 0.00000 0.00424 0.00392 1.84847 A48 1.93609 0.00134 0.00000 0.01134 0.01084 1.94693 A49 3.60348 0.00072 0.00000 -0.01527 -0.01387 3.58961 A50 1.58375 0.00317 0.00000 0.01312 0.02091 1.60467 D1 0.01016 -0.00371 0.00000 -0.02293 -0.02292 -0.01275 D2 -1.97434 -0.00681 0.00000 -0.06099 -0.06059 -2.03493 D3 1.89155 -0.00372 0.00000 -0.00897 -0.00836 1.88320 D4 2.67885 -0.00848 0.00000 -0.13434 -0.13580 2.54305 D5 0.69434 -0.01158 0.00000 -0.17241 -0.17347 0.52087 D6 -1.72295 -0.00849 0.00000 -0.12039 -0.12124 -1.84419 D7 -1.79400 -0.00390 0.00000 -0.06255 -0.06316 -1.85715 D8 2.50468 -0.00700 0.00000 -0.10062 -0.10083 2.40386 D9 0.08739 -0.00391 0.00000 -0.04860 -0.04859 0.03880 D10 -0.98826 0.00340 0.00000 0.01846 0.01585 -0.97241 D11 1.93005 0.01249 0.00000 -0.11673 -0.12204 1.80801 D12 2.69521 0.00768 0.00000 0.13503 0.13407 2.82928 D13 -0.66967 0.01677 0.00000 -0.00016 -0.00382 -0.67349 D14 0.96191 0.00175 0.00000 0.05386 0.05411 1.01602 D15 -2.40297 0.01085 0.00000 -0.08134 -0.08378 -2.48675 D16 0.54113 0.00232 0.00000 0.03530 0.03647 0.57759 D17 -2.81486 0.00354 0.00000 0.05654 0.05769 -2.75717 D18 2.65977 0.00399 0.00000 0.04847 0.04800 2.70777 D19 -0.69622 0.00521 0.00000 0.06972 0.06923 -0.62699 D20 -1.33708 0.00212 0.00000 0.02541 0.02490 -1.31218 D21 1.59012 0.00334 0.00000 0.04666 0.04612 1.63624 D22 0.66052 0.00391 0.00000 0.03646 0.03595 0.69647 D23 -1.23451 0.00267 0.00000 0.02570 0.02500 -1.20951 D24 2.93629 0.00272 0.00000 0.01860 0.01815 2.95443 D25 2.75009 0.00228 0.00000 0.03153 0.03164 2.78173 D26 0.85506 0.00104 0.00000 0.02077 0.02069 0.87575 D27 -1.25733 0.00110 0.00000 0.01366 0.01384 -1.24350 D28 -1.60653 0.00523 0.00000 0.07422 0.07343 -1.53310 D29 2.78163 0.00399 0.00000 0.06345 0.06248 2.84410 D30 0.66924 0.00405 0.00000 0.05635 0.05562 0.72486 D31 1.75630 -0.00464 0.00000 -0.02372 -0.01657 1.73973 D32 0.17255 -0.00781 0.00000 -0.03684 -0.03748 0.13506 D33 -1.29345 -0.00647 0.00000 -0.01237 -0.02523 -1.31868 D34 -1.91238 -0.00975 0.00000 -0.09051 -0.08314 -1.99552 D35 2.78706 -0.01292 0.00000 -0.10363 -0.10405 2.68300 D36 1.32106 -0.01157 0.00000 -0.07916 -0.09180 1.22926 D37 0.04439 -0.00410 0.00000 -0.04215 -0.03558 0.00881 D38 -1.53936 -0.00728 0.00000 -0.05527 -0.05649 -1.59585 D39 -3.00535 -0.00593 0.00000 -0.03081 -0.04424 -3.04960 D40 -1.15667 -0.00238 0.00000 -0.00106 -0.00078 -1.15745 D41 1.74634 0.00019 0.00000 0.02860 0.02921 1.77555 D42 2.77253 0.00396 0.00000 0.07087 0.06910 2.84163 D43 -0.60765 0.00653 0.00000 0.10053 0.09909 -0.50856 D44 1.00608 0.00041 0.00000 0.00817 0.00794 1.01402 D45 -2.37410 0.00298 0.00000 0.03783 0.03793 -2.33617 D46 -1.77642 0.00399 0.00000 0.05338 0.05224 -1.72419 D47 0.36225 0.00376 0.00000 0.04786 0.04574 0.40799 D48 2.41301 0.00405 0.00000 0.05218 0.05083 2.46384 D49 2.76442 0.00359 0.00000 0.04381 0.04405 2.80848 D50 -1.38008 0.00337 0.00000 0.03829 0.03755 -1.34253 D51 0.67068 0.00366 0.00000 0.04261 0.04264 0.71331 D52 0.32704 0.00602 0.00000 0.07552 0.07430 0.40134 D53 2.46572 0.00579 0.00000 0.07000 0.06780 2.53352 D54 -1.76671 0.00608 0.00000 0.07432 0.07289 -1.69382 D55 0.13201 -0.00231 0.00000 -0.02194 -0.02186 0.11015 D56 -2.76428 -0.00460 0.00000 -0.05164 -0.05196 -2.81623 D57 -2.77329 -0.00364 0.00000 -0.04666 -0.04644 -2.81973 D58 0.61361 -0.00593 0.00000 -0.07636 -0.07654 0.53707 D59 0.44675 -0.00370 0.00000 -0.05732 -0.05737 0.38938 D60 -2.53809 -0.00544 0.00000 -0.07845 -0.07846 -2.61655 D61 -2.43815 0.00404 0.00000 0.05223 0.05281 -2.38534 D62 -0.54104 0.00341 0.00000 0.05283 0.05302 -0.48802 D63 1.47409 0.00542 0.00000 0.07258 0.07261 1.54670 D64 0.50222 0.00587 0.00000 0.08064 0.08094 0.58316 D65 2.39934 0.00524 0.00000 0.08124 0.08115 2.48048 D66 -1.86872 0.00724 0.00000 0.10099 0.10074 -1.76798 D67 -0.14503 0.00178 0.00000 0.03363 0.03337 -0.11165 D68 -3.13545 0.00051 0.00000 0.01379 0.01342 -3.12204 D69 2.01988 0.00299 0.00000 0.00643 0.00610 2.02598 D70 -0.19922 0.00079 0.00000 0.00277 0.00315 -0.19607 D71 -2.21762 0.00150 0.00000 -0.00282 -0.00330 -2.22092 D72 -1.31261 0.00469 0.00000 0.03229 0.03201 -1.28060 D73 2.75147 0.00248 0.00000 0.02863 0.02906 2.78053 D74 0.73308 0.00320 0.00000 0.02303 0.02261 0.75569 D75 0.27904 -0.00155 0.00000 -0.02953 -0.03102 0.24802 D76 -1.85773 -0.00222 0.00000 -0.01996 -0.02057 -1.87830 D77 2.48014 -0.00303 0.00000 -0.03588 -0.03663 2.44352 D78 2.56671 -0.00203 0.00000 -0.04296 -0.04410 2.52260 D79 0.42993 -0.00269 0.00000 -0.03339 -0.03365 0.39628 D80 -1.51538 -0.00351 0.00000 -0.04931 -0.04970 -1.56508 D81 -1.70772 -0.00154 0.00000 -0.02998 -0.03122 -1.73894 D82 2.43869 -0.00220 0.00000 -0.02041 -0.02076 2.41793 D83 0.49338 -0.00302 0.00000 -0.03633 -0.03682 0.45656 Item Value Threshold Converged? Maximum Force 0.016772 0.000450 NO RMS Force 0.004460 0.000300 NO Maximum Displacement 0.250761 0.001800 NO RMS Displacement 0.052425 0.001200 NO Predicted change in Energy=-1.900076D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032444 0.619904 1.262324 2 6 0 1.524508 1.233034 -0.099037 3 6 0 1.361234 -1.308236 -0.019091 4 6 0 1.803251 -0.638143 1.405486 5 1 0 0.756756 1.327725 2.072167 6 1 0 -0.018359 0.175423 1.143248 7 1 0 2.809308 -0.029997 1.241796 8 1 0 2.517469 -1.438843 1.684667 9 6 0 2.622919 0.415090 -0.857821 10 6 0 2.613720 -0.943575 -0.767124 11 1 0 0.754644 -2.214981 0.130130 12 1 0 2.034328 2.210296 0.034138 13 1 0 3.224424 0.983365 -1.571520 14 1 0 3.432890 -1.626844 -0.984800 15 6 0 -1.070854 1.209643 -0.373375 16 8 0 -1.905462 0.152393 -0.774779 17 6 0 -1.104733 -0.946660 -1.133767 18 6 0 0.345784 -0.561782 -1.113972 19 6 0 0.304513 0.995334 -0.980689 20 1 0 0.809090 -0.835850 -2.100023 21 1 0 0.278439 1.492035 -1.980432 22 8 0 -1.536893 1.967199 0.460558 23 8 0 -1.713942 -1.928751 -1.523717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572056 0.000000 3 C 2.338343 2.547764 0.000000 4 C 1.482336 2.417145 1.635184 0.000000 5 H 1.110343 2.304894 3.418632 2.324704 0.000000 6 H 1.147140 2.245496 2.335713 2.012194 1.670776 7 H 1.892099 2.245839 2.306654 1.186924 2.597286 8 H 2.573346 3.362514 2.063185 1.108679 3.302145 9 C 2.658303 1.565661 2.294595 2.627492 3.591699 10 C 3.010574 2.523955 1.503746 2.338885 4.082731 11 H 3.065226 3.540341 1.101093 2.283096 4.040084 12 H 2.245342 1.110268 3.582731 3.169795 2.562165 13 H 3.601049 2.262798 3.336607 3.675811 4.414117 14 H 3.982409 3.550408 2.307784 3.057241 5.023566 15 C 2.728950 2.609925 3.518563 3.852161 3.055287 16 O 3.605503 3.659113 3.657295 4.374135 4.071107 17 C 3.572520 3.568562 2.730244 3.872901 4.349250 18 C 2.741289 2.375046 1.669460 2.911651 3.727012 19 C 2.387873 1.523876 2.710675 3.257037 3.104020 20 H 3.670761 2.965813 2.204153 3.649115 4.700103 21 H 3.441599 2.271434 3.586198 4.281022 4.084035 22 O 3.009904 3.197549 4.399735 4.340191 2.875245 23 O 4.669080 4.744908 3.479317 4.755687 5.444205 6 7 8 9 10 6 H 0.000000 7 H 2.836832 0.000000 8 H 3.054409 1.505375 0.000000 9 C 3.322359 2.154352 3.148401 0.000000 10 C 3.439407 2.215545 2.503165 1.361719 0.000000 11 H 2.708870 3.198688 2.475182 3.373984 2.424397 12 H 3.095862 2.660441 4.034091 2.089210 3.305241 13 H 4.305622 3.018935 4.119421 1.092754 2.175571 14 H 4.437102 2.810072 2.828321 2.200379 1.088705 15 C 2.116010 4.381911 4.911830 3.809195 4.285729 16 O 2.690820 5.131170 5.305019 4.536755 4.650185 17 C 2.761172 4.669399 4.615860 3.978178 3.736487 18 C 2.402314 3.449839 3.649361 2.491031 2.325856 19 C 2.299479 3.502105 4.233971 2.393070 3.022815 20 H 3.496591 3.977189 4.195956 2.529406 2.246089 21 H 3.402783 4.370884 5.199639 2.813654 3.585784 22 O 2.445908 4.846503 5.434833 4.631544 5.216071 23 O 3.796742 5.631441 5.332784 4.974472 4.502407 11 12 13 14 15 11 H 0.000000 12 H 4.607590 0.000000 13 H 4.384614 2.345171 0.000000 14 H 2.960064 4.209258 2.683447 0.000000 15 C 3.913312 3.287785 4.464994 5.357538 0.000000 16 O 3.674165 4.517882 5.257475 5.630968 1.405516 17 C 2.581348 4.602617 4.760066 4.590737 2.286698 18 C 2.109034 3.442928 3.298999 3.268221 2.386062 19 C 3.426756 2.344839 2.979111 4.081982 1.518682 20 H 2.622699 3.915975 3.069641 2.958669 3.271016 21 H 4.292227 2.767226 3.017413 4.546344 2.117303 22 O 4.780267 3.604795 5.269479 6.301186 1.219232 23 O 2.985140 5.797254 5.733251 5.183770 3.403876 16 17 18 19 20 16 O 0.000000 17 C 1.406399 0.000000 18 C 2.386044 1.500841 0.000000 19 C 2.374224 2.404318 1.563354 0.000000 20 H 3.178316 2.146776 1.123416 2.204709 0.000000 21 H 2.831548 2.928692 2.230123 1.116637 2.390594 22 O 2.226077 3.349508 3.524111 2.532289 4.462879 23 O 2.220079 1.219713 2.505787 3.594345 2.809315 21 22 23 21 H 0.000000 22 O 3.078903 0.000000 23 O 3.984965 4.375742 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967780 -1.214339 0.982195 2 6 0 -1.129475 -1.145834 -0.580022 3 6 0 -1.144228 1.091809 0.638107 4 6 0 -1.828095 -0.121486 1.494884 5 1 0 -0.821660 -2.216263 1.437891 6 1 0 0.055337 -0.801252 1.296074 7 1 0 -2.739041 -0.558224 0.871806 8 1 0 -2.632820 0.499207 1.937972 9 6 0 -2.096374 -0.037920 -1.117540 10 6 0 -2.190413 1.140085 -0.440975 11 1 0 -0.638921 1.817141 1.294586 12 1 0 -1.594150 -2.062469 -1.000202 13 1 0 -2.501300 -0.210924 -2.117648 14 1 0 -2.987866 1.878442 -0.505602 15 6 0 1.460105 -1.097736 -0.258347 16 8 0 2.292301 -0.002804 0.031564 17 6 0 1.516198 1.170062 0.029631 18 6 0 0.119525 0.868676 -0.429711 19 6 0 0.228971 -0.587910 -0.986894 20 1 0 -0.146549 1.566159 -1.269226 21 1 0 0.491447 -0.593259 -2.072231 22 8 0 1.790226 -2.161770 0.237009 23 8 0 2.130587 2.200699 0.248753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3193747 0.8560763 0.6585670 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 474.4443524178 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 0.021095 -0.001919 -0.010188 Ang= 2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.673308124327E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0014 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 -0.040950262 -0.011201930 0.023517038 2 6 0.011621261 -0.012880057 -0.009197490 3 6 -0.016737357 0.025042192 -0.019185636 4 6 0.042042550 0.014261290 -0.080095858 5 1 0.025493631 0.005850846 0.003731385 6 1 -0.002918204 0.007055763 0.003363310 7 1 0.006996938 -0.009926337 0.006938164 8 1 -0.033571980 -0.013690868 0.053349011 9 6 -0.001716551 0.005107874 -0.002829334 10 6 0.004366615 0.009032667 0.008779622 11 1 0.022326131 -0.014962514 0.000952907 12 1 -0.016905576 0.009188917 0.000645231 13 1 0.007685939 0.001658554 0.007433272 14 1 -0.004491919 -0.002042721 -0.009378882 15 6 0.002752866 -0.004111676 0.003750976 16 8 0.000091871 -0.003740519 0.005967652 17 6 -0.001990508 0.006402357 -0.003195843 18 6 -0.000897210 -0.012045786 0.010873202 19 6 -0.001489727 -0.004392456 0.000216557 20 1 -0.007199579 -0.002509219 -0.002682429 21 1 0.008363332 0.002262448 0.000618937 22 8 -0.003699030 0.007641473 -0.008435636 23 8 0.000826767 -0.002000297 0.004863845 ------------------------------------------------------------------- Cartesian Forces: Max 0.080095858 RMS 0.016942375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013114271 RMS 0.004007207 Search for a saddle point. Step number 60 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 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02118 0.00385 0.00954 0.01221 0.01440 Eigenvalues --- 0.01591 0.01870 0.02293 0.02716 0.03061 Eigenvalues --- 0.03147 0.03454 0.03807 0.03876 0.04183 Eigenvalues --- 0.04335 0.04633 0.04989 0.05034 0.05164 Eigenvalues --- 0.05417 0.06018 0.06763 0.07338 0.07613 Eigenvalues --- 0.08269 0.09014 0.09778 0.10016 0.10374 Eigenvalues --- 0.11730 0.12861 0.13417 0.14558 0.16875 Eigenvalues --- 0.17122 0.18811 0.22829 0.25237 0.27007 Eigenvalues --- 0.28796 0.30440 0.31848 0.32318 0.32934 Eigenvalues --- 0.34698 0.35784 0.37724 0.37789 0.38075 Eigenvalues --- 0.38674 0.39721 0.40120 0.40508 0.41647 Eigenvalues --- 0.41816 0.42859 0.43693 0.48415 0.61449 Eigenvalues --- 0.76987 1.34218 1.35430 Eigenvectors required to have negative eigenvalues: D11 D15 D13 A20 A22 1 0.51987 0.46174 0.44482 -0.37010 0.33111 A23 R8 A19 D12 D3 1 -0.12536 -0.08834 0.05656 -0.05382 -0.05275 RFO step: Lambda0=1.581770458D-02 Lambda=-3.86751408D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.03623412 RMS(Int)= 0.02270215 Iteration 2 RMS(Cart)= 0.01847645 RMS(Int)= 0.00593780 Iteration 3 RMS(Cart)= 0.00102560 RMS(Int)= 0.00527170 Iteration 4 RMS(Cart)= 0.00006127 RMS(Int)= 0.00527134 Iteration 5 RMS(Cart)= 0.00000155 RMS(Int)= 0.00527134 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00527134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97075 0.00121 0.00000 -0.01100 -0.00452 2.96624 R2 2.80121 0.00827 0.00000 0.00956 0.00675 2.80796 R3 2.09824 0.00012 0.00000 0.00306 0.00306 2.10131 R4 2.16778 -0.00041 0.00000 -0.01548 -0.01548 2.15231 R5 2.95867 -0.00294 0.00000 -0.04016 -0.03731 2.92136 R6 2.09810 0.00040 0.00000 0.00322 0.00322 2.10132 R7 2.87971 -0.00069 0.00000 0.00527 0.00405 2.88376 R8 3.09005 0.00216 0.00000 0.06093 0.05807 3.14811 R9 2.84167 0.00389 0.00000 0.00398 0.00178 2.84345 R10 2.08076 0.00015 0.00000 0.00288 0.00288 2.08364 R11 3.15482 -0.00827 0.00000 -0.06540 -0.06589 3.08893 R12 2.24296 -0.00011 0.00000 -0.01397 -0.01397 2.22899 R13 2.09510 0.00169 0.00000 0.00474 0.00474 2.09984 R14 2.57328 0.00033 0.00000 -0.00741 -0.00626 2.56701 R15 2.06501 0.00024 0.00000 0.00076 0.00076 2.06576 R16 2.05735 -0.00022 0.00000 0.00024 0.00024 2.05760 R17 2.65604 0.00118 0.00000 0.00121 0.00065 2.65669 R18 2.86989 0.00081 0.00000 -0.00241 -0.00305 2.86684 R19 2.30401 0.00039 0.00000 0.00033 0.00033 2.30434 R20 2.65771 -0.00009 0.00000 -0.00014 0.00004 2.65774 R21 2.83618 -0.00003 0.00000 -0.00279 -0.00209 2.83409 R22 2.30492 -0.00036 0.00000 -0.00043 -0.00043 2.30450 R23 2.95431 0.00184 0.00000 0.00023 -0.00024 2.95407 R24 2.12295 0.00000 0.00000 0.00057 0.00057 2.12352 R25 2.11014 0.00026 0.00000 0.00027 0.00027 2.11040 A1 1.82542 0.00330 0.00000 0.03413 0.02347 1.84889 A2 2.04958 -0.00156 0.00000 -0.04322 -0.04596 2.00362 A3 1.92618 -0.00295 0.00000 0.00844 0.01236 1.93853 A4 2.21391 -0.00408 0.00000 -0.07183 -0.06909 2.14482 A5 1.72896 0.00109 0.00000 0.03417 0.03575 1.76471 A6 1.66621 0.00448 0.00000 0.07223 0.07347 1.73969 A7 2.02142 0.00130 0.00000 0.00963 0.00970 2.03112 A8 1.96400 -0.00007 0.00000 -0.01428 -0.01710 1.94690 A9 1.76154 -0.00159 0.00000 -0.00426 -0.00185 1.75969 A10 1.76790 0.00164 0.00000 0.03385 0.03467 1.80257 A11 1.77193 0.00021 0.00000 0.01536 0.01449 1.78642 A12 2.18256 -0.00115 0.00000 -0.03590 -0.03690 2.14567 A13 1.67986 0.00199 0.00000 0.01132 0.00693 1.68679 A14 1.94799 -0.00275 0.00000 -0.03637 -0.03610 1.91189 A15 2.15622 0.00251 0.00000 0.03125 0.02780 2.18401 A16 2.38323 -0.00328 0.00000 -0.05849 -0.05924 2.32399 A17 1.64281 -0.00064 0.00000 0.02716 0.02984 1.67265 A18 1.69310 0.00304 0.00000 0.04158 0.04184 1.73494 A19 1.69420 -0.00300 0.00000 -0.03777 -0.03114 1.66306 A20 2.90541 -0.01039 0.00000 0.14930 0.11911 3.02452 A21 1.89541 0.00594 0.00000 0.02641 0.02283 1.91824 A22 1.66851 0.01311 0.00000 -0.13148 -0.10156 1.56695 A23 1.42905 -0.00643 0.00000 0.03273 0.04600 1.47505 A24 2.07629 -0.00120 0.00000 -0.02050 -0.01906 2.05723 A25 2.01642 0.00070 0.00000 0.01984 0.01905 2.03547 A26 2.17255 0.00072 0.00000 0.00608 0.00513 2.17769 A27 1.85534 0.00204 0.00000 0.01230 0.00923 1.86457 A28 2.18214 -0.00140 0.00000 -0.00525 -0.00379 2.17836 A29 2.22407 -0.00022 0.00000 -0.00150 -0.00024 2.22383 A30 1.89380 0.00055 0.00000 0.01270 0.01118 1.90498 A31 2.02166 -0.00097 0.00000 -0.00217 -0.00172 2.01994 A32 2.35657 0.00067 0.00000 -0.00513 -0.00474 2.35182 A33 1.89932 0.00065 0.00000 0.01025 0.00936 1.90868 A34 1.92462 0.00005 0.00000 -0.00280 -0.00226 1.92236 A35 2.01137 0.00024 0.00000 0.00584 0.00549 2.01686 A36 2.33702 -0.00009 0.00000 0.00002 -0.00039 2.33663 A37 2.07355 -0.00174 0.00000 -0.01222 -0.01069 2.06287 A38 1.98830 0.00096 0.00000 -0.02043 -0.02104 1.96727 A39 1.78822 0.00070 0.00000 0.02135 0.02043 1.80865 A40 1.80393 0.00076 0.00000 0.01170 0.00979 1.81372 A41 1.90122 0.00019 0.00000 0.00401 0.00398 1.90520 A42 1.90573 -0.00094 0.00000 -0.00410 -0.00205 1.90368 A43 2.06197 0.00079 0.00000 -0.00610 -0.00775 2.05422 A44 1.75539 0.00060 0.00000 0.01652 0.01648 1.77188 A45 2.05703 -0.00190 0.00000 -0.02680 -0.02541 2.03162 A46 1.77068 -0.00014 0.00000 0.00736 0.00808 1.77876 A47 1.84847 0.00045 0.00000 0.01212 0.01187 1.86033 A48 1.94693 0.00049 0.00000 0.00253 0.00197 1.94890 A49 3.58961 0.00294 0.00000 -0.01137 -0.00831 3.58130 A50 1.60467 -0.00048 0.00000 -0.01900 -0.00747 1.59720 D1 -0.01275 -0.00280 0.00000 -0.03344 -0.03444 -0.04720 D2 -2.03493 -0.00579 0.00000 -0.07396 -0.07402 -2.10895 D3 1.88320 -0.00300 0.00000 -0.01439 -0.01487 1.86833 D4 2.54305 -0.00724 0.00000 -0.16320 -0.16534 2.37770 D5 0.52087 -0.01023 0.00000 -0.20371 -0.20492 0.31595 D6 -1.84419 -0.00744 0.00000 -0.14415 -0.14577 -1.98996 D7 -1.85715 -0.00444 0.00000 -0.09089 -0.09159 -1.94874 D8 2.40386 -0.00744 0.00000 -0.13140 -0.13117 2.27269 D9 0.03880 -0.00465 0.00000 -0.07184 -0.07202 -0.03322 D10 -0.97241 0.00384 0.00000 0.03933 0.03406 -0.93835 D11 1.80801 0.00870 0.00000 -0.31719 -0.32198 1.48603 D12 2.82928 0.00729 0.00000 0.16677 0.16366 2.99294 D13 -0.67349 0.01215 0.00000 -0.18974 -0.19238 -0.86587 D14 1.01602 0.00202 0.00000 0.07043 0.06877 1.08480 D15 -2.48675 0.00688 0.00000 -0.28609 -0.28727 -2.77402 D16 0.57759 0.00163 0.00000 0.04433 0.04571 0.62330 D17 -2.75717 0.00292 0.00000 0.07405 0.07593 -2.68124 D18 2.70777 0.00338 0.00000 0.05544 0.05471 2.76248 D19 -0.62699 0.00466 0.00000 0.08516 0.08493 -0.54207 D20 -1.31218 0.00290 0.00000 0.03686 0.03561 -1.27657 D21 1.63624 0.00418 0.00000 0.06658 0.06583 1.70207 D22 0.69647 0.00155 0.00000 0.02848 0.02781 0.72428 D23 -1.20951 0.00103 0.00000 0.01158 0.01077 -1.19874 D24 2.95443 0.00102 0.00000 0.01080 0.01022 2.96465 D25 2.78173 0.00247 0.00000 0.04254 0.04259 2.82432 D26 0.87575 0.00195 0.00000 0.02564 0.02555 0.90129 D27 -1.24350 0.00193 0.00000 0.02487 0.02500 -1.21850 D28 -1.53310 0.00422 0.00000 0.08192 0.08077 -1.45233 D29 2.84410 0.00370 0.00000 0.06501 0.06373 2.90783 D30 0.72486 0.00368 0.00000 0.06424 0.06318 0.78804 D31 1.73973 -0.00611 0.00000 -0.03698 -0.02594 1.71379 D32 0.13506 -0.00563 0.00000 -0.01798 -0.01847 0.11659 D33 -1.31868 -0.00348 0.00000 -0.01109 -0.03226 -1.35095 D34 -1.99552 -0.01090 0.00000 -0.13341 -0.12101 -2.11652 D35 2.68300 -0.01042 0.00000 -0.11441 -0.11354 2.56946 D36 1.22926 -0.00826 0.00000 -0.10752 -0.12734 1.10192 D37 0.00881 -0.00725 0.00000 -0.08472 -0.07449 -0.06568 D38 -1.59585 -0.00677 0.00000 -0.06572 -0.06702 -1.66288 D39 -3.04960 -0.00462 0.00000 -0.05883 -0.08082 -3.13042 D40 -1.15745 -0.00153 0.00000 -0.01098 -0.00840 -1.16585 D41 1.77555 0.00049 0.00000 0.01554 0.01829 1.79384 D42 2.84163 0.00392 0.00000 0.09945 0.09730 2.93893 D43 -0.50856 0.00594 0.00000 0.12597 0.12399 -0.38456 D44 1.01402 0.00123 0.00000 0.02766 0.02735 1.04137 D45 -2.33617 0.00326 0.00000 0.05418 0.05404 -2.28213 D46 -1.72419 0.00488 0.00000 0.08797 0.08566 -1.63853 D47 0.40799 0.00534 0.00000 0.07515 0.07147 0.47946 D48 2.46384 0.00511 0.00000 0.07356 0.07119 2.53503 D49 2.80848 0.00241 0.00000 0.04949 0.04953 2.85801 D50 -1.34253 0.00287 0.00000 0.03667 0.03534 -1.30719 D51 0.71331 0.00264 0.00000 0.03508 0.03506 0.74838 D52 0.40134 0.00524 0.00000 0.09284 0.09092 0.49226 D53 2.53352 0.00570 0.00000 0.08002 0.07673 2.61024 D54 -1.69382 0.00547 0.00000 0.07843 0.07645 -1.61737 D55 0.11015 -0.00149 0.00000 -0.01993 -0.01903 0.09112 D56 -2.81623 -0.00340 0.00000 -0.04676 -0.04612 -2.86236 D57 -2.81973 -0.00287 0.00000 -0.05373 -0.05326 -2.87298 D58 0.53707 -0.00478 0.00000 -0.08056 -0.08035 0.45672 D59 0.38938 -0.00287 0.00000 -0.06810 -0.06849 0.32089 D60 -2.61655 -0.00448 0.00000 -0.10021 -0.10062 -2.71717 D61 -2.38534 0.00265 0.00000 0.05077 0.05113 -2.33421 D62 -0.48802 0.00359 0.00000 0.07286 0.07293 -0.41509 D63 1.54670 0.00423 0.00000 0.08322 0.08310 1.62980 D64 0.58316 0.00451 0.00000 0.09261 0.09275 0.67591 D65 2.48048 0.00545 0.00000 0.11470 0.11454 2.59503 D66 -1.76798 0.00610 0.00000 0.12506 0.12472 -1.64326 D67 -0.11165 0.00126 0.00000 0.03551 0.03512 -0.07653 D68 -3.12204 0.00001 0.00000 0.01596 0.01552 -3.10652 D69 2.02598 0.00158 0.00000 -0.01569 -0.01611 2.00987 D70 -0.19607 0.00088 0.00000 0.01042 0.01119 -0.18488 D71 -2.22092 0.00150 0.00000 0.00755 0.00686 -2.21406 D72 -1.28060 0.00319 0.00000 0.00943 0.00902 -1.27158 D73 2.78053 0.00249 0.00000 0.03554 0.03633 2.81686 D74 0.75569 0.00311 0.00000 0.03268 0.03199 0.78768 D75 0.24802 -0.00048 0.00000 -0.02489 -0.02711 0.22091 D76 -1.87830 -0.00150 0.00000 -0.02671 -0.02762 -1.90593 D77 2.44352 -0.00212 0.00000 -0.04526 -0.04616 2.39735 D78 2.52260 -0.00148 0.00000 -0.04558 -0.04751 2.47510 D79 0.39628 -0.00250 0.00000 -0.04740 -0.04803 0.34826 D80 -1.56508 -0.00312 0.00000 -0.06595 -0.06657 -1.63165 D81 -1.73894 -0.00129 0.00000 -0.03689 -0.03890 -1.77784 D82 2.41793 -0.00231 0.00000 -0.03872 -0.03942 2.37850 D83 0.45656 -0.00293 0.00000 -0.05727 -0.05796 0.39860 Item Value Threshold Converged? Maximum Force 0.013114 0.000450 NO RMS Force 0.004007 0.000300 NO Maximum Displacement 0.240899 0.001800 NO RMS Displacement 0.055082 0.001200 NO Predicted change in Energy=-1.797918D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023498 0.611973 1.251646 2 6 0 1.520786 1.227092 -0.104149 3 6 0 1.353585 -1.288069 -0.059912 4 6 0 1.775398 -0.658081 1.423478 5 1 0 0.884234 1.347237 2.074116 6 1 0 -0.043462 0.224495 1.158551 7 1 0 2.788740 -0.061231 1.332892 8 1 0 2.432244 -1.535839 1.604680 9 6 0 2.638608 0.453452 -0.840233 10 6 0 2.618391 -0.903400 -0.778512 11 1 0 0.829043 -2.247418 0.082447 12 1 0 1.963250 2.236536 0.043267 13 1 0 3.288411 1.038063 -1.496718 14 1 0 3.429424 -1.588778 -1.019434 15 6 0 -1.066650 1.214808 -0.399788 16 8 0 -1.901750 0.128680 -0.715018 17 6 0 -1.112074 -0.973394 -1.088989 18 6 0 0.335373 -0.582618 -1.126436 19 6 0 0.307894 0.974847 -0.995217 20 1 0 0.766327 -0.859300 -2.126670 21 1 0 0.313789 1.472960 -1.994738 22 8 0 -1.542534 2.047442 0.353342 23 8 0 -1.727044 -1.971675 -1.424241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569664 0.000000 3 C 2.332231 2.521100 0.000000 4 C 1.485906 2.439743 1.665911 0.000000 5 H 1.111964 2.272547 3.423332 2.288843 0.000000 6 H 1.138951 2.246438 2.392539 2.038965 1.720299 7 H 1.891001 2.309235 2.346211 1.179532 2.482003 8 H 2.592739 3.374113 1.998940 1.111189 3.305879 9 C 2.647577 1.545918 2.300669 2.665525 3.517116 10 C 2.993590 2.489678 1.504689 2.370565 4.026183 11 H 3.095312 3.547611 1.102616 2.284720 4.109907 12 H 2.232156 1.111973 3.578433 3.212332 2.465659 13 H 3.586765 2.258202 3.349456 3.700494 4.315844 14 H 3.973612 3.522750 2.306559 3.093512 4.966712 15 C 2.731184 2.604300 3.498207 3.861250 3.153361 16 O 3.557866 3.646014 3.610200 4.325919 4.126240 17 C 3.542969 3.569874 2.690259 3.840496 4.401796 18 C 2.748788 2.392765 1.634591 2.929407 3.777449 19 C 2.385824 1.526019 2.662528 3.266513 3.145098 20 H 3.693751 3.002138 2.190937 3.696250 4.746505 21 H 3.432782 2.256462 3.528174 4.285071 4.110570 22 O 3.074418 3.204092 4.436657 4.412904 3.056232 23 O 4.626131 4.745856 3.437875 4.701291 5.483836 6 7 8 9 10 6 H 0.000000 7 H 2.851912 0.000000 8 H 3.070330 1.541243 0.000000 9 C 3.352769 2.238282 3.158712 0.000000 10 C 3.479917 2.279538 2.472698 1.358405 0.000000 11 H 2.833658 3.191150 2.322454 3.379432 2.397791 12 H 3.052714 2.761213 4.109597 2.101445 3.311152 13 H 4.337479 3.076493 4.120275 1.093155 2.175782 14 H 4.482468 2.877032 2.807694 2.197318 1.088835 15 C 2.110937 4.415256 4.881210 3.808227 4.267290 16 O 2.640582 5.121591 5.189906 4.553680 4.636905 17 C 2.761939 4.681228 4.487135 4.020619 3.744017 18 C 2.452776 3.512712 3.572742 2.541700 2.331549 19 C 2.307639 3.556422 4.192359 2.393344 2.985493 20 H 3.552893 4.086030 4.141975 2.623675 2.291204 21 H 3.410209 4.421792 5.147478 2.788738 3.526682 22 O 2.493735 4.915888 5.495872 4.631131 5.225118 23 O 3.785291 5.625290 5.163718 5.028043 4.521170 11 12 13 14 15 11 H 0.000000 12 H 4.625344 0.000000 13 H 4.397345 2.358801 0.000000 14 H 2.899988 4.232260 2.673571 0.000000 15 C 3.976583 3.228083 4.494558 5.334673 0.000000 16 O 3.706618 4.467245 5.326894 5.609255 1.405858 17 C 2.600641 4.587295 4.855560 4.583529 2.294622 18 C 2.115813 3.459164 3.388827 3.255297 2.392578 19 C 3.437434 2.326050 3.023074 4.039395 1.517066 20 H 2.609791 3.965533 3.218343 2.974928 3.262491 21 H 4.292016 2.730794 3.047218 4.475784 2.125116 22 O 4.913612 3.524546 5.270635 6.310862 1.219405 23 O 2.979886 5.786268 5.849663 5.186486 3.411642 16 17 18 19 20 16 O 0.000000 17 C 1.406417 0.000000 18 C 2.383260 1.499737 0.000000 19 C 2.382654 2.412623 1.563225 0.000000 20 H 3.176082 2.148997 1.123718 2.203280 0.000000 21 H 2.890222 2.972897 2.231550 1.116778 2.379418 22 O 2.225326 3.375065 3.554363 2.528469 4.464353 23 O 2.223738 1.219486 2.504343 3.606526 2.819163 21 22 23 21 H 0.000000 22 O 3.047859 0.000000 23 O 4.044252 4.398539 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947906 -1.149463 1.047911 2 6 0 -1.132434 -1.166286 -0.510778 3 6 0 -1.125072 1.121674 0.548057 4 6 0 -1.792123 -0.032981 1.546593 5 1 0 -0.929878 -2.153105 1.526286 6 1 0 0.091956 -0.782704 1.333189 7 1 0 -2.731164 -0.520680 1.025393 8 1 0 -2.522117 0.717278 1.919367 9 6 0 -2.127474 -0.137860 -1.095671 10 6 0 -2.199431 1.083153 -0.504729 11 1 0 -0.695900 1.933599 1.158261 12 1 0 -1.535206 -2.140749 -0.863881 13 1 0 -2.600331 -0.399420 -2.045924 14 1 0 -2.986199 1.827364 -0.617458 15 6 0 1.457430 -1.100792 -0.244897 16 8 0 2.272947 0.000914 0.067530 17 6 0 1.508744 1.179827 0.002966 18 6 0 0.122280 0.870856 -0.478145 19 6 0 0.214826 -0.611792 -0.964829 20 1 0 -0.119447 1.530748 -1.354988 21 1 0 0.434474 -0.673914 -2.058030 22 8 0 1.824264 -2.174582 0.201598 23 8 0 2.117886 2.214115 0.218237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3119623 0.8565509 0.6585804 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 474.1497928278 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.017717 -0.003525 -0.001671 Ang= 2.08 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) = 0.487459064487E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0010 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 -0.034343821 -0.007187285 0.033136275 2 6 0.006835877 -0.007252731 -0.006411967 3 6 -0.010438652 0.015762179 -0.018842824 4 6 0.040503815 0.015622773 -0.093396970 5 1 0.018414302 0.001945700 0.001748406 6 1 -0.002587715 0.007141155 0.004221092 7 1 0.006633012 -0.010402274 0.003380310 8 1 -0.033237631 -0.013107180 0.056769694 9 6 -0.000192017 0.002479092 -0.001710020 10 6 0.002714587 0.007557331 0.010733201 11 1 0.019499364 -0.011368743 0.000021460 12 1 -0.014757856 0.006825648 -0.000279687 13 1 0.005964566 0.001204443 0.006907730 14 1 -0.003984958 -0.001686323 -0.008077604 15 6 0.001203134 -0.004021494 0.002495613 16 8 0.001063817 -0.002763888 0.004397379 17 6 -0.002255044 0.008088734 -0.001208645 18 6 0.003353142 -0.007097402 0.013407839 19 6 -0.002640052 -0.004982436 -0.002532823 20 1 -0.005920586 -0.002648082 -0.001804716 21 1 0.006528833 0.001783524 0.000485141 22 8 -0.003005097 0.005203825 -0.007830754 23 8 0.000648979 -0.001096568 0.004391871 ------------------------------------------------------------------- Cartesian Forces: Max 0.093396970 RMS 0.017286495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010195538 RMS 0.003131064 Search for a saddle point. Step number 61 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 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02989 0.00798 0.00963 0.01221 0.01437 Eigenvalues --- 0.01611 0.01896 0.02286 0.02713 0.03052 Eigenvalues --- 0.03198 0.03595 0.03821 0.03956 0.04213 Eigenvalues --- 0.04334 0.04640 0.04997 0.05043 0.05163 Eigenvalues --- 0.05448 0.05991 0.06739 0.07346 0.07608 Eigenvalues --- 0.08318 0.09037 0.09776 0.10138 0.10441 Eigenvalues --- 0.11764 0.12955 0.13559 0.14698 0.16905 Eigenvalues --- 0.17214 0.18820 0.22931 0.25333 0.27083 Eigenvalues --- 0.28785 0.30672 0.31927 0.32326 0.33013 Eigenvalues --- 0.34821 0.35934 0.37769 0.37803 0.38096 Eigenvalues --- 0.38797 0.39735 0.40136 0.40531 0.41680 Eigenvalues --- 0.41844 0.42891 0.43821 0.48435 0.61516 Eigenvalues --- 0.77116 1.34228 1.35437 Eigenvectors required to have negative eigenvalues: D11 D15 D13 A20 A22 1 0.50777 0.43334 0.41446 -0.36635 0.26799 A23 D36 D39 D33 A50 1 -0.20423 0.15066 0.15034 0.13894 -0.07938 RFO step: Lambda0=4.215297307D-05 Lambda=-3.33165146D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06646452 RMS(Int)= 0.00986718 Iteration 2 RMS(Cart)= 0.00532515 RMS(Int)= 0.00102376 Iteration 3 RMS(Cart)= 0.00043669 RMS(Int)= 0.00090713 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00090713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96624 0.00123 0.00000 0.00131 0.00045 2.96669 R2 2.80796 0.00849 0.00000 0.03007 0.02977 2.83772 R3 2.10131 0.00027 0.00000 0.00122 0.00122 2.10252 R4 2.15231 -0.00035 0.00000 -0.01276 -0.01276 2.13954 R5 2.92136 -0.00069 0.00000 -0.03455 -0.03547 2.88589 R6 2.10132 0.00029 0.00000 0.00186 0.00186 2.10319 R7 2.88376 -0.00077 0.00000 0.00199 0.00309 2.88685 R8 3.14811 -0.00003 0.00000 0.00162 0.00200 3.15011 R9 2.84345 0.00001 0.00000 0.00581 0.00664 2.85009 R10 2.08364 0.00062 0.00000 0.00768 0.00768 2.09132 R11 3.08893 -0.00844 0.00000 -0.12077 -0.12155 2.96738 R12 2.22899 0.00018 0.00000 -0.00780 -0.00780 2.22119 R13 2.09984 -0.00004 0.00000 0.00105 0.00105 2.10089 R14 2.56701 0.00020 0.00000 -0.01079 -0.01085 2.55617 R15 2.06576 0.00004 0.00000 0.00090 0.00090 2.06667 R16 2.05760 -0.00012 0.00000 0.00027 0.00027 2.05787 R17 2.65669 -0.00163 0.00000 -0.00801 -0.00755 2.64913 R18 2.86684 0.00036 0.00000 -0.00454 -0.00486 2.86198 R19 2.30434 -0.00011 0.00000 -0.00035 -0.00035 2.30399 R20 2.65774 -0.00194 0.00000 -0.00840 -0.00776 2.64998 R21 2.83409 0.00067 0.00000 0.00761 0.00759 2.84168 R22 2.30450 -0.00064 0.00000 -0.00005 -0.00005 2.30444 R23 2.95407 -0.00034 0.00000 -0.00220 -0.00225 2.95182 R24 2.12352 -0.00001 0.00000 0.00545 0.00545 2.12897 R25 2.11040 0.00040 0.00000 0.00184 0.00184 2.11225 A1 1.84889 0.00165 0.00000 0.02928 0.02851 1.87740 A2 2.00362 -0.00156 0.00000 -0.03685 -0.03869 1.96493 A3 1.93853 -0.00052 0.00000 0.00969 0.00888 1.94742 A4 2.14482 -0.00261 0.00000 -0.06457 -0.06515 2.07967 A5 1.76471 0.00102 0.00000 0.03021 0.02948 1.79420 A6 1.73969 0.00249 0.00000 0.04927 0.05075 1.79044 A7 2.03112 -0.00130 0.00000 -0.01324 -0.01349 2.01763 A8 1.94690 0.00008 0.00000 -0.00707 -0.00785 1.93905 A9 1.75969 -0.00001 0.00000 0.00069 0.00038 1.76008 A10 1.80257 0.00194 0.00000 0.04034 0.04116 1.84373 A11 1.78642 0.00068 0.00000 0.01811 0.01823 1.80465 A12 2.14567 -0.00165 0.00000 -0.04148 -0.04161 2.10406 A13 1.68679 -0.00023 0.00000 0.00029 0.00024 1.68703 A14 1.91189 -0.00171 0.00000 -0.02400 -0.02834 1.88355 A15 2.18401 0.00140 0.00000 -0.00287 -0.00397 2.18005 A16 2.32399 -0.00265 0.00000 -0.08351 -0.08637 2.23762 A17 1.67265 0.00069 0.00000 0.03242 0.03245 1.70509 A18 1.73494 0.00278 0.00000 0.07109 0.07513 1.81007 A19 1.66306 -0.00223 0.00000 -0.00166 -0.00292 1.66014 A20 3.02452 0.00417 0.00000 0.05455 0.05586 3.08037 A21 1.91824 0.00195 0.00000 0.00972 0.01035 1.92859 A22 1.56695 -0.00081 0.00000 -0.03559 -0.03726 1.52969 A23 1.47505 -0.00040 0.00000 0.00217 0.00204 1.47709 A24 2.05723 -0.00016 0.00000 -0.00590 -0.00712 2.05011 A25 2.03547 -0.00007 0.00000 0.00697 0.00726 2.04273 A26 2.17769 0.00033 0.00000 0.00347 0.00392 2.18161 A27 1.86457 0.00110 0.00000 0.01881 0.01899 1.88356 A28 2.17836 -0.00125 0.00000 -0.01691 -0.01763 2.16073 A29 2.22383 0.00058 0.00000 0.00529 0.00510 2.22894 A30 1.90498 0.00061 0.00000 0.00919 0.00818 1.91317 A31 2.01994 -0.00085 0.00000 0.00051 0.00072 2.02066 A32 2.35182 0.00039 0.00000 -0.00586 -0.00565 2.34617 A33 1.90868 -0.00053 0.00000 0.00025 0.00017 1.90884 A34 1.92236 0.00199 0.00000 0.01230 0.01168 1.93404 A35 2.01686 -0.00132 0.00000 -0.00331 -0.00315 2.01371 A36 2.33663 -0.00057 0.00000 -0.00586 -0.00574 2.33089 A37 2.06287 -0.00104 0.00000 -0.01315 -0.01167 2.05119 A38 1.96727 0.00352 0.00000 0.03209 0.03089 1.99816 A39 1.80865 -0.00109 0.00000 -0.00278 -0.00302 1.80563 A40 1.81372 -0.00176 0.00000 -0.00865 -0.00883 1.80489 A41 1.90520 0.00087 0.00000 0.00126 0.00106 1.90626 A42 1.90368 -0.00043 0.00000 -0.00944 -0.00919 1.89449 A43 2.05422 0.00052 0.00000 0.00196 0.00198 2.05620 A44 1.77188 -0.00116 0.00000 -0.00562 -0.00542 1.76646 A45 2.03162 -0.00045 0.00000 -0.00951 -0.00929 2.02233 A46 1.77876 0.00086 0.00000 0.01553 0.01531 1.79407 A47 1.86033 -0.00037 0.00000 -0.00446 -0.00444 1.85589 A48 1.94890 0.00084 0.00000 0.00657 0.00605 1.95496 A49 3.58130 -0.00028 0.00000 0.00805 0.00743 3.58873 A50 1.59720 0.00367 0.00000 0.05137 0.05144 1.64864 D1 -0.04720 -0.00299 0.00000 -0.06978 -0.07022 -0.11742 D2 -2.10895 -0.00468 0.00000 -0.10829 -0.10895 -2.21790 D3 1.86833 -0.00268 0.00000 -0.05306 -0.05371 1.81461 D4 2.37770 -0.00662 0.00000 -0.16971 -0.16955 2.20815 D5 0.31595 -0.00831 0.00000 -0.20822 -0.20828 0.10767 D6 -1.98996 -0.00631 0.00000 -0.15299 -0.15305 -2.14300 D7 -1.94874 -0.00477 0.00000 -0.12371 -0.12398 -2.07273 D8 2.27269 -0.00647 0.00000 -0.16222 -0.16271 2.10998 D9 -0.03322 -0.00447 0.00000 -0.10699 -0.10748 -0.14070 D10 -0.93835 0.00218 0.00000 0.05096 0.05085 -0.88749 D11 1.48603 0.00365 0.00000 0.10314 0.10349 1.58952 D12 2.99294 0.00540 0.00000 0.14171 0.14025 3.13319 D13 -0.86587 0.00688 0.00000 0.19389 0.19289 -0.67298 D14 1.08480 0.00262 0.00000 0.08455 0.08500 1.16980 D15 -2.77402 0.00409 0.00000 0.13673 0.13764 -2.63638 D16 0.62330 0.00253 0.00000 0.05271 0.05289 0.67619 D17 -2.68124 0.00312 0.00000 0.08169 0.08135 -2.59989 D18 2.76248 0.00328 0.00000 0.06567 0.06525 2.82773 D19 -0.54207 0.00387 0.00000 0.09465 0.09371 -0.44836 D20 -1.27657 0.00265 0.00000 0.04636 0.04713 -1.22944 D21 1.70207 0.00324 0.00000 0.07533 0.07559 1.77765 D22 0.72428 0.00251 0.00000 0.05126 0.05075 0.77503 D23 -1.19874 0.00200 0.00000 0.03536 0.03497 -1.16377 D24 2.96465 0.00202 0.00000 0.03634 0.03625 3.00089 D25 2.82432 0.00134 0.00000 0.04352 0.04271 2.86702 D26 0.90129 0.00083 0.00000 0.02761 0.02692 0.92822 D27 -1.21850 0.00085 0.00000 0.02859 0.02820 -1.19030 D28 -1.45233 0.00354 0.00000 0.08860 0.08766 -1.36467 D29 2.90783 0.00303 0.00000 0.07269 0.07187 2.97971 D30 0.78804 0.00304 0.00000 0.07367 0.07315 0.86119 D31 1.71379 -0.00206 0.00000 -0.05067 -0.05044 1.66335 D32 0.11659 -0.00573 0.00000 -0.10204 -0.10188 0.01472 D33 -1.35095 -0.00492 0.00000 -0.09098 -0.08952 -1.44047 D34 -2.11652 -0.00653 0.00000 -0.16762 -0.16798 -2.28450 D35 2.56946 -0.01020 0.00000 -0.21899 -0.21942 2.35004 D36 1.10192 -0.00939 0.00000 -0.20792 -0.20706 0.89486 D37 -0.06568 -0.00313 0.00000 -0.09070 -0.09017 -0.15585 D38 -1.66288 -0.00679 0.00000 -0.14207 -0.14161 -1.80449 D39 -3.13042 -0.00599 0.00000 -0.13101 -0.12925 3.02352 D40 -1.16585 -0.00224 0.00000 -0.00685 -0.00642 -1.17227 D41 1.79384 0.00023 0.00000 0.03371 0.03444 1.82828 D42 2.93893 0.00286 0.00000 0.09710 0.09354 3.03247 D43 -0.38456 0.00534 0.00000 0.13767 0.13440 -0.25016 D44 1.04137 -0.00070 0.00000 -0.00260 -0.00290 1.03847 D45 -2.28213 0.00178 0.00000 0.03797 0.03796 -2.24416 D46 -1.63853 0.00334 0.00000 0.08440 0.08525 -1.55327 D47 0.47946 0.00313 0.00000 0.08989 0.09049 0.56994 D48 2.53503 0.00370 0.00000 0.09285 0.09311 2.62814 D49 2.85801 0.00275 0.00000 0.06071 0.06184 2.91985 D50 -1.30719 0.00254 0.00000 0.06620 0.06708 -1.24012 D51 0.74838 0.00311 0.00000 0.06915 0.06970 0.81808 D52 0.49226 0.00446 0.00000 0.11592 0.11532 0.60758 D53 2.61024 0.00425 0.00000 0.12141 0.12056 2.73080 D54 -1.61737 0.00482 0.00000 0.12436 0.12318 -1.49419 D55 0.09112 -0.00137 0.00000 -0.02069 -0.02130 0.06982 D56 -2.86236 -0.00368 0.00000 -0.05966 -0.06122 -2.92358 D57 -2.87298 -0.00197 0.00000 -0.05250 -0.05247 -2.92545 D58 0.45672 -0.00428 0.00000 -0.09147 -0.09239 0.36434 D59 0.32089 -0.00237 0.00000 -0.04988 -0.04988 0.27102 D60 -2.71717 -0.00367 0.00000 -0.08020 -0.08017 -2.79734 D61 -2.33421 0.00293 0.00000 0.05508 0.05548 -2.27873 D62 -0.41509 0.00229 0.00000 0.05901 0.05958 -0.35551 D63 1.62980 0.00347 0.00000 0.07146 0.07142 1.70122 D64 0.67591 0.00447 0.00000 0.09446 0.09456 0.77047 D65 2.59503 0.00384 0.00000 0.09838 0.09865 2.69368 D66 -1.64326 0.00502 0.00000 0.11084 0.11049 -1.53277 D67 -0.07653 0.00103 0.00000 0.01512 0.01486 -0.06167 D68 -3.10652 0.00037 0.00000 -0.00813 -0.00849 -3.11501 D69 2.00987 0.00314 0.00000 0.05096 0.05041 2.06028 D70 -0.18488 0.00067 0.00000 0.02467 0.02491 -0.15997 D71 -2.21406 0.00168 0.00000 0.03936 0.03944 -2.17462 D72 -1.27158 0.00396 0.00000 0.08073 0.08016 -1.19141 D73 2.81686 0.00149 0.00000 0.05445 0.05467 2.87153 D74 0.78768 0.00249 0.00000 0.06914 0.06919 0.85687 D75 0.22091 -0.00136 0.00000 -0.04281 -0.04377 0.17715 D76 -1.90593 -0.00181 0.00000 -0.04860 -0.04957 -1.95549 D77 2.39735 -0.00218 0.00000 -0.05426 -0.05511 2.34224 D78 2.47510 -0.00167 0.00000 -0.04473 -0.04477 2.43033 D79 0.34826 -0.00212 0.00000 -0.05052 -0.05057 0.29769 D80 -1.63165 -0.00249 0.00000 -0.05618 -0.05611 -1.68776 D81 -1.77784 -0.00177 0.00000 -0.05190 -0.05198 -1.82983 D82 2.37850 -0.00221 0.00000 -0.05769 -0.05778 2.32072 D83 0.39860 -0.00258 0.00000 -0.06335 -0.06333 0.33527 Item Value Threshold Converged? Maximum Force 0.010196 0.000450 NO RMS Force 0.003131 0.000300 NO Maximum Displacement 0.323540 0.001800 NO RMS Displacement 0.071068 0.001200 NO Predicted change in Energy=-2.967570D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019658 0.606432 1.235593 2 6 0 1.509042 1.240247 -0.114733 3 6 0 1.348427 -1.278774 -0.112878 4 6 0 1.731130 -0.705119 1.404764 5 1 0 1.021198 1.336214 2.075421 6 1 0 -0.067880 0.296511 1.180092 7 1 0 2.787137 -0.189041 1.395536 8 1 0 2.306612 -1.642911 1.563943 9 6 0 2.648880 0.503376 -0.814708 10 6 0 2.625865 -0.848861 -0.789639 11 1 0 0.945871 -2.303235 0.001867 12 1 0 1.874331 2.280109 0.039947 13 1 0 3.344164 1.108055 -1.403754 14 1 0 3.427614 -1.533825 -1.061476 15 6 0 -1.074393 1.234673 -0.449662 16 8 0 -1.898237 0.122106 -0.670314 17 6 0 -1.105309 -0.984012 -1.008306 18 6 0 0.343469 -0.593064 -1.105660 19 6 0 0.305046 0.965809 -1.014073 20 1 0 0.738434 -0.882787 -2.120203 21 1 0 0.330741 1.445502 -2.023332 22 8 0 -1.569415 2.140611 0.198971 23 8 0 -1.716907 -2.010236 -1.253032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569904 0.000000 3 C 2.341039 2.524137 0.000000 4 C 1.501657 2.478435 1.666967 0.000000 5 H 1.112607 2.245880 3.425477 2.262924 0.000000 6 H 1.132197 2.248086 2.481778 2.071274 1.751767 7 H 1.944824 2.440759 2.352173 1.175404 2.430471 8 H 2.612203 3.430258 1.965310 1.111743 3.284674 9 C 2.620824 1.527146 2.315124 2.688640 3.419915 10 C 2.966369 2.463161 1.508204 2.374156 3.944373 11 H 3.161280 3.589850 1.106679 2.266876 4.189379 12 H 2.227382 1.112958 3.600774 3.285546 2.400401 13 H 3.552620 2.246491 3.368424 3.711772 4.189617 14 H 3.956700 3.503244 2.299545 3.105987 4.885498 15 C 2.760402 2.605061 3.507263 3.882350 3.282964 16 O 3.518689 3.628837 3.579669 4.261755 4.187627 17 C 3.475641 3.546918 2.628592 3.734444 4.406229 18 C 2.716153 2.387786 1.570272 2.870607 3.781628 19 C 2.387639 1.527657 2.634188 3.267489 3.192968 20 H 3.682150 3.020434 2.135006 3.666388 4.754701 21 H 3.435002 2.252393 3.479540 4.282301 4.157938 22 O 3.183016 3.222726 4.505912 4.521693 3.298392 23 O 4.530893 4.718909 3.351307 4.544905 5.456605 6 7 8 9 10 6 H 0.000000 7 H 2.904015 0.000000 8 H 3.089807 1.540456 0.000000 9 C 3.376804 2.320288 3.222061 0.000000 10 C 3.528170 2.288310 2.504354 1.352665 0.000000 11 H 3.028958 3.130878 2.174334 3.382913 2.358827 12 H 3.001128 2.961003 4.230781 2.118287 3.323171 13 H 4.356249 3.135086 4.177506 1.093633 2.173157 14 H 4.537977 2.873250 2.856811 2.194882 1.088978 15 C 2.132912 4.510336 4.875067 3.811930 4.260118 16 O 2.608569 5.130038 5.078183 4.565358 4.628663 17 C 2.739541 4.643444 4.323403 4.042738 3.740019 18 C 2.487009 3.520047 3.476045 2.569387 2.318326 19 C 2.324090 3.647009 4.178259 2.397321 2.954590 20 H 3.596225 4.127819 4.075525 2.697326 2.309534 21 H 3.426515 4.516002 5.129415 2.778874 3.471843 22 O 2.572530 5.083167 5.585854 4.637035 5.245442 23 O 3.736370 5.533360 4.925340 5.056724 4.519203 11 12 13 14 15 11 H 0.000000 12 H 4.676594 0.000000 13 H 4.400509 2.370315 0.000000 14 H 2.807443 4.262852 2.665267 0.000000 15 C 4.099041 3.166642 4.522164 5.320429 0.000000 16 O 3.797770 4.403830 5.384496 5.591047 1.401861 17 C 2.639723 4.542199 4.932639 4.566455 2.288144 18 C 2.124662 3.451242 3.462201 3.224738 2.404431 19 C 3.482735 2.302390 3.067299 4.000106 1.514496 20 H 2.562007 3.995050 3.356573 2.962506 3.249721 21 H 4.304979 2.708572 3.094909 4.403655 2.120209 22 O 5.110116 3.450236 5.270498 6.329337 1.219219 23 O 2.958209 5.742459 5.946502 5.170083 3.404065 16 17 18 19 20 16 O 0.000000 17 C 1.402309 0.000000 18 C 2.392957 1.503754 0.000000 19 C 2.384211 2.406436 1.562034 0.000000 20 H 3.172385 2.155447 1.126603 2.197421 0.000000 21 H 2.924103 2.999175 2.235629 1.117752 2.365698 22 O 2.222194 3.381742 3.582480 2.522942 4.454848 23 O 2.217955 1.219458 2.505043 3.605861 2.837574 21 22 23 21 H 0.000000 22 O 3.005395 0.000000 23 O 4.090030 4.399954 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903105 -1.058951 1.144216 2 6 0 -1.095045 -1.237302 -0.403669 3 6 0 -1.137255 1.151663 0.410169 4 6 0 -1.734843 0.115989 1.571654 5 1 0 -0.994869 -2.018705 1.699507 6 1 0 0.149175 -0.726877 1.397795 7 1 0 -2.728453 -0.390114 1.199938 8 1 0 -2.401796 0.942618 1.900027 9 6 0 -2.148358 -0.337268 -1.046044 10 6 0 -2.237274 0.936257 -0.598908 11 1 0 -0.843636 2.093237 0.912130 12 1 0 -1.398373 -2.278841 -0.652394 13 1 0 -2.678820 -0.735178 -1.915705 14 1 0 -3.030231 1.656762 -0.793750 15 6 0 1.498292 -1.075776 -0.216970 16 8 0 2.257404 0.064460 0.081062 17 6 0 1.451413 1.205267 -0.043065 18 6 0 0.078062 0.838384 -0.533555 19 6 0 0.223057 -0.667008 -0.924348 20 1 0 -0.153560 1.429498 -1.464238 21 1 0 0.413740 -0.799484 -2.017719 22 8 0 1.941381 -2.131866 0.201170 23 8 0 2.013359 2.267350 0.164960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3118697 0.8602072 0.6608915 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 474.3225050270 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999354 0.032445 -0.003841 -0.014972 Ang= 4.12 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) = 0.206512417041E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0004 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 -0.021930096 -0.009950825 0.038754281 2 6 0.001695307 -0.004754549 0.001675161 3 6 0.005263882 0.007985866 -0.005677593 4 6 0.039135321 0.023293365 -0.096210258 5 1 0.012806004 -0.000215928 0.001350666 6 1 -0.001744140 0.006816736 0.003920497 7 1 0.001296637 -0.005883192 -0.000771108 8 1 -0.035898533 -0.012835362 0.057596012 9 6 0.003676427 0.004930956 -0.003171012 10 6 0.004632405 0.001881238 0.008138185 11 1 0.014133985 -0.006614484 -0.002556251 12 1 -0.011825135 0.004463493 -0.000496692 13 1 0.004995891 0.000568246 0.005914451 14 1 -0.002747144 -0.000848276 -0.006444248 15 6 0.002155954 -0.000883452 0.003317745 16 8 0.000276637 -0.001585908 0.003514199 17 6 -0.001596067 0.002642211 -0.001906435 18 6 -0.012127424 -0.005345977 0.001294837 19 6 0.000727436 -0.004992471 -0.002594459 20 1 -0.007338415 -0.001970880 -0.003147168 21 1 0.006328176 0.000979100 0.000604178 22 8 -0.002468683 0.004041664 -0.006215507 23 8 0.000551574 -0.001721573 0.003110519 ------------------------------------------------------------------- Cartesian Forces: Max 0.096210258 RMS 0.016896574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006388118 RMS 0.002515347 Search for a saddle point. Step number 62 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 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02977 0.00630 0.00981 0.01223 0.01447 Eigenvalues --- 0.01632 0.01905 0.02282 0.02752 0.03061 Eigenvalues --- 0.03242 0.03614 0.03860 0.04043 0.04228 Eigenvalues --- 0.04509 0.04666 0.05021 0.05101 0.05191 Eigenvalues --- 0.05506 0.06003 0.06719 0.07368 0.07645 Eigenvalues --- 0.08338 0.09093 0.09848 0.10251 0.10522 Eigenvalues --- 0.11783 0.13029 0.13592 0.14752 0.17141 Eigenvalues --- 0.17343 0.18901 0.23018 0.25460 0.27134 Eigenvalues --- 0.28959 0.30831 0.32054 0.32347 0.33067 Eigenvalues --- 0.34999 0.36084 0.37805 0.37837 0.38120 Eigenvalues --- 0.38918 0.39748 0.40151 0.40552 0.41704 Eigenvalues --- 0.41877 0.42949 0.43908 0.48505 0.61579 Eigenvalues --- 0.77332 1.34234 1.35446 Eigenvectors required to have negative eigenvalues: D11 D15 D13 A20 A22 1 0.50696 0.43192 0.41810 -0.36865 0.26300 A23 D39 D36 D33 A50 1 -0.21035 0.14806 0.14647 0.14028 -0.08245 RFO step: Lambda0=2.077996273D-04 Lambda=-2.54524191D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07145871 RMS(Int)= 0.00509488 Iteration 2 RMS(Cart)= 0.00321977 RMS(Int)= 0.00100849 Iteration 3 RMS(Cart)= 0.00003926 RMS(Int)= 0.00100781 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00100781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96669 -0.00148 0.00000 -0.01965 -0.01867 2.94802 R2 2.83772 -0.00316 0.00000 -0.02645 -0.02613 2.81159 R3 2.10252 0.00090 0.00000 0.00517 0.00517 2.10769 R4 2.13954 -0.00038 0.00000 -0.00787 -0.00787 2.13167 R5 2.88589 0.00316 0.00000 -0.01915 -0.01976 2.86613 R6 2.10319 0.00022 0.00000 0.00242 0.00242 2.10560 R7 2.88685 0.00338 0.00000 0.01001 0.01067 2.89752 R8 3.15011 0.00068 0.00000 0.01883 0.01846 3.16857 R9 2.85009 0.00263 0.00000 0.00355 0.00387 2.85396 R10 2.09132 0.00072 0.00000 0.00697 0.00697 2.09829 R11 2.96738 0.00588 0.00000 -0.05172 -0.05258 2.91481 R12 2.22119 -0.00141 0.00000 -0.01110 -0.01110 2.21009 R13 2.10089 0.00049 0.00000 0.00062 0.00062 2.10151 R14 2.55617 0.00250 0.00000 -0.00447 -0.00481 2.55136 R15 2.06667 0.00030 0.00000 0.00063 0.00063 2.06729 R16 2.05787 0.00012 0.00000 0.00069 0.00069 2.05856 R17 2.64913 0.00208 0.00000 0.00424 0.00439 2.65353 R18 2.86198 0.00047 0.00000 -0.00271 -0.00312 2.85887 R19 2.30399 0.00070 0.00000 0.00039 0.00039 2.30438 R20 2.64998 0.00079 0.00000 0.00232 0.00278 2.65276 R21 2.84168 -0.00007 0.00000 -0.00415 -0.00397 2.83771 R22 2.30444 0.00055 0.00000 -0.00028 -0.00028 2.30417 R23 2.95182 0.00164 0.00000 -0.00055 -0.00098 2.95084 R24 2.12897 0.00077 0.00000 0.00426 0.00426 2.13323 R25 2.11225 0.00002 0.00000 0.00035 0.00035 2.11259 A1 1.87740 0.00110 0.00000 0.02919 0.02577 1.90317 A2 1.96493 -0.00060 0.00000 -0.02702 -0.02596 1.93897 A3 1.94742 -0.00070 0.00000 -0.01079 -0.01081 1.93661 A4 2.07967 -0.00138 0.00000 -0.04473 -0.04346 2.03621 A5 1.79420 0.00023 0.00000 0.01787 0.01871 1.81290 A6 1.79044 0.00136 0.00000 0.03974 0.03971 1.83014 A7 2.01763 -0.00053 0.00000 -0.00641 -0.00724 2.01038 A8 1.93905 -0.00075 0.00000 -0.01853 -0.01775 1.92129 A9 1.76008 0.00042 0.00000 0.01702 0.01611 1.77619 A10 1.84373 0.00095 0.00000 0.03371 0.03382 1.87754 A11 1.80465 0.00101 0.00000 0.00730 0.00775 1.81240 A12 2.10406 -0.00114 0.00000 -0.03505 -0.03487 2.06919 A13 1.68703 -0.00059 0.00000 0.00799 0.00756 1.69459 A14 1.88355 0.00083 0.00000 -0.01373 -0.01355 1.87000 A15 2.18005 -0.00223 0.00000 -0.02085 -0.02429 2.15575 A16 2.23762 -0.00318 0.00000 -0.08076 -0.08261 2.15500 A17 1.70509 0.00326 0.00000 0.05441 0.05613 1.76123 A18 1.81007 0.00108 0.00000 0.03956 0.04200 1.85206 A19 1.66014 0.00332 0.00000 0.03779 0.03617 1.69632 A20 3.08037 -0.00141 0.00000 0.02376 0.02363 3.10400 A21 1.92859 -0.00396 0.00000 -0.06267 -0.06175 1.86684 A22 1.52969 -0.00222 0.00000 -0.06028 -0.05728 1.47242 A23 1.47709 0.00004 0.00000 0.02321 0.02145 1.49854 A24 2.05011 -0.00087 0.00000 -0.01327 -0.01427 2.03584 A25 2.04273 0.00087 0.00000 0.01492 0.01511 2.05784 A26 2.18161 0.00019 0.00000 0.00254 0.00283 2.18443 A27 1.88356 0.00055 0.00000 0.02025 0.01994 1.90350 A28 2.16073 -0.00027 0.00000 -0.01290 -0.01323 2.14750 A29 2.22894 -0.00008 0.00000 -0.00184 -0.00195 2.22699 A30 1.91317 0.00029 0.00000 0.00796 0.00686 1.92002 A31 2.02066 -0.00019 0.00000 0.00000 0.00029 2.02095 A32 2.34617 0.00000 0.00000 -0.00547 -0.00516 2.34102 A33 1.90884 0.00102 0.00000 0.00936 0.00884 1.91768 A34 1.93404 -0.00147 0.00000 -0.00817 -0.00849 1.92555 A35 2.01371 0.00123 0.00000 0.01012 0.01023 2.02394 A36 2.33089 0.00033 0.00000 0.00001 0.00003 2.33092 A37 2.05119 0.00034 0.00000 -0.00067 0.00141 2.05260 A38 1.99816 -0.00275 0.00000 -0.02417 -0.02654 1.97162 A39 1.80563 0.00161 0.00000 0.02666 0.02653 1.83216 A40 1.80489 0.00212 0.00000 0.01708 0.01629 1.82118 A41 1.90626 -0.00110 0.00000 -0.00987 -0.01030 1.89596 A42 1.89449 -0.00038 0.00000 -0.01130 -0.00938 1.88511 A43 2.05620 -0.00062 0.00000 -0.02116 -0.02164 2.03455 A44 1.76646 0.00265 0.00000 0.03929 0.03894 1.80539 A45 2.02233 -0.00114 0.00000 -0.02784 -0.02704 1.99529 A46 1.79407 -0.00087 0.00000 0.00336 0.00289 1.79697 A47 1.85589 0.00076 0.00000 0.01882 0.01820 1.87409 A48 1.95496 -0.00079 0.00000 -0.00897 -0.00806 1.94690 A49 3.58873 -0.00063 0.00000 -0.02488 -0.02558 3.56315 A50 1.64864 -0.00041 0.00000 0.00252 0.00213 1.65077 D1 -0.11742 -0.00468 0.00000 -0.11371 -0.11408 -0.23149 D2 -2.21790 -0.00497 0.00000 -0.13928 -0.13971 -2.35760 D3 1.81461 -0.00345 0.00000 -0.09766 -0.09840 1.71622 D4 2.20815 -0.00609 0.00000 -0.17158 -0.17169 2.03646 D5 0.10767 -0.00639 0.00000 -0.19716 -0.19733 -0.08965 D6 -2.14300 -0.00487 0.00000 -0.15554 -0.15602 -2.29902 D7 -2.07273 -0.00521 0.00000 -0.14570 -0.14525 -2.21798 D8 2.10998 -0.00551 0.00000 -0.17127 -0.17088 1.93910 D9 -0.14070 -0.00399 0.00000 -0.12965 -0.12957 -0.27027 D10 -0.88749 0.00271 0.00000 0.09063 0.09142 -0.79608 D11 1.58952 0.00256 0.00000 -0.00970 -0.00960 1.57992 D12 3.13319 0.00369 0.00000 0.13980 0.14034 -3.00965 D13 -0.67298 0.00354 0.00000 0.03948 0.03932 -0.63366 D14 1.16980 0.00250 0.00000 0.09936 0.09992 1.26972 D15 -2.63638 0.00234 0.00000 -0.00096 -0.00110 -2.63747 D16 0.67619 0.00229 0.00000 0.07063 0.07006 0.74626 D17 -2.59989 0.00375 0.00000 0.10290 0.10210 -2.49780 D18 2.82773 0.00171 0.00000 0.06817 0.06807 2.89580 D19 -0.44836 0.00317 0.00000 0.10044 0.10011 -0.34826 D20 -1.22944 0.00142 0.00000 0.04883 0.04946 -1.17998 D21 1.77765 0.00288 0.00000 0.08111 0.08149 1.85915 D22 0.77503 0.00122 0.00000 0.05045 0.05057 0.82561 D23 -1.16377 0.00082 0.00000 0.02999 0.03168 -1.13209 D24 3.00089 0.00057 0.00000 0.02866 0.02968 3.03058 D25 2.86702 0.00117 0.00000 0.05263 0.05187 2.91890 D26 0.92822 0.00077 0.00000 0.03218 0.03298 0.96120 D27 -1.19030 0.00051 0.00000 0.03084 0.03098 -1.15932 D28 -1.36467 0.00254 0.00000 0.08190 0.08117 -1.28350 D29 2.97971 0.00214 0.00000 0.06145 0.06228 3.04198 D30 0.86119 0.00189 0.00000 0.06011 0.06028 0.92147 D31 1.66335 -0.00221 0.00000 -0.07379 -0.07352 1.58983 D32 0.01472 -0.00179 0.00000 -0.07631 -0.07566 -0.06094 D33 -1.44047 -0.00133 0.00000 -0.08351 -0.08512 -1.52559 D34 -2.28450 -0.00581 0.00000 -0.16884 -0.16929 -2.45380 D35 2.35004 -0.00540 0.00000 -0.17136 -0.17142 2.17862 D36 0.89486 -0.00493 0.00000 -0.17855 -0.18089 0.71397 D37 -0.15585 -0.00519 0.00000 -0.14187 -0.14156 -0.29741 D38 -1.80449 -0.00478 0.00000 -0.14439 -0.14369 -1.94818 D39 3.02352 -0.00431 0.00000 -0.15158 -0.15316 2.87036 D40 -1.17227 0.00148 0.00000 0.01459 0.01584 -1.15644 D41 1.82828 0.00283 0.00000 0.05359 0.05492 1.88320 D42 3.03247 0.00271 0.00000 0.07218 0.06971 3.10218 D43 -0.25016 0.00406 0.00000 0.11119 0.10879 -0.14137 D44 1.03847 -0.00018 0.00000 0.00836 0.00776 1.04623 D45 -2.24416 0.00117 0.00000 0.04737 0.04685 -2.19732 D46 -1.55327 0.00321 0.00000 0.12476 0.12402 -1.42926 D47 0.56994 0.00405 0.00000 0.12678 0.12462 0.69457 D48 2.62814 0.00321 0.00000 0.11783 0.11627 2.74440 D49 2.91985 0.00219 0.00000 0.08028 0.08105 3.00091 D50 -1.24012 0.00303 0.00000 0.08231 0.08166 -1.15846 D51 0.81808 0.00219 0.00000 0.07335 0.07330 0.89138 D52 0.60758 0.00379 0.00000 0.12885 0.12755 0.73514 D53 2.73080 0.00463 0.00000 0.13087 0.12816 2.85896 D54 -1.49419 0.00379 0.00000 0.12191 0.11980 -1.37439 D55 0.06982 0.00028 0.00000 -0.01195 -0.01258 0.05724 D56 -2.92358 -0.00112 0.00000 -0.05189 -0.05289 -2.97646 D57 -2.92545 -0.00135 0.00000 -0.04796 -0.04811 -2.97356 D58 0.36434 -0.00275 0.00000 -0.08790 -0.08842 0.27592 D59 0.27102 -0.00187 0.00000 -0.05250 -0.05232 0.21870 D60 -2.79734 -0.00310 0.00000 -0.08075 -0.08049 -2.87782 D61 -2.27873 0.00064 0.00000 0.03452 0.03552 -2.24321 D62 -0.35551 0.00302 0.00000 0.07507 0.07482 -0.28069 D63 1.70122 0.00206 0.00000 0.07428 0.07471 1.77593 D64 0.77047 0.00219 0.00000 0.07070 0.07137 0.84184 D65 2.69368 0.00457 0.00000 0.11125 0.11067 2.80436 D66 -1.53277 0.00361 0.00000 0.11046 0.11056 -1.42221 D67 -0.06167 0.00034 0.00000 0.00771 0.00708 -0.05459 D68 -3.11501 -0.00052 0.00000 -0.01125 -0.01220 -3.12721 D69 2.06028 -0.00035 0.00000 0.01933 0.01771 2.07798 D70 -0.15997 0.00128 0.00000 0.03755 0.03831 -0.12165 D71 -2.17462 0.00113 0.00000 0.04618 0.04544 -2.12918 D72 -1.19141 0.00076 0.00000 0.04355 0.04220 -1.14921 D73 2.87153 0.00239 0.00000 0.06177 0.06281 2.93434 D74 0.85687 0.00224 0.00000 0.07040 0.06993 0.92681 D75 0.17715 -0.00242 0.00000 -0.06607 -0.06742 0.10973 D76 -1.95549 -0.00246 0.00000 -0.05965 -0.06055 -2.01604 D77 2.34224 -0.00254 0.00000 -0.07948 -0.07976 2.26249 D78 2.43033 -0.00218 0.00000 -0.06998 -0.07102 2.35930 D79 0.29769 -0.00222 0.00000 -0.06356 -0.06415 0.23353 D80 -1.68776 -0.00230 0.00000 -0.08338 -0.08336 -1.77112 D81 -1.82983 -0.00256 0.00000 -0.07770 -0.07890 -1.90873 D82 2.32072 -0.00260 0.00000 -0.07129 -0.07203 2.24869 D83 0.33527 -0.00268 0.00000 -0.09111 -0.09124 0.24403 Item Value Threshold Converged? Maximum Force 0.006388 0.000450 NO RMS Force 0.002515 0.000300 NO Maximum Displacement 0.287867 0.001800 NO RMS Displacement 0.071406 0.001200 NO Predicted change in Energy=-2.240800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032791 0.614375 1.238488 2 6 0 1.500075 1.247933 -0.108333 3 6 0 1.355280 -1.272977 -0.169918 4 6 0 1.658021 -0.727573 1.386463 5 1 0 1.169570 1.326516 2.085915 6 1 0 -0.073840 0.396523 1.219439 7 1 0 2.736834 -0.275946 1.385931 8 1 0 2.157480 -1.712585 1.516813 9 6 0 2.671358 0.553450 -0.776271 10 6 0 2.647642 -0.796401 -0.789218 11 1 0 1.071735 -2.343711 -0.092141 12 1 0 1.785768 2.313390 0.048836 13 1 0 3.410056 1.175483 -1.290237 14 1 0 3.448263 -1.472356 -1.087142 15 6 0 -1.063838 1.238246 -0.484101 16 8 0 -1.891631 0.111886 -0.617548 17 6 0 -1.117776 -1.013278 -0.942732 18 6 0 0.322411 -0.624042 -1.113960 19 6 0 0.314530 0.935143 -1.029020 20 1 0 0.653603 -0.915281 -2.153099 21 1 0 0.382967 1.401935 -2.042531 22 8 0 -1.564913 2.202366 0.069428 23 8 0 -1.730908 -2.055314 -1.100699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560024 0.000000 3 C 2.376910 2.525815 0.000000 4 C 1.487829 2.482335 1.676735 0.000000 5 H 1.115341 2.220390 3.446829 2.224208 0.000000 6 H 1.128032 2.228247 2.599986 2.071433 1.778128 7 H 1.928256 2.466698 2.307255 1.169531 2.348228 8 H 2.599448 3.440631 1.918813 1.112069 3.245916 9 C 2.597666 1.516691 2.331430 2.710220 3.323418 10 C 2.951207 2.441273 1.510251 2.391166 3.867540 11 H 3.243819 3.617132 1.110369 2.267576 4.268965 12 H 2.206558 1.114236 3.618730 3.324609 2.345914 13 H 3.515776 2.247259 3.387061 3.722361 4.054749 14 H 3.949368 3.486183 2.293825 3.142990 4.805665 15 C 2.784310 2.591321 3.501012 3.843433 3.406007 16 O 3.499944 3.612972 3.558180 4.161825 4.260867 17 C 3.468705 3.558432 2.603975 3.634808 4.458620 18 C 2.751786 2.429499 1.542449 2.836668 3.842077 19 C 2.400080 1.533304 2.587858 3.225548 3.253781 20 H 3.739852 3.094685 2.133847 3.684099 4.822978 21 H 3.436220 2.238922 3.406938 4.233033 4.203392 22 O 3.261363 3.215073 4.545638 4.550432 3.508666 23 O 4.498563 4.726042 3.317070 4.408368 5.477595 6 7 8 9 10 6 H 0.000000 7 H 2.894792 0.000000 8 H 3.084730 1.554577 0.000000 9 C 3.397587 2.316744 3.264540 0.000000 10 C 3.586675 2.238326 2.529314 1.350122 0.000000 11 H 3.246763 3.038569 2.041053 3.379404 2.315938 12 H 2.915962 3.065454 4.301349 2.135992 3.334061 13 H 4.363804 3.117972 4.217749 1.093965 2.172700 14 H 4.606325 2.837890 2.916232 2.191829 1.089343 15 C 2.142578 4.498322 4.804992 3.808674 4.243580 16 O 2.599981 5.058362 4.927422 4.587052 4.632435 17 C 2.784299 4.563370 4.155201 4.103643 3.774781 18 C 2.577463 3.492858 3.387236 2.649165 2.354116 19 C 2.344464 3.628537 4.109525 2.400878 2.915332 20 H 3.691072 4.156119 4.045441 2.850292 2.418779 21 H 3.443831 4.484453 5.051540 2.749559 3.395913 22 O 2.609002 5.136170 5.592672 4.623865 5.241708 23 O 3.760374 5.413888 4.699829 5.127460 4.566571 11 12 13 14 15 11 H 0.000000 12 H 4.713631 0.000000 13 H 4.391800 2.392961 0.000000 14 H 2.719774 4.287914 2.655891 0.000000 15 C 4.188643 3.091959 4.546375 5.298120 0.000000 16 O 3.884270 4.337505 5.449003 5.589705 1.404185 17 C 2.699540 4.525538 5.041101 4.591330 2.298394 18 C 2.136086 3.481668 3.578116 3.239028 2.405520 19 C 3.493135 2.286019 3.115812 3.952178 1.512847 20 H 2.542203 4.068739 3.565650 3.042485 3.220690 21 H 4.278819 2.678137 3.127379 4.309333 2.132778 22 O 5.257836 3.352584 5.258660 6.322434 1.219425 23 O 2.992519 5.724859 6.074824 5.211893 3.416535 16 17 18 19 20 16 O 0.000000 17 C 1.403778 0.000000 18 C 2.385372 1.501653 0.000000 19 C 2.390440 2.419770 1.561517 0.000000 20 H 3.145029 2.147644 1.128857 2.191482 0.000000 21 H 2.978019 3.048776 2.229460 1.117936 2.335586 22 O 2.224587 3.400701 3.598748 2.518879 4.425062 23 O 2.226213 1.219313 2.502965 3.623780 2.844840 21 22 23 21 H 0.000000 22 O 2.982499 0.000000 23 O 4.160298 4.418664 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907202 -0.981390 1.217931 2 6 0 -1.101242 -1.259848 -0.304726 3 6 0 -1.122220 1.195389 0.287821 4 6 0 -1.639180 0.261940 1.581214 5 1 0 -1.132481 -1.890120 1.824104 6 1 0 0.169755 -0.738707 1.449715 7 1 0 -2.669438 -0.200927 1.277692 8 1 0 -2.219925 1.167992 1.861395 9 6 0 -2.191351 -0.446457 -0.975850 10 6 0 -2.258836 0.861768 -0.649012 11 1 0 -0.929799 2.217063 0.677790 12 1 0 -1.334883 -2.336705 -0.470000 13 1 0 -2.790570 -0.933974 -1.750462 14 1 0 -3.043990 1.571548 -0.906722 15 6 0 1.482698 -1.090922 -0.206416 16 8 0 2.241607 0.052072 0.092511 17 6 0 1.456349 1.203557 -0.074952 18 6 0 0.094384 0.835822 -0.589524 19 6 0 0.195503 -0.692351 -0.894150 20 1 0 -0.080176 1.375450 -1.565561 21 1 0 0.327442 -0.885275 -1.987381 22 8 0 1.950822 -2.152059 0.170209 23 8 0 2.013903 2.266063 0.141704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3048327 0.8640659 0.6601193 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 474.1289969674 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 0.022526 -0.005478 0.001916 Ang= 2.67 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) = -0.467945311925E-03 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0000 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 -0.027691967 -0.003417029 0.039502475 2 6 -0.002076603 -0.003402356 -0.002135063 3 6 0.010208968 0.002548109 0.001903371 4 6 0.051261356 0.010665357 -0.101730303 5 1 0.007924266 -0.001616717 0.001099014 6 1 -0.002633738 0.007446086 0.004557882 7 1 0.004641641 -0.005743353 0.004433299 8 1 -0.036601395 -0.011032721 0.060397036 9 6 0.003904696 0.004086265 -0.003150699 10 6 -0.001973719 0.000834998 0.002680672 11 1 0.009307391 -0.003125728 -0.003850381 12 1 -0.009394073 0.003027305 -0.002083217 13 1 0.003392385 0.000298738 0.005149420 14 1 -0.001989984 -0.000548586 -0.004749155 15 6 -0.000369341 -0.002666003 0.000431011 16 8 0.000704610 -0.001258932 0.002789622 17 6 -0.001940473 0.006368046 0.001133425 18 6 -0.003952145 0.000951868 -0.002306588 19 6 -0.000347871 -0.004359492 -0.001504802 20 1 -0.004855597 -0.002295837 -0.000671366 21 1 0.004316973 0.001245231 0.000711595 22 8 -0.001972212 0.001608669 -0.005162547 23 8 0.000136831 0.000386082 0.002555299 ------------------------------------------------------------------- Cartesian Forces: Max 0.101730303 RMS 0.017621187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009144188 RMS 0.002245693 Search for a saddle point. Step number 63 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 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02828 0.00619 0.00964 0.01227 0.01451 Eigenvalues --- 0.01618 0.01909 0.02275 0.02759 0.03053 Eigenvalues --- 0.03252 0.03648 0.03870 0.04081 0.04257 Eigenvalues --- 0.04525 0.04687 0.05031 0.05130 0.05204 Eigenvalues --- 0.05581 0.05993 0.06682 0.07416 0.07671 Eigenvalues --- 0.08364 0.09109 0.09857 0.10348 0.10579 Eigenvalues --- 0.11804 0.13065 0.13624 0.14817 0.17234 Eigenvalues --- 0.17504 0.18908 0.23128 0.25575 0.27234 Eigenvalues --- 0.29159 0.31017 0.32152 0.32384 0.33127 Eigenvalues --- 0.35113 0.36226 0.37840 0.37849 0.38155 Eigenvalues --- 0.39035 0.39761 0.40170 0.40573 0.41725 Eigenvalues --- 0.41931 0.43008 0.43988 0.48554 0.61636 Eigenvalues --- 0.77548 1.34240 1.35454 Eigenvectors required to have negative eigenvalues: D11 D15 D13 A20 A22 1 0.50442 0.42869 0.41658 -0.35477 0.23074 A23 D39 D36 D33 A50 1 -0.20851 0.17759 0.17631 0.17026 -0.09182 RFO step: Lambda0=1.735945343D-04 Lambda=-1.95977672D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07051241 RMS(Int)= 0.00408947 Iteration 2 RMS(Cart)= 0.00322787 RMS(Int)= 0.00072114 Iteration 3 RMS(Cart)= 0.00007144 RMS(Int)= 0.00071699 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00071699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94802 0.00241 0.00000 -0.00969 -0.00971 2.93830 R2 2.81159 0.00914 0.00000 0.04052 0.04087 2.85246 R3 2.10769 0.00077 0.00000 0.00582 0.00582 2.11351 R4 2.13167 0.00107 0.00000 -0.00327 -0.00327 2.12840 R5 2.86613 0.00366 0.00000 -0.00946 -0.00975 2.85638 R6 2.10560 0.00019 0.00000 0.00281 0.00281 2.10841 R7 2.89752 -0.00026 0.00000 -0.00129 -0.00066 2.89687 R8 3.16857 0.00231 0.00000 -0.01539 -0.01568 3.15289 R9 2.85396 -0.00095 0.00000 -0.00831 -0.00801 2.84595 R10 2.09829 0.00037 0.00000 0.00464 0.00464 2.10293 R11 2.91481 0.00705 0.00000 -0.01270 -0.01333 2.90148 R12 2.21009 0.00206 0.00000 0.00318 0.00318 2.21327 R13 2.10151 0.00041 0.00000 0.00234 0.00234 2.10385 R14 2.55136 0.00310 0.00000 -0.00218 -0.00218 2.54919 R15 2.06729 0.00004 0.00000 -0.00060 -0.00060 2.06670 R16 2.05856 0.00018 0.00000 0.00181 0.00181 2.06037 R17 2.65353 -0.00249 0.00000 -0.01004 -0.00952 2.64401 R18 2.85887 0.00080 0.00000 -0.00027 -0.00056 2.85831 R19 2.30438 -0.00026 0.00000 0.00020 0.00020 2.30458 R20 2.65276 -0.00245 0.00000 -0.00589 -0.00521 2.64754 R21 2.83771 0.00153 0.00000 0.00684 0.00679 2.84450 R22 2.30417 -0.00073 0.00000 0.00004 0.00004 2.30420 R23 2.95084 -0.00193 0.00000 -0.01457 -0.01536 2.93548 R24 2.13323 -0.00021 0.00000 -0.00019 -0.00019 2.13304 R25 2.11259 0.00014 0.00000 0.00224 0.00224 2.11483 A1 1.90317 0.00181 0.00000 0.03418 0.03251 1.93568 A2 1.93897 0.00035 0.00000 -0.00646 -0.00534 1.93363 A3 1.93661 -0.00127 0.00000 -0.00599 -0.00763 1.92898 A4 2.03621 -0.00263 0.00000 -0.06063 -0.05948 1.97673 A5 1.81290 0.00190 0.00000 0.04027 0.03994 1.85284 A6 1.83014 -0.00023 0.00000 0.00088 0.00126 1.83140 A7 2.01038 -0.00094 0.00000 -0.01141 -0.01223 1.99816 A8 1.92129 -0.00007 0.00000 -0.00162 -0.00097 1.92033 A9 1.77619 0.00150 0.00000 0.01676 0.01589 1.79208 A10 1.87754 0.00118 0.00000 0.02430 0.02457 1.90211 A11 1.81240 0.00035 0.00000 0.01697 0.01743 1.82983 A12 2.06919 -0.00219 0.00000 -0.04801 -0.04770 2.02149 A13 1.69459 0.00289 0.00000 0.04207 0.04293 1.73753 A14 1.87000 -0.00092 0.00000 0.00275 0.00403 1.87402 A15 2.15575 -0.00049 0.00000 -0.03127 -0.03378 2.12198 A16 2.15500 -0.00162 0.00000 -0.05743 -0.05774 2.09726 A17 1.76123 -0.00132 0.00000 0.01948 0.01994 1.78117 A18 1.85206 0.00123 0.00000 0.01429 0.01513 1.86719 A19 1.69632 -0.00219 0.00000 0.00788 0.00525 1.70157 A20 3.10400 0.00208 0.00000 0.00498 0.00642 3.11042 A21 1.86684 0.00399 0.00000 0.01733 0.01864 1.88548 A22 1.47242 0.00064 0.00000 -0.01083 -0.00938 1.46303 A23 1.49854 -0.00050 0.00000 -0.01801 -0.01790 1.48064 A24 2.03584 -0.00046 0.00000 -0.01440 -0.01561 2.02023 A25 2.05784 0.00004 0.00000 0.00752 0.00805 2.06589 A26 2.18443 0.00040 0.00000 0.00849 0.00908 2.19352 A27 1.90350 0.00046 0.00000 0.02183 0.02112 1.92462 A28 2.14750 -0.00076 0.00000 -0.01573 -0.01549 2.13201 A29 2.22699 0.00040 0.00000 -0.00394 -0.00375 2.22324 A30 1.92002 0.00114 0.00000 0.00782 0.00675 1.92677 A31 2.02095 -0.00119 0.00000 0.00079 0.00121 2.02215 A32 2.34102 0.00008 0.00000 -0.00761 -0.00717 2.33384 A33 1.91768 -0.00125 0.00000 -0.00373 -0.00414 1.91354 A34 1.92555 0.00215 0.00000 0.01137 0.01057 1.93612 A35 2.02394 -0.00198 0.00000 -0.00837 -0.00798 2.01596 A36 2.33092 -0.00016 0.00000 -0.00212 -0.00177 2.32915 A37 2.05260 0.00022 0.00000 -0.00381 -0.00220 2.05040 A38 1.97162 0.00161 0.00000 0.01028 0.00859 1.98021 A39 1.83216 -0.00079 0.00000 -0.00563 -0.00555 1.82660 A40 1.82118 -0.00181 0.00000 -0.00616 -0.00646 1.81471 A41 1.89596 0.00047 0.00000 -0.00344 -0.00374 1.89222 A42 1.88511 0.00038 0.00000 0.00993 0.01048 1.89559 A43 2.03455 0.00049 0.00000 -0.00454 -0.00397 2.03059 A44 1.80539 -0.00021 0.00000 0.00369 0.00328 1.80867 A45 1.99529 -0.00036 0.00000 -0.00753 -0.00745 1.98784 A46 1.79697 0.00041 0.00000 0.01408 0.01340 1.81037 A47 1.87409 -0.00044 0.00000 -0.00636 -0.00646 1.86764 A48 1.94690 0.00022 0.00000 0.00410 0.00436 1.95126 A49 3.56315 0.00181 0.00000 0.02521 0.02389 3.58704 A50 1.65077 0.00226 0.00000 0.02882 0.02967 1.68044 D1 -0.23149 -0.00196 0.00000 -0.09563 -0.09640 -0.32789 D2 -2.35760 -0.00278 0.00000 -0.11821 -0.11919 -2.47679 D3 1.71622 -0.00104 0.00000 -0.07045 -0.07164 1.64458 D4 2.03646 -0.00373 0.00000 -0.15368 -0.15359 1.88286 D5 -0.08965 -0.00454 0.00000 -0.17625 -0.17639 -0.26604 D6 -2.29902 -0.00281 0.00000 -0.12849 -0.12884 -2.42786 D7 -2.21798 -0.00458 0.00000 -0.16029 -0.15996 -2.37794 D8 1.93910 -0.00540 0.00000 -0.18286 -0.18275 1.75634 D9 -0.27027 -0.00367 0.00000 -0.13510 -0.13520 -0.40547 D10 -0.79608 0.00310 0.00000 0.09028 0.09182 -0.70426 D11 1.57992 0.00163 0.00000 0.11540 0.11563 1.69555 D12 -3.00965 0.00314 0.00000 0.11786 0.11866 -2.89099 D13 -0.63366 0.00167 0.00000 0.14298 0.14247 -0.49119 D14 1.26972 0.00348 0.00000 0.12047 0.12205 1.39176 D15 -2.63747 0.00201 0.00000 0.14560 0.14586 -2.49161 D16 0.74626 0.00224 0.00000 0.06872 0.06752 0.81378 D17 -2.49780 0.00207 0.00000 0.08541 0.08468 -2.41312 D18 2.89580 0.00240 0.00000 0.07748 0.07667 2.97247 D19 -0.34826 0.00224 0.00000 0.09417 0.09383 -0.25443 D20 -1.17998 0.00066 0.00000 0.04373 0.04376 -1.13622 D21 1.85915 0.00049 0.00000 0.06042 0.06092 1.92007 D22 0.82561 0.00142 0.00000 0.05234 0.05213 0.87774 D23 -1.13209 0.00083 0.00000 0.03505 0.03566 -1.09643 D24 3.03058 0.00089 0.00000 0.03170 0.03225 3.06283 D25 2.91890 0.00112 0.00000 0.05307 0.05220 2.97110 D26 0.96120 0.00053 0.00000 0.03579 0.03573 0.99693 D27 -1.15932 0.00060 0.00000 0.03243 0.03232 -1.12700 D28 -1.28350 0.00161 0.00000 0.06894 0.06821 -1.21529 D29 3.04198 0.00103 0.00000 0.05166 0.05174 3.09372 D30 0.92147 0.00109 0.00000 0.04830 0.04833 0.96980 D31 1.58983 -0.00208 0.00000 -0.08333 -0.08284 1.50699 D32 -0.06094 -0.00433 0.00000 -0.11215 -0.11251 -0.17345 D33 -1.52559 -0.00349 0.00000 -0.08745 -0.08784 -1.61343 D34 -2.45380 -0.00284 0.00000 -0.12593 -0.12480 -2.57859 D35 2.17862 -0.00510 0.00000 -0.15475 -0.15447 2.02415 D36 0.71397 -0.00425 0.00000 -0.13006 -0.12979 0.58418 D37 -0.29741 -0.00238 0.00000 -0.12781 -0.12614 -0.42355 D38 -1.94818 -0.00464 0.00000 -0.15663 -0.15581 -2.10399 D39 2.87036 -0.00379 0.00000 -0.13194 -0.13113 2.73922 D40 -1.15644 -0.00044 0.00000 0.02251 0.02358 -1.13285 D41 1.88320 0.00056 0.00000 0.04355 0.04408 1.92728 D42 3.10218 -0.00081 0.00000 0.01195 0.01279 3.11497 D43 -0.14137 0.00020 0.00000 0.03298 0.03328 -0.10808 D44 1.04623 -0.00040 0.00000 0.00899 0.00918 1.05541 D45 -2.19732 0.00061 0.00000 0.03003 0.02967 -2.16765 D46 -1.42926 0.00380 0.00000 0.12450 0.12457 -1.30468 D47 0.69457 0.00286 0.00000 0.12178 0.12126 0.81582 D48 2.74440 0.00367 0.00000 0.13564 0.13497 2.87937 D49 3.00091 0.00134 0.00000 0.06917 0.07000 3.07091 D50 -1.15846 0.00040 0.00000 0.06645 0.06669 -1.09177 D51 0.89138 0.00121 0.00000 0.08030 0.08040 0.97178 D52 0.73514 0.00330 0.00000 0.11779 0.11841 0.85355 D53 2.85896 0.00236 0.00000 0.11508 0.11509 2.97405 D54 -1.37439 0.00317 0.00000 0.12893 0.12880 -1.24559 D55 0.05724 -0.00271 0.00000 -0.04961 -0.04953 0.00771 D56 -2.97646 -0.00368 0.00000 -0.07111 -0.07061 -3.04708 D57 -2.97356 -0.00250 0.00000 -0.06745 -0.06789 -3.04146 D58 0.27592 -0.00348 0.00000 -0.08894 -0.08897 0.18694 D59 0.21870 -0.00163 0.00000 -0.05167 -0.05127 0.16743 D60 -2.87782 -0.00227 0.00000 -0.07017 -0.06956 -2.94739 D61 -2.24321 0.00156 0.00000 0.06088 0.06195 -2.18125 D62 -0.28069 0.00179 0.00000 0.07222 0.07264 -0.20805 D63 1.77593 0.00205 0.00000 0.08085 0.08118 1.85711 D64 0.84184 0.00233 0.00000 0.08454 0.08517 0.92701 D65 2.80436 0.00256 0.00000 0.09588 0.09585 2.90021 D66 -1.42221 0.00282 0.00000 0.10451 0.10439 -1.31782 D67 -0.05459 0.00037 0.00000 0.00359 0.00317 -0.05142 D68 -3.12721 0.00021 0.00000 -0.00730 -0.00782 -3.13503 D69 2.07798 0.00172 0.00000 0.04849 0.04741 2.12539 D70 -0.12165 0.00094 0.00000 0.04264 0.04292 -0.07873 D71 -2.12918 0.00119 0.00000 0.03582 0.03576 -2.09342 D72 -1.14921 0.00184 0.00000 0.06184 0.06090 -1.08832 D73 2.93434 0.00107 0.00000 0.05599 0.05641 2.99075 D74 0.92681 0.00132 0.00000 0.04918 0.04925 0.97606 D75 0.10973 -0.00138 0.00000 -0.06315 -0.06341 0.04632 D76 -2.01604 -0.00202 0.00000 -0.06562 -0.06617 -2.08222 D77 2.26249 -0.00183 0.00000 -0.06766 -0.06795 2.19454 D78 2.35930 -0.00139 0.00000 -0.06575 -0.06535 2.29396 D79 0.23353 -0.00202 0.00000 -0.06822 -0.06811 0.16542 D80 -1.77112 -0.00183 0.00000 -0.07026 -0.06988 -1.84101 D81 -1.90873 -0.00156 0.00000 -0.06828 -0.06818 -1.97691 D82 2.24869 -0.00220 0.00000 -0.07075 -0.07095 2.17774 D83 0.24403 -0.00201 0.00000 -0.07279 -0.07272 0.17131 Item Value Threshold Converged? Maximum Force 0.009144 0.000450 NO RMS Force 0.002246 0.000300 NO Maximum Displacement 0.336795 0.001800 NO RMS Displacement 0.071688 0.001200 NO Predicted change in Energy=-1.676588D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037705 0.607308 1.227923 2 6 0 1.482322 1.252003 -0.115338 3 6 0 1.388026 -1.272545 -0.208174 4 6 0 1.606154 -0.783578 1.372022 5 1 0 1.283436 1.276321 2.089840 6 1 0 -0.082341 0.493009 1.259393 7 1 0 2.707593 -0.401593 1.484530 8 1 0 2.051147 -1.796338 1.497551 9 6 0 2.687442 0.600672 -0.754233 10 6 0 2.664165 -0.746908 -0.810875 11 1 0 1.186221 -2.366807 -0.192562 12 1 0 1.692523 2.337656 0.033012 13 1 0 3.452034 1.244638 -1.197828 14 1 0 3.460074 -1.408914 -1.152976 15 6 0 -1.069996 1.254106 -0.541146 16 8 0 -1.888932 0.120152 -0.574436 17 6 0 -1.114455 -1.011736 -0.860575 18 6 0 0.321100 -0.632560 -1.107912 19 6 0 0.314273 0.919766 -1.050880 20 1 0 0.599561 -0.953358 -2.153684 21 1 0 0.406355 1.373477 -2.069752 22 8 0 -1.582631 2.267639 -0.097060 23 8 0 -1.726298 -2.064630 -0.922475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554884 0.000000 3 C 2.391432 2.528014 0.000000 4 C 1.509458 2.524117 1.668439 0.000000 5 H 1.118420 2.214262 3.433443 2.205129 0.000000 6 H 1.126303 2.216783 2.726337 2.119758 1.780046 7 H 1.967804 2.606770 2.316261 1.171212 2.282547 8 H 2.622456 3.495333 1.903572 1.113309 3.222021 9 C 2.578879 1.511533 2.344271 2.757951 3.242913 10 C 2.938701 2.424081 1.506012 2.426061 3.796579 11 H 3.299272 3.631725 1.112824 2.265145 4.300138 12 H 2.202431 1.115721 3.631039 3.397427 2.350389 13 H 3.481298 2.247577 3.402316 3.758333 3.938602 14 H 3.949899 3.474000 2.281366 3.194320 4.739630 15 C 2.826722 2.587594 3.540722 3.869645 3.530045 16 O 3.471459 3.585695 3.579414 4.101348 4.301048 17 C 3.408067 3.524648 2.599242 3.526792 4.437345 18 C 2.739876 2.425946 1.535396 2.797185 3.846496 19 C 2.411208 1.532957 2.582504 3.231222 3.306135 20 H 3.750055 3.130134 2.123339 3.670512 4.842174 21 H 3.443875 2.234322 3.380915 4.235353 4.252166 22 O 3.373194 3.228899 4.622776 4.651503 3.738928 23 O 4.404904 4.684738 3.291904 4.243942 5.412438 6 7 8 9 10 6 H 0.000000 7 H 2.938491 0.000000 8 H 3.138407 1.541559 0.000000 9 C 3.426073 2.452958 3.349785 0.000000 10 C 3.656049 2.321640 2.608816 1.348971 0.000000 11 H 3.449053 2.998212 1.982426 3.372694 2.278310 12 H 2.838463 3.262017 4.400385 2.150983 3.342270 13 H 4.369746 3.234086 4.298265 1.093650 2.176402 14 H 4.688874 2.921876 3.026626 2.189610 1.090301 15 C 2.190131 4.595093 4.816952 3.819780 4.245087 16 O 2.601101 5.063556 4.846677 4.605043 4.640946 17 C 2.797103 4.525466 4.024598 4.131051 3.788214 18 C 2.652131 3.531211 3.337046 2.691751 2.364584 19 C 2.382600 3.728575 4.109556 2.412830 2.890916 20 H 3.769093 4.240855 4.018611 2.955117 2.471507 21 H 3.478111 4.591241 5.047645 2.744298 3.343428 22 O 2.690752 5.294549 5.680056 4.630786 5.256643 23 O 3.742280 5.312132 4.494173 5.158802 4.585303 11 12 13 14 15 11 H 0.000000 12 H 4.737002 0.000000 13 H 4.380297 2.409467 0.000000 14 H 2.647709 4.309012 2.653943 0.000000 15 C 4.280542 3.022457 4.569472 5.290326 0.000000 16 O 3.973330 4.255953 5.493541 5.593265 1.399149 17 C 2.752375 4.460498 5.104682 4.601039 2.288679 18 C 2.143341 3.464778 3.651671 3.233870 2.411614 19 C 3.506931 2.254951 3.157954 3.915257 1.512552 20 H 2.487571 4.099631 3.725781 3.064553 3.203217 21 H 4.256966 2.646788 3.170648 4.231711 2.128497 22 O 5.399421 3.278483 5.254148 6.329366 1.219531 23 O 3.017755 5.655211 6.151601 5.232738 3.404432 16 17 18 19 20 16 O 0.000000 17 C 1.401020 0.000000 18 C 2.394872 1.505247 0.000000 19 C 2.391756 2.410017 1.553388 0.000000 20 H 3.136725 2.147880 1.128757 2.192296 0.000000 21 H 3.012496 3.076396 2.226340 1.119122 2.336351 22 O 2.221129 3.399477 3.613470 2.514911 4.400737 23 O 2.218299 1.219332 2.505404 3.617602 2.856645 21 22 23 21 H 0.000000 22 O 2.940596 0.000000 23 O 4.205358 4.412540 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876624 -0.883341 1.295327 2 6 0 -1.051987 -1.304428 -0.191145 3 6 0 -1.179398 1.196584 0.154631 4 6 0 -1.586853 0.419205 1.573557 5 1 0 -1.186299 -1.710538 1.981409 6 1 0 0.210398 -0.703872 1.529274 7 1 0 -2.652425 -0.047630 1.438059 8 1 0 -2.137696 1.361925 1.791064 9 6 0 -2.202232 -0.628994 -0.902101 10 6 0 -2.295805 0.705531 -0.728871 11 1 0 -1.084649 2.281110 0.385288 12 1 0 -1.180507 -2.410432 -0.262347 13 1 0 -2.828165 -1.231420 -1.566450 14 1 0 -3.089016 1.364892 -1.082166 15 6 0 1.524412 -1.064048 -0.185460 16 8 0 2.230239 0.108377 0.105821 17 6 0 1.406098 1.220366 -0.111272 18 6 0 0.065650 0.799027 -0.651126 19 6 0 0.207788 -0.734599 -0.853126 20 1 0 -0.080582 1.283225 -1.660215 21 1 0 0.312794 -1.003391 -1.934402 22 8 0 2.056061 -2.105204 0.161815 23 8 0 1.919932 2.304865 0.104614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3031264 0.8630090 0.6600932 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7160974600 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999432 0.030344 -0.003063 -0.014362 Ang= 3.86 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) = -0.163385479590E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 -0.022807998 -0.011253384 0.043164916 2 6 -0.001306836 -0.001275635 0.001876692 3 6 0.009729090 0.002823984 0.005306165 4 6 0.055765426 0.022862251 -0.105163885 5 1 0.005763818 -0.001412930 -0.000485232 6 1 -0.000610027 0.004826971 0.002851008 7 1 0.000212162 -0.002406787 -0.002310997 8 1 -0.041856121 -0.011539227 0.058653290 9 6 0.001166523 0.001881843 -0.001100336 10 6 0.000357152 0.001975983 0.004741034 11 1 0.005960821 -0.001583093 -0.003864636 12 1 -0.006411200 0.001569968 -0.000944116 13 1 0.002300983 -0.000173960 0.003781551 14 1 -0.001145382 -0.000014449 -0.003054861 15 6 0.001334780 0.000293683 0.001707813 16 8 0.000217543 -0.000717178 0.001995921 17 6 -0.000548314 0.000752963 0.000922012 18 6 -0.008559276 -0.003333838 -0.004367931 19 6 0.001664454 -0.003304055 -0.001589639 20 1 -0.004598390 -0.001394062 -0.000930923 21 1 0.004388720 0.000855464 0.000882458 22 8 -0.001422686 0.001431251 -0.003655699 23 8 0.000404760 -0.000865765 0.001585393 ------------------------------------------------------------------- Cartesian Forces: Max 0.105163885 RMS 0.018297051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005143966 RMS 0.001659151 Search for a saddle point. Step number 64 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 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02865 0.00533 0.00968 0.01225 0.01453 Eigenvalues --- 0.01617 0.01908 0.02278 0.02766 0.03053 Eigenvalues --- 0.03258 0.03656 0.03878 0.04105 0.04263 Eigenvalues --- 0.04553 0.04719 0.05043 0.05149 0.05216 Eigenvalues --- 0.05600 0.05996 0.06650 0.07457 0.07682 Eigenvalues --- 0.08394 0.09148 0.09886 0.10387 0.10599 Eigenvalues --- 0.11828 0.13056 0.13629 0.14848 0.17280 Eigenvalues --- 0.17673 0.18982 0.23191 0.25632 0.27355 Eigenvalues --- 0.29329 0.31118 0.32206 0.32433 0.33175 Eigenvalues --- 0.35233 0.36324 0.37861 0.37870 0.38188 Eigenvalues --- 0.39128 0.39773 0.40183 0.40592 0.41738 Eigenvalues --- 0.41968 0.43053 0.44043 0.48582 0.61678 Eigenvalues --- 0.77690 1.34244 1.35461 Eigenvectors required to have negative eigenvalues: D11 D15 D13 A20 A22 1 0.50708 0.42783 0.41967 -0.35562 0.23387 A23 D39 D36 D33 A50 1 -0.21124 0.17007 0.16880 0.16326 -0.09190 RFO step: Lambda0=7.053124107D-05 Lambda=-1.43601286D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06931345 RMS(Int)= 0.01224754 Iteration 2 RMS(Cart)= 0.00264917 RMS(Int)= 0.00147740 Iteration 3 RMS(Cart)= 0.00083890 RMS(Int)= 0.00096751 Iteration 4 RMS(Cart)= 0.00005570 RMS(Int)= 0.00096581 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00096581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93830 -0.00218 0.00000 -0.01765 -0.01680 2.92150 R2 2.85246 -0.00501 0.00000 -0.02428 -0.02358 2.82889 R3 2.11351 0.00005 0.00000 0.00470 0.00470 2.11821 R4 2.12840 0.00020 0.00000 0.00043 0.00043 2.12883 R5 2.85638 0.00070 0.00000 -0.01136 -0.01158 2.84480 R6 2.10841 0.00019 0.00000 0.00230 0.00230 2.11071 R7 2.89687 0.00151 0.00000 0.00572 0.00622 2.90309 R8 3.15289 -0.00374 0.00000 -0.01732 -0.01785 3.13504 R9 2.84595 -0.00046 0.00000 -0.01188 -0.01182 2.83413 R10 2.10293 0.00042 0.00000 0.00625 0.00625 2.10918 R11 2.90148 0.00514 0.00000 -0.00117 -0.00190 2.89958 R12 2.21327 -0.00081 0.00000 -0.00302 -0.00302 2.21025 R13 2.10385 0.00038 0.00000 0.00386 0.00386 2.10771 R14 2.54919 -0.00002 0.00000 -0.00525 -0.00546 2.54373 R15 2.06670 -0.00003 0.00000 -0.00010 -0.00010 2.06660 R16 2.06037 0.00013 0.00000 0.00224 0.00224 2.06261 R17 2.64401 0.00166 0.00000 0.00147 0.00155 2.64556 R18 2.85831 0.00029 0.00000 -0.00140 -0.00172 2.85659 R19 2.30458 0.00046 0.00000 0.00072 0.00072 2.30530 R20 2.64754 0.00060 0.00000 0.00125 0.00162 2.64916 R21 2.84450 -0.00022 0.00000 -0.00296 -0.00278 2.84173 R22 2.30420 0.00046 0.00000 0.00008 0.00008 2.30429 R23 2.93548 0.00118 0.00000 -0.00914 -0.00980 2.92568 R24 2.13304 0.00012 0.00000 -0.00244 -0.00244 2.13060 R25 2.11483 -0.00010 0.00000 0.00007 0.00007 2.11490 A1 1.93568 0.00012 0.00000 0.02706 0.02319 1.95887 A2 1.93363 -0.00004 0.00000 -0.01164 -0.00970 1.92393 A3 1.92898 -0.00074 0.00000 -0.02604 -0.02638 1.90260 A4 1.97673 -0.00001 0.00000 -0.02897 -0.02761 1.94912 A5 1.85284 0.00046 0.00000 0.03196 0.03343 1.88627 A6 1.83140 0.00020 0.00000 0.00730 0.00677 1.83817 A7 1.99816 -0.00144 0.00000 -0.02341 -0.02416 1.97399 A8 1.92033 -0.00003 0.00000 -0.00441 -0.00292 1.91741 A9 1.79208 0.00051 0.00000 0.02095 0.01969 1.81177 A10 1.90211 0.00069 0.00000 0.02696 0.02679 1.92891 A11 1.82983 0.00078 0.00000 0.00786 0.00874 1.83857 A12 2.02149 -0.00061 0.00000 -0.03088 -0.03074 1.99075 A13 1.73753 -0.00093 0.00000 0.02154 0.02125 1.75877 A14 1.87402 0.00201 0.00000 0.03054 0.03250 1.90653 A15 2.12198 -0.00188 0.00000 -0.03816 -0.04087 2.08111 A16 2.09726 -0.00141 0.00000 -0.05783 -0.05827 2.03900 A17 1.78117 0.00239 0.00000 0.04063 0.04242 1.82359 A18 1.86719 -0.00053 0.00000 -0.00565 -0.00493 1.86226 A19 1.70157 0.00354 0.00000 0.03852 0.03619 1.73776 A20 3.11042 -0.00063 0.00000 0.02592 0.02638 3.13681 A21 1.88548 -0.00485 0.00000 -0.06469 -0.06335 1.82212 A22 1.46303 -0.00307 0.00000 -0.05938 -0.05595 1.40709 A23 1.48064 0.00057 0.00000 0.01845 0.01660 1.49724 A24 2.02023 -0.00006 0.00000 -0.01097 -0.01202 2.00821 A25 2.06589 0.00031 0.00000 0.01129 0.01163 2.07752 A26 2.19352 -0.00017 0.00000 0.00187 0.00225 2.19577 A27 1.92462 0.00040 0.00000 0.01984 0.01901 1.94363 A28 2.13201 -0.00008 0.00000 -0.01071 -0.01050 2.12151 A29 2.22324 -0.00027 0.00000 -0.00691 -0.00669 2.21655 A30 1.92677 0.00022 0.00000 0.00741 0.00634 1.93311 A31 2.02215 -0.00019 0.00000 -0.00082 -0.00039 2.02177 A32 2.33384 -0.00002 0.00000 -0.00602 -0.00558 2.32826 A33 1.91354 0.00068 0.00000 0.00325 0.00254 1.91609 A34 1.93612 -0.00128 0.00000 -0.00701 -0.00734 1.92877 A35 2.01596 0.00104 0.00000 0.00721 0.00737 2.02333 A36 2.32915 0.00027 0.00000 0.00061 0.00072 2.32988 A37 2.05040 0.00004 0.00000 -0.01745 -0.01608 2.03432 A38 1.98021 -0.00284 0.00000 -0.02953 -0.03139 1.94883 A39 1.82660 0.00126 0.00000 0.02193 0.02231 1.84891 A40 1.81471 0.00181 0.00000 0.01512 0.01386 1.82857 A41 1.89222 -0.00056 0.00000 0.00079 0.00038 1.89260 A42 1.89559 0.00031 0.00000 0.01150 0.01306 1.90864 A43 2.03059 -0.00052 0.00000 -0.02205 -0.02194 2.00864 A44 1.80867 0.00190 0.00000 0.03630 0.03581 1.84448 A45 1.98784 -0.00088 0.00000 -0.03346 -0.03305 1.95479 A46 1.81037 -0.00099 0.00000 -0.00036 -0.00112 1.80925 A47 1.86764 0.00080 0.00000 0.02214 0.02147 1.88911 A48 1.95126 -0.00035 0.00000 0.00059 0.00179 1.95305 A49 3.58704 -0.00132 0.00000 -0.02617 -0.02716 3.55988 A50 1.68044 -0.00073 0.00000 0.00649 0.00639 1.68683 D1 -0.32789 -0.00330 0.00000 -0.12098 -0.12105 -0.44894 D2 -2.47679 -0.00314 0.00000 -0.13600 -0.13640 -2.61319 D3 1.64458 -0.00271 0.00000 -0.10957 -0.11007 1.53451 D4 1.88286 -0.00325 0.00000 -0.14730 -0.14723 1.73563 D5 -0.26604 -0.00309 0.00000 -0.16232 -0.16258 -0.42862 D6 -2.42786 -0.00266 0.00000 -0.13589 -0.13625 -2.56411 D7 -2.37794 -0.00347 0.00000 -0.16104 -0.16007 -2.53801 D8 1.75634 -0.00331 0.00000 -0.17606 -0.17542 1.58092 D9 -0.40547 -0.00288 0.00000 -0.14963 -0.14909 -0.55457 D10 -0.70426 0.00196 0.00000 0.10840 0.11026 -0.59400 D11 1.69555 0.00176 0.00000 0.02694 0.02722 1.72277 D12 -2.89099 0.00193 0.00000 0.12474 0.12633 -2.76467 D13 -0.49119 0.00173 0.00000 0.04328 0.04328 -0.44791 D14 1.39176 0.00142 0.00000 0.11153 0.11281 1.50457 D15 -2.49161 0.00121 0.00000 0.03007 0.02976 -2.46185 D16 0.81378 0.00121 0.00000 0.06482 0.06361 0.87739 D17 -2.41312 0.00213 0.00000 0.09105 0.09003 -2.32308 D18 2.97247 0.00068 0.00000 0.06319 0.06286 3.03533 D19 -0.25443 0.00160 0.00000 0.08942 0.08928 -0.16514 D20 -1.13622 0.00081 0.00000 0.04606 0.04644 -1.08978 D21 1.92007 0.00173 0.00000 0.07228 0.07286 1.99293 D22 0.87774 0.00088 0.00000 0.04792 0.04812 0.92586 D23 -1.09643 0.00110 0.00000 0.03553 0.03745 -1.05898 D24 3.06283 0.00074 0.00000 0.02916 0.03046 3.09329 D25 2.97110 -0.00018 0.00000 0.03421 0.03350 3.00460 D26 0.99693 0.00004 0.00000 0.02183 0.02284 1.01977 D27 -1.12700 -0.00032 0.00000 0.01545 0.01585 -1.11115 D28 -1.21529 0.00089 0.00000 0.05557 0.05500 -1.16029 D29 3.09372 0.00111 0.00000 0.04318 0.04434 3.13806 D30 0.96980 0.00075 0.00000 0.03680 0.03735 1.00714 D31 1.50699 -0.00145 0.00000 -0.08651 -0.08636 1.42062 D32 -0.17345 -0.00072 0.00000 -0.09300 -0.09276 -0.26621 D33 -1.61343 -0.00101 0.00000 -0.10210 -0.10398 -1.71741 D34 -2.57859 -0.00265 0.00000 -0.12790 -0.12731 -2.70591 D35 2.02415 -0.00192 0.00000 -0.13439 -0.13370 1.89045 D36 0.58418 -0.00220 0.00000 -0.14349 -0.14493 0.43925 D37 -0.42355 -0.00297 0.00000 -0.13686 -0.13624 -0.55979 D38 -2.10399 -0.00224 0.00000 -0.14336 -0.14263 -2.24662 D39 2.73922 -0.00253 0.00000 -0.15246 -0.15385 2.58537 D40 -1.13285 0.00149 0.00000 0.02571 0.02669 -1.10617 D41 1.92728 0.00208 0.00000 0.05269 0.05330 1.98058 D42 3.11497 0.00033 0.00000 -0.00061 -0.00031 3.11466 D43 -0.10808 0.00093 0.00000 0.02637 0.02630 -0.08178 D44 1.05541 -0.00005 0.00000 0.00713 0.00684 1.06224 D45 -2.16765 0.00054 0.00000 0.03411 0.03345 -2.13420 D46 -1.30468 0.00157 0.00000 0.12459 0.12294 -1.18174 D47 0.81582 0.00164 0.00000 0.10542 0.10280 0.91863 D48 2.87937 0.00131 0.00000 0.11760 0.11559 2.99496 D49 3.07091 0.00183 0.00000 0.08493 0.08526 -3.12701 D50 -1.09177 0.00191 0.00000 0.06576 0.06512 -1.02665 D51 0.97178 0.00158 0.00000 0.07794 0.07791 1.04968 D52 0.85355 0.00243 0.00000 0.13262 0.13246 0.98601 D53 2.97405 0.00251 0.00000 0.11345 0.11232 3.08637 D54 -1.24559 0.00217 0.00000 0.12563 0.12511 -1.12048 D55 0.00771 0.00015 0.00000 -0.02265 -0.02301 -0.01530 D56 -3.04708 -0.00050 0.00000 -0.05128 -0.05129 -3.09837 D57 -3.04146 -0.00088 0.00000 -0.05152 -0.05195 -3.09341 D58 0.18694 -0.00152 0.00000 -0.08015 -0.08023 0.10671 D59 0.16743 -0.00101 0.00000 -0.04716 -0.04682 0.12061 D60 -2.94739 -0.00143 0.00000 -0.06520 -0.06473 -3.01212 D61 -2.18125 0.00062 0.00000 0.04742 0.04837 -2.13288 D62 -0.20805 0.00205 0.00000 0.08073 0.08043 -0.12762 D63 1.85711 0.00154 0.00000 0.09102 0.09161 1.94871 D64 0.92701 0.00114 0.00000 0.07007 0.07074 0.99774 D65 2.90021 0.00257 0.00000 0.10338 0.10279 3.00300 D66 -1.31782 0.00206 0.00000 0.11367 0.11397 -1.20385 D67 -0.05142 -0.00026 0.00000 -0.00833 -0.00880 -0.06023 D68 -3.13503 -0.00063 0.00000 -0.02043 -0.02115 3.12701 D69 2.12539 -0.00084 0.00000 0.01843 0.01692 2.14231 D70 -0.07873 0.00139 0.00000 0.05700 0.05766 -0.02107 D71 -2.09342 0.00040 0.00000 0.03618 0.03565 -2.05777 D72 -1.08832 -0.00036 0.00000 0.03368 0.03244 -1.05587 D73 2.99075 0.00187 0.00000 0.07226 0.07318 3.06393 D74 0.97606 0.00088 0.00000 0.05144 0.05117 1.02723 D75 0.04632 -0.00158 0.00000 -0.05744 -0.05815 -0.01184 D76 -2.08222 -0.00140 0.00000 -0.04855 -0.04896 -2.13118 D77 2.19454 -0.00162 0.00000 -0.07451 -0.07434 2.12020 D78 2.29396 -0.00205 0.00000 -0.08803 -0.08874 2.20522 D79 0.16542 -0.00187 0.00000 -0.07914 -0.07954 0.08589 D80 -1.84101 -0.00210 0.00000 -0.10510 -0.10492 -1.94593 D81 -1.97691 -0.00167 0.00000 -0.07472 -0.07543 -2.05234 D82 2.17774 -0.00149 0.00000 -0.06583 -0.06623 2.11151 D83 0.17131 -0.00171 0.00000 -0.09179 -0.09161 0.07970 Item Value Threshold Converged? Maximum Force 0.005144 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.339730 0.001800 NO RMS Displacement 0.071189 0.001200 NO Predicted change in Energy=-1.212200D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054260 0.611870 1.226909 2 6 0 1.468314 1.262184 -0.113143 3 6 0 1.408428 -1.263881 -0.247801 4 6 0 1.530555 -0.802717 1.341118 5 1 0 1.406892 1.238185 2.087036 6 1 0 -0.069780 0.609331 1.301726 7 1 0 2.652879 -0.500076 1.470716 8 1 0 1.889570 -1.855032 1.429148 9 6 0 2.702839 0.643967 -0.713140 10 6 0 2.682295 -0.699003 -0.802286 11 1 0 1.283712 -2.371765 -0.300602 12 1 0 1.609052 2.361441 0.026053 13 1 0 3.497185 1.297749 -1.083995 14 1 0 3.482305 -1.345365 -1.167716 15 6 0 -1.061122 1.249856 -0.578064 16 8 0 -1.874638 0.112082 -0.518314 17 6 0 -1.109549 -1.032643 -0.781942 18 6 0 0.305296 -0.653814 -1.122601 19 6 0 0.323473 0.893348 -1.068841 20 1 0 0.521790 -0.993728 -2.175581 21 1 0 0.462447 1.344712 -2.083470 22 8 0 -1.582937 2.295539 -0.228148 23 8 0 -1.707788 -2.094458 -0.742697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545991 0.000000 3 C 2.412187 2.530361 0.000000 4 C 1.496982 2.526374 1.658991 0.000000 5 H 1.120909 2.201167 3.422251 2.176457 0.000000 6 H 1.126531 2.189477 2.845182 2.134597 1.786821 7 H 1.962510 2.649031 2.255073 1.169614 2.225732 8 H 2.612326 3.503306 1.842041 1.115351 3.199028 9 C 2.546101 1.505403 2.352004 2.772566 3.142222 10 C 2.913163 2.407265 1.499759 2.435456 3.705068 11 H 3.359764 3.643461 1.116131 2.284313 4.329864 12 H 2.193365 1.116937 3.641183 3.427456 2.355892 13 H 3.431995 2.249474 3.409409 3.763079 3.798461 14 H 3.931972 3.459421 2.270209 3.224600 4.644941 15 C 2.853033 2.571839 3.539298 3.822710 3.632353 16 O 3.445872 3.558403 3.570011 3.986187 4.338709 17 C 3.379642 3.515524 2.584374 3.395645 4.440740 18 C 2.771840 2.458183 1.534391 2.755602 3.885221 19 C 2.425644 1.536250 2.550465 3.184586 3.354441 20 H 3.799790 3.199796 2.139029 3.663505 4.892314 21 H 3.441789 2.213768 3.327059 4.180922 4.277434 22 O 3.450615 3.223536 4.649529 4.664292 3.926468 23 O 4.339639 4.663798 3.262757 4.061742 5.367972 6 7 8 9 10 6 H 0.000000 7 H 2.944863 0.000000 8 H 3.150932 1.555722 0.000000 9 C 3.427580 2.465879 3.390545 0.000000 10 C 3.703043 2.281880 2.635169 1.346082 0.000000 11 H 3.645042 2.918116 1.904235 3.358385 2.237376 12 H 2.741480 3.371188 4.452641 2.166216 3.347285 13 H 4.346128 3.235982 4.340546 1.093595 2.174954 14 H 4.747241 2.892021 3.088733 2.184410 1.091485 15 C 2.219604 4.588417 4.730308 3.814807 4.226287 16 O 2.610998 4.982909 4.672409 4.612391 4.637255 17 C 2.849364 4.417461 3.815752 4.165340 3.806549 18 C 2.759271 3.501438 3.234853 2.756828 2.398909 19 C 2.419691 3.717138 4.030658 2.418697 2.858440 20 H 3.874457 4.252142 3.950537 3.094794 2.576933 21 H 3.504797 4.564370 4.961202 2.718125 3.278098 22 O 2.733762 5.351984 5.659697 4.618525 5.243007 23 O 3.764732 5.143604 4.208946 5.191673 4.606916 11 12 13 14 15 11 H 0.000000 12 H 4.755606 0.000000 13 H 4.356432 2.434891 0.000000 14 H 2.576664 4.321409 2.644482 0.000000 15 C 4.323352 2.954727 4.586548 5.265510 0.000000 16 O 4.023937 4.182350 5.530125 5.589519 1.399967 17 C 2.784355 4.423060 5.171457 4.618630 2.292099 18 C 2.141106 3.480079 3.741422 3.251717 2.405739 19 C 3.489013 2.237589 3.199409 3.872962 1.511643 20 H 2.448481 4.157702 3.910933 3.147077 3.176687 21 H 4.203010 2.607399 3.195432 4.146645 2.143947 22 O 5.477832 3.202773 5.247446 6.308379 1.219911 23 O 3.036679 5.607802 6.222161 5.261069 3.410237 16 17 18 19 20 16 O 0.000000 17 C 1.401876 0.000000 18 C 2.388278 1.503778 0.000000 19 C 2.396904 2.417707 1.548202 0.000000 20 H 3.116443 2.145929 1.127465 2.196647 0.000000 21 H 3.071003 3.133204 2.223077 1.119158 2.341006 22 O 2.221884 3.406990 3.614436 2.511434 4.363673 23 O 2.224186 1.219377 2.504454 3.627585 2.869805 21 22 23 21 H 0.000000 22 O 2.920597 0.000000 23 O 4.281995 4.421811 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874188 -0.796552 1.352115 2 6 0 -1.040776 -1.318448 -0.093555 3 6 0 -1.185230 1.204198 0.041047 4 6 0 -1.484189 0.557629 1.539321 5 1 0 -1.285571 -1.540538 2.082654 6 1 0 0.224191 -0.721157 1.590758 7 1 0 -2.582666 0.161742 1.471366 8 1 0 -1.943029 1.564319 1.680916 9 6 0 -2.230337 -0.727007 -0.801638 10 6 0 -2.315858 0.615324 -0.749006 11 1 0 -1.152320 2.316999 0.120671 12 1 0 -1.102159 -2.433690 -0.089640 13 1 0 -2.905393 -1.390143 -1.349818 14 1 0 -3.111560 1.239428 -1.159727 15 6 0 1.517627 -1.070181 -0.178945 16 8 0 2.211925 0.109308 0.115442 17 6 0 1.392825 1.218170 -0.139035 18 6 0 0.077282 0.779109 -0.720346 19 6 0 0.187969 -0.761351 -0.828328 20 1 0 -0.021037 1.220040 -1.753347 21 1 0 0.230410 -1.103220 -1.893147 22 8 0 2.076124 -2.108337 0.134896 23 8 0 1.884248 2.309137 0.095853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3012446 0.8719934 0.6624478 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 474.0796761915 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 0.022167 -0.005237 -0.000976 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) = -0.277485435020E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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 -0.031260323 -0.002567865 0.043433011 2 6 -0.001635462 -0.001811019 -0.000159041 3 6 0.002217496 0.000173518 -0.000731008 4 6 0.068819196 0.010472175 -0.105368750 5 1 0.003634606 -0.001249867 -0.000605823 6 1 -0.000227625 0.003368236 0.003574397 7 1 0.000847342 -0.002406203 0.003617126 8 1 -0.043898763 -0.009988085 0.062130193 9 6 0.002199032 0.004423114 -0.001905678 10 6 0.000813074 0.000778386 -0.001476225 11 1 0.003616912 -0.000753299 -0.001833637 12 1 -0.004294732 0.000570048 -0.001110190 13 1 0.001250213 -0.000072410 0.002607600 14 1 -0.000549639 0.000079903 -0.001450191 15 6 -0.000786745 0.000319393 -0.000116384 16 8 0.000300526 -0.000844642 0.001674272 17 6 -0.001109757 0.002803982 0.001352032 18 6 0.001560085 -0.003065246 -0.000935905 19 6 0.000290548 -0.000665716 -0.001548888 20 1 -0.002977971 -0.000912112 -0.000088849 21 1 0.001925038 0.000604213 0.000356664 22 8 -0.000899531 0.000035445 -0.002425204 23 8 0.000166480 0.000708051 0.001010479 ------------------------------------------------------------------- Cartesian Forces: Max 0.105368750 RMS 0.018999716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005839656 RMS 0.001322262 Search for a saddle point. Step number 65 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 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02739 0.00514 0.00961 0.01233 0.01453 Eigenvalues --- 0.01618 0.01908 0.02273 0.02766 0.03045 Eigenvalues --- 0.03263 0.03680 0.03881 0.04124 0.04267 Eigenvalues --- 0.04561 0.04732 0.05046 0.05163 0.05227 Eigenvalues --- 0.05605 0.05994 0.06607 0.07478 0.07688 Eigenvalues --- 0.08414 0.09133 0.09893 0.10437 0.10613 Eigenvalues --- 0.11833 0.13029 0.13629 0.14854 0.17296 Eigenvalues --- 0.17764 0.18933 0.23251 0.25682 0.27432 Eigenvalues --- 0.29411 0.31200 0.32233 0.32491 0.33212 Eigenvalues --- 0.35284 0.36391 0.37867 0.37890 0.38213 Eigenvalues --- 0.39186 0.39784 0.40197 0.40605 0.41745 Eigenvalues --- 0.41998 0.43089 0.44084 0.48629 0.61707 Eigenvalues --- 0.77811 1.34248 1.35466 Eigenvectors required to have negative eigenvalues: D11 D15 D13 A20 A23 1 0.50090 0.42089 0.41375 -0.34244 -0.20874 A22 D39 D36 D33 A50 1 0.20445 0.20155 0.19994 0.19229 -0.09716 RFO step: Lambda0=3.412694080D-04 Lambda=-9.45700796D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06604608 RMS(Int)= 0.01074697 Iteration 2 RMS(Cart)= 0.00277961 RMS(Int)= 0.00082471 Iteration 3 RMS(Cart)= 0.00005941 RMS(Int)= 0.00082334 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00082334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92150 0.00160 0.00000 -0.01361 -0.01322 2.90828 R2 2.82889 0.00584 0.00000 0.03498 0.03540 2.86428 R3 2.11821 -0.00002 0.00000 0.00289 0.00289 2.12110 R4 2.12883 0.00046 0.00000 -0.00086 -0.00086 2.12797 R5 2.84480 0.00197 0.00000 -0.00815 -0.00835 2.83645 R6 2.11071 -0.00012 0.00000 0.00276 0.00276 2.11346 R7 2.90309 -0.00020 0.00000 0.00097 0.00178 2.90487 R8 3.13504 0.00388 0.00000 -0.01943 -0.01994 3.11510 R9 2.83413 0.00260 0.00000 0.00474 0.00476 2.83889 R10 2.10918 0.00043 0.00000 0.00519 0.00519 2.11437 R11 2.89958 0.00125 0.00000 -0.01142 -0.01217 2.88741 R12 2.21025 0.00059 0.00000 0.00263 0.00263 2.21288 R13 2.10771 0.00020 0.00000 0.00012 0.00012 2.10783 R14 2.54373 0.00276 0.00000 -0.00101 -0.00124 2.54249 R15 2.06660 -0.00002 0.00000 -0.00088 -0.00088 2.06572 R16 2.06261 0.00004 0.00000 0.00082 0.00082 2.06343 R17 2.64556 -0.00075 0.00000 -0.00368 -0.00331 2.64224 R18 2.85659 0.00093 0.00000 0.00082 0.00063 2.85722 R19 2.30530 -0.00028 0.00000 0.00006 0.00006 2.30536 R20 2.64916 -0.00097 0.00000 -0.00319 -0.00274 2.64642 R21 2.84173 0.00119 0.00000 0.00692 0.00686 2.84859 R22 2.30429 -0.00067 0.00000 -0.00008 -0.00008 2.30420 R23 2.92568 0.00068 0.00000 -0.00343 -0.00388 2.92179 R24 2.13060 -0.00021 0.00000 -0.00189 -0.00189 2.12871 R25 2.11490 0.00016 0.00000 0.00113 0.00113 2.11604 A1 1.95887 0.00158 0.00000 0.02692 0.02381 1.98268 A2 1.92393 -0.00057 0.00000 -0.00512 -0.00353 1.92039 A3 1.90260 -0.00002 0.00000 -0.00755 -0.00776 1.89484 A4 1.94912 -0.00090 0.00000 -0.03482 -0.03335 1.91577 A5 1.88627 -0.00001 0.00000 0.01964 0.02003 1.90630 A6 1.83817 -0.00017 0.00000 0.00019 -0.00009 1.83808 A7 1.97399 0.00003 0.00000 -0.01303 -0.01400 1.95999 A8 1.91741 -0.00019 0.00000 -0.00298 -0.00193 1.91548 A9 1.81177 0.00074 0.00000 0.01978 0.01888 1.83065 A10 1.92891 0.00014 0.00000 0.01168 0.01163 1.94054 A11 1.83857 0.00009 0.00000 0.01666 0.01731 1.85588 A12 1.99075 -0.00079 0.00000 -0.03261 -0.03236 1.95839 A13 1.75877 0.00191 0.00000 0.04494 0.04564 1.80442 A14 1.90653 -0.00059 0.00000 0.01347 0.01461 1.92114 A15 2.08111 -0.00032 0.00000 -0.04607 -0.04898 2.03213 A16 2.03900 -0.00011 0.00000 -0.03740 -0.03807 2.00093 A17 1.82359 -0.00113 0.00000 0.02479 0.02597 1.84956 A18 1.86226 0.00025 0.00000 -0.00329 -0.00256 1.85969 A19 1.73776 -0.00201 0.00000 0.01010 0.00687 1.74463 A20 3.13681 0.00118 0.00000 -0.02689 -0.02546 3.11134 A21 1.82212 0.00404 0.00000 0.01433 0.01594 1.83807 A22 1.40709 0.00120 0.00000 0.00825 0.01095 1.41804 A23 1.49724 0.00054 0.00000 -0.01513 -0.01514 1.48210 A24 2.00821 -0.00016 0.00000 -0.01543 -0.01638 1.99183 A25 2.07752 0.00000 0.00000 0.00951 0.00989 2.08741 A26 2.19577 0.00016 0.00000 0.00709 0.00748 2.20325 A27 1.94363 -0.00025 0.00000 0.01604 0.01524 1.95887 A28 2.12151 0.00012 0.00000 -0.00976 -0.00934 2.11217 A29 2.21655 0.00015 0.00000 -0.00624 -0.00589 2.21066 A30 1.93311 0.00023 0.00000 0.00234 0.00155 1.93467 A31 2.02177 -0.00049 0.00000 0.00048 0.00086 2.02263 A32 2.32826 0.00026 0.00000 -0.00275 -0.00237 2.32589 A33 1.91609 -0.00026 0.00000 -0.00090 -0.00126 1.91483 A34 1.92877 0.00123 0.00000 0.00605 0.00547 1.93424 A35 2.02333 -0.00119 0.00000 -0.00497 -0.00466 2.01867 A36 2.32988 -0.00005 0.00000 -0.00085 -0.00057 2.32930 A37 2.03432 -0.00023 0.00000 -0.00617 -0.00493 2.02939 A38 1.94883 0.00136 0.00000 -0.00155 -0.00334 1.94549 A39 1.84891 -0.00015 0.00000 0.01546 0.01579 1.86470 A40 1.82857 -0.00135 0.00000 -0.00636 -0.00667 1.82190 A41 1.89260 0.00037 0.00000 -0.00526 -0.00557 1.88703 A42 1.90864 0.00002 0.00000 0.00404 0.00478 1.91342 A43 2.00864 0.00018 0.00000 -0.01033 -0.00967 1.99898 A44 1.84448 -0.00046 0.00000 0.00379 0.00326 1.84774 A45 1.95479 0.00010 0.00000 -0.00197 -0.00185 1.95294 A46 1.80925 0.00030 0.00000 0.00781 0.00708 1.81634 A47 1.88911 -0.00030 0.00000 -0.00072 -0.00085 1.88826 A48 1.95305 0.00020 0.00000 0.00246 0.00295 1.95601 A49 3.55988 0.00204 0.00000 0.02443 0.02282 3.58270 A50 1.68683 0.00076 0.00000 -0.00350 -0.00254 1.68429 D1 -0.44894 -0.00153 0.00000 -0.11738 -0.11816 -0.56710 D2 -2.61319 -0.00159 0.00000 -0.12095 -0.12179 -2.73498 D3 1.53451 -0.00098 0.00000 -0.09234 -0.09342 1.44108 D4 1.73563 -0.00197 0.00000 -0.14695 -0.14709 1.58854 D5 -0.42862 -0.00203 0.00000 -0.15052 -0.15072 -0.57934 D6 -2.56411 -0.00143 0.00000 -0.12191 -0.12235 -2.68646 D7 -2.53801 -0.00250 0.00000 -0.15385 -0.15349 -2.69150 D8 1.58092 -0.00256 0.00000 -0.15742 -0.15712 1.42381 D9 -0.55457 -0.00196 0.00000 -0.12881 -0.12875 -0.68332 D10 -0.59400 0.00221 0.00000 0.11838 0.11991 -0.47408 D11 1.72277 -0.00015 0.00000 0.14246 0.14286 1.86562 D12 -2.76467 0.00244 0.00000 0.13137 0.13243 -2.63224 D13 -0.44791 0.00009 0.00000 0.15545 0.15537 -0.29253 D14 1.50457 0.00315 0.00000 0.13861 0.13935 1.64393 D15 -2.46185 0.00080 0.00000 0.16269 0.16230 -2.29955 D16 0.87739 0.00110 0.00000 0.05827 0.05693 0.93432 D17 -2.32308 0.00115 0.00000 0.07883 0.07811 -2.24497 D18 3.03533 0.00097 0.00000 0.05369 0.05291 3.08823 D19 -0.16514 0.00103 0.00000 0.07425 0.07409 -0.09105 D20 -1.08978 0.00015 0.00000 0.03138 0.03131 -1.05847 D21 1.99293 0.00020 0.00000 0.05194 0.05249 2.04542 D22 0.92586 0.00048 0.00000 0.03905 0.03916 0.96502 D23 -1.05898 0.00031 0.00000 0.03243 0.03346 -1.02552 D24 3.09329 0.00031 0.00000 0.02808 0.02878 3.12207 D25 3.00460 0.00089 0.00000 0.04055 0.03993 3.04453 D26 1.01977 0.00072 0.00000 0.03393 0.03423 1.05399 D27 -1.11115 0.00071 0.00000 0.02958 0.02955 -1.08160 D28 -1.16029 0.00066 0.00000 0.04724 0.04679 -1.11350 D29 3.13806 0.00049 0.00000 0.04062 0.04108 -3.10404 D30 1.00714 0.00048 0.00000 0.03627 0.03641 1.04355 D31 1.42062 -0.00185 0.00000 -0.09701 -0.09654 1.32409 D32 -0.26621 -0.00261 0.00000 -0.09352 -0.09400 -0.36021 D33 -1.71741 -0.00272 0.00000 -0.07708 -0.07811 -1.79551 D34 -2.70591 -0.00121 0.00000 -0.10951 -0.10802 -2.81392 D35 1.89045 -0.00197 0.00000 -0.10601 -0.10548 1.78497 D36 0.43925 -0.00208 0.00000 -0.08958 -0.08959 0.34966 D37 -0.55979 -0.00163 0.00000 -0.13793 -0.13604 -0.69583 D38 -2.24662 -0.00240 0.00000 -0.13443 -0.13350 -2.38012 D39 2.58537 -0.00250 0.00000 -0.11800 -0.11761 2.46776 D40 -1.10617 -0.00015 0.00000 0.02197 0.02324 -1.08293 D41 1.98058 0.00007 0.00000 0.02253 0.02333 2.00392 D42 3.11466 -0.00066 0.00000 -0.00665 -0.00572 3.10894 D43 -0.08178 -0.00045 0.00000 -0.00608 -0.00562 -0.08740 D44 1.06224 -0.00012 0.00000 0.00076 0.00089 1.06313 D45 -2.13420 0.00010 0.00000 0.00133 0.00099 -2.13321 D46 -1.18174 0.00246 0.00000 0.12733 0.12665 -1.05508 D47 0.91863 0.00157 0.00000 0.11286 0.11138 1.03001 D48 2.99496 0.00224 0.00000 0.12635 0.12508 3.12004 D49 -3.12701 0.00103 0.00000 0.07668 0.07737 -3.04964 D50 -1.02665 0.00014 0.00000 0.06221 0.06210 -0.96455 D51 1.04968 0.00082 0.00000 0.07570 0.07580 1.12548 D52 0.98601 0.00164 0.00000 0.10858 0.10920 1.09521 D53 3.08637 0.00075 0.00000 0.09412 0.09393 -3.10288 D54 -1.12048 0.00142 0.00000 0.10761 0.10763 -1.01285 D55 -0.01530 -0.00116 0.00000 -0.03213 -0.03186 -0.04716 D56 -3.09837 -0.00138 0.00000 -0.03266 -0.03189 -3.13026 D57 -3.09341 -0.00121 0.00000 -0.05431 -0.05470 3.13507 D58 0.10671 -0.00143 0.00000 -0.05484 -0.05474 0.05197 D59 0.12061 -0.00089 0.00000 -0.04594 -0.04552 0.07509 D60 -3.01212 -0.00086 0.00000 -0.05303 -0.05240 -3.06452 D61 -2.13288 0.00133 0.00000 0.06392 0.06487 -2.06801 D62 -0.12762 0.00106 0.00000 0.06839 0.06851 -0.05911 D63 1.94871 0.00130 0.00000 0.07488 0.07516 2.02388 D64 0.99774 0.00129 0.00000 0.07273 0.07340 1.07114 D65 3.00300 0.00102 0.00000 0.07720 0.07704 3.08004 D66 -1.20385 0.00127 0.00000 0.08369 0.08369 -1.12016 D67 -0.06023 0.00024 0.00000 0.00104 0.00059 -0.05964 D68 3.12701 0.00035 0.00000 -0.00338 -0.00404 3.12297 D69 2.14231 0.00101 0.00000 0.03059 0.02928 2.17159 D70 -0.02107 0.00046 0.00000 0.04159 0.04188 0.02080 D71 -2.05777 0.00095 0.00000 0.04259 0.04228 -2.01550 D72 -1.05587 0.00084 0.00000 0.03598 0.03494 -1.02094 D73 3.06393 0.00028 0.00000 0.04699 0.04753 3.11146 D74 1.02723 0.00077 0.00000 0.04798 0.04793 1.07516 D75 -0.01184 -0.00042 0.00000 -0.05699 -0.05717 -0.06901 D76 -2.13118 -0.00057 0.00000 -0.05073 -0.05109 -2.18226 D77 2.12020 -0.00048 0.00000 -0.05550 -0.05556 2.06463 D78 2.20522 -0.00079 0.00000 -0.07008 -0.06993 2.13529 D79 0.08589 -0.00094 0.00000 -0.06382 -0.06385 0.02204 D80 -1.94593 -0.00085 0.00000 -0.06859 -0.06832 -2.01425 D81 -2.05234 -0.00106 0.00000 -0.07760 -0.07764 -2.12998 D82 2.11151 -0.00120 0.00000 -0.07134 -0.07156 2.03995 D83 0.07970 -0.00111 0.00000 -0.07610 -0.07603 0.00366 Item Value Threshold Converged? Maximum Force 0.005840 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.314856 0.001800 NO RMS Displacement 0.066533 0.001200 NO Predicted change in Energy=-7.476494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066247 0.608116 1.215133 2 6 0 1.453647 1.263942 -0.122150 3 6 0 1.437398 -1.258919 -0.286687 4 6 0 1.458895 -0.852728 1.310780 5 1 0 1.518645 1.179443 2.068824 6 1 0 -0.047588 0.702334 1.351296 7 1 0 2.578713 -0.611074 1.553395 8 1 0 1.772464 -1.919215 1.402594 9 6 0 2.716847 0.688917 -0.693660 10 6 0 2.704475 -0.650763 -0.817253 11 1 0 1.370296 -2.370070 -0.399521 12 1 0 1.537405 2.371307 0.010276 13 1 0 3.525269 1.358533 -0.998622 14 1 0 3.513465 -1.277932 -1.197360 15 6 0 -1.061740 1.255634 -0.624016 16 8 0 -1.860793 0.118764 -0.468962 17 6 0 -1.096577 -1.031202 -0.702936 18 6 0 0.304371 -0.667158 -1.123767 19 6 0 0.325470 0.878529 -1.092529 20 1 0 0.457277 -1.026455 -2.180391 21 1 0 0.482051 1.317843 -2.110539 22 8 0 -1.595338 2.321299 -0.363456 23 8 0 -1.685420 -2.091364 -0.576082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538997 0.000000 3 C 2.424673 2.528273 0.000000 4 C 1.515713 2.556093 1.648440 0.000000 5 H 1.122438 2.193565 3.391260 2.169775 0.000000 6 H 1.126075 2.177189 2.955451 2.165491 1.787614 7 H 1.971902 2.754798 2.260134 1.171004 2.143680 8 H 2.630834 3.543865 1.844432 1.115415 3.179618 9 C 2.524777 1.500984 2.365731 2.824339 3.050839 10 C 2.898131 2.390363 1.502279 2.474022 3.617359 11 H 3.401345 3.645535 1.118879 2.288079 4.325942 12 H 2.186896 1.118396 3.643725 3.477338 2.378762 13 H 3.392731 2.251393 3.423027 3.806956 3.669855 14 H 3.919971 3.443843 2.267100 3.269988 4.548182 15 C 2.886188 2.564978 3.561244 3.813428 3.730359 16 O 3.412214 3.523808 3.579008 3.889937 4.357292 17 C 3.323275 3.479747 2.578012 3.258427 4.405563 18 C 2.770782 2.460329 1.527951 2.700812 3.882916 19 C 2.438684 1.537193 2.540561 3.171404 3.392398 20 H 3.817361 3.236514 2.144945 3.636165 4.903908 21 H 3.450375 2.213728 3.298306 4.167856 4.308219 22 O 3.537086 3.236131 4.692691 4.712310 4.112993 23 O 4.250567 4.617128 3.244797 3.870554 5.287697 6 7 8 9 10 6 H 0.000000 7 H 2.943356 0.000000 8 H 3.191825 1.544025 0.000000 9 C 3.438623 2.599676 3.476851 0.000000 10 C 3.755973 2.374314 2.721275 1.345426 0.000000 11 H 3.809911 2.892788 1.900691 3.355163 2.215977 12 H 2.663834 3.515699 4.516900 2.171876 3.343615 13 H 4.326433 3.359778 4.425132 1.093130 2.178041 14 H 4.806059 2.980790 3.194070 2.181011 1.091919 15 C 2.288342 4.634504 4.713760 3.821484 4.225644 16 O 2.634693 4.932729 4.566907 4.618479 4.642753 17 C 2.885376 4.333047 3.667863 4.183431 3.821754 18 C 2.850496 3.513257 3.178906 2.800709 2.419653 19 C 2.478407 3.781129 4.018309 2.431817 2.841510 20 H 3.964393 4.314417 3.919760 3.202893 2.655031 21 H 3.555794 4.641242 4.948314 2.719817 3.238389 22 O 2.820808 5.449389 5.695875 4.622623 5.246664 23 O 3.768559 4.990868 3.987701 5.208046 4.626519 11 12 13 14 15 11 H 0.000000 12 H 4.761987 0.000000 13 H 4.348024 2.448507 0.000000 14 H 2.534262 4.322053 2.643972 0.000000 15 C 4.371605 2.898726 4.603431 5.261196 0.000000 16 O 4.079100 4.105042 5.552228 5.600355 1.398213 17 C 2.823135 4.361606 5.211499 4.643040 2.288463 18 C 2.135565 3.469683 3.807003 3.267529 2.411046 19 C 3.482143 2.216609 3.236964 3.850277 1.511974 20 H 2.410478 4.184553 4.061689 3.220229 3.152403 21 H 4.161402 2.592569 3.240246 4.094071 2.144040 22 O 5.550246 3.155354 5.248902 6.304739 1.219943 23 O 3.073475 5.535870 6.263514 5.298685 3.404948 16 17 18 19 20 16 O 0.000000 17 C 1.400426 0.000000 18 C 2.394657 1.507409 0.000000 19 C 2.397045 2.412690 1.546147 0.000000 20 H 3.100639 2.144145 1.126466 2.197676 0.000000 21 H 3.101851 3.160921 2.223852 1.119758 2.345469 22 O 2.220981 3.406358 3.621857 2.510505 4.326885 23 O 2.219662 1.219333 2.507507 3.623625 2.880796 21 22 23 21 H 0.000000 22 O 2.893919 0.000000 23 O 4.321479 4.418701 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855773 -0.702310 1.401806 2 6 0 -1.004457 -1.331914 0.005380 3 6 0 -1.223893 1.185552 -0.074508 4 6 0 -1.403507 0.708030 1.492995 5 1 0 -1.350966 -1.352323 2.171308 6 1 0 0.236082 -0.694529 1.677193 7 1 0 -2.514513 0.348739 1.581467 8 1 0 -1.832692 1.734062 1.577893 9 6 0 -2.238124 -0.856541 -0.705282 10 6 0 -2.346427 0.482257 -0.783123 11 1 0 -1.256332 2.301923 -0.141982 12 1 0 -0.991290 -2.447007 0.090249 13 1 0 -2.929938 -1.586760 -1.133192 14 1 0 -3.161017 1.044767 -1.243898 15 6 0 1.539994 -1.058259 -0.167807 16 8 0 2.193874 0.142369 0.125336 17 6 0 1.352157 1.222482 -0.168028 18 6 0 0.059012 0.744069 -0.777274 19 6 0 0.191150 -0.796272 -0.798717 20 1 0 0.003673 1.133892 -1.832690 21 1 0 0.208405 -1.202606 -1.842006 22 8 0 2.142222 -2.078011 0.124916 23 8 0 1.809878 2.327802 0.067623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2999635 0.8765985 0.6641264 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 474.0368459689 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999620 0.025711 -0.004401 -0.008901 Ang= 3.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.348380993606E-01 A.U. after 13 cycles NFock= 12 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 -0.032478198 -0.009557181 0.044437546 2 6 -0.002521792 0.001713958 0.000251336 3 6 0.003716592 -0.000124583 0.000096882 4 6 0.078945364 0.020775985 -0.102867435 5 1 0.002261789 -0.000712324 -0.001263758 6 1 0.000144273 0.001707406 0.001920616 7 1 0.000015855 -0.001749603 -0.001190130 8 1 -0.049930029 -0.010356327 0.057857476 9 6 0.000247831 0.000945311 -0.001300451 10 6 -0.001073135 -0.000104901 0.002682342 11 1 0.003057796 -0.000103491 -0.000176104 12 1 -0.002430510 0.000242447 -0.000108946 13 1 0.000508972 -0.000106707 0.001267260 14 1 -0.000357597 -0.000157301 -0.000663143 15 6 0.000374462 0.000158057 0.000854965 16 8 0.000194773 0.000055891 0.000959855 17 6 0.000105751 0.000296879 0.001072228 18 6 -0.002008294 -0.001809917 -0.002604911 19 6 0.001317458 -0.000547450 -0.000758501 20 1 -0.001977223 -0.000728284 -0.000092874 21 1 0.002074438 0.000289419 0.000735789 22 8 -0.000457342 -0.000048137 -0.001578345 23 8 0.000268768 -0.000079147 0.000468302 ------------------------------------------------------------------- Cartesian Forces: Max 0.102867435 RMS 0.019566643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002590500 RMS 0.000783125 Search for a saddle point. Step number 66 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 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.02843 0.00493 0.00963 0.01231 0.01455 Eigenvalues --- 0.01620 0.01904 0.02278 0.02767 0.03047 Eigenvalues --- 0.03268 0.03680 0.03883 0.04124 0.04271 Eigenvalues --- 0.04574 0.04739 0.05047 0.05168 0.05230 Eigenvalues --- 0.05601 0.05995 0.06568 0.07496 0.07687 Eigenvalues --- 0.08428 0.09160 0.09894 0.10464 0.10615 Eigenvalues --- 0.11836 0.12980 0.13619 0.14839 0.17302 Eigenvalues --- 0.17789 0.18951 0.23266 0.25702 0.27544 Eigenvalues --- 0.29475 0.31240 0.32242 0.32527 0.33235 Eigenvalues --- 0.35307 0.36419 0.37873 0.37899 0.38219 Eigenvalues --- 0.39204 0.39793 0.40207 0.40611 0.41749 Eigenvalues --- 0.42010 0.43102 0.44108 0.48646 0.61720 Eigenvalues --- 0.77864 1.34250 1.35468 Eigenvectors required to have negative eigenvalues: D11 D15 D13 A20 A22 1 0.50762 0.42343 0.41901 -0.34408 0.21875 A23 D39 D36 D33 A50 1 -0.20738 0.18824 0.18523 0.17744 -0.09268 RFO step: Lambda0=2.173015422D-05 Lambda=-5.37416893D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00612556 RMS(Int)= 0.05053896 Iteration 2 RMS(Cart)= 0.00018155 RMS(Int)= 0.05037263 Iteration 3 RMS(Cart)= 0.00017820 RMS(Int)= 0.05020938 Iteration 4 RMS(Cart)= 0.00017493 RMS(Int)= 0.05004912 Iteration 5 RMS(Cart)= 0.00017176 RMS(Int)= 0.04989178 Iteration 6 RMS(Cart)= 0.00016867 RMS(Int)= 0.04973727 Iteration 7 RMS(Cart)= 0.00016566 RMS(Int)= 0.04958552 Iteration 8 RMS(Cart)= 0.00016273 RMS(Int)= 0.04943646 Iteration 9 RMS(Cart)= 0.00015988 RMS(Int)= 0.04929001 Iteration 10 RMS(Cart)= 0.00015710 RMS(Int)= 0.04914611 Iteration 11 RMS(Cart)= 0.00015439 RMS(Int)= 0.04900470 Iteration 12 RMS(Cart)= 0.00015175 RMS(Int)= 0.04886570 Iteration 13 RMS(Cart)= 0.00014918 RMS(Int)= 0.04872907 Iteration 14 RMS(Cart)= 0.00014667 RMS(Int)= 0.04859473 Iteration 15 RMS(Cart)= 0.00014422 RMS(Int)= 0.04846264 Iteration 16 RMS(Cart)= 0.00014183 RMS(Int)= 0.04833274 New curvilinear step failed, DQL= 5.46D+00 SP=-1.07D-01. ITry= 1 IFail=1 DXMaxC= 4.36D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00551302 RMS(Int)= 0.04548705 Iteration 2 RMS(Cart)= 0.00163217 RMS(Int)= 0.04399033 Iteration 3 RMS(Cart)= 0.00150904 RMS(Int)= 0.04260687 Iteration 4 RMS(Cart)= 0.00140056 RMS(Int)= 0.04132314 Iteration 5 RMS(Cart)= 0.00130439 RMS(Int)= 0.04012782 Iteration 6 RMS(Cart)= 0.00121863 RMS(Int)= 0.03901130 Iteration 7 RMS(Cart)= 0.00057944 RMS(Int)= 0.03848073 Iteration 8 RMS(Cart)= 0.00000780 RMS(Int)= 0.03847359 Iteration 9 RMS(Cart)= 0.00000774 RMS(Int)= 0.03846650 Iteration 10 RMS(Cart)= 0.00000769 RMS(Int)= 0.03845947 Iteration 11 RMS(Cart)= 0.00000763 RMS(Int)= 0.03845248 Iteration 12 RMS(Cart)= 0.00000757 RMS(Int)= 0.03844555 Iteration 13 RMS(Cart)= 0.00000752 RMS(Int)= 0.03843867 Iteration 14 RMS(Cart)= 0.00000746 RMS(Int)= 0.03843184 Iteration 15 RMS(Cart)= 0.00000741 RMS(Int)= 0.03842506 Iteration 16 RMS(Cart)= 0.00000735 RMS(Int)= 0.03841834 Iteration 17 RMS(Cart)= 0.00000730 RMS(Int)= 0.03841166 Iteration 18 RMS(Cart)= 0.00000724 RMS(Int)= 0.03840503 Iteration 19 RMS(Cart)= 0.00000719 RMS(Int)= 0.03839845 Iteration 20 RMS(Cart)= 0.00000714 RMS(Int)= 0.03839192 Iteration 21 RMS(Cart)= 0.00000708 RMS(Int)= 0.03838543 Iteration 22 RMS(Cart)= 0.00000703 RMS(Int)= 0.03837900 Iteration 23 RMS(Cart)= 0.00000698 RMS(Int)= 0.03837261 Iteration 24 RMS(Cart)= 0.00000693 RMS(Int)= 0.03836627 Iteration 25 RMS(Cart)= 0.00000688 RMS(Int)= 0.03835997 Iteration 26 RMS(Cart)= 0.00000683 RMS(Int)= 0.03835372 Iteration 27 RMS(Cart)= 0.00000678 RMS(Int)= 0.03834752 Iteration 28 RMS(Cart)= 0.00000673 RMS(Int)= 0.03834136 Iteration 29 RMS(Cart)= 0.00000668 RMS(Int)= 0.03833525 Iteration 30 RMS(Cart)= 0.00000663 RMS(Int)= 0.03832919 Iteration 31 RMS(Cart)= 0.00000658 RMS(Int)= 0.03832316 Iteration 32 RMS(Cart)= 0.00000653 RMS(Int)= 0.03831718 Iteration 33 RMS(Cart)= 0.00000648 RMS(Int)= 0.03831125 Iteration 34 RMS(Cart)= 0.00000644 RMS(Int)= 0.03830536 Iteration 35 RMS(Cart)= 0.00000639 RMS(Int)= 0.03829951 Iteration 36 RMS(Cart)= 0.00000634 RMS(Int)= 0.03829370 Iteration 37 RMS(Cart)= 0.00000630 RMS(Int)= 0.03828794 Iteration 38 RMS(Cart)= 0.00000625 RMS(Int)= 0.03828222 Iteration 39 RMS(Cart)= 0.00000621 RMS(Int)= 0.03827654 Iteration 40 RMS(Cart)= 0.00000616 RMS(Int)= 0.03827090 Iteration 41 RMS(Cart)= 0.00000612 RMS(Int)= 0.03826531 Iteration 42 RMS(Cart)= 0.00000607 RMS(Int)= 0.03825975 Iteration 43 RMS(Cart)= 0.00000603 RMS(Int)= 0.03825424 Iteration 44 RMS(Cart)= 0.00000598 RMS(Int)= 0.03824876 Iteration 45 RMS(Cart)= 0.00000594 RMS(Int)= 0.03824332 Iteration 46 RMS(Cart)= 0.00000590 RMS(Int)= 0.03823793 Iteration 47 RMS(Cart)= 0.00000585 RMS(Int)= 0.03823257 Iteration 48 RMS(Cart)= 0.00000581 RMS(Int)= 0.03822725 Iteration 49 RMS(Cart)= 0.00000577 RMS(Int)= 0.03822197 Iteration 50 RMS(Cart)= 0.00000573 RMS(Int)= 0.03821673 Iteration 51 RMS(Cart)= 0.00000569 RMS(Int)= 0.03821153 Iteration 52 RMS(Cart)= 0.00000564 RMS(Int)= 0.03820636 Iteration 53 RMS(Cart)= 0.00000560 RMS(Int)= 0.03820124 Iteration 54 RMS(Cart)= 0.00000556 RMS(Int)= 0.03819615 Iteration 55 RMS(Cart)= 0.00000552 RMS(Int)= 0.03819109 Iteration 56 RMS(Cart)= 0.00000548 RMS(Int)= 0.03818607 Iteration 57 RMS(Cart)= 0.00000544 RMS(Int)= 0.03818109 Iteration 58 RMS(Cart)= 0.00000540 RMS(Int)= 0.03817615 Iteration 59 RMS(Cart)= 0.00000536 RMS(Int)= 0.03817124 Iteration 60 RMS(Cart)= 0.00000533 RMS(Int)= 0.03816636 Iteration 61 RMS(Cart)= 0.00000529 RMS(Int)= 0.03816153 Iteration 62 RMS(Cart)= 0.00000525 RMS(Int)= 0.03815672 Iteration 63 RMS(Cart)= 0.00000521 RMS(Int)= 0.03815195 Iteration 64 RMS(Cart)= 0.00000517 RMS(Int)= 0.03814722 Iteration 65 RMS(Cart)= 0.00000514 RMS(Int)= 0.03814252 Iteration 66 RMS(Cart)= 0.00000510 RMS(Int)= 0.03813785 Iteration 67 RMS(Cart)= 0.00000506 RMS(Int)= 0.03813322 Iteration 68 RMS(Cart)= 0.00000503 RMS(Int)= 0.03812861 Iteration 69 RMS(Cart)= 0.00000499 RMS(Int)= 0.03812405 Iteration 70 RMS(Cart)= 0.00000495 RMS(Int)= 0.03811951 Iteration 71 RMS(Cart)= 0.00000492 RMS(Int)= 0.03811501 Iteration 72 RMS(Cart)= 0.00000488 RMS(Int)= 0.03811054 Iteration 73 RMS(Cart)= 0.00000485 RMS(Int)= 0.03810610 Iteration 74 RMS(Cart)= 0.00000481 RMS(Int)= 0.03810170 Iteration 75 RMS(Cart)= 0.00000478 RMS(Int)= 0.03809732 Iteration 76 RMS(Cart)= 0.00000475 RMS(Int)= 0.03809298 Iteration 77 RMS(Cart)= 0.00000471 RMS(Int)= 0.03808867 Iteration 78 RMS(Cart)= 0.00000468 RMS(Int)= 0.03808439 Iteration 79 RMS(Cart)= 0.00000464 RMS(Int)= 0.03808014 Iteration 80 RMS(Cart)= 0.00000461 RMS(Int)= 0.03807592 Iteration 81 RMS(Cart)= 0.00000458 RMS(Int)= 0.03807173 Iteration 82 RMS(Cart)= 0.00000455 RMS(Int)= 0.03806757 Iteration 83 RMS(Cart)= 0.00000451 RMS(Int)= 0.03806344 Iteration 84 RMS(Cart)= 0.00000448 RMS(Int)= 0.03805934 Iteration 85 RMS(Cart)= 0.00000445 RMS(Int)= 0.03805527 Iteration 86 RMS(Cart)= 0.00000442 RMS(Int)= 0.03805123 Iteration 87 RMS(Cart)= 0.00000439 RMS(Int)= 0.03804721 Iteration 88 RMS(Cart)= 0.00000435 RMS(Int)= 0.03804323 Iteration 89 RMS(Cart)= 0.00000432 RMS(Int)= 0.03803927 Iteration 90 RMS(Cart)= 0.00000429 RMS(Int)= 0.03803535 Iteration 91 RMS(Cart)= 0.00000426 RMS(Int)= 0.03803145 Iteration 92 RMS(Cart)= 0.00000423 RMS(Int)= 0.03802757 Iteration 93 RMS(Cart)= 0.00000420 RMS(Int)= 0.03802373 Iteration 94 RMS(Cart)= 0.00000417 RMS(Int)= 0.03801991 Iteration 95 RMS(Cart)= 0.00000414 RMS(Int)= 0.03801612 Iteration 96 RMS(Cart)= 0.00000411 RMS(Int)= 0.03801236 Iteration 97 RMS(Cart)= 0.00000408 RMS(Int)= 0.03800862 Iteration 98 RMS(Cart)= 0.00000405 RMS(Int)= 0.03800491 Iteration 99 RMS(Cart)= 0.00000403 RMS(Int)= 0.03800123 Iteration100 RMS(Cart)= 0.00000400 RMS(Int)= 0.03799757 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 6.99D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00490048 RMS(Int)= 0.04043464 Iteration 2 RMS(Cart)= 0.00126473 RMS(Int)= 0.03927500 Iteration 3 RMS(Cart)= 0.00118117 RMS(Int)= 0.03819217 Iteration 4 RMS(Cart)= 0.00110642 RMS(Int)= 0.03717805 Iteration 5 RMS(Cart)= 0.00103921 RMS(Int)= 0.03622568 Iteration 6 RMS(Cart)= 0.00097849 RMS(Int)= 0.03532910 Iteration 7 RMS(Cart)= 0.00092341 RMS(Int)= 0.03448310 Iteration 8 RMS(Cart)= 0.00087327 RMS(Int)= 0.03368315 Iteration 9 RMS(Cart)= 0.00082744 RMS(Int)= 0.03292528 Iteration 10 RMS(Cart)= 0.00078543 RMS(Int)= 0.03220598 Iteration 11 RMS(Cart)= 0.00074680 RMS(Int)= 0.03152213 Iteration 12 RMS(Cart)= 0.00071117 RMS(Int)= 0.03087098 Iteration 13 RMS(Cart)= 0.00067824 RMS(Int)= 0.03025005 Iteration 14 RMS(Cart)= 0.00064771 RMS(Int)= 0.02965712 Iteration 15 RMS(Cart)= 0.00061936 RMS(Int)= 0.02909021 Iteration 16 RMS(Cart)= 0.00059297 RMS(Int)= 0.02854750 Iteration 17 RMS(Cart)= 0.00056835 RMS(Int)= 0.02802737 Iteration 18 RMS(Cart)= 0.00054534 RMS(Int)= 0.02752834 Iteration 19 RMS(Cart)= 0.00052380 RMS(Int)= 0.02704906 Iteration 20 RMS(Cart)= 0.00050360 RMS(Int)= 0.02658830 Iteration 21 RMS(Cart)= 0.00048463 RMS(Int)= 0.02614493 Iteration 22 RMS(Cart)= 0.00046678 RMS(Int)= 0.02571792 Iteration 23 RMS(Cart)= 0.00044996 RMS(Int)= 0.02530633 Iteration 24 RMS(Cart)= 0.00043410 RMS(Int)= 0.02490927 Iteration 25 RMS(Cart)= 0.00041912 RMS(Int)= 0.02452594 Iteration 26 RMS(Cart)= 0.00040495 RMS(Int)= 0.02415560 New curvilinear step failed, DQL= 5.45D+00 SP=-2.90D-02. ITry= 3 IFail=1 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00428789 RMS(Int)= 0.03538177 Iteration 2 RMS(Cart)= 0.00098443 RMS(Int)= 0.03447919 Iteration 3 RMS(Cart)= 0.00092414 RMS(Int)= 0.03363199 Iteration 4 RMS(Cart)= 0.00086995 RMS(Int)= 0.03283458 Iteration 5 RMS(Cart)= 0.00082102 RMS(Int)= 0.03208212 Iteration 6 RMS(Cart)= 0.00077662 RMS(Int)= 0.03137043 Iteration 7 RMS(Cart)= 0.00073617 RMS(Int)= 0.03069589 Iteration 8 RMS(Cart)= 0.00069918 RMS(Int)= 0.03005531 Iteration 9 RMS(Cart)= 0.00066523 RMS(Int)= 0.02944589 Iteration 10 RMS(Cart)= 0.00063396 RMS(Int)= 0.02886518 Iteration 11 RMS(Cart)= 0.00060509 RMS(Int)= 0.02831096 Iteration 12 RMS(Cart)= 0.00057836 RMS(Int)= 0.02778127 Iteration 13 RMS(Cart)= 0.00055354 RMS(Int)= 0.02727436 Iteration 14 RMS(Cart)= 0.00053045 RMS(Int)= 0.02678863 Iteration 15 RMS(Cart)= 0.00050891 RMS(Int)= 0.02632265 Iteration 16 RMS(Cart)= 0.00048879 RMS(Int)= 0.02587514 Iteration 17 RMS(Cart)= 0.00046995 RMS(Int)= 0.02544491 Iteration 18 RMS(Cart)= 0.00045227 RMS(Int)= 0.02503089 Iteration 19 RMS(Cart)= 0.00043567 RMS(Int)= 0.02463209 Iteration 20 RMS(Cart)= 0.00042004 RMS(Int)= 0.02424763 Iteration 21 RMS(Cart)= 0.00040531 RMS(Int)= 0.02387666 Iteration 22 RMS(Cart)= 0.00039141 RMS(Int)= 0.02351845 Iteration 23 RMS(Cart)= 0.00037827 RMS(Int)= 0.02317227 Iteration 24 RMS(Cart)= 0.00036584 RMS(Int)= 0.02283750 Iteration 25 RMS(Cart)= 0.00035405 RMS(Int)= 0.02251352 Iteration 26 RMS(Cart)= 0.00034288 RMS(Int)= 0.02219979 Iteration 27 RMS(Cart)= 0.00033226 RMS(Int)= 0.02189578 Iteration 28 RMS(Cart)= 0.00032217 RMS(Int)= 0.02160103 Iteration 29 RMS(Cart)= 0.00031257 RMS(Int)= 0.02131507 Iteration 30 RMS(Cart)= 0.00030342 RMS(Int)= 0.02103750 Iteration 31 RMS(Cart)= 0.00029469 RMS(Int)= 0.02076793 Iteration 32 RMS(Cart)= 0.00028636 RMS(Int)= 0.02050598 Iteration 33 RMS(Cart)= 0.00027841 RMS(Int)= 0.02025132 Iteration 34 RMS(Cart)= 0.00027081 RMS(Int)= 0.02000362 Iteration 35 RMS(Cart)= 0.00026353 RMS(Int)= 0.01976259 Iteration 36 RMS(Cart)= 0.00025657 RMS(Int)= 0.01952794 Iteration 37 RMS(Cart)= 0.00024989 RMS(Int)= 0.01929940 Iteration 38 RMS(Cart)= 0.00024349 RMS(Int)= 0.01907673 Iteration 39 RMS(Cart)= 0.00023735 RMS(Int)= 0.01885968 Iteration 40 RMS(Cart)= 0.00023145 RMS(Int)= 0.01864803 Iteration 41 RMS(Cart)= 0.00022578 RMS(Int)= 0.01844157 Iteration 42 RMS(Cart)= 0.00022034 RMS(Int)= 0.01824010 Iteration 43 RMS(Cart)= 0.00021509 RMS(Int)= 0.01804343 Iteration 44 RMS(Cart)= 0.00021005 RMS(Int)= 0.01785137 Iteration 45 RMS(Cart)= 0.00020519 RMS(Int)= 0.01766377 Iteration 46 RMS(Cart)= 0.00020051 RMS(Int)= 0.01748045 Iteration 47 RMS(Cart)= 0.00019600 RMS(Int)= 0.01730126 Iteration 48 RMS(Cart)= 0.00019164 RMS(Int)= 0.01712607 Iteration 49 RMS(Cart)= 0.00018744 RMS(Int)= 0.01695471 Iteration 50 RMS(Cart)= 0.00018338 RMS(Int)= 0.01678708 Iteration 51 RMS(Cart)= 0.00017946 RMS(Int)= 0.01662303 Iteration 52 RMS(Cart)= 0.00017567 RMS(Int)= 0.01646245 Iteration 53 RMS(Cart)= 0.00017201 RMS(Int)= 0.01630522 Iteration 54 RMS(Cart)= 0.00016847 RMS(Int)= 0.01615123 Iteration 55 RMS(Cart)= 0.00016504 RMS(Int)= 0.01600039 Iteration 56 RMS(Cart)= 0.00016172 RMS(Int)= 0.01585258 Iteration 57 RMS(Cart)= 0.00015850 RMS(Int)= 0.01570771 Iteration 58 RMS(Cart)= 0.00015538 RMS(Int)= 0.01556570 Iteration 59 RMS(Cart)= 0.00015237 RMS(Int)= 0.01542645 Iteration 60 RMS(Cart)= 0.00014944 RMS(Int)= 0.01528988 Iteration 61 RMS(Cart)= 0.00014660 RMS(Int)= 0.01515590 Iteration 62 RMS(Cart)= 0.00014384 RMS(Int)= 0.01502445 Iteration 63 RMS(Cart)= 0.00014117 RMS(Int)= 0.01489545 Iteration 64 RMS(Cart)= 0.00013857 RMS(Int)= 0.01476882 Iteration 65 RMS(Cart)= 0.00013605 RMS(Int)= 0.01464451 Iteration 66 RMS(Cart)= 0.00013360 RMS(Int)= 0.01452243 Iteration 67 RMS(Cart)= 0.00013121 RMS(Int)= 0.01440253 Iteration 68 RMS(Cart)= 0.00012890 RMS(Int)= 0.01428476 Iteration 69 RMS(Cart)= 0.00012664 RMS(Int)= 0.01416904 Iteration 70 RMS(Cart)= 0.00012445 RMS(Int)= 0.01405533 Iteration 71 RMS(Cart)= 0.00012232 RMS(Int)= 0.01394356 Iteration 72 RMS(Cart)= 0.00012025 RMS(Int)= 0.01383370 Iteration 73 RMS(Cart)= 0.00011823 RMS(Int)= 0.01372568 Iteration 74 RMS(Cart)= 0.00011626 RMS(Int)= 0.01361947 Iteration 75 RMS(Cart)= 0.00011434 RMS(Int)= 0.01351501 Iteration 76 RMS(Cart)= 0.00011248 RMS(Int)= 0.01341225 Iteration 77 RMS(Cart)= 0.00011066 RMS(Int)= 0.01331116 Iteration 78 RMS(Cart)= 0.00010888 RMS(Int)= 0.01321169 Iteration 79 RMS(Cart)= 0.00010715 RMS(Int)= 0.01311381 Iteration 80 RMS(Cart)= 0.00010546 RMS(Int)= 0.01301747 Iteration 81 RMS(Cart)= 0.00010382 RMS(Int)= 0.01292263 Iteration 82 RMS(Cart)= 0.00010221 RMS(Int)= 0.01282926 Iteration 83 RMS(Cart)= 0.00010064 RMS(Int)= 0.01273733 Iteration 84 RMS(Cart)= 0.00009911 RMS(Int)= 0.01264679 Iteration 85 RMS(Cart)= 0.00009762 RMS(Int)= 0.01255763 Iteration 86 RMS(Cart)= 0.00009616 RMS(Int)= 0.01246979 Iteration 87 RMS(Cart)= 0.00009474 RMS(Int)= 0.01238326 Iteration 88 RMS(Cart)= 0.00009334 RMS(Int)= 0.01229801 Iteration 89 RMS(Cart)= 0.00009198 RMS(Int)= 0.01221399 Iteration 90 RMS(Cart)= 0.00009065 RMS(Int)= 0.01213120 Iteration 91 RMS(Cart)= 0.00008935 RMS(Int)= 0.01204959 Iteration 92 RMS(Cart)= 0.00008808 RMS(Int)= 0.01196915 Iteration 93 RMS(Cart)= 0.00008684 RMS(Int)= 0.01188984 Iteration 94 RMS(Cart)= 0.00008562 RMS(Int)= 0.01181165 Iteration 95 RMS(Cart)= 0.00008443 RMS(Int)= 0.01173454 Iteration 96 RMS(Cart)= 0.00008327 RMS(Int)= 0.01165850 Iteration 97 RMS(Cart)= 0.00008213 RMS(Int)= 0.01158349 Iteration 98 RMS(Cart)= 0.00008101 RMS(Int)= 0.01150951 Iteration 99 RMS(Cart)= 0.00007992 RMS(Int)= 0.01143653 Iteration100 RMS(Cart)= 0.00007885 RMS(Int)= 0.01136452 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01605814 RMS(Int)= 0.01881148 Iteration 2 RMS(Cart)= 0.01716157 RMS(Int)= 0.00349762 Iteration 3 RMS(Cart)= 0.00195379 RMS(Int)= 0.00150298 Iteration 4 RMS(Cart)= 0.00160058 RMS(Int)= 0.00032560 Iteration 5 RMS(Cart)= 0.00006489 RMS(Int)= 0.00023591 Iteration 6 RMS(Cart)= 0.00000177 RMS(Int)= 0.00023590 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023590 ITry= 5 IFail=0 DXMaxC= 1.88D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90828 0.00009 0.00000 -0.00798 -0.00456 2.90372 R2 2.86428 -0.00245 0.00000 -0.00992 -0.00584 2.85844 R3 2.12110 -0.00041 0.00000 0.00180 0.00108 2.12218 R4 2.12797 0.00023 0.00000 0.00294 0.00176 2.12974 R5 2.83645 0.00062 0.00000 -0.00220 -0.00133 2.83511 R6 2.11346 0.00005 0.00000 0.00108 0.00065 2.11411 R7 2.90487 -0.00050 0.00000 0.00010 0.00017 2.90504 R8 3.11510 -0.00157 0.00000 -0.01208 -0.00742 3.10768 R9 2.83889 -0.00157 0.00000 -0.01404 -0.00844 2.83046 R10 2.11437 -0.00006 0.00000 0.00411 0.00246 2.11684 R11 2.88741 0.00125 0.00000 -0.00557 -0.00348 2.88393 R12 2.21288 -0.00059 0.00000 -0.00405 -0.00243 2.21045 R13 2.10783 0.00063 0.00000 0.00721 0.00433 2.11216 R14 2.54249 0.00093 0.00000 -0.00133 -0.00083 2.54165 R15 2.06572 -0.00004 0.00000 -0.00059 -0.00035 2.06536 R16 2.06343 0.00006 0.00000 0.00198 0.00119 2.06462 R17 2.64224 0.00030 0.00000 -0.00346 -0.00210 2.64014 R18 2.85722 0.00003 0.00000 -0.00216 -0.00137 2.85584 R19 2.30536 -0.00018 0.00000 0.00017 0.00010 2.30546 R20 2.64642 0.00021 0.00000 -0.00068 -0.00035 2.64607 R21 2.84859 -0.00016 0.00000 0.00203 0.00128 2.84988 R22 2.30420 -0.00001 0.00000 -0.00011 -0.00007 2.30414 R23 2.92179 0.00117 0.00000 -0.00148 -0.00098 2.92081 R24 2.12871 0.00005 0.00000 -0.00350 -0.00210 2.12661 R25 2.11604 -0.00027 0.00000 -0.00116 -0.00069 2.11534 A1 1.98268 -0.00012 0.00000 0.01617 0.00857 1.99125 A2 1.92039 -0.00008 0.00000 -0.01095 -0.00612 1.91427 A3 1.89484 -0.00019 0.00000 -0.01223 -0.00726 1.88758 A4 1.91577 0.00039 0.00000 -0.00932 -0.00523 1.91054 A5 1.90630 -0.00003 0.00000 0.02137 0.01319 1.91949 A6 1.83808 0.00003 0.00000 -0.00645 -0.00405 1.83404 A7 1.95999 -0.00104 0.00000 -0.02304 -0.01396 1.94603 A8 1.91548 0.00009 0.00000 -0.00178 -0.00073 1.91475 A9 1.83065 0.00046 0.00000 0.01713 0.00996 1.84061 A10 1.94054 0.00064 0.00000 0.01723 0.01027 1.95081 A11 1.85588 -0.00012 0.00000 0.00491 0.00316 1.85904 A12 1.95839 -0.00007 0.00000 -0.01523 -0.00911 1.94928 A13 1.80442 -0.00044 0.00000 0.02163 0.01289 1.81731 A14 1.92114 0.00035 0.00000 0.00949 0.00617 1.92731 A15 2.03213 -0.00091 0.00000 -0.04346 -0.02661 2.00552 A16 2.00093 -0.00042 0.00000 -0.03782 -0.02283 1.97810 A17 1.84956 0.00089 0.00000 0.03241 0.01989 1.86945 A18 1.85969 0.00046 0.00000 0.01426 0.00865 1.86835 A19 1.74463 0.00185 0.00000 0.02311 0.01316 1.75779 A20 3.11134 0.00047 0.00000 0.04755 0.02862 3.13996 A21 1.83807 -0.00259 0.00000 -0.02995 -0.01759 1.82048 A22 1.41804 -0.00217 0.00000 -0.05687 -0.03312 1.38492 A23 1.48210 0.00031 0.00000 0.01794 0.01049 1.49260 A24 1.99183 -0.00002 0.00000 -0.00891 -0.00556 1.98627 A25 2.08741 0.00001 0.00000 0.00607 0.00372 2.09113 A26 2.20325 0.00003 0.00000 0.00356 0.00221 2.20546 A27 1.95887 0.00027 0.00000 0.01438 0.00841 1.96728 A28 2.11217 -0.00033 0.00000 -0.00938 -0.00555 2.10663 A29 2.21066 0.00007 0.00000 -0.00415 -0.00240 2.20826 A30 1.93467 0.00020 0.00000 0.00414 0.00223 1.93690 A31 2.02263 -0.00016 0.00000 0.00104 0.00073 2.02336 A32 2.32589 -0.00003 0.00000 -0.00515 -0.00298 2.32291 A33 1.91483 0.00023 0.00000 -0.00027 -0.00035 1.91448 A34 1.93424 -0.00027 0.00000 -0.00082 -0.00051 1.93372 A35 2.01867 0.00029 0.00000 0.00151 0.00092 2.01959 A36 2.32930 -0.00001 0.00000 -0.00044 -0.00026 2.32904 A37 2.02939 -0.00028 0.00000 -0.02263 -0.01337 2.01602 A38 1.94549 -0.00093 0.00000 -0.01882 -0.01173 1.93376 A39 1.86470 0.00053 0.00000 0.02727 0.01645 1.88115 A40 1.82190 0.00035 0.00000 0.00040 -0.00015 1.82175 A41 1.88703 -0.00007 0.00000 -0.00028 -0.00021 1.88682 A42 1.91342 0.00045 0.00000 0.01560 0.00972 1.92314 A43 1.99898 -0.00048 0.00000 -0.01860 -0.01115 1.98783 A44 1.84774 0.00079 0.00000 0.02061 0.01226 1.86000 A45 1.95294 -0.00032 0.00000 -0.02384 -0.01418 1.93876 A46 1.81634 -0.00047 0.00000 -0.00029 -0.00034 1.81599 A47 1.88826 0.00053 0.00000 0.02016 0.01198 1.90024 A48 1.95601 -0.00007 0.00000 0.00358 0.00236 1.95837 A49 3.58270 -0.00074 0.00000 -0.00684 -0.00443 3.57827 A50 1.68429 0.00017 0.00000 0.02603 0.01564 1.69994 D1 -0.56710 -0.00126 0.00000 -0.10246 -0.06145 -0.62854 D2 -2.73498 -0.00142 0.00000 -0.10704 -0.06427 -2.79925 D3 1.44108 -0.00165 0.00000 -0.09794 -0.05883 1.38225 D4 1.58854 -0.00090 0.00000 -0.11131 -0.06680 1.52175 D5 -0.57934 -0.00105 0.00000 -0.11589 -0.06962 -0.64896 D6 -2.68646 -0.00128 0.00000 -0.10679 -0.06418 -2.75064 D7 -2.69150 -0.00101 0.00000 -0.13171 -0.07881 -2.77031 D8 1.42381 -0.00117 0.00000 -0.13628 -0.08164 1.34217 D9 -0.68332 -0.00139 0.00000 -0.12718 -0.07619 -0.75951 D10 -0.47408 0.00127 0.00000 0.10784 0.06503 -0.40905 D11 1.86562 0.00178 0.00000 0.08117 0.04876 1.91438 D12 -2.63224 0.00116 0.00000 0.11761 0.07088 -2.56136 D13 -0.29253 0.00167 0.00000 0.09094 0.05461 -0.23792 D14 1.64393 0.00092 0.00000 0.11853 0.07128 1.71521 D15 -2.29955 0.00143 0.00000 0.09186 0.05501 -2.24454 D16 0.93432 -0.00003 0.00000 0.03393 0.02007 0.95439 D17 -2.24497 0.00062 0.00000 0.05327 0.03172 -2.21325 D18 3.08823 -0.00020 0.00000 0.02755 0.01645 3.10469 D19 -0.09105 0.00045 0.00000 0.04689 0.02810 -0.06295 D20 -1.05847 0.00002 0.00000 0.02228 0.01345 -1.04502 D21 2.04542 0.00067 0.00000 0.04162 0.02510 2.07053 D22 0.96502 0.00054 0.00000 0.03204 0.01929 0.98431 D23 -1.02552 0.00086 0.00000 0.02906 0.01787 -1.00765 D24 3.12207 0.00062 0.00000 0.02523 0.01542 3.13749 D25 3.04453 -0.00048 0.00000 0.01631 0.00965 3.05418 D26 1.05399 -0.00016 0.00000 0.01333 0.00822 1.06222 D27 -1.08160 -0.00040 0.00000 0.00950 0.00578 -1.07583 D28 -1.11350 0.00019 0.00000 0.03173 0.01894 -1.09456 D29 -3.10404 0.00051 0.00000 0.02875 0.01752 -3.08652 D30 1.04355 0.00027 0.00000 0.02493 0.01507 1.05862 D31 1.32409 -0.00056 0.00000 -0.07910 -0.04740 1.27668 D32 -0.36021 -0.00073 0.00000 -0.10513 -0.06305 -0.42325 D33 -1.79551 -0.00091 0.00000 -0.11291 -0.06818 -1.86370 D34 -2.81392 -0.00113 0.00000 -0.10624 -0.06365 -2.87757 D35 1.78497 -0.00130 0.00000 -0.13226 -0.07929 1.70568 D36 0.34966 -0.00148 0.00000 -0.14004 -0.08443 0.26524 D37 -0.69583 -0.00090 0.00000 -0.11133 -0.06658 -0.76241 D38 -2.38012 -0.00107 0.00000 -0.13735 -0.08223 -2.46235 D39 2.46776 -0.00125 0.00000 -0.14513 -0.08736 2.38040 D40 -1.08293 0.00038 0.00000 0.01352 0.00836 -1.07457 D41 2.00392 0.00061 0.00000 0.02906 0.01760 2.02151 D42 3.10894 0.00047 0.00000 0.00783 0.00469 3.11363 D43 -0.08740 0.00070 0.00000 0.02337 0.01393 -0.07347 D44 1.06313 -0.00046 0.00000 -0.01016 -0.00609 1.05704 D45 -2.13321 -0.00022 0.00000 0.00539 0.00314 -2.13006 D46 -1.05508 0.00052 0.00000 0.10128 0.06031 -0.99477 D47 1.03001 0.00005 0.00000 0.07042 0.04161 1.07162 D48 3.12004 0.00039 0.00000 0.09569 0.05695 -3.10620 D49 -3.04964 0.00095 0.00000 0.07601 0.04570 -3.00394 D50 -0.96455 0.00048 0.00000 0.04515 0.02700 -0.93755 D51 1.12548 0.00083 0.00000 0.07042 0.04234 1.16782 D52 1.09521 0.00072 0.00000 0.09537 0.05706 1.15227 D53 -3.10288 0.00025 0.00000 0.06451 0.03836 -3.06452 D54 -1.01285 0.00060 0.00000 0.08978 0.05370 -0.95915 D55 -0.04716 0.00048 0.00000 -0.00213 -0.00135 -0.04850 D56 -3.13026 0.00025 0.00000 -0.01859 -0.01114 -3.14140 D57 3.13507 -0.00022 0.00000 -0.02302 -0.01392 3.12116 D58 0.05197 -0.00045 0.00000 -0.03948 -0.02372 0.02826 D59 0.07509 -0.00042 0.00000 -0.04173 -0.02495 0.05014 D60 -3.06452 -0.00050 0.00000 -0.05513 -0.03294 -3.09747 D61 -2.06801 0.00042 0.00000 0.05246 0.03172 -2.03629 D62 -0.05911 0.00084 0.00000 0.06797 0.04076 -0.01835 D63 2.02388 0.00077 0.00000 0.08146 0.04905 2.07292 D64 1.07114 0.00052 0.00000 0.06903 0.04157 1.11271 D65 3.08004 0.00094 0.00000 0.08454 0.05061 3.13065 D66 -1.12016 0.00087 0.00000 0.09803 0.05889 -1.06127 D67 -0.05964 -0.00017 0.00000 -0.00412 -0.00261 -0.06225 D68 3.12297 -0.00027 0.00000 -0.00920 -0.00569 3.11727 D69 2.17159 -0.00043 0.00000 0.00779 0.00440 2.17599 D70 0.02080 0.00067 0.00000 0.04586 0.02762 0.04842 D71 -2.01550 0.00002 0.00000 0.02793 0.01665 -1.99884 D72 -1.02094 -0.00030 0.00000 0.01415 0.00826 -1.01268 D73 3.11146 0.00081 0.00000 0.05222 0.03148 -3.14024 D74 1.07516 0.00015 0.00000 0.03429 0.02051 1.09568 D75 -0.06901 -0.00060 0.00000 -0.03835 -0.02318 -0.09219 D76 -2.18226 -0.00020 0.00000 -0.02659 -0.01600 -2.19827 D77 2.06463 -0.00052 0.00000 -0.05200 -0.03116 2.03348 D78 2.13529 -0.00128 0.00000 -0.07744 -0.04660 2.08869 D79 0.02204 -0.00087 0.00000 -0.06569 -0.03943 -0.01739 D80 -2.01425 -0.00120 0.00000 -0.09109 -0.05458 -2.06883 D81 -2.12998 -0.00098 0.00000 -0.07046 -0.04246 -2.17244 D82 2.03995 -0.00057 0.00000 -0.05870 -0.03529 2.00467 D83 0.00366 -0.00090 0.00000 -0.08410 -0.05044 -0.04678 Item Value Threshold Converged? Maximum Force 0.002590 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.187606 0.001800 NO RMS Displacement 0.036823 0.001200 NO Predicted change in Energy=-2.729203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074388 0.610430 1.211789 2 6 0 1.444791 1.270852 -0.125274 3 6 0 1.449360 -1.252461 -0.306890 4 6 0 1.417978 -0.860579 1.289942 5 1 0 1.575365 1.157084 2.055201 6 1 0 -0.029950 0.757489 1.381964 7 1 0 2.539988 -0.676153 1.564394 8 1 0 1.673188 -1.947159 1.348887 9 6 0 2.720791 0.710235 -0.680581 10 6 0 2.713939 -0.628333 -0.811619 11 1 0 1.420721 -2.364680 -0.437126 12 1 0 1.501079 2.380566 0.004896 13 1 0 3.534938 1.384386 -0.958450 14 1 0 3.528826 -1.248596 -1.192268 15 6 0 -1.057984 1.250862 -0.639904 16 8 0 -1.846388 0.115884 -0.434629 17 6 0 -1.083127 -1.036028 -0.660928 18 6 0 0.303105 -0.675592 -1.132923 19 6 0 0.328918 0.869539 -1.103543 20 1 0 0.420277 -1.045950 -2.189108 21 1 0 0.505305 1.309075 -2.117807 22 8 0 -1.599940 2.322712 -0.425871 23 8 0 -1.660090 -2.095803 -0.485786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536585 0.000000 3 C 2.432562 2.529845 0.000000 4 C 1.512623 2.558623 1.644515 0.000000 5 H 1.123010 2.187342 3.376575 2.163644 0.000000 6 H 1.127008 2.170292 3.013384 2.173270 1.786046 7 H 1.981819 2.800939 2.241273 1.169719 2.128884 8 H 2.630327 3.546958 1.809503 1.117705 3.185086 9 C 2.510313 1.500278 2.368197 2.836854 2.999363 10 C 2.883894 2.385101 1.497814 2.479922 3.564087 11 H 3.419086 3.648961 1.120183 2.290217 4.317224 12 H 2.184499 1.118740 3.646749 3.487588 2.388760 13 H 3.370942 2.252951 3.424490 3.817939 3.601900 14 H 3.906371 3.439374 2.260107 3.281403 4.488803 15 C 2.895847 2.555215 3.558694 3.783236 3.769206 16 O 3.389130 3.501644 3.570804 3.818863 4.357952 17 C 3.297388 3.463955 2.566258 3.176823 4.388015 18 C 2.783237 2.471325 1.526109 2.673469 3.891205 19 C 2.446146 1.537281 2.528425 3.147719 3.407928 20 H 3.838954 3.267509 2.155088 3.624026 4.919527 21 H 3.449373 2.203243 3.275993 4.141633 4.310699 22 O 3.572936 3.235298 4.700452 4.710115 4.194874 23 O 4.205097 4.593977 3.226750 3.762113 5.244622 6 7 8 9 10 6 H 0.000000 7 H 2.948421 0.000000 8 H 3.196387 1.553461 0.000000 9 C 3.438444 2.644745 3.503992 0.000000 10 C 3.776404 2.382852 2.736833 1.344984 0.000000 11 H 3.893773 2.847799 1.851460 3.347320 2.197170 12 H 2.621973 3.585372 4.534880 2.178895 3.345325 13 H 4.310332 3.405949 4.459721 1.092944 2.178678 14 H 4.828656 2.984070 3.223174 2.179853 1.092548 15 C 2.321254 4.638719 4.652088 3.817469 4.217613 16 O 2.647851 4.885049 4.452470 4.612252 4.636007 17 C 2.915354 4.267145 3.530834 4.185644 3.821863 18 C 2.913640 3.504163 3.106990 2.823178 2.432610 19 C 2.513779 3.794190 3.969290 2.434201 2.831460 20 H 4.025873 4.326512 3.859971 3.263772 2.707909 21 H 3.583174 4.651845 4.897446 2.707878 3.215235 22 O 2.860605 5.485740 5.665239 4.618839 5.240899 23 O 3.779831 4.884598 3.807737 5.206142 4.625124 11 12 13 14 15 11 H 0.000000 12 H 4.766466 0.000000 13 H 4.335572 2.461096 0.000000 14 H 2.501997 4.326173 2.643350 0.000000 15 C 4.388307 2.870680 4.605891 5.252734 0.000000 16 O 4.102098 4.065403 5.553571 5.597209 1.397102 17 C 2.843354 4.335269 5.222399 4.647324 2.287125 18 C 2.141545 3.474173 3.836495 3.276756 2.409742 19 C 3.477976 2.210385 3.250336 3.838461 1.511246 20 H 2.410265 4.209846 4.137895 3.270755 3.140165 21 H 4.142360 2.577892 3.244758 4.066937 2.152083 22 O 5.576393 3.131330 5.247005 6.296494 1.219995 23 O 3.092905 5.501967 6.270841 5.304878 3.403888 16 17 18 19 20 16 O 0.000000 17 C 1.400242 0.000000 18 C 2.394654 1.508089 0.000000 19 C 2.397373 2.412668 1.545626 0.000000 20 H 3.092867 2.143748 1.125354 2.203610 0.000000 21 H 3.128458 3.185141 2.224811 1.119391 2.357638 22 O 2.220564 3.406388 3.620957 2.508275 4.305597 23 O 2.220109 1.219297 2.507971 3.623677 2.886420 21 22 23 21 H 0.000000 22 O 2.884816 0.000000 23 O 4.352657 4.419331 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848394 -0.660499 1.422503 2 6 0 -0.989421 -1.337135 0.050144 3 6 0 -1.231992 1.174794 -0.127306 4 6 0 -1.348158 0.766646 1.461515 5 1 0 -1.386049 -1.266689 2.200071 6 1 0 0.237558 -0.696529 1.721763 7 1 0 -2.469684 0.465149 1.601226 8 1 0 -1.718853 1.820666 1.491372 9 6 0 -2.242235 -0.902037 -0.651271 10 6 0 -2.357679 0.431904 -0.778760 11 1 0 -1.302743 2.285795 -0.251733 12 1 0 -0.946231 -2.448462 0.171242 13 1 0 -2.944495 -1.651840 -1.024302 14 1 0 -3.181660 0.970969 -1.252177 15 6 0 1.541055 -1.055246 -0.165148 16 8 0 2.179040 0.151298 0.133383 17 6 0 1.333285 1.222374 -0.179943 18 6 0 0.056487 0.728941 -0.812906 19 6 0 0.186368 -0.811031 -0.788885 20 1 0 0.026662 1.099642 -1.875033 21 1 0 0.176382 -1.252533 -1.817482 22 8 0 2.161426 -2.069073 0.109959 23 8 0 1.773686 2.332971 0.063582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3003169 0.8837099 0.6670126 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 474.4411156042 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.010528 -0.002897 -0.002451 Ang= 1.28 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) = -0.374911401691E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035407524 -0.006631342 0.043399001 2 6 -0.001736401 0.000596734 -0.000085802 3 6 0.002367779 -0.000925210 -0.002448778 4 6 0.085170710 0.016045123 -0.098878758 5 1 0.002049055 -0.000842459 -0.001082798 6 1 0.000354270 0.000684391 0.001288197 7 1 -0.000958832 -0.001202582 0.000551345 8 1 -0.052187372 -0.009116056 0.059076497 9 6 0.000167537 0.001408325 -0.001113973 10 6 0.000486723 0.000868173 0.000290054 11 1 0.001647488 -0.000160896 -0.000652314 12 1 -0.001556939 0.000001793 -0.000162163 13 1 0.000284620 -0.000065705 0.000847254 14 1 -0.000100525 0.000020829 -0.000199717 15 6 0.000053999 0.000973411 -0.000166571 16 8 -0.000392679 -0.000401573 0.000953563 17 6 -0.000250661 0.000066604 0.000544416 18 6 -0.000712682 -0.001123473 -0.001054008 19 6 0.001305120 0.000067473 -0.000856781 20 1 -0.001135727 -0.000325395 0.000055087 21 1 0.000866903 0.000088553 0.000223452 22 8 -0.000421869 -0.000001738 -0.000795707 23 8 0.000107007 -0.000024979 0.000268505 ------------------------------------------------------------------- Cartesian Forces: Max 0.098878758 RMS 0.019713503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003468588 RMS 0.000608851 Search for a saddle point. Step number 67 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 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.02806 0.00382 0.00970 0.01245 0.01460 Eigenvalues --- 0.01625 0.01903 0.02275 0.02774 0.03056 Eigenvalues --- 0.03267 0.03687 0.03883 0.04128 0.04274 Eigenvalues --- 0.04604 0.04750 0.05047 0.05171 0.05231 Eigenvalues --- 0.05597 0.05994 0.06542 0.07499 0.07684 Eigenvalues --- 0.08433 0.09136 0.09913 0.10476 0.10616 Eigenvalues --- 0.11828 0.12949 0.13610 0.14826 0.17298 Eigenvalues --- 0.17778 0.18918 0.23269 0.25710 0.27607 Eigenvalues --- 0.29489 0.31267 0.32246 0.32544 0.33242 Eigenvalues --- 0.35304 0.36428 0.37874 0.37901 0.38220 Eigenvalues --- 0.39206 0.39798 0.40211 0.40613 0.41751 Eigenvalues --- 0.42012 0.43105 0.44116 0.48668 0.61726 Eigenvalues --- 0.77876 1.34251 1.35468 Eigenvectors required to have negative eigenvalues: D11 D15 D13 A20 D39 1 0.49505 0.40996 0.40590 -0.33951 0.21328 D36 A23 A22 D33 A50 1 0.20919 -0.20821 0.20502 0.19937 -0.09656 RFO step: Lambda0=6.427905327D-05 Lambda=-3.77087728D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05755845 RMS(Int)= 0.00771418 Iteration 2 RMS(Cart)= 0.00247699 RMS(Int)= 0.00082583 Iteration 3 RMS(Cart)= 0.00010848 RMS(Int)= 0.00082155 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00082155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90372 0.00068 0.00000 -0.01068 -0.01024 2.89349 R2 2.85844 -0.00025 0.00000 0.00975 0.01015 2.86859 R3 2.12218 -0.00031 0.00000 0.00051 0.00051 2.12269 R4 2.12974 -0.00006 0.00000 -0.00038 -0.00038 2.12936 R5 2.83511 0.00047 0.00000 -0.00964 -0.00990 2.82522 R6 2.11411 -0.00010 0.00000 0.00148 0.00148 2.11559 R7 2.90504 -0.00018 0.00000 0.00162 0.00238 2.90742 R8 3.10768 0.00347 0.00000 0.00485 0.00453 3.11222 R9 2.83046 0.00082 0.00000 -0.00133 -0.00154 2.82891 R10 2.11684 0.00019 0.00000 0.00310 0.00310 2.11994 R11 2.88393 0.00111 0.00000 -0.00368 -0.00422 2.87971 R12 2.21045 -0.00098 0.00000 -0.00471 -0.00471 2.20574 R13 2.11216 0.00006 0.00000 -0.00130 -0.00130 2.11085 R14 2.54165 0.00077 0.00000 -0.00404 -0.00464 2.53701 R15 2.06536 -0.00004 0.00000 -0.00063 -0.00063 2.06474 R16 2.06462 -0.00002 0.00000 0.00118 0.00118 2.06580 R17 2.64014 0.00076 0.00000 0.00259 0.00269 2.64283 R18 2.85584 0.00061 0.00000 0.00235 0.00223 2.85808 R19 2.30546 0.00005 0.00000 -0.00010 -0.00010 2.30536 R20 2.64607 0.00029 0.00000 -0.00103 -0.00084 2.64524 R21 2.84988 0.00050 0.00000 0.00496 0.00500 2.85487 R22 2.30414 0.00001 0.00000 -0.00004 -0.00004 2.30410 R23 2.92081 0.00083 0.00000 -0.00108 -0.00100 2.91981 R24 2.12661 -0.00006 0.00000 -0.00212 -0.00212 2.12449 R25 2.11534 -0.00003 0.00000 0.00020 0.00020 2.11554 A1 1.99125 0.00145 0.00000 0.03009 0.02633 2.01759 A2 1.91427 -0.00065 0.00000 -0.01217 -0.01055 1.90372 A3 1.88758 -0.00021 0.00000 -0.01556 -0.01493 1.87265 A4 1.91054 -0.00036 0.00000 -0.02438 -0.02265 1.88790 A5 1.91949 -0.00077 0.00000 0.00157 0.00235 1.92184 A6 1.83404 0.00047 0.00000 0.01987 0.01935 1.85339 A7 1.94603 -0.00055 0.00000 -0.02489 -0.02541 1.92062 A8 1.91475 -0.00002 0.00000 -0.00004 0.00116 1.91591 A9 1.84061 0.00061 0.00000 0.01751 0.01621 1.85683 A10 1.95081 0.00018 0.00000 0.01041 0.00997 1.96078 A11 1.85904 0.00000 0.00000 0.01620 0.01712 1.87617 A12 1.94928 -0.00022 0.00000 -0.01916 -0.01890 1.93038 A13 1.81731 0.00040 0.00000 0.03192 0.03223 1.84954 A14 1.92731 0.00011 0.00000 0.01680 0.01798 1.94529 A15 2.00552 -0.00054 0.00000 -0.05336 -0.05563 1.94989 A16 1.97810 -0.00001 0.00000 -0.03039 -0.03117 1.94693 A17 1.86945 -0.00008 0.00000 0.03100 0.03230 1.90175 A18 1.86835 0.00010 0.00000 0.00211 0.00286 1.87121 A19 1.75779 -0.00080 0.00000 0.00359 -0.00007 1.75773 A20 3.13996 0.00004 0.00000 -0.02953 -0.02788 3.11208 A21 1.82048 0.00096 0.00000 -0.01240 -0.01058 1.80989 A22 1.38492 0.00077 0.00000 0.01658 0.01883 1.40375 A23 1.49260 0.00017 0.00000 -0.01915 -0.01907 1.47353 A24 1.98627 0.00019 0.00000 -0.01187 -0.01262 1.97364 A25 2.09113 -0.00013 0.00000 0.00773 0.00793 2.09906 A26 2.20546 -0.00005 0.00000 0.00483 0.00502 2.21048 A27 1.96728 -0.00012 0.00000 0.01685 0.01614 1.98342 A28 2.10663 0.00005 0.00000 -0.01013 -0.00978 2.09685 A29 2.20826 0.00008 0.00000 -0.00673 -0.00640 2.20186 A30 1.93690 -0.00002 0.00000 0.00075 0.00029 1.93719 A31 2.02336 -0.00017 0.00000 -0.00254 -0.00231 2.02105 A32 2.32291 0.00019 0.00000 0.00177 0.00199 2.32490 A33 1.91448 0.00004 0.00000 -0.00010 -0.00036 1.91412 A34 1.93372 0.00005 0.00000 0.00037 0.00019 1.93391 A35 2.01959 0.00000 0.00000 0.00068 0.00080 2.02038 A36 2.32904 -0.00005 0.00000 -0.00100 -0.00092 2.32812 A37 2.01602 -0.00030 0.00000 -0.00962 -0.00886 2.00716 A38 1.93376 0.00001 0.00000 -0.00954 -0.01101 1.92275 A39 1.88115 0.00019 0.00000 0.01721 0.01757 1.89871 A40 1.82175 0.00004 0.00000 -0.00066 -0.00097 1.82077 A41 1.88682 0.00002 0.00000 -0.00323 -0.00350 1.88332 A42 1.92314 0.00004 0.00000 0.00579 0.00664 1.92978 A43 1.98783 -0.00005 0.00000 -0.00951 -0.00911 1.97872 A44 1.86000 0.00009 0.00000 0.00989 0.00926 1.86926 A45 1.93876 -0.00001 0.00000 -0.00765 -0.00739 1.93137 A46 1.81599 -0.00011 0.00000 0.00030 -0.00014 1.81586 A47 1.90024 0.00006 0.00000 0.00616 0.00595 1.90618 A48 1.95837 0.00001 0.00000 0.00138 0.00194 1.96030 A49 3.57827 0.00016 0.00000 -0.00882 -0.01065 3.56762 A50 1.69994 -0.00016 0.00000 -0.00917 -0.00835 1.69159 D1 -0.62854 -0.00106 0.00000 -0.12327 -0.12409 -0.75263 D2 -2.79925 -0.00089 0.00000 -0.11910 -0.12001 -2.91925 D3 1.38225 -0.00097 0.00000 -0.10645 -0.10752 1.27473 D4 1.52175 -0.00099 0.00000 -0.14292 -0.14320 1.37854 D5 -0.64896 -0.00082 0.00000 -0.13874 -0.13912 -0.78808 D6 -2.75064 -0.00091 0.00000 -0.12609 -0.12663 -2.87727 D7 -2.77031 -0.00089 0.00000 -0.13411 -0.13374 -2.90405 D8 1.34217 -0.00072 0.00000 -0.12994 -0.12966 1.21251 D9 -0.75951 -0.00081 0.00000 -0.11729 -0.11717 -0.87668 D10 -0.40905 0.00161 0.00000 0.13513 0.13633 -0.27273 D11 1.91438 0.00000 0.00000 0.12017 0.12063 2.03501 D12 -2.56136 0.00170 0.00000 0.14819 0.14904 -2.41232 D13 -0.23792 0.00010 0.00000 0.13324 0.13334 -0.10458 D14 1.71521 0.00177 0.00000 0.13722 0.13736 1.85257 D15 -2.24454 0.00017 0.00000 0.12226 0.12166 -2.12288 D16 0.95439 0.00018 0.00000 0.03382 0.03215 0.98654 D17 -2.21325 0.00054 0.00000 0.06073 0.05964 -2.15361 D18 3.10469 -0.00012 0.00000 0.02309 0.02226 3.12694 D19 -0.06295 0.00024 0.00000 0.05000 0.04974 -0.01321 D20 -1.04502 -0.00027 0.00000 0.01640 0.01638 -1.02864 D21 2.07053 0.00009 0.00000 0.04331 0.04386 2.11439 D22 0.98431 0.00037 0.00000 0.02823 0.02855 1.01286 D23 -1.00765 0.00047 0.00000 0.02674 0.02783 -0.97982 D24 3.13749 0.00040 0.00000 0.02324 0.02392 -3.12177 D25 3.05418 0.00004 0.00000 0.01596 0.01569 3.06987 D26 1.06222 0.00014 0.00000 0.01447 0.01497 1.07719 D27 -1.07583 0.00008 0.00000 0.01097 0.01106 -1.06476 D28 -1.09456 0.00014 0.00000 0.02792 0.02766 -1.06691 D29 -3.08652 0.00024 0.00000 0.02643 0.02694 -3.05959 D30 1.05862 0.00017 0.00000 0.02292 0.02303 1.08165 D31 1.27668 -0.00125 0.00000 -0.10307 -0.10249 1.17419 D32 -0.42325 -0.00109 0.00000 -0.09390 -0.09415 -0.51740 D33 -1.86370 -0.00128 0.00000 -0.08113 -0.08154 -1.94524 D34 -2.87757 -0.00097 0.00000 -0.11135 -0.11024 -2.98781 D35 1.70568 -0.00081 0.00000 -0.10218 -0.10190 1.60378 D36 0.26524 -0.00099 0.00000 -0.08941 -0.08929 0.17594 D37 -0.76241 -0.00113 0.00000 -0.13391 -0.13237 -0.89478 D38 -2.46235 -0.00098 0.00000 -0.12474 -0.12403 -2.58637 D39 2.38040 -0.00116 0.00000 -0.11197 -0.11142 2.26897 D40 -1.07457 0.00003 0.00000 0.00774 0.00908 -1.06549 D41 2.02151 0.00023 0.00000 0.00725 0.00800 2.02952 D42 3.11363 -0.00035 0.00000 -0.01681 -0.01606 3.09757 D43 -0.07347 -0.00015 0.00000 -0.01731 -0.01713 -0.09060 D44 1.05704 -0.00042 0.00000 -0.02207 -0.02194 1.03510 D45 -2.13006 -0.00022 0.00000 -0.02256 -0.02301 -2.15308 D46 -0.99477 0.00054 0.00000 0.09605 0.09491 -0.89987 D47 1.07162 0.00039 0.00000 0.08142 0.07961 1.15123 D48 -3.10620 0.00056 0.00000 0.09367 0.09220 -3.01400 D49 -3.00394 0.00039 0.00000 0.06600 0.06647 -2.93747 D50 -0.93755 0.00024 0.00000 0.05137 0.05118 -0.88638 D51 1.16782 0.00042 0.00000 0.06362 0.06376 1.23158 D52 1.15227 0.00039 0.00000 0.08367 0.08390 1.23617 D53 -3.06452 0.00025 0.00000 0.06904 0.06861 -2.99592 D54 -0.95915 0.00042 0.00000 0.08129 0.08120 -0.87796 D55 -0.04850 0.00015 0.00000 0.00112 0.00103 -0.04747 D56 -3.14140 -0.00006 0.00000 0.00170 0.00223 -3.13917 D57 3.12116 -0.00023 0.00000 -0.02790 -0.02858 3.09257 D58 0.02826 -0.00044 0.00000 -0.02732 -0.02738 0.00087 D59 0.05014 -0.00038 0.00000 -0.04197 -0.04165 0.00849 D60 -3.09747 -0.00030 0.00000 -0.04468 -0.04421 3.14151 D61 -2.03629 0.00050 0.00000 0.04765 0.04840 -1.98789 D62 -0.01835 0.00052 0.00000 0.05502 0.05494 0.03659 D63 2.07292 0.00051 0.00000 0.05977 0.06002 2.13294 D64 1.11271 0.00041 0.00000 0.05101 0.05158 1.16429 D65 3.13065 0.00043 0.00000 0.05838 0.05812 -3.09442 D66 -1.06127 0.00041 0.00000 0.06312 0.06320 -0.99807 D67 -0.06225 0.00006 0.00000 0.00996 0.00958 -0.05267 D68 3.11727 0.00007 0.00000 0.00882 0.00824 3.12552 D69 2.17599 0.00012 0.00000 0.00605 0.00493 2.18092 D70 0.04842 0.00026 0.00000 0.02430 0.02461 0.07303 D71 -1.99884 0.00019 0.00000 0.01947 0.01908 -1.97976 D72 -1.01268 0.00011 0.00000 0.00752 0.00665 -1.00603 D73 -3.14024 0.00025 0.00000 0.02578 0.02633 -3.11392 D74 1.09568 0.00018 0.00000 0.02095 0.02080 1.11648 D75 -0.09219 -0.00018 0.00000 -0.03408 -0.03432 -0.12651 D76 -2.19827 -0.00011 0.00000 -0.02798 -0.02816 -2.22642 D77 2.03348 -0.00013 0.00000 -0.03615 -0.03611 1.99736 D78 2.08869 -0.00051 0.00000 -0.05172 -0.05188 2.03681 D79 -0.01739 -0.00045 0.00000 -0.04562 -0.04572 -0.06311 D80 -2.06883 -0.00046 0.00000 -0.05379 -0.05368 -2.12251 D81 -2.17244 -0.00045 0.00000 -0.05315 -0.05340 -2.22584 D82 2.00467 -0.00038 0.00000 -0.04704 -0.04723 1.95743 D83 -0.04678 -0.00040 0.00000 -0.05521 -0.05519 -0.10197 Item Value Threshold Converged? Maximum Force 0.003469 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.262460 0.001800 NO RMS Displacement 0.058021 0.001200 NO Predicted change in Energy=-2.764585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100801 0.612476 1.197477 2 6 0 1.434590 1.278744 -0.140113 3 6 0 1.470275 -1.242808 -0.341111 4 6 0 1.337378 -0.885619 1.261099 5 1 0 1.705785 1.097436 2.010230 6 1 0 0.022406 0.844577 1.427453 7 1 0 2.445084 -0.779726 1.613512 8 1 0 1.534300 -1.982907 1.331144 9 6 0 2.728876 0.748271 -0.667911 10 6 0 2.733235 -0.587141 -0.805908 11 1 0 1.493545 -2.350997 -0.513937 12 1 0 1.449636 2.391236 -0.015761 13 1 0 3.550919 1.430392 -0.897594 14 1 0 3.565438 -1.195186 -1.170254 15 6 0 -1.060641 1.245106 -0.663012 16 8 0 -1.829594 0.110944 -0.383250 17 6 0 -1.067417 -1.041812 -0.606129 18 6 0 0.299519 -0.685999 -1.142041 19 6 0 0.327528 0.858720 -1.122506 20 1 0 0.367687 -1.068962 -2.196836 21 1 0 0.514098 1.293379 -2.137163 22 8 0 -1.619750 2.317812 -0.505034 23 8 0 -1.628216 -2.100154 -0.377989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531168 0.000000 3 C 2.438410 2.529801 0.000000 4 C 1.517994 2.580177 1.646914 0.000000 5 H 1.123281 2.174946 3.325810 2.151611 0.000000 6 H 1.126808 2.154072 3.095371 2.179542 1.799259 7 H 1.979496 2.886797 2.232767 1.167228 2.056134 8 H 2.634730 3.579512 1.829832 1.117016 3.158969 9 C 2.479665 1.495040 2.378080 2.885644 2.888091 10 C 2.849118 2.368815 1.496997 2.511977 3.438617 11 H 3.444612 3.649416 1.121826 2.307049 4.278803 12 H 2.181197 1.119522 3.648637 3.518630 2.417472 13 H 3.325866 2.252914 3.432892 3.863112 3.459887 14 H 3.866293 3.423745 2.253764 3.312335 4.339343 15 C 2.921211 2.549654 3.563548 3.740680 3.849824 16 O 3.367113 3.475309 3.567010 3.704961 4.381874 17 C 3.269684 3.444153 2.559398 3.048603 4.371770 18 C 2.793105 2.480416 1.523875 2.625278 3.885233 19 C 2.457826 1.538539 2.516519 3.121553 3.430832 20 H 3.858244 3.298502 2.165557 3.596002 4.917641 21 H 3.453647 2.199030 3.251510 4.119953 4.319651 22 O 3.634297 3.246818 4.717323 4.703807 4.344543 23 O 4.157882 4.566652 3.215129 3.599507 5.200359 6 7 8 9 10 6 H 0.000000 7 H 2.922729 0.000000 8 H 3.207766 1.535221 0.000000 9 C 3.424150 2.760472 3.589229 0.000000 10 C 3.792929 2.444118 2.820036 1.342530 0.000000 11 H 4.018076 2.810758 1.881881 3.339942 2.175607 12 H 2.551863 3.701412 4.577604 2.181992 3.338067 13 H 4.266079 3.523230 4.548037 1.092611 2.178865 14 H 4.843737 3.029382 3.317080 2.174674 1.093173 15 C 2.388191 4.644633 4.596787 3.821951 4.215571 16 O 2.691982 4.801377 4.317308 4.611601 4.635231 17 C 2.980207 4.163311 3.377517 4.197625 3.832961 18 C 3.003623 3.493609 3.053408 2.860718 2.458807 19 C 2.568188 3.828099 3.943545 2.446493 2.824566 20 H 4.112945 4.349481 3.826607 3.348904 2.786153 21 H 3.626248 4.700430 4.878937 2.713132 3.198932 22 O 2.932849 5.532256 5.640547 4.626070 5.241922 23 O 3.828264 4.722433 3.596719 5.213619 4.636224 11 12 13 14 15 11 H 0.000000 12 H 4.768530 0.000000 13 H 4.321907 2.473104 0.000000 14 H 2.461583 4.321099 2.639737 0.000000 15 C 4.413393 2.834438 4.621238 5.254800 0.000000 16 O 4.137811 4.011001 5.563759 5.606400 1.398527 17 C 2.877671 4.297663 5.246501 4.669594 2.287635 18 C 2.142995 3.472845 3.887219 3.305495 2.410118 19 C 3.468751 2.198321 3.281409 3.834693 1.512429 20 H 2.396521 4.230919 4.250619 3.360865 3.122122 21 H 4.107998 2.565321 3.282923 4.054447 2.157604 22 O 5.611635 3.109004 5.260934 6.298399 1.219942 23 O 3.134772 5.456827 6.289529 5.331106 3.405017 16 17 18 19 20 16 O 0.000000 17 C 1.399798 0.000000 18 C 2.396665 1.510734 0.000000 19 C 2.399759 2.413408 1.545097 0.000000 20 H 3.083717 2.142570 1.124233 2.207206 0.000000 21 H 3.157096 3.209107 2.225814 1.119494 2.367626 22 O 2.220164 3.406224 3.621083 2.510400 4.275784 23 O 2.220256 1.219275 2.509934 3.624110 2.890534 21 22 23 21 H 0.000000 22 O 2.875172 0.000000 23 O 4.381811 4.419800 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858419 -0.597787 1.439912 2 6 0 -0.978393 -1.336316 0.104002 3 6 0 -1.244061 1.160448 -0.204998 4 6 0 -1.248958 0.868912 1.415899 5 1 0 -1.495677 -1.117444 2.205169 6 1 0 0.206809 -0.709455 1.789935 7 1 0 -2.371945 0.659619 1.655726 8 1 0 -1.560912 1.941479 1.419158 9 6 0 -2.255008 -0.959689 -0.576844 10 6 0 -2.377935 0.363125 -0.770334 11 1 0 -1.359250 2.254333 -0.425546 12 1 0 -0.895468 -2.439961 0.272589 13 1 0 -2.975339 -1.730247 -0.861733 14 1 0 -3.222769 0.869903 -1.244107 15 6 0 1.542640 -1.060138 -0.158407 16 8 0 2.159909 0.155845 0.151820 17 6 0 1.314726 1.215790 -0.196918 18 6 0 0.055675 0.703555 -0.856253 19 6 0 0.180218 -0.834373 -0.775075 20 1 0 0.063244 1.044433 -1.927535 21 1 0 0.148053 -1.317347 -1.784514 22 8 0 2.185921 -2.063595 0.101438 23 8 0 1.739212 2.333192 0.043611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2997130 0.8903254 0.6688442 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 474.6218440320 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.015950 -0.003687 -0.001166 Ang= 1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.398148694590E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040720143 -0.005907000 0.043610327 2 6 -0.004285813 0.002265481 -0.001039019 3 6 0.000744546 -0.002676728 0.000452682 4 6 0.097657958 0.014127404 -0.096553238 5 1 0.000028976 0.000569565 -0.000575508 6 1 0.000288889 0.000390855 0.001796448 7 1 0.001036473 -0.000825963 0.000273778 8 1 -0.058087127 -0.007550747 0.052360756 9 6 0.000760424 0.001583301 -0.001897009 10 6 -0.000278739 -0.002719586 0.000645070 11 1 0.000836835 0.000366336 0.001874591 12 1 -0.000458186 -0.000031290 0.000448688 13 1 -0.000006571 0.000084535 -0.000131292 14 1 -0.000035071 -0.000207695 -0.000090894 15 6 0.000110474 -0.000753935 0.000714717 16 8 0.000495737 0.000563916 -0.000248032 17 6 0.000612636 0.000328213 0.000231616 18 6 0.000272171 0.000306014 -0.001497087 19 6 0.000744245 0.000411405 -0.000326747 20 1 -0.000276811 -0.000058203 -0.000005879 21 1 0.000355683 -0.000151485 0.000253611 22 8 0.000205500 -0.000042281 -0.000394888 23 8 -0.000002085 -0.000072115 0.000097308 ------------------------------------------------------------------- Cartesian Forces: Max 0.097657958 RMS 0.020462308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003711347 RMS 0.000785889 Search for a saddle point. Step number 68 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 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.02830 0.00280 0.00970 0.01244 0.01466 Eigenvalues --- 0.01623 0.01906 0.02279 0.02777 0.03082 Eigenvalues --- 0.03277 0.03694 0.03882 0.04161 0.04290 Eigenvalues --- 0.04651 0.04781 0.05040 0.05177 0.05246 Eigenvalues --- 0.05597 0.05987 0.06504 0.07497 0.07693 Eigenvalues --- 0.08435 0.09128 0.09882 0.10493 0.10617 Eigenvalues --- 0.11815 0.12897 0.13597 0.14801 0.17292 Eigenvalues --- 0.17697 0.18888 0.23258 0.25701 0.27687 Eigenvalues --- 0.29475 0.31294 0.32254 0.32568 0.33250 Eigenvalues --- 0.35260 0.36396 0.37876 0.37897 0.38214 Eigenvalues --- 0.39178 0.39803 0.40215 0.40611 0.41752 Eigenvalues --- 0.42007 0.43108 0.44119 0.48671 0.61726 Eigenvalues --- 0.77889 1.34253 1.35468 Eigenvectors required to have negative eigenvalues: D11 D15 D13 A20 D39 1 0.49311 0.40573 0.40216 -0.33734 0.21480 A22 D36 A23 D33 A50 1 0.21036 0.20875 -0.20306 0.19777 -0.09318 RFO step: Lambda0=3.401528470D-05 Lambda=-2.67042484D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00472997 RMS(Int)= 0.04176094 Iteration 2 RMS(Cart)= 0.00236167 RMS(Int)= 0.03938175 Iteration 3 RMS(Cart)= 0.00207517 RMS(Int)= 0.03729470 Iteration 4 RMS(Cart)= 0.00071084 RMS(Int)= 0.03659375 New curvilinear step failed, DQL= 5.45D+00 SP=-1.13D-01. ITry= 1 IFail=1 DXMaxC= 6.05D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00425700 RMS(Int)= 0.03761053 Iteration 2 RMS(Cart)= 0.00190612 RMS(Int)= 0.03570112 Iteration 3 RMS(Cart)= 0.00170020 RMS(Int)= 0.03400062 Iteration 4 RMS(Cart)= 0.00152846 RMS(Int)= 0.03247380 Iteration 5 RMS(Cart)= 0.00138331 RMS(Int)= 0.03109330 Iteration 6 RMS(Cart)= 0.00047017 RMS(Int)= 0.03063106 Iteration 7 RMS(Cart)= 0.00045499 RMS(Int)= 0.03018379 New curvilinear step failed, DQL= 5.45D+00 SP=-1.24D-01. ITry= 2 IFail=1 DXMaxC= 7.16D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00378401 RMS(Int)= 0.03345327 Iteration 2 RMS(Cart)= 0.00150261 RMS(Int)= 0.03195477 Iteration 3 RMS(Cart)= 0.00135925 RMS(Int)= 0.03060099 Iteration 4 RMS(Cart)= 0.00123705 RMS(Int)= 0.02937027 Iteration 5 RMS(Cart)= 0.00113183 RMS(Int)= 0.02824533 Iteration 6 RMS(Cart)= 0.00104039 RMS(Int)= 0.02721212 Iteration 7 RMS(Cart)= 0.00096031 RMS(Int)= 0.02625912 Iteration 8 RMS(Cart)= 0.00088970 RMS(Int)= 0.02537672 Iteration 9 RMS(Cart)= 0.00082703 RMS(Int)= 0.02455688 Iteration 10 RMS(Cart)= 0.00077111 RMS(Int)= 0.02379276 Iteration 11 RMS(Cart)= 0.00025918 RMS(Int)= 0.02353874 Iteration 12 RMS(Cart)= 0.00025325 RMS(Int)= 0.02329056 New curvilinear step failed, DQL= 5.44D+00 SP=-1.36D-01. ITry= 3 IFail=1 DXMaxC= 8.56D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00331099 RMS(Int)= 0.02928966 Iteration 2 RMS(Cart)= 0.00115168 RMS(Int)= 0.02814513 Iteration 3 RMS(Cart)= 0.00105538 RMS(Int)= 0.02709733 Iteration 4 RMS(Cart)= 0.00097166 RMS(Int)= 0.02613349 Iteration 5 RMS(Cart)= 0.00089828 RMS(Int)= 0.02524315 Iteration 6 RMS(Cart)= 0.00083351 RMS(Int)= 0.02441760 Iteration 7 RMS(Cart)= 0.00077599 RMS(Int)= 0.02364952 Iteration 8 RMS(Cart)= 0.00072461 RMS(Int)= 0.02293271 Iteration 9 RMS(Cart)= 0.00067849 RMS(Int)= 0.02226190 Iteration 10 RMS(Cart)= 0.00063690 RMS(Int)= 0.02163252 Iteration 11 RMS(Cart)= 0.00059924 RMS(Int)= 0.02104062 Iteration 12 RMS(Cart)= 0.00056500 RMS(Int)= 0.02048277 Iteration 13 RMS(Cart)= 0.00053377 RMS(Int)= 0.01995596 Iteration 14 RMS(Cart)= 0.00050518 RMS(Int)= 0.01945753 Iteration 15 RMS(Cart)= 0.00047895 RMS(Int)= 0.01898512 Iteration 16 RMS(Cart)= 0.00045479 RMS(Int)= 0.01853666 Iteration 17 RMS(Cart)= 0.00043250 RMS(Int)= 0.01811029 Iteration 18 RMS(Cart)= 0.00041188 RMS(Int)= 0.01770433 Iteration 19 RMS(Cart)= 0.00039276 RMS(Int)= 0.01731728 Iteration 20 RMS(Cart)= 0.00012956 RMS(Int)= 0.01719055 Iteration 21 RMS(Cart)= 0.00012755 RMS(Int)= 0.01706578 Iteration 22 RMS(Cart)= 0.00012560 RMS(Int)= 0.01694293 Iteration 23 RMS(Cart)= 0.00012369 RMS(Int)= 0.01682194 Iteration 24 RMS(Cart)= 0.00012182 RMS(Int)= 0.01670279 Iteration 25 RMS(Cart)= 0.00012000 RMS(Int)= 0.01658542 New curvilinear step failed, DQL= 5.44D+00 SP=-1.47D-01. ITry= 4 IFail=1 DXMaxC= 9.85D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00283800 RMS(Int)= 0.02512014 Iteration 2 RMS(Cart)= 0.00085672 RMS(Int)= 0.02427097 Iteration 3 RMS(Cart)= 0.00079379 RMS(Int)= 0.02348473 Iteration 4 RMS(Cart)= 0.00073818 RMS(Int)= 0.02275404 Iteration 5 RMS(Cart)= 0.00068873 RMS(Int)= 0.02207270 Iteration 6 RMS(Cart)= 0.00064451 RMS(Int)= 0.02143545 Iteration 7 RMS(Cart)= 0.00060475 RMS(Int)= 0.02083782 Iteration 8 RMS(Cart)= 0.00056885 RMS(Int)= 0.02027593 Iteration 9 RMS(Cart)= 0.00053628 RMS(Int)= 0.01974645 Iteration 10 RMS(Cart)= 0.00050663 RMS(Int)= 0.01924645 Iteration 11 RMS(Cart)= 0.00047953 RMS(Int)= 0.01877337 Iteration 12 RMS(Cart)= 0.00045470 RMS(Int)= 0.01832495 Iteration 13 RMS(Cart)= 0.00043186 RMS(Int)= 0.01789920 Iteration 14 RMS(Cart)= 0.00041080 RMS(Int)= 0.01749433 Iteration 15 RMS(Cart)= 0.00039134 RMS(Int)= 0.01710877 Iteration 16 RMS(Cart)= 0.00037331 RMS(Int)= 0.01674108 Iteration 17 RMS(Cart)= 0.00035656 RMS(Int)= 0.01638998 Iteration 18 RMS(Cart)= 0.00034097 RMS(Int)= 0.01605432 Iteration 19 RMS(Cart)= 0.00032643 RMS(Int)= 0.01573305 Iteration 20 RMS(Cart)= 0.00031285 RMS(Int)= 0.01542521 Iteration 21 RMS(Cart)= 0.00030014 RMS(Int)= 0.01512995 Iteration 22 RMS(Cart)= 0.00028822 RMS(Int)= 0.01484647 Iteration 23 RMS(Cart)= 0.00027703 RMS(Int)= 0.01457405 Iteration 24 RMS(Cart)= 0.00026651 RMS(Int)= 0.01431203 Iteration 25 RMS(Cart)= 0.00025660 RMS(Int)= 0.01405980 Iteration 26 RMS(Cart)= 0.00024726 RMS(Int)= 0.01381679 Iteration 27 RMS(Cart)= 0.00023843 RMS(Int)= 0.01358249 Iteration 28 RMS(Cart)= 0.00023009 RMS(Int)= 0.01335643 Iteration 29 RMS(Cart)= 0.00022220 RMS(Int)= 0.01313815 Iteration 30 RMS(Cart)= 0.00021472 RMS(Int)= 0.01292725 Iteration 31 RMS(Cart)= 0.00020763 RMS(Int)= 0.01272334 Iteration 32 RMS(Cart)= 0.00020089 RMS(Int)= 0.01252608 Iteration 33 RMS(Cart)= 0.00019449 RMS(Int)= 0.01233513 Iteration 34 RMS(Cart)= 0.00018839 RMS(Int)= 0.01215018 Iteration 35 RMS(Cart)= 0.00018259 RMS(Int)= 0.01197095 Iteration 36 RMS(Cart)= 0.00017707 RMS(Int)= 0.01179716 Iteration 37 RMS(Cart)= 0.00017179 RMS(Int)= 0.01162856 Iteration 38 RMS(Cart)= 0.00016676 RMS(Int)= 0.01146492 Iteration 39 RMS(Cart)= 0.00016195 RMS(Int)= 0.01130602 Iteration 40 RMS(Cart)= 0.00015735 RMS(Int)= 0.01115164 Iteration 41 RMS(Cart)= 0.00015295 RMS(Int)= 0.01100159 Iteration 42 RMS(Cart)= 0.00014874 RMS(Int)= 0.01085568 Iteration 43 RMS(Cart)= 0.00014470 RMS(Int)= 0.01071374 Iteration 44 RMS(Cart)= 0.00014083 RMS(Int)= 0.01057561 Iteration 45 RMS(Cart)= 0.00013712 RMS(Int)= 0.01044112 Iteration 46 RMS(Cart)= 0.00013355 RMS(Int)= 0.01031014 Iteration 47 RMS(Cart)= 0.00013013 RMS(Int)= 0.01018253 Iteration 48 RMS(Cart)= 0.00004190 RMS(Int)= 0.01014161 Iteration 49 RMS(Cart)= 0.00004155 RMS(Int)= 0.01010103 Iteration 50 RMS(Cart)= 0.00004121 RMS(Int)= 0.01006078 Iteration 51 RMS(Cart)= 0.00004087 RMS(Int)= 0.01002087 Iteration 52 RMS(Cart)= 0.00004053 RMS(Int)= 0.00998129 Iteration 53 RMS(Cart)= 0.00004020 RMS(Int)= 0.00994203 Iteration 54 RMS(Cart)= 0.00003987 RMS(Int)= 0.00990309 Iteration 55 RMS(Cart)= 0.00003955 RMS(Int)= 0.00986447 Iteration 56 RMS(Cart)= 0.00003923 RMS(Int)= 0.00982616 Iteration 57 RMS(Cart)= 0.00003892 RMS(Int)= 0.00978816 New curvilinear step failed, DQL= 5.44D+00 SP=-1.59D-01. ITry= 5 IFail=1 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00236500 RMS(Int)= 0.02094514 Iteration 2 RMS(Cart)= 0.00066085 RMS(Int)= 0.02029106 Iteration 3 RMS(Cart)= 0.00061171 RMS(Int)= 0.01968597 Iteration 4 RMS(Cart)= 0.00056865 RMS(Int)= 0.01912378 Iteration 5 RMS(Cart)= 0.00053063 RMS(Int)= 0.01859943 Iteration 6 RMS(Cart)= 0.00049682 RMS(Int)= 0.01810870 Iteration 7 RMS(Cart)= 0.00046658 RMS(Int)= 0.01764803 Iteration 8 RMS(Cart)= 0.00043938 RMS(Int)= 0.01721438 Iteration 9 RMS(Cart)= 0.00041478 RMS(Int)= 0.01680516 Iteration 10 RMS(Cart)= 0.00039245 RMS(Int)= 0.01641809 Iteration 11 RMS(Cart)= 0.00037210 RMS(Int)= 0.01605120 Iteration 12 RMS(Cart)= 0.00035347 RMS(Int)= 0.01570279 Iteration 13 RMS(Cart)= 0.00033636 RMS(Int)= 0.01537133 Iteration 14 RMS(Cart)= 0.00032060 RMS(Int)= 0.01505548 Iteration 15 RMS(Cart)= 0.00030603 RMS(Int)= 0.01475406 Iteration 16 RMS(Cart)= 0.00029254 RMS(Int)= 0.01446599 Iteration 17 RMS(Cart)= 0.00028000 RMS(Int)= 0.01419033 Iteration 18 RMS(Cart)= 0.00026833 RMS(Int)= 0.01392620 Iteration 19 RMS(Cart)= 0.00025745 RMS(Int)= 0.01367285 Iteration 20 RMS(Cart)= 0.00024727 RMS(Int)= 0.01342955 Iteration 21 RMS(Cart)= 0.00023773 RMS(Int)= 0.01319568 Iteration 22 RMS(Cart)= 0.00022879 RMS(Int)= 0.01297065 Iteration 23 RMS(Cart)= 0.00022038 RMS(Int)= 0.01275393 Iteration 24 RMS(Cart)= 0.00021246 RMS(Int)= 0.01254503 Iteration 25 RMS(Cart)= 0.00020499 RMS(Int)= 0.01234349 Iteration 26 RMS(Cart)= 0.00019794 RMS(Int)= 0.01214892 Iteration 27 RMS(Cart)= 0.00019128 RMS(Int)= 0.01196093 Iteration 28 RMS(Cart)= 0.00018496 RMS(Int)= 0.01177916 Iteration 29 RMS(Cart)= 0.00017898 RMS(Int)= 0.01160330 Iteration 30 RMS(Cart)= 0.00017331 RMS(Int)= 0.01143303 Iteration 31 RMS(Cart)= 0.00016791 RMS(Int)= 0.01126809 Iteration 32 RMS(Cart)= 0.00016278 RMS(Int)= 0.01110820 Iteration 33 RMS(Cart)= 0.00015790 RMS(Int)= 0.01095312 Iteration 34 RMS(Cart)= 0.00015325 RMS(Int)= 0.01080263 Iteration 35 RMS(Cart)= 0.00014881 RMS(Int)= 0.01065652 Iteration 36 RMS(Cart)= 0.00014457 RMS(Int)= 0.01051458 Iteration 37 RMS(Cart)= 0.00014052 RMS(Int)= 0.01037662 Iteration 38 RMS(Cart)= 0.00013665 RMS(Int)= 0.01024248 Iteration 39 RMS(Cart)= 0.00013295 RMS(Int)= 0.01011200 Iteration 40 RMS(Cart)= 0.00012940 RMS(Int)= 0.00998500 Iteration 41 RMS(Cart)= 0.00012600 RMS(Int)= 0.00986135 Iteration 42 RMS(Cart)= 0.00012274 RMS(Int)= 0.00974092 Iteration 43 RMS(Cart)= 0.00011961 RMS(Int)= 0.00962356 Iteration 44 RMS(Cart)= 0.00011660 RMS(Int)= 0.00950917 Iteration 45 RMS(Cart)= 0.00011371 RMS(Int)= 0.00939762 Iteration 46 RMS(Cart)= 0.00011093 RMS(Int)= 0.00928880 Iteration 47 RMS(Cart)= 0.00010826 RMS(Int)= 0.00918261 Iteration 48 RMS(Cart)= 0.00010569 RMS(Int)= 0.00907895 Iteration 49 RMS(Cart)= 0.00010321 RMS(Int)= 0.00897773 Iteration 50 RMS(Cart)= 0.00010082 RMS(Int)= 0.00887886 Iteration 51 RMS(Cart)= 0.00009852 RMS(Int)= 0.00878225 Iteration 52 RMS(Cart)= 0.00009630 RMS(Int)= 0.00868783 Iteration 53 RMS(Cart)= 0.00009415 RMS(Int)= 0.00859552 Iteration 54 RMS(Cart)= 0.00009208 RMS(Int)= 0.00850524 Iteration 55 RMS(Cart)= 0.00009008 RMS(Int)= 0.00841693 Iteration 56 RMS(Cart)= 0.00008815 RMS(Int)= 0.00833052 Iteration 57 RMS(Cart)= 0.00008628 RMS(Int)= 0.00824595 Iteration 58 RMS(Cart)= 0.00008447 RMS(Int)= 0.00816315 Iteration 59 RMS(Cart)= 0.00008272 RMS(Int)= 0.00808208 Iteration 60 RMS(Cart)= 0.00008103 RMS(Int)= 0.00800267 Iteration 61 RMS(Cart)= 0.00007939 RMS(Int)= 0.00792487 Iteration 62 RMS(Cart)= 0.00007780 RMS(Int)= 0.00784863 Iteration 63 RMS(Cart)= 0.00007625 RMS(Int)= 0.00777391 Iteration 64 RMS(Cart)= 0.00007476 RMS(Int)= 0.00770066 Iteration 65 RMS(Cart)= 0.00007331 RMS(Int)= 0.00762883 Iteration 66 RMS(Cart)= 0.00007191 RMS(Int)= 0.00755838 Iteration 67 RMS(Cart)= 0.00007054 RMS(Int)= 0.00748927 Iteration 68 RMS(Cart)= 0.00006922 RMS(Int)= 0.00742146 Iteration 69 RMS(Cart)= 0.00006793 RMS(Int)= 0.00735491 Iteration 70 RMS(Cart)= 0.00006668 RMS(Int)= 0.00728960 Iteration 71 RMS(Cart)= 0.00006546 RMS(Int)= 0.00722547 Iteration 72 RMS(Cart)= 0.00006428 RMS(Int)= 0.00716251 Iteration 73 RMS(Cart)= 0.00006314 RMS(Int)= 0.00710067 Iteration 74 RMS(Cart)= 0.00006202 RMS(Int)= 0.00703993 Iteration 75 RMS(Cart)= 0.00006093 RMS(Int)= 0.00698026 Iteration 76 RMS(Cart)= 0.00005987 RMS(Int)= 0.00692162 Iteration 77 RMS(Cart)= 0.00005884 RMS(Int)= 0.00686400 Iteration 78 RMS(Cart)= 0.00005784 RMS(Int)= 0.00680736 Iteration 79 RMS(Cart)= 0.00005687 RMS(Int)= 0.00675167 Iteration 80 RMS(Cart)= 0.00005591 RMS(Int)= 0.00669692 Iteration 81 RMS(Cart)= 0.00005499 RMS(Int)= 0.00664308 Iteration 82 RMS(Cart)= 0.00005408 RMS(Int)= 0.00659013 Iteration 83 RMS(Cart)= 0.00005320 RMS(Int)= 0.00653804 Iteration 84 RMS(Cart)= 0.00005234 RMS(Int)= 0.00648680 Iteration 85 RMS(Cart)= 0.00005151 RMS(Int)= 0.00643637 Iteration 86 RMS(Cart)= 0.00005069 RMS(Int)= 0.00638675 Iteration 87 RMS(Cart)= 0.00004989 RMS(Int)= 0.00633791 Iteration 88 RMS(Cart)= 0.00004911 RMS(Int)= 0.00628984 Iteration 89 RMS(Cart)= 0.00004835 RMS(Int)= 0.00624251 Iteration 90 RMS(Cart)= 0.00004761 RMS(Int)= 0.00619590 Iteration 91 RMS(Cart)= 0.00004689 RMS(Int)= 0.00615001 Iteration 92 RMS(Cart)= 0.00004618 RMS(Int)= 0.00610482 Iteration 93 RMS(Cart)= 0.00004549 RMS(Int)= 0.00606030 Iteration 94 RMS(Cart)= 0.00004481 RMS(Int)= 0.00601644 Iteration 95 RMS(Cart)= 0.00004415 RMS(Int)= 0.00597323 Iteration 96 RMS(Cart)= 0.00004350 RMS(Int)= 0.00593066 Iteration 97 RMS(Cart)= 0.00004287 RMS(Int)= 0.00588870 Iteration 98 RMS(Cart)= 0.00004226 RMS(Int)= 0.00584735 Iteration 99 RMS(Cart)= 0.00004165 RMS(Int)= 0.00580659 Iteration100 RMS(Cart)= 0.00004106 RMS(Int)= 0.00576641 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00490329 RMS(Int)= 0.01357972 Iteration 2 RMS(Cart)= 0.00478744 RMS(Int)= 0.00867281 Iteration 3 RMS(Cart)= 0.00490067 RMS(Int)= 0.00379159 Iteration 4 RMS(Cart)= 0.00421298 RMS(Int)= 0.00034261 Iteration 5 RMS(Cart)= 0.00014035 RMS(Int)= 0.00006874 Iteration 6 RMS(Cart)= 0.00000712 RMS(Int)= 0.00006847 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006847 ITry= 7 IFail=0 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89349 0.00281 0.00000 0.00280 0.00112 2.89460 R2 2.86859 0.00069 0.00000 0.00232 0.00100 2.86959 R3 2.12269 -0.00015 0.00000 -0.00021 -0.00008 2.12261 R4 2.12936 0.00017 0.00000 0.00272 0.00109 2.13045 R5 2.82522 0.00209 0.00000 0.01186 0.00471 2.82993 R6 2.11559 0.00001 0.00000 0.00059 0.00024 2.11583 R7 2.90742 -0.00123 0.00000 -0.00772 -0.00308 2.90434 R8 3.11222 -0.00157 0.00000 -0.01952 -0.00777 3.10445 R9 2.82891 -0.00090 0.00000 -0.00643 -0.00256 2.82636 R10 2.11994 -0.00063 0.00000 0.00039 0.00016 2.12010 R11 2.87971 0.00051 0.00000 -0.00239 -0.00100 2.87871 R12 2.20574 0.00099 0.00000 0.00018 0.00007 2.20581 R13 2.11085 0.00046 0.00000 0.00597 0.00239 2.11324 R14 2.53701 0.00263 0.00000 0.00540 0.00215 2.53916 R15 2.06474 0.00008 0.00000 -0.00068 -0.00027 2.06446 R16 2.06580 0.00012 0.00000 0.00078 0.00031 2.06611 R17 2.64283 -0.00096 0.00000 -0.00354 -0.00143 2.64140 R18 2.85808 -0.00076 0.00000 -0.00311 -0.00124 2.85684 R19 2.30536 -0.00018 0.00000 0.00001 0.00000 2.30536 R20 2.64524 -0.00015 0.00000 -0.00132 -0.00054 2.64470 R21 2.85487 -0.00042 0.00000 0.00337 0.00135 2.85623 R22 2.30410 0.00008 0.00000 0.00000 0.00000 2.30410 R23 2.91981 0.00052 0.00000 0.00168 0.00064 2.92045 R24 2.12449 0.00001 0.00000 -0.00208 -0.00083 2.12366 R25 2.11554 -0.00023 0.00000 -0.00077 -0.00031 2.11523 A1 2.01759 -0.00161 0.00000 -0.00466 -0.00214 2.01544 A2 1.90372 0.00036 0.00000 -0.00810 -0.00312 1.90059 A3 1.87265 0.00076 0.00000 0.00587 0.00239 1.87504 A4 1.88790 0.00120 0.00000 0.01397 0.00564 1.89353 A5 1.92184 0.00004 0.00000 0.00903 0.00373 1.92557 A6 1.85339 -0.00071 0.00000 -0.01784 -0.00718 1.84621 A7 1.92062 -0.00025 0.00000 -0.01429 -0.00580 1.91481 A8 1.91591 -0.00023 0.00000 -0.00575 -0.00221 1.91370 A9 1.85683 0.00101 0.00000 0.02364 0.00939 1.86621 A10 1.96078 0.00050 0.00000 0.00360 0.00143 1.96221 A11 1.87617 -0.00112 0.00000 -0.00461 -0.00175 1.87441 A12 1.93038 0.00011 0.00000 -0.00155 -0.00065 1.92973 A13 1.84954 0.00028 0.00000 0.02306 0.00921 1.85875 A14 1.94529 -0.00069 0.00000 -0.00698 -0.00270 1.94258 A15 1.94989 0.00007 0.00000 -0.03672 -0.01477 1.93512 A16 1.94693 0.00010 0.00000 -0.01331 -0.00536 1.94158 A17 1.90175 -0.00053 0.00000 0.01625 0.00660 1.90834 A18 1.87121 0.00076 0.00000 0.01704 0.00677 1.87798 A19 1.75773 0.00191 0.00000 0.02253 0.00868 1.76640 A20 3.11208 0.00271 0.00000 0.06444 0.02593 3.13800 A21 1.80989 -0.00135 0.00000 0.00152 0.00078 1.81067 A22 1.40375 -0.00371 0.00000 -0.06459 -0.02607 1.37767 A23 1.47353 0.00139 0.00000 0.03143 0.01254 1.48606 A24 1.97364 0.00005 0.00000 -0.00271 -0.00116 1.97248 A25 2.09906 -0.00006 0.00000 0.00084 0.00037 2.09943 A26 2.21048 0.00001 0.00000 0.00186 0.00078 2.21126 A27 1.98342 -0.00035 0.00000 0.00230 0.00087 1.98429 A28 2.09685 0.00000 0.00000 -0.00314 -0.00124 2.09561 A29 2.20186 0.00035 0.00000 0.00141 0.00058 2.20244 A30 1.93719 0.00017 0.00000 0.00073 0.00029 1.93748 A31 2.02105 0.00022 0.00000 0.00227 0.00091 2.02196 A32 2.32490 -0.00039 0.00000 -0.00303 -0.00121 2.32369 A33 1.91412 0.00000 0.00000 -0.00127 -0.00054 1.91358 A34 1.93391 0.00024 0.00000 0.00232 0.00093 1.93484 A35 2.02038 -0.00011 0.00000 -0.00096 -0.00038 2.02000 A36 2.32812 -0.00013 0.00000 -0.00126 -0.00051 2.32761 A37 2.00716 -0.00032 0.00000 -0.01595 -0.00638 2.00078 A38 1.92275 0.00042 0.00000 -0.00577 -0.00239 1.92035 A39 1.89871 -0.00008 0.00000 0.02530 0.01015 1.90886 A40 1.82077 -0.00053 0.00000 -0.00600 -0.00244 1.81834 A41 1.88332 0.00013 0.00000 -0.00578 -0.00231 1.88100 A42 1.92978 0.00039 0.00000 0.00740 0.00300 1.93278 A43 1.97872 -0.00072 0.00000 -0.01311 -0.00523 1.97349 A44 1.86926 0.00028 0.00000 0.00688 0.00272 1.87198 A45 1.93137 0.00020 0.00000 -0.00614 -0.00244 1.92893 A46 1.81586 0.00012 0.00000 0.00190 0.00073 1.81658 A47 1.90618 0.00017 0.00000 0.01267 0.00505 1.91123 A48 1.96030 -0.00008 0.00000 -0.00213 -0.00080 1.95950 A49 3.56762 0.00056 0.00000 0.02406 0.00946 3.57707 A50 1.69159 0.00131 0.00000 0.03427 0.01360 1.70519 D1 -0.75263 -0.00029 0.00000 -0.08673 -0.03464 -0.78727 D2 -2.91925 -0.00059 0.00000 -0.07761 -0.03101 -2.95027 D3 1.27473 -0.00118 0.00000 -0.08639 -0.03451 1.24023 D4 1.37854 0.00043 0.00000 -0.07799 -0.03118 1.34736 D5 -0.78808 0.00013 0.00000 -0.06887 -0.02756 -0.81564 D6 -2.87727 -0.00047 0.00000 -0.07765 -0.03106 -2.90833 D7 -2.90405 0.00018 0.00000 -0.09987 -0.03989 -2.94394 D8 1.21251 -0.00013 0.00000 -0.09075 -0.03627 1.17625 D9 -0.87668 -0.00072 0.00000 -0.09953 -0.03976 -0.91645 D10 -0.27273 0.00061 0.00000 0.10263 0.04114 -0.23158 D11 2.03501 0.00176 0.00000 0.16853 0.06742 2.10243 D12 -2.41232 0.00033 0.00000 0.10560 0.04234 -2.36998 D13 -0.10458 0.00148 0.00000 0.17150 0.06862 -0.03596 D14 1.85257 0.00049 0.00000 0.11415 0.04571 1.89827 D15 -2.12288 0.00163 0.00000 0.18005 0.07199 -2.05090 D16 0.98654 -0.00032 0.00000 0.01088 0.00427 0.99081 D17 -2.15361 0.00008 0.00000 0.01762 0.00699 -2.14662 D18 3.12694 -0.00045 0.00000 -0.00431 -0.00174 3.12520 D19 -0.01321 -0.00005 0.00000 0.00243 0.00098 -0.01223 D20 -1.02864 -0.00076 0.00000 -0.00713 -0.00285 -1.03149 D21 2.11439 -0.00036 0.00000 -0.00038 -0.00013 2.11425 D22 1.01286 0.00046 0.00000 0.01504 0.00610 1.01896 D23 -0.97982 0.00053 0.00000 0.01548 0.00634 -0.97348 D24 -3.12177 0.00032 0.00000 0.01739 0.00706 -3.11471 D25 3.06987 0.00012 0.00000 0.00825 0.00329 3.07315 D26 1.07719 0.00019 0.00000 0.00869 0.00353 1.08071 D27 -1.06476 -0.00002 0.00000 0.01060 0.00424 -1.06052 D28 -1.06691 0.00007 0.00000 0.00873 0.00350 -1.06340 D29 -3.05959 0.00014 0.00000 0.00917 0.00374 -3.05584 D30 1.08165 -0.00007 0.00000 0.01108 0.00446 1.08611 D31 1.17419 0.00056 0.00000 -0.06604 -0.02656 1.14763 D32 -0.51740 -0.00075 0.00000 -0.10031 -0.04016 -0.55756 D33 -1.94524 -0.00148 0.00000 -0.11551 -0.04608 -1.99132 D34 -2.98781 0.00045 0.00000 -0.07161 -0.02880 -3.01662 D35 1.60378 -0.00086 0.00000 -0.10589 -0.04240 1.56138 D36 0.17594 -0.00159 0.00000 -0.12108 -0.04832 0.12762 D37 -0.89478 0.00099 0.00000 -0.07975 -0.03201 -0.92679 D38 -2.58637 -0.00032 0.00000 -0.11402 -0.04561 -2.63198 D39 2.26897 -0.00105 0.00000 -0.12922 -0.05153 2.21745 D40 -1.06549 -0.00025 0.00000 0.00298 0.00125 -1.06424 D41 2.02952 -0.00008 0.00000 0.01530 0.00615 2.03567 D42 3.09757 0.00036 0.00000 0.00446 0.00179 3.09936 D43 -0.09060 0.00054 0.00000 0.01678 0.00669 -0.08391 D44 1.03510 -0.00030 0.00000 -0.01879 -0.00749 1.02761 D45 -2.15308 -0.00012 0.00000 -0.00647 -0.00259 -2.15566 D46 -0.89987 -0.00015 0.00000 0.05600 0.02232 -0.87755 D47 1.15123 -0.00074 0.00000 0.03368 0.01336 1.16459 D48 -3.01400 -0.00005 0.00000 0.05534 0.02208 -2.99192 D49 -2.93747 -0.00020 0.00000 0.03918 0.01568 -2.92179 D50 -0.88638 -0.00079 0.00000 0.01686 0.00672 -0.87965 D51 1.23158 -0.00010 0.00000 0.03852 0.01544 1.24702 D52 1.23617 -0.00046 0.00000 0.03597 0.01434 1.25051 D53 -2.99592 -0.00105 0.00000 0.01365 0.00538 -2.99054 D54 -0.87796 -0.00036 0.00000 0.03531 0.01410 -0.86386 D55 -0.04747 0.00049 0.00000 0.01758 0.00703 -0.04044 D56 -3.13917 0.00031 0.00000 0.00453 0.00183 -3.13734 D57 3.09257 0.00005 0.00000 0.01032 0.00410 3.09667 D58 0.00087 -0.00012 0.00000 -0.00274 -0.00110 -0.00022 D59 0.00849 0.00001 0.00000 -0.01745 -0.00696 0.00153 D60 3.14151 -0.00006 0.00000 -0.01990 -0.00792 3.13359 D61 -1.98789 0.00002 0.00000 0.02913 0.01170 -1.97618 D62 0.03659 0.00008 0.00000 0.03209 0.01283 0.04943 D63 2.13294 0.00013 0.00000 0.03687 0.01479 2.14773 D64 1.16429 0.00010 0.00000 0.03212 0.01288 1.17717 D65 -3.09442 0.00016 0.00000 0.03508 0.01401 -3.08041 D66 -0.99807 0.00022 0.00000 0.03986 0.01597 -0.98211 D67 -0.05267 -0.00012 0.00000 -0.00565 -0.00229 -0.05495 D68 3.12552 -0.00010 0.00000 -0.00816 -0.00330 3.12222 D69 2.18092 0.00011 0.00000 0.00442 0.00172 2.18264 D70 0.07303 0.00014 0.00000 0.02494 0.00998 0.08302 D71 -1.97976 -0.00010 0.00000 0.02208 0.00881 -1.97095 D72 -1.00603 0.00008 0.00000 0.00757 0.00299 -1.00304 D73 -3.11392 0.00011 0.00000 0.02809 0.01125 -3.10266 D74 1.11648 -0.00013 0.00000 0.02523 0.01008 1.12656 D75 -0.12651 -0.00028 0.00000 -0.01749 -0.00699 -0.13349 D76 -2.22642 0.00036 0.00000 -0.00665 -0.00263 -2.22905 D77 1.99736 0.00012 0.00000 -0.02181 -0.00869 1.98868 D78 2.03681 -0.00075 0.00000 -0.04354 -0.01743 2.01938 D79 -0.06311 -0.00012 0.00000 -0.03270 -0.01307 -0.07618 D80 -2.12251 -0.00035 0.00000 -0.04786 -0.01913 -2.14163 D81 -2.22584 -0.00070 0.00000 -0.05007 -0.02005 -2.24589 D82 1.95743 -0.00007 0.00000 -0.03923 -0.01570 1.94174 D83 -0.10197 -0.00031 0.00000 -0.05439 -0.02175 -0.12372 Item Value Threshold Converged? Maximum Force 0.003711 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.115328 0.001800 NO RMS Displacement 0.018948 0.001200 NO Predicted change in Energy=-9.169044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107542 0.616752 1.199564 2 6 0 1.428244 1.282396 -0.142207 3 6 0 1.477829 -1.239576 -0.346835 4 6 0 1.316631 -0.886479 1.249453 5 1 0 1.736669 1.090708 2.000329 6 1 0 0.040098 0.872432 1.456829 7 1 0 2.417702 -0.816771 1.630627 8 1 0 1.473271 -1.993021 1.289158 9 6 0 2.728551 0.757872 -0.668217 10 6 0 2.739914 -0.579007 -0.802622 11 1 0 1.514532 -2.347831 -0.517428 12 1 0 1.435330 2.395138 -0.018246 13 1 0 3.547581 1.443906 -0.896316 14 1 0 3.575915 -1.184536 -1.162939 15 6 0 -1.059651 1.240941 -0.668800 16 8 0 -1.821829 0.107410 -0.372237 17 6 0 -1.057242 -1.044097 -0.591490 18 6 0 0.303376 -0.689195 -1.145790 19 6 0 0.328464 0.855929 -1.127446 20 1 0 0.355858 -1.075583 -2.199764 21 1 0 0.520607 1.289147 -2.141501 22 8 0 -1.622880 2.313384 -0.524235 23 8 0 -1.611030 -2.102138 -0.345523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531758 0.000000 3 C 2.444262 2.530746 0.000000 4 C 1.518522 2.579378 1.642802 0.000000 5 H 1.123236 2.173092 3.317589 2.156273 0.000000 6 H 1.127383 2.156834 3.127435 2.183187 1.794823 7 H 1.989302 2.920355 2.229906 1.167266 2.058874 8 H 2.636796 3.574799 1.801158 1.118279 3.175614 9 C 2.477134 1.497535 2.378527 2.893936 2.866313 10 C 2.846618 2.370960 1.495645 2.516205 3.413354 11 H 3.449993 3.650588 1.121909 2.301431 4.267551 12 H 2.180176 1.119648 3.649784 3.519966 2.422187 13 H 3.321249 2.255296 3.433203 3.874553 3.434342 14 H 3.862503 3.426389 2.251893 3.318560 4.308808 15 C 2.928673 2.543352 3.563065 3.721871 3.868621 16 O 3.363213 3.463594 3.564093 3.669826 4.388491 17 C 3.263829 3.433958 2.554339 3.008186 4.368164 18 C 2.802297 2.481870 1.523347 2.608217 3.888502 19 C 2.465593 1.536908 2.514266 3.108393 3.438189 20 H 3.870976 3.308114 2.172339 3.585518 4.923437 21 H 3.458226 2.195684 3.245233 4.106771 4.321220 22 O 3.647636 3.243183 4.719046 4.693167 4.376634 23 O 4.143705 4.553416 3.207033 3.548658 5.186943 6 7 8 9 10 6 H 0.000000 7 H 2.921748 0.000000 8 H 3.208257 1.546646 0.000000 9 C 3.428808 2.803714 3.602007 0.000000 10 C 3.807992 2.465980 2.824777 1.343666 0.000000 11 H 4.054841 2.788190 1.841560 3.337959 2.170631 12 H 2.537943 3.741684 4.578939 2.185297 3.341067 13 H 4.262196 3.573896 4.570725 1.092467 2.180203 14 H 4.857603 3.046428 3.329796 2.176172 1.093339 15 C 2.421477 4.649035 4.550583 3.818878 4.215070 16 O 2.719837 4.779038 4.246143 4.606155 4.633131 17 C 3.012117 4.130946 3.292534 4.193471 3.831355 18 C 3.046575 3.492154 2.999597 2.864184 2.463052 19 C 2.600367 3.843151 3.907310 2.445592 2.824826 20 H 4.155133 4.357761 3.776622 3.367025 2.807546 21 H 3.654110 4.718348 4.842480 2.706997 3.194984 22 O 2.960820 5.546855 5.605325 4.623343 5.241889 23 O 3.850034 4.667763 3.492420 5.207278 4.632449 11 12 13 14 15 11 H 0.000000 12 H 4.769823 0.000000 13 H 4.319042 2.477389 0.000000 14 H 2.453414 4.325100 2.642082 0.000000 15 C 4.419120 2.824947 4.617310 5.255053 0.000000 16 O 4.144948 3.996010 5.558008 5.606245 1.397769 17 C 2.884307 4.286008 5.242850 4.670376 2.286347 18 C 2.147746 3.473585 3.890659 3.309859 2.410558 19 C 3.470297 2.196507 3.280526 3.835452 1.511772 20 H 2.406532 4.239125 4.270117 3.384618 3.116697 21 H 4.105254 2.562840 3.276738 4.051123 2.160645 22 O 5.618748 3.100864 5.256245 6.298481 1.219943 23 O 3.139913 5.441775 6.284033 5.330531 3.403631 16 17 18 19 20 16 O 0.000000 17 C 1.399512 0.000000 18 C 2.397803 1.511451 0.000000 19 C 2.398830 2.411956 1.545437 0.000000 20 H 3.079228 2.141118 1.123793 2.209379 0.000000 21 H 3.164459 3.214991 2.225414 1.119331 2.371178 22 O 2.220136 3.405459 3.621088 2.509140 4.267071 23 O 2.219742 1.219275 2.510335 3.622596 2.891483 21 22 23 21 H 0.000000 22 O 2.873873 0.000000 23 O 4.389787 4.419153 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858050 -0.587487 1.449529 2 6 0 -0.969202 -1.337770 0.118739 3 6 0 -1.248874 1.154580 -0.219864 4 6 0 -1.220298 0.886384 1.400646 5 1 0 -1.516628 -1.091263 2.207253 6 1 0 0.196977 -0.719245 1.824432 7 1 0 -2.342572 0.717614 1.673642 8 1 0 -1.489962 1.971151 1.367354 9 6 0 -2.253528 -0.974316 -0.560247 10 6 0 -2.384315 0.347353 -0.764025 11 1 0 -1.378131 2.244933 -0.450304 12 1 0 -0.877974 -2.439084 0.298722 13 1 0 -2.971713 -1.751102 -0.832821 14 1 0 -3.234535 0.846711 -1.236420 15 6 0 1.543348 -1.057950 -0.159532 16 8 0 2.153448 0.160366 0.152301 17 6 0 1.304669 1.215526 -0.201038 18 6 0 0.051452 0.697656 -0.868677 19 6 0 0.179054 -0.839536 -0.773089 20 1 0 0.070664 1.032659 -1.941204 21 1 0 0.137778 -1.331906 -1.777465 22 8 0 2.192753 -2.058695 0.095500 23 8 0 1.721368 2.334940 0.043717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2993778 0.8938701 0.6705120 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 474.8046815900 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003250 -0.001365 -0.001022 Ang= 0.42 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) = -0.405528871851E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041614481 -0.005697855 0.040568534 2 6 -0.001854206 0.001555152 -0.000831727 3 6 0.001261580 -0.001513889 -0.001559052 4 6 0.100525053 0.012976709 -0.091356217 5 1 0.000507715 -0.000195140 -0.000605246 6 1 0.000352149 -0.000095578 0.000711985 7 1 -0.000557044 -0.000646729 0.000466270 8 1 -0.059360973 -0.006845230 0.053526941 9 6 -0.000332017 0.000466649 -0.001135329 10 6 -0.000445977 -0.000298485 0.000291213 11 1 0.000500877 -0.000002361 0.000549284 12 1 -0.000226869 -0.000083770 0.000257983 13 1 -0.000059809 0.000051699 -0.000077639 14 1 -0.000007987 -0.000005128 0.000001069 15 6 0.000010636 -0.000268548 0.000455572 16 8 0.000089907 0.000354114 -0.000155820 17 6 0.000432521 -0.000146046 0.000070542 18 6 -0.000357959 0.000612411 -0.001182766 19 6 0.000736815 0.000062690 -0.000069391 20 1 0.000367640 -0.000007557 0.000099866 21 1 -0.000001062 -0.000058936 0.000121626 22 8 0.000108920 0.000051349 -0.000184507 23 8 -0.000075430 -0.000265520 0.000036808 ------------------------------------------------------------------- Cartesian Forces: Max 0.100525053 RMS 0.020318684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002213208 RMS 0.000378180 Search for a saddle point. Step number 69 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 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.02822 -0.00079 0.00984 0.01253 0.01470 Eigenvalues --- 0.01626 0.01903 0.02278 0.02785 0.03141 Eigenvalues --- 0.03271 0.03707 0.03879 0.04197 0.04308 Eigenvalues --- 0.04685 0.04955 0.05076 0.05201 0.05323 Eigenvalues --- 0.05848 0.06005 0.06497 0.07494 0.07738 Eigenvalues --- 0.08444 0.09124 0.09944 0.10494 0.10617 Eigenvalues --- 0.11807 0.12882 0.13596 0.14808 0.17291 Eigenvalues --- 0.17672 0.18945 0.23255 0.25703 0.28045 Eigenvalues --- 0.29480 0.31313 0.32289 0.32573 0.33249 Eigenvalues --- 0.35276 0.36448 0.37880 0.37898 0.38211 Eigenvalues --- 0.39201 0.39812 0.40220 0.40618 0.41755 Eigenvalues --- 0.42013 0.43116 0.44118 0.48677 0.61728 Eigenvalues --- 0.77903 1.34253 1.35469 Eigenvectors required to have negative eigenvalues: D11 D15 D13 A20 D39 1 0.49620 0.40891 0.40591 -0.33946 0.21157 A22 A23 D36 D33 A50 1 0.21016 -0.20668 0.20647 0.19548 -0.09497 RFO step: Lambda0=4.787829251D-06 Lambda=-2.33925051D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08429660 RMS(Int)= 0.00831734 Iteration 2 RMS(Cart)= 0.00809637 RMS(Int)= 0.00181832 Iteration 3 RMS(Cart)= 0.00008552 RMS(Int)= 0.00181620 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00181620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89460 0.00141 0.00000 -0.01358 -0.01245 2.88216 R2 2.86959 -0.00043 0.00000 0.00299 0.00374 2.87333 R3 2.12261 -0.00023 0.00000 0.00091 0.00091 2.12352 R4 2.13045 -0.00019 0.00000 -0.00174 -0.00174 2.12871 R5 2.82993 0.00023 0.00000 -0.01532 -0.01582 2.81411 R6 2.11583 -0.00006 0.00000 0.00132 0.00132 2.11715 R7 2.90434 -0.00069 0.00000 0.00187 0.00298 2.90732 R8 3.10445 0.00221 0.00000 0.02013 0.01939 3.12383 R9 2.82636 -0.00040 0.00000 -0.01094 -0.01159 2.81477 R10 2.12010 -0.00006 0.00000 0.00276 0.00276 2.12286 R11 2.87871 0.00045 0.00000 0.00108 0.00053 2.87924 R12 2.20581 -0.00041 0.00000 -0.01176 -0.01176 2.19405 R13 2.11324 0.00036 0.00000 0.00281 0.00281 2.11605 R14 2.53916 0.00062 0.00000 -0.00884 -0.01027 2.52889 R15 2.06446 0.00000 0.00000 -0.00066 -0.00066 2.06380 R16 2.06611 0.00000 0.00000 0.00230 0.00230 2.06842 R17 2.64140 -0.00028 0.00000 -0.00040 -0.00061 2.64079 R18 2.85684 -0.00022 0.00000 0.00299 0.00285 2.85969 R19 2.30536 -0.00003 0.00000 -0.00010 -0.00010 2.30526 R20 2.64470 0.00017 0.00000 -0.00125 -0.00126 2.64344 R21 2.85623 -0.00017 0.00000 0.00550 0.00570 2.86193 R22 2.30410 0.00027 0.00000 0.00019 0.00019 2.30428 R23 2.92045 0.00019 0.00000 -0.00445 -0.00360 2.91685 R24 2.12366 -0.00007 0.00000 -0.00385 -0.00385 2.11981 R25 2.11523 -0.00013 0.00000 0.00054 0.00054 2.11577 A1 2.01544 0.00058 0.00000 0.03958 0.02939 2.04483 A2 1.90059 -0.00021 0.00000 -0.02066 -0.01736 1.88324 A3 1.87504 0.00004 0.00000 -0.01523 -0.01253 1.86252 A4 1.89353 0.00009 0.00000 -0.02843 -0.02426 1.86927 A5 1.92557 -0.00063 0.00000 -0.00202 0.00023 1.92581 A6 1.84621 0.00010 0.00000 0.02632 0.02499 1.87120 A7 1.91481 -0.00024 0.00000 -0.04349 -0.04434 1.87047 A8 1.91370 -0.00010 0.00000 0.00294 0.00557 1.91927 A9 1.86621 0.00068 0.00000 0.02504 0.02194 1.88816 A10 1.96221 0.00023 0.00000 0.01209 0.01093 1.97313 A11 1.87441 -0.00065 0.00000 0.01994 0.02197 1.89638 A12 1.92973 0.00009 0.00000 -0.01601 -0.01558 1.91415 A13 1.85875 0.00044 0.00000 0.04270 0.04201 1.90075 A14 1.94258 -0.00024 0.00000 0.01825 0.02158 1.96416 A15 1.93512 0.00004 0.00000 -0.07217 -0.07590 1.85922 A16 1.94158 0.00014 0.00000 -0.03943 -0.04103 1.90055 A17 1.90834 -0.00074 0.00000 0.03201 0.03478 1.94313 A18 1.87798 0.00033 0.00000 0.01733 0.01850 1.89648 A19 1.76640 -0.00031 0.00000 -0.00660 -0.01459 1.75181 A20 3.13800 0.00020 0.00000 -0.00910 -0.00565 3.13235 A21 1.81067 0.00067 0.00000 -0.00312 0.00088 1.81155 A22 1.37767 0.00017 0.00000 0.01271 0.01803 1.39570 A23 1.48606 0.00011 0.00000 -0.02240 -0.02242 1.46364 A24 1.97248 0.00017 0.00000 -0.01564 -0.01707 1.95541 A25 2.09943 -0.00014 0.00000 0.01037 0.01094 2.11038 A26 2.21126 -0.00003 0.00000 0.00516 0.00565 2.21691 A27 1.98429 0.00000 0.00000 0.02581 0.02432 2.00861 A28 2.09561 0.00000 0.00000 -0.01351 -0.01282 2.08279 A29 2.20244 0.00001 0.00000 -0.01165 -0.01101 2.19142 A30 1.93748 0.00006 0.00000 0.00044 -0.00005 1.93742 A31 2.02196 0.00017 0.00000 -0.00005 0.00016 2.02212 A32 2.32369 -0.00023 0.00000 -0.00055 -0.00037 2.32332 A33 1.91358 0.00001 0.00000 -0.00066 -0.00105 1.91253 A34 1.93484 -0.00002 0.00000 -0.00050 -0.00032 1.93453 A35 2.02000 0.00008 0.00000 0.00159 0.00153 2.02152 A36 2.32761 -0.00006 0.00000 -0.00103 -0.00114 2.32647 A37 2.00078 -0.00036 0.00000 -0.02445 -0.02359 1.97719 A38 1.92035 0.00025 0.00000 -0.01442 -0.01681 1.90354 A39 1.90886 -0.00009 0.00000 0.02355 0.02420 1.93306 A40 1.81834 -0.00008 0.00000 -0.00056 -0.00138 1.81696 A41 1.88100 0.00014 0.00000 0.00077 0.00030 1.88131 A42 1.93278 0.00014 0.00000 0.01506 0.01669 1.94946 A43 1.97349 -0.00013 0.00000 -0.00483 -0.00453 1.96896 A44 1.87198 0.00007 0.00000 0.01706 0.01574 1.88772 A45 1.92893 -0.00002 0.00000 -0.02166 -0.02095 1.90798 A46 1.81658 0.00002 0.00000 -0.00154 -0.00193 1.81465 A47 1.91123 0.00005 0.00000 0.00704 0.00653 1.91777 A48 1.95950 0.00001 0.00000 0.00562 0.00671 1.96621 A49 3.57707 0.00036 0.00000 -0.00972 -0.01371 3.56336 A50 1.70519 0.00014 0.00000 0.01257 0.01430 1.71949 D1 -0.78727 -0.00038 0.00000 -0.19122 -0.19254 -0.97981 D2 -2.95027 -0.00045 0.00000 -0.17920 -0.18066 -3.13093 D3 1.24023 -0.00090 0.00000 -0.17634 -0.17814 1.06209 D4 1.34736 -0.00002 0.00000 -0.21673 -0.21764 1.12972 D5 -0.81564 -0.00009 0.00000 -0.20471 -0.20576 -1.02140 D6 -2.90833 -0.00054 0.00000 -0.20185 -0.20324 -3.11157 D7 -2.94394 0.00001 0.00000 -0.20412 -0.20343 3.13581 D8 1.17625 -0.00006 0.00000 -0.19210 -0.19156 0.98469 D9 -0.91645 -0.00051 0.00000 -0.18924 -0.18904 -1.10548 D10 -0.23158 0.00103 0.00000 0.22270 0.22359 -0.00799 D11 2.10243 0.00028 0.00000 0.15439 0.15497 2.25741 D12 -2.36998 0.00083 0.00000 0.24418 0.24515 -2.12483 D13 -0.03596 0.00008 0.00000 0.17587 0.17653 0.14057 D14 1.89827 0.00101 0.00000 0.22993 0.22897 2.12724 D15 -2.05090 0.00025 0.00000 0.16162 0.16035 -1.89055 D16 0.99081 -0.00033 0.00000 0.02269 0.01870 1.00951 D17 -2.14662 0.00002 0.00000 0.04836 0.04579 -2.10083 D18 3.12520 -0.00046 0.00000 0.00366 0.00183 3.12703 D19 -0.01223 -0.00012 0.00000 0.02933 0.02892 0.01669 D20 -1.03149 -0.00065 0.00000 0.00478 0.00452 -1.02697 D21 2.11425 -0.00030 0.00000 0.03045 0.03162 2.14587 D22 1.01896 0.00030 0.00000 0.02686 0.02803 1.04700 D23 -0.97348 0.00030 0.00000 0.02094 0.02325 -0.95023 D24 -3.11471 0.00026 0.00000 0.01624 0.01783 -3.09688 D25 3.07315 0.00004 0.00000 -0.00079 -0.00105 3.07210 D26 1.08071 0.00004 0.00000 -0.00671 -0.00583 1.07488 D27 -1.06052 0.00000 0.00000 -0.01141 -0.01125 -1.07177 D28 -1.06340 -0.00004 0.00000 0.01722 0.01701 -1.04639 D29 -3.05584 -0.00004 0.00000 0.01130 0.01223 -3.04361 D30 1.08611 -0.00008 0.00000 0.00660 0.00682 1.09292 D31 1.14763 -0.00068 0.00000 -0.16393 -0.16224 0.98539 D32 -0.55756 -0.00082 0.00000 -0.17650 -0.17654 -0.73410 D33 -1.99132 -0.00083 0.00000 -0.15707 -0.15768 -2.14899 D34 -3.01662 -0.00037 0.00000 -0.17422 -0.17206 3.09451 D35 1.56138 -0.00051 0.00000 -0.18679 -0.18636 1.37502 D36 0.12762 -0.00052 0.00000 -0.16736 -0.16750 -0.03988 D37 -0.92679 -0.00008 0.00000 -0.18842 -0.18534 -1.11213 D38 -2.63198 -0.00022 0.00000 -0.20099 -0.19964 -2.83162 D39 2.21745 -0.00023 0.00000 -0.18155 -0.18078 2.03667 D40 -1.06424 -0.00004 0.00000 0.00175 0.00521 -1.05903 D41 2.03567 0.00007 0.00000 0.01736 0.01937 2.05504 D42 3.09936 -0.00012 0.00000 -0.02468 -0.02291 3.07645 D43 -0.08391 0.00000 0.00000 -0.00908 -0.00875 -0.09266 D44 1.02761 -0.00014 0.00000 -0.04226 -0.04176 0.98585 D45 -2.15566 -0.00002 0.00000 -0.02666 -0.02760 -2.18326 D46 -0.87755 -0.00019 0.00000 0.09402 0.09120 -0.78634 D47 1.16459 -0.00035 0.00000 0.06749 0.06371 1.22830 D48 -2.99192 -0.00007 0.00000 0.09222 0.08931 -2.90261 D49 -2.92179 -0.00031 0.00000 0.06493 0.06549 -2.85630 D50 -0.87965 -0.00047 0.00000 0.03840 0.03799 -0.84166 D51 1.24702 -0.00019 0.00000 0.06312 0.06359 1.31061 D52 1.25051 -0.00025 0.00000 0.08361 0.08336 1.33387 D53 -2.99054 -0.00040 0.00000 0.05708 0.05586 -2.93467 D54 -0.86386 -0.00012 0.00000 0.08181 0.08146 -0.78240 D55 -0.04044 0.00032 0.00000 0.03042 0.03026 -0.01019 D56 -3.13734 0.00020 0.00000 0.01365 0.01505 -3.12229 D57 3.09667 -0.00005 0.00000 0.00278 0.00115 3.09782 D58 -0.00022 -0.00017 0.00000 -0.01398 -0.01405 -0.01428 D59 0.00153 0.00004 0.00000 -0.05209 -0.05150 -0.04997 D60 3.13359 -0.00002 0.00000 -0.06633 -0.06541 3.06817 D61 -1.97618 -0.00003 0.00000 0.04248 0.04396 -1.93222 D62 0.04943 0.00001 0.00000 0.05953 0.05934 0.10877 D63 2.14773 0.00005 0.00000 0.06876 0.06941 2.21714 D64 1.17717 0.00004 0.00000 0.06003 0.06111 1.23828 D65 -3.08041 0.00007 0.00000 0.07708 0.07649 -3.00392 D66 -0.98211 0.00011 0.00000 0.08631 0.08656 -0.89554 D67 -0.05495 -0.00008 0.00000 0.02189 0.02118 -0.03377 D68 3.12222 -0.00004 0.00000 0.02067 0.01967 -3.14129 D69 2.18264 0.00012 0.00000 -0.01628 -0.01796 2.16468 D70 0.08302 0.00007 0.00000 0.01561 0.01615 0.09917 D71 -1.97095 -0.00012 0.00000 -0.00169 -0.00242 -1.97336 D72 -1.00304 0.00009 0.00000 -0.01469 -0.01602 -1.01906 D73 -3.10266 0.00003 0.00000 0.01720 0.01809 -3.08457 D74 1.12656 -0.00016 0.00000 -0.00010 -0.00048 1.12608 D75 -0.13349 0.00019 0.00000 -0.00400 -0.00445 -0.13794 D76 -2.22905 0.00029 0.00000 -0.00570 -0.00570 -2.23475 D77 1.98868 0.00022 0.00000 -0.01602 -0.01577 1.97291 D78 2.01938 -0.00015 0.00000 -0.04137 -0.04193 1.97745 D79 -0.07618 -0.00005 0.00000 -0.04307 -0.04318 -0.11936 D80 -2.14163 -0.00012 0.00000 -0.05338 -0.05325 -2.19488 D81 -2.24589 0.00004 0.00000 -0.03382 -0.03453 -2.28042 D82 1.94174 0.00014 0.00000 -0.03552 -0.03578 1.90596 D83 -0.12372 0.00007 0.00000 -0.04584 -0.04585 -0.16957 Item Value Threshold Converged? Maximum Force 0.002213 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.479324 0.001800 NO RMS Displacement 0.087729 0.001200 NO Predicted change in Energy=-2.339794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166828 0.629957 1.178865 2 6 0 1.418689 1.300298 -0.167744 3 6 0 1.502309 -1.218329 -0.377030 4 6 0 1.193448 -0.889917 1.213366 5 1 0 1.952679 0.990591 1.896583 6 1 0 0.174834 1.012745 1.550810 7 1 0 2.234308 -0.974688 1.720753 8 1 0 1.219623 -2.008877 1.246759 9 6 0 2.732758 0.807143 -0.665362 10 6 0 2.758923 -0.526118 -0.777549 11 1 0 1.613736 -2.318347 -0.575789 12 1 0 1.382947 2.414200 -0.053219 13 1 0 3.552268 1.500219 -0.867271 14 1 0 3.617495 -1.120581 -1.105461 15 6 0 -1.070544 1.214594 -0.676364 16 8 0 -1.794167 0.077447 -0.307425 17 6 0 -1.024960 -1.066001 -0.547467 18 6 0 0.307405 -0.698821 -1.166816 19 6 0 0.320321 0.844486 -1.143839 20 1 0 0.319757 -1.098072 -2.215043 21 1 0 0.513725 1.289220 -2.152970 22 8 0 -1.665998 2.275699 -0.589053 23 8 0 -1.550905 -2.129067 -0.264368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525172 0.000000 3 C 2.439163 2.528690 0.000000 4 C 1.520498 2.599084 1.653060 0.000000 5 H 1.123716 2.154648 3.201792 2.139983 0.000000 6 H 1.126464 2.140862 3.233643 2.184392 1.811293 7 H 2.002009 3.067118 2.235145 1.161040 1.993127 8 H 2.640235 3.604314 1.827995 1.119764 3.155384 9 C 2.425841 1.489161 2.387400 2.962956 2.684350 10 C 2.774677 2.346036 1.489513 2.558672 3.178273 11 H 3.459918 3.646797 1.123370 2.327688 4.144463 12 H 2.179051 1.120345 3.648886 3.543634 2.480521 13 H 3.261036 2.254210 3.439937 3.950421 3.233773 14 H 3.779987 3.402164 2.239236 3.362465 4.030004 15 C 2.964711 2.542110 3.553631 3.622942 3.976193 16 O 3.358842 3.440541 3.542688 3.489190 4.441885 17 C 3.265031 3.422715 2.537586 2.837759 4.366839 18 C 2.829572 2.495911 1.523630 2.546931 3.865935 19 C 2.481441 1.538486 2.498059 3.054001 3.453998 20 H 3.901567 3.339350 2.188878 3.544102 4.892281 21 H 3.458655 2.181789 3.227858 4.067294 4.307974 22 O 3.722755 3.262545 4.721373 4.631012 4.574353 23 O 4.132942 4.537440 3.188143 3.354202 5.164986 6 7 8 9 10 6 H 0.000000 7 H 2.867090 0.000000 8 H 3.211578 1.524402 0.000000 9 C 3.390673 3.019424 3.725017 0.000000 10 C 3.803534 2.591901 2.943780 1.338229 0.000000 11 H 4.205833 2.732148 1.890179 3.320982 2.136409 12 H 2.448780 3.918718 4.613050 2.186170 3.326175 13 H 4.182320 3.815763 4.714245 1.092116 2.177955 14 H 4.843426 3.149917 3.474449 2.166234 1.094559 15 C 2.559690 4.632620 4.397048 3.825081 4.207747 16 O 2.864400 4.631318 3.981353 4.599307 4.616919 17 C 3.188017 3.971899 3.024304 4.200358 3.829123 18 C 3.214424 3.482400 2.893740 2.898572 2.488232 19 C 2.703814 3.895975 3.829540 2.459713 2.821260 20 H 4.319514 4.378495 3.690989 3.442953 2.888434 21 H 3.729513 4.805352 4.788934 2.714679 3.198148 22 O 3.092366 5.577867 5.482208 4.638053 5.240767 23 O 4.017963 4.427316 3.158129 5.208828 4.626815 11 12 13 14 15 11 H 0.000000 12 H 4.766901 0.000000 13 H 4.292354 2.490782 0.000000 14 H 2.393793 4.312204 2.632410 0.000000 15 C 4.438147 2.801247 4.635560 5.254986 0.000000 16 O 4.174405 3.952100 5.560762 5.599842 1.397444 17 C 2.920940 4.260762 5.257259 4.676187 2.284689 18 C 2.163025 3.476750 3.931238 3.337416 2.408411 19 C 3.463973 2.186923 3.309374 3.838531 1.513280 20 H 2.418803 4.259098 4.360817 3.479476 3.106267 21 H 4.088038 2.535761 3.306098 4.066670 2.166989 22 O 5.644652 3.098769 5.282904 6.302119 1.219891 23 O 3.185556 5.412333 6.291071 5.332621 3.403021 16 17 18 19 20 16 O 0.000000 17 C 1.398847 0.000000 18 C 2.399531 1.514467 0.000000 19 C 2.399791 2.411513 1.543531 0.000000 20 H 3.080508 2.142453 1.121755 2.218335 0.000000 21 H 3.193868 3.239175 2.228760 1.119616 2.395963 22 O 2.219922 3.402884 3.616061 2.510303 4.239033 23 O 2.220300 1.219374 2.512635 3.621736 2.892657 21 22 23 21 H 0.000000 22 O 2.858351 0.000000 23 O 4.417488 4.418216 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910784 -0.536302 1.451616 2 6 0 -0.985014 -1.329108 0.150810 3 6 0 -1.238171 1.149648 -0.280408 4 6 0 -1.054851 0.974144 1.353054 5 1 0 -1.730642 -0.903076 2.126928 6 1 0 0.068271 -0.805247 1.939511 7 1 0 -2.141837 1.012209 1.759290 8 1 0 -1.168190 2.086248 1.287855 9 6 0 -2.280438 -0.987055 -0.499173 10 6 0 -2.396349 0.326489 -0.727266 11 1 0 -1.413112 2.217605 -0.581780 12 1 0 -0.876328 -2.423751 0.363218 13 1 0 -3.023079 -1.759281 -0.710995 14 1 0 -3.262977 0.820227 -1.178084 15 6 0 1.527209 -1.078104 -0.145930 16 8 0 2.125672 0.140507 0.185248 17 6 0 1.298255 1.193949 -0.217758 18 6 0 0.060770 0.670199 -0.916277 19 6 0 0.161999 -0.862270 -0.762076 20 1 0 0.116024 0.983291 -1.992035 21 1 0 0.097405 -1.399541 -1.742233 22 8 0 2.190140 -2.076139 0.083377 23 8 0 1.714029 2.315854 0.017472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3002611 0.9041697 0.6739895 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 475.3160849576 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.012657 -0.003795 0.006722 Ang= 1.70 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) = -0.402923242708E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.048193322 -0.000993149 0.042045821 2 6 -0.008770374 0.004819327 -0.001881030 3 6 -0.000741847 -0.005836334 0.003382681 4 6 0.114518255 0.000435926 -0.083102416 5 1 -0.001302479 0.001824831 0.000459836 6 1 0.000150289 -0.000643470 0.001680330 7 1 0.001571596 0.000860286 0.001247281 8 1 -0.066835962 -0.000272012 0.041397083 9 6 0.003025751 0.004316501 -0.004357762 10 6 0.003282309 -0.007634262 -0.002852029 11 1 -0.002186746 0.000346080 0.003429401 12 1 0.000575614 -0.000046192 0.000687763 13 1 -0.000074875 0.000312418 -0.000543405 14 1 0.000242933 -0.000333172 0.000075524 15 6 0.001129799 -0.000499240 0.000267530 16 8 -0.000485813 0.000339899 -0.001167523 17 6 0.000645106 0.000057365 -0.000568310 18 6 0.001827441 0.000929259 0.000031055 19 6 0.000963909 0.002363324 -0.000425644 20 1 0.001407043 0.000629333 -0.000133811 21 1 -0.001212093 -0.000888218 -0.000473006 22 8 0.000603888 0.000278738 0.000782207 23 8 -0.000140423 -0.000367238 0.000018423 ------------------------------------------------------------------- Cartesian Forces: Max 0.114518255 RMS 0.021065445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007865953 RMS 0.001759593 Search for a saddle point. Step number 70 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 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.02804 0.00183 0.00992 0.01257 0.01469 Eigenvalues --- 0.01635 0.01914 0.02273 0.02782 0.03137 Eigenvalues --- 0.03282 0.03737 0.03869 0.04208 0.04320 Eigenvalues --- 0.04688 0.04946 0.05083 0.05203 0.05322 Eigenvalues --- 0.05938 0.06021 0.06452 0.07479 0.07740 Eigenvalues --- 0.08444 0.09090 0.09880 0.10495 0.10616 Eigenvalues --- 0.11773 0.12809 0.13565 0.14772 0.17237 Eigenvalues --- 0.17474 0.18872 0.23220 0.25653 0.28003 Eigenvalues --- 0.29399 0.31351 0.32305 0.32564 0.33250 Eigenvalues --- 0.35155 0.36303 0.37877 0.37885 0.38197 Eigenvalues --- 0.39119 0.39814 0.40217 0.40610 0.41755 Eigenvalues --- 0.41984 0.43114 0.44098 0.48681 0.61716 Eigenvalues --- 0.77914 1.34254 1.35468 Eigenvectors required to have negative eigenvalues: D11 D15 D13 A20 D39 1 0.45784 0.36959 0.36511 -0.33151 0.25042 D36 D33 A23 A22 A50 1 0.24254 0.23108 -0.20450 0.19287 -0.09970 RFO step: Lambda0=1.064846955D-03 Lambda=-3.67705632D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00203843 RMS(Int)= 0.02235738 Iteration 2 RMS(Cart)= 0.00073141 RMS(Int)= 0.02143808 Iteration 3 RMS(Cart)= 0.00066710 RMS(Int)= 0.02060154 Iteration 4 RMS(Cart)= 0.00061177 RMS(Int)= 0.01983596 Iteration 5 RMS(Cart)= 0.00056370 RMS(Int)= 0.01913184 Iteration 6 RMS(Cart)= 0.00052158 RMS(Int)= 0.01848140 Iteration 7 RMS(Cart)= 0.00048440 RMS(Int)= 0.01787823 Iteration 8 RMS(Cart)= 0.00045137 RMS(Int)= 0.01731694 Iteration 9 RMS(Cart)= 0.00042186 RMS(Int)= 0.01679299 Iteration 10 RMS(Cart)= 0.00039536 RMS(Int)= 0.01630251 Iteration 11 RMS(Cart)= 0.00037144 RMS(Int)= 0.01584216 Iteration 12 RMS(Cart)= 0.00034977 RMS(Int)= 0.01540907 Iteration 13 RMS(Cart)= 0.00033005 RMS(Int)= 0.01500074 Iteration 14 RMS(Cart)= 0.00031205 RMS(Int)= 0.01461497 Iteration 15 RMS(Cart)= 0.00029557 RMS(Int)= 0.01424983 Iteration 16 RMS(Cart)= 0.00028042 RMS(Int)= 0.01390361 Iteration 17 RMS(Cart)= 0.00026646 RMS(Int)= 0.01357480 Iteration 18 RMS(Cart)= 0.00025357 RMS(Int)= 0.01326203 Iteration 19 RMS(Cart)= 0.00024163 RMS(Int)= 0.01296411 Iteration 20 RMS(Cart)= 0.00023056 RMS(Int)= 0.01267993 Iteration 21 RMS(Cart)= 0.00022025 RMS(Int)= 0.01240852 Iteration 22 RMS(Cart)= 0.00021065 RMS(Int)= 0.01214898 Iteration 23 RMS(Cart)= 0.00020168 RMS(Int)= 0.01190051 Iteration 24 RMS(Cart)= 0.00019329 RMS(Int)= 0.01166238 Iteration 25 RMS(Cart)= 0.00018543 RMS(Int)= 0.01143390 Iteration 26 RMS(Cart)= 0.00017806 RMS(Int)= 0.01121447 Iteration 27 RMS(Cart)= 0.00017112 RMS(Int)= 0.01100351 Iteration 28 RMS(Cart)= 0.00016459 RMS(Int)= 0.01080051 Iteration 29 RMS(Cart)= 0.00015844 RMS(Int)= 0.01060499 Iteration 30 RMS(Cart)= 0.00015263 RMS(Int)= 0.01041649 Iteration 31 RMS(Cart)= 0.00014713 RMS(Int)= 0.01023459 Iteration 32 RMS(Cart)= 0.00014193 RMS(Int)= 0.01005891 Iteration 33 RMS(Cart)= 0.00013700 RMS(Int)= 0.00988907 Iteration 34 RMS(Cart)= 0.00013232 RMS(Int)= 0.00972472 Iteration 35 RMS(Cart)= 0.00012787 RMS(Int)= 0.00956551 Iteration 36 RMS(Cart)= 0.00012364 RMS(Int)= 0.00941111 Iteration 37 RMS(Cart)= 0.00011960 RMS(Int)= 0.00926118 Iteration 38 RMS(Cart)= 0.00011575 RMS(Int)= 0.00911536 Iteration 39 RMS(Cart)= 0.00011206 RMS(Int)= 0.00897324 Iteration 40 RMS(Cart)= 0.00010853 RMS(Int)= 0.00883437 Iteration 41 RMS(Cart)= 0.00010513 RMS(Int)= 0.00869812 Iteration 42 RMS(Cart)= 0.00010185 RMS(Int)= 0.00856352 New curvilinear step failed, DQL= 5.44D+00 SP=-2.29D-01. ITry= 1 IFail=1 DXMaxC= 5.89D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00183459 RMS(Int)= 0.02014329 Iteration 2 RMS(Cart)= 0.00060367 RMS(Int)= 0.01938827 Iteration 3 RMS(Cart)= 0.00055446 RMS(Int)= 0.01869615 Iteration 4 RMS(Cart)= 0.00051163 RMS(Int)= 0.01805858 Iteration 5 RMS(Cart)= 0.00047411 RMS(Int)= 0.01746868 Iteration 6 RMS(Cart)= 0.00044097 RMS(Int)= 0.01692078 Iteration 7 RMS(Cart)= 0.00041152 RMS(Int)= 0.01641013 Iteration 8 RMS(Cart)= 0.00038519 RMS(Int)= 0.01593272 Iteration 9 RMS(Cart)= 0.00036152 RMS(Int)= 0.01548513 Iteration 10 RMS(Cart)= 0.00034015 RMS(Int)= 0.01506444 Iteration 11 RMS(Cart)= 0.00032076 RMS(Int)= 0.01466809 Iteration 12 RMS(Cart)= 0.00030310 RMS(Int)= 0.01429389 Iteration 13 RMS(Cart)= 0.00028697 RMS(Int)= 0.01393990 Iteration 14 RMS(Cart)= 0.00027218 RMS(Int)= 0.01360441 Iteration 15 RMS(Cart)= 0.00025857 RMS(Int)= 0.01328592 Iteration 16 RMS(Cart)= 0.00024603 RMS(Int)= 0.01298308 Iteration 17 RMS(Cart)= 0.00023443 RMS(Int)= 0.01269471 Iteration 18 RMS(Cart)= 0.00022367 RMS(Int)= 0.01241973 Iteration 19 RMS(Cart)= 0.00021368 RMS(Int)= 0.01215717 Iteration 20 RMS(Cart)= 0.00020438 RMS(Int)= 0.01190618 Iteration 21 RMS(Cart)= 0.00019571 RMS(Int)= 0.01166595 Iteration 22 RMS(Cart)= 0.00018760 RMS(Int)= 0.01143579 Iteration 23 RMS(Cart)= 0.00018001 RMS(Int)= 0.01121503 Iteration 24 RMS(Cart)= 0.00017289 RMS(Int)= 0.01100309 Iteration 25 RMS(Cart)= 0.00016621 RMS(Int)= 0.01079942 Iteration 26 RMS(Cart)= 0.00015992 RMS(Int)= 0.01060353 Iteration 27 RMS(Cart)= 0.00015399 RMS(Int)= 0.01041496 Iteration 28 RMS(Cart)= 0.00014841 RMS(Int)= 0.01023329 Iteration 29 RMS(Cart)= 0.00014313 RMS(Int)= 0.01005813 Iteration 30 RMS(Cart)= 0.00013814 RMS(Int)= 0.00988912 Iteration 31 RMS(Cart)= 0.00013341 RMS(Int)= 0.00972594 Iteration 32 RMS(Cart)= 0.00012893 RMS(Int)= 0.00956826 Iteration 33 RMS(Cart)= 0.00012468 RMS(Int)= 0.00941582 Iteration 34 RMS(Cart)= 0.00012064 RMS(Int)= 0.00926834 Iteration 35 RMS(Cart)= 0.00011681 RMS(Int)= 0.00912557 Iteration 36 RMS(Cart)= 0.00011315 RMS(Int)= 0.00898728 Iteration 37 RMS(Cart)= 0.00010968 RMS(Int)= 0.00885325 Iteration 38 RMS(Cart)= 0.00010636 RMS(Int)= 0.00872329 Iteration 39 RMS(Cart)= 0.00010320 RMS(Int)= 0.00859721 Iteration 40 RMS(Cart)= 0.00010017 RMS(Int)= 0.00847482 Iteration 41 RMS(Cart)= 0.00009729 RMS(Int)= 0.00835596 Iteration 42 RMS(Cart)= 0.00009452 RMS(Int)= 0.00824047 Iteration 43 RMS(Cart)= 0.00009188 RMS(Int)= 0.00812820 Iteration 44 RMS(Cart)= 0.00008935 RMS(Int)= 0.00801901 Iteration 45 RMS(Cart)= 0.00008692 RMS(Int)= 0.00791278 Iteration 46 RMS(Cart)= 0.00008459 RMS(Int)= 0.00780938 Iteration 47 RMS(Cart)= 0.00008236 RMS(Int)= 0.00770868 Iteration 48 RMS(Cart)= 0.00008021 RMS(Int)= 0.00761058 Iteration 49 RMS(Cart)= 0.00007815 RMS(Int)= 0.00751498 Iteration 50 RMS(Cart)= 0.00007617 RMS(Int)= 0.00742176 Iteration 51 RMS(Cart)= 0.00007426 RMS(Int)= 0.00733084 Iteration 52 RMS(Cart)= 0.00007242 RMS(Int)= 0.00724211 Iteration 53 RMS(Cart)= 0.00007065 RMS(Int)= 0.00715551 Iteration 54 RMS(Cart)= 0.00006895 RMS(Int)= 0.00707093 Iteration 55 RMS(Cart)= 0.00006730 RMS(Int)= 0.00698830 Iteration 56 RMS(Cart)= 0.00006572 RMS(Int)= 0.00690754 Iteration 57 RMS(Cart)= 0.00006419 RMS(Int)= 0.00682858 Iteration 58 RMS(Cart)= 0.00006271 RMS(Int)= 0.00675134 Iteration 59 RMS(Cart)= 0.00006128 RMS(Int)= 0.00667574 Iteration 60 RMS(Cart)= 0.00005989 RMS(Int)= 0.00660171 Iteration 61 RMS(Cart)= 0.00005855 RMS(Int)= 0.00652919 Iteration 62 RMS(Cart)= 0.00005726 RMS(Int)= 0.00645808 Iteration 63 RMS(Cart)= 0.00005600 RMS(Int)= 0.00638831 Iteration 64 RMS(Cart)= 0.00005478 RMS(Int)= 0.00631980 Iteration 65 RMS(Cart)= 0.00005347 RMS(Int)= 0.00625246 Iteration 66 RMS(Cart)= 0.00005244 RMS(Int)= 0.00618612 Iteration 67 RMS(Cart)= 0.00005132 RMS(Int)= 0.00612063 Iteration 68 RMS(Cart)= 0.00001642 RMS(Int)= 0.00610068 Iteration 69 RMS(Cart)= 0.00001632 RMS(Int)= 0.00608084 New curvilinear step failed, DQL= 5.44D+00 SP=-2.33D-01. ITry= 2 IFail=1 DXMaxC= 5.93D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00163075 RMS(Int)= 0.01792377 Iteration 2 RMS(Cart)= 0.00050056 RMS(Int)= 0.01730003 Iteration 3 RMS(Cart)= 0.00046101 RMS(Int)= 0.01672651 Iteration 4 RMS(Cart)= 0.00042657 RMS(Int)= 0.01619662 Iteration 5 RMS(Cart)= 0.00039634 RMS(Int)= 0.01570491 Iteration 6 RMS(Cart)= 0.00036962 RMS(Int)= 0.01524691 Iteration 7 RMS(Cart)= 0.00034583 RMS(Int)= 0.01481886 Iteration 8 RMS(Cart)= 0.00032453 RMS(Int)= 0.01441758 Iteration 9 RMS(Cart)= 0.00030535 RMS(Int)= 0.01404037 Iteration 10 RMS(Cart)= 0.00028801 RMS(Int)= 0.01368489 Iteration 11 RMS(Cart)= 0.00027225 RMS(Int)= 0.01334915 Iteration 12 RMS(Cart)= 0.00025787 RMS(Int)= 0.01303137 Iteration 13 RMS(Cart)= 0.00024471 RMS(Int)= 0.01273004 Iteration 14 RMS(Cart)= 0.00023261 RMS(Int)= 0.01244378 Iteration 15 RMS(Cart)= 0.00022148 RMS(Int)= 0.01217140 Iteration 16 RMS(Cart)= 0.00021118 RMS(Int)= 0.01191184 Iteration 17 RMS(Cart)= 0.00020165 RMS(Int)= 0.01166413 Iteration 18 RMS(Cart)= 0.00019280 RMS(Int)= 0.01142743 Iteration 19 RMS(Cart)= 0.00018455 RMS(Int)= 0.01120096 Iteration 20 RMS(Cart)= 0.00017687 RMS(Int)= 0.01098403 Iteration 21 RMS(Cart)= 0.00016969 RMS(Int)= 0.01077600 Iteration 22 RMS(Cart)= 0.00016296 RMS(Int)= 0.01057631 Iteration 23 RMS(Cart)= 0.00015665 RMS(Int)= 0.01038443 Iteration 24 RMS(Cart)= 0.00015073 RMS(Int)= 0.01019988 Iteration 25 RMS(Cart)= 0.00014515 RMS(Int)= 0.01002222 Iteration 26 RMS(Cart)= 0.00013990 RMS(Int)= 0.00985106 Iteration 27 RMS(Cart)= 0.00013494 RMS(Int)= 0.00968603 Iteration 28 RMS(Cart)= 0.00013026 RMS(Int)= 0.00952678 Iteration 29 RMS(Cart)= 0.00012582 RMS(Int)= 0.00937299 Iteration 30 RMS(Cart)= 0.00012163 RMS(Int)= 0.00922439 Iteration 31 RMS(Cart)= 0.00011764 RMS(Int)= 0.00908069 Iteration 32 RMS(Cart)= 0.00011386 RMS(Int)= 0.00894165 Iteration 33 RMS(Cart)= 0.00011027 RMS(Int)= 0.00880704 Iteration 34 RMS(Cart)= 0.00010686 RMS(Int)= 0.00867663 Iteration 35 RMS(Cart)= 0.00010360 RMS(Int)= 0.00855022 Iteration 36 RMS(Cart)= 0.00010050 RMS(Int)= 0.00842763 Iteration 37 RMS(Cart)= 0.00009755 RMS(Int)= 0.00830867 Iteration 38 RMS(Cart)= 0.00009472 RMS(Int)= 0.00819319 Iteration 39 RMS(Cart)= 0.00009203 RMS(Int)= 0.00808102 Iteration 40 RMS(Cart)= 0.00008945 RMS(Int)= 0.00797202 Iteration 41 RMS(Cart)= 0.00008698 RMS(Int)= 0.00786605 Iteration 42 RMS(Cart)= 0.00008461 RMS(Int)= 0.00776298 Iteration 43 RMS(Cart)= 0.00008235 RMS(Int)= 0.00766269 Iteration 44 RMS(Cart)= 0.00008018 RMS(Int)= 0.00756506 Iteration 45 RMS(Cart)= 0.00007809 RMS(Int)= 0.00746999 Iteration 46 RMS(Cart)= 0.00007609 RMS(Int)= 0.00737738 Iteration 47 RMS(Cart)= 0.00007417 RMS(Int)= 0.00728712 Iteration 48 RMS(Cart)= 0.00007232 RMS(Int)= 0.00719912 Iteration 49 RMS(Cart)= 0.00007054 RMS(Int)= 0.00711331 Iteration 50 RMS(Cart)= 0.00006883 RMS(Int)= 0.00702959 Iteration 51 RMS(Cart)= 0.00006718 RMS(Int)= 0.00694788 Iteration 52 RMS(Cart)= 0.00006559 RMS(Int)= 0.00686812 Iteration 53 RMS(Cart)= 0.00006406 RMS(Int)= 0.00679024 Iteration 54 RMS(Cart)= 0.00006259 RMS(Int)= 0.00671415 Iteration 55 RMS(Cart)= 0.00006116 RMS(Int)= 0.00663981 Iteration 56 RMS(Cart)= 0.00005979 RMS(Int)= 0.00656715 Iteration 57 RMS(Cart)= 0.00005846 RMS(Int)= 0.00649611 Iteration 58 RMS(Cart)= 0.00005718 RMS(Int)= 0.00642664 Iteration 59 RMS(Cart)= 0.00005594 RMS(Int)= 0.00635869 Iteration 60 RMS(Cart)= 0.00005474 RMS(Int)= 0.00629220 Iteration 61 RMS(Cart)= 0.00005358 RMS(Int)= 0.00622712 Iteration 62 RMS(Cart)= 0.00005245 RMS(Int)= 0.00616342 Iteration 63 RMS(Cart)= 0.00005137 RMS(Int)= 0.00610104 Iteration 64 RMS(Cart)= 0.00005031 RMS(Int)= 0.00603994 Iteration 65 RMS(Cart)= 0.00004929 RMS(Int)= 0.00598009 Iteration 66 RMS(Cart)= 0.00004831 RMS(Int)= 0.00592145 Iteration 67 RMS(Cart)= 0.00004735 RMS(Int)= 0.00586397 Iteration 68 RMS(Cart)= 0.00004642 RMS(Int)= 0.00580763 Iteration 69 RMS(Cart)= 0.00004552 RMS(Int)= 0.00575239 Iteration 70 RMS(Cart)= 0.00004464 RMS(Int)= 0.00569821 Iteration 71 RMS(Cart)= 0.00004379 RMS(Int)= 0.00564507 Iteration 72 RMS(Cart)= 0.00004297 RMS(Int)= 0.00559293 Iteration 73 RMS(Cart)= 0.00004216 RMS(Int)= 0.00554177 Iteration 74 RMS(Cart)= 0.00004138 RMS(Int)= 0.00549156 Iteration 75 RMS(Cart)= 0.00004063 RMS(Int)= 0.00544227 Iteration 76 RMS(Cart)= 0.00003989 RMS(Int)= 0.00539387 Iteration 77 RMS(Cart)= 0.00003917 RMS(Int)= 0.00534635 Iteration 78 RMS(Cart)= 0.00003848 RMS(Int)= 0.00529967 Iteration 79 RMS(Cart)= 0.00003780 RMS(Int)= 0.00525382 Iteration 80 RMS(Cart)= 0.00003714 RMS(Int)= 0.00520876 Iteration 81 RMS(Cart)= 0.00003650 RMS(Int)= 0.00516449 Iteration 82 RMS(Cart)= 0.00003587 RMS(Int)= 0.00512098 Iteration 83 RMS(Cart)= 0.00003526 RMS(Int)= 0.00507821 Iteration 84 RMS(Cart)= 0.00003467 RMS(Int)= 0.00503617 Iteration 85 RMS(Cart)= 0.00003409 RMS(Int)= 0.00499482 Iteration 86 RMS(Cart)= 0.00003353 RMS(Int)= 0.00495416 Iteration 87 RMS(Cart)= 0.00003297 RMS(Int)= 0.00491416 Iteration 88 RMS(Cart)= 0.00003244 RMS(Int)= 0.00487482 Iteration 89 RMS(Cart)= 0.00003191 RMS(Int)= 0.00483611 Iteration 90 RMS(Cart)= 0.00003140 RMS(Int)= 0.00479802 Iteration 91 RMS(Cart)= 0.00003091 RMS(Int)= 0.00476053 Iteration 92 RMS(Cart)= 0.00003042 RMS(Int)= 0.00472363 Iteration 93 RMS(Cart)= 0.00002994 RMS(Int)= 0.00468731 Iteration 94 RMS(Cart)= 0.00002948 RMS(Int)= 0.00465154 Iteration 95 RMS(Cart)= 0.00002903 RMS(Int)= 0.00461633 Iteration 96 RMS(Cart)= 0.00002859 RMS(Int)= 0.00458165 Iteration 97 RMS(Cart)= 0.00002815 RMS(Int)= 0.00454749 Iteration 98 RMS(Cart)= 0.00002773 RMS(Int)= 0.00451384 Iteration 99 RMS(Cart)= 0.00002732 RMS(Int)= 0.00448069 Iteration100 RMS(Cart)= 0.00002691 RMS(Int)= 0.00444803 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 5.66D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00142690 RMS(Int)= 0.01569907 Iteration 2 RMS(Cart)= 0.00049829 RMS(Int)= 0.01507778 Iteration 3 RMS(Cart)= 0.00044812 RMS(Int)= 0.01452026 Iteration 4 RMS(Cart)= 0.00040594 RMS(Int)= 0.01401617 Iteration 5 RMS(Cart)= 0.00037016 RMS(Int)= 0.01355727 Iteration 6 RMS(Cart)= 0.00033950 RMS(Int)= 0.01313700 Iteration 7 RMS(Cart)= 0.00031300 RMS(Int)= 0.01275004 Iteration 8 RMS(Cart)= 0.00028991 RMS(Int)= 0.01239204 Iteration 9 RMS(Cart)= 0.00026965 RMS(Int)= 0.01205941 Iteration 10 RMS(Cart)= 0.00025174 RMS(Int)= 0.01174918 Iteration 11 RMS(Cart)= 0.00023582 RMS(Int)= 0.01145881 Iteration 12 RMS(Cart)= 0.00022158 RMS(Int)= 0.01118620 Iteration 13 RMS(Cart)= 0.00020879 RMS(Int)= 0.01092951 Iteration 14 RMS(Cart)= 0.00019723 RMS(Int)= 0.01068719 Iteration 15 RMS(Cart)= 0.00018675 RMS(Int)= 0.01045789 Iteration 16 RMS(Cart)= 0.00017721 RMS(Int)= 0.01024044 Iteration 17 RMS(Cart)= 0.00016849 RMS(Int)= 0.01003381 Iteration 18 RMS(Cart)= 0.00016048 RMS(Int)= 0.00983710 Iteration 19 RMS(Cart)= 0.00015311 RMS(Int)= 0.00964950 Iteration 20 RMS(Cart)= 0.00014631 RMS(Int)= 0.00947032 Iteration 21 RMS(Cart)= 0.00014002 RMS(Int)= 0.00929892 Iteration 22 RMS(Cart)= 0.00013418 RMS(Int)= 0.00913474 Iteration 23 RMS(Cart)= 0.00012874 RMS(Int)= 0.00897727 Iteration 24 RMS(Cart)= 0.00012367 RMS(Int)= 0.00882606 Iteration 25 RMS(Cart)= 0.00011893 RMS(Int)= 0.00868069 Iteration 26 RMS(Cart)= 0.00011448 RMS(Int)= 0.00854081 Iteration 27 RMS(Cart)= 0.00011032 RMS(Int)= 0.00840606 Iteration 28 RMS(Cart)= 0.00010641 RMS(Int)= 0.00827613 Iteration 29 RMS(Cart)= 0.00010272 RMS(Int)= 0.00815073 Iteration 30 RMS(Cart)= 0.00009925 RMS(Int)= 0.00802960 Iteration 31 RMS(Cart)= 0.00009597 RMS(Int)= 0.00791250 Iteration 32 RMS(Cart)= 0.00009287 RMS(Int)= 0.00779922 Iteration 33 RMS(Cart)= 0.00008993 RMS(Int)= 0.00768955 Iteration 34 RMS(Cart)= 0.00008714 RMS(Int)= 0.00758330 Iteration 35 RMS(Cart)= 0.00008450 RMS(Int)= 0.00748031 Iteration 36 RMS(Cart)= 0.00008198 RMS(Int)= 0.00738040 Iteration 37 RMS(Cart)= 0.00007959 RMS(Int)= 0.00728342 Iteration 38 RMS(Cart)= 0.00007731 RMS(Int)= 0.00718925 Iteration 39 RMS(Cart)= 0.00007513 RMS(Int)= 0.00709774 Iteration 40 RMS(Cart)= 0.00007306 RMS(Int)= 0.00700878 Iteration 41 RMS(Cart)= 0.00007108 RMS(Int)= 0.00692225 Iteration 42 RMS(Cart)= 0.00006918 RMS(Int)= 0.00683804 Iteration 43 RMS(Cart)= 0.00006736 RMS(Int)= 0.00675605 Iteration 44 RMS(Cart)= 0.00006562 RMS(Int)= 0.00667620 Iteration 45 RMS(Cart)= 0.00006396 RMS(Int)= 0.00659839 Iteration 46 RMS(Cart)= 0.00006236 RMS(Int)= 0.00652253 Iteration 47 RMS(Cart)= 0.00006082 RMS(Int)= 0.00644856 Iteration 48 RMS(Cart)= 0.00005935 RMS(Int)= 0.00637638 Iteration 49 RMS(Cart)= 0.00005793 RMS(Int)= 0.00630595 Iteration 50 RMS(Cart)= 0.00005657 RMS(Int)= 0.00623718 Iteration 51 RMS(Cart)= 0.00005525 RMS(Int)= 0.00617001 Iteration 52 RMS(Cart)= 0.00005399 RMS(Int)= 0.00610439 Iteration 53 RMS(Cart)= 0.00005277 RMS(Int)= 0.00604026 Iteration 54 RMS(Cart)= 0.00005160 RMS(Int)= 0.00597757 Iteration 55 RMS(Cart)= 0.00005046 RMS(Int)= 0.00591626 Iteration 56 RMS(Cart)= 0.00004937 RMS(Int)= 0.00585629 Iteration 57 RMS(Cart)= 0.00004831 RMS(Int)= 0.00579761 Iteration 58 RMS(Cart)= 0.00004729 RMS(Int)= 0.00574017 Iteration 59 RMS(Cart)= 0.00004631 RMS(Int)= 0.00568394 Iteration 60 RMS(Cart)= 0.00004535 RMS(Int)= 0.00562888 Iteration 61 RMS(Cart)= 0.00004443 RMS(Int)= 0.00557494 Iteration 62 RMS(Cart)= 0.00004353 RMS(Int)= 0.00552209 Iteration 63 RMS(Cart)= 0.00004267 RMS(Int)= 0.00547030 Iteration 64 RMS(Cart)= 0.00004183 RMS(Int)= 0.00541953 Iteration 65 RMS(Cart)= 0.00004102 RMS(Int)= 0.00536976 Iteration 66 RMS(Cart)= 0.00004023 RMS(Int)= 0.00532094 Iteration 67 RMS(Cart)= 0.00003946 RMS(Int)= 0.00527306 Iteration 68 RMS(Cart)= 0.00003872 RMS(Int)= 0.00522608 Iteration 69 RMS(Cart)= 0.00003800 RMS(Int)= 0.00517998 Iteration 70 RMS(Cart)= 0.00003730 RMS(Int)= 0.00513473 Iteration 71 RMS(Cart)= 0.00003663 RMS(Int)= 0.00509031 Iteration 72 RMS(Cart)= 0.00003597 RMS(Int)= 0.00504669 Iteration 73 RMS(Cart)= 0.00003533 RMS(Int)= 0.00500385 Iteration 74 RMS(Cart)= 0.00003470 RMS(Int)= 0.00496177 Iteration 75 RMS(Cart)= 0.00003410 RMS(Int)= 0.00492043 Iteration 76 RMS(Cart)= 0.00003351 RMS(Int)= 0.00487981 Iteration 77 RMS(Cart)= 0.00003293 RMS(Int)= 0.00483989 Iteration 78 RMS(Cart)= 0.00003237 RMS(Int)= 0.00480064 Iteration 79 RMS(Cart)= 0.00003183 RMS(Int)= 0.00476206 Iteration 80 RMS(Cart)= 0.00003130 RMS(Int)= 0.00472413 Iteration 81 RMS(Cart)= 0.00003078 RMS(Int)= 0.00468682 Iteration 82 RMS(Cart)= 0.00003028 RMS(Int)= 0.00465012 Iteration 83 RMS(Cart)= 0.00002979 RMS(Int)= 0.00461403 Iteration 84 RMS(Cart)= 0.00002931 RMS(Int)= 0.00457851 Iteration 85 RMS(Cart)= 0.00002885 RMS(Int)= 0.00454356 Iteration 86 RMS(Cart)= 0.00002839 RMS(Int)= 0.00450916 Iteration 87 RMS(Cart)= 0.00002795 RMS(Int)= 0.00447530 Iteration 88 RMS(Cart)= 0.00002752 RMS(Int)= 0.00444197 Iteration 89 RMS(Cart)= 0.00002710 RMS(Int)= 0.00440915 Iteration 90 RMS(Cart)= 0.00002668 RMS(Int)= 0.00437683 Iteration 91 RMS(Cart)= 0.00002628 RMS(Int)= 0.00434500 Iteration 92 RMS(Cart)= 0.00002589 RMS(Int)= 0.00431365 Iteration 93 RMS(Cart)= 0.00002550 RMS(Int)= 0.00428277 Iteration 94 RMS(Cart)= 0.00002513 RMS(Int)= 0.00425234 Iteration 95 RMS(Cart)= 0.00002476 RMS(Int)= 0.00422236 Iteration 96 RMS(Cart)= 0.00002440 RMS(Int)= 0.00419282 Iteration 97 RMS(Cart)= 0.00002405 RMS(Int)= 0.00416370 Iteration 98 RMS(Cart)= 0.00002371 RMS(Int)= 0.00413500 Iteration 99 RMS(Cart)= 0.00002337 RMS(Int)= 0.00410671 Iteration100 RMS(Cart)= 0.00002305 RMS(Int)= 0.00407881 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 4.89D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00174052 RMS(Int)= 0.01275483 Iteration 2 RMS(Cart)= 0.00157917 RMS(Int)= 0.01069851 Iteration 3 RMS(Cart)= 0.00146970 RMS(Int)= 0.00880205 Iteration 4 RMS(Cart)= 0.00139391 RMS(Int)= 0.00701951 Iteration 5 RMS(Cart)= 0.00134135 RMS(Int)= 0.00532194 Iteration 6 RMS(Cart)= 0.00130422 RMS(Int)= 0.00369594 Iteration 7 RMS(Cart)= 0.00127466 RMS(Int)= 0.00215322 Iteration 8 RMS(Cart)= 0.00122695 RMS(Int)= 0.00080322 Iteration 9 RMS(Cart)= 0.00088835 RMS(Int)= 0.00009052 Iteration 10 RMS(Cart)= 0.00002092 RMS(Int)= 0.00005857 Iteration 11 RMS(Cart)= 0.00000032 RMS(Int)= 0.00005857 ITry= 5 IFail=0 DXMaxC= 5.49D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88216 0.00738 0.00000 0.01447 0.00866 2.89082 R2 2.87333 0.00283 0.00000 0.00112 0.00075 2.87407 R3 2.12352 -0.00003 0.00000 -0.00228 -0.00137 2.12215 R4 2.12871 0.00020 0.00000 0.00063 0.00038 2.12909 R5 2.81411 0.00672 0.00000 0.02274 0.01358 2.82769 R6 2.11715 0.00001 0.00000 -0.00115 -0.00069 2.11645 R7 2.90732 -0.00221 0.00000 -0.01055 -0.00630 2.90101 R8 3.12383 -0.00241 0.00000 -0.03188 -0.01905 3.10478 R9 2.81477 0.00199 0.00000 0.00939 0.00565 2.82042 R10 2.12286 -0.00116 0.00000 -0.00221 -0.00132 2.12154 R11 2.87924 0.00031 0.00000 0.00122 0.00069 2.87993 R12 2.19405 0.00189 0.00000 0.00695 0.00417 2.19822 R13 2.11605 -0.00006 0.00000 0.00059 0.00035 2.11640 R14 2.52889 0.00744 0.00000 0.01268 0.00755 2.53644 R15 2.06380 0.00024 0.00000 -0.00023 -0.00014 2.06367 R16 2.06842 0.00035 0.00000 -0.00116 -0.00070 2.06772 R17 2.64079 -0.00089 0.00000 0.00330 0.00198 2.64277 R18 2.85969 -0.00154 0.00000 -0.00214 -0.00130 2.85839 R19 2.30526 0.00000 0.00000 -0.00012 -0.00007 2.30519 R20 2.64344 -0.00003 0.00000 -0.00151 -0.00088 2.64255 R21 2.86193 -0.00008 0.00000 0.00013 0.00009 2.86202 R22 2.30428 0.00039 0.00000 0.00024 0.00015 2.30443 R23 2.91685 0.00128 0.00000 0.00348 0.00205 2.91890 R24 2.11981 -0.00008 0.00000 0.00143 0.00086 2.12067 R25 2.11577 -0.00014 0.00000 0.00030 0.00018 2.11594 A1 2.04483 -0.00348 0.00000 -0.02080 -0.01238 2.03245 A2 1.88324 0.00063 0.00000 0.00267 0.00163 1.88487 A3 1.86252 0.00213 0.00000 0.01189 0.00707 1.86959 A4 1.86927 0.00201 0.00000 0.02117 0.01270 1.88197 A5 1.92581 0.00015 0.00000 -0.00175 -0.00108 1.92473 A6 1.87120 -0.00139 0.00000 -0.01349 -0.00809 1.86311 A7 1.87047 0.00030 0.00000 0.00465 0.00280 1.87326 A8 1.91927 -0.00029 0.00000 -0.00368 -0.00221 1.91706 A9 1.88816 0.00162 0.00000 0.01125 0.00673 1.89489 A10 1.97313 0.00052 0.00000 -0.00552 -0.00331 1.96982 A11 1.89638 -0.00224 0.00000 -0.01542 -0.00924 1.88714 A12 1.91415 0.00013 0.00000 0.00923 0.00551 1.91967 A13 1.90075 0.00155 0.00000 0.00503 0.00309 1.90384 A14 1.96416 -0.00146 0.00000 -0.01442 -0.00869 1.95547 A15 1.85922 0.00035 0.00000 0.00621 0.00368 1.86290 A16 1.90055 0.00062 0.00000 0.02395 0.01434 1.91488 A17 1.94313 -0.00171 0.00000 -0.01577 -0.00946 1.93367 A18 1.89648 0.00057 0.00000 -0.00623 -0.00368 1.89280 A19 1.75181 0.00362 0.00000 0.02523 0.01503 1.76684 A20 3.13235 0.00662 0.00000 0.01373 0.00837 3.14072 A21 1.81155 -0.00156 0.00000 0.00840 0.00509 1.81664 A22 1.39570 -0.00787 0.00000 -0.03312 -0.02034 1.37536 A23 1.46364 0.00441 0.00000 0.02001 0.01201 1.47565 A24 1.95541 0.00020 0.00000 0.00994 0.00589 1.96130 A25 2.11038 -0.00023 0.00000 -0.00758 -0.00451 2.10586 A26 2.21691 0.00002 0.00000 -0.00225 -0.00132 2.21560 A27 2.00861 -0.00199 0.00000 -0.01331 -0.00798 2.00063 A28 2.08279 0.00083 0.00000 0.00583 0.00350 2.08628 A29 2.19142 0.00116 0.00000 0.00744 0.00446 2.19589 A30 1.93742 0.00025 0.00000 0.00052 0.00023 1.93766 A31 2.02212 0.00027 0.00000 -0.00360 -0.00214 2.01999 A32 2.32332 -0.00052 0.00000 0.00341 0.00207 2.32539 A33 1.91253 -0.00031 0.00000 -0.00024 -0.00019 1.91233 A34 1.93453 0.00086 0.00000 0.00230 0.00135 1.93587 A35 2.02152 -0.00036 0.00000 0.00011 0.00008 2.02161 A36 2.32647 -0.00050 0.00000 -0.00237 -0.00141 2.32506 A37 1.97719 -0.00044 0.00000 0.00476 0.00288 1.98006 A38 1.90354 0.00214 0.00000 0.01223 0.00727 1.91081 A39 1.93306 -0.00098 0.00000 -0.00197 -0.00114 1.93191 A40 1.81696 -0.00147 0.00000 -0.00134 -0.00084 1.81613 A41 1.88131 0.00042 0.00000 -0.00502 -0.00303 1.87828 A42 1.94946 0.00031 0.00000 -0.00905 -0.00541 1.94405 A43 1.96896 -0.00142 0.00000 0.00040 0.00028 1.96924 A44 1.88772 -0.00011 0.00000 -0.00509 -0.00307 1.88465 A45 1.90798 0.00100 0.00000 0.01349 0.00808 1.91606 A46 1.81465 0.00076 0.00000 0.00257 0.00149 1.81614 A47 1.91777 -0.00019 0.00000 -0.00267 -0.00161 1.91615 A48 1.96621 -0.00012 0.00000 -0.00975 -0.00582 1.96039 A49 3.56336 0.00206 0.00000 0.03363 0.02012 3.58349 A50 1.71949 0.00235 0.00000 0.00135 0.00075 1.72024 D1 -0.97981 0.00071 0.00000 0.00785 0.00467 -0.97514 D2 -3.13093 0.00005 0.00000 0.01389 0.00829 -3.12264 D3 1.06209 -0.00092 0.00000 -0.00198 -0.00122 1.06087 D4 1.12972 0.00148 0.00000 0.02359 0.01416 1.14388 D5 -1.02140 0.00082 0.00000 0.02963 0.01778 -1.00362 D6 -3.11157 -0.00015 0.00000 0.01376 0.00827 -3.10330 D7 3.13581 0.00123 0.00000 0.01518 0.00911 -3.13827 D8 0.98469 0.00058 0.00000 0.02122 0.01273 0.99742 D9 -1.10548 -0.00040 0.00000 0.00535 0.00322 -1.10226 D10 -0.00799 0.00019 0.00000 0.00332 0.00202 -0.00597 D11 2.25741 0.00041 0.00000 0.13112 0.07867 2.33607 D12 -2.12483 0.00012 0.00000 -0.00287 -0.00169 -2.12652 D13 0.14057 0.00034 0.00000 0.12493 0.07496 0.21552 D14 2.12724 0.00055 0.00000 0.00211 0.00131 2.12855 D15 -1.89055 0.00077 0.00000 0.12991 0.07796 -1.81259 D16 1.00951 -0.00069 0.00000 -0.01150 -0.00694 1.00257 D17 -2.10083 -0.00021 0.00000 -0.01497 -0.00902 -2.10985 D18 3.12703 -0.00052 0.00000 -0.01635 -0.00985 3.11719 D19 0.01669 -0.00004 0.00000 -0.01981 -0.01192 0.00477 D20 -1.02697 -0.00160 0.00000 -0.01924 -0.01155 -1.03852 D21 2.14587 -0.00112 0.00000 -0.02271 -0.01363 2.13224 D22 1.04700 0.00092 0.00000 -0.00748 -0.00448 1.04252 D23 -0.95023 0.00084 0.00000 -0.00771 -0.00457 -0.95480 D24 -3.09688 0.00043 0.00000 -0.00087 -0.00047 -3.09735 D25 3.07210 0.00096 0.00000 -0.00413 -0.00251 3.06959 D26 1.07488 0.00088 0.00000 -0.00436 -0.00261 1.07227 D27 -1.07177 0.00048 0.00000 0.00247 0.00149 -1.07028 D28 -1.04639 0.00022 0.00000 -0.01518 -0.00915 -1.05554 D29 -3.04361 0.00014 0.00000 -0.01541 -0.00925 -3.05286 D30 1.09292 -0.00027 0.00000 -0.00858 -0.00515 1.08777 D31 0.98539 0.00173 0.00000 0.00372 0.00217 0.98756 D32 -0.73410 -0.00062 0.00000 0.00237 0.00142 -0.73268 D33 -2.14899 -0.00343 0.00000 -0.00771 -0.00440 -2.15339 D34 3.09451 0.00263 0.00000 0.02806 0.01672 3.11123 D35 1.37502 0.00028 0.00000 0.02671 0.01597 1.39099 D36 -0.03988 -0.00253 0.00000 0.01662 0.01015 -0.02972 D37 -1.11213 0.00272 0.00000 0.01620 0.00964 -1.10249 D38 -2.83162 0.00037 0.00000 0.01485 0.00889 -2.82273 D39 2.03667 -0.00244 0.00000 0.00476 0.00307 2.03974 D40 -1.05903 -0.00038 0.00000 -0.00170 -0.00100 -1.06003 D41 2.05504 -0.00033 0.00000 -0.00283 -0.00169 2.05336 D42 3.07645 0.00005 0.00000 -0.00224 -0.00138 3.07507 D43 -0.09266 0.00010 0.00000 -0.00337 -0.00207 -0.09473 D44 0.98585 0.00000 0.00000 -0.00024 -0.00015 0.98570 D45 -2.18326 0.00005 0.00000 -0.00137 -0.00084 -2.18410 D46 -0.78634 -0.00065 0.00000 -0.03312 -0.01984 -0.80618 D47 1.22830 -0.00136 0.00000 -0.02415 -0.01447 1.21383 D48 -2.90261 -0.00017 0.00000 -0.02852 -0.01709 -2.91970 D49 -2.85630 -0.00179 0.00000 -0.03427 -0.02056 -2.87687 D50 -0.84166 -0.00250 0.00000 -0.02530 -0.01519 -0.85686 D51 1.31061 -0.00131 0.00000 -0.02967 -0.01782 1.29279 D52 1.33387 -0.00188 0.00000 -0.05018 -0.03011 1.30376 D53 -2.93467 -0.00259 0.00000 -0.04122 -0.02474 -2.95941 D54 -0.78240 -0.00139 0.00000 -0.04559 -0.02737 -0.80976 D55 -0.01019 0.00037 0.00000 0.01195 0.00713 -0.00306 D56 -3.12229 0.00033 0.00000 0.01322 0.00791 -3.11438 D57 3.09782 -0.00015 0.00000 0.01558 0.00931 3.10713 D58 -0.01428 -0.00019 0.00000 0.01685 0.01008 -0.00419 D59 -0.04997 0.00048 0.00000 0.03133 0.01881 -0.03116 D60 3.06817 0.00044 0.00000 0.04365 0.02619 3.09436 D61 -1.93222 -0.00028 0.00000 -0.03066 -0.01838 -1.95060 D62 0.10877 -0.00065 0.00000 -0.03500 -0.02101 0.08776 D63 2.21714 -0.00045 0.00000 -0.04637 -0.02782 2.18932 D64 1.23828 -0.00024 0.00000 -0.04571 -0.02741 1.21087 D65 -3.00392 -0.00062 0.00000 -0.05005 -0.03004 -3.03396 D66 -0.89554 -0.00041 0.00000 -0.06142 -0.03685 -0.93240 D67 -0.03377 -0.00011 0.00000 -0.01403 -0.00843 -0.04221 D68 -3.14129 0.00002 0.00000 -0.01484 -0.00892 3.13297 D69 2.16468 0.00101 0.00000 0.00819 0.00487 2.16955 D70 0.09917 -0.00042 0.00000 -0.00818 -0.00488 0.09428 D71 -1.97336 -0.00022 0.00000 0.00521 0.00312 -1.97024 D72 -1.01906 0.00087 0.00000 0.00928 0.00553 -1.01353 D73 -3.08457 -0.00057 0.00000 -0.00708 -0.00422 -3.08879 D74 1.12608 -0.00037 0.00000 0.00630 0.00378 1.12987 D75 -0.13794 -0.00038 0.00000 0.01316 0.00790 -0.13004 D76 -2.23475 0.00091 0.00000 0.01378 0.00826 -2.22649 D77 1.97291 0.00073 0.00000 0.02044 0.01227 1.98518 D78 1.97745 -0.00064 0.00000 0.02414 0.01450 1.99195 D79 -0.11936 0.00065 0.00000 0.02477 0.01486 -0.10450 D80 -2.19488 0.00047 0.00000 0.03142 0.01886 -2.17602 D81 -2.28042 -0.00084 0.00000 0.01318 0.00793 -2.27249 D82 1.90596 0.00045 0.00000 0.01381 0.00829 1.91425 D83 -0.16957 0.00027 0.00000 0.02047 0.01230 -0.15727 Item Value Threshold Converged? Maximum Force 0.007866 0.000450 NO RMS Force 0.001760 0.000300 NO Maximum Displacement 0.054900 0.001800 NO RMS Displacement 0.012240 0.001200 NO Predicted change in Energy=-1.130276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.168462 0.636602 1.189322 2 6 0 1.415088 1.302490 -0.165638 3 6 0 1.502174 -1.221957 -0.366440 4 6 0 1.198951 -0.883809 1.212515 5 1 0 1.950159 1.007149 1.905393 6 1 0 0.176470 1.013103 1.568230 7 1 0 2.240359 -0.964769 1.724433 8 1 0 1.221967 -2.003381 1.230394 9 6 0 2.729801 0.801926 -0.675562 10 6 0 2.761753 -0.535911 -0.779187 11 1 0 1.594102 -2.325562 -0.550806 12 1 0 1.387902 2.416390 -0.052311 13 1 0 3.543790 1.496717 -0.892930 14 1 0 3.619238 -1.132608 -1.104644 15 6 0 -1.071102 1.213176 -0.672943 16 8 0 -1.801114 0.071102 -0.328655 17 6 0 -1.025863 -1.068761 -0.563519 18 6 0 0.314088 -0.697114 -1.163654 19 6 0 0.320089 0.847319 -1.140566 20 1 0 0.336594 -1.090758 -2.214317 21 1 0 0.507519 1.287059 -2.153111 22 8 0 -1.662676 2.273990 -0.560000 23 8 0 -1.552271 -2.134611 -0.291635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529754 0.000000 3 C 2.446631 2.533918 0.000000 4 C 1.520894 2.593439 1.642981 0.000000 5 H 1.122992 2.159328 3.214161 2.149445 0.000000 6 H 1.126664 2.150400 3.239743 2.184096 1.805460 7 H 1.999924 3.064948 2.232222 1.163247 2.001355 8 H 2.640845 3.593743 1.799727 1.119951 3.170043 9 C 2.437807 1.496348 2.387201 2.958046 2.703939 10 C 2.790769 2.360014 1.492502 2.555437 3.201044 11 H 3.461738 3.652830 1.122669 2.311730 4.155316 12 H 2.181158 1.119979 3.653670 3.539322 2.476832 13 H 3.273798 2.257885 3.440433 3.949439 3.257291 14 H 3.794560 3.416096 2.243856 3.359897 4.052740 15 C 2.969194 2.538992 3.556060 3.620143 3.977220 16 O 3.382665 3.447731 3.547554 3.505346 4.465333 17 C 3.285693 3.426279 2.540331 2.852771 4.388808 18 C 2.836415 2.491316 1.523995 2.542443 3.873021 19 C 2.488476 1.535151 2.505693 3.050605 3.458401 20 H 3.906473 3.329845 2.188707 3.539726 4.896612 21 H 3.468688 2.184941 3.236772 4.064257 4.316366 22 O 3.708977 3.251456 4.719681 4.615454 4.553639 23 O 4.156350 4.542550 3.188756 3.375826 5.192745 6 7 8 9 10 6 H 0.000000 7 H 2.862868 0.000000 8 H 3.210354 1.536200 0.000000 9 C 3.405686 3.020056 3.711600 0.000000 10 C 3.820144 2.593046 2.926230 1.342224 0.000000 11 H 4.200795 2.728758 1.847960 3.329648 2.149051 12 H 2.462303 3.913532 4.605132 2.189892 3.336449 13 H 4.198813 3.822098 4.706384 1.092045 2.180847 14 H 4.858084 3.151691 3.457969 2.172010 1.094189 15 C 2.572803 4.632130 4.384871 3.823088 4.214424 16 O 2.897650 4.649914 3.984110 4.602569 4.625062 17 C 3.213116 3.989204 3.023968 4.197266 3.830990 18 C 3.225983 3.481840 2.874377 2.884619 2.482916 19 C 2.717662 3.896064 3.815930 2.454588 2.829424 20 H 4.331227 4.376522 3.671893 3.417230 2.872082 21 H 3.746068 4.807163 4.773420 2.712387 3.208186 22 O 3.082476 5.562542 5.461005 4.634025 5.245871 23 O 4.044224 4.451640 3.167048 5.206418 4.626484 11 12 13 14 15 11 H 0.000000 12 H 4.772538 0.000000 13 H 4.304434 2.490038 0.000000 14 H 2.414757 4.322227 2.638914 0.000000 15 C 4.431805 2.807064 4.628825 5.261973 0.000000 16 O 4.161832 3.968194 5.560466 5.606361 1.398493 17 C 2.905844 4.270114 5.250897 4.676949 2.285007 18 C 2.160061 3.475926 3.913715 3.334240 2.410136 19 C 3.469596 2.187808 3.297770 3.847828 1.512593 20 H 2.423497 4.252011 4.327493 3.465383 3.108947 21 H 4.098668 2.542405 3.294078 4.078831 2.165272 22 O 5.635829 3.095812 5.274683 6.308737 1.219853 23 O 3.162799 5.423422 6.286329 5.330056 3.403615 16 17 18 19 20 16 O 0.000000 17 C 1.398379 0.000000 18 C 2.400303 1.514514 0.000000 19 C 2.400253 2.411625 1.544617 0.000000 20 H 3.078219 2.140538 1.122209 2.215706 0.000000 21 H 3.183862 3.229234 2.225620 1.119710 2.384738 22 O 2.219324 3.402870 3.619316 2.510738 4.249161 23 O 2.220015 1.219452 2.511993 3.621923 2.890354 21 22 23 21 H 0.000000 22 O 2.867365 0.000000 23 O 4.406320 4.418141 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915935 -0.560566 1.455271 2 6 0 -0.983941 -1.332084 0.136073 3 6 0 -1.236870 1.158544 -0.255772 4 6 0 -1.060075 0.950753 1.364399 5 1 0 -1.732413 -0.944241 2.124053 6 1 0 0.060811 -0.830775 1.947537 7 1 0 -2.148286 0.981921 1.774238 8 1 0 -1.166850 2.063637 1.298230 9 6 0 -2.277833 -0.972911 -0.524150 10 6 0 -2.398040 0.348321 -0.727773 11 1 0 -1.391794 2.236681 -0.527808 12 1 0 -0.885831 -2.430325 0.332531 13 1 0 -3.014417 -1.743334 -0.761751 14 1 0 -3.262466 0.851815 -1.171069 15 6 0 1.525736 -1.078196 -0.152962 16 8 0 2.134107 0.138778 0.170521 17 6 0 1.302874 1.195065 -0.215186 18 6 0 0.056510 0.678749 -0.903479 19 6 0 0.161815 -0.856319 -0.768127 20 1 0 0.104456 0.999060 -1.977935 21 1 0 0.103638 -1.375557 -1.758459 22 8 0 2.180318 -2.078585 0.089495 23 8 0 1.721539 2.315181 0.023818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2981762 0.9026985 0.6734399 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 475.1224424359 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004558 0.000330 0.000859 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) = -0.413393707796E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047963053 -0.001186846 0.036032221 2 6 -0.002659533 0.001848756 -0.001071659 3 6 0.000472878 -0.001591534 0.000029160 4 6 0.114704363 0.001844527 -0.078514381 5 1 -0.000594170 0.000793032 0.000137180 6 1 0.000203847 -0.000434847 0.000631568 7 1 0.000178212 0.000185868 0.000643172 8 1 -0.066716702 -0.001117093 0.044681713 9 6 -0.000107653 0.000543362 -0.001996778 10 6 -0.000035810 -0.001960387 -0.000959083 11 1 -0.000652841 0.000037213 0.001546887 12 1 0.000471720 -0.000113607 0.000518218 13 1 -0.000118369 0.000130192 -0.000318589 14 1 0.000001874 -0.000022340 -0.000068177 15 6 0.000246972 -0.001084285 0.001010505 16 8 0.000243842 0.000883915 -0.001140401 17 6 0.000837266 -0.000072114 -0.000406597 18 6 0.000014439 0.000821223 -0.001105851 19 6 0.000266649 0.000654835 0.000221535 20 1 0.001566215 0.000401138 0.000007049 21 1 -0.000804217 -0.000387582 -0.000163986 22 8 0.000613945 0.000298013 0.000274019 23 8 -0.000169874 -0.000471439 0.000012274 ------------------------------------------------------------------- Cartesian Forces: Max 0.114704363 RMS 0.020647132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002770907 RMS 0.000578613 Search for a saddle point. Step number 71 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 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.04006 0.00206 0.00947 0.01244 0.01467 Eigenvalues --- 0.01682 0.01861 0.02259 0.02770 0.03151 Eigenvalues --- 0.03233 0.03772 0.03871 0.04235 0.04313 Eigenvalues --- 0.04679 0.04953 0.05099 0.05213 0.05330 Eigenvalues --- 0.05983 0.06459 0.06823 0.07478 0.08018 Eigenvalues --- 0.08476 0.09101 0.09942 0.10503 0.10616 Eigenvalues --- 0.11779 0.12780 0.13565 0.14829 0.17251 Eigenvalues --- 0.17501 0.18974 0.23230 0.25663 0.28424 Eigenvalues --- 0.29419 0.31355 0.32354 0.32556 0.33251 Eigenvalues --- 0.35162 0.36362 0.37879 0.37947 0.38191 Eigenvalues --- 0.39152 0.39820 0.40228 0.40618 0.41760 Eigenvalues --- 0.41991 0.43113 0.44109 0.48697 0.61723 Eigenvalues --- 0.78042 1.34255 1.35469 Eigenvectors required to have negative eigenvalues: D11 D15 D13 A20 D39 1 0.45113 0.36841 0.36010 -0.33786 0.23788 D36 A22 D33 A23 A50 1 0.22453 0.21653 0.21066 -0.20410 -0.09733 RFO step: Lambda0=1.083017461D-05 Lambda=-5.19262432D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152612 RMS(Int)= 0.43238890 Iteration 2 RMS(Cart)= 0.01381938 RMS(Int)= 0.42768873 Iteration 3 RMS(Cart)= 0.00018445 RMS(Int)= 0.40199131 Iteration 4 RMS(Cart)= 0.00013869 RMS(Int)= 0.37476261 Iteration 5 RMS(Cart)= 0.00015327 RMS(Int)= 0.35065240 Iteration 6 RMS(Cart)= 0.00010496 RMS(Int)= 0.33984318 Iteration 7 RMS(Cart)= 0.00003911 RMS(Int)= 0.33674796 Iteration 8 RMS(Cart)= 0.00003230 RMS(Int)= 0.33425925 Iteration 9 RMS(Cart)= 0.00003004 RMS(Int)= 0.33196830 Iteration 10 RMS(Cart)= 0.00002903 RMS(Int)= 0.32976277 Iteration 11 RMS(Cart)= 0.00002855 RMS(Int)= 0.32759203 Iteration 12 RMS(Cart)= 0.00002836 RMS(Int)= 0.32542349 Iteration 13 RMS(Cart)= 0.00002835 RMS(Int)= 0.32322730 Iteration 14 RMS(Cart)= 0.00002847 RMS(Int)= 0.32096479 Iteration 15 RMS(Cart)= 0.00002875 RMS(Int)= 0.31856722 Iteration 16 RMS(Cart)= 0.00002946 RMS(Int)= 0.31585209 Iteration 17 RMS(Cart)= 0.00002991 RMS(Int)= 0.31207073 Iteration 18 RMS(Cart)= 0.00003170 RMS(Int)= 0.11213142 Iteration 19 RMS(Cart)= 0.00007743 RMS(Int)= 0.32065610 Iteration 20 RMS(Cart)= 0.00002625 RMS(Int)= 0.31784956 Iteration 21 RMS(Cart)= 0.00002858 RMS(Int)= 0.31308654 Iteration 22 RMS(Cart)= 0.00002985 RMS(Int)= 0.11752132 Iteration 23 RMS(Cart)= 0.00010192 RMS(Int)= 0.31514206 Iteration 24 RMS(Cart)= 0.00003291 RMS(Int)= 0.31232264 Iteration 25 RMS(Cart)= 0.00003519 RMS(Int)= 0.30759809 Iteration 26 RMS(Cart)= 0.00003487 RMS(Int)= 0.12261686 Iteration 27 RMS(Cart)= 0.00010099 RMS(Int)= 0.31002344 Iteration 28 RMS(Cart)= 0.00003786 RMS(Int)= 0.30688599 Iteration 29 RMS(Cart)= 0.00003853 RMS(Int)= 0.29887072 Iteration 30 RMS(Cart)= 0.00004300 RMS(Int)= 0.13344661 Iteration 31 RMS(Cart)= 0.00009411 RMS(Int)= 0.29854865 Iteration 32 RMS(Cart)= 0.00004765 RMS(Int)= 0.29047343 Iteration 33 RMS(Cart)= 0.00005222 RMS(Int)= 0.14183540 Iteration 34 RMS(Cart)= 0.00008191 RMS(Int)= 0.28950904 Iteration 35 RMS(Cart)= 0.00004854 RMS(Int)= 0.12790126 Iteration 36 RMS(Cart)= 0.00001817 RMS(Int)= 0.30436523 Iteration 37 RMS(Cart)= 0.00003603 RMS(Int)= 0.12752147 Iteration 38 RMS(Cart)= 0.00009667 RMS(Int)= 0.30485822 Iteration 39 RMS(Cart)= 0.00004222 RMS(Int)= 0.30073474 Iteration 40 RMS(Cart)= 0.00004343 RMS(Int)= 0.12737997 Iteration 41 RMS(Cart)= 0.00009489 RMS(Int)= 0.30529116 Iteration 42 RMS(Cart)= 0.00004243 RMS(Int)= 0.30167795 Iteration 43 RMS(Cart)= 0.00004312 RMS(Int)= 0.10006890 Iteration 44 RMS(Cart)= 0.00000042 RMS(Int)= 0.09332790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89082 0.00277 0.00000 0.00182 0.00250 2.89332 R2 2.87407 0.00073 0.00000 -0.00119 -0.00208 2.87199 R3 2.12215 -0.00006 0.00000 -0.00007 -0.00008 2.12207 R4 2.12909 -0.00011 0.00000 -0.00045 -0.00045 2.12864 R5 2.82769 0.00120 0.00000 0.00312 0.00242 2.83010 R6 2.11645 -0.00007 0.00000 -0.00030 -0.00030 2.11616 R7 2.90101 -0.00114 0.00000 -0.00341 -0.00190 2.89911 R8 3.10478 0.00127 0.00000 0.00125 -0.00011 3.10467 R9 2.82042 -0.00034 0.00000 -0.00123 -0.00115 2.81927 R10 2.12154 -0.00034 0.00000 -0.00090 -0.00090 2.12063 R11 2.87993 0.00002 0.00000 0.00331 0.00295 2.88289 R12 2.19822 0.00043 0.00000 0.00040 0.00040 2.19862 R13 2.11640 0.00046 0.00000 0.00165 0.00166 2.11806 R14 2.53644 0.00144 0.00000 0.00167 0.00089 2.53733 R15 2.06367 0.00006 0.00000 0.00005 0.00005 2.06371 R16 2.06772 0.00003 0.00000 -0.00022 -0.00022 2.06750 R17 2.64277 -0.00107 0.00000 -0.00164 -0.00122 2.64154 R18 2.85839 -0.00111 0.00000 -0.00077 -0.00079 2.85760 R19 2.30519 -0.00001 0.00000 0.00011 0.00010 2.30529 R20 2.64255 0.00020 0.00000 0.00014 0.00046 2.64301 R21 2.86202 -0.00054 0.00000 -0.00168 -0.00186 2.86016 R22 2.30443 0.00049 0.00000 0.00012 0.00012 2.30455 R23 2.91890 0.00005 0.00000 -0.00035 0.00097 2.91987 R24 2.12067 -0.00012 0.00000 -0.00001 -0.00001 2.12065 R25 2.11594 -0.00014 0.00000 0.00026 0.00026 2.11620 A1 2.03245 -0.00069 0.00000 -0.00327 -0.00494 2.02751 A2 1.88487 0.00010 0.00000 -0.00284 -0.00133 1.88354 A3 1.86959 0.00063 0.00000 0.00698 0.00637 1.87596 A4 1.88197 0.00072 0.00000 0.00624 0.00744 1.88941 A5 1.92473 -0.00029 0.00000 -0.00224 -0.00237 1.92236 A6 1.86311 -0.00048 0.00000 -0.00534 -0.00547 1.85764 A7 1.87326 0.00035 0.00000 0.00217 0.00310 1.87637 A8 1.91706 -0.00038 0.00000 -0.00321 -0.00355 1.91351 A9 1.89489 0.00102 0.00000 0.00442 0.00394 1.89883 A10 1.96982 0.00029 0.00000 -0.00055 -0.00085 1.96897 A11 1.88714 -0.00145 0.00000 -0.00603 -0.00658 1.88057 A12 1.91967 0.00021 0.00000 0.00336 0.00408 1.92375 A13 1.90384 0.00090 0.00000 -0.00176 -0.00097 1.90287 A14 1.95547 -0.00072 0.00000 -0.00976 -0.00918 1.94628 A15 1.86290 0.00056 0.00000 0.01354 0.01157 1.87447 A16 1.91488 0.00028 0.00000 0.00740 0.00646 1.92134 A17 1.93367 -0.00146 0.00000 -0.01195 -0.01179 1.92188 A18 1.89280 0.00038 0.00000 0.00227 0.00369 1.89649 A19 1.76684 0.00041 0.00000 0.00407 0.00619 1.77303 A20 3.14072 0.00127 0.00000 0.01511 0.00086 3.14158 A21 1.81664 0.00028 0.00000 0.00354 0.00338 1.82003 A22 1.37536 -0.00129 0.00000 -0.01461 -0.00678 1.36858 A23 1.47565 0.00088 0.00000 0.00933 0.00151 1.47717 A24 1.96130 0.00022 0.00000 0.00298 0.00294 1.96424 A25 2.10586 -0.00019 0.00000 -0.00186 -0.00185 2.10401 A26 2.21560 -0.00004 0.00000 -0.00104 -0.00102 2.21458 A27 2.00063 -0.00036 0.00000 -0.00272 -0.00202 1.99861 A28 2.08628 0.00017 0.00000 0.00160 0.00125 2.08753 A29 2.19589 0.00018 0.00000 0.00134 0.00095 2.19684 A30 1.93766 0.00011 0.00000 0.00011 0.00001 1.93767 A31 2.01999 0.00057 0.00000 0.00158 0.00162 2.02161 A32 2.32539 -0.00069 0.00000 -0.00171 -0.00166 2.32374 A33 1.91233 -0.00003 0.00000 0.00026 0.00062 1.91295 A34 1.93587 0.00007 0.00000 0.00059 0.00026 1.93613 A35 2.02161 0.00007 0.00000 -0.00044 -0.00027 2.02133 A36 2.32506 -0.00014 0.00000 -0.00013 0.00003 2.32509 A37 1.98006 -0.00031 0.00000 -0.00096 -0.00054 1.97952 A38 1.91081 0.00068 0.00000 0.00157 0.00072 1.91153 A39 1.93191 -0.00043 0.00000 -0.00355 -0.00331 1.92860 A40 1.81613 -0.00048 0.00000 0.00003 0.00024 1.81636 A41 1.87828 0.00035 0.00000 0.00427 0.00423 1.88251 A42 1.94405 0.00019 0.00000 -0.00115 -0.00110 1.94295 A43 1.96924 -0.00048 0.00000 0.00173 0.00209 1.97133 A44 1.88465 -0.00001 0.00000 0.00126 0.00163 1.88628 A45 1.91606 0.00025 0.00000 0.00096 0.00066 1.91673 A46 1.81614 0.00036 0.00000 0.00118 0.00083 1.81697 A47 1.91615 -0.00005 0.00000 -0.00271 -0.00260 1.91356 A48 1.96039 -0.00007 0.00000 -0.00241 -0.00260 1.95779 A49 3.58349 0.00069 0.00000 0.00761 0.00957 3.59306 A50 1.72024 0.00043 0.00000 0.00616 0.00179 1.72203 D1 -0.97514 0.00027 0.00000 0.00508 0.00347 -0.97167 D2 -3.12264 -0.00007 0.00000 0.00634 0.00471 -3.11792 D3 1.06087 -0.00072 0.00000 0.00144 -0.00056 1.06031 D4 1.14388 0.00082 0.00000 0.00881 0.00879 1.15267 D5 -1.00362 0.00048 0.00000 0.01006 0.01004 -0.99358 D6 -3.10330 -0.00017 0.00000 0.00517 0.00477 -3.09853 D7 -3.13827 0.00063 0.00000 0.00472 0.00498 -3.13330 D8 0.99742 0.00029 0.00000 0.00597 0.00622 1.00363 D9 -1.10226 -0.00036 0.00000 0.00108 0.00095 -1.10132 D10 -0.00597 0.00049 0.00000 -0.00244 0.00034 -0.00563 D11 2.33607 0.00009 0.00000 -0.00448 0.67398 3.01005 D12 -2.12652 0.00027 0.00000 -0.00137 -0.00034 -2.12686 D13 0.21552 -0.00013 0.00000 -0.00341 0.67330 0.88883 D14 2.12855 0.00058 0.00000 0.00266 0.00326 2.13181 D15 -1.81259 0.00019 0.00000 0.00062 0.67690 -1.13570 D16 1.00257 -0.00045 0.00000 -0.00493 -0.00536 0.99721 D17 -2.10985 -0.00006 0.00000 -0.00780 -0.00768 -2.11753 D18 3.11719 -0.00051 0.00000 -0.00781 -0.00822 3.10897 D19 0.00477 -0.00012 0.00000 -0.01068 -0.01054 -0.00577 D20 -1.03852 -0.00108 0.00000 -0.00814 -0.00820 -1.04673 D21 2.13224 -0.00069 0.00000 -0.01101 -0.01052 2.12172 D22 1.04252 0.00030 0.00000 -0.00956 -0.01016 1.03236 D23 -0.95480 0.00013 0.00000 -0.01271 -0.01332 -0.96812 D24 -3.09735 0.00007 0.00000 -0.01114 -0.01157 -3.10892 D25 3.06959 0.00048 0.00000 -0.00788 -0.00795 3.06164 D26 1.07227 0.00031 0.00000 -0.01103 -0.01111 1.06116 D27 -1.07028 0.00025 0.00000 -0.00946 -0.00935 -1.07964 D28 -1.05554 0.00002 0.00000 -0.01038 -0.01073 -1.06627 D29 -3.05286 -0.00015 0.00000 -0.01353 -0.01389 -3.06675 D30 1.08777 -0.00021 0.00000 -0.01196 -0.01213 1.07564 D31 0.98756 -0.00011 0.00000 0.00355 0.00010 0.98766 D32 -0.73268 -0.00054 0.00000 -0.00260 -0.00169 -0.73437 D33 -2.15339 -0.00104 0.00000 -0.00749 -0.00054 -2.15393 D34 3.11123 0.00040 0.00000 0.00529 0.00158 3.11281 D35 1.39099 -0.00004 0.00000 -0.00087 -0.00021 1.39078 D36 -0.02972 -0.00053 0.00000 -0.00575 0.00094 -0.02878 D37 -1.10249 0.00081 0.00000 0.01101 0.00807 -1.09442 D38 -2.82273 0.00038 0.00000 0.00485 0.00628 -2.81645 D39 2.03974 -0.00012 0.00000 -0.00003 0.00743 2.04718 D40 -1.06003 -0.00002 0.00000 -0.00357 -0.00177 -1.06180 D41 2.05336 -0.00005 0.00000 0.00447 0.00589 2.05925 D42 3.07507 0.00010 0.00000 0.00493 0.00611 3.08118 D43 -0.09473 0.00007 0.00000 0.01297 0.01378 -0.08095 D44 0.98570 0.00036 0.00000 0.00489 0.00485 0.99055 D45 -2.18410 0.00033 0.00000 0.01293 0.01252 -2.17159 D46 -0.80618 -0.00038 0.00000 -0.02417 -0.02390 -0.83008 D47 1.21383 -0.00072 0.00000 -0.02367 -0.02347 1.19037 D48 -2.91970 -0.00030 0.00000 -0.02642 -0.02657 -2.94628 D49 -2.87687 -0.00100 0.00000 -0.02355 -0.02308 -2.89994 D50 -0.85686 -0.00134 0.00000 -0.02306 -0.02264 -0.87949 D51 1.29279 -0.00092 0.00000 -0.02581 -0.02575 1.26705 D52 1.30376 -0.00070 0.00000 -0.02682 -0.02616 1.27760 D53 -2.95941 -0.00104 0.00000 -0.02633 -0.02572 -2.98513 D54 -0.80976 -0.00062 0.00000 -0.02908 -0.02883 -0.83859 D55 -0.00306 0.00029 0.00000 0.00688 0.00761 0.00455 D56 -3.11438 0.00032 0.00000 -0.00175 -0.00062 -3.11500 D57 3.10713 -0.00013 0.00000 0.00995 0.01009 3.11722 D58 -0.00419 -0.00010 0.00000 0.00132 0.00187 -0.00233 D59 -0.03116 0.00040 0.00000 0.01250 0.01243 -0.01872 D60 3.09436 0.00023 0.00000 0.01152 0.01138 3.10574 D61 -1.95060 -0.00042 0.00000 -0.02204 -0.02234 -1.97294 D62 0.08776 -0.00046 0.00000 -0.01898 -0.01886 0.06890 D63 2.18932 -0.00036 0.00000 -0.02251 -0.02275 2.16657 D64 1.21087 -0.00022 0.00000 -0.02088 -0.02108 1.18979 D65 -3.03396 -0.00025 0.00000 -0.01782 -0.01760 -3.05156 D66 -0.93240 -0.00016 0.00000 -0.02135 -0.02149 -0.95389 D67 -0.04221 -0.00018 0.00000 -0.00026 -0.00032 -0.04253 D68 3.13297 -0.00017 0.00000 -0.00073 -0.00087 3.13210 D69 2.16955 0.00020 0.00000 -0.01000 -0.01055 2.15900 D70 0.09428 -0.00015 0.00000 -0.01142 -0.01128 0.08300 D71 -1.97024 -0.00029 0.00000 -0.01207 -0.01207 -1.98231 D72 -1.01353 0.00020 0.00000 -0.00943 -0.00988 -1.02341 D73 -3.08879 -0.00016 0.00000 -0.01085 -0.01061 -3.09941 D74 1.12987 -0.00030 0.00000 -0.01149 -0.01140 1.11847 D75 -0.13004 0.00026 0.00000 0.02096 0.02103 -0.10901 D76 -2.22649 0.00063 0.00000 0.01774 0.01740 -2.20909 D77 1.98518 0.00051 0.00000 0.02149 0.02132 2.00650 D78 1.99195 -0.00003 0.00000 0.02065 0.02090 2.01284 D79 -0.10450 0.00035 0.00000 0.01743 0.01726 -0.08724 D80 -2.17602 0.00023 0.00000 0.02119 0.02119 -2.15483 D81 -2.27249 0.00021 0.00000 0.02513 0.02546 -2.24702 D82 1.91425 0.00058 0.00000 0.02191 0.02183 1.93608 D83 -0.15727 0.00046 0.00000 0.02567 0.02576 -0.13151 Item Value Threshold Converged? Maximum Force 0.002771 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.096338 0.001800 NO RMS Displacement 0.015414 0.001200 NO Predicted change in Energy= 1.650125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174652 0.646104 1.196848 2 6 0 1.415886 1.303685 -0.164621 3 6 0 1.496832 -1.223712 -0.356213 4 6 0 1.202595 -0.873228 1.221690 5 1 0 1.958369 1.024002 1.906779 6 1 0 0.185971 1.022265 1.583952 7 1 0 2.244586 -0.954506 1.732848 8 1 0 1.223202 -1.993717 1.240026 9 6 0 2.724742 0.794900 -0.685119 10 6 0 2.755961 -0.544161 -0.778769 11 1 0 1.581353 -2.330190 -0.523177 12 1 0 1.396478 2.417776 -0.053152 13 1 0 3.536084 1.487444 -0.919054 14 1 0 3.609191 -1.143953 -1.109283 15 6 0 -1.072713 1.207024 -0.661525 16 8 0 -1.806240 0.059680 -0.346071 17 6 0 -1.028398 -1.076625 -0.590853 18 6 0 0.317971 -0.696175 -1.168197 19 6 0 0.318047 0.848593 -1.134796 20 1 0 0.362214 -1.081563 -2.221219 21 1 0 0.497468 1.293201 -2.146818 22 8 0 -1.660373 2.267470 -0.526294 23 8 0 -1.558398 -2.146533 -0.342615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531080 0.000000 3 C 2.451940 2.535941 0.000000 4 C 1.519792 2.589653 1.642922 0.000000 5 H 1.122952 2.159446 3.222789 2.154071 0.000000 6 H 1.126427 2.156246 3.244536 2.181205 1.801559 7 H 1.998501 3.063750 2.235126 1.163458 2.006655 8 H 2.640620 3.589292 1.793254 1.120828 3.176736 9 C 2.442687 1.497627 2.385527 2.955588 2.712517 10 C 2.796485 2.363792 1.491894 2.554029 3.210522 11 H 3.461533 3.655268 1.122191 2.304507 4.159018 12 H 2.179571 1.119822 3.655455 3.534618 2.469749 13 H 3.280435 2.257914 3.438853 3.949776 3.269449 14 H 3.801253 3.419635 2.244000 3.361313 4.064710 15 C 2.969651 2.539563 3.550247 3.612613 3.977077 16 O 3.407375 3.458694 3.543653 3.518704 4.491940 17 C 3.319202 3.438325 2.540370 2.881669 4.423978 18 C 2.851149 2.492393 1.525558 2.554500 3.886565 19 C 2.492255 1.534144 2.508021 3.049609 3.460144 20 H 3.915108 3.321028 2.187650 3.550108 4.901172 21 H 3.472379 2.184653 3.246513 4.066628 4.317215 22 O 3.692616 3.243926 4.710119 4.595217 4.534462 23 O 4.199801 4.558733 3.191584 3.419274 5.242109 6 7 8 9 10 6 H 0.000000 7 H 2.857917 0.000000 8 H 3.207847 1.538200 0.000000 9 C 3.412585 3.022835 3.706371 0.000000 10 C 3.826354 2.595786 2.919947 1.342695 0.000000 11 H 4.198338 2.724341 1.830402 3.331629 2.152888 12 H 2.468378 3.909139 4.600392 2.190296 3.338830 13 H 4.207694 3.829317 4.704203 1.092070 2.180755 14 H 4.864612 3.158440 3.454604 2.172859 1.094071 15 C 2.580812 4.627063 4.373999 3.819826 4.211786 16 O 2.936063 4.664726 3.988692 4.602749 4.622285 17 C 3.257271 4.015835 3.043498 4.194944 3.826252 18 C 3.247274 3.492084 2.881423 2.872145 2.473572 19 C 2.727489 3.896935 3.812848 2.448933 2.830184 20 H 4.351607 4.381110 3.681514 3.385596 2.845960 21 H 3.753543 4.812112 4.775064 2.710281 3.216869 22 O 3.068006 5.543785 5.439908 4.628491 5.241471 23 O 4.098264 4.493458 3.203967 5.207171 4.622934 11 12 13 14 15 11 H 0.000000 12 H 4.774754 0.000000 13 H 4.307205 2.488618 0.000000 14 H 2.421322 4.324052 2.639277 0.000000 15 C 4.424374 2.816548 4.624496 5.258118 0.000000 16 O 4.149533 3.987959 5.559428 5.599831 1.397845 17 C 2.895998 4.287189 5.245633 4.666962 2.285172 18 C 2.163837 3.478964 3.896988 3.322064 2.410992 19 C 3.474863 2.189818 3.287923 3.847404 1.512175 20 H 2.434895 4.244478 4.285893 3.432660 3.119182 21 H 4.115820 2.540930 3.283035 4.086443 2.163098 22 O 5.625590 3.096901 5.269333 6.304442 1.219908 23 O 3.150297 5.444997 6.284251 5.319485 3.403518 16 17 18 19 20 16 O 0.000000 17 C 1.398623 0.000000 18 C 2.399891 1.513532 0.000000 19 C 2.399388 2.411484 1.545128 0.000000 20 H 3.085581 2.142877 1.122202 2.215349 0.000000 21 H 3.173536 3.219529 2.224305 1.119847 2.379776 22 O 2.219930 3.403899 3.620645 2.509509 4.263760 23 O 2.220093 1.219518 2.511152 3.622067 2.889994 21 22 23 21 H 0.000000 22 O 2.869073 0.000000 23 O 4.394713 4.418999 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934139 -0.592833 1.450262 2 6 0 -0.997887 -1.329647 0.109647 3 6 0 -1.222728 1.174024 -0.225132 4 6 0 -1.062441 0.920340 1.390153 5 1 0 -1.757575 -0.990059 2.102324 6 1 0 0.034091 -0.880525 1.948861 7 1 0 -2.152552 0.953249 1.795381 8 1 0 -1.157063 2.036287 1.345839 9 6 0 -2.279580 -0.938402 -0.558989 10 6 0 -2.387887 0.389273 -0.727446 11 1 0 -1.361768 2.262748 -0.458928 12 1 0 -0.917583 -2.433124 0.282535 13 1 0 -3.017680 -1.696002 -0.830775 14 1 0 -3.241586 0.911908 -1.169082 15 6 0 1.515954 -1.084042 -0.154291 16 8 0 2.139421 0.125215 0.166578 17 6 0 1.317545 1.191776 -0.211723 18 6 0 0.061593 0.691633 -0.892326 19 6 0 0.158007 -0.846060 -0.775593 20 1 0 0.095908 1.022454 -1.964109 21 1 0 0.107664 -1.349728 -1.774514 22 8 0 2.154794 -2.093443 0.093031 23 8 0 1.750475 2.306529 0.027280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2949420 0.9011026 0.6732390 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 474.9192348586 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.006768 0.001331 0.004178 Ang= -0.92 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) = -0.416816759131E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047683246 -0.000986894 0.033998588 2 6 -0.001782650 0.000999110 -0.000599879 3 6 0.000247855 -0.000118213 -0.000041259 4 6 0.113580813 0.000703881 -0.078402991 5 1 -0.000237390 0.000124788 0.000048963 6 1 -0.000036240 -0.000026137 -0.000031068 7 1 0.000156414 0.000048242 0.000174797 8 1 -0.066554094 -0.000539486 0.045846035 9 6 0.000085156 0.000479897 -0.000979235 10 6 0.000350115 -0.001039054 -0.001125155 11 1 -0.000491685 -0.000049628 0.000321100 12 1 0.000274224 -0.000046727 0.000197468 13 1 -0.000032250 0.000099495 -0.000144364 14 1 0.000111684 0.000038382 0.000016564 15 6 0.000375387 -0.000781564 0.000698767 16 8 -0.000072033 0.000538645 -0.000711247 17 6 0.000431921 -0.000046771 -0.000408919 18 6 0.000294848 0.000427667 0.000359923 19 6 0.000050846 0.000346342 0.000420035 20 1 0.001295148 0.000270277 0.000151041 21 1 -0.000652867 -0.000266481 -0.000165533 22 8 0.000379563 0.000152746 0.000311382 23 8 -0.000091521 -0.000328516 0.000064989 ------------------------------------------------------------------- Cartesian Forces: Max 0.113580813 RMS 0.020509804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054324978 RMS 0.005994474 Search for a saddle point. Step number 72 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 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.05352 0.00180 0.00972 0.01231 0.01471 Eigenvalues --- 0.01717 0.01832 0.02223 0.02787 0.03147 Eigenvalues --- 0.03237 0.03762 0.03846 0.04235 0.04289 Eigenvalues --- 0.04701 0.04950 0.05132 0.05207 0.05352 Eigenvalues --- 0.05968 0.06482 0.07166 0.07507 0.08303 Eigenvalues --- 0.08456 0.09321 0.10501 0.10600 0.10629 Eigenvalues --- 0.11849 0.12742 0.13521 0.14739 0.17272 Eigenvalues --- 0.17540 0.19077 0.23238 0.25643 0.28259 Eigenvalues --- 0.29627 0.31386 0.32299 0.32544 0.33266 Eigenvalues --- 0.35144 0.36317 0.37869 0.37937 0.38189 Eigenvalues --- 0.39160 0.39819 0.40229 0.40611 0.41762 Eigenvalues --- 0.41993 0.43117 0.44121 0.48706 0.61676 Eigenvalues --- 0.78063 1.34254 1.35469 Eigenvectors required to have negative eigenvalues: D11 A20 D13 D15 A22 1 0.46664 -0.43581 0.40132 0.39427 0.37223 A23 D14 D12 D39 D7 1 -0.13361 -0.09810 -0.09105 0.08516 0.08001 RFO step: Lambda0=2.610638288D-02 Lambda=-2.86030304D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01625648 RMS(Int)= 0.05913038 Iteration 2 RMS(Cart)= 0.00607770 RMS(Int)= 0.04911399 Iteration 3 RMS(Cart)= 0.00069406 RMS(Int)= 0.02166319 Iteration 4 RMS(Cart)= 0.00057197 RMS(Int)= 0.00126311 Iteration 5 RMS(Cart)= 0.00019141 RMS(Int)= 0.00120475 Iteration 6 RMS(Cart)= 0.00001439 RMS(Int)= 0.00120466 Iteration 7 RMS(Cart)= 0.00000008 RMS(Int)= 0.00120466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89332 0.00433 0.00000 0.00459 0.00417 2.89749 R2 2.87199 -0.00392 0.00000 0.00275 0.00334 2.87533 R3 2.12207 -0.00009 0.00000 0.00073 0.00073 2.12280 R4 2.12864 0.00001 0.00000 -0.00233 -0.00233 2.12631 R5 2.83010 0.00176 0.00000 0.00266 0.00164 2.83174 R6 2.11616 -0.00003 0.00000 0.00052 0.00052 2.11667 R7 2.89911 0.00173 0.00000 -0.00157 -0.00106 2.89805 R8 3.10467 -0.00546 0.00000 -0.00491 -0.00400 3.10067 R9 2.81927 0.00037 0.00000 -0.00004 0.00008 2.81935 R10 2.12063 -0.00004 0.00000 -0.00021 -0.00021 2.12043 R11 2.88289 -0.00124 0.00000 -0.00186 -0.00214 2.88074 R12 2.19862 0.00021 0.00000 -0.00037 -0.00037 2.19825 R13 2.11806 0.00007 0.00000 0.00089 0.00089 2.11895 R14 2.53733 0.00203 0.00000 0.00209 0.00096 2.53829 R15 2.06371 0.00007 0.00000 -0.00021 -0.00021 2.06351 R16 2.06750 0.00006 0.00000 0.00010 0.00010 2.06760 R17 2.64154 -0.00026 0.00000 -0.00015 0.00008 2.64162 R18 2.85760 -0.00086 0.00000 -0.00126 -0.00122 2.85637 R19 2.30529 -0.00002 0.00000 0.00020 0.00020 2.30549 R20 2.64301 0.00052 0.00000 -0.00070 -0.00058 2.64244 R21 2.86016 -0.00027 0.00000 0.00229 0.00216 2.86232 R22 2.30455 0.00034 0.00000 0.00026 0.00026 2.30482 R23 2.91987 0.00270 0.00000 -0.00020 0.00007 2.91993 R24 2.12065 -0.00018 0.00000 -0.00108 -0.00108 2.11957 R25 2.11620 -0.00006 0.00000 -0.00005 -0.00005 2.11615 A1 2.02751 -0.00801 0.00000 -0.01202 -0.01136 2.01615 A2 1.88354 0.00317 0.00000 -0.01093 -0.01067 1.87287 A3 1.87596 0.00148 0.00000 0.01001 0.00928 1.88524 A4 1.88941 0.00309 0.00000 -0.00333 -0.00339 1.88602 A5 1.92236 0.00178 0.00000 0.01101 0.01047 1.93283 A6 1.85764 -0.00104 0.00000 0.00638 0.00651 1.86414 A7 1.87637 0.00208 0.00000 -0.00658 -0.00642 1.86995 A8 1.91351 -0.00141 0.00000 -0.00287 -0.00260 1.91091 A9 1.89883 0.00030 0.00000 0.00995 0.00933 1.90816 A10 1.96897 0.00014 0.00000 0.00071 0.00036 1.96932 A11 1.88057 -0.00245 0.00000 0.00294 0.00322 1.88379 A12 1.92375 0.00136 0.00000 -0.00367 -0.00345 1.92030 A13 1.90287 -0.00069 0.00000 0.00969 0.01083 1.91370 A14 1.94628 0.00292 0.00000 0.00099 0.00066 1.94695 A15 1.87447 -0.00403 0.00000 -0.02286 -0.02354 1.85093 A16 1.92134 -0.00046 0.00000 -0.00363 -0.00442 1.91692 A17 1.92188 0.00056 0.00000 0.01127 0.01122 1.93310 A18 1.89649 0.00163 0.00000 0.00434 0.00502 1.90151 A19 1.77303 0.01034 0.00000 0.00920 0.00726 1.78029 A20 3.14158 -0.05432 0.00000 -0.02483 -0.01910 3.12248 A21 1.82003 -0.00343 0.00000 0.00638 0.00767 1.82770 A22 1.36858 0.04355 0.00000 0.01543 0.00850 1.37707 A23 1.47717 -0.01401 0.00000 -0.00327 -0.00613 1.47103 A24 1.96424 0.00114 0.00000 -0.00179 -0.00229 1.96194 A25 2.10401 -0.00068 0.00000 0.00008 0.00031 2.10432 A26 2.21458 -0.00048 0.00000 0.00142 0.00164 2.21622 A27 1.99861 -0.00029 0.00000 -0.00046 0.00015 1.99877 A28 2.08753 0.00028 0.00000 0.00034 0.00004 2.08757 A29 2.19684 0.00000 0.00000 0.00015 -0.00016 2.19667 A30 1.93767 0.00003 0.00000 -0.00013 -0.00016 1.93751 A31 2.02161 0.00030 0.00000 -0.00054 -0.00052 2.02109 A32 2.32374 -0.00034 0.00000 0.00063 0.00064 2.32438 A33 1.91295 0.00042 0.00000 -0.00104 -0.00096 1.91199 A34 1.93613 0.00011 0.00000 0.00153 0.00125 1.93738 A35 2.02133 0.00003 0.00000 -0.00027 -0.00013 2.02120 A36 2.32509 -0.00013 0.00000 -0.00122 -0.00108 2.32401 A37 1.97952 0.00079 0.00000 -0.00513 -0.00514 1.97438 A38 1.91153 -0.00035 0.00000 -0.00274 -0.00327 1.90825 A39 1.92860 -0.00070 0.00000 0.00550 0.00585 1.93446 A40 1.81636 -0.00069 0.00000 -0.00277 -0.00245 1.81391 A41 1.88251 0.00029 0.00000 -0.00116 -0.00120 1.88131 A42 1.94295 0.00073 0.00000 0.00602 0.00588 1.94883 A43 1.97133 -0.00094 0.00000 -0.00636 -0.00585 1.96548 A44 1.88628 0.00111 0.00000 0.00157 0.00154 1.88782 A45 1.91673 0.00026 0.00000 -0.00026 -0.00055 1.91618 A46 1.81697 0.00012 0.00000 0.00117 0.00086 1.81783 A47 1.91356 0.00024 0.00000 0.00326 0.00327 1.91683 A48 1.95779 -0.00084 0.00000 0.00057 0.00071 1.95849 A49 3.59306 0.00691 0.00000 0.01558 0.01493 3.60799 A50 1.72203 -0.00552 0.00000 -0.00261 -0.00513 1.71690 D1 -0.97167 -0.00081 0.00000 -0.04303 -0.04404 -1.01570 D2 -3.11792 -0.00144 0.00000 -0.03801 -0.03891 3.12636 D3 1.06031 -0.00243 0.00000 -0.03791 -0.03885 1.02146 D4 1.15267 0.00022 0.00000 -0.06409 -0.06405 1.08863 D5 -0.99358 -0.00041 0.00000 -0.05908 -0.05892 -1.05250 D6 -3.09853 -0.00140 0.00000 -0.05898 -0.05886 3.12579 D7 -3.13330 0.00132 0.00000 -0.05708 -0.05720 3.09269 D8 1.00363 0.00069 0.00000 -0.05207 -0.05207 0.95156 D9 -1.10132 -0.00030 0.00000 -0.05197 -0.05201 -1.15333 D10 -0.00563 0.00285 0.00000 0.04948 0.05118 0.04555 D11 3.01005 0.00120 0.00000 -0.42504 -0.42421 2.58584 D12 -2.12686 0.00180 0.00000 0.07466 0.07524 -2.05162 D13 0.88883 0.00015 0.00000 -0.39986 -0.40015 0.48867 D14 2.13181 0.00031 0.00000 0.06291 0.06362 2.19543 D15 -1.13570 -0.00134 0.00000 -0.41161 -0.41177 -1.54747 D16 0.99721 -0.00009 0.00000 0.01019 0.00956 1.00677 D17 -2.11753 0.00083 0.00000 0.02060 0.02028 -2.09725 D18 3.10897 -0.00035 0.00000 0.00258 0.00221 3.11117 D19 -0.00577 0.00057 0.00000 0.01298 0.01292 0.00715 D20 -1.04673 -0.00025 0.00000 0.00045 0.00033 -1.04640 D21 2.12172 0.00067 0.00000 0.01086 0.01105 2.13277 D22 1.03236 -0.00115 0.00000 0.00471 0.00465 1.03700 D23 -0.96812 -0.00147 0.00000 0.00584 0.00589 -0.96223 D24 -3.10892 -0.00130 0.00000 0.00429 0.00439 -3.10453 D25 3.06164 0.00014 0.00000 0.00375 0.00375 3.06539 D26 1.06116 -0.00018 0.00000 0.00488 0.00499 1.06616 D27 -1.07964 -0.00001 0.00000 0.00333 0.00349 -1.07615 D28 -1.06627 -0.00043 0.00000 0.00425 0.00412 -1.06215 D29 -3.06675 -0.00075 0.00000 0.00537 0.00537 -3.06138 D30 1.07564 -0.00059 0.00000 0.00382 0.00386 1.07950 D31 0.98766 -0.00389 0.00000 -0.03395 -0.03628 0.95138 D32 -0.73437 0.00164 0.00000 -0.03135 -0.03115 -0.76552 D33 -2.15393 0.00308 0.00000 -0.03077 -0.02527 -2.17919 D34 3.11281 -0.00303 0.00000 -0.03131 -0.03403 3.07878 D35 1.39078 0.00249 0.00000 -0.02870 -0.02890 1.36188 D36 -0.02878 0.00393 0.00000 -0.02812 -0.02302 -0.05179 D37 -1.09442 -0.00188 0.00000 -0.03970 -0.04204 -1.13646 D38 -2.81645 0.00364 0.00000 -0.03709 -0.03691 -2.85336 D39 2.04718 0.00508 0.00000 -0.03651 -0.03103 2.01615 D40 -1.06180 0.00439 0.00000 0.00693 0.00736 -1.05444 D41 2.05925 0.00391 0.00000 0.00881 0.00897 2.06822 D42 3.08118 0.00151 0.00000 0.00169 0.00229 3.08348 D43 -0.08095 0.00102 0.00000 0.00357 0.00390 -0.07705 D44 0.99055 -0.00057 0.00000 -0.00851 -0.00824 0.98231 D45 -2.17159 -0.00105 0.00000 -0.00663 -0.00663 -2.17822 D46 -0.83008 -0.00207 0.00000 0.02423 0.02495 -0.80513 D47 1.19037 -0.00269 0.00000 0.01591 0.01674 1.20710 D48 -2.94628 -0.00248 0.00000 0.02529 0.02583 -2.92045 D49 -2.89994 0.00081 0.00000 0.01976 0.01971 -2.88023 D50 -0.87949 0.00019 0.00000 0.01144 0.01149 -0.86800 D51 1.26705 0.00040 0.00000 0.02082 0.02059 1.28763 D52 1.27760 0.00001 0.00000 0.01463 0.01503 1.29263 D53 -2.98513 -0.00061 0.00000 0.00631 0.00681 -2.97832 D54 -0.83859 -0.00040 0.00000 0.01569 0.01591 -0.82268 D55 0.00455 0.00183 0.00000 0.00444 0.00456 0.00910 D56 -3.11500 0.00235 0.00000 0.00242 0.00283 -3.11218 D57 3.11722 0.00084 0.00000 -0.00679 -0.00703 3.11019 D58 -0.00233 0.00135 0.00000 -0.00881 -0.00876 -0.01108 D59 -0.01872 0.00008 0.00000 -0.01947 -0.01943 -0.03816 D60 3.10574 -0.00016 0.00000 -0.02133 -0.02131 3.08443 D61 -1.97294 -0.00093 0.00000 0.02117 0.02114 -1.95180 D62 0.06890 0.00001 0.00000 0.02059 0.02058 0.08948 D63 2.16657 -0.00079 0.00000 0.02354 0.02353 2.19010 D64 1.18979 -0.00064 0.00000 0.02348 0.02347 1.21326 D65 -3.05156 0.00030 0.00000 0.02290 0.02291 -3.02865 D66 -0.95389 -0.00050 0.00000 0.02585 0.02586 -0.92803 D67 -0.04253 -0.00020 0.00000 0.00996 0.00993 -0.03261 D68 3.13210 -0.00032 0.00000 0.00914 0.00904 3.14114 D69 2.15900 -0.00032 0.00000 -0.00482 -0.00518 2.15381 D70 0.08300 0.00014 0.00000 0.00295 0.00297 0.08597 D71 -1.98231 -0.00048 0.00000 -0.00203 -0.00199 -1.98430 D72 -1.02341 -0.00017 0.00000 -0.00375 -0.00405 -1.02746 D73 -3.09941 0.00028 0.00000 0.00401 0.00411 -3.09530 D74 1.11847 -0.00034 0.00000 -0.00097 -0.00085 1.11762 D75 -0.10901 -0.00093 0.00000 -0.01040 -0.00995 -0.11895 D76 -2.20909 -0.00045 0.00000 -0.00441 -0.00437 -2.21346 D77 2.00650 -0.00039 0.00000 -0.00930 -0.00915 1.99735 D78 2.01284 -0.00058 0.00000 -0.01942 -0.01903 1.99382 D79 -0.08724 -0.00010 0.00000 -0.01343 -0.01345 -0.10068 D80 -2.15483 -0.00004 0.00000 -0.01832 -0.01823 -2.17306 D81 -2.24702 -0.00029 0.00000 -0.01950 -0.01904 -2.26607 D82 1.93608 0.00019 0.00000 -0.01351 -0.01346 1.92261 D83 -0.13151 0.00025 0.00000 -0.01840 -0.01825 -0.14976 Item Value Threshold Converged? Maximum Force 0.054325 0.000450 NO RMS Force 0.005994 0.000300 NO Maximum Displacement 0.097253 0.001800 NO RMS Displacement 0.021526 0.001200 NO Predicted change in Energy=-2.626872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180130 0.647724 1.198260 2 6 0 1.409513 1.304367 -0.168186 3 6 0 1.504199 -1.219851 -0.367928 4 6 0 1.172134 -0.873813 1.201222 5 1 0 2.005375 0.992987 1.877709 6 1 0 0.219333 1.052121 1.621811 7 1 0 2.193122 -0.976861 1.749078 8 1 0 1.174424 -1.994893 1.223211 9 6 0 2.725666 0.805627 -0.682459 10 6 0 2.764198 -0.533682 -0.777136 11 1 0 1.601278 -2.325226 -0.534630 12 1 0 1.380293 2.418543 -0.056957 13 1 0 3.536766 1.503197 -0.901294 14 1 0 3.623190 -1.128876 -1.101153 15 6 0 -1.072389 1.202912 -0.667314 16 8 0 -1.795605 0.056835 -0.324457 17 6 0 -1.019417 -1.078818 -0.575691 18 6 0 0.319455 -0.699835 -1.174049 19 6 0 0.317363 0.844992 -1.141867 20 1 0 0.348716 -1.091988 -2.224484 21 1 0 0.499633 1.289757 -2.153279 22 8 0 -1.668146 2.261228 -0.551253 23 8 0 -1.543749 -2.148664 -0.314789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533288 0.000000 3 C 2.458822 2.533879 0.000000 4 C 1.521560 2.583814 1.640806 0.000000 5 H 1.123338 2.153531 3.192291 2.153339 0.000000 6 H 1.125194 2.164311 3.282042 2.189508 1.805250 7 H 1.992192 3.081225 2.239504 1.163264 1.982951 8 H 2.642741 3.588366 1.800324 1.121298 3.169586 9 C 2.439410 1.498492 2.386100 2.963484 2.666156 10 C 2.794133 2.363137 1.491937 2.562081 3.155112 11 H 3.466800 3.653081 1.122082 2.303031 4.122283 12 H 2.179779 1.120096 3.653761 3.530716 2.483117 13 H 3.270122 2.258802 3.439593 3.957554 3.213772 14 H 3.796333 3.419278 2.244107 3.372486 3.999156 15 C 2.976985 2.533625 3.549397 3.583587 3.999230 16 O 3.394527 3.442897 3.538435 3.464286 4.491477 17 C 3.311474 3.427147 2.536079 2.828842 4.411453 18 C 2.860861 2.493354 1.524423 2.529672 3.875720 19 C 2.501894 1.533581 2.504224 3.029024 3.462532 20 H 3.928489 3.331092 2.190500 3.530026 4.890770 21 H 3.479669 2.183733 3.239562 4.047959 4.313259 22 O 3.711720 3.245660 4.713311 4.578956 4.582908 23 O 4.186719 4.546061 3.186770 3.361481 5.222385 6 7 8 9 10 6 H 0.000000 7 H 2.833515 0.000000 8 H 3.217976 1.533190 0.000000 9 C 3.413521 3.061575 3.725700 0.000000 10 C 3.840059 2.627602 2.943451 1.343204 0.000000 11 H 4.238689 2.717295 1.838839 3.329916 2.149609 12 H 2.456257 3.930804 4.599960 2.191525 3.339084 13 H 4.192242 3.870470 4.725549 1.091960 2.182007 14 H 4.874168 3.192494 3.485557 2.173282 1.094125 15 C 2.632750 4.610198 4.341452 3.818807 4.212745 16 O 2.972966 4.612810 3.927586 4.596819 4.620112 17 C 3.302184 3.966782 2.981305 4.193826 3.827989 18 C 3.300940 3.483109 2.855696 2.880612 2.482321 19 C 2.773161 3.898100 3.793822 2.452046 2.832097 20 H 4.405443 4.382270 3.658364 3.410084 2.870727 21 H 3.792933 4.820151 4.758671 2.711626 3.216668 22 O 3.121974 5.539507 5.416963 4.630505 5.244828 23 O 4.135686 4.426836 3.126908 5.204894 4.623888 11 12 13 14 15 11 H 0.000000 12 H 4.772877 0.000000 13 H 4.305505 2.490209 0.000000 14 H 2.416677 4.324941 2.641064 0.000000 15 C 4.428754 2.804629 4.624849 5.260600 0.000000 16 O 4.154179 3.966807 5.555078 5.601116 1.397887 17 C 2.902286 4.273082 5.247059 4.672517 2.284183 18 C 2.166523 3.478154 3.908815 3.332275 2.411318 19 C 3.473824 2.186988 3.294794 3.850494 1.511528 20 H 2.438318 4.252782 4.318504 3.461995 3.116229 21 H 4.111173 2.538561 3.291991 4.088198 2.164922 22 O 5.632493 3.092258 5.271456 6.308203 1.220012 23 O 3.157642 5.429170 6.284243 5.324997 3.402869 16 17 18 19 20 16 O 0.000000 17 C 1.398318 0.000000 18 C 2.401632 1.514675 0.000000 19 C 2.398746 2.410099 1.545163 0.000000 20 H 3.086748 2.142541 1.121630 2.219219 0.000000 21 H 3.183207 3.225902 2.224821 1.119819 2.387583 22 O 2.219692 3.402551 3.620266 2.509342 4.255760 23 O 2.219853 1.219657 2.511765 3.620741 2.888758 21 22 23 21 H 0.000000 22 O 2.865224 0.000000 23 O 4.402067 4.417979 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934452 -0.577886 1.460765 2 6 0 -0.993226 -1.326307 0.123834 3 6 0 -1.225386 1.169959 -0.243993 4 6 0 -1.021323 0.938327 1.367512 5 1 0 -1.796815 -0.938476 2.083816 6 1 0 0.005575 -0.891158 1.993937 7 1 0 -2.093679 1.003419 1.813605 8 1 0 -1.095320 2.056074 1.317752 9 6 0 -2.283688 -0.948372 -0.537490 10 6 0 -2.396298 0.377551 -0.720365 11 1 0 -1.374870 2.254754 -0.488821 12 1 0 -0.905412 -2.427667 0.307983 13 1 0 -3.025731 -1.710745 -0.783535 14 1 0 -3.256371 0.893501 -1.157604 15 6 0 1.513466 -1.085937 -0.155412 16 8 0 2.128667 0.124367 0.177425 17 6 0 1.310453 1.188441 -0.214451 18 6 0 0.059850 0.685744 -0.905483 19 6 0 0.154892 -0.850956 -0.774909 20 1 0 0.105077 1.013749 -1.977128 21 1 0 0.096418 -1.364663 -1.768227 22 8 0 2.160288 -2.093002 0.080954 23 8 0 1.740470 2.304614 0.023892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960118 0.9042450 0.6747943 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 475.1223663721 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003281 -0.001635 0.000194 Ang= 0.42 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) = -0.419829147765E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046199311 -0.001258543 0.028737411 2 6 -0.001981278 0.002269640 0.000339331 3 6 0.000013575 -0.000282360 0.001954139 4 6 0.116312647 -0.000805047 -0.071848256 5 1 -0.001004939 0.000480329 0.000700511 6 1 -0.000056002 -0.000541449 -0.000533494 7 1 0.000799135 -0.000642245 -0.000279956 8 1 -0.067868518 0.000622706 0.043058052 9 6 -0.000560347 -0.000423396 -0.000434022 10 6 -0.000763506 -0.000051593 -0.001184789 11 1 -0.000666693 -0.000105626 0.000432214 12 1 0.000528709 -0.000050424 0.000070452 13 1 -0.000160630 0.000078401 -0.000474729 14 1 0.000017930 0.000024655 0.000051664 15 6 -0.000383079 -0.000645479 0.000704385 16 8 -0.000205964 0.000560438 -0.001280873 17 6 0.000469394 -0.000589799 -0.000256019 18 6 -0.000182575 0.000966772 -0.000637042 19 6 0.000541386 0.000291832 0.000581027 20 1 0.001557485 0.000613291 -0.000067867 21 1 -0.000773704 -0.000313129 -0.000142043 22 8 0.000629648 0.000113184 0.000508105 23 8 -0.000063361 -0.000312159 0.000001800 ------------------------------------------------------------------- Cartesian Forces: Max 0.116312647 RMS 0.020196224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010895667 RMS 0.001474809 Search for a saddle point. Step number 73 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 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.04944 0.00227 0.00935 0.01223 0.01469 Eigenvalues --- 0.01701 0.01817 0.02236 0.02795 0.03149 Eigenvalues --- 0.03227 0.03757 0.03856 0.04231 0.04271 Eigenvalues --- 0.04699 0.04946 0.05144 0.05209 0.05330 Eigenvalues --- 0.05986 0.06467 0.07074 0.07497 0.08105 Eigenvalues --- 0.08461 0.09234 0.10118 0.10501 0.10613 Eigenvalues --- 0.11773 0.12702 0.13546 0.14784 0.17253 Eigenvalues --- 0.17503 0.18929 0.23225 0.25645 0.28256 Eigenvalues --- 0.29430 0.31355 0.32322 0.32542 0.33254 Eigenvalues --- 0.35109 0.36290 0.37872 0.37934 0.38183 Eigenvalues --- 0.39132 0.39817 0.40224 0.40610 0.41760 Eigenvalues --- 0.41982 0.43111 0.44106 0.48696 0.61707 Eigenvalues --- 0.78013 1.34254 1.35469 Eigenvectors required to have negative eigenvalues: D11 D13 D15 A20 A22 1 0.46523 0.39428 0.38190 -0.37769 0.26581 D39 A23 D36 D33 D14 1 0.20812 -0.19980 0.19324 0.18922 -0.08495 RFO step: Lambda0=3.187297433D-03 Lambda=-2.59270201D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00264208 RMS(Int)= 0.02792424 Iteration 2 RMS(Cart)= 0.00248287 RMS(Int)= 0.02227447 Iteration 3 RMS(Cart)= 0.00224808 RMS(Int)= 0.01729895 Iteration 4 RMS(Cart)= 0.00215934 RMS(Int)= 0.01262211 Iteration 5 RMS(Cart)= 0.00211660 RMS(Int)= 0.00816536 Iteration 6 RMS(Cart)= 0.00202222 RMS(Int)= 0.00417031 Iteration 7 RMS(Cart)= 0.00176194 RMS(Int)= 0.00130242 Iteration 8 RMS(Cart)= 0.00115648 RMS(Int)= 0.00037540 Iteration 9 RMS(Cart)= 0.00014363 RMS(Int)= 0.00034294 Iteration 10 RMS(Cart)= 0.00000315 RMS(Int)= 0.00034292 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89749 0.00037 0.00000 -0.00789 -0.00764 2.88986 R2 2.87533 -0.00080 0.00000 -0.00539 -0.00553 2.86980 R3 2.12280 -0.00017 0.00000 0.00017 0.00017 2.12297 R4 2.12631 -0.00035 0.00000 0.00144 0.00144 2.12775 R5 2.83174 -0.00072 0.00000 -0.00218 -0.00184 2.82990 R6 2.11667 -0.00006 0.00000 -0.00078 -0.00078 2.11590 R7 2.89805 0.00034 0.00000 0.00120 0.00111 2.89916 R8 3.10067 -0.00073 0.00000 0.00287 0.00249 3.10316 R9 2.81935 0.00000 0.00000 -0.00027 -0.00030 2.81905 R10 2.12043 -0.00002 0.00000 0.00002 0.00002 2.12044 R11 2.88074 -0.00025 0.00000 0.00444 0.00441 2.88515 R12 2.19825 0.00063 0.00000 0.00194 0.00194 2.20019 R13 2.11895 0.00008 0.00000 0.00008 0.00008 2.11903 R14 2.53829 -0.00022 0.00000 -0.00131 -0.00093 2.53736 R15 2.06351 0.00003 0.00000 0.00009 0.00009 2.06359 R16 2.06760 -0.00001 0.00000 0.00015 0.00015 2.06775 R17 2.64162 -0.00031 0.00000 -0.00135 -0.00142 2.64021 R18 2.85637 -0.00019 0.00000 0.00197 0.00195 2.85832 R19 2.30549 -0.00016 0.00000 -0.00018 -0.00018 2.30530 R20 2.64244 0.00038 0.00000 0.00022 0.00019 2.64263 R21 2.86232 -0.00033 0.00000 -0.00212 -0.00207 2.86025 R22 2.30482 0.00030 0.00000 -0.00011 -0.00011 2.30471 R23 2.91993 0.00083 0.00000 -0.00046 -0.00063 2.91931 R24 2.11957 -0.00011 0.00000 0.00048 0.00048 2.12005 R25 2.11615 -0.00012 0.00000 0.00022 0.00022 2.11638 A1 2.01615 -0.00010 0.00000 0.01591 0.01537 2.03151 A2 1.87287 0.00149 0.00000 0.00984 0.00972 1.88260 A3 1.88524 -0.00109 0.00000 -0.00756 -0.00722 1.87803 A4 1.88602 0.00054 0.00000 -0.00022 -0.00045 1.88558 A5 1.93283 -0.00054 0.00000 -0.00919 -0.00886 1.92397 A6 1.86414 -0.00024 0.00000 -0.01009 -0.01014 1.85400 A7 1.86995 0.00049 0.00000 0.00057 0.00042 1.87037 A8 1.91091 0.00009 0.00000 0.00590 0.00586 1.91677 A9 1.90816 -0.00009 0.00000 -0.00729 -0.00708 1.90107 A10 1.96932 0.00003 0.00000 0.00293 0.00305 1.97238 A11 1.88379 -0.00104 0.00000 -0.00337 -0.00346 1.88033 A12 1.92030 0.00049 0.00000 0.00074 0.00067 1.92097 A13 1.91370 0.00080 0.00000 -0.00412 -0.00441 1.90929 A14 1.94695 0.00026 0.00000 0.00060 0.00077 1.94772 A15 1.85093 -0.00048 0.00000 0.02032 0.02034 1.87127 A16 1.91692 -0.00022 0.00000 0.00046 0.00063 1.91755 A17 1.93310 -0.00127 0.00000 -0.01615 -0.01604 1.91705 A18 1.90151 0.00089 0.00000 -0.00088 -0.00117 1.90035 A19 1.78029 0.00075 0.00000 -0.00893 -0.00846 1.77184 A20 3.12248 -0.01090 0.00000 0.01797 0.01644 3.13892 A21 1.82770 -0.00054 0.00000 -0.01000 -0.01029 1.81741 A22 1.37707 0.00825 0.00000 -0.00797 -0.00544 1.37164 A23 1.47103 -0.00579 0.00000 0.00022 0.00067 1.47170 A24 1.96194 -0.00005 0.00000 0.00090 0.00098 1.96292 A25 2.10432 -0.00001 0.00000 0.00066 0.00061 2.10492 A26 2.21622 0.00004 0.00000 -0.00132 -0.00136 2.21486 A27 1.99877 0.00072 0.00000 0.00297 0.00271 2.00147 A28 2.08757 -0.00033 0.00000 -0.00118 -0.00105 2.08652 A29 2.19667 -0.00040 0.00000 -0.00180 -0.00167 2.19500 A30 1.93751 0.00019 0.00000 0.00084 0.00079 1.93830 A31 2.02109 0.00035 0.00000 0.00152 0.00154 2.02263 A32 2.32438 -0.00055 0.00000 -0.00242 -0.00240 2.32198 A33 1.91199 0.00018 0.00000 0.00076 0.00068 1.91266 A34 1.93738 -0.00023 0.00000 -0.00084 -0.00080 1.93658 A35 2.02120 0.00023 0.00000 0.00018 0.00016 2.02136 A36 2.32401 -0.00001 0.00000 0.00057 0.00055 2.32455 A37 1.97438 -0.00012 0.00000 0.00219 0.00225 1.97664 A38 1.90825 -0.00010 0.00000 0.00156 0.00154 1.90980 A39 1.93446 -0.00006 0.00000 -0.00556 -0.00562 1.92884 A40 1.81391 0.00015 0.00000 0.00280 0.00268 1.81659 A41 1.88131 0.00017 0.00000 0.00326 0.00325 1.88456 A42 1.94883 -0.00001 0.00000 -0.00379 -0.00367 1.94516 A43 1.96548 0.00032 0.00000 0.00835 0.00826 1.97375 A44 1.88782 0.00028 0.00000 0.00229 0.00223 1.89005 A45 1.91618 -0.00032 0.00000 -0.00263 -0.00251 1.91366 A46 1.81783 -0.00027 0.00000 -0.00142 -0.00141 1.81642 A47 1.91683 0.00001 0.00000 -0.00548 -0.00550 1.91133 A48 1.95849 0.00000 0.00000 -0.00077 -0.00076 1.95774 A49 3.60799 0.00021 0.00000 -0.01893 -0.01874 3.58925 A50 1.71690 -0.00268 0.00000 0.00702 0.00746 1.72437 D1 -1.01570 -0.00073 0.00000 0.02139 0.02171 -0.99399 D2 3.12636 -0.00112 0.00000 0.01397 0.01422 3.14057 D3 1.02146 -0.00173 0.00000 0.01392 0.01419 1.03565 D4 1.08863 0.00100 0.00000 0.03861 0.03870 1.12733 D5 -1.05250 0.00061 0.00000 0.03119 0.03121 -1.02129 D6 3.12579 0.00000 0.00000 0.03114 0.03118 -3.12621 D7 3.09269 0.00094 0.00000 0.02810 0.02820 3.12089 D8 0.95156 0.00054 0.00000 0.02068 0.02071 0.97227 D9 -1.15333 -0.00007 0.00000 0.02064 0.02068 -1.13265 D10 0.04555 0.00186 0.00000 -0.02194 -0.02236 0.02319 D11 2.58584 0.00254 0.00000 -0.21261 -0.21279 2.37305 D12 -2.05162 -0.00039 0.00000 -0.04485 -0.04494 -2.09656 D13 0.48867 0.00029 0.00000 -0.23552 -0.23537 0.25330 D14 2.19543 -0.00012 0.00000 -0.02746 -0.02768 2.16775 D15 -1.54747 0.00056 0.00000 -0.21814 -0.21811 -1.76558 D16 1.00677 -0.00096 0.00000 -0.01012 -0.00993 0.99684 D17 -2.09725 -0.00050 0.00000 -0.01652 -0.01643 -2.11368 D18 3.11117 -0.00050 0.00000 -0.00061 -0.00048 3.11069 D19 0.00715 -0.00003 0.00000 -0.00702 -0.00697 0.00018 D20 -1.04640 -0.00058 0.00000 -0.00014 -0.00009 -1.04649 D21 2.13277 -0.00012 0.00000 -0.00654 -0.00658 2.12619 D22 1.03700 0.00011 0.00000 -0.00345 -0.00340 1.03361 D23 -0.96223 0.00009 0.00000 -0.00772 -0.00764 -0.96987 D24 -3.10453 0.00011 0.00000 -0.00660 -0.00657 -3.11111 D25 3.06539 0.00007 0.00000 -0.00851 -0.00852 3.05687 D26 1.06616 0.00006 0.00000 -0.01278 -0.01277 1.05339 D27 -1.07615 0.00008 0.00000 -0.01167 -0.01169 -1.08784 D28 -1.06215 -0.00025 0.00000 -0.00661 -0.00658 -1.06873 D29 -3.06138 -0.00027 0.00000 -0.01088 -0.01082 -3.07220 D30 1.07950 -0.00025 0.00000 -0.00976 -0.00975 1.06975 D31 0.95138 -0.00265 0.00000 0.01324 0.01362 0.96500 D32 -0.76552 0.00003 0.00000 0.00622 0.00616 -0.75936 D33 -2.17919 0.00360 0.00000 0.00596 0.00455 -2.17465 D34 3.07878 -0.00221 0.00000 0.01139 0.01190 3.09068 D35 1.36188 0.00047 0.00000 0.00438 0.00444 1.36632 D36 -0.05179 0.00404 0.00000 0.00411 0.00283 -0.04897 D37 -1.13646 -0.00130 0.00000 0.02297 0.02344 -1.11302 D38 -2.85336 0.00138 0.00000 0.01595 0.01598 -2.83739 D39 2.01615 0.00495 0.00000 0.01569 0.01436 2.03052 D40 -1.05444 0.00133 0.00000 -0.00258 -0.00260 -1.05704 D41 2.06822 0.00091 0.00000 -0.00335 -0.00330 2.06492 D42 3.08348 0.00063 0.00000 -0.00091 -0.00107 3.08241 D43 -0.07705 0.00021 0.00000 -0.00168 -0.00177 -0.07882 D44 0.98231 0.00048 0.00000 0.01022 0.01010 0.99242 D45 -2.17822 0.00006 0.00000 0.00946 0.00941 -2.16881 D46 -0.80513 -0.00063 0.00000 -0.02802 -0.02839 -0.83352 D47 1.20710 -0.00059 0.00000 -0.02227 -0.02274 1.18436 D48 -2.92045 -0.00072 0.00000 -0.02973 -0.03007 -2.95052 D49 -2.88023 -0.00063 0.00000 -0.02643 -0.02630 -2.90653 D50 -0.86800 -0.00058 0.00000 -0.02067 -0.02065 -0.88865 D51 1.28763 -0.00071 0.00000 -0.02813 -0.02798 1.25965 D52 1.29263 -0.00013 0.00000 -0.01630 -0.01643 1.27621 D53 -2.97832 -0.00008 0.00000 -0.01055 -0.01078 -2.98910 D54 -0.82268 -0.00021 0.00000 -0.01801 -0.01811 -0.84080 D55 0.00910 0.00040 0.00000 -0.00197 -0.00197 0.00713 D56 -3.11218 0.00085 0.00000 -0.00116 -0.00124 -3.11341 D57 3.11019 -0.00011 0.00000 0.00499 0.00508 3.11527 D58 -0.01108 0.00034 0.00000 0.00580 0.00581 -0.00527 D59 -0.03816 0.00040 0.00000 0.01144 0.01148 -0.02668 D60 3.08443 0.00022 0.00000 0.00839 0.00845 3.09288 D61 -1.95180 -0.00072 0.00000 -0.02441 -0.02432 -1.97612 D62 0.08948 -0.00038 0.00000 -0.01840 -0.01839 0.07109 D63 2.19010 -0.00053 0.00000 -0.02286 -0.02281 2.16729 D64 1.21326 -0.00050 0.00000 -0.02071 -0.02066 1.19260 D65 -3.02865 -0.00017 0.00000 -0.01470 -0.01472 -3.04337 D66 -0.92803 -0.00032 0.00000 -0.01916 -0.01915 -0.94717 D67 -0.03261 -0.00028 0.00000 0.00075 0.00071 -0.03190 D68 3.14114 -0.00024 0.00000 0.00320 0.00314 -3.13891 D69 2.15381 -0.00006 0.00000 -0.00708 -0.00711 2.14670 D70 0.08597 0.00003 0.00000 -0.01182 -0.01181 0.07416 D71 -1.98430 -0.00010 0.00000 -0.01037 -0.01044 -1.99474 D72 -1.02746 -0.00010 0.00000 -0.01012 -0.01013 -1.03759 D73 -3.09530 -0.00001 0.00000 -0.01486 -0.01483 -3.11013 D74 1.11762 -0.00014 0.00000 -0.01341 -0.01346 1.10415 D75 -0.11895 0.00067 0.00000 0.02243 0.02229 -0.09666 D76 -2.21346 0.00030 0.00000 0.01241 0.01239 -2.20107 D77 1.99735 0.00045 0.00000 0.02020 0.02018 2.01753 D78 1.99382 0.00055 0.00000 0.02734 0.02722 2.02104 D79 -0.10068 0.00019 0.00000 0.01732 0.01732 -0.08337 D80 -2.17306 0.00034 0.00000 0.02512 0.02511 -2.14795 D81 -2.26607 0.00083 0.00000 0.03097 0.03081 -2.23526 D82 1.92261 0.00046 0.00000 0.02095 0.02091 1.94352 D83 -0.14976 0.00062 0.00000 0.02874 0.02870 -0.12106 Item Value Threshold Converged? Maximum Force 0.010896 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.097784 0.001800 NO RMS Displacement 0.016730 0.001200 NO Predicted change in Energy= 2.883211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186704 0.651528 1.195431 2 6 0 1.415736 1.308025 -0.166609 3 6 0 1.496265 -1.221917 -0.351548 4 6 0 1.188896 -0.866871 1.221992 5 1 0 1.990942 1.012746 1.891717 6 1 0 0.215164 1.046789 1.604893 7 1 0 2.224649 -0.968735 1.743917 8 1 0 1.192208 -1.987988 1.244081 9 6 0 2.723483 0.798252 -0.688611 10 6 0 2.753864 -0.541242 -0.776432 11 1 0 1.587475 -2.328271 -0.515095 12 1 0 1.391545 2.422348 -0.059885 13 1 0 3.535519 1.489376 -0.924037 14 1 0 3.607545 -1.141345 -1.105658 15 6 0 -1.076220 1.199516 -0.656302 16 8 0 -1.804901 0.049565 -0.342252 17 6 0 -1.026764 -1.083450 -0.599851 18 6 0 0.320307 -0.696563 -1.171369 19 6 0 0.315826 0.847760 -1.132025 20 1 0 0.372711 -1.079966 -2.224403 21 1 0 0.490198 1.296779 -2.143082 22 8 0 -1.668230 2.257913 -0.523971 23 8 0 -1.557441 -2.156468 -0.366534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529247 0.000000 3 C 2.449238 2.537970 0.000000 4 C 1.518632 2.590336 1.642121 0.000000 5 H 1.123428 2.157489 3.204787 2.150528 0.000000 6 H 1.125958 2.155884 3.258206 2.181023 1.799115 7 H 2.000854 3.080274 2.232850 1.164288 2.000683 8 H 2.639970 3.592174 1.795926 1.121340 3.172037 9 C 2.435740 1.497517 2.387626 2.962769 2.690858 10 C 2.786922 2.362680 1.491777 2.559074 3.180558 11 H 3.459149 3.656991 1.122090 2.304783 4.137381 12 H 2.180271 1.119684 3.657417 3.535991 2.480928 13 H 3.272776 2.258332 3.440553 3.957774 3.246747 14 H 3.790761 3.418369 2.243362 3.367960 4.029612 15 C 2.974901 2.541932 3.545968 3.595650 3.991838 16 O 3.417094 3.462235 3.537577 3.499933 4.508521 17 C 3.336559 3.445672 2.538997 2.876659 4.439426 18 C 2.858274 2.495571 1.526754 2.551789 3.885261 19 C 2.492787 1.534168 2.507218 3.040330 3.460671 20 H 3.918663 3.320378 2.188632 3.548127 4.892909 21 H 3.470899 2.182474 3.250476 4.061192 4.314222 22 O 3.699657 3.246666 4.706694 4.579937 4.558017 23 O 4.225507 4.569733 3.193546 3.424740 5.266369 6 7 8 9 10 6 H 0.000000 7 H 2.849508 0.000000 8 H 3.208532 1.534486 0.000000 9 C 3.407873 3.047667 3.720650 0.000000 10 C 3.825905 2.610551 2.935016 1.342714 0.000000 11 H 4.215284 2.712464 1.834864 3.331031 2.149938 12 H 2.459171 3.930294 4.603382 2.192497 3.339494 13 H 4.197157 3.857288 4.720583 1.092007 2.180867 14 H 4.862434 3.172108 3.474468 2.171987 1.094204 15 C 2.608448 4.621483 4.349414 3.820969 4.208826 16 O 2.977665 4.650410 3.956101 4.602908 4.617349 17 C 3.307748 4.009750 3.023593 4.196789 3.823392 18 C 3.279933 3.492776 2.874437 2.871025 2.470284 19 C 2.745991 3.900552 3.802025 2.448649 2.828392 20 H 4.383083 4.380595 3.677833 3.378238 2.838439 21 H 3.766359 4.821788 4.770261 2.711380 3.220286 22 O 3.089669 5.541577 5.416252 4.630859 5.239649 23 O 4.158066 4.490982 3.191087 5.211566 4.622156 11 12 13 14 15 11 H 0.000000 12 H 4.776399 0.000000 13 H 4.305408 2.492753 0.000000 14 H 2.416245 4.324835 2.637966 0.000000 15 C 4.422725 2.817960 4.628589 5.255398 0.000000 16 O 4.146347 3.990877 5.561620 5.594249 1.397137 17 C 2.896724 4.293064 5.247757 4.662190 2.284199 18 C 2.167690 3.480022 3.895778 3.317843 2.410539 19 C 3.476330 2.187688 3.289582 3.846121 1.512560 20 H 2.440420 4.241386 4.277361 3.423376 3.123200 21 H 4.122541 2.533583 3.285901 4.091277 2.161860 22 O 5.624302 3.099135 5.275386 6.302944 1.219914 23 O 3.153107 5.454916 6.288182 5.315436 3.402671 16 17 18 19 20 16 O 0.000000 17 C 1.398419 0.000000 18 C 2.400135 1.513577 0.000000 19 C 2.399655 2.411500 1.544831 0.000000 20 H 3.091978 2.144228 1.121885 2.216451 0.000000 21 H 3.172698 3.216865 2.224073 1.119938 2.381035 22 O 2.220023 3.403225 3.619714 2.508932 4.265952 23 O 2.220002 1.219600 2.510980 3.622223 2.887217 21 22 23 21 H 0.000000 22 O 2.864282 0.000000 23 O 4.390201 4.418577 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954508 -0.600320 1.444481 2 6 0 -1.010411 -1.327225 0.100204 3 6 0 -1.212250 1.183070 -0.214391 4 6 0 -1.043466 0.914958 1.396879 5 1 0 -1.802658 -0.978852 2.076499 6 1 0 -0.008030 -0.918716 1.964658 7 1 0 -2.129976 0.976892 1.810674 8 1 0 -1.111077 2.033775 1.364030 9 6 0 -2.286085 -0.919605 -0.569915 10 6 0 -2.381776 0.410656 -0.725258 11 1 0 -1.347936 2.273929 -0.439564 12 1 0 -0.935225 -2.432486 0.262798 13 1 0 -3.031173 -1.667610 -0.848861 14 1 0 -3.230478 0.943843 -1.164233 15 6 0 1.507996 -1.090724 -0.151017 16 8 0 2.137036 0.113241 0.175735 17 6 0 1.326743 1.185492 -0.210632 18 6 0 0.066607 0.694411 -0.890199 19 6 0 0.152731 -0.843754 -0.775597 20 1 0 0.097871 1.028424 -1.960751 21 1 0 0.104780 -1.345403 -1.775752 22 8 0 2.141674 -2.105090 0.089201 23 8 0 1.771344 2.297405 0.020461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2943716 0.9009255 0.6731013 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 474.8769359981 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005161 0.002128 0.003478 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.417261770785E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047871965 0.000564341 0.035820369 2 6 -0.002479084 0.000577631 -0.001565307 3 6 0.000036709 0.000259489 -0.000812470 4 6 0.115112456 -0.002438897 -0.077578241 5 1 -0.000165905 0.000368678 -0.000051966 6 1 -0.000528814 -0.000125803 -0.000218486 7 1 -0.000140410 0.000465699 0.000223002 8 1 -0.067235100 0.000762022 0.044668982 9 6 0.000317133 0.000372947 -0.001169975 10 6 0.001127321 -0.001098932 -0.000897760 11 1 -0.000865964 -0.000073935 0.000432141 12 1 0.000565321 -0.000031351 0.000370412 13 1 -0.000072922 0.000118028 -0.000279131 14 1 0.000100794 0.000012530 0.000006022 15 6 0.000970365 -0.000242645 0.000449919 16 8 -0.000497022 0.000302265 -0.000783441 17 6 0.000416294 -0.000282447 -0.000574985 18 6 0.000604659 -0.000016563 0.001268476 19 6 -0.000269545 0.000594236 0.000070055 20 1 0.001230483 0.000333811 0.000116034 21 1 -0.000673659 -0.000361469 -0.000330255 22 8 0.000307559 0.000211394 0.000605166 23 8 0.000011295 -0.000271027 0.000231440 ------------------------------------------------------------------- Cartesian Forces: Max 0.115112456 RMS 0.020638986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001826668 RMS 0.000404313 Search for a saddle point. Step number 74 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 70 71 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.04837 0.00231 0.00608 0.01168 0.01455 Eigenvalues --- 0.01605 0.01701 0.02195 0.02694 0.03108 Eigenvalues --- 0.03181 0.03708 0.03902 0.04200 0.04244 Eigenvalues --- 0.04692 0.04957 0.05114 0.05218 0.05341 Eigenvalues --- 0.06008 0.06479 0.07041 0.07460 0.08066 Eigenvalues --- 0.08488 0.09154 0.09925 0.10503 0.10613 Eigenvalues --- 0.11748 0.12435 0.13563 0.14819 0.17173 Eigenvalues --- 0.17485 0.18935 0.23215 0.25637 0.28359 Eigenvalues --- 0.29399 0.31354 0.32334 0.32470 0.33236 Eigenvalues --- 0.34907 0.36194 0.37871 0.37926 0.38142 Eigenvalues --- 0.39126 0.39820 0.40225 0.40591 0.41759 Eigenvalues --- 0.41959 0.43080 0.44105 0.48680 0.61703 Eigenvalues --- 0.77988 1.34247 1.35468 Eigenvectors required to have negative eigenvalues: D11 D13 D15 A20 D39 1 0.47204 0.40698 0.39666 -0.35307 0.23944 D33 D36 A23 A22 A50 1 0.22536 0.22489 -0.21316 0.21033 -0.09611 RFO step: Lambda0=4.336190290D-06 Lambda=-5.91961146D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03003044 RMS(Int)= 0.00393279 Iteration 2 RMS(Cart)= 0.00201132 RMS(Int)= 0.00032239 Iteration 3 RMS(Cart)= 0.00043452 RMS(Int)= 0.00011830 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00011827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88986 0.00183 0.00000 0.00376 0.00376 2.89362 R2 2.86980 0.00076 0.00000 0.00062 0.00059 2.87039 R3 2.12297 -0.00003 0.00000 -0.00114 -0.00114 2.12183 R4 2.12775 0.00033 0.00000 0.00039 0.00039 2.12814 R5 2.82990 0.00123 0.00000 0.00565 0.00573 2.83562 R6 2.11590 -0.00001 0.00000 0.00008 0.00008 2.11597 R7 2.89916 -0.00103 0.00000 -0.00583 -0.00583 2.89332 R8 3.10316 0.00117 0.00000 -0.00173 -0.00175 3.10141 R9 2.81905 0.00081 0.00000 0.00199 0.00201 2.82106 R10 2.12044 -0.00006 0.00000 0.00058 0.00058 2.12102 R11 2.88515 -0.00125 0.00000 -0.00188 -0.00193 2.88322 R12 2.20019 -0.00007 0.00000 0.00116 0.00116 2.20135 R13 2.11903 -0.00008 0.00000 -0.00243 -0.00243 2.11660 R14 2.53736 0.00087 0.00000 0.00073 0.00086 2.53822 R15 2.06359 0.00008 0.00000 0.00007 0.00007 2.06367 R16 2.06775 0.00007 0.00000 -0.00054 -0.00054 2.06721 R17 2.64021 -0.00006 0.00000 0.00208 0.00222 2.64243 R18 2.85832 -0.00090 0.00000 -0.00138 -0.00147 2.85685 R19 2.30530 0.00010 0.00000 -0.00001 -0.00001 2.30529 R20 2.64263 0.00040 0.00000 0.00118 0.00137 2.64400 R21 2.86025 -0.00021 0.00000 -0.00315 -0.00315 2.85709 R22 2.30471 0.00028 0.00000 0.00014 0.00014 2.30485 R23 2.91931 -0.00012 0.00000 0.00149 0.00119 2.92050 R24 2.12005 -0.00017 0.00000 0.00017 0.00017 2.12023 R25 2.11638 0.00005 0.00000 0.00126 0.00126 2.11763 A1 2.03151 -0.00040 0.00000 -0.00340 -0.00376 2.02776 A2 1.88260 0.00020 0.00000 0.00277 0.00283 1.88542 A3 1.87803 -0.00021 0.00000 -0.00008 0.00003 1.87806 A4 1.88558 0.00040 0.00000 0.00869 0.00885 1.89443 A5 1.92397 0.00002 0.00000 -0.00611 -0.00607 1.91790 A6 1.85400 0.00003 0.00000 -0.00164 -0.00167 1.85234 A7 1.87037 0.00053 0.00000 -0.00043 -0.00043 1.86994 A8 1.91677 -0.00027 0.00000 -0.00449 -0.00449 1.91227 A9 1.90107 0.00009 0.00000 0.00645 0.00636 1.90743 A10 1.97238 -0.00012 0.00000 -0.00574 -0.00571 1.96667 A11 1.88033 -0.00050 0.00000 -0.00084 -0.00094 1.87938 A12 1.92097 0.00027 0.00000 0.00541 0.00552 1.92649 A13 1.90929 0.00104 0.00000 0.01561 0.01565 1.92494 A14 1.94772 -0.00036 0.00000 -0.00816 -0.00815 1.93957 A15 1.87127 -0.00030 0.00000 0.00640 0.00636 1.87763 A16 1.91755 0.00005 0.00000 0.00370 0.00370 1.92125 A17 1.91705 -0.00047 0.00000 -0.01409 -0.01426 1.90279 A18 1.90035 0.00002 0.00000 -0.00387 -0.00376 1.89659 A19 1.77184 -0.00005 0.00000 -0.00056 -0.00078 1.77105 A20 3.13892 0.00062 0.00000 0.00184 0.00191 3.14083 A21 1.81741 0.00036 0.00000 -0.00374 -0.00363 1.81379 A22 1.37164 -0.00038 0.00000 -0.00076 -0.00057 1.37107 A23 1.47170 0.00062 0.00000 0.00986 0.00988 1.48158 A24 1.96292 0.00014 0.00000 0.00230 0.00221 1.96513 A25 2.10492 -0.00013 0.00000 -0.00276 -0.00272 2.10221 A26 2.21486 -0.00002 0.00000 0.00040 0.00045 2.21531 A27 2.00147 -0.00058 0.00000 -0.00689 -0.00706 1.99441 A28 2.08652 0.00036 0.00000 0.00373 0.00378 2.09030 A29 2.19500 0.00023 0.00000 0.00339 0.00344 2.19844 A30 1.93830 -0.00002 0.00000 -0.00006 -0.00043 1.93787 A31 2.02263 0.00019 0.00000 -0.00170 -0.00152 2.02111 A32 2.32198 -0.00017 0.00000 0.00178 0.00196 2.32394 A33 1.91266 -0.00013 0.00000 0.00044 0.00030 1.91296 A34 1.93658 0.00001 0.00000 0.00062 0.00037 1.93695 A35 2.02136 0.00007 0.00000 0.00044 0.00055 2.02191 A36 2.32455 -0.00008 0.00000 -0.00078 -0.00067 2.32388 A37 1.97664 -0.00026 0.00000 0.00582 0.00615 1.98278 A38 1.90980 0.00074 0.00000 0.00269 0.00236 1.91216 A39 1.92884 -0.00043 0.00000 -0.01746 -0.01747 1.91137 A40 1.81659 -0.00025 0.00000 0.00174 0.00151 1.81810 A41 1.88456 0.00034 0.00000 0.01366 0.01367 1.89823 A42 1.94516 -0.00013 0.00000 -0.00522 -0.00513 1.94003 A43 1.97375 -0.00047 0.00000 0.00739 0.00767 1.98142 A44 1.89005 -0.00022 0.00000 -0.00283 -0.00305 1.88700 A45 1.91366 0.00031 0.00000 0.00675 0.00678 1.92044 A46 1.81642 0.00045 0.00000 0.00166 0.00142 1.81783 A47 1.91133 0.00003 0.00000 -0.00746 -0.00748 1.90385 A48 1.95774 -0.00011 0.00000 -0.00591 -0.00578 1.95196 A49 3.58925 0.00031 0.00000 -0.00429 -0.00441 3.58484 A50 1.72437 -0.00002 0.00000 -0.00983 -0.00980 1.71457 D1 -0.99399 -0.00008 0.00000 -0.02696 -0.02695 -1.02094 D2 3.14057 -0.00010 0.00000 -0.01697 -0.01703 3.12354 D3 1.03565 -0.00033 0.00000 -0.02487 -0.02501 1.01064 D4 1.12733 0.00033 0.00000 -0.01575 -0.01572 1.11161 D5 -1.02129 0.00030 0.00000 -0.00575 -0.00581 -1.02710 D6 -3.12621 0.00007 0.00000 -0.01365 -0.01378 -3.13999 D7 3.12089 0.00036 0.00000 -0.01632 -0.01625 3.10464 D8 0.97227 0.00033 0.00000 -0.00633 -0.00633 0.96594 D9 -1.13265 0.00011 0.00000 -0.01423 -0.01431 -1.14696 D10 0.02319 0.00055 0.00000 0.03970 0.03961 0.06280 D11 2.37305 0.00044 0.00000 0.02643 0.02642 2.39947 D12 -2.09656 0.00025 0.00000 0.03161 0.03156 -2.06500 D13 0.25330 0.00014 0.00000 0.01834 0.01837 0.27167 D14 2.16775 -0.00003 0.00000 0.03195 0.03185 2.19960 D15 -1.76558 -0.00013 0.00000 0.01868 0.01866 -1.74691 D16 0.99684 -0.00027 0.00000 -0.00695 -0.00700 0.98984 D17 -2.11368 -0.00014 0.00000 -0.00508 -0.00517 -2.11885 D18 3.11069 -0.00032 0.00000 -0.01639 -0.01637 3.09432 D19 0.00018 -0.00019 0.00000 -0.01452 -0.01455 -0.01437 D20 -1.04649 -0.00040 0.00000 -0.01383 -0.01372 -1.06020 D21 2.12619 -0.00027 0.00000 -0.01195 -0.01189 2.11429 D22 1.03361 -0.00013 0.00000 -0.02134 -0.02148 1.01213 D23 -0.96987 -0.00027 0.00000 -0.02575 -0.02562 -0.99549 D24 -3.11111 -0.00019 0.00000 -0.02087 -0.02076 -3.13187 D25 3.05687 0.00028 0.00000 -0.01893 -0.01917 3.03770 D26 1.05339 0.00013 0.00000 -0.02334 -0.02331 1.03009 D27 -1.08784 0.00022 0.00000 -0.01846 -0.01845 -1.10630 D28 -1.06873 -0.00002 0.00000 -0.02317 -0.02338 -1.09211 D29 -3.07220 -0.00016 0.00000 -0.02758 -0.02752 -3.09972 D30 1.06975 -0.00008 0.00000 -0.02271 -0.02266 1.04708 D31 0.96500 -0.00018 0.00000 -0.02416 -0.02416 0.94084 D32 -0.75936 -0.00016 0.00000 -0.01433 -0.01436 -0.77373 D33 -2.17465 -0.00063 0.00000 -0.02547 -0.02554 -2.20019 D34 3.09068 0.00036 0.00000 -0.01419 -0.01417 3.07651 D35 1.36632 0.00037 0.00000 -0.00436 -0.00438 1.36194 D36 -0.04897 -0.00009 0.00000 -0.01550 -0.01555 -0.06452 D37 -1.11302 -0.00002 0.00000 -0.01960 -0.01949 -1.13251 D38 -2.83739 0.00000 0.00000 -0.00977 -0.00969 -2.84708 D39 2.03052 -0.00046 0.00000 -0.02091 -0.02087 2.00965 D40 -1.05704 -0.00001 0.00000 -0.00324 -0.00316 -1.06020 D41 2.06492 0.00007 0.00000 0.00865 0.00875 2.07367 D42 3.08241 -0.00028 0.00000 -0.00574 -0.00583 3.07658 D43 -0.07882 -0.00019 0.00000 0.00615 0.00608 -0.07273 D44 0.99242 -0.00004 0.00000 0.00549 0.00531 0.99772 D45 -2.16881 0.00004 0.00000 0.01739 0.01722 -2.15158 D46 -0.83352 0.00013 0.00000 -0.03454 -0.03448 -0.86800 D47 1.18436 0.00014 0.00000 -0.02717 -0.02735 1.15701 D48 -2.95052 0.00018 0.00000 -0.04353 -0.04361 -2.99414 D49 -2.90653 -0.00068 0.00000 -0.04920 -0.04898 -2.95550 D50 -0.88865 -0.00068 0.00000 -0.04182 -0.04185 -0.93049 D51 1.25965 -0.00063 0.00000 -0.05818 -0.05811 1.20155 D52 1.27621 -0.00047 0.00000 -0.04277 -0.04268 1.23353 D53 -2.98910 -0.00046 0.00000 -0.03540 -0.03555 -3.02464 D54 -0.84080 -0.00041 0.00000 -0.05176 -0.05181 -0.89261 D55 0.00713 0.00016 0.00000 0.01419 0.01413 0.02126 D56 -3.11341 0.00007 0.00000 0.00144 0.00135 -3.11206 D57 3.11527 0.00002 0.00000 0.01211 0.01209 3.12736 D58 -0.00527 -0.00007 0.00000 -0.00064 -0.00068 -0.00595 D59 -0.02668 0.00038 0.00000 0.02584 0.02592 -0.00076 D60 3.09288 0.00030 0.00000 0.02633 0.02645 3.11933 D61 -1.97612 -0.00029 0.00000 -0.04566 -0.04543 -2.02156 D62 0.07109 -0.00052 0.00000 -0.04434 -0.04435 0.02674 D63 2.16729 -0.00039 0.00000 -0.05403 -0.05399 2.11330 D64 1.19260 -0.00020 0.00000 -0.04620 -0.04602 1.14658 D65 -3.04337 -0.00042 0.00000 -0.04487 -0.04493 -3.08830 D66 -0.94717 -0.00029 0.00000 -0.05456 -0.05457 -1.00175 D67 -0.03190 -0.00007 0.00000 0.00481 0.00474 -0.02716 D68 -3.13891 -0.00016 0.00000 -0.00209 -0.00220 -3.14110 D69 2.14670 0.00031 0.00000 -0.02441 -0.02467 2.12204 D70 0.07416 -0.00028 0.00000 -0.03179 -0.03173 0.04244 D71 -1.99474 -0.00016 0.00000 -0.03298 -0.03298 -2.02772 D72 -1.03759 0.00043 0.00000 -0.01585 -0.01607 -1.05366 D73 -3.11013 -0.00016 0.00000 -0.02323 -0.02313 -3.13326 D74 1.10415 -0.00004 0.00000 -0.02442 -0.02439 1.07977 D75 -0.09666 0.00011 0.00000 0.04247 0.04245 -0.05421 D76 -2.20107 0.00052 0.00000 0.03439 0.03429 -2.16678 D77 2.01753 0.00028 0.00000 0.04527 0.04523 2.06276 D78 2.02104 0.00003 0.00000 0.05167 0.05177 2.07281 D79 -0.08337 0.00045 0.00000 0.04358 0.04361 -0.03976 D80 -2.14795 0.00020 0.00000 0.05446 0.05455 -2.09340 D81 -2.23526 0.00023 0.00000 0.06621 0.06623 -2.16902 D82 1.94352 0.00065 0.00000 0.05813 0.05807 2.00159 D83 -0.12106 0.00040 0.00000 0.06901 0.06901 -0.05205 Item Value Threshold Converged? Maximum Force 0.001827 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.182611 0.001800 NO RMS Displacement 0.032405 0.001200 NO Predicted change in Energy=-3.176241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208866 0.671202 1.201846 2 6 0 1.418857 1.311050 -0.173358 3 6 0 1.490984 -1.216634 -0.330789 4 6 0 1.172494 -0.846918 1.236180 5 1 0 2.032373 1.024043 1.878661 6 1 0 0.253284 1.087048 1.628668 7 1 0 2.203178 -0.962682 1.766545 8 1 0 1.146157 -1.966360 1.262204 9 6 0 2.720005 0.790182 -0.709410 10 6 0 2.751674 -0.551070 -0.773805 11 1 0 1.569475 -2.326738 -0.476670 12 1 0 1.408451 2.426273 -0.073579 13 1 0 3.526764 1.478758 -0.969347 14 1 0 3.599000 -1.158470 -1.105112 15 6 0 -1.082086 1.182941 -0.627758 16 8 0 -1.814659 0.020296 -0.369156 17 6 0 -1.028187 -1.102311 -0.649906 18 6 0 0.330588 -0.694333 -1.172542 19 6 0 0.307803 0.850089 -1.120607 20 1 0 0.437042 -1.062495 -2.227035 21 1 0 0.455276 1.303511 -2.134713 22 8 0 -1.672179 2.234489 -0.442783 23 8 0 -1.559680 -2.184090 -0.463168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531238 0.000000 3 C 2.447956 2.533609 0.000000 4 C 1.518944 2.589270 1.641194 0.000000 5 H 1.122827 2.160916 3.193024 2.157004 0.000000 6 H 1.126162 2.157785 3.267771 2.176975 1.797671 7 H 1.994271 3.090022 2.229466 1.164903 1.997203 8 H 2.638998 3.588401 1.794051 1.120054 3.179293 9 C 2.439385 1.500547 2.383518 2.976611 2.688056 10 C 2.788800 2.367368 1.492842 2.573204 3.167642 11 H 3.454721 3.653517 1.122396 2.298112 4.121843 12 H 2.178720 1.119726 3.652909 3.533401 2.483298 13 H 3.277023 2.259423 3.437629 3.976897 3.248249 14 H 3.792427 3.423408 2.246484 3.386244 4.015046 15 C 2.976204 2.545115 3.530842 3.560579 4.000905 16 O 3.468923 3.487121 3.529695 3.500320 4.567257 17 C 3.402755 3.469789 2.541875 2.909560 4.503561 18 C 2.876418 2.490836 1.525735 2.556175 3.893421 19 C 2.497540 1.531081 2.508999 3.030177 3.464103 20 H 3.919011 3.288658 2.174926 3.547002 4.873958 21 H 3.478554 2.185283 3.267716 4.062225 4.321170 22 O 3.667300 3.237257 4.682777 4.517317 4.536297 23 O 4.311590 4.601269 3.203131 3.484334 5.355289 6 7 8 9 10 6 H 0.000000 7 H 2.832400 0.000000 8 H 3.202315 1.542408 0.000000 9 C 3.411664 3.077335 3.736681 0.000000 10 C 3.833701 2.631283 2.953991 1.343170 0.000000 11 H 4.221225 2.700785 1.825583 3.330627 2.153806 12 H 2.454706 3.937342 4.598732 2.191175 3.340529 13 H 4.197474 3.898411 4.745097 1.092045 2.181559 14 H 4.869263 3.198916 3.503329 2.174042 1.093920 15 C 2.623713 4.596667 4.295942 3.823196 4.210207 16 O 3.066863 4.655156 3.921041 4.612122 4.619696 17 C 3.409892 4.037382 3.021674 4.199288 3.821854 18 C 3.320553 3.495259 2.865518 2.850893 2.457880 19 C 2.760007 3.900543 3.783254 2.447732 2.838314 20 H 4.418229 4.367823 3.673500 3.308704 2.780460 21 H 3.775009 4.838451 4.765335 2.724700 3.250382 22 O 3.052039 5.488299 5.338270 4.631241 5.238262 23 O 4.285203 4.541207 3.216499 5.217531 4.620717 11 12 13 14 15 11 H 0.000000 12 H 4.772790 0.000000 13 H 4.307610 2.487455 0.000000 14 H 2.424615 4.325847 2.641708 0.000000 15 C 4.401301 2.838268 4.630949 5.255725 0.000000 16 O 4.119769 4.032930 5.569393 5.589170 1.398313 17 C 2.876992 4.326692 5.245144 4.649863 2.285995 18 C 2.164215 3.479610 3.870291 3.301892 2.411762 19 C 3.478319 2.189075 3.283262 3.855714 1.511781 20 H 2.438133 4.213373 4.193582 3.356472 3.147606 21 H 4.143581 2.533260 3.289806 4.123643 2.156139 22 O 5.595915 3.108597 5.279906 6.303664 1.219909 23 O 3.132434 5.497001 6.288448 5.298676 3.404715 16 17 18 19 20 16 O 0.000000 17 C 1.399145 0.000000 18 C 2.399626 1.511907 0.000000 19 C 2.399600 2.412115 1.545463 0.000000 20 H 3.113568 2.153094 1.121976 2.213338 0.000000 21 H 3.149038 3.192695 2.220969 1.120603 2.367878 22 O 2.219994 3.404682 3.622378 2.509250 4.301450 23 O 2.221074 1.219672 2.509123 3.622977 2.890692 21 22 23 21 H 0.000000 22 O 2.873223 0.000000 23 O 4.360903 4.420058 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998294 -0.657439 1.424853 2 6 0 -1.046566 -1.314344 0.042524 3 6 0 -1.180805 1.208430 -0.149221 4 6 0 -1.012861 0.861287 1.446024 5 1 0 -1.875313 -1.031241 2.018021 6 1 0 -0.078893 -1.039106 1.951421 7 1 0 -2.095473 0.948055 1.867238 8 1 0 -1.024156 1.981166 1.462288 9 6 0 -2.301651 -0.839641 -0.629085 10 6 0 -2.368273 0.499366 -0.711116 11 1 0 -1.278460 2.314280 -0.314540 12 1 0 -1.011733 -2.427852 0.155099 13 1 0 -3.055793 -1.555727 -0.962332 14 1 0 -3.195763 1.076696 -1.133742 15 6 0 1.482531 -1.109639 -0.155911 16 8 0 2.148302 0.077870 0.163233 17 6 0 1.360123 1.172469 -0.208562 18 6 0 0.075260 0.717089 -0.862489 19 6 0 0.140643 -0.825359 -0.791525 20 1 0 0.065786 1.073454 -1.926324 21 1 0 0.111810 -1.291133 -1.810335 22 8 0 2.083038 -2.140258 0.099812 23 8 0 1.835830 2.272150 0.019485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2907602 0.8978367 0.6723556 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 474.5813706486 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.012861 0.000990 0.010825 Ang= -1.93 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) = -0.420620908903E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.049999437 0.002191395 0.032816202 2 6 0.000296329 0.000940918 -0.000313185 3 6 0.000419026 -0.001382927 -0.000455021 4 6 0.117971281 -0.003852470 -0.076854992 5 1 0.000230926 -0.000179710 -0.000372113 6 1 -0.000443921 0.000340141 -0.000326854 7 1 -0.000752684 -0.000626975 0.000418986 8 1 -0.067398651 0.002298207 0.044548609 9 6 -0.000209151 0.000454042 0.000073805 10 6 -0.000044237 0.000199494 0.000331887 11 1 -0.000120267 -0.000116901 -0.000033103 12 1 0.000144593 0.000034683 0.000069385 13 1 -0.000057372 0.000040136 -0.000166704 14 1 0.000054919 0.000021203 0.000192060 15 6 0.000133797 -0.001048697 0.000917705 16 8 0.000509692 0.000126993 -0.000991837 17 6 0.000210043 0.000550424 0.000174204 18 6 -0.000126097 0.000361802 -0.000316277 19 6 -0.000531751 -0.000345141 -0.000014256 20 1 -0.000480904 0.000035792 -0.000209130 21 1 -0.000086397 -0.000038165 0.000057213 22 8 0.000333902 0.000104139 0.000305925 23 8 -0.000053640 -0.000108382 0.000147492 ------------------------------------------------------------------- Cartesian Forces: Max 0.117971281 RMS 0.020838687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059421 RMS 0.000301211 Search for a saddle point. Step number 75 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 70 71 73 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.04802 0.00117 0.00640 0.01160 0.01456 Eigenvalues --- 0.01594 0.01702 0.02195 0.02701 0.03100 Eigenvalues --- 0.03177 0.03712 0.03904 0.04194 0.04244 Eigenvalues --- 0.04693 0.04960 0.05118 0.05220 0.05342 Eigenvalues --- 0.06007 0.06508 0.07012 0.07466 0.08028 Eigenvalues --- 0.08479 0.09159 0.09918 0.10502 0.10609 Eigenvalues --- 0.11757 0.12481 0.13565 0.14832 0.17167 Eigenvalues --- 0.17482 0.18939 0.23222 0.25614 0.28329 Eigenvalues --- 0.29382 0.31355 0.32339 0.32460 0.33239 Eigenvalues --- 0.34896 0.36165 0.37871 0.37924 0.38141 Eigenvalues --- 0.39134 0.39820 0.40222 0.40592 0.41759 Eigenvalues --- 0.41966 0.43081 0.44108 0.48672 0.61700 Eigenvalues --- 0.77969 1.34247 1.35469 Eigenvectors required to have negative eigenvalues: D11 D13 D15 A20 D39 1 0.46620 0.40241 0.39119 -0.35253 0.24433 D33 D36 A23 A22 A50 1 0.23319 0.23080 -0.21322 0.20703 -0.09752 RFO step: Lambda0=2.524010313D-05 Lambda=-2.91118097D-04. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 5.33D+00 SP=-3.63D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.34D+00 SP=-3.69D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.35D+00 SP=-3.75D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.37D+00 SP=-3.81D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.38D+00 SP=-3.86D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.40D+00 SP=-3.92D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-3.98D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00933682 RMS(Int)= 0.00129670 Iteration 2 RMS(Cart)= 0.00083693 RMS(Int)= 0.00065690 Iteration 3 RMS(Cart)= 0.00079687 RMS(Int)= 0.00018772 Iteration 4 RMS(Cart)= 0.00012405 RMS(Int)= 0.00001799 Iteration 5 RMS(Cart)= 0.00001118 RMS(Int)= 0.00001597 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001597 ITry= 8 IFail=0 DXMaxC= 4.85D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89362 -0.00038 0.00000 -0.00124 -0.00037 2.89325 R2 2.87039 0.00061 0.00000 -0.00220 -0.00066 2.86973 R3 2.12183 -0.00011 0.00000 -0.00010 -0.00003 2.12180 R4 2.12814 0.00038 0.00000 -0.00007 -0.00002 2.12812 R5 2.83562 -0.00015 0.00000 -0.00017 -0.00004 2.83558 R6 2.11597 0.00004 0.00000 -0.00030 -0.00009 2.11588 R7 2.89332 -0.00030 0.00000 0.00008 0.00002 2.89334 R8 3.10141 0.00085 0.00000 0.00025 0.00007 3.10148 R9 2.82106 0.00030 0.00000 -0.00063 -0.00019 2.82088 R10 2.12102 0.00011 0.00000 -0.00059 -0.00018 2.12084 R11 2.88322 0.00052 0.00000 0.00572 0.00171 2.88493 R12 2.20135 -0.00041 0.00000 -0.00163 -0.00049 2.20086 R13 2.11660 0.00032 0.00000 0.00267 0.00080 2.11740 R14 2.53822 0.00073 0.00000 0.00058 0.00019 2.53841 R15 2.06367 0.00002 0.00000 0.00006 0.00002 2.06369 R16 2.06721 -0.00003 0.00000 0.00034 0.00010 2.06731 R17 2.64243 -0.00062 0.00000 -0.00161 -0.00047 2.64195 R18 2.85685 -0.00056 0.00000 0.00055 0.00016 2.85702 R19 2.30529 -0.00003 0.00000 0.00016 0.00005 2.30534 R20 2.64400 -0.00049 0.00000 -0.00106 -0.00031 2.64369 R21 2.85709 -0.00043 0.00000 -0.00031 -0.00010 2.85699 R22 2.30485 0.00014 0.00000 0.00031 0.00009 2.30494 R23 2.92050 -0.00035 0.00000 -0.00051 -0.00017 2.92033 R24 2.12023 0.00014 0.00000 -0.00052 -0.00015 2.12007 R25 2.11763 -0.00008 0.00000 0.00022 0.00006 2.11770 A1 2.02776 0.00061 0.00000 0.00028 -0.00001 2.02775 A2 1.88542 -0.00034 0.00000 -0.00289 -0.00084 1.88459 A3 1.87806 -0.00052 0.00000 0.00013 0.00007 1.87812 A4 1.89443 -0.00025 0.00000 -0.00217 -0.00062 1.89380 A5 1.91790 0.00014 0.00000 0.00195 0.00061 1.91851 A6 1.85234 0.00034 0.00000 0.00293 0.00087 1.85321 A7 1.86994 0.00010 0.00000 -0.01138 -0.00342 1.86652 A8 1.91227 0.00006 0.00000 0.00294 0.00090 1.91317 A9 1.90743 -0.00056 0.00000 0.00358 0.00105 1.90849 A10 1.96667 -0.00003 0.00000 0.00317 0.00096 1.96763 A11 1.87938 0.00025 0.00000 0.00130 0.00039 1.87978 A12 1.92649 0.00017 0.00000 0.00014 0.00005 1.92654 A13 1.92494 -0.00002 0.00000 0.01156 0.00344 1.92838 A14 1.93957 0.00002 0.00000 0.00143 0.00045 1.94002 A15 1.87763 -0.00033 0.00000 -0.00919 -0.00277 1.87486 A16 1.92125 0.00029 0.00000 0.00076 0.00023 1.92148 A17 1.90279 0.00000 0.00000 -0.01017 -0.00304 1.89975 A18 1.89659 0.00002 0.00000 0.00503 0.00152 1.89810 A19 1.77105 -0.00051 0.00000 0.00199 0.00053 1.77159 A20 3.14083 0.00106 0.00000 0.00223 0.00069 3.14152 A21 1.81379 0.00079 0.00000 0.00511 0.00157 1.81535 A22 1.37107 -0.00023 0.00000 -0.00353 -0.00101 1.37006 A23 1.48158 0.00033 0.00000 -0.00862 -0.00258 1.47900 A24 1.96513 -0.00002 0.00000 0.00000 -0.00002 1.96511 A25 2.10221 -0.00001 0.00000 0.00038 0.00012 2.10233 A26 2.21531 0.00003 0.00000 -0.00053 -0.00015 2.21516 A27 1.99441 0.00004 0.00000 0.00414 0.00122 1.99563 A28 2.09030 -0.00001 0.00000 -0.00117 -0.00034 2.08996 A29 2.19844 -0.00004 0.00000 -0.00293 -0.00087 2.19758 A30 1.93787 0.00006 0.00000 0.00066 0.00018 1.93805 A31 2.02111 0.00023 0.00000 0.00055 0.00017 2.02129 A32 2.32394 -0.00030 0.00000 -0.00133 -0.00039 2.32355 A33 1.91296 0.00012 0.00000 -0.00021 -0.00007 1.91289 A34 1.93695 -0.00014 0.00000 0.00100 0.00028 1.93724 A35 2.02191 0.00002 0.00000 -0.00043 -0.00012 2.02179 A36 2.32388 0.00012 0.00000 -0.00058 -0.00017 2.32371 A37 1.98278 -0.00036 0.00000 -0.00728 -0.00216 1.98062 A38 1.91216 0.00004 0.00000 -0.00164 -0.00052 1.91164 A39 1.91137 0.00041 0.00000 0.00307 0.00093 1.91230 A40 1.81810 0.00005 0.00000 0.00007 0.00001 1.81812 A41 1.89823 -0.00004 0.00000 0.00309 0.00092 1.89915 A42 1.94003 -0.00013 0.00000 0.00263 0.00080 1.94083 A43 1.98142 -0.00043 0.00000 -0.00116 -0.00032 1.98109 A44 1.88700 0.00038 0.00000 0.00664 0.00196 1.88896 A45 1.92044 -0.00009 0.00000 -0.00252 -0.00075 1.91969 A46 1.81783 -0.00009 0.00000 -0.00002 -0.00002 1.81782 A47 1.90385 0.00033 0.00000 -0.00313 -0.00095 1.90290 A48 1.95196 -0.00010 0.00000 0.00046 0.00016 1.95211 A49 3.58484 0.00028 0.00000 0.00710 0.00210 3.58694 A50 1.71457 0.00068 0.00000 0.01298 0.00390 1.71847 D1 -1.02094 0.00014 0.00000 -0.05333 -0.01599 -1.03693 D2 3.12354 0.00009 0.00000 -0.05189 -0.01557 3.10797 D3 1.01064 0.00019 0.00000 -0.05613 -0.01685 0.99380 D4 1.11161 -0.00003 0.00000 -0.05826 -0.01748 1.09413 D5 -1.02710 -0.00008 0.00000 -0.05682 -0.01705 -1.04415 D6 -3.13999 0.00002 0.00000 -0.06105 -0.01833 3.12486 D7 3.10464 -0.00007 0.00000 -0.05621 -0.01685 3.08779 D8 0.96594 -0.00012 0.00000 -0.05477 -0.01642 0.94951 D9 -1.14696 -0.00002 0.00000 -0.05901 -0.01770 -1.16466 D10 0.06280 -0.00016 0.00000 0.07197 0.02160 0.08439 D11 2.39947 0.00001 0.00000 0.08497 0.02549 2.42496 D12 -2.06500 0.00005 0.00000 0.07729 0.02320 -2.04180 D13 0.27167 0.00023 0.00000 0.09029 0.02709 0.29876 D14 2.19960 -0.00029 0.00000 0.07394 0.02218 2.22178 D15 -1.74691 -0.00011 0.00000 0.08694 0.02607 -1.72084 D16 0.98984 -0.00025 0.00000 -0.00767 -0.00232 0.98752 D17 -2.11885 -0.00027 0.00000 -0.00286 -0.00087 -2.11972 D18 3.09432 -0.00013 0.00000 -0.00970 -0.00292 3.09141 D19 -0.01437 -0.00015 0.00000 -0.00489 -0.00147 -0.01583 D20 -1.06020 0.00023 0.00000 -0.00661 -0.00198 -1.06218 D21 2.11429 0.00021 0.00000 -0.00180 -0.00053 2.11377 D22 1.01213 -0.00031 0.00000 -0.01498 -0.00449 1.00764 D23 -0.99549 -0.00019 0.00000 -0.01851 -0.00553 -1.00102 D24 -3.13187 -0.00025 0.00000 -0.02177 -0.00651 -3.13838 D25 3.03770 -0.00036 0.00000 -0.02585 -0.00777 3.02993 D26 1.03009 -0.00023 0.00000 -0.02938 -0.00881 1.02127 D27 -1.10630 -0.00030 0.00000 -0.03264 -0.00979 -1.11609 D28 -1.09211 -0.00013 0.00000 -0.02099 -0.00630 -1.09841 D29 -3.09972 -0.00001 0.00000 -0.02451 -0.00734 -3.10706 D30 1.04708 -0.00008 0.00000 -0.02777 -0.00833 1.03876 D31 0.94084 0.00002 0.00000 -0.05441 -0.01632 0.92452 D32 -0.77373 -0.00066 0.00000 -0.06740 -0.02023 -0.79395 D33 -2.20019 -0.00076 0.00000 -0.05606 -0.01683 -2.21702 D34 3.07651 0.00039 0.00000 -0.04448 -0.01333 3.06318 D35 1.36194 -0.00029 0.00000 -0.05746 -0.01724 1.34470 D36 -0.06452 -0.00039 0.00000 -0.04612 -0.01384 -0.07836 D37 -1.13251 0.00022 0.00000 -0.04319 -0.01294 -1.14545 D38 -2.84708 -0.00046 0.00000 -0.05617 -0.01684 -2.86392 D39 2.00965 -0.00056 0.00000 -0.04484 -0.01345 1.99620 D40 -1.06020 -0.00006 0.00000 0.00361 0.00111 -1.05909 D41 2.07367 0.00007 0.00000 0.00959 0.00290 2.07657 D42 3.07658 -0.00027 0.00000 -0.00652 -0.00195 3.07463 D43 -0.07273 -0.00014 0.00000 -0.00053 -0.00016 -0.07289 D44 0.99772 -0.00047 0.00000 -0.00691 -0.00208 0.99565 D45 -2.15158 -0.00034 0.00000 -0.00092 -0.00029 -2.15187 D46 -0.86800 0.00010 0.00000 -0.02039 -0.00613 -0.87413 D47 1.15701 -0.00002 0.00000 -0.02581 -0.00777 1.14925 D48 -2.99414 0.00011 0.00000 -0.02163 -0.00651 -3.00064 D49 -2.95550 0.00031 0.00000 -0.02323 -0.00695 -2.96246 D50 -0.93049 0.00019 0.00000 -0.02865 -0.00859 -0.93909 D51 1.20155 0.00032 0.00000 -0.02447 -0.00734 1.19421 D52 1.23353 -0.00005 0.00000 -0.02114 -0.00633 1.22719 D53 -3.02464 -0.00017 0.00000 -0.02656 -0.00798 -3.03262 D54 -0.89261 -0.00004 0.00000 -0.02238 -0.00672 -0.89932 D55 0.02126 0.00010 0.00000 0.02036 0.00611 0.02737 D56 -3.11206 -0.00004 0.00000 0.01393 0.00419 -3.10787 D57 3.12736 0.00012 0.00000 0.01519 0.00455 3.13192 D58 -0.00595 -0.00002 0.00000 0.00876 0.00263 -0.00332 D59 -0.00076 0.00027 0.00000 0.01097 0.00330 0.00254 D60 3.11933 0.00013 0.00000 0.00647 0.00195 3.12128 D61 -2.02156 -0.00046 0.00000 -0.03453 -0.01033 -2.03189 D62 0.02674 -0.00029 0.00000 -0.02713 -0.00815 0.01860 D63 2.11330 -0.00029 0.00000 -0.02813 -0.00843 2.10487 D64 1.14658 -0.00030 0.00000 -0.02901 -0.00868 1.13790 D65 -3.08830 -0.00013 0.00000 -0.02162 -0.00650 -3.09480 D66 -1.00175 -0.00013 0.00000 -0.02261 -0.00678 -1.00853 D67 -0.02716 -0.00014 0.00000 0.01090 0.00326 -0.02389 D68 -3.14110 -0.00018 0.00000 0.01152 0.00344 -3.13766 D69 2.12204 -0.00016 0.00000 -0.03290 -0.00990 2.11214 D70 0.04244 -0.00005 0.00000 -0.02709 -0.00812 0.03432 D71 -2.02772 0.00009 0.00000 -0.03163 -0.00950 -2.03722 D72 -1.05366 -0.00010 0.00000 -0.03365 -0.01011 -1.06377 D73 -3.13326 0.00001 0.00000 -0.02783 -0.00834 3.14159 D74 1.07977 0.00015 0.00000 -0.03237 -0.00971 1.07006 D75 -0.05421 0.00019 0.00000 0.04249 0.01275 -0.04145 D76 -2.16678 0.00056 0.00000 0.04059 0.01217 -2.15461 D77 2.06276 0.00028 0.00000 0.04408 0.01323 2.07599 D78 2.07281 -0.00018 0.00000 0.03310 0.00994 2.08275 D79 -0.03976 0.00019 0.00000 0.03119 0.00936 -0.03041 D80 -2.09340 -0.00009 0.00000 0.03468 0.01041 -2.08299 D81 -2.16902 -0.00026 0.00000 0.03803 0.01141 -2.15761 D82 2.00159 0.00011 0.00000 0.03613 0.01083 2.01242 D83 -0.05205 -0.00018 0.00000 0.03962 0.01189 -0.04017 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.048466 0.001800 NO RMS Displacement 0.011104 0.001200 NO Predicted change in Energy=-6.947407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217372 0.677814 1.200681 2 6 0 1.419540 1.314370 -0.177005 3 6 0 1.490795 -1.215588 -0.327129 4 6 0 1.161608 -0.839342 1.236109 5 1 0 2.054505 1.019329 1.866473 6 1 0 0.272874 1.106864 1.638921 7 1 0 2.183505 -0.971010 1.779051 8 1 0 1.120510 -1.958760 1.262319 9 6 0 2.719287 0.791081 -0.714030 10 6 0 2.751663 -0.550623 -0.770209 11 1 0 1.570403 -2.326124 -0.468311 12 1 0 1.408745 2.429865 -0.080925 13 1 0 3.525292 1.478399 -0.979614 14 1 0 3.600139 -1.158865 -1.097179 15 6 0 -1.083032 1.175602 -0.618055 16 8 0 -1.813665 0.009849 -0.369511 17 6 0 -1.025746 -1.108882 -0.660664 18 6 0 0.333836 -0.694595 -1.176037 19 6 0 0.305649 0.849466 -1.118999 20 1 0 0.447572 -1.059631 -2.230769 21 1 0 0.445245 1.306844 -2.132481 22 8 0 -1.673696 2.224741 -0.421420 23 8 0 -1.556921 -2.193024 -0.486852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531043 0.000000 3 C 2.448251 2.535409 0.000000 4 C 1.518594 2.588802 1.641231 0.000000 5 H 1.122810 2.160100 3.181904 2.156220 0.000000 6 H 1.126151 2.157658 3.277571 2.177114 1.798236 7 H 1.996633 3.103669 2.230619 1.164644 1.996431 8 H 2.639073 3.588099 1.793255 1.120479 3.179051 9 C 2.436123 1.500523 2.384451 2.981223 2.674514 10 C 2.783435 2.367412 1.492744 2.576227 3.146882 11 H 3.454535 3.655245 1.122302 2.298409 4.108239 12 H 2.179180 1.119678 3.654679 3.533182 2.489774 13 H 3.274312 2.259487 3.438384 3.983511 3.236382 14 H 3.785648 3.423248 2.246225 3.390097 3.989580 15 C 2.974467 2.544925 3.525197 3.540669 4.005176 16 O 3.478342 3.491768 3.524621 3.485885 4.580547 17 C 3.418840 3.476420 2.540790 2.907735 4.517040 18 C 2.883215 2.492540 1.526641 2.554331 3.892955 19 C 2.498324 1.531092 2.509199 3.021800 3.464159 20 H 3.922519 3.286114 2.176346 3.546494 4.867412 21 H 3.478768 2.184764 3.273398 4.057917 4.320187 22 O 3.658206 3.233670 4.675335 4.491655 4.537285 23 O 4.334302 4.610545 3.204601 3.491626 5.375849 6 7 8 9 10 6 H 0.000000 7 H 2.826254 0.000000 8 H 3.202869 1.540332 0.000000 9 C 3.408964 3.099594 3.744820 0.000000 10 C 3.833480 2.645422 2.962209 1.343270 0.000000 11 H 4.231952 2.694970 1.825497 3.331259 2.153816 12 H 2.449165 3.952938 4.598632 2.191793 3.340935 13 H 4.192015 3.925587 4.756397 1.092055 2.181578 14 H 4.867286 3.211672 3.515057 2.173705 1.093974 15 C 2.633846 4.585229 4.267977 3.822917 4.208074 16 O 3.096915 4.642819 3.892001 4.612664 4.617024 17 C 3.447323 4.033672 3.004425 4.199760 3.820010 18 C 3.342598 3.497174 2.857017 2.847992 2.455873 19 C 2.770100 3.903738 3.771049 2.448072 2.839875 20 H 4.438325 4.370352 3.669189 3.299443 2.775096 21 H 3.780632 4.848737 4.758658 2.729337 3.259683 22 O 3.046931 5.471097 5.305115 4.630260 5.235275 23 O 4.330857 4.540751 3.206730 5.219430 4.619704 11 12 13 14 15 11 H 0.000000 12 H 4.774478 0.000000 13 H 4.307833 2.488514 0.000000 14 H 2.424417 4.325964 2.640944 0.000000 15 C 4.396047 2.840886 4.632393 5.254654 0.000000 16 O 4.113204 4.040258 5.570756 5.586114 1.398062 17 C 2.873790 4.334233 5.244779 4.646704 2.285599 18 C 2.166070 3.480941 3.865990 3.300076 2.411741 19 C 3.479565 2.189082 3.283457 3.858437 1.511868 20 H 2.443566 4.209782 4.180831 3.351649 3.152755 21 H 4.151374 2.529504 3.293209 4.135811 2.155537 22 O 5.588985 3.107967 5.281864 6.302284 1.219935 23 O 3.130210 5.507363 6.288962 5.295021 3.404324 16 17 18 19 20 16 O 0.000000 17 C 1.398980 0.000000 18 C 2.399685 1.511856 0.000000 19 C 2.399621 2.412014 1.545371 0.000000 20 H 3.117894 2.153677 1.121894 2.213781 0.000000 21 H 3.145303 3.188384 2.221026 1.120637 2.368517 22 O 2.219917 3.404426 3.622452 2.509144 4.308204 23 O 2.220886 1.219721 2.509029 3.622915 2.888566 21 22 23 21 H 0.000000 22 O 2.874052 0.000000 23 O 4.354978 4.419792 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 -1.012383 -0.670367 1.417100 2 6 0 -1.058958 -1.310015 0.026858 3 6 0 -1.169401 1.217922 -0.133269 4 6 0 -0.993467 0.847612 1.455931 5 1 0 -1.905513 -1.030550 1.994413 6 1 0 -0.108481 -1.079158 1.950081 7 1 0 -2.068077 0.956589 1.891514 8 1 0 -0.979563 1.967637 1.484647 9 6 0 -2.308126 -0.814646 -0.640794 10 6 0 -2.363707 0.526084 -0.701848 11 1 0 -1.258259 2.326583 -0.283382 12 1 0 -1.033824 -2.425092 0.125085 13 1 0 -3.067693 -1.519094 -0.986331 14 1 0 -3.187361 1.116018 -1.114584 15 6 0 1.471964 -1.116529 -0.156561 16 8 0 2.147927 0.064617 0.163665 17 6 0 1.369764 1.166205 -0.207968 18 6 0 0.079224 0.722902 -0.858888 19 6 0 0.134943 -0.820229 -0.797128 20 1 0 0.065885 1.086261 -1.920227 21 1 0 0.109521 -1.279686 -1.818930 22 8 0 2.062092 -2.152749 0.100810 23 8 0 1.856760 2.261488 0.017665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2903154 0.8982260 0.6726539 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 474.5862270077 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003296 -0.000091 0.003992 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.421309308945E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050259931 0.002893764 0.032506933 2 6 0.000105505 0.000582791 -0.000575972 3 6 0.000384835 -0.000681289 -0.000715472 4 6 0.118517869 -0.006036942 -0.075541185 5 1 0.000207222 -0.000154096 -0.000321217 6 1 -0.000419922 0.000256680 -0.000288111 7 1 -0.000687742 -0.000267126 0.000374245 8 1 -0.067972531 0.003250908 0.043732595 9 6 -0.000071227 0.000336319 -0.000000038 10 6 0.000179161 0.000198279 0.000315086 11 1 -0.000116351 -0.000087934 -0.000063654 12 1 0.000172858 0.000009759 0.000053142 13 1 -0.000043010 0.000024140 -0.000116937 14 1 0.000031678 0.000011910 0.000141707 15 6 0.000161910 -0.000803373 0.000679908 16 8 0.000344381 0.000064833 -0.000924968 17 6 0.000134535 0.000485818 0.000130241 18 6 -0.000037826 0.000153525 0.000085602 19 6 -0.000449482 -0.000140995 0.000106206 20 1 -0.000438823 0.000042630 -0.000142514 21 1 -0.000066141 -0.000101790 0.000005632 22 8 0.000317873 0.000099015 0.000344967 23 8 0.000005160 -0.000136824 0.000213806 ------------------------------------------------------------------- Cartesian Forces: Max 0.118517869 RMS 0.020827258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911963 RMS 0.000261819 Search for a saddle point. Step number 76 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 71 73 74 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.04836 0.00085 0.00668 0.01158 0.01455 Eigenvalues --- 0.01591 0.01714 0.02193 0.02701 0.03098 Eigenvalues --- 0.03178 0.03715 0.03913 0.04194 0.04245 Eigenvalues --- 0.04694 0.04966 0.05119 0.05222 0.05346 Eigenvalues --- 0.06007 0.06512 0.07023 0.07470 0.08030 Eigenvalues --- 0.08479 0.09160 0.09924 0.10501 0.10609 Eigenvalues --- 0.11756 0.12487 0.13562 0.14827 0.17157 Eigenvalues --- 0.17472 0.18927 0.23220 0.25603 0.28293 Eigenvalues --- 0.29373 0.31356 0.32337 0.32452 0.33240 Eigenvalues --- 0.34886 0.36146 0.37869 0.37922 0.38140 Eigenvalues --- 0.39130 0.39819 0.40220 0.40592 0.41759 Eigenvalues --- 0.41965 0.43079 0.44107 0.48668 0.61700 Eigenvalues --- 0.77957 1.34247 1.35469 Eigenvectors required to have negative eigenvalues: D11 D13 D15 A20 D39 1 0.45733 0.39339 0.38252 -0.35356 0.24933 D33 D36 A23 A22 A50 1 0.23930 0.23556 -0.21308 0.20801 -0.09868 RFO step: Lambda0=2.195126454D-05 Lambda=-2.70093199D-04. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 5.45D+00 SP=-9.69D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00370455 RMS(Int)= 0.02688293 New curvilinear step failed, DQL= 5.43D+00 SP=-3.87D-01. ITry= 2 IFail=1 DXMaxC= 1.87D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-4.04D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-4.10D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-4.16D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00205530 RMS(Int)= 0.01490692 New curvilinear step failed, DQL= 5.44D+00 SP=-4.06D-01. ITry= 6 IFail=1 DXMaxC= 1.04D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01284780 RMS(Int)= 0.00323063 Iteration 2 RMS(Cart)= 0.00002665 RMS(Int)= 0.00320740 Iteration 3 RMS(Cart)= 0.00001604 RMS(Int)= 0.00319343 Iteration 4 RMS(Cart)= 0.00001611 RMS(Int)= 0.00317952 Iteration 5 RMS(Cart)= 0.00001591 RMS(Int)= 0.00316576 Iteration 6 RMS(Cart)= 0.00001577 RMS(Int)= 0.00315212 Iteration 7 RMS(Cart)= 0.00001564 RMS(Int)= 0.00313861 Iteration 8 RMS(Cart)= 0.00001550 RMS(Int)= 0.00312521 Iteration 9 RMS(Cart)= 0.00001537 RMS(Int)= 0.00311192 Iteration 10 RMS(Cart)= 0.00001523 RMS(Int)= 0.00309875 Iteration 11 RMS(Cart)= 0.00001510 RMS(Int)= 0.00308570 Iteration 12 RMS(Cart)= 0.00001498 RMS(Int)= 0.00307275 Iteration 13 RMS(Cart)= 0.00001485 RMS(Int)= 0.00305992 Iteration 14 RMS(Cart)= 0.00001474 RMS(Int)= 0.00304718 Iteration 15 RMS(Cart)= 0.00001460 RMS(Int)= 0.00303457 Iteration 16 RMS(Cart)= 0.00001448 RMS(Int)= 0.00302205 Iteration 17 RMS(Cart)= 0.00001436 RMS(Int)= 0.00300965 Iteration 18 RMS(Cart)= 0.00001424 RMS(Int)= 0.00299734 Iteration 19 RMS(Cart)= 0.00001412 RMS(Int)= 0.00298514 Iteration 20 RMS(Cart)= 0.00001400 RMS(Int)= 0.00297304 Iteration 21 RMS(Cart)= 0.00001389 RMS(Int)= 0.00296104 Iteration 22 RMS(Cart)= 0.00001378 RMS(Int)= 0.00294914 Iteration 23 RMS(Cart)= 0.00001371 RMS(Int)= 0.00293730 Iteration 24 RMS(Cart)= 0.00001355 RMS(Int)= 0.00292559 Iteration 25 RMS(Cart)= 0.00001345 RMS(Int)= 0.00291398 Iteration 26 RMS(Cart)= 0.00001334 RMS(Int)= 0.00290245 Iteration 27 RMS(Cart)= 0.00001323 RMS(Int)= 0.00289102 Iteration 28 RMS(Cart)= 0.00001313 RMS(Int)= 0.00287969 Iteration 29 RMS(Cart)= 0.00001302 RMS(Int)= 0.00286844 Iteration 30 RMS(Cart)= 0.00001292 RMS(Int)= 0.00285728 Iteration 31 RMS(Cart)= 0.00001282 RMS(Int)= 0.00284621 Iteration 32 RMS(Cart)= 0.00001272 RMS(Int)= 0.00283522 Iteration 33 RMS(Cart)= 0.00001262 RMS(Int)= 0.00282432 Iteration 34 RMS(Cart)= 0.00001252 RMS(Int)= 0.00281351 Iteration 35 RMS(Cart)= 0.00001242 RMS(Int)= 0.00280278 Iteration 36 RMS(Cart)= 0.00001236 RMS(Int)= 0.00279212 Iteration 37 RMS(Cart)= 0.00001223 RMS(Int)= 0.00278155 Iteration 38 RMS(Cart)= 0.00001214 RMS(Int)= 0.00277107 Iteration 39 RMS(Cart)= 0.00001205 RMS(Int)= 0.00276066 Iteration 40 RMS(Cart)= 0.00001196 RMS(Int)= 0.00275034 Iteration 41 RMS(Cart)= 0.00001187 RMS(Int)= 0.00274009 Iteration 42 RMS(Cart)= 0.00001178 RMS(Int)= 0.00272992 Iteration 43 RMS(Cart)= 0.00001169 RMS(Int)= 0.00271983 Iteration 44 RMS(Cart)= 0.00001160 RMS(Int)= 0.00270981 Iteration 45 RMS(Cart)= 0.00001152 RMS(Int)= 0.00269987 Iteration 46 RMS(Cart)= 0.00001143 RMS(Int)= 0.00269000 Iteration 47 RMS(Cart)= 0.00001135 RMS(Int)= 0.00268021 Iteration 48 RMS(Cart)= 0.00001126 RMS(Int)= 0.00267048 Iteration 49 RMS(Cart)= 0.00001118 RMS(Int)= 0.00266083 Iteration 50 RMS(Cart)= 0.00001110 RMS(Int)= 0.00265125 Iteration 51 RMS(Cart)= 0.00001102 RMS(Int)= 0.00264174 Iteration 52 RMS(Cart)= 0.00001094 RMS(Int)= 0.00263229 Iteration 53 RMS(Cart)= 0.00001086 RMS(Int)= 0.00262292 Iteration 54 RMS(Cart)= 0.00001078 RMS(Int)= 0.00261361 Iteration 55 RMS(Cart)= 0.00001071 RMS(Int)= 0.00260437 Iteration 56 RMS(Cart)= 0.00001063 RMS(Int)= 0.00259520 Iteration 57 RMS(Cart)= 0.00001056 RMS(Int)= 0.00258609 Iteration 58 RMS(Cart)= 0.00001048 RMS(Int)= 0.00257705 Iteration 59 RMS(Cart)= 0.00001041 RMS(Int)= 0.00256807 Iteration 60 RMS(Cart)= 0.00001033 RMS(Int)= 0.00255915 Iteration 61 RMS(Cart)= 0.00001026 RMS(Int)= 0.00255030 Iteration 62 RMS(Cart)= 0.00001019 RMS(Int)= 0.00254151 Iteration 63 RMS(Cart)= 0.00001012 RMS(Int)= 0.00253278 Iteration 64 RMS(Cart)= 0.00001005 RMS(Int)= 0.00252411 Iteration 65 RMS(Cart)= 0.00000998 RMS(Int)= 0.00251550 Iteration 66 RMS(Cart)= 0.00000991 RMS(Int)= 0.00250694 Iteration 67 RMS(Cart)= 0.00000984 RMS(Int)= 0.00249845 Iteration 68 RMS(Cart)= 0.00000977 RMS(Int)= 0.00249002 Iteration 69 RMS(Cart)= 0.00000971 RMS(Int)= 0.00248165 Iteration 70 RMS(Cart)= 0.00000964 RMS(Int)= 0.00247333 Iteration 71 RMS(Cart)= 0.00000960 RMS(Int)= 0.00246505 Iteration 72 RMS(Cart)= 0.00000953 RMS(Int)= 0.00245684 Iteration 73 RMS(Cart)= 0.00000945 RMS(Int)= 0.00244869 Iteration 74 RMS(Cart)= 0.00000941 RMS(Int)= 0.00244058 Iteration 75 RMS(Cart)= 0.00000935 RMS(Int)= 0.00243253 Iteration 76 RMS(Cart)= 0.00010019 RMS(Int)= 0.00234593 Iteration 77 RMS(Cart)= 0.00000869 RMS(Int)= 0.00233849 Iteration 78 RMS(Cart)= 0.00000863 RMS(Int)= 0.00233110 Iteration 79 RMS(Cart)= 0.00000858 RMS(Int)= 0.00232375 Iteration 80 RMS(Cart)= 0.00000852 RMS(Int)= 0.00231645 Iteration 81 RMS(Cart)= 0.00000847 RMS(Int)= 0.00230920 Iteration 82 RMS(Cart)= 0.00000841 RMS(Int)= 0.00230199 Iteration 83 RMS(Cart)= 0.00000836 RMS(Int)= 0.00229483 Iteration 84 RMS(Cart)= 0.00000830 RMS(Int)= 0.00228772 Iteration 85 RMS(Cart)= 0.00000826 RMS(Int)= 0.00228065 Iteration 86 RMS(Cart)= 0.00000821 RMS(Int)= 0.00227362 Iteration 87 RMS(Cart)= 0.00000816 RMS(Int)= 0.00226663 Iteration 88 RMS(Cart)= 0.00000810 RMS(Int)= 0.00225969 Iteration 89 RMS(Cart)= 0.00000805 RMS(Int)= 0.00225279 Iteration 90 RMS(Cart)= 0.00000800 RMS(Int)= 0.00224594 Iteration 91 RMS(Cart)= 0.00000796 RMS(Int)= 0.00223913 Iteration 92 RMS(Cart)= 0.00000791 RMS(Int)= 0.00223235 Iteration 93 RMS(Cart)= 0.00000786 RMS(Int)= 0.00222562 Iteration 94 RMS(Cart)= 0.00000781 RMS(Int)= 0.00221893 Iteration 95 RMS(Cart)= 0.00000776 RMS(Int)= 0.00221229 Iteration 96 RMS(Cart)= 0.00000772 RMS(Int)= 0.00220568 Iteration 97 RMS(Cart)= 0.00000767 RMS(Int)= 0.00219911 Iteration 98 RMS(Cart)= 0.00000762 RMS(Int)= 0.00219258 Iteration 99 RMS(Cart)= 0.00000758 RMS(Int)= 0.00218609 Iteration100 RMS(Cart)= 0.00000753 RMS(Int)= 0.00217964 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 7.02D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00123237 RMS(Int)= 0.00899356 Iteration 2 RMS(Cart)= 0.00010651 RMS(Int)= 0.00890703 Iteration 3 RMS(Cart)= 0.00010500 RMS(Int)= 0.00882191 Iteration 4 RMS(Cart)= 0.00010294 RMS(Int)= 0.00873846 Iteration 5 RMS(Cart)= 0.00010095 RMS(Int)= 0.00865664 Iteration 6 RMS(Cart)= 0.00009901 RMS(Int)= 0.00857639 Iteration 7 RMS(Cart)= 0.00009713 RMS(Int)= 0.00849768 Iteration 8 RMS(Cart)= 0.00009530 RMS(Int)= 0.00842046 Iteration 9 RMS(Cart)= 0.00009353 RMS(Int)= 0.00834468 Iteration 10 RMS(Cart)= 0.00009180 RMS(Int)= 0.00827030 Iteration 11 RMS(Cart)= 0.00009013 RMS(Int)= 0.00819728 Iteration 12 RMS(Cart)= 0.00008850 RMS(Int)= 0.00812559 Iteration 13 RMS(Cart)= 0.00008691 RMS(Int)= 0.00805519 Iteration 14 RMS(Cart)= 0.00008537 RMS(Int)= 0.00798604 Iteration 15 RMS(Cart)= 0.00008387 RMS(Int)= 0.00791811 Iteration 16 RMS(Cart)= 0.00008241 RMS(Int)= 0.00785137 Iteration 17 RMS(Cart)= 0.00008099 RMS(Int)= 0.00778579 Iteration 18 RMS(Cart)= 0.00007961 RMS(Int)= 0.00772132 Iteration 19 RMS(Cart)= 0.00007826 RMS(Int)= 0.00765796 Iteration 20 RMS(Cart)= 0.00007695 RMS(Int)= 0.00759566 Iteration 21 RMS(Cart)= 0.00007567 RMS(Int)= 0.00753440 Iteration 22 RMS(Cart)= 0.00007443 RMS(Int)= 0.00747415 Iteration 23 RMS(Cart)= 0.00007321 RMS(Int)= 0.00741489 Iteration 24 RMS(Cart)= 0.00007203 RMS(Int)= 0.00735659 Iteration 25 RMS(Cart)= 0.00007087 RMS(Int)= 0.00729924 Iteration 26 RMS(Cart)= 0.00006974 RMS(Int)= 0.00724280 Iteration 27 RMS(Cart)= 0.00006864 RMS(Int)= 0.00718725 Iteration 28 RMS(Cart)= 0.00006757 RMS(Int)= 0.00713257 Iteration 29 RMS(Cart)= 0.00006652 RMS(Int)= 0.00707875 Iteration 30 RMS(Cart)= 0.00006549 RMS(Int)= 0.00702576 Iteration 31 RMS(Cart)= 0.00006449 RMS(Int)= 0.00697358 Iteration 32 RMS(Cart)= 0.00006352 RMS(Int)= 0.00692220 Iteration 33 RMS(Cart)= 0.00006256 RMS(Int)= 0.00687159 Iteration 34 RMS(Cart)= 0.00006163 RMS(Int)= 0.00682173 Iteration 35 RMS(Cart)= 0.00006072 RMS(Int)= 0.00677262 Iteration 36 RMS(Cart)= 0.00005983 RMS(Int)= 0.00672423 Iteration 37 RMS(Cart)= 0.00005896 RMS(Int)= 0.00667654 Iteration 38 RMS(Cart)= 0.00005811 RMS(Int)= 0.00662955 Iteration 39 RMS(Cart)= 0.00005727 RMS(Int)= 0.00658323 Iteration 40 RMS(Cart)= 0.00005646 RMS(Int)= 0.00653758 Iteration 41 RMS(Cart)= 0.00005566 RMS(Int)= 0.00649257 Iteration 42 RMS(Cart)= 0.00005488 RMS(Int)= 0.00644820 Iteration 43 RMS(Cart)= 0.00005412 RMS(Int)= 0.00640444 Iteration 44 RMS(Cart)= 0.00005337 RMS(Int)= 0.00636129 Iteration 45 RMS(Cart)= 0.00005264 RMS(Int)= 0.00631874 Iteration 46 RMS(Cart)= 0.00005192 RMS(Int)= 0.00627676 Iteration 47 RMS(Cart)= 0.00005122 RMS(Int)= 0.00623536 Iteration 48 RMS(Cart)= 0.00005053 RMS(Int)= 0.00619451 Iteration 49 RMS(Cart)= 0.00004986 RMS(Int)= 0.00615421 Iteration 50 RMS(Cart)= 0.00004920 RMS(Int)= 0.00611444 Iteration 51 RMS(Cart)= 0.00004855 RMS(Int)= 0.00607520 Iteration 52 RMS(Cart)= 0.00004791 RMS(Int)= 0.00603647 Iteration 53 RMS(Cart)= 0.00004729 RMS(Int)= 0.00599825 Iteration 54 RMS(Cart)= 0.00004668 RMS(Int)= 0.00596052 Iteration 55 RMS(Cart)= 0.00004609 RMS(Int)= 0.00592327 Iteration 56 RMS(Cart)= 0.00004550 RMS(Int)= 0.00588650 Iteration 57 RMS(Cart)= 0.00004493 RMS(Int)= 0.00585020 Iteration 58 RMS(Cart)= 0.00004436 RMS(Int)= 0.00581435 Iteration 59 RMS(Cart)= 0.00004381 RMS(Int)= 0.00577894 Iteration 60 RMS(Cart)= 0.00004327 RMS(Int)= 0.00574398 Iteration 61 RMS(Cart)= 0.00004274 RMS(Int)= 0.00570945 Iteration 62 RMS(Cart)= 0.00004221 RMS(Int)= 0.00567534 Iteration 63 RMS(Cart)= 0.00004170 RMS(Int)= 0.00564164 Iteration 64 RMS(Cart)= 0.00004120 RMS(Int)= 0.00560836 Iteration 65 RMS(Cart)= 0.00004070 RMS(Int)= 0.00557547 Iteration 66 RMS(Cart)= 0.00004022 RMS(Int)= 0.00554298 Iteration 67 RMS(Cart)= 0.00003974 RMS(Int)= 0.00551087 Iteration 68 RMS(Cart)= 0.00003927 RMS(Int)= 0.00547914 Iteration 69 RMS(Cart)= 0.00003881 RMS(Int)= 0.00544778 Iteration 70 RMS(Cart)= 0.00003836 RMS(Int)= 0.00541679 Iteration 71 RMS(Cart)= 0.00003792 RMS(Int)= 0.00538616 Iteration 72 RMS(Cart)= 0.00003748 RMS(Int)= 0.00535588 Iteration 73 RMS(Cart)= 0.00003705 RMS(Int)= 0.00532594 Iteration 74 RMS(Cart)= 0.00003663 RMS(Int)= 0.00529635 Iteration 75 RMS(Cart)= 0.00003621 RMS(Int)= 0.00526709 Iteration 76 RMS(Cart)= 0.00003581 RMS(Int)= 0.00523816 Iteration 77 RMS(Cart)= 0.00003541 RMS(Int)= 0.00520955 Iteration 78 RMS(Cart)= 0.00003502 RMS(Int)= 0.00518126 Iteration 79 RMS(Cart)= 0.00003463 RMS(Int)= 0.00515328 Iteration 80 RMS(Cart)= 0.00003425 RMS(Int)= 0.00512561 Iteration 81 RMS(Cart)= 0.00003388 RMS(Int)= 0.00509824 Iteration 82 RMS(Cart)= 0.00003351 RMS(Int)= 0.00507116 Iteration 83 RMS(Cart)= 0.00003315 RMS(Int)= 0.00504438 Iteration 84 RMS(Cart)= 0.00003279 RMS(Int)= 0.00501789 Iteration 85 RMS(Cart)= 0.00003243 RMS(Int)= 0.00499168 Iteration 86 RMS(Cart)= 0.00003207 RMS(Int)= 0.00496576 Iteration 87 RMS(Cart)= 0.00003175 RMS(Int)= 0.00494010 Iteration 88 RMS(Cart)= 0.00003142 RMS(Int)= 0.00491471 Iteration 89 RMS(Cart)= 0.00003109 RMS(Int)= 0.00488959 Iteration 90 RMS(Cart)= 0.00003071 RMS(Int)= 0.00486475 Iteration 91 RMS(Cart)= 0.00003044 RMS(Int)= 0.00484015 Iteration 92 RMS(Cart)= 0.00003013 RMS(Int)= 0.00481579 Iteration 93 RMS(Cart)= 0.00002971 RMS(Int)= 0.00479175 Iteration 94 RMS(Cart)= 0.00002954 RMS(Int)= 0.00476787 Iteration 95 RMS(Cart)= 0.00002921 RMS(Int)= 0.00474425 Iteration 96 RMS(Cart)= 0.00002893 RMS(Int)= 0.00472087 Iteration 97 RMS(Cart)= 0.00002849 RMS(Int)= 0.00469779 Iteration 98 RMS(Cart)= 0.00002814 RMS(Int)= 0.00467498 Iteration 99 RMS(Cart)= 0.00002802 RMS(Int)= 0.00465230 Iteration100 RMS(Cart)= 0.00002754 RMS(Int)= 0.00462995 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 3.36D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00809361 RMS(Int)= 0.00020210 Iteration 2 RMS(Cart)= 0.00008773 RMS(Int)= 0.00014109 Iteration 3 RMS(Cart)= 0.00008525 RMS(Int)= 0.00008383 Iteration 4 RMS(Cart)= 0.00008070 RMS(Int)= 0.00003519 Iteration 5 RMS(Cart)= 0.00006402 RMS(Int)= 0.00001270 Iteration 6 RMS(Cart)= 0.00000686 RMS(Int)= 0.00001152 Iteration 7 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001152 ITry= 9 IFail=0 DXMaxC= 4.20D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89325 -0.00017 0.00000 0.00314 0.00063 2.89388 R2 2.86973 0.00053 0.00000 0.00219 0.00044 2.87017 R3 2.12180 -0.00008 0.00000 -0.00084 -0.00017 2.12164 R4 2.12812 0.00034 0.00000 -0.00003 -0.00001 2.12811 R5 2.83558 0.00000 0.00000 0.00169 0.00034 2.83592 R6 2.11588 0.00001 0.00000 -0.00018 -0.00004 2.11585 R7 2.89334 -0.00040 0.00000 -0.00347 -0.00069 2.89265 R8 3.10148 0.00078 0.00000 -0.00158 -0.00032 3.10116 R9 2.82088 0.00035 0.00000 -0.00105 -0.00021 2.82067 R10 2.12084 0.00009 0.00000 0.00022 0.00004 2.12089 R11 2.88493 0.00021 0.00000 0.00227 0.00045 2.88538 R12 2.20086 -0.00040 0.00000 -0.00272 -0.00054 2.20031 R13 2.11740 0.00027 0.00000 0.00082 0.00016 2.11756 R14 2.53841 0.00051 0.00000 -0.00015 -0.00002 2.53839 R15 2.06369 0.00001 0.00000 -0.00014 -0.00003 2.06366 R16 2.06731 -0.00002 0.00000 0.00013 0.00003 2.06734 R17 2.64195 -0.00041 0.00000 0.00041 0.00008 2.64204 R18 2.85702 -0.00051 0.00000 0.00024 0.00005 2.85706 R19 2.30534 -0.00001 0.00000 0.00006 0.00001 2.30536 R20 2.64369 -0.00036 0.00000 -0.00087 -0.00017 2.64352 R21 2.85699 -0.00035 0.00000 0.00011 0.00002 2.85702 R22 2.30494 0.00015 0.00000 0.00035 0.00007 2.30501 R23 2.92033 -0.00035 0.00000 0.00080 0.00015 2.92048 R24 2.12007 0.00008 0.00000 -0.00083 -0.00017 2.11991 R25 2.11770 -0.00005 0.00000 0.00034 0.00007 2.11777 A1 2.02775 0.00047 0.00000 -0.00393 -0.00086 2.02689 A2 1.88459 -0.00027 0.00000 -0.00214 -0.00041 1.88417 A3 1.87812 -0.00043 0.00000 0.00073 0.00017 1.87829 A4 1.89380 -0.00020 0.00000 0.00082 0.00018 1.89399 A5 1.91851 0.00012 0.00000 0.00056 0.00014 1.91865 A6 1.85321 0.00030 0.00000 0.00471 0.00093 1.85414 A7 1.86652 0.00014 0.00000 -0.01287 -0.00259 1.86393 A8 1.91317 0.00004 0.00000 0.00192 0.00040 1.91357 A9 1.90849 -0.00057 0.00000 0.00474 0.00094 1.90942 A10 1.96763 -0.00010 0.00000 -0.00116 -0.00023 1.96739 A11 1.87978 0.00030 0.00000 0.00588 0.00118 1.88096 A12 1.92654 0.00016 0.00000 0.00134 0.00027 1.92681 A13 1.92838 0.00012 0.00000 0.02091 0.00417 1.93255 A14 1.94002 -0.00002 0.00000 -0.00009 0.00000 1.94002 A15 1.87486 -0.00041 0.00000 -0.02115 -0.00424 1.87062 A16 1.92148 0.00018 0.00000 -0.00331 -0.00066 1.92082 A17 1.89975 0.00013 0.00000 -0.00146 -0.00028 1.89947 A18 1.89810 0.00000 0.00000 0.00445 0.00089 1.89899 A19 1.77159 -0.00049 0.00000 -0.00132 -0.00031 1.77127 A20 3.14152 0.00091 0.00000 0.00018 0.00005 3.14157 A21 1.81535 0.00080 0.00000 0.00950 0.00193 1.81728 A22 1.37006 -0.00015 0.00000 0.00120 0.00028 1.37034 A23 1.47900 0.00042 0.00000 0.00024 0.00005 1.47905 A24 1.96511 -0.00003 0.00000 -0.00137 -0.00029 1.96482 A25 2.10233 0.00000 0.00000 0.00029 0.00006 2.10239 A26 2.21516 0.00003 0.00000 0.00077 0.00016 2.21531 A27 1.99563 -0.00003 0.00000 0.00155 0.00029 1.99593 A28 2.08996 0.00002 0.00000 -0.00138 -0.00027 2.08969 A29 2.19758 0.00001 0.00000 -0.00010 -0.00001 2.19756 A30 1.93805 0.00001 0.00000 0.00029 0.00005 1.93810 A31 2.02129 0.00023 0.00000 0.00028 0.00006 2.02135 A32 2.32355 -0.00024 0.00000 -0.00056 -0.00011 2.32344 A33 1.91289 0.00010 0.00000 -0.00028 -0.00006 1.91283 A34 1.93724 -0.00014 0.00000 0.00097 0.00019 1.93743 A35 2.02179 0.00007 0.00000 0.00075 0.00015 2.02194 A36 2.32371 0.00007 0.00000 -0.00162 -0.00032 2.32339 A37 1.98062 -0.00030 0.00000 -0.00593 -0.00118 1.97944 A38 1.91164 0.00006 0.00000 -0.00296 -0.00061 1.91103 A39 1.91230 0.00032 0.00000 0.00325 0.00065 1.91295 A40 1.81812 0.00006 0.00000 -0.00019 -0.00004 1.81807 A41 1.89915 -0.00002 0.00000 0.00323 0.00064 1.89979 A42 1.94083 -0.00015 0.00000 0.00252 0.00051 1.94134 A43 1.98109 -0.00038 0.00000 -0.00174 -0.00034 1.98075 A44 1.88896 0.00027 0.00000 0.00421 0.00083 1.88979 A45 1.91969 -0.00003 0.00000 0.00153 0.00031 1.92000 A46 1.81782 -0.00003 0.00000 0.00016 0.00003 1.81785 A47 1.90290 0.00028 0.00000 -0.00209 -0.00042 1.90248 A48 1.95211 -0.00011 0.00000 -0.00222 -0.00044 1.95168 A49 3.58694 0.00031 0.00000 0.00818 0.00161 3.58855 A50 1.71847 0.00045 0.00000 0.00185 0.00037 1.71884 D1 -1.03693 0.00007 0.00000 -0.07166 -0.01433 -1.05126 D2 3.10797 0.00008 0.00000 -0.06345 -0.01269 3.09529 D3 0.99380 0.00021 0.00000 -0.06928 -0.01386 0.97994 D4 1.09413 -0.00008 0.00000 -0.07499 -0.01500 1.07913 D5 -1.04415 -0.00007 0.00000 -0.06677 -0.01336 -1.05751 D6 3.12486 0.00006 0.00000 -0.07260 -0.01453 3.11033 D7 3.08779 -0.00007 0.00000 -0.07020 -0.01403 3.07376 D8 0.94951 -0.00007 0.00000 -0.06199 -0.01239 0.93712 D9 -1.16466 0.00007 0.00000 -0.06782 -0.01356 -1.17822 D10 0.08439 -0.00008 0.00000 0.09461 0.01892 0.10331 D11 2.42496 -0.00001 0.00000 0.10886 0.02177 2.44673 D12 -2.04180 0.00010 0.00000 0.09953 0.01991 -2.02189 D13 0.29876 0.00017 0.00000 0.11378 0.02276 0.32153 D14 2.22178 -0.00021 0.00000 0.09312 0.01862 2.24039 D15 -1.72084 -0.00014 0.00000 0.10738 0.02147 -1.69937 D16 0.98752 -0.00020 0.00000 -0.00718 -0.00145 0.98607 D17 -2.11972 -0.00023 0.00000 0.00202 0.00039 -2.11933 D18 3.09141 -0.00011 0.00000 -0.01407 -0.00282 3.08859 D19 -0.01583 -0.00014 0.00000 -0.00487 -0.00097 -0.01681 D20 -1.06218 0.00024 0.00000 -0.00904 -0.00181 -1.06399 D21 2.11377 0.00021 0.00000 0.00016 0.00004 2.11381 D22 1.00764 -0.00032 0.00000 -0.01582 -0.00315 1.00448 D23 -1.00102 -0.00024 0.00000 -0.01771 -0.00352 -1.00454 D24 -3.13838 -0.00025 0.00000 -0.01862 -0.00371 3.14109 D25 3.02993 -0.00029 0.00000 -0.02534 -0.00508 3.02485 D26 1.02127 -0.00020 0.00000 -0.02723 -0.00544 1.01583 D27 -1.11609 -0.00022 0.00000 -0.02815 -0.00563 -1.12172 D28 -1.09841 -0.00011 0.00000 -0.02207 -0.00442 -1.10282 D29 -3.10706 -0.00003 0.00000 -0.02396 -0.00478 -3.11185 D30 1.03876 -0.00004 0.00000 -0.02488 -0.00497 1.03379 D31 0.92452 0.00003 0.00000 -0.06785 -0.01357 0.91094 D32 -0.79395 -0.00043 0.00000 -0.06970 -0.01395 -0.80790 D33 -2.21702 -0.00064 0.00000 -0.06798 -0.01361 -2.23063 D34 3.06318 0.00032 0.00000 -0.05755 -0.01151 3.05167 D35 1.34470 -0.00013 0.00000 -0.05940 -0.01188 1.33283 D36 -0.07836 -0.00035 0.00000 -0.05768 -0.01154 -0.08990 D37 -1.14545 0.00005 0.00000 -0.06520 -0.01303 -1.15848 D38 -2.86392 -0.00040 0.00000 -0.06705 -0.01340 -2.87732 D39 1.99620 -0.00062 0.00000 -0.06533 -0.01307 1.98313 D40 -1.05909 -0.00009 0.00000 0.00189 0.00040 -1.05869 D41 2.07657 0.00005 0.00000 0.01350 0.00271 2.07929 D42 3.07463 -0.00026 0.00000 -0.00997 -0.00199 3.07264 D43 -0.07289 -0.00012 0.00000 0.00164 0.00033 -0.07256 D44 0.99565 -0.00044 0.00000 -0.01253 -0.00251 0.99314 D45 -2.15187 -0.00031 0.00000 -0.00093 -0.00019 -2.15207 D46 -0.87413 0.00023 0.00000 -0.00653 -0.00132 -0.87544 D47 1.14925 0.00017 0.00000 -0.01230 -0.00248 1.14676 D48 -3.00064 0.00023 0.00000 -0.00899 -0.00182 -3.00246 D49 -2.96246 0.00025 0.00000 -0.01859 -0.00371 -2.96617 D50 -0.93909 0.00019 0.00000 -0.02436 -0.00488 -0.94396 D51 1.19421 0.00026 0.00000 -0.02105 -0.00421 1.19000 D52 1.22719 -0.00004 0.00000 -0.01635 -0.00327 1.22392 D53 -3.03262 -0.00010 0.00000 -0.02212 -0.00443 -3.03705 D54 -0.89932 -0.00003 0.00000 -0.01881 -0.00377 -0.90309 D55 0.02737 0.00007 0.00000 0.02455 0.00491 0.03228 D56 -3.10787 -0.00007 0.00000 0.01212 0.00243 -3.10544 D57 3.13192 0.00010 0.00000 0.01461 0.00292 3.13484 D58 -0.00332 -0.00004 0.00000 0.00218 0.00044 -0.00289 D59 0.00254 0.00025 0.00000 0.02026 0.00406 0.00660 D60 3.12128 0.00016 0.00000 0.02079 0.00416 3.12544 D61 -2.03189 -0.00037 0.00000 -0.03594 -0.00717 -2.03906 D62 0.01860 -0.00026 0.00000 -0.03165 -0.00633 0.01227 D63 2.10487 -0.00028 0.00000 -0.03516 -0.00703 2.09784 D64 1.13790 -0.00027 0.00000 -0.03661 -0.00731 1.13059 D65 -3.09480 -0.00016 0.00000 -0.03232 -0.00647 -3.10127 D66 -1.00853 -0.00017 0.00000 -0.03584 -0.00717 -1.01569 D67 -0.02389 -0.00013 0.00000 0.00055 0.00010 -0.02379 D68 -3.13766 -0.00018 0.00000 -0.00246 -0.00050 -3.13816 D69 2.11214 -0.00007 0.00000 -0.02678 -0.00537 2.10677 D70 0.03432 -0.00003 0.00000 -0.01993 -0.00398 0.03033 D71 -2.03722 0.00011 0.00000 -0.02428 -0.00486 -2.04208 D72 -1.06377 -0.00001 0.00000 -0.02300 -0.00461 -1.06838 D73 3.14159 0.00003 0.00000 -0.01615 -0.00322 3.13836 D74 1.07006 0.00018 0.00000 -0.02049 -0.00410 1.06596 D75 -0.04145 0.00012 0.00000 0.03843 0.00768 -0.03377 D76 -2.15461 0.00045 0.00000 0.03828 0.00766 -2.14695 D77 2.07599 0.00019 0.00000 0.04176 0.00835 2.08434 D78 2.08275 -0.00016 0.00000 0.02979 0.00596 2.08870 D79 -0.03041 0.00017 0.00000 0.02965 0.00593 -0.02448 D80 -2.08299 -0.00009 0.00000 0.03313 0.00663 -2.07637 D81 -2.15761 -0.00022 0.00000 0.03469 0.00694 -2.15067 D82 2.01242 0.00011 0.00000 0.03455 0.00691 2.01933 D83 -0.04017 -0.00015 0.00000 0.03803 0.00761 -0.03256 Item Value Threshold Converged? Maximum Force 0.000912 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.042019 0.001800 NO RMS Displacement 0.008277 0.001200 NO Predicted change in Energy=-4.561336D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223380 0.682006 1.199556 2 6 0 1.419822 1.316429 -0.180312 3 6 0 1.491712 -1.213923 -0.325581 4 6 0 1.151379 -0.834713 1.234373 5 1 0 2.070848 1.013928 1.856922 6 1 0 0.287622 1.121100 1.646505 7 1 0 2.165231 -0.976910 1.788997 8 1 0 1.098274 -1.953725 1.260084 9 6 0 2.719423 0.792398 -0.717476 10 6 0 2.753097 -0.549500 -0.767629 11 1 0 1.572908 -2.324724 -0.463933 12 1 0 1.409018 2.432102 -0.086532 13 1 0 3.524693 1.479418 -0.985984 14 1 0 3.602356 -1.158392 -1.091390 15 6 0 -1.083487 1.170574 -0.611482 16 8 0 -1.812907 0.002547 -0.369907 17 6 0 -1.023328 -1.113486 -0.666433 18 6 0 0.336304 -0.694906 -1.178231 19 6 0 0.304143 0.849050 -1.118359 20 1 0 0.454122 -1.058178 -2.233031 21 1 0 0.437901 1.308141 -2.131894 22 8 0 -1.674111 2.217921 -0.405363 23 8 0 -1.552921 -2.199373 -0.498533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531378 0.000000 3 C 2.447978 2.535538 0.000000 4 C 1.518826 2.588591 1.641062 0.000000 5 H 1.122722 2.160014 3.172071 2.156493 0.000000 6 H 1.126148 2.158075 3.285010 2.177415 1.798793 7 H 1.996629 3.113393 2.231871 1.164356 1.994231 8 H 2.639392 3.587762 1.793442 1.120566 3.179477 9 C 2.434203 1.500705 2.384571 2.985961 2.664066 10 C 2.779651 2.367331 1.492634 2.579701 3.130181 11 H 3.453953 3.655390 1.122324 2.298274 4.096450 12 H 2.179753 1.119659 3.654789 3.533164 2.495246 13 H 3.272384 2.259680 3.438493 3.989713 3.226834 14 H 3.780876 3.423194 2.245965 3.394293 3.969512 15 C 2.973246 2.544354 3.521252 3.524625 4.008414 16 O 3.484813 3.494678 3.521686 3.472998 4.589686 17 C 3.428324 3.479912 2.540019 2.901746 4.524062 18 C 2.887328 2.493056 1.526879 2.550402 3.891132 19 C 2.499127 1.530725 2.508920 3.014667 3.464207 20 H 3.924622 3.284052 2.176974 3.543867 4.861599 21 H 3.479596 2.184700 3.276293 4.053718 4.320154 22 O 3.651063 3.230443 4.669728 4.471096 4.537869 23 O 4.346688 4.615120 3.204812 3.489771 5.385645 6 7 8 9 10 6 H 0.000000 7 H 2.819108 0.000000 8 H 3.203284 1.540231 0.000000 9 C 3.407360 3.117690 3.752340 0.000000 10 C 3.833734 2.657933 2.970169 1.343257 0.000000 11 H 4.240237 2.691309 1.826240 3.330951 2.153253 12 H 2.445336 3.963690 4.598414 2.191775 3.340717 13 H 4.187722 3.947431 4.766424 1.092041 2.181639 14 H 4.866170 3.224111 3.525962 2.173698 1.093988 15 C 2.642137 4.574730 4.245477 3.823137 4.207423 16 O 3.119183 4.630960 3.867666 4.613750 4.616420 17 C 3.472988 4.026748 2.986413 4.200379 3.819648 18 C 3.358479 3.496991 2.847912 2.846687 2.455734 19 C 2.778265 3.905190 3.760742 2.448979 2.841889 20 H 4.452839 4.371637 3.663166 3.294409 2.773345 21 H 3.786009 4.855772 4.751987 2.733480 3.266831 22 O 3.043283 5.455521 5.278490 4.629543 5.233548 23 O 4.360542 4.533417 3.190911 5.220302 4.619122 11 12 13 14 15 11 H 0.000000 12 H 4.774587 0.000000 13 H 4.307378 2.488514 0.000000 14 H 2.423363 4.325750 2.641058 0.000000 15 C 4.392643 2.842465 4.633677 5.254666 0.000000 16 O 4.109595 4.045225 5.572314 5.585104 1.398106 17 C 2.872028 4.338639 5.244975 4.645380 2.285513 18 C 2.166960 3.481480 3.863997 3.299918 2.411851 19 C 3.480069 2.188942 3.284332 3.861186 1.511892 20 H 2.446534 4.207296 4.174078 3.350337 3.156105 21 H 4.155484 2.527817 3.297079 4.144901 2.155273 22 O 5.584101 3.106962 5.282998 6.301684 1.219942 23 O 3.128533 5.513020 6.289140 5.292637 3.404360 16 17 18 19 20 16 O 0.000000 17 C 1.398890 0.000000 18 C 2.399778 1.511868 0.000000 19 C 2.399719 2.412046 1.545452 0.000000 20 H 3.120223 2.154100 1.121807 2.214161 0.000000 21 H 3.142502 3.185443 2.220810 1.120673 2.368536 22 O 2.220001 3.404401 3.622658 2.509115 4.313070 23 O 2.220943 1.219758 2.508900 3.622949 2.887739 21 22 23 21 H 0.000000 22 O 2.875622 0.000000 23 O 4.351310 4.419938 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 -1.020764 -0.677403 1.412572 2 6 0 -1.067018 -1.306483 0.017137 3 6 0 -1.162130 1.223362 -0.123561 4 6 0 -0.975614 0.839974 1.461150 5 1 0 -1.925252 -1.025542 1.979322 6 1 0 -0.128471 -1.105406 1.950007 7 1 0 -2.042397 0.964070 1.910928 8 1 0 -0.942321 1.959471 1.497014 9 6 0 -2.313407 -0.798338 -0.646504 10 6 0 -2.362139 0.543197 -0.693920 11 1 0 -1.245716 2.333654 -0.264546 12 1 0 -1.048872 -2.422412 0.106632 13 1 0 -3.076902 -1.495456 -0.998150 14 1 0 -3.183414 1.141514 -1.099302 15 6 0 1.464568 -1.121527 -0.157801 16 8 0 2.148056 0.055588 0.161483 17 6 0 1.375718 1.161694 -0.208538 18 6 0 0.081312 0.726318 -0.857155 19 6 0 0.130613 -0.817330 -0.801110 20 1 0 0.065294 1.094043 -1.916860 21 1 0 0.107010 -1.272343 -1.824983 22 8 0 2.047098 -2.161330 0.102442 23 8 0 1.869121 2.254194 0.016865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2902159 0.8988096 0.6729994 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 474.6157245661 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001944 -0.000398 0.002728 Ang= -0.39 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) = -0.421762521525E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050656372 0.003391000 0.031773938 2 6 0.000227315 0.000561898 -0.000400006 3 6 0.000331639 -0.000746321 -0.000599657 4 6 0.119335297 -0.007130456 -0.074129827 5 1 0.000193779 -0.000163316 -0.000303295 6 1 -0.000359093 0.000210690 -0.000275698 7 1 -0.000636982 -0.000294103 0.000350000 8 1 -0.068385616 0.003941214 0.042939355 9 6 -0.000093886 0.000340062 0.000036373 10 6 0.000095361 0.000213138 0.000242696 11 1 -0.000107655 -0.000072728 -0.000055691 12 1 0.000145609 0.000004835 0.000049547 13 1 -0.000040371 0.000022085 -0.000104734 14 1 0.000035119 0.000017718 0.000136433 15 6 0.000102175 -0.000778833 0.000600285 16 8 0.000356900 0.000099943 -0.000901774 17 6 0.000128158 0.000488197 0.000142889 18 6 -0.000043069 0.000186539 0.000015312 19 6 -0.000452394 -0.000188960 0.000073486 20 1 -0.000434109 0.000050918 -0.000135352 21 1 -0.000036847 -0.000093079 0.000013989 22 8 0.000293223 0.000068685 0.000313988 23 8 0.000001819 -0.000129128 0.000217741 ------------------------------------------------------------------- Cartesian Forces: Max 0.119335297 RMS 0.020822194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868671 RMS 0.000241195 Search for a saddle point. Step number 77 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 73 74 75 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.04766 0.00109 0.00639 0.01157 0.01456 Eigenvalues --- 0.01594 0.01724 0.02192 0.02698 0.03096 Eigenvalues --- 0.03177 0.03719 0.03916 0.04194 0.04246 Eigenvalues --- 0.04692 0.04971 0.05121 0.05223 0.05345 Eigenvalues --- 0.06006 0.06518 0.06991 0.07467 0.08012 Eigenvalues --- 0.08475 0.09159 0.09925 0.10500 0.10608 Eigenvalues --- 0.11755 0.12458 0.13561 0.14823 0.17146 Eigenvalues --- 0.17463 0.18916 0.23214 0.25593 0.28261 Eigenvalues --- 0.29361 0.31355 0.32334 0.32446 0.33239 Eigenvalues --- 0.34880 0.36126 0.37867 0.37920 0.38138 Eigenvalues --- 0.39125 0.39819 0.40217 0.40592 0.41758 Eigenvalues --- 0.41964 0.43078 0.44104 0.48665 0.61697 Eigenvalues --- 0.77946 1.34247 1.35469 Eigenvectors required to have negative eigenvalues: D11 D13 D15 A20 D39 1 0.44954 0.38462 0.37339 -0.35372 0.25328 D33 D36 A23 A22 A50 1 0.24415 0.24043 -0.21220 0.20908 -0.09947 RFO step: Lambda0=1.913597182D-05 Lambda=-2.14784645D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03203917 RMS(Int)= 0.00871996 Iteration 2 RMS(Cart)= 0.00006005 RMS(Int)= 0.00853526 Iteration 3 RMS(Cart)= 0.00005762 RMS(Int)= 0.00835850 Iteration 4 RMS(Cart)= 0.00005525 RMS(Int)= 0.00818916 Iteration 5 RMS(Cart)= 0.00005303 RMS(Int)= 0.00802677 Iteration 6 RMS(Cart)= 0.00005094 RMS(Int)= 0.00787088 Iteration 7 RMS(Cart)= 0.00004898 RMS(Int)= 0.00772108 Iteration 8 RMS(Cart)= 0.00004714 RMS(Int)= 0.00757701 Iteration 9 RMS(Cart)= 0.00004540 RMS(Int)= 0.00743834 Iteration 10 RMS(Cart)= 0.00004376 RMS(Int)= 0.00730474 Iteration 11 RMS(Cart)= 0.00004221 RMS(Int)= 0.00717593 Iteration 12 RMS(Cart)= 0.00004074 RMS(Int)= 0.00705165 Iteration 13 RMS(Cart)= 0.00003935 RMS(Int)= 0.00693164 Iteration 14 RMS(Cart)= 0.00003803 RMS(Int)= 0.00681567 Iteration 15 RMS(Cart)= 0.00003678 RMS(Int)= 0.00670353 Iteration 16 RMS(Cart)= 0.00003559 RMS(Int)= 0.00659503 Iteration 17 RMS(Cart)= 0.00003446 RMS(Int)= 0.00648997 Iteration 18 RMS(Cart)= 0.00003338 RMS(Int)= 0.00638818 Iteration 19 RMS(Cart)= 0.00003235 RMS(Int)= 0.00628949 Iteration 20 RMS(Cart)= 0.00003137 RMS(Int)= 0.00619376 Iteration 21 RMS(Cart)= 0.00003044 RMS(Int)= 0.00610084 Iteration 22 RMS(Cart)= 0.00002955 RMS(Int)= 0.00601059 Iteration 23 RMS(Cart)= 0.00002869 RMS(Int)= 0.00592288 Iteration 24 RMS(Cart)= 0.00002788 RMS(Int)= 0.00583760 Iteration 25 RMS(Cart)= 0.00002709 RMS(Int)= 0.00575461 Iteration 26 RMS(Cart)= 0.00002634 RMS(Int)= 0.00567382 Iteration 27 RMS(Cart)= 0.00002562 RMS(Int)= 0.00559510 Iteration 28 RMS(Cart)= 0.00002493 RMS(Int)= 0.00551837 Iteration 29 RMS(Cart)= 0.00002427 RMS(Int)= 0.00544351 Iteration 30 RMS(Cart)= 0.00002363 RMS(Int)= 0.00537043 Iteration 31 RMS(Cart)= 0.00002302 RMS(Int)= 0.00529902 Iteration 32 RMS(Cart)= 0.00002243 RMS(Int)= 0.00522919 Iteration 33 RMS(Cart)= 0.00002186 RMS(Int)= 0.00516083 Iteration 34 RMS(Cart)= 0.00002131 RMS(Int)= 0.00509383 Iteration 35 RMS(Cart)= 0.00002079 RMS(Int)= 0.00502806 Iteration 36 RMS(Cart)= 0.00002027 RMS(Int)= 0.00496340 Iteration 37 RMS(Cart)= 0.00001978 RMS(Int)= 0.00489966 Iteration 38 RMS(Cart)= 0.00001930 RMS(Int)= 0.00483665 Iteration 39 RMS(Cart)= 0.00001884 RMS(Int)= 0.00477409 Iteration 40 RMS(Cart)= 0.00001838 RMS(Int)= 0.00471155 Iteration 41 RMS(Cart)= 0.00001794 RMS(Int)= 0.00464836 Iteration 42 RMS(Cart)= 0.00001751 RMS(Int)= 0.00458325 Iteration 43 RMS(Cart)= 0.00001708 RMS(Int)= 0.00451330 Iteration 44 RMS(Cart)= 0.00001663 RMS(Int)= 0.00442843 Iteration 45 RMS(Cart)= 0.00000058 RMS(Int)= 0.00433884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89388 -0.00023 0.00000 0.00175 0.00422 2.89810 R2 2.87017 0.00045 0.00000 0.00127 0.00278 2.87294 R3 2.12164 -0.00008 0.00000 -0.00063 0.00133 2.12297 R4 2.12811 0.00027 0.00000 -0.00021 0.00148 2.12960 R5 2.83592 -0.00007 0.00000 0.00017 0.00060 2.83652 R6 2.11585 0.00001 0.00000 -0.00038 -0.00038 2.11547 R7 2.89265 -0.00029 0.00000 -0.00137 -0.00153 2.89112 R8 3.10116 0.00073 0.00000 -0.00045 0.00120 3.10236 R9 2.82067 0.00032 0.00000 -0.00100 -0.00176 2.81891 R10 2.12089 0.00007 0.00000 -0.00023 -0.00012 2.12077 R11 2.88538 0.00025 0.00000 0.00332 0.00530 2.89069 R12 2.20031 -0.00035 0.00000 -0.00284 -0.00075 2.19956 R13 2.11756 0.00029 0.00000 0.00204 0.00268 2.12025 R14 2.53839 0.00047 0.00000 0.00007 -0.00026 2.53813 R15 2.06366 0.00001 0.00000 -0.00007 0.00001 2.06367 R16 2.06734 -0.00002 0.00000 0.00022 0.00039 2.06773 R17 2.64204 -0.00045 0.00000 -0.00067 -0.00072 2.64132 R18 2.85706 -0.00046 0.00000 0.00004 -0.00028 2.85679 R19 2.30536 -0.00003 0.00000 0.00006 0.00085 2.30620 R20 2.64352 -0.00037 0.00000 -0.00099 -0.00057 2.64295 R21 2.85702 -0.00033 0.00000 0.00006 0.00065 2.85766 R22 2.30501 0.00014 0.00000 0.00035 0.00036 2.30537 R23 2.92048 -0.00034 0.00000 0.00028 0.00076 2.92124 R24 2.11991 0.00007 0.00000 -0.00076 -0.00051 2.11940 R25 2.11777 -0.00006 0.00000 0.00003 0.00051 2.11828 A1 2.02689 0.00049 0.00000 -0.00134 -0.00304 2.02385 A2 1.88417 -0.00027 0.00000 -0.00285 -0.00326 1.88092 A3 1.87829 -0.00038 0.00000 -0.00005 0.00069 1.87899 A4 1.89399 -0.00021 0.00000 -0.00181 -0.00164 1.89235 A5 1.91865 0.00008 0.00000 0.00081 0.00209 1.92074 A6 1.85414 0.00029 0.00000 0.00592 0.00591 1.86005 A7 1.86393 0.00012 0.00000 -0.01029 -0.01030 1.85363 A8 1.91357 0.00005 0.00000 0.00236 0.00245 1.91602 A9 1.90942 -0.00051 0.00000 0.00177 0.00280 1.91222 A10 1.96739 -0.00008 0.00000 0.00029 0.00036 1.96775 A11 1.88096 0.00026 0.00000 0.00346 0.00274 1.88370 A12 1.92681 0.00014 0.00000 0.00211 0.00167 1.92848 A13 1.93255 0.00007 0.00000 0.01535 0.01494 1.94749 A14 1.94002 -0.00002 0.00000 0.00088 0.00073 1.94074 A15 1.87062 -0.00033 0.00000 -0.01748 -0.01639 1.85422 A16 1.92082 0.00019 0.00000 -0.00049 -0.00059 1.92023 A17 1.89947 0.00008 0.00000 -0.00257 -0.00327 1.89620 A18 1.89899 0.00000 0.00000 0.00364 0.00390 1.90289 A19 1.77127 -0.00047 0.00000 -0.00156 -0.00239 1.76888 A20 3.14157 0.00087 0.00000 0.00051 0.00002 3.14159 A21 1.81728 0.00074 0.00000 0.01046 0.01031 1.82759 A22 1.37034 -0.00013 0.00000 0.00121 0.00237 1.37271 A23 1.47905 0.00037 0.00000 -0.00336 -0.00484 1.47421 A24 1.96482 -0.00003 0.00000 -0.00088 -0.00089 1.96394 A25 2.10239 0.00000 0.00000 0.00047 0.00078 2.10317 A26 2.21531 0.00003 0.00000 0.00017 -0.00014 2.21517 A27 1.99593 -0.00001 0.00000 0.00300 0.00305 1.99898 A28 2.08969 0.00001 0.00000 -0.00142 -0.00180 2.08789 A29 2.19756 -0.00001 0.00000 -0.00155 -0.00125 2.19631 A30 1.93810 0.00003 0.00000 0.00041 0.00017 1.93827 A31 2.02135 0.00019 0.00000 0.00076 0.00142 2.02277 A32 2.32344 -0.00022 0.00000 -0.00115 -0.00158 2.32186 A33 1.91283 0.00010 0.00000 -0.00021 -0.00019 1.91264 A34 1.93743 -0.00013 0.00000 0.00061 0.00067 1.93810 A35 2.02194 0.00005 0.00000 0.00041 0.00001 2.02195 A36 2.32339 0.00007 0.00000 -0.00094 -0.00061 2.32278 A37 1.97944 -0.00027 0.00000 -0.00678 -0.00540 1.97404 A38 1.91103 0.00005 0.00000 -0.00189 -0.00238 1.90865 A39 1.91295 0.00030 0.00000 0.00552 0.00526 1.91821 A40 1.81807 0.00005 0.00000 -0.00026 -0.00092 1.81716 A41 1.89979 -0.00003 0.00000 0.00105 0.00087 1.90066 A42 1.94134 -0.00013 0.00000 0.00209 0.00229 1.94363 A43 1.98075 -0.00032 0.00000 -0.00243 -0.00240 1.97835 A44 1.88979 0.00025 0.00000 0.00437 0.00416 1.89395 A45 1.92000 -0.00004 0.00000 0.00013 0.00014 1.92014 A46 1.81785 -0.00005 0.00000 -0.00010 0.00032 1.81816 A47 1.90248 0.00025 0.00000 -0.00082 -0.00130 1.90118 A48 1.95168 -0.00009 0.00000 -0.00119 -0.00093 1.95075 A49 3.58855 0.00027 0.00000 0.00889 0.00792 3.59647 A50 1.71884 0.00046 0.00000 0.00613 0.00697 1.72582 D1 -1.05126 0.00008 0.00000 -0.05470 -0.05324 -1.10450 D2 3.09529 0.00008 0.00000 -0.05010 -0.04879 3.04649 D3 0.97994 0.00019 0.00000 -0.05530 -0.05419 0.92575 D4 1.07913 -0.00007 0.00000 -0.06022 -0.05999 1.01914 D5 -1.05751 -0.00007 0.00000 -0.05563 -0.05554 -1.11305 D6 3.11033 0.00004 0.00000 -0.06083 -0.06094 3.04940 D7 3.07376 -0.00006 0.00000 -0.05478 -0.05439 3.01936 D8 0.93712 -0.00006 0.00000 -0.05018 -0.04995 0.88717 D9 -1.17822 0.00005 0.00000 -0.05538 -0.05534 -1.23357 D10 0.10331 -0.00012 0.00000 0.07420 0.07258 0.17589 D11 2.44673 -0.00003 0.00000 0.09617 0.06434 2.51107 D12 -2.02189 0.00007 0.00000 0.08030 0.08023 -1.94166 D13 0.32153 0.00015 0.00000 0.10227 0.07199 0.39352 D14 2.24039 -0.00020 0.00000 0.07380 0.07294 2.31333 D15 -1.69937 -0.00012 0.00000 0.09577 0.06470 -1.63467 D16 0.98607 -0.00018 0.00000 -0.00868 -0.00846 0.97760 D17 -2.11933 -0.00021 0.00000 -0.00208 -0.00203 -2.12135 D18 3.08859 -0.00009 0.00000 -0.01241 -0.01202 3.07657 D19 -0.01681 -0.00012 0.00000 -0.00581 -0.00558 -0.02239 D20 -1.06399 0.00021 0.00000 -0.00716 -0.00777 -1.07175 D21 2.11381 0.00018 0.00000 -0.00056 -0.00133 2.11248 D22 1.00448 -0.00027 0.00000 -0.01167 -0.01071 0.99377 D23 -1.00454 -0.00018 0.00000 -0.01294 -0.01237 -1.01691 D24 3.14109 -0.00021 0.00000 -0.01435 -0.01399 3.12711 D25 3.02485 -0.00025 0.00000 -0.02102 -0.01994 3.00491 D26 1.01583 -0.00017 0.00000 -0.02230 -0.02160 0.99423 D27 -1.12172 -0.00019 0.00000 -0.02371 -0.02322 -1.14494 D28 -1.10282 -0.00009 0.00000 -0.01706 -0.01663 -1.11945 D29 -3.11185 -0.00001 0.00000 -0.01833 -0.01828 -3.13013 D30 1.03379 -0.00003 0.00000 -0.01974 -0.01990 1.01389 D31 0.91094 0.00004 0.00000 -0.05518 -0.05409 0.85685 D32 -0.80790 -0.00043 0.00000 -0.06131 -0.06107 -0.86897 D33 -2.23063 -0.00060 0.00000 -0.05555 -0.05411 -2.28474 D34 3.05167 0.00031 0.00000 -0.04441 -0.04368 3.00799 D35 1.33283 -0.00015 0.00000 -0.05054 -0.05066 1.28217 D36 -0.08990 -0.00032 0.00000 -0.04478 -0.04370 -0.13360 D37 -1.15848 0.00010 0.00000 -0.05018 -0.04850 -1.20698 D38 -2.87732 -0.00036 0.00000 -0.05631 -0.05548 -2.93280 D39 1.98313 -0.00054 0.00000 -0.05055 -0.04852 1.93462 D40 -1.05869 -0.00007 0.00000 0.00224 0.00221 -1.05648 D41 2.07929 0.00004 0.00000 0.00912 0.00890 2.08818 D42 3.07264 -0.00022 0.00000 -0.00906 -0.00868 3.06396 D43 -0.07256 -0.00012 0.00000 -0.00218 -0.00200 -0.07456 D44 0.99314 -0.00038 0.00000 -0.01165 -0.01110 0.98204 D45 -2.15207 -0.00027 0.00000 -0.00477 -0.00442 -2.15648 D46 -0.87544 0.00019 0.00000 -0.00544 -0.00540 -0.88084 D47 1.14676 0.00013 0.00000 -0.01109 -0.01131 1.13545 D48 -3.00246 0.00019 0.00000 -0.00617 -0.00662 -3.00908 D49 -2.96617 0.00025 0.00000 -0.01236 -0.01210 -2.97827 D50 -0.94396 0.00018 0.00000 -0.01801 -0.01802 -0.96198 D51 1.19000 0.00025 0.00000 -0.01308 -0.01332 1.17668 D52 1.22392 -0.00003 0.00000 -0.01240 -0.01176 1.21217 D53 -3.03705 -0.00009 0.00000 -0.01805 -0.01767 -3.05472 D54 -0.90309 -0.00002 0.00000 -0.01313 -0.01298 -0.91607 D55 0.03228 0.00005 0.00000 0.02074 0.02034 0.05262 D56 -3.10544 -0.00006 0.00000 0.01335 0.01318 -3.09226 D57 3.13484 0.00008 0.00000 0.01362 0.01343 -3.13492 D58 -0.00289 -0.00003 0.00000 0.00624 0.00626 0.00338 D59 0.00660 0.00024 0.00000 0.02078 0.02097 0.02757 D60 3.12544 0.00016 0.00000 0.02151 0.02143 -3.13631 D61 -2.03906 -0.00034 0.00000 -0.03120 -0.03148 -2.07054 D62 0.01227 -0.00023 0.00000 -0.02724 -0.02751 -0.01524 D63 2.09784 -0.00024 0.00000 -0.02908 -0.02905 2.06879 D64 1.13059 -0.00024 0.00000 -0.03214 -0.03211 1.09847 D65 -3.10127 -0.00014 0.00000 -0.02818 -0.02814 -3.12941 D66 -1.01569 -0.00015 0.00000 -0.03002 -0.02968 -1.04537 D67 -0.02379 -0.00014 0.00000 -0.00498 -0.00501 -0.02880 D68 -3.13816 -0.00018 0.00000 -0.00735 -0.00735 3.13767 D69 2.10677 -0.00005 0.00000 -0.01797 -0.01835 2.08842 D70 0.03033 -0.00001 0.00000 -0.01193 -0.01206 0.01827 D71 -2.04208 0.00013 0.00000 -0.01471 -0.01464 -2.05672 D72 -1.06838 -0.00001 0.00000 -0.01501 -0.01544 -1.08382 D73 3.13836 0.00004 0.00000 -0.00897 -0.00916 3.12921 D74 1.06596 0.00017 0.00000 -0.01175 -0.01173 1.05422 D75 -0.03377 0.00012 0.00000 0.03091 0.03026 -0.00351 D76 -2.14695 0.00039 0.00000 0.03163 0.03083 -2.11613 D77 2.08434 0.00017 0.00000 0.03325 0.03264 2.11698 D78 2.08870 -0.00014 0.00000 0.02180 0.02217 2.11087 D79 -0.02448 0.00014 0.00000 0.02251 0.02273 -0.00175 D80 -2.07637 -0.00008 0.00000 0.02413 0.02454 -2.05182 D81 -2.15067 -0.00021 0.00000 0.02389 0.02377 -2.12690 D82 2.01933 0.00007 0.00000 0.02461 0.02433 2.04366 D83 -0.03256 -0.00015 0.00000 0.02623 0.02615 -0.00641 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.159313 0.001800 NO RMS Displacement 0.032603 0.001200 NO Predicted change in Energy=-9.663929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246193 0.697528 1.194957 2 6 0 1.420442 1.325775 -0.193173 3 6 0 1.496208 -1.208695 -0.319185 4 6 0 1.112577 -0.816522 1.228136 5 1 0 2.134822 0.989254 1.817307 6 1 0 0.346069 1.175458 1.675934 7 1 0 2.090538 -1.002321 1.831351 8 1 0 1.013969 -1.933898 1.252626 9 6 0 2.718535 0.798479 -0.731672 10 6 0 2.757692 -0.543829 -0.757124 11 1 0 1.583609 -2.320305 -0.446294 12 1 0 1.408696 2.441929 -0.108028 13 1 0 3.520665 1.483622 -1.014030 14 1 0 3.611767 -1.154113 -1.065947 15 6 0 -1.084399 1.150523 -0.586296 16 8 0 -1.810385 -0.025108 -0.375418 17 6 0 -1.013596 -1.130856 -0.689250 18 6 0 0.346230 -0.696271 -1.188039 19 6 0 0.298416 0.847189 -1.116567 20 1 0 0.476950 -1.052512 -2.243430 21 1 0 0.409876 1.313929 -2.129606 22 8 0 -1.672417 2.191352 -0.340819 23 8 0 -1.536977 -2.222825 -0.541069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533611 0.000000 3 C 2.447206 2.538732 0.000000 4 C 1.520296 2.589273 1.641699 0.000000 5 H 1.123426 2.160004 3.131039 2.157066 0.000000 6 H 1.126934 2.161118 3.314741 2.180835 1.803967 7 H 2.001850 3.157176 2.240675 1.163958 1.992117 8 H 2.642283 3.589015 1.796960 1.121986 3.181194 9 C 2.426907 1.501022 2.385996 3.004692 2.621909 10 C 2.763370 2.366791 1.491704 2.592687 3.060393 11 H 3.451792 3.658496 1.122262 2.299337 4.047333 12 H 2.183372 1.119458 3.657772 3.534193 2.518817 13 H 3.266618 2.260456 3.439449 4.014582 3.190836 14 H 3.759814 3.422497 2.244153 3.409214 3.884397 15 C 2.968118 2.541552 3.506678 3.462388 4.020784 16 O 3.511546 3.506614 3.512492 3.426577 4.626191 17 C 3.464083 3.493662 2.538134 2.880240 4.548652 18 C 2.903667 2.496470 1.529685 2.537646 3.882289 19 C 2.502763 1.529916 2.509418 2.988046 3.464129 20 H 3.934066 3.278716 2.183116 3.537157 4.838071 21 H 3.483116 2.184298 3.289586 4.038198 4.319604 22 O 3.620553 3.215089 4.647685 4.389204 4.538460 23 O 4.391843 4.632485 3.205917 3.482515 5.418625 6 7 8 9 10 6 H 0.000000 7 H 2.794647 0.000000 8 H 3.208329 1.536802 0.000000 9 C 3.401069 3.194738 3.782707 0.000000 10 C 3.832968 2.712105 3.001992 1.343120 0.000000 11 H 4.272670 2.679874 1.833065 3.331113 2.151965 12 H 2.432210 4.011104 4.599462 2.192153 3.340040 13 H 4.172402 4.039972 4.806319 1.092045 2.181442 14 H 4.858971 3.275899 3.568249 2.173067 1.094195 15 C 2.676666 4.534312 4.159139 3.821960 4.202580 16 O 3.209314 4.587154 3.777696 4.616961 4.613253 17 C 3.572376 4.000700 2.920065 4.201540 3.817306 18 C 3.421361 3.500428 2.816814 2.840842 2.454400 19 C 2.812133 3.914411 3.722840 2.451019 2.848187 20 H 4.510254 4.382924 3.645221 3.276626 2.769413 21 H 3.808593 4.886596 4.727876 2.747692 3.293511 22 O 3.028798 5.392375 5.174305 4.623129 5.223064 23 O 4.473175 4.502985 3.131797 5.222451 4.616264 11 12 13 14 15 11 H 0.000000 12 H 4.777435 0.000000 13 H 4.306318 2.489901 0.000000 14 H 2.420206 4.324656 2.639819 0.000000 15 C 4.380013 2.848156 4.636867 5.253131 0.000000 16 O 4.097822 4.064511 5.577114 5.581328 1.397724 17 C 2.866930 4.355469 5.244093 4.640735 2.284798 18 C 2.172275 3.484761 3.854771 3.299736 2.412352 19 C 3.483389 2.189308 3.286100 3.871184 1.511746 20 H 2.462050 4.199905 4.148205 3.350203 3.168164 21 H 4.173589 2.521271 3.309126 4.180276 2.154384 22 O 5.564879 3.100039 5.284146 6.296074 1.220389 23 O 3.123546 5.533936 6.288179 5.284620 3.403872 16 17 18 19 20 16 O 0.000000 17 C 1.398586 0.000000 18 C 2.400375 1.512210 0.000000 19 C 2.399426 2.411770 1.545853 0.000000 20 H 3.126808 2.154841 1.121537 2.215977 0.000000 21 H 3.130457 3.174567 2.220699 1.120946 2.370126 22 O 2.221019 3.404779 3.623684 2.508534 4.331554 23 O 2.220845 1.219951 2.509064 3.622823 2.885060 21 22 23 21 H 0.000000 22 O 2.881940 0.000000 23 O 4.338470 4.420792 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 -1.053728 -0.701392 1.394659 2 6 0 -1.098173 -1.292340 -0.019825 3 6 0 -1.133885 1.245273 -0.086181 4 6 0 -0.907657 0.809442 1.480359 5 1 0 -2.002054 -0.996749 1.919567 6 1 0 -0.210164 -1.203139 1.948401 7 1 0 -1.937855 0.993086 1.990031 8 1 0 -0.799859 1.924445 1.543609 9 6 0 -2.331617 -0.734514 -0.668295 10 6 0 -2.353603 0.608413 -0.662268 11 1 0 -1.196430 2.360779 -0.192038 12 1 0 -1.106861 -2.410332 0.036789 13 1 0 -3.109643 -1.401647 -1.045351 14 1 0 -3.166746 1.237541 -1.036779 15 6 0 1.434851 -1.140646 -0.162183 16 8 0 2.149387 0.019579 0.149184 17 6 0 1.399091 1.143335 -0.211745 18 6 0 0.089945 0.739494 -0.851925 19 6 0 0.113873 -0.805771 -0.816593 20 1 0 0.066908 1.123734 -1.905335 21 1 0 0.096976 -1.245496 -1.847551 22 8 0 1.984774 -2.195021 0.112091 23 8 0 1.917233 2.224195 0.015304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2895817 0.9012259 0.6744968 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 474.7082133852 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.007300 -0.001491 0.010808 Ang= -1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.422754887239E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051434326 0.005175582 0.029050074 2 6 0.000173184 -0.000350308 0.000423748 3 6 -0.000899481 -0.000094580 -0.000283819 4 6 0.121897588 -0.011778702 -0.068570912 5 1 -0.000525051 -0.000309564 -0.000431468 6 1 0.000443292 -0.000363888 -0.000454696 7 1 -0.000598076 0.000380489 -0.000189769 8 1 -0.069845971 0.007195008 0.039271940 9 6 0.000047139 0.000498580 0.000160583 10 6 0.000398426 -0.000154823 -0.000090019 11 1 -0.000116943 0.000122447 0.000044559 12 1 0.000027919 -0.000073951 0.000065197 13 1 -0.000042644 0.000027156 0.000009987 14 1 -0.000003037 0.000056974 -0.000007973 15 6 -0.000418050 0.000339024 0.000215855 16 8 0.000142610 0.000138620 -0.000497314 17 6 0.000188030 0.000302323 0.000092777 18 6 0.000200539 -0.000005310 0.000668946 19 6 -0.000071140 -0.000163125 0.000104229 20 1 -0.000124750 0.000083110 0.000122592 21 1 0.000023337 -0.000183062 0.000086398 22 8 0.000446513 -0.000835672 0.000044891 23 8 0.000090890 -0.000006327 0.000164192 ------------------------------------------------------------------- Cartesian Forces: Max 0.121897588 RMS 0.020744864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001893159 RMS 0.000336278 Search for a saddle point. Step number 78 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 75 76 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.04759 0.00124 0.00643 0.01157 0.01455 Eigenvalues --- 0.01593 0.01726 0.02189 0.02695 0.03095 Eigenvalues --- 0.03176 0.03716 0.03917 0.04194 0.04245 Eigenvalues --- 0.04691 0.04964 0.05118 0.05220 0.05339 Eigenvalues --- 0.06003 0.06536 0.06988 0.07464 0.08002 Eigenvalues --- 0.08474 0.09154 0.09910 0.10497 0.10604 Eigenvalues --- 0.11749 0.12450 0.13554 0.14811 0.17092 Eigenvalues --- 0.17426 0.18872 0.23200 0.25554 0.28134 Eigenvalues --- 0.29315 0.31344 0.32322 0.32415 0.33233 Eigenvalues --- 0.34834 0.36053 0.37860 0.37912 0.38132 Eigenvalues --- 0.39106 0.39817 0.40208 0.40591 0.41756 Eigenvalues --- 0.41958 0.43068 0.44099 0.48646 0.61692 Eigenvalues --- 0.77901 1.34247 1.35469 Eigenvectors required to have negative eigenvalues: D11 D13 D15 A20 D39 1 0.44592 0.38102 0.36984 -0.35326 0.25561 D33 D36 A23 A22 A50 1 0.24710 0.24303 -0.21352 0.20604 -0.10095 RFO step: Lambda0=7.860185632D-05 Lambda=-1.11330858D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00420823 RMS(Int)= 0.00050354 SLEqS3 Cycle: 81 Max:0.116495E-02 RMS:0.227736E-03 Conv:0.409883E-04 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00050353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89810 -0.00102 0.00000 -0.00171 -0.00038 2.89772 R2 2.87294 -0.00077 0.00000 -0.00191 0.00005 2.87299 R3 2.12297 -0.00073 0.00000 -0.00170 -0.00175 2.12122 R4 2.12960 -0.00070 0.00000 -0.00143 -0.00125 2.12835 R5 2.83652 -0.00008 0.00000 0.00004 -0.00021 2.83631 R6 2.11547 -0.00007 0.00000 -0.00015 -0.00002 2.11545 R7 2.89112 -0.00035 0.00000 -0.00030 -0.00028 2.89084 R8 3.10236 -0.00022 0.00000 -0.00133 0.00043 3.10279 R9 2.81891 0.00043 0.00000 0.00110 0.00103 2.81995 R10 2.12077 -0.00014 0.00000 -0.00024 -0.00038 2.12039 R11 2.89069 -0.00078 0.00000 -0.00243 -0.00078 2.88990 R12 2.19956 -0.00066 0.00000 -0.00220 -0.00227 2.19730 R13 2.12025 -0.00017 0.00000 -0.00031 0.00003 2.12028 R14 2.53813 0.00034 0.00000 0.00038 0.00016 2.53829 R15 2.06367 -0.00002 0.00000 -0.00012 -0.00014 2.06352 R16 2.06773 -0.00003 0.00000 -0.00018 -0.00023 2.06750 R17 2.64132 -0.00043 0.00000 -0.00002 -0.00005 2.64126 R18 2.85679 -0.00010 0.00000 0.00025 0.00003 2.85681 R19 2.30620 -0.00092 0.00000 -0.00068 -0.00049 2.30571 R20 2.64295 -0.00032 0.00000 -0.00049 -0.00017 2.64277 R21 2.85766 -0.00032 0.00000 -0.00048 -0.00028 2.85738 R22 2.30537 -0.00001 0.00000 0.00006 0.00000 2.30538 R23 2.92124 -0.00055 0.00000 -0.00021 0.00050 2.92174 R24 2.11940 -0.00016 0.00000 -0.00033 -0.00019 2.11921 R25 2.11828 -0.00015 0.00000 -0.00036 -0.00012 2.11816 A1 2.02385 0.00057 0.00000 0.00048 0.00125 2.02510 A2 1.88092 -0.00022 0.00000 0.00119 0.00066 1.88158 A3 1.87899 -0.00012 0.00000 -0.00063 -0.00078 1.87820 A4 1.89235 -0.00027 0.00000 -0.00120 -0.00141 1.89093 A5 1.92074 -0.00014 0.00000 -0.00066 -0.00072 1.92001 A6 1.86005 0.00016 0.00000 0.00092 0.00107 1.86112 A7 1.85363 0.00006 0.00000 -0.00092 -0.00121 1.85242 A8 1.91602 0.00011 0.00000 0.00066 0.00085 1.91687 A9 1.91222 -0.00041 0.00000 -0.00133 -0.00043 1.91179 A10 1.96775 -0.00013 0.00000 -0.00051 -0.00050 1.96725 A11 1.88370 0.00031 0.00000 0.00120 0.00078 1.88448 A12 1.92848 0.00005 0.00000 0.00080 0.00044 1.92892 A13 1.94749 -0.00008 0.00000 0.00266 0.00277 1.95026 A14 1.94074 0.00003 0.00000 0.00031 -0.00029 1.94045 A15 1.85422 -0.00011 0.00000 -0.00457 -0.00324 1.85098 A16 1.92023 0.00009 0.00000 -0.00059 -0.00043 1.91980 A17 1.89620 0.00024 0.00000 0.00138 0.00013 1.89633 A18 1.90289 -0.00018 0.00000 0.00069 0.00097 1.90386 A19 1.76888 -0.00027 0.00000 -0.00067 -0.00202 1.76686 A20 3.14159 0.00189 0.00000 0.00059 0.00000 3.14159 A21 1.82759 0.00024 0.00000 0.00306 0.00380 1.83139 A22 1.37271 -0.00104 0.00000 0.00027 0.00202 1.37473 A23 1.47421 0.00122 0.00000 0.00262 0.00170 1.47591 A24 1.96394 -0.00014 0.00000 -0.00047 -0.00049 1.96344 A25 2.10317 0.00002 0.00000 -0.00018 -0.00017 2.10301 A26 2.21517 0.00012 0.00000 0.00056 0.00058 2.21575 A27 1.99898 -0.00026 0.00000 -0.00018 0.00035 1.99934 A28 2.08789 0.00018 0.00000 0.00012 -0.00021 2.08768 A29 2.19631 0.00008 0.00000 0.00006 -0.00015 2.19616 A30 1.93827 0.00005 0.00000 0.00013 0.00020 1.93847 A31 2.02277 -0.00013 0.00000 -0.00067 -0.00035 2.02241 A32 2.32186 0.00008 0.00000 0.00057 0.00019 2.32205 A33 1.91264 -0.00008 0.00000 -0.00013 -0.00018 1.91246 A34 1.93810 0.00007 0.00000 -0.00010 0.00005 1.93815 A35 2.02195 -0.00001 0.00000 0.00044 0.00028 2.02223 A36 2.32278 -0.00006 0.00000 -0.00030 -0.00029 2.32248 A37 1.97404 -0.00018 0.00000 -0.00150 -0.00089 1.97315 A38 1.90865 0.00015 0.00000 0.00003 0.00016 1.90881 A39 1.91821 0.00002 0.00000 0.00106 0.00086 1.91907 A40 1.81716 0.00002 0.00000 0.00044 0.00008 1.81724 A41 1.90066 0.00001 0.00000 -0.00006 -0.00013 1.90053 A42 1.94363 -0.00002 0.00000 -0.00003 -0.00015 1.94348 A43 1.97835 -0.00007 0.00000 0.00060 0.00100 1.97935 A44 1.89395 -0.00002 0.00000 0.00014 -0.00011 1.89384 A45 1.92014 0.00005 0.00000 0.00021 0.00003 1.92017 A46 1.81816 -0.00005 0.00000 -0.00057 -0.00040 1.81776 A47 1.90118 0.00007 0.00000 0.00051 0.00008 1.90126 A48 1.95075 0.00002 0.00000 -0.00097 -0.00063 1.95012 A49 3.59647 -0.00002 0.00000 0.00239 0.00178 3.59826 A50 1.72582 0.00047 0.00000 -0.00168 -0.00149 1.72433 D1 -1.10450 0.00004 0.00000 -0.00757 -0.00721 -1.11171 D2 3.04649 0.00010 0.00000 -0.00676 -0.00636 3.04014 D3 0.92575 0.00023 0.00000 -0.00732 -0.00717 0.91859 D4 1.01914 -0.00010 0.00000 -0.00789 -0.00769 1.01145 D5 -1.11305 -0.00004 0.00000 -0.00709 -0.00684 -1.11989 D6 3.04940 0.00009 0.00000 -0.00764 -0.00765 3.04175 D7 3.01936 -0.00008 0.00000 -0.00654 -0.00652 3.01285 D8 0.88717 -0.00002 0.00000 -0.00574 -0.00566 0.88151 D9 -1.23357 0.00012 0.00000 -0.00629 -0.00647 -1.24004 D10 0.17589 -0.00035 0.00000 0.01018 0.00960 0.18549 D11 2.51107 -0.00009 0.00000 0.04389 0.04376 2.55483 D12 -1.94166 -0.00024 0.00000 0.00922 0.00897 -1.93269 D13 0.39352 0.00003 0.00000 0.04293 0.04313 0.43665 D14 2.31333 -0.00020 0.00000 0.00917 0.00890 2.32222 D15 -1.63467 0.00006 0.00000 0.04287 0.04305 -1.59162 D16 0.97760 -0.00008 0.00000 -0.00175 -0.00170 0.97591 D17 -2.12135 -0.00015 0.00000 0.00013 0.00007 -2.12128 D18 3.07657 0.00002 0.00000 -0.00184 -0.00173 3.07484 D19 -0.02239 -0.00005 0.00000 0.00004 0.00004 -0.02235 D20 -1.07175 0.00021 0.00000 -0.00032 -0.00095 -1.07271 D21 2.11248 0.00014 0.00000 0.00156 0.00081 2.11329 D22 0.99377 -0.00007 0.00000 -0.00087 0.00000 0.99377 D23 -1.01691 0.00004 0.00000 -0.00061 0.00000 -1.01691 D24 3.12711 0.00000 0.00000 0.00037 0.00083 3.12794 D25 3.00491 -0.00005 0.00000 -0.00201 -0.00124 3.00367 D26 0.99423 0.00007 0.00000 -0.00174 -0.00124 0.99299 D27 -1.14494 0.00003 0.00000 -0.00077 -0.00041 -1.14535 D28 -1.11945 0.00003 0.00000 -0.00133 -0.00106 -1.12051 D29 -3.13013 0.00014 0.00000 -0.00107 -0.00107 -3.13120 D30 1.01389 0.00010 0.00000 -0.00009 -0.00023 1.01365 D31 0.85685 0.00044 0.00000 -0.00775 -0.00736 0.84949 D32 -0.86897 -0.00003 0.00000 -0.00606 -0.00587 -0.87484 D33 -2.28474 -0.00096 0.00000 -0.00818 -0.00736 -2.29210 D34 3.00799 0.00052 0.00000 -0.00636 -0.00613 3.00186 D35 1.28217 0.00005 0.00000 -0.00468 -0.00464 1.27753 D36 -0.13360 -0.00087 0.00000 -0.00679 -0.00613 -0.13973 D37 -1.20698 0.00026 0.00000 -0.00810 -0.00706 -1.21404 D38 -2.93280 -0.00022 0.00000 -0.00641 -0.00557 -2.93837 D39 1.93462 -0.00114 0.00000 -0.00853 -0.00706 1.92755 D40 -1.05648 -0.00006 0.00000 0.00113 0.00059 -1.05589 D41 2.08818 -0.00003 0.00000 0.00244 0.00183 2.09002 D42 3.06396 -0.00011 0.00000 -0.00072 -0.00068 3.06328 D43 -0.07456 -0.00008 0.00000 0.00058 0.00057 -0.07400 D44 0.98204 -0.00008 0.00000 -0.00206 -0.00168 0.98036 D45 -2.15648 -0.00005 0.00000 -0.00075 -0.00044 -2.15692 D46 -0.88084 -0.00003 0.00000 0.00098 0.00116 -0.87968 D47 1.13545 -0.00002 0.00000 0.00066 0.00084 1.13629 D48 -3.00908 0.00006 0.00000 0.00132 0.00132 -3.00776 D49 -2.97827 -0.00001 0.00000 -0.00035 -0.00037 -2.97865 D50 -0.96198 0.00001 0.00000 -0.00067 -0.00070 -0.96267 D51 1.17668 0.00009 0.00000 0.00000 -0.00022 1.17646 D52 1.21217 -0.00016 0.00000 -0.00086 -0.00050 1.21167 D53 -3.05472 -0.00014 0.00000 -0.00119 -0.00082 -3.05554 D54 -0.91607 -0.00006 0.00000 -0.00052 -0.00034 -0.91641 D55 0.05262 -0.00008 0.00000 0.00252 0.00213 0.05475 D56 -3.09226 -0.00012 0.00000 0.00112 0.00079 -3.09147 D57 -3.13492 -0.00001 0.00000 0.00047 0.00020 -3.13472 D58 0.00338 -0.00004 0.00000 -0.00094 -0.00114 0.00224 D59 0.02757 0.00012 0.00000 0.00731 0.00734 0.03491 D60 -3.13631 0.00016 0.00000 0.00886 0.00875 -3.12756 D61 -2.07054 0.00001 0.00000 -0.00466 -0.00477 -2.07531 D62 -0.01524 -0.00008 0.00000 -0.00453 -0.00464 -0.01988 D63 2.06879 -0.00005 0.00000 -0.00571 -0.00555 2.06324 D64 1.09847 -0.00003 0.00000 -0.00653 -0.00649 1.09199 D65 -3.12941 -0.00012 0.00000 -0.00641 -0.00636 -3.13577 D66 -1.04537 -0.00009 0.00000 -0.00759 -0.00727 -1.05264 D67 -0.02880 -0.00012 0.00000 -0.00711 -0.00705 -0.03585 D68 3.13767 -0.00010 0.00000 -0.00840 -0.00819 3.12948 D69 2.08842 0.00017 0.00000 0.00358 0.00371 2.09213 D70 0.01827 0.00006 0.00000 0.00405 0.00392 0.02219 D71 -2.05672 0.00008 0.00000 0.00388 0.00411 -2.05260 D72 -1.08382 0.00014 0.00000 0.00518 0.00512 -1.07870 D73 3.12921 0.00004 0.00000 0.00565 0.00534 3.13455 D74 1.05422 0.00005 0.00000 0.00547 0.00553 1.05975 D75 -0.00351 0.00001 0.00000 0.00224 0.00221 -0.00130 D76 -2.11613 0.00013 0.00000 0.00177 0.00132 -2.11480 D77 2.11698 0.00007 0.00000 0.00198 0.00177 2.11875 D78 2.11087 -0.00011 0.00000 0.00074 0.00130 2.11217 D79 -0.00175 0.00001 0.00000 0.00027 0.00041 -0.00134 D80 -2.05182 -0.00005 0.00000 0.00048 0.00086 -2.05096 D81 -2.12690 -0.00010 0.00000 0.00091 0.00112 -2.12579 D82 2.04366 0.00002 0.00000 0.00044 0.00023 2.04389 D83 -0.00641 -0.00004 0.00000 0.00065 0.00068 -0.00574 Item Value Threshold Converged? Maximum Force 0.001893 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.023639 0.001800 NO RMS Displacement 0.004208 0.001200 NO Predicted change in Energy=-1.212053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249024 0.697699 1.193102 2 6 0 1.420982 1.326878 -0.194669 3 6 0 1.497019 -1.207802 -0.319336 4 6 0 1.106885 -0.815592 1.226591 5 1 0 2.141105 0.982493 1.812044 6 1 0 0.353582 1.179676 1.677223 7 1 0 2.078029 -1.003960 1.837661 8 1 0 1.001988 -1.932408 1.251311 9 6 0 2.719041 0.800172 -0.733516 10 6 0 2.758938 -0.542237 -0.756826 11 1 0 1.585709 -2.319210 -0.445547 12 1 0 1.409338 2.443032 -0.109656 13 1 0 3.520675 1.485744 -1.015955 14 1 0 3.613310 -1.152340 -1.064751 15 6 0 -1.084813 1.148698 -0.585030 16 8 0 -1.811308 -0.027585 -0.379808 17 6 0 -1.011616 -1.132296 -0.689480 18 6 0 0.347461 -0.696075 -1.188427 19 6 0 0.298085 0.847575 -1.116384 20 1 0 0.478055 -1.051625 -2.243963 21 1 0 0.407948 1.314094 -2.129629 22 8 0 -1.672187 2.188101 -0.333336 23 8 0 -1.531772 -2.225249 -0.537251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533410 0.000000 3 C 2.445385 2.538883 0.000000 4 C 1.520321 2.590139 1.641928 0.000000 5 H 1.122499 2.159647 3.123303 2.155337 0.000000 6 H 1.126272 2.159859 3.315681 2.179822 1.803412 7 H 1.999587 3.161468 2.243159 1.162759 1.987619 8 H 2.642325 3.590176 1.799178 1.122004 3.179412 9 C 2.425553 1.500910 2.386805 3.008614 2.616701 10 C 2.760345 2.366377 1.492251 2.595756 3.050510 11 H 3.449676 3.658419 1.122062 2.299171 4.038121 12 H 2.183819 1.119447 3.657901 3.534921 2.522218 13 H 3.265172 2.260189 3.440298 4.018898 3.186542 14 H 3.756381 3.421969 2.244417 3.412597 3.873093 15 C 2.968492 2.542270 3.505644 3.456001 4.022453 16 O 3.516492 3.509494 3.513061 3.423058 4.630987 17 C 3.464606 3.494268 2.536919 2.873966 4.546384 18 C 2.902948 2.496466 1.529270 2.534428 3.877831 19 C 2.502094 1.529768 2.509443 2.984932 3.462747 20 H 3.932931 3.278108 2.183315 3.534952 4.832655 21 H 3.482513 2.184142 3.289863 4.035876 4.318632 22 O 3.617289 3.213818 4.645021 4.379359 4.538429 23 O 4.389826 4.631817 3.202540 3.472864 5.412839 6 7 8 9 10 6 H 0.000000 7 H 2.787063 0.000000 8 H 3.207319 1.537429 0.000000 9 C 3.398687 3.205735 3.788773 0.000000 10 C 3.830837 2.721799 3.008665 1.343204 0.000000 11 H 4.273931 2.680541 1.835667 3.331352 2.151974 12 H 2.429737 4.015089 4.600287 2.191691 3.339473 13 H 4.168616 4.052527 4.813319 1.091970 2.181765 14 H 4.856186 3.286807 3.576542 2.172957 1.094073 15 C 2.680994 4.528458 4.149711 3.822671 4.202761 16 O 3.221119 4.582294 3.768758 4.618912 4.614560 17 C 3.579143 3.993598 2.908858 4.201687 3.817039 18 C 3.424971 3.499553 2.812338 2.840790 2.454622 19 C 2.813825 3.914430 3.718839 2.451502 2.848975 20 H 4.513301 4.384272 3.642420 3.276067 2.770105 21 H 3.809612 4.888961 4.724766 2.748527 3.295104 22 O 3.027046 5.382063 5.161484 4.622701 5.221969 23 O 4.477942 4.490258 3.115229 5.221216 4.614210 11 12 13 14 15 11 H 0.000000 12 H 4.777329 0.000000 13 H 4.306638 2.489080 0.000000 14 H 2.419952 4.323934 2.640161 0.000000 15 C 4.379215 2.849925 4.637867 5.253310 0.000000 16 O 4.098242 4.068107 5.578968 5.582177 1.397696 17 C 2.866071 4.356625 5.244271 4.640170 2.284557 18 C 2.172486 3.485014 3.854785 3.299886 2.412195 19 C 3.483751 2.189491 3.286705 3.872086 1.511760 20 H 2.463324 4.199426 4.147744 3.351195 3.167970 21 H 4.174224 2.521424 3.310408 4.182298 2.154409 22 O 5.562582 3.100132 5.284419 6.295236 1.220130 23 O 3.120244 5.534060 6.287117 5.282164 3.403759 16 17 18 19 20 16 O 0.000000 17 C 1.398495 0.000000 18 C 2.400214 1.512061 0.000000 19 C 2.399581 2.411939 1.546119 0.000000 20 H 3.124886 2.154540 1.121439 2.216028 0.000000 21 H 3.128430 3.173959 2.220428 1.120882 2.369518 22 O 2.220536 3.404148 3.623345 2.508415 4.332419 23 O 2.220958 1.219952 2.508769 3.622985 2.886115 21 22 23 21 H 0.000000 22 O 2.884011 0.000000 23 O 4.338794 4.420289 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 -1.055688 -0.699939 1.393483 2 6 0 -1.100912 -1.291420 -0.020536 3 6 0 -1.131598 1.246461 -0.084918 4 6 0 -0.897795 0.809655 1.480478 5 1 0 -2.007026 -0.986300 1.915938 6 1 0 -0.217555 -1.207700 1.948642 7 1 0 -1.920909 0.997673 1.999993 8 1 0 -0.781272 1.923744 1.544684 9 6 0 -2.333874 -0.731344 -0.667721 10 6 0 -2.353883 0.611685 -0.659280 11 1 0 -1.193225 2.361921 -0.189665 12 1 0 -1.112043 -2.409400 0.035678 13 1 0 -3.113309 -1.397130 -1.044030 14 1 0 -3.166502 1.242467 -1.031784 15 6 0 1.432980 -1.142341 -0.163037 16 8 0 2.151473 0.017041 0.142175 17 6 0 1.399870 1.141413 -0.213733 18 6 0 0.089809 0.738925 -0.852537 19 6 0 0.111927 -0.806624 -0.816894 20 1 0 0.066449 1.122784 -1.905976 21 1 0 0.094429 -1.245859 -1.847983 22 8 0 1.979728 -2.196694 0.116471 23 8 0 1.917043 2.222025 0.016687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2899797 0.9017849 0.6748143 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 474.7620798731 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000443 0.000771 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.422869137175E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051959579 0.005481191 0.028778885 2 6 0.000065203 -0.000300886 0.000330488 3 6 -0.000335922 -0.000100050 0.000025973 4 6 0.121982052 -0.012242772 -0.068088380 5 1 -0.000058867 0.000005876 -0.000153294 6 1 0.000121705 -0.000148486 -0.000180387 7 1 -0.000139712 -0.000011322 -0.000084647 8 1 -0.069945415 0.007615502 0.038556900 9 6 0.000049298 0.000213023 0.000171835 10 6 0.000015333 -0.000200459 0.000012068 11 1 -0.000101912 0.000044628 0.000049416 12 1 -0.000032800 -0.000079095 0.000100496 13 1 0.000000330 0.000013183 -0.000047132 14 1 0.000043486 -0.000005701 -0.000013054 15 6 -0.000112266 0.000083319 0.000171347 16 8 0.000193086 0.000028259 -0.000320694 17 6 0.000071101 0.000244011 0.000049096 18 6 0.000110582 0.000144240 0.000409846 19 6 -0.000055971 -0.000383967 -0.000032486 20 1 -0.000079415 0.000062701 0.000071998 21 1 0.000005574 -0.000124174 0.000054971 22 8 0.000162601 -0.000296266 0.000037749 23 8 0.000001508 -0.000042755 0.000099005 ------------------------------------------------------------------- Cartesian Forces: Max 0.121982052 RMS 0.020733634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629510 RMS 0.000135729 Search for a saddle point. Step number 79 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 75 76 77 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.04654 0.00110 0.00638 0.01157 0.01455 Eigenvalues --- 0.01585 0.01708 0.02194 0.02697 0.03096 Eigenvalues --- 0.03176 0.03717 0.03917 0.04194 0.04245 Eigenvalues --- 0.04689 0.04963 0.05136 0.05227 0.05344 Eigenvalues --- 0.06008 0.06544 0.06902 0.07463 0.07964 Eigenvalues --- 0.08471 0.09180 0.09936 0.10496 0.10603 Eigenvalues --- 0.11751 0.12451 0.13551 0.14805 0.17085 Eigenvalues --- 0.17421 0.18878 0.23198 0.25548 0.28115 Eigenvalues --- 0.29312 0.31339 0.32316 0.32411 0.33230 Eigenvalues --- 0.34829 0.36045 0.37860 0.37910 0.38131 Eigenvalues --- 0.39103 0.39816 0.40207 0.40590 0.41755 Eigenvalues --- 0.41957 0.43061 0.44098 0.48647 0.61686 Eigenvalues --- 0.77890 1.34246 1.35468 Eigenvectors required to have negative eigenvalues: D11 D13 D15 A20 D39 1 0.43470 0.37198 0.35778 -0.35726 0.25848 D33 D36 A23 A22 D14 1 0.24837 0.24569 -0.21615 0.21332 -0.10428 RFO step: Lambda0=1.916548845D-07 Lambda=-1.27772052D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192518 RMS(Int)= 0.00045022 SLEqS3 Cycle: 691 Max:0.120393E-02 RMS:0.273936E-03 Conv:0.488384E-05 SLEqS3 Cycle: 634 Max:0.120542E-02 RMS:0.273618E-03 Conv:0.488384E-05 Iteration 2 RMS(Cart)= 0.00029224 RMS(Int)= 0.00033370 SLEqS3 Cycle: 34 Max:0.759953E-03 RMS:0.199064E-03 Conv:0.426150E-04 Iteration 3 RMS(Cart)= 0.00045618 RMS(Int)= 0.00021353 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00021345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89772 -0.00056 0.00000 -0.00078 -0.00093 2.89680 R2 2.87299 -0.00055 0.00000 -0.00159 -0.00168 2.87131 R3 2.12122 -0.00013 0.00000 -0.00038 -0.00038 2.12083 R4 2.12835 -0.00024 0.00000 -0.00068 -0.00067 2.12768 R5 2.83631 0.00001 0.00000 0.00039 0.00010 2.83641 R6 2.11545 -0.00007 0.00000 -0.00011 -0.00002 2.11543 R7 2.89084 -0.00007 0.00000 0.00005 -0.00002 2.89082 R8 3.10279 -0.00063 0.00000 -0.00200 -0.00174 3.10105 R9 2.81995 0.00000 0.00000 0.00010 0.00027 2.82021 R10 2.12039 -0.00006 0.00000 -0.00007 -0.00015 2.12024 R11 2.88990 -0.00050 0.00000 -0.00138 -0.00102 2.88889 R12 2.19730 -0.00016 0.00000 -0.00052 -0.00056 2.19673 R13 2.12028 -0.00019 0.00000 -0.00015 0.00029 2.12057 R14 2.53829 0.00016 0.00000 0.00057 0.00053 2.53882 R15 2.06352 0.00002 0.00000 0.00001 0.00005 2.06357 R16 2.06750 0.00004 0.00000 0.00004 -0.00004 2.06746 R17 2.64126 -0.00026 0.00000 -0.00007 -0.00013 2.64113 R18 2.85681 -0.00011 0.00000 0.00001 0.00008 2.85689 R19 2.30571 -0.00032 0.00000 -0.00027 -0.00020 2.30551 R20 2.64277 -0.00025 0.00000 -0.00042 -0.00038 2.64239 R21 2.85738 -0.00016 0.00000 -0.00003 0.00003 2.85741 R22 2.30538 0.00005 0.00000 0.00005 0.00002 2.30539 R23 2.92174 -0.00041 0.00000 -0.00099 -0.00097 2.92077 R24 2.11921 -0.00010 0.00000 -0.00020 -0.00021 2.11900 R25 2.11816 -0.00010 0.00000 -0.00025 -0.00022 2.11794 A1 2.02510 -0.00017 0.00000 -0.00240 -0.00185 2.02325 A2 1.88158 -0.00004 0.00000 -0.00066 -0.00053 1.88105 A3 1.87820 0.00005 0.00000 0.00082 0.00032 1.87852 A4 1.89093 0.00010 0.00000 0.00103 0.00075 1.89168 A5 1.92001 0.00004 0.00000 0.00051 0.00052 1.92053 A6 1.86112 0.00004 0.00000 0.00094 0.00100 1.86211 A7 1.85242 0.00012 0.00000 -0.00011 -0.00009 1.85232 A8 1.91687 -0.00005 0.00000 -0.00073 -0.00058 1.91629 A9 1.91179 -0.00018 0.00000 0.00057 0.00041 1.91219 A10 1.96725 -0.00003 0.00000 0.00050 0.00046 1.96771 A11 1.88448 0.00006 0.00000 0.00000 0.00016 1.88463 A12 1.92892 0.00007 0.00000 -0.00019 -0.00031 1.92861 A13 1.95026 -0.00008 0.00000 0.00058 0.00071 1.95097 A14 1.94045 0.00011 0.00000 0.00017 0.00006 1.94051 A15 1.85098 -0.00024 0.00000 -0.00270 -0.00267 1.84831 A16 1.91980 -0.00001 0.00000 0.00077 0.00078 1.92058 A17 1.89633 0.00025 0.00000 0.00125 0.00108 1.89741 A18 1.90386 -0.00004 0.00000 -0.00017 -0.00006 1.90380 A19 1.76686 0.00034 0.00000 0.00226 0.00177 1.76863 A20 3.14159 0.00012 0.00000 0.00026 -0.00007 3.14152 A21 1.83139 -0.00019 0.00000 0.00062 0.00091 1.83230 A22 1.37473 -0.00043 0.00000 -0.00244 -0.00171 1.37302 A23 1.47591 0.00009 0.00000 -0.00058 -0.00086 1.47505 A24 1.96344 -0.00007 0.00000 -0.00012 -0.00021 1.96324 A25 2.10301 0.00004 0.00000 0.00007 0.00005 2.10306 A26 2.21575 0.00004 0.00000 0.00009 0.00019 2.21595 A27 1.99934 -0.00014 0.00000 -0.00052 -0.00042 1.99892 A28 2.08768 0.00009 0.00000 0.00033 0.00034 2.08802 A29 2.19616 0.00005 0.00000 0.00019 0.00008 2.19624 A30 1.93847 -0.00002 0.00000 -0.00023 -0.00023 1.93825 A31 2.02241 -0.00003 0.00000 -0.00025 -0.00024 2.02217 A32 2.32205 0.00005 0.00000 0.00049 0.00048 2.32254 A33 1.91246 0.00000 0.00000 -0.00004 -0.00003 1.91243 A34 1.93815 0.00000 0.00000 -0.00008 -0.00006 1.93809 A35 2.02223 -0.00001 0.00000 0.00011 0.00005 2.02227 A36 2.32248 0.00001 0.00000 -0.00001 0.00003 2.32252 A37 1.97315 -0.00004 0.00000 -0.00052 -0.00045 1.97270 A38 1.90881 0.00002 0.00000 -0.00020 -0.00020 1.90861 A39 1.91907 0.00001 0.00000 0.00071 0.00075 1.91982 A40 1.81724 0.00001 0.00000 0.00006 0.00002 1.81726 A41 1.90053 0.00000 0.00000 -0.00014 -0.00011 1.90042 A42 1.94348 0.00001 0.00000 0.00004 -0.00006 1.94342 A43 1.97935 -0.00015 0.00000 -0.00093 -0.00088 1.97846 A44 1.89384 0.00006 0.00000 0.00041 0.00034 1.89418 A45 1.92017 0.00006 0.00000 0.00024 0.00023 1.92040 A46 1.81776 0.00001 0.00000 0.00013 0.00015 1.81791 A47 1.90126 0.00005 0.00000 0.00051 0.00042 1.90169 A48 1.95012 -0.00004 0.00000 -0.00040 -0.00029 1.94983 A49 3.59826 0.00015 0.00000 0.00287 0.00267 3.60093 A50 1.72433 0.00007 0.00000 0.00169 0.00160 1.72593 D1 -1.11171 0.00000 0.00000 -0.00364 -0.00359 -1.11530 D2 3.04014 -0.00001 0.00000 -0.00375 -0.00376 3.03638 D3 0.91859 0.00005 0.00000 -0.00342 -0.00326 0.91533 D4 1.01145 -0.00002 0.00000 -0.00444 -0.00427 1.00717 D5 -1.11989 -0.00003 0.00000 -0.00455 -0.00444 -1.12433 D6 3.04175 0.00003 0.00000 -0.00422 -0.00394 3.03781 D7 3.01285 0.00003 0.00000 -0.00326 -0.00322 3.00963 D8 0.88151 0.00002 0.00000 -0.00338 -0.00338 0.87812 D9 -1.24004 0.00008 0.00000 -0.00304 -0.00289 -1.24293 D10 0.18549 -0.00005 0.00000 0.00449 0.00438 0.18987 D11 2.55483 -0.00002 0.00000 0.00639 0.00765 2.56248 D12 -1.93269 0.00004 0.00000 0.00621 0.00576 -1.92694 D13 0.43665 0.00007 0.00000 0.00811 0.00903 0.44568 D14 2.32222 -0.00008 0.00000 0.00421 0.00385 2.32608 D15 -1.59162 -0.00005 0.00000 0.00611 0.00712 -1.58450 D16 0.97591 0.00003 0.00000 0.00089 0.00073 0.97663 D17 -2.12128 -0.00001 0.00000 0.00005 -0.00013 -2.12142 D18 3.07484 0.00002 0.00000 0.00021 0.00022 3.07506 D19 -0.02235 -0.00001 0.00000 -0.00063 -0.00065 -0.02300 D20 -1.07271 0.00014 0.00000 0.00029 0.00023 -1.07248 D21 2.11329 0.00010 0.00000 -0.00055 -0.00063 2.11265 D22 0.99377 -0.00008 0.00000 -0.00001 0.00010 0.99387 D23 -1.01691 -0.00005 0.00000 0.00010 0.00020 -1.01671 D24 3.12794 -0.00008 0.00000 0.00017 0.00019 3.12813 D25 3.00367 0.00001 0.00000 0.00015 0.00028 3.00395 D26 0.99299 0.00003 0.00000 0.00026 0.00039 0.99338 D27 -1.14535 0.00001 0.00000 0.00033 0.00038 -1.14497 D28 -1.12051 0.00006 0.00000 0.00065 0.00076 -1.11976 D29 -3.13120 0.00008 0.00000 0.00076 0.00086 -3.13033 D30 1.01365 0.00006 0.00000 0.00083 0.00085 1.01451 D31 0.84949 0.00007 0.00000 -0.00352 -0.00354 0.84595 D32 -0.87484 0.00000 0.00000 -0.00521 -0.00514 -0.87998 D33 -2.29210 -0.00002 0.00000 -0.00370 -0.00349 -2.29559 D34 3.00186 0.00008 0.00000 -0.00197 -0.00197 2.99989 D35 1.27753 0.00001 0.00000 -0.00366 -0.00357 1.27395 D36 -0.13973 0.00000 0.00000 -0.00216 -0.00192 -0.14165 D37 -1.21404 -0.00005 0.00000 -0.00370 -0.00360 -1.21764 D38 -2.93837 -0.00012 0.00000 -0.00539 -0.00520 -2.94357 D39 1.92755 -0.00013 0.00000 -0.00388 -0.00355 1.92401 D40 -1.05589 0.00012 0.00000 0.00172 0.00174 -1.05415 D41 2.09002 0.00013 0.00000 0.00225 0.00221 2.09222 D42 3.06328 0.00004 0.00000 0.00053 0.00059 3.06387 D43 -0.07400 0.00004 0.00000 0.00106 0.00106 -0.07294 D44 0.98036 -0.00006 0.00000 -0.00048 -0.00045 0.97991 D45 -2.15692 -0.00005 0.00000 0.00005 0.00002 -2.15690 D46 -0.87968 -0.00005 0.00000 0.00064 0.00081 -0.87886 D47 1.13629 -0.00006 0.00000 0.00028 0.00045 1.13674 D48 -3.00776 -0.00004 0.00000 0.00066 0.00072 -3.00703 D49 -2.97865 0.00004 0.00000 0.00080 0.00090 -2.97775 D50 -0.96267 0.00003 0.00000 0.00044 0.00053 -0.96214 D51 1.17646 0.00006 0.00000 0.00082 0.00081 1.17727 D52 1.21167 -0.00007 0.00000 -0.00077 -0.00065 1.21102 D53 -3.05554 -0.00008 0.00000 -0.00113 -0.00102 -3.05656 D54 -0.91641 -0.00006 0.00000 -0.00075 -0.00074 -0.91715 D55 0.05475 0.00004 0.00000 0.00055 0.00041 0.05516 D56 -3.09147 0.00004 0.00000 -0.00002 -0.00009 -3.09157 D57 -3.13472 0.00008 0.00000 0.00145 0.00133 -3.13339 D58 0.00224 0.00007 0.00000 0.00089 0.00083 0.00307 D59 0.03491 0.00007 0.00000 0.00344 0.00348 0.03839 D60 -3.12756 0.00006 0.00000 0.00425 0.00425 -3.12331 D61 -2.07531 -0.00006 0.00000 -0.00176 -0.00178 -2.07709 D62 -0.01988 -0.00004 0.00000 -0.00166 -0.00173 -0.02161 D63 2.06324 -0.00006 0.00000 -0.00181 -0.00178 2.06147 D64 1.09199 -0.00004 0.00000 -0.00274 -0.00271 1.08927 D65 -3.13577 -0.00003 0.00000 -0.00265 -0.00266 -3.13843 D66 -1.05264 -0.00005 0.00000 -0.00279 -0.00271 -1.05535 D67 -0.03585 -0.00007 0.00000 -0.00386 -0.00385 -0.03970 D68 3.12948 -0.00007 0.00000 -0.00452 -0.00453 3.12495 D69 2.09213 0.00004 0.00000 0.00221 0.00217 2.09430 D70 0.02219 0.00004 0.00000 0.00268 0.00263 0.02482 D71 -2.05260 0.00002 0.00000 0.00267 0.00275 -2.04985 D72 -1.07870 0.00004 0.00000 0.00304 0.00301 -1.07569 D73 3.13455 0.00004 0.00000 0.00350 0.00347 3.13802 D74 1.05975 0.00003 0.00000 0.00349 0.00359 1.06334 D75 -0.00130 -0.00009 0.00000 -0.00071 -0.00068 -0.00198 D76 -2.11480 0.00004 0.00000 0.00010 0.00010 -2.11470 D77 2.11875 0.00000 0.00000 -0.00039 -0.00035 2.11841 D78 2.11217 -0.00013 0.00000 -0.00139 -0.00130 2.11087 D79 -0.00134 0.00001 0.00000 -0.00058 -0.00052 -0.00185 D80 -2.05096 -0.00004 0.00000 -0.00107 -0.00096 -2.05193 D81 -2.12579 -0.00012 0.00000 -0.00150 -0.00145 -2.12724 D82 2.04389 0.00002 0.00000 -0.00069 -0.00067 2.04322 D83 -0.00574 -0.00003 0.00000 -0.00117 -0.00112 -0.00685 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.011922 0.001800 NO RMS Displacement 0.002137 0.001200 NO Predicted change in Energy=-6.070766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249464 0.698217 1.192858 2 6 0 1.420898 1.326797 -0.194708 3 6 0 1.497690 -1.207348 -0.320056 4 6 0 1.104159 -0.813935 1.223725 5 1 0 2.143471 0.980588 1.809760 6 1 0 0.355911 1.181636 1.678204 7 1 0 2.071720 -1.005945 1.838764 8 1 0 0.996887 -1.930717 1.246597 9 6 0 2.719555 0.800986 -0.733139 10 6 0 2.760058 -0.541683 -0.756576 11 1 0 1.585934 -2.318822 -0.445274 12 1 0 1.407961 2.442914 -0.109522 13 1 0 3.520626 1.487123 -1.015899 14 1 0 3.614734 -1.151437 -1.064271 15 6 0 -1.084194 1.147983 -0.584657 16 8 0 -1.811068 -0.028275 -0.381128 17 6 0 -1.010445 -1.132785 -0.688187 18 6 0 0.348063 -0.696342 -1.188534 19 6 0 0.298494 0.846797 -1.116643 20 1 0 0.477504 -1.051890 -2.244095 21 1 0 0.408275 1.312905 -2.129958 22 8 0 -1.671049 2.186946 -0.330473 23 8 0 -1.529168 -2.225933 -0.532423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532919 0.000000 3 C 2.445752 2.538404 0.000000 4 C 1.519431 2.587471 1.641006 0.000000 5 H 1.122297 2.158672 3.120932 2.154976 0.000000 6 H 1.125918 2.159413 3.317219 2.179158 1.803635 7 H 1.999367 3.162319 2.242895 1.162461 1.988040 8 H 2.641586 3.587275 1.796794 1.122155 3.179231 9 C 2.425117 1.500964 2.386838 3.007788 2.613516 10 C 2.760352 2.366487 1.492392 2.595712 3.046896 11 H 3.449524 3.657944 1.121981 2.298337 4.035113 12 H 2.182953 1.119439 3.657429 3.532267 2.522503 13 H 3.264836 2.260291 3.440442 4.018718 3.183942 14 H 3.756375 3.422089 2.244740 3.413476 3.869134 15 C 2.967794 2.541558 3.504813 3.450834 4.022322 16 O 3.517396 3.509498 3.513092 3.419263 4.632081 17 C 3.463825 3.493493 2.536103 2.868558 4.544588 18 C 2.903161 2.496348 1.528733 2.530713 3.876255 19 C 2.502042 1.529757 2.508412 2.980680 3.462034 20 H 3.933375 3.278434 2.183317 3.532010 4.831165 21 H 3.482319 2.184214 3.288502 4.031736 4.317722 22 O 3.614727 3.212231 4.643517 4.372940 4.537231 23 O 4.387258 4.630208 3.200700 3.465863 5.408870 6 7 8 9 10 6 H 0.000000 7 H 2.784832 0.000000 8 H 3.206849 1.536597 0.000000 9 C 3.397981 3.209264 3.788026 0.000000 10 C 3.831176 2.724911 3.008470 1.343484 0.000000 11 H 4.274965 2.678892 1.833038 3.331841 2.152604 12 H 2.427673 4.016345 4.597466 2.192055 3.339861 13 H 4.167365 4.057563 4.813499 1.091994 2.182146 14 H 4.856369 3.290847 3.577780 2.173235 1.094050 15 C 2.682456 4.524618 4.142799 3.822428 4.202713 16 O 3.224986 4.578187 3.762098 4.619321 4.615165 17 C 3.580961 3.987645 2.899908 4.201713 3.817168 18 C 3.427105 3.497339 2.806158 2.841364 2.455245 19 C 2.815419 3.912981 3.713118 2.451675 2.849004 20 H 4.515291 4.383306 3.636898 3.277641 2.771836 21 H 3.810783 4.888238 4.718970 2.748668 3.294929 22 O 3.025558 5.376659 5.153657 4.621734 5.221273 23 O 4.477937 4.480769 3.103710 5.220552 4.613502 11 12 13 14 15 11 H 0.000000 12 H 4.776876 0.000000 13 H 4.307420 2.489661 0.000000 14 H 2.421152 4.324437 2.640680 0.000000 15 C 4.378098 2.848409 4.637386 5.253311 0.000000 16 O 4.097602 4.067271 5.579097 5.582786 1.397624 17 C 2.864764 4.355360 5.244227 4.640481 2.284307 18 C 2.171912 3.484620 3.855188 3.300559 2.411962 19 C 3.482726 2.189247 3.286686 3.872096 1.511803 20 H 2.463634 4.199500 4.149173 3.353223 3.167345 21 H 4.173067 2.521597 3.310318 4.182110 2.154674 22 O 5.560851 3.097522 5.283280 6.294662 1.220022 23 O 3.117704 5.532061 6.286568 5.281773 3.403533 16 17 18 19 20 16 O 0.000000 17 C 1.398293 0.000000 18 C 2.400013 1.512076 0.000000 19 C 2.399372 2.411563 1.545607 0.000000 20 H 3.123459 2.154388 1.121329 2.215446 0.000000 21 H 3.127724 3.173779 2.219680 1.120766 2.368559 22 O 2.220220 3.403671 3.623042 2.508618 4.332239 23 O 2.220823 1.219962 2.508809 3.622613 2.887028 21 22 23 21 H 0.000000 22 O 2.885427 0.000000 23 O 4.339260 4.419775 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 -1.054945 -0.699625 1.393838 2 6 0 -1.101493 -1.290475 -0.019870 3 6 0 -1.130720 1.246925 -0.084980 4 6 0 -0.892268 0.808706 1.478352 5 1 0 -2.007733 -0.982653 1.915031 6 1 0 -0.218755 -1.209560 1.949214 7 1 0 -1.911495 1.001097 2.003210 8 1 0 -0.772172 1.922666 1.540839 9 6 0 -2.335219 -0.730218 -0.665569 10 6 0 -2.354635 0.613101 -0.657284 11 1 0 -1.191123 2.362474 -0.188634 12 1 0 -1.112277 -2.408435 0.036647 13 1 0 -3.115001 -1.395888 -1.041433 14 1 0 -3.167380 1.244242 -1.028836 15 6 0 1.431663 -1.142972 -0.164376 16 8 0 2.151990 0.015793 0.138519 17 6 0 1.399857 1.140571 -0.214179 18 6 0 0.089547 0.739031 -0.853105 19 6 0 0.110563 -0.806025 -0.817607 20 1 0 0.066688 1.122893 -1.906436 21 1 0 0.091813 -1.244830 -1.848730 22 8 0 1.977002 -2.197416 0.117059 23 8 0 1.916425 2.220859 0.019148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2906598 0.9024359 0.6751540 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 474.8410454654 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 -0.000346 0.000320 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) = -0.422926341777E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051908448 0.005614301 0.028391387 2 6 0.000169966 0.000085557 0.000029880 3 6 0.000028099 -0.000033822 -0.000023755 4 6 0.121981195 -0.013134980 -0.066978974 5 1 0.000009701 0.000019018 0.000026161 6 1 -0.000015966 -0.000053180 -0.000030916 7 1 0.000037989 0.000032087 0.000011041 8 1 -0.070155918 0.007631470 0.038516966 9 6 0.000021244 -0.000120494 0.000074172 10 6 -0.000177275 0.000125922 -0.000021778 11 1 0.000046001 -0.000033954 -0.000036758 12 1 0.000027046 -0.000027912 0.000015283 13 1 -0.000004841 -0.000023920 0.000000179 14 1 0.000025082 -0.000008158 0.000001994 15 6 -0.000055231 0.000009224 0.000075490 16 8 0.000063316 0.000014993 -0.000177404 17 6 0.000033006 0.000078988 0.000021912 18 6 -0.000037682 0.000035256 0.000026451 19 6 -0.000107436 -0.000033307 0.000012983 20 1 -0.000052016 0.000010901 -0.000006613 21 1 -0.000000186 -0.000042115 0.000008522 22 8 0.000083286 -0.000063312 0.000020649 23 8 -0.000010931 -0.000082562 0.000043127 ------------------------------------------------------------------- Cartesian Forces: Max 0.121981195 RMS 0.020688885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104280 RMS 0.000031718 Search for a saddle point. Step number 80 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 75 76 77 78 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.04598 0.00116 0.00681 0.01157 0.01443 Eigenvalues --- 0.01514 0.01646 0.02213 0.02696 0.03087 Eigenvalues --- 0.03177 0.03728 0.03916 0.04194 0.04248 Eigenvalues --- 0.04682 0.04962 0.05139 0.05205 0.05346 Eigenvalues --- 0.06028 0.06539 0.06824 0.07464 0.07955 Eigenvalues --- 0.08485 0.09192 0.09934 0.10497 0.10603 Eigenvalues --- 0.11750 0.12451 0.13550 0.14830 0.17083 Eigenvalues --- 0.17417 0.18919 0.23179 0.25552 0.28165 Eigenvalues --- 0.29317 0.31335 0.32296 0.32398 0.33231 Eigenvalues --- 0.34829 0.36044 0.37859 0.37929 0.38133 Eigenvalues --- 0.39102 0.39817 0.40213 0.40593 0.41759 Eigenvalues --- 0.41951 0.43046 0.44096 0.48651 0.61661 Eigenvalues --- 0.77891 1.34244 1.35468 Eigenvectors required to have negative eigenvalues: D11 D13 D15 A20 D39 1 0.43768 0.37605 0.36048 -0.35656 0.25611 D33 D36 A23 A22 D14 1 0.24343 0.24201 -0.21707 0.21489 -0.10307 RFO step: Lambda0=2.713356651D-07 Lambda=-1.38194111D-06. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 5.44D+00 SP=-6.58D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-6.59D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-6.58D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-2.37D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00004388 RMS(Int)= 0.00043272 New curvilinear step failed, DQL= 5.44D+00 SP=-6.30D-01. ITry= 5 IFail=1 DXMaxC= 2.18D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00003676 RMS(Int)= 0.00036382 New curvilinear step failed, DQL= 5.44D+00 SP=-2.32D-01. ITry= 6 IFail=1 DXMaxC= 1.79D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00002935 RMS(Int)= 0.00029278 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029265 ITry= 7 IFail=0 DXMaxC= 1.46D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89680 -0.00007 0.00000 -0.00005 0.00000 2.89680 R2 2.87131 -0.00004 0.00000 -0.00004 0.00000 2.87131 R3 2.12083 0.00003 0.00000 0.00007 0.00000 2.12084 R4 2.12768 -0.00002 0.00000 0.00000 0.00000 2.12768 R5 2.83641 -0.00003 0.00000 0.00002 0.00000 2.83641 R6 2.11543 -0.00003 0.00000 -0.00010 0.00000 2.11543 R7 2.89082 0.00008 0.00000 0.00022 0.00001 2.89083 R8 3.10105 0.00001 0.00000 0.00004 0.00000 3.10105 R9 2.82021 -0.00008 0.00000 -0.00024 -0.00001 2.82020 R10 2.12024 0.00004 0.00000 0.00013 0.00001 2.12024 R11 2.88889 -0.00001 0.00000 -0.00018 -0.00001 2.88888 R12 2.19673 0.00003 0.00000 0.00013 0.00001 2.19674 R13 2.12057 -0.00010 0.00000 -0.00047 -0.00002 2.12055 R14 2.53882 -0.00010 0.00000 -0.00010 0.00000 2.53881 R15 2.06357 -0.00002 0.00000 -0.00003 0.00000 2.06357 R16 2.06746 0.00002 0.00000 0.00009 0.00000 2.06746 R17 2.64113 -0.00004 0.00000 0.00009 0.00000 2.64113 R18 2.85689 -0.00006 0.00000 -0.00001 0.00000 2.85689 R19 2.30551 -0.00009 0.00000 -0.00007 0.00000 2.30550 R20 2.64239 -0.00004 0.00000 -0.00001 0.00000 2.64239 R21 2.85741 -0.00006 0.00000 -0.00011 -0.00001 2.85740 R22 2.30539 0.00008 0.00000 0.00004 0.00000 2.30540 R23 2.92077 -0.00003 0.00000 0.00001 0.00000 2.92077 R24 2.11900 0.00000 0.00000 0.00003 0.00000 2.11901 R25 2.11794 -0.00003 0.00000 -0.00006 0.00000 2.11794 A1 2.02325 0.00000 0.00000 0.00018 0.00001 2.02326 A2 1.88105 0.00000 0.00000 0.00010 0.00000 1.88105 A3 1.87852 0.00002 0.00000 0.00023 0.00001 1.87853 A4 1.89168 -0.00001 0.00000 0.00007 0.00000 1.89169 A5 1.92053 -0.00001 0.00000 -0.00043 -0.00002 1.92051 A6 1.86211 0.00001 0.00000 -0.00018 -0.00001 1.86211 A7 1.85232 0.00003 0.00000 0.00029 0.00001 1.85233 A8 1.91629 -0.00001 0.00000 -0.00008 0.00000 1.91629 A9 1.91219 -0.00005 0.00000 -0.00046 -0.00002 1.91217 A10 1.96771 0.00001 0.00000 0.00011 0.00000 1.96771 A11 1.88463 0.00000 0.00000 -0.00021 -0.00001 1.88462 A12 1.92861 0.00003 0.00000 0.00032 0.00001 1.92862 A13 1.95097 -0.00003 0.00000 -0.00035 -0.00001 1.95096 A14 1.94051 0.00004 0.00000 0.00034 0.00001 1.94052 A15 1.84831 -0.00003 0.00000 0.00047 0.00002 1.84833 A16 1.92058 -0.00001 0.00000 -0.00039 -0.00002 1.92056 A17 1.89741 0.00002 0.00000 -0.00011 0.00000 1.89741 A18 1.90380 0.00001 0.00000 0.00007 0.00000 1.90380 A19 1.76863 0.00002 0.00000 0.00019 0.00001 1.76864 A20 3.14152 -0.00007 0.00000 0.00056 0.00002 3.14154 A21 1.83230 -0.00001 0.00000 -0.00049 -0.00002 1.83228 A22 1.37302 0.00003 0.00000 -0.00059 -0.00002 1.37299 A23 1.47505 -0.00001 0.00000 0.00065 0.00003 1.47508 A24 1.96324 -0.00001 0.00000 0.00013 0.00001 1.96324 A25 2.10306 0.00002 0.00000 0.00005 0.00000 2.10306 A26 2.21595 -0.00001 0.00000 -0.00016 -0.00001 2.21594 A27 1.99892 0.00006 0.00000 0.00011 0.00000 1.99892 A28 2.08802 -0.00002 0.00000 -0.00003 0.00000 2.08801 A29 2.19624 -0.00004 0.00000 -0.00008 0.00000 2.19624 A30 1.93825 -0.00002 0.00000 -0.00003 0.00000 1.93824 A31 2.02217 0.00004 0.00000 0.00003 0.00000 2.02217 A32 2.32254 -0.00002 0.00000 0.00000 0.00000 2.32254 A33 1.91243 0.00004 0.00000 0.00006 0.00000 1.91243 A34 1.93809 -0.00005 0.00000 -0.00013 -0.00001 1.93808 A35 2.02227 0.00004 0.00000 0.00013 0.00001 2.02228 A36 2.32252 0.00001 0.00000 0.00001 0.00000 2.32252 A37 1.97270 0.00000 0.00000 0.00013 0.00000 1.97270 A38 1.90861 -0.00003 0.00000 -0.00001 0.00000 1.90861 A39 1.91982 0.00002 0.00000 0.00000 0.00000 1.91982 A40 1.81726 0.00003 0.00000 0.00016 0.00001 1.81726 A41 1.90042 -0.00002 0.00000 -0.00022 -0.00001 1.90041 A42 1.94342 -0.00001 0.00000 -0.00005 0.00000 1.94342 A43 1.97846 -0.00001 0.00000 0.00007 0.00000 1.97847 A44 1.89418 0.00002 0.00000 0.00015 0.00001 1.89418 A45 1.92040 0.00000 0.00000 0.00001 0.00000 1.92040 A46 1.81791 -0.00001 0.00000 -0.00010 0.00000 1.81790 A47 1.90169 0.00002 0.00000 0.00005 0.00000 1.90169 A48 1.94983 -0.00002 0.00000 -0.00020 -0.00001 1.94982 A49 3.60093 0.00001 0.00000 -0.00031 -0.00001 3.60092 A50 1.72593 -0.00005 0.00000 -0.00024 -0.00001 1.72592 D1 -1.11530 0.00004 0.00000 0.00169 0.00007 -1.11524 D2 3.03638 0.00002 0.00000 0.00142 0.00006 3.03644 D3 0.91533 0.00003 0.00000 0.00137 0.00005 0.91538 D4 1.00717 0.00003 0.00000 0.00198 0.00008 1.00725 D5 -1.12433 0.00001 0.00000 0.00172 0.00007 -1.12426 D6 3.03781 0.00001 0.00000 0.00166 0.00007 3.03787 D7 3.00963 0.00004 0.00000 0.00194 0.00008 3.00970 D8 0.87812 0.00002 0.00000 0.00167 0.00007 0.87819 D9 -1.24293 0.00003 0.00000 0.00162 0.00006 -1.24286 D10 0.18987 -0.00003 0.00000 -0.00191 -0.00008 0.18979 D11 2.56248 0.00000 0.00000 -0.00387 -0.00021 2.56227 D12 -1.92694 -0.00002 0.00000 -0.00222 -0.00009 -1.92702 D13 0.44568 0.00001 0.00000 -0.00418 -0.00022 0.44546 D14 2.32608 -0.00002 0.00000 -0.00181 -0.00007 2.32600 D15 -1.58450 0.00001 0.00000 -0.00377 -0.00020 -1.58470 D16 0.97663 0.00000 0.00000 0.00003 0.00000 0.97663 D17 -2.12142 -0.00001 0.00000 -0.00027 -0.00001 -2.12143 D18 3.07506 0.00001 0.00000 0.00019 0.00001 3.07506 D19 -0.02300 0.00000 0.00000 -0.00012 0.00000 -0.02300 D20 -1.07248 0.00005 0.00000 0.00052 0.00002 -1.07246 D21 2.11265 0.00004 0.00000 0.00021 0.00001 2.11266 D22 0.99387 -0.00003 0.00000 -0.00001 0.00000 0.99387 D23 -1.01671 -0.00003 0.00000 -0.00002 0.00000 -1.01671 D24 3.12813 -0.00002 0.00000 0.00012 0.00000 3.12813 D25 3.00395 -0.00003 0.00000 -0.00002 0.00000 3.00395 D26 0.99338 -0.00003 0.00000 -0.00003 0.00000 0.99338 D27 -1.14497 -0.00002 0.00000 0.00011 0.00000 -1.14496 D28 -1.11976 0.00000 0.00000 0.00018 0.00001 -1.11975 D29 -3.13033 0.00000 0.00000 0.00017 0.00001 -3.13033 D30 1.01451 0.00001 0.00000 0.00031 0.00001 1.01452 D31 0.84595 -0.00003 0.00000 0.00123 0.00005 0.84600 D32 -0.87998 0.00002 0.00000 0.00146 0.00006 -0.87992 D33 -2.29559 0.00002 0.00000 0.00083 0.00003 -2.29555 D34 2.99989 -0.00003 0.00000 0.00072 0.00003 2.99991 D35 1.27395 0.00001 0.00000 0.00096 0.00004 1.27399 D36 -0.14165 0.00002 0.00000 0.00033 0.00001 -0.14164 D37 -1.21764 -0.00002 0.00000 0.00127 0.00005 -1.21759 D38 -2.94357 0.00002 0.00000 0.00150 0.00006 -2.94351 D39 1.92401 0.00003 0.00000 0.00087 0.00003 1.92404 D40 -1.05415 0.00005 0.00000 0.00015 0.00001 -1.05415 D41 2.09222 0.00003 0.00000 -0.00019 -0.00001 2.09222 D42 3.06387 0.00003 0.00000 0.00024 0.00001 3.06388 D43 -0.07294 0.00000 0.00000 -0.00010 0.00000 -0.07294 D44 0.97991 0.00001 0.00000 0.00045 0.00002 0.97992 D45 -2.15690 -0.00001 0.00000 0.00011 0.00000 -2.15690 D46 -0.87886 -0.00002 0.00000 -0.00037 -0.00001 -0.87888 D47 1.13674 0.00000 0.00000 -0.00010 0.00000 1.13674 D48 -3.00703 -0.00001 0.00000 -0.00017 -0.00001 -3.00704 D49 -2.97775 0.00002 0.00000 -0.00016 -0.00001 -2.97775 D50 -0.96214 0.00004 0.00000 0.00011 0.00000 -0.96214 D51 1.17727 0.00002 0.00000 0.00004 0.00000 1.17727 D52 1.21102 0.00002 0.00000 0.00033 0.00001 1.21104 D53 -3.05656 0.00004 0.00000 0.00060 0.00002 -3.05653 D54 -0.91715 0.00002 0.00000 0.00053 0.00002 -0.91712 D55 0.05516 -0.00001 0.00000 -0.00053 -0.00002 0.05514 D56 -3.09157 0.00001 0.00000 -0.00017 -0.00001 -3.09157 D57 -3.13339 0.00000 0.00000 -0.00019 -0.00001 -3.13340 D58 0.00307 0.00003 0.00000 0.00016 0.00001 0.00308 D59 0.03839 0.00004 0.00000 0.00074 0.00003 0.03842 D60 -3.12331 0.00003 0.00000 0.00081 0.00003 -3.12327 D61 -2.07709 -0.00004 0.00000 -0.00050 -0.00002 -2.07711 D62 -0.02161 -0.00002 0.00000 -0.00035 -0.00001 -0.02162 D63 2.06147 -0.00005 0.00000 -0.00061 -0.00002 2.06145 D64 1.08927 -0.00003 0.00000 -0.00060 -0.00002 1.08925 D65 -3.13843 -0.00001 0.00000 -0.00044 -0.00002 -3.13845 D66 -1.05535 -0.00003 0.00000 -0.00070 -0.00003 -1.05538 D67 -0.03970 -0.00004 0.00000 -0.00083 -0.00003 -0.03973 D68 3.12495 -0.00004 0.00000 -0.00079 -0.00003 3.12492 D69 2.09430 0.00001 0.00000 0.00073 0.00003 2.09433 D70 0.02482 0.00002 0.00000 0.00058 0.00002 0.02484 D71 -2.04985 0.00003 0.00000 0.00065 0.00003 -2.04983 D72 -1.07569 0.00000 0.00000 0.00068 0.00003 -1.07566 D73 3.13802 0.00002 0.00000 0.00053 0.00002 3.13804 D74 1.06334 0.00002 0.00000 0.00060 0.00002 1.06337 D75 -0.00198 -0.00001 0.00000 -0.00026 -0.00001 -0.00199 D76 -2.11470 0.00000 0.00000 -0.00036 -0.00001 -2.11472 D77 2.11841 -0.00001 0.00000 -0.00027 -0.00001 2.11840 D78 2.11087 0.00000 0.00000 -0.00003 0.00000 2.11087 D79 -0.00185 0.00000 0.00000 -0.00013 -0.00001 -0.00186 D80 -2.05193 0.00000 0.00000 -0.00004 0.00000 -2.05193 D81 -2.12724 -0.00001 0.00000 -0.00022 -0.00001 -2.12725 D82 2.04322 -0.00001 0.00000 -0.00032 -0.00001 2.04321 D83 -0.00685 -0.00001 0.00000 -0.00022 -0.00001 -0.00686 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-4.281075D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.5194 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1223 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1259 -DE/DX = 0.0 ! ! R5 R(2,9) 1.501 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1194 -DE/DX = 0.0 ! ! R7 R(2,19) 1.5298 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.641 -DE/DX = 0.0 ! ! R9 R(3,10) 1.4924 -DE/DX = -0.0001 ! ! R10 R(3,11) 1.122 -DE/DX = 0.0 ! ! R11 R(3,18) 1.5287 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1625 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1222 -DE/DX = -0.0001 ! ! R14 R(9,10) 1.3435 -DE/DX = -0.0001 ! ! R15 R(9,13) 1.092 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3976 -DE/DX = 0.0 ! ! R18 R(15,19) 1.5118 -DE/DX = -0.0001 ! ! R19 R(15,22) 1.22 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R21 R(17,18) 1.5121 -DE/DX = -0.0001 ! ! R22 R(17,23) 1.22 -DE/DX = 0.0001 ! ! R23 R(18,19) 1.5456 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1213 -DE/DX = 0.0 ! ! R25 R(19,21) 1.1208 -DE/DX = 0.0 ! ! A1 A(2,1,4) 115.9237 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.7762 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.6312 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.3854 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.0382 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.6912 -DE/DX = 0.0 ! ! A7 A(1,2,9) 106.1303 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.7955 -DE/DX = 0.0 ! ! A9 A(1,2,19) 109.5605 -DE/DX = -0.0001 ! ! A10 A(9,2,12) 112.7414 -DE/DX = 0.0 ! ! A11 A(9,2,19) 107.9815 -DE/DX = 0.0 ! ! A12 A(12,2,19) 110.5011 -DE/DX = 0.0 ! ! A13 A(4,3,10) 111.7824 -DE/DX = 0.0 ! ! A14 A(4,3,11) 111.1829 -DE/DX = 0.0 ! ! A15 A(4,3,18) 105.9005 -DE/DX = 0.0 ! ! A16 A(10,3,11) 110.0409 -DE/DX = 0.0 ! ! A17 A(10,3,18) 108.7137 -DE/DX = 0.0 ! ! A18 A(11,3,18) 109.0796 -DE/DX = 0.0 ! ! A19 A(1,4,3) 101.335 -DE/DX = 0.0 ! ! A20 A(1,4,8) 179.9956 -DE/DX = -0.0001 ! ! A21 A(3,4,7) 104.9831 -DE/DX = 0.0 ! ! A22 A(3,4,8) 78.6681 -DE/DX = 0.0 ! ! A23 A(7,4,8) 84.5141 -DE/DX = 0.0 ! ! A24 A(2,9,10) 112.4852 -DE/DX = 0.0 ! ! A25 A(2,9,13) 120.4963 -DE/DX = 0.0 ! ! A26 A(10,9,13) 126.9644 -DE/DX = 0.0 ! ! A27 A(3,10,9) 114.5296 -DE/DX = 0.0001 ! ! A28 A(3,10,14) 119.6345 -DE/DX = 0.0 ! ! A29 A(9,10,14) 125.8352 -DE/DX = 0.0 ! ! A30 A(16,15,19) 111.0533 -DE/DX = 0.0 ! ! A31 A(16,15,22) 115.8619 -DE/DX = 0.0 ! ! A32 A(19,15,22) 133.0715 -DE/DX = 0.0 ! ! A33 A(15,16,17) 109.5742 -DE/DX = 0.0 ! ! A34 A(16,17,18) 111.0443 -DE/DX = 0.0 ! ! A35 A(16,17,23) 115.8678 -DE/DX = 0.0 ! ! A36 A(18,17,23) 133.0704 -DE/DX = 0.0 ! ! A37 A(3,18,17) 113.0273 -DE/DX = 0.0 ! ! A38 A(3,18,19) 109.3554 -DE/DX = 0.0 ! ! A39 A(3,18,20) 109.9979 -DE/DX = 0.0 ! ! A40 A(17,18,19) 104.1211 -DE/DX = 0.0 ! ! A41 A(17,18,20) 108.8859 -DE/DX = 0.0 ! ! A42 A(19,18,20) 111.3496 -DE/DX = 0.0 ! ! A43 A(2,19,15) 113.3576 -DE/DX = 0.0 ! ! A44 A(2,19,18) 108.5284 -DE/DX = 0.0 ! ! A45 A(2,19,21) 110.0308 -DE/DX = 0.0 ! ! A46 A(15,19,18) 104.1585 -DE/DX = 0.0 ! ! A47 A(15,19,21) 108.9586 -DE/DX = 0.0 ! ! A48 A(18,19,21) 111.7171 -DE/DX = 0.0 ! ! A49 L(1,4,7,3,-1) 206.3181 -DE/DX = 0.0 ! ! A50 L(1,4,7,3,-2) 98.8886 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -63.9022 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 173.9717 -DE/DX = 0.0 ! ! D3 D(4,1,2,19) 52.4444 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 57.7068 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -64.4192 -DE/DX = 0.0 ! ! D6 D(5,1,2,19) 174.0534 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 172.4389 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 50.3128 -DE/DX = 0.0 ! ! D9 D(6,1,2,19) -71.2145 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 10.8786 -DE/DX = 0.0 ! ! D11 D(2,1,4,8) 146.8192 -DE/DX = 0.0 ! ! D12 D(5,1,4,3) -110.4053 -DE/DX = 0.0 ! ! D13 D(5,1,4,8) 25.5354 -DE/DX = 0.0 ! ! D14 D(6,1,4,3) 133.2743 -DE/DX = 0.0 ! ! D15 D(6,1,4,8) -90.785 -DE/DX = 0.0 ! ! D16 D(1,2,9,10) 55.957 -DE/DX = 0.0 ! ! D17 D(1,2,9,13) -121.5483 -DE/DX = 0.0 ! ! D18 D(12,2,9,10) 176.1877 -DE/DX = 0.0 ! ! D19 D(12,2,9,13) -1.3176 -DE/DX = 0.0 ! ! D20 D(19,2,9,10) -61.4486 -DE/DX = 0.0001 ! ! D21 D(19,2,9,13) 121.0461 -DE/DX = 0.0 ! ! D22 D(1,2,19,15) 56.9444 -DE/DX = 0.0 ! ! D23 D(1,2,19,18) -58.2532 -DE/DX = 0.0 ! ! D24 D(1,2,19,21) 179.2286 -DE/DX = 0.0 ! ! D25 D(9,2,19,15) 172.1139 -DE/DX = 0.0 ! ! D26 D(9,2,19,18) 56.9163 -DE/DX = 0.0 ! ! D27 D(9,2,19,21) -65.6019 -DE/DX = 0.0 ! ! D28 D(12,2,19,15) -64.1574 -DE/DX = 0.0 ! ! D29 D(12,2,19,18) -179.355 -DE/DX = 0.0 ! ! D30 D(12,2,19,21) 58.1269 -DE/DX = 0.0 ! ! D31 D(10,3,4,1) 48.4695 -DE/DX = 0.0 ! ! D32 D(10,3,4,7) -50.4191 -DE/DX = 0.0 ! ! D33 D(10,3,4,8) -131.5274 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 171.8808 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) 72.9922 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -8.1161 -DE/DX = 0.0 ! ! D37 D(18,3,4,1) -69.7657 -DE/DX = 0.0 ! ! D38 D(18,3,4,7) -168.6543 -DE/DX = 0.0 ! ! D39 D(18,3,4,8) 110.2374 -DE/DX = 0.0 ! ! D40 D(4,3,10,9) -60.3986 -DE/DX = 0.0001 ! ! D41 D(4,3,10,14) 119.8755 -DE/DX = 0.0 ! ! D42 D(11,3,10,9) 175.5468 -DE/DX = 0.0 ! ! D43 D(11,3,10,14) -4.1791 -DE/DX = 0.0 ! ! D44 D(18,3,10,9) 56.1445 -DE/DX = 0.0 ! ! D45 D(18,3,10,14) -123.5814 -DE/DX = 0.0 ! ! D46 D(4,3,18,17) -50.3552 -DE/DX = 0.0 ! ! D47 D(4,3,18,19) 65.1304 -DE/DX = 0.0 ! ! D48 D(4,3,18,20) -172.2903 -DE/DX = 0.0 ! ! D49 D(10,3,18,17) -170.6123 -DE/DX = 0.0 ! ! D50 D(10,3,18,19) -55.1267 -DE/DX = 0.0 ! ! D51 D(10,3,18,20) 67.4526 -DE/DX = 0.0 ! ! D52 D(11,3,18,17) 69.3866 -DE/DX = 0.0 ! ! D53 D(11,3,18,19) -175.1278 -DE/DX = 0.0 ! ! D54 D(11,3,18,20) -52.5485 -DE/DX = 0.0 ! ! D55 D(2,9,10,3) 3.1602 -DE/DX = 0.0 ! ! D56 D(2,9,10,14) -177.1337 -DE/DX = 0.0 ! ! D57 D(13,9,10,3) -179.5302 -DE/DX = 0.0 ! ! D58 D(13,9,10,14) 0.1759 -DE/DX = 0.0 ! ! D59 D(19,15,16,17) 2.1998 -DE/DX = 0.0 ! ! D60 D(22,15,16,17) -178.9522 -DE/DX = 0.0 ! ! D61 D(16,15,19,2) -119.0083 -DE/DX = 0.0 ! ! D62 D(16,15,19,18) -1.2379 -DE/DX = 0.0 ! ! D63 D(16,15,19,21) 118.1135 -DE/DX = 0.0 ! ! D64 D(22,15,19,2) 62.4108 -DE/DX = 0.0 ! ! D65 D(22,15,19,18) -179.8188 -DE/DX = 0.0 ! ! D66 D(22,15,19,21) -60.4674 -DE/DX = 0.0 ! ! D67 D(15,16,17,18) -2.2745 -DE/DX = 0.0 ! ! D68 D(15,16,17,23) 179.0465 -DE/DX = 0.0 ! ! D69 D(16,17,18,3) 119.9948 -DE/DX = 0.0 ! ! D70 D(16,17,18,19) 1.4222 -DE/DX = 0.0 ! ! D71 D(16,17,18,20) -117.4479 -DE/DX = 0.0 ! ! D72 D(23,17,18,3) -61.6323 -DE/DX = 0.0 ! ! D73 D(23,17,18,19) 179.7951 -DE/DX = 0.0 ! ! D74 D(23,17,18,20) 60.925 -DE/DX = 0.0 ! ! D75 D(3,18,19,2) -0.1134 -DE/DX = 0.0 ! ! D76 D(3,18,19,15) -121.1635 -DE/DX = 0.0 ! ! D77 D(3,18,19,21) 121.3758 -DE/DX = 0.0 ! ! D78 D(17,18,19,2) 120.9439 -DE/DX = 0.0 ! ! D79 D(17,18,19,15) -0.1062 -DE/DX = 0.0 ! ! D80 D(17,18,19,21) -117.5669 -DE/DX = 0.0 ! ! D81 D(20,18,19,2) -121.8818 -DE/DX = 0.0 ! ! D82 D(20,18,19,15) 117.068 -DE/DX = 0.0 ! ! D83 D(20,18,19,21) -0.3927 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249464 0.698217 1.192858 2 6 0 1.420898 1.326797 -0.194708 3 6 0 1.497690 -1.207348 -0.320056 4 6 0 1.104159 -0.813935 1.223725 5 1 0 2.143471 0.980588 1.809760 6 1 0 0.355911 1.181636 1.678204 7 1 0 2.071720 -1.005945 1.838764 8 1 0 0.996887 -1.930717 1.246597 9 6 0 2.719555 0.800986 -0.733139 10 6 0 2.760058 -0.541683 -0.756576 11 1 0 1.585934 -2.318822 -0.445274 12 1 0 1.407961 2.442914 -0.109522 13 1 0 3.520626 1.487123 -1.015899 14 1 0 3.614734 -1.151437 -1.064271 15 6 0 -1.084194 1.147983 -0.584657 16 8 0 -1.811068 -0.028275 -0.381128 17 6 0 -1.010445 -1.132785 -0.688187 18 6 0 0.348063 -0.696342 -1.188534 19 6 0 0.298494 0.846797 -1.116643 20 1 0 0.477504 -1.051890 -2.244095 21 1 0 0.408275 1.312905 -2.129958 22 8 0 -1.671049 2.186946 -0.330473 23 8 0 -1.529168 -2.225933 -0.532423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532919 0.000000 3 C 2.445752 2.538404 0.000000 4 C 1.519431 2.587471 1.641006 0.000000 5 H 1.122297 2.158672 3.120932 2.154976 0.000000 6 H 1.125918 2.159413 3.317219 2.179158 1.803635 7 H 1.999367 3.162319 2.242895 1.162461 1.988040 8 H 2.641586 3.587275 1.796794 1.122155 3.179231 9 C 2.425117 1.500964 2.386838 3.007788 2.613516 10 C 2.760352 2.366487 1.492392 2.595712 3.046896 11 H 3.449524 3.657944 1.121981 2.298337 4.035113 12 H 2.182953 1.119439 3.657429 3.532267 2.522503 13 H 3.264836 2.260291 3.440442 4.018718 3.183942 14 H 3.756375 3.422089 2.244740 3.413476 3.869134 15 C 2.967794 2.541558 3.504813 3.450834 4.022322 16 O 3.517396 3.509498 3.513092 3.419263 4.632081 17 C 3.463825 3.493493 2.536103 2.868558 4.544588 18 C 2.903161 2.496348 1.528733 2.530713 3.876255 19 C 2.502042 1.529757 2.508412 2.980680 3.462034 20 H 3.933375 3.278434 2.183317 3.532010 4.831165 21 H 3.482319 2.184214 3.288502 4.031736 4.317722 22 O 3.614727 3.212231 4.643517 4.372940 4.537231 23 O 4.387258 4.630208 3.200700 3.465863 5.408870 6 7 8 9 10 6 H 0.000000 7 H 2.784832 0.000000 8 H 3.206849 1.536597 0.000000 9 C 3.397981 3.209264 3.788026 0.000000 10 C 3.831176 2.724911 3.008470 1.343484 0.000000 11 H 4.274965 2.678892 1.833038 3.331841 2.152604 12 H 2.427673 4.016345 4.597466 2.192055 3.339861 13 H 4.167365 4.057563 4.813499 1.091994 2.182146 14 H 4.856369 3.290847 3.577780 2.173235 1.094050 15 C 2.682456 4.524618 4.142799 3.822428 4.202713 16 O 3.224986 4.578187 3.762098 4.619321 4.615165 17 C 3.580961 3.987645 2.899908 4.201713 3.817168 18 C 3.427105 3.497339 2.806158 2.841364 2.455245 19 C 2.815419 3.912981 3.713118 2.451675 2.849004 20 H 4.515291 4.383306 3.636898 3.277641 2.771836 21 H 3.810783 4.888238 4.718970 2.748668 3.294929 22 O 3.025558 5.376659 5.153657 4.621734 5.221273 23 O 4.477937 4.480769 3.103710 5.220552 4.613502 11 12 13 14 15 11 H 0.000000 12 H 4.776876 0.000000 13 H 4.307420 2.489661 0.000000 14 H 2.421152 4.324437 2.640680 0.000000 15 C 4.378098 2.848409 4.637386 5.253311 0.000000 16 O 4.097602 4.067271 5.579097 5.582786 1.397624 17 C 2.864764 4.355360 5.244227 4.640481 2.284307 18 C 2.171912 3.484620 3.855188 3.300559 2.411962 19 C 3.482726 2.189247 3.286686 3.872096 1.511803 20 H 2.463634 4.199500 4.149173 3.353223 3.167345 21 H 4.173067 2.521597 3.310318 4.182110 2.154674 22 O 5.560851 3.097522 5.283280 6.294662 1.220022 23 O 3.117704 5.532061 6.286568 5.281773 3.403533 16 17 18 19 20 16 O 0.000000 17 C 1.398293 0.000000 18 C 2.400013 1.512076 0.000000 19 C 2.399372 2.411563 1.545607 0.000000 20 H 3.123459 2.154388 1.121329 2.215446 0.000000 21 H 3.127724 3.173779 2.219680 1.120766 2.368559 22 O 2.220220 3.403671 3.623042 2.508618 4.332239 23 O 2.220823 1.219962 2.508809 3.622613 2.887028 21 22 23 21 H 0.000000 22 O 2.885427 0.000000 23 O 4.339260 4.419775 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 -1.054945 -0.699625 1.393838 2 6 0 -1.101493 -1.290475 -0.019870 3 6 0 -1.130720 1.246925 -0.084980 4 6 0 -0.892268 0.808706 1.478352 5 1 0 -2.007733 -0.982653 1.915031 6 1 0 -0.218755 -1.209560 1.949214 7 1 0 -1.911495 1.001097 2.003210 8 1 0 -0.772172 1.922666 1.540839 9 6 0 -2.335219 -0.730218 -0.665569 10 6 0 -2.354635 0.613101 -0.657284 11 1 0 -1.191123 2.362474 -0.188634 12 1 0 -1.112277 -2.408435 0.036647 13 1 0 -3.115001 -1.395888 -1.041433 14 1 0 -3.167380 1.244242 -1.028836 15 6 0 1.431663 -1.142972 -0.164376 16 8 0 2.151990 0.015793 0.138519 17 6 0 1.399857 1.140571 -0.214179 18 6 0 0.089547 0.739031 -0.853105 19 6 0 0.110563 -0.806025 -0.817607 20 1 0 0.066688 1.122893 -1.906436 21 1 0 0.091813 -1.244830 -1.848730 22 8 0 1.977002 -2.197416 0.117059 23 8 0 1.916425 2.220859 0.019148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2906598 0.9024359 0.6751540 ********************************************************************** 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 -- -1.58991 -1.48043 -1.45125 -1.37154 -1.21714 Alpha occ. eigenvalues -- -1.20869 -1.17558 -0.97386 -0.89914 -0.87456 Alpha occ. eigenvalues -- -0.84333 -0.79401 -0.69224 -0.68033 -0.66516 Alpha occ. eigenvalues -- -0.65215 -0.62798 -0.59752 -0.57787 -0.56407 Alpha occ. eigenvalues -- -0.55685 -0.54415 -0.54175 -0.51519 -0.50661 Alpha occ. eigenvalues -- -0.50153 -0.47408 -0.45736 -0.45032 -0.43376 Alpha occ. eigenvalues -- -0.42769 -0.42047 -0.39451 -0.37412 Alpha virt. eigenvalues -- 0.00808 0.02010 0.03745 0.05330 0.05833 Alpha virt. eigenvalues -- 0.08044 0.09173 0.09500 0.09832 0.11179 Alpha virt. eigenvalues -- 0.12128 0.12706 0.12753 0.12966 0.13250 Alpha virt. eigenvalues -- 0.13625 0.13958 0.14571 0.14929 0.15918 Alpha virt. eigenvalues -- 0.15977 0.16217 0.17726 0.18010 0.19054 Alpha virt. eigenvalues -- 0.19340 0.22240 0.22656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.085144 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067911 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.132747 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245267 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.903662 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.905680 7 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.955349 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.774972 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.170626 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.162940 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892954 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873912 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852658 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857032 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.692277 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.243281 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.686469 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127791 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.133568 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.860634 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857366 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.257173 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.260587 Mulliken charges: 1 1 C -0.085144 2 C -0.067911 3 C -0.132747 4 C -0.245267 5 H 0.096338 6 H 0.094320 7 H 0.044651 8 H 0.225028 9 C -0.170626 10 C -0.162940 11 H 0.107046 12 H 0.126088 13 H 0.147342 14 H 0.142968 15 C 0.307723 16 O -0.243281 17 C 0.313531 18 C -0.127791 19 C -0.133568 20 H 0.139366 21 H 0.142634 22 O -0.257173 23 O -0.260587 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.105513 2 C 0.058178 3 C -0.025701 4 C 0.024411 9 C -0.023284 10 C -0.019972 15 C 0.307723 16 O -0.243281 17 C 0.313531 18 C 0.011575 19 C 0.009066 22 O -0.257173 23 O -0.260587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3929 Y= 0.1781 Z= -1.7772 Tot= 5.6810 N-N= 4.748410454654D+02 E-N=-8.514047796707D+02 KE=-4.729162739886D+01 1|1| IMPERIAL COLLEGE-CHWS-117|FTS|RAM1|ZDO|C10H10O3|SDS111|18-Mar-201 4|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,1.2494637848,0.6982168967,1.1928579039|C,1.4208980662, 1.3267965458,-0.194707821|C,1.4976896426,-1.2073476547,-0.3200559723|C ,1.104158938,-0.8139349187,1.2237254593|H,2.1434712676,0.9805882257,1. 8097603317|H,0.3559113876,1.1816364599,1.6782037457|H,2.0717201044,-1. 0059450114,1.8387640327|H,0.9968868589,-1.9307170733,1.2465974107|C,2. 7195547279,0.8009861326,-0.733138542|C,2.7600582379,-0.5416829487,-0.7 565763808|H,1.5859336761,-2.3188223153,-0.4452736971|H,1.4079605264,2. 4429144908,-0.1095223644|H,3.5206256758,1.4871225565,-1.0158993878|H,3 .6147337798,-1.1514367802,-1.064270966|C,-1.0841935766,1.1479828533,-0 .584656523|O,-1.8110679204,-0.0282754196,-0.3811276714|C,-1.0104450345 ,-1.1327849111,-0.688187376|C,0.3480626695,-0.6963417647,-1.1885340969 |C,0.2984936129,0.8467966974,-1.1166433194|H,0.4775044036,-1.051889565 3,-2.2440949674|H,0.408275432,1.3129050926,-2.1299581679|O,-1.67104936 86,2.1869462669,-0.3304727643|O,-1.529167762,-2.2259325152,-0.53242278 63||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0422926|RMSD=3.656e-009|R MSF=2.069e-002|Dipole=2.1795682,-0.0220804,-0.4944491|PG=C01 [X(C10H10 O3)]||@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 4 minutes 35.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 15:19:31 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2494637848,0.6982168967,1.1928579039 C,0,1.4208980662,1.3267965458,-0.194707821 C,0,1.4976896426,-1.2073476547,-0.3200559723 C,0,1.104158938,-0.8139349187,1.2237254593 H,0,2.1434712676,0.9805882257,1.8097603317 H,0,0.3559113876,1.1816364599,1.6782037457 H,0,2.0717201044,-1.0059450114,1.8387640327 H,0,0.9968868589,-1.9307170733,1.2465974107 C,0,2.7195547279,0.8009861326,-0.733138542 C,0,2.7600582379,-0.5416829487,-0.7565763808 H,0,1.5859336761,-2.3188223153,-0.4452736971 H,0,1.4079605264,2.4429144908,-0.1095223644 H,0,3.5206256758,1.4871225565,-1.0158993878 H,0,3.6147337798,-1.1514367802,-1.064270966 C,0,-1.0841935766,1.1479828533,-0.584656523 O,0,-1.8110679204,-0.0282754196,-0.3811276714 C,0,-1.0104450345,-1.1327849111,-0.688187376 C,0,0.3480626695,-0.6963417647,-1.1885340969 C,0,0.2984936129,0.8467966974,-1.1166433194 H,0,0.4775044036,-1.0518895653,-2.2440949674 H,0,0.408275432,1.3129050926,-2.1299581679 O,0,-1.6710493686,2.1869462669,-0.3304727643 O,0,-1.529167762,-2.2259325152,-0.5324227863 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5194 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1223 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1259 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.501 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1194 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.5298 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.641 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.4924 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.122 calculate D2E/DX2 analytically ! ! R11 R(3,18) 1.5287 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1625 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1222 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3435 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.092 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3976 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.5118 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.22 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3983 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.5121 calculate D2E/DX2 analytically ! ! R22 R(17,23) 1.22 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.5456 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1213 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.1208 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.9237 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.7762 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.6312 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 108.3854 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.0382 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.6912 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 106.1303 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 109.7955 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 109.5605 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 112.7414 calculate D2E/DX2 analytically ! ! A11 A(9,2,19) 107.9815 calculate D2E/DX2 analytically ! ! A12 A(12,2,19) 110.5011 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 111.7824 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 111.1829 calculate D2E/DX2 analytically ! ! A15 A(4,3,18) 105.9005 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 110.0409 calculate D2E/DX2 analytically ! ! A17 A(10,3,18) 108.7137 calculate D2E/DX2 analytically ! ! A18 A(11,3,18) 109.0796 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 101.335 calculate D2E/DX2 analytically ! ! A20 A(1,4,8) 179.9956 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 104.9831 calculate D2E/DX2 analytically ! ! A22 A(3,4,8) 78.6681 calculate D2E/DX2 analytically ! ! A23 A(7,4,8) 84.5141 calculate D2E/DX2 analytically ! ! A24 A(2,9,10) 112.4852 calculate D2E/DX2 analytically ! ! A25 A(2,9,13) 120.4963 calculate D2E/DX2 analytically ! ! A26 A(10,9,13) 126.9644 calculate D2E/DX2 analytically ! ! A27 A(3,10,9) 114.5296 calculate D2E/DX2 analytically ! ! A28 A(3,10,14) 119.6345 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 125.8352 calculate D2E/DX2 analytically ! ! A30 A(16,15,19) 111.0533 calculate D2E/DX2 analytically ! ! A31 A(16,15,22) 115.8619 calculate D2E/DX2 analytically ! ! A32 A(19,15,22) 133.0715 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 109.5742 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 111.0443 calculate D2E/DX2 analytically ! ! A35 A(16,17,23) 115.8678 calculate D2E/DX2 analytically ! ! A36 A(18,17,23) 133.0704 calculate D2E/DX2 analytically ! ! A37 A(3,18,17) 113.0273 calculate D2E/DX2 analytically ! ! A38 A(3,18,19) 109.3554 calculate D2E/DX2 analytically ! ! A39 A(3,18,20) 109.9979 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 104.1211 calculate D2E/DX2 analytically ! ! A41 A(17,18,20) 108.8859 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 111.3496 calculate D2E/DX2 analytically ! ! A43 A(2,19,15) 113.3576 calculate D2E/DX2 analytically ! ! A44 A(2,19,18) 108.5284 calculate D2E/DX2 analytically ! ! A45 A(2,19,21) 110.0308 calculate D2E/DX2 analytically ! ! A46 A(15,19,18) 104.1585 calculate D2E/DX2 analytically ! ! A47 A(15,19,21) 108.9586 calculate D2E/DX2 analytically ! ! A48 A(18,19,21) 111.7171 calculate D2E/DX2 analytically ! ! A49 L(1,4,7,3,-1) 206.3181 calculate D2E/DX2 analytically ! ! A50 L(1,4,7,3,-2) 98.8886 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -63.9022 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 173.9717 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,19) 52.4444 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 57.7068 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -64.4192 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,19) 174.0534 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 172.4389 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 50.3128 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,19) -71.2145 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 10.8786 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,8) 146.8192 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,3) -110.4053 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,8) 25.5354 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,3) 133.2743 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,8) -90.785 calculate D2E/DX2 analytically ! ! D16 D(1,2,9,10) 55.957 calculate D2E/DX2 analytically ! ! D17 D(1,2,9,13) -121.5483 calculate D2E/DX2 analytically ! ! D18 D(12,2,9,10) 176.1877 calculate D2E/DX2 analytically ! ! D19 D(12,2,9,13) -1.3176 calculate D2E/DX2 analytically ! ! D20 D(19,2,9,10) -61.4486 calculate D2E/DX2 analytically ! ! D21 D(19,2,9,13) 121.0461 calculate D2E/DX2 analytically ! ! D22 D(1,2,19,15) 56.9444 calculate D2E/DX2 analytically ! ! D23 D(1,2,19,18) -58.2532 calculate D2E/DX2 analytically ! ! D24 D(1,2,19,21) 179.2286 calculate D2E/DX2 analytically ! ! D25 D(9,2,19,15) 172.1139 calculate D2E/DX2 analytically ! ! D26 D(9,2,19,18) 56.9163 calculate D2E/DX2 analytically ! ! D27 D(9,2,19,21) -65.6019 calculate D2E/DX2 analytically ! ! D28 D(12,2,19,15) -64.1574 calculate D2E/DX2 analytically ! ! D29 D(12,2,19,18) -179.355 calculate D2E/DX2 analytically ! ! D30 D(12,2,19,21) 58.1269 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,1) 48.4695 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,7) -50.4191 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,8) -131.5274 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 171.8808 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) 72.9922 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -8.1161 calculate D2E/DX2 analytically ! ! D37 D(18,3,4,1) -69.7657 calculate D2E/DX2 analytically ! ! D38 D(18,3,4,7) -168.6543 calculate D2E/DX2 analytically ! ! D39 D(18,3,4,8) 110.2374 calculate D2E/DX2 analytically ! ! D40 D(4,3,10,9) -60.3986 calculate D2E/DX2 analytically ! ! D41 D(4,3,10,14) 119.8755 calculate D2E/DX2 analytically ! ! D42 D(11,3,10,9) 175.5468 calculate D2E/DX2 analytically ! ! D43 D(11,3,10,14) -4.1791 calculate D2E/DX2 analytically ! ! D44 D(18,3,10,9) 56.1445 calculate D2E/DX2 analytically ! ! D45 D(18,3,10,14) -123.5814 calculate D2E/DX2 analytically ! ! D46 D(4,3,18,17) -50.3552 calculate D2E/DX2 analytically ! ! D47 D(4,3,18,19) 65.1304 calculate D2E/DX2 analytically ! ! D48 D(4,3,18,20) -172.2903 calculate D2E/DX2 analytically ! ! D49 D(10,3,18,17) -170.6123 calculate D2E/DX2 analytically ! ! D50 D(10,3,18,19) -55.1267 calculate D2E/DX2 analytically ! ! D51 D(10,3,18,20) 67.4526 calculate D2E/DX2 analytically ! ! D52 D(11,3,18,17) 69.3866 calculate D2E/DX2 analytically ! ! D53 D(11,3,18,19) -175.1278 calculate D2E/DX2 analytically ! ! D54 D(11,3,18,20) -52.5485 calculate D2E/DX2 analytically ! ! D55 D(2,9,10,3) 3.1602 calculate D2E/DX2 analytically ! ! D56 D(2,9,10,14) -177.1337 calculate D2E/DX2 analytically ! ! D57 D(13,9,10,3) -179.5302 calculate D2E/DX2 analytically ! ! D58 D(13,9,10,14) 0.1759 calculate D2E/DX2 analytically ! ! D59 D(19,15,16,17) 2.1998 calculate D2E/DX2 analytically ! ! D60 D(22,15,16,17) -178.9522 calculate D2E/DX2 analytically ! ! D61 D(16,15,19,2) -119.0083 calculate D2E/DX2 analytically ! ! D62 D(16,15,19,18) -1.2379 calculate D2E/DX2 analytically ! ! D63 D(16,15,19,21) 118.1135 calculate D2E/DX2 analytically ! ! D64 D(22,15,19,2) 62.4108 calculate D2E/DX2 analytically ! ! D65 D(22,15,19,18) -179.8188 calculate D2E/DX2 analytically ! ! D66 D(22,15,19,21) -60.4674 calculate D2E/DX2 analytically ! ! D67 D(15,16,17,18) -2.2745 calculate D2E/DX2 analytically ! ! D68 D(15,16,17,23) 179.0465 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,3) 119.9948 calculate D2E/DX2 analytically ! ! D70 D(16,17,18,19) 1.4222 calculate D2E/DX2 analytically ! ! D71 D(16,17,18,20) -117.4479 calculate D2E/DX2 analytically ! ! D72 D(23,17,18,3) -61.6323 calculate D2E/DX2 analytically ! ! D73 D(23,17,18,19) 179.7951 calculate D2E/DX2 analytically ! ! D74 D(23,17,18,20) 60.925 calculate D2E/DX2 analytically ! ! D75 D(3,18,19,2) -0.1134 calculate D2E/DX2 analytically ! ! D76 D(3,18,19,15) -121.1635 calculate D2E/DX2 analytically ! ! D77 D(3,18,19,21) 121.3758 calculate D2E/DX2 analytically ! ! D78 D(17,18,19,2) 120.9439 calculate D2E/DX2 analytically ! ! D79 D(17,18,19,15) -0.1062 calculate D2E/DX2 analytically ! ! D80 D(17,18,19,21) -117.5669 calculate D2E/DX2 analytically ! ! D81 D(20,18,19,2) -121.8818 calculate D2E/DX2 analytically ! ! D82 D(20,18,19,15) 117.068 calculate D2E/DX2 analytically ! ! D83 D(20,18,19,21) -0.3927 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 1.249464 0.698217 1.192858 2 6 0 1.420898 1.326797 -0.194708 3 6 0 1.497690 -1.207348 -0.320056 4 6 0 1.104159 -0.813935 1.223725 5 1 0 2.143471 0.980588 1.809760 6 1 0 0.355911 1.181636 1.678204 7 1 0 2.071720 -1.005945 1.838764 8 1 0 0.996887 -1.930717 1.246597 9 6 0 2.719555 0.800986 -0.733139 10 6 0 2.760058 -0.541683 -0.756576 11 1 0 1.585934 -2.318822 -0.445274 12 1 0 1.407961 2.442914 -0.109522 13 1 0 3.520626 1.487123 -1.015899 14 1 0 3.614734 -1.151437 -1.064271 15 6 0 -1.084194 1.147983 -0.584657 16 8 0 -1.811068 -0.028275 -0.381128 17 6 0 -1.010445 -1.132785 -0.688187 18 6 0 0.348063 -0.696342 -1.188534 19 6 0 0.298494 0.846797 -1.116643 20 1 0 0.477504 -1.051890 -2.244095 21 1 0 0.408275 1.312905 -2.129958 22 8 0 -1.671049 2.186946 -0.330473 23 8 0 -1.529168 -2.225933 -0.532423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532919 0.000000 3 C 2.445752 2.538404 0.000000 4 C 1.519431 2.587471 1.641006 0.000000 5 H 1.122297 2.158672 3.120932 2.154976 0.000000 6 H 1.125918 2.159413 3.317219 2.179158 1.803635 7 H 1.999367 3.162319 2.242895 1.162461 1.988040 8 H 2.641586 3.587275 1.796794 1.122155 3.179231 9 C 2.425117 1.500964 2.386838 3.007788 2.613516 10 C 2.760352 2.366487 1.492392 2.595712 3.046896 11 H 3.449524 3.657944 1.121981 2.298337 4.035113 12 H 2.182953 1.119439 3.657429 3.532267 2.522503 13 H 3.264836 2.260291 3.440442 4.018718 3.183942 14 H 3.756375 3.422089 2.244740 3.413476 3.869134 15 C 2.967794 2.541558 3.504813 3.450834 4.022322 16 O 3.517396 3.509498 3.513092 3.419263 4.632081 17 C 3.463825 3.493493 2.536103 2.868558 4.544588 18 C 2.903161 2.496348 1.528733 2.530713 3.876255 19 C 2.502042 1.529757 2.508412 2.980680 3.462034 20 H 3.933375 3.278434 2.183317 3.532010 4.831165 21 H 3.482319 2.184214 3.288502 4.031736 4.317722 22 O 3.614727 3.212231 4.643517 4.372940 4.537231 23 O 4.387258 4.630208 3.200700 3.465863 5.408870 6 7 8 9 10 6 H 0.000000 7 H 2.784832 0.000000 8 H 3.206849 1.536597 0.000000 9 C 3.397981 3.209264 3.788026 0.000000 10 C 3.831176 2.724911 3.008470 1.343484 0.000000 11 H 4.274965 2.678892 1.833038 3.331841 2.152604 12 H 2.427673 4.016345 4.597466 2.192055 3.339861 13 H 4.167365 4.057563 4.813499 1.091994 2.182146 14 H 4.856369 3.290847 3.577780 2.173235 1.094050 15 C 2.682456 4.524618 4.142799 3.822428 4.202713 16 O 3.224986 4.578187 3.762098 4.619321 4.615165 17 C 3.580961 3.987645 2.899908 4.201713 3.817168 18 C 3.427105 3.497339 2.806158 2.841364 2.455245 19 C 2.815419 3.912981 3.713118 2.451675 2.849004 20 H 4.515291 4.383306 3.636898 3.277641 2.771836 21 H 3.810783 4.888238 4.718970 2.748668 3.294929 22 O 3.025558 5.376659 5.153657 4.621734 5.221273 23 O 4.477937 4.480769 3.103710 5.220552 4.613502 11 12 13 14 15 11 H 0.000000 12 H 4.776876 0.000000 13 H 4.307420 2.489661 0.000000 14 H 2.421152 4.324437 2.640680 0.000000 15 C 4.378098 2.848409 4.637386 5.253311 0.000000 16 O 4.097602 4.067271 5.579097 5.582786 1.397624 17 C 2.864764 4.355360 5.244227 4.640481 2.284307 18 C 2.171912 3.484620 3.855188 3.300559 2.411962 19 C 3.482726 2.189247 3.286686 3.872096 1.511803 20 H 2.463634 4.199500 4.149173 3.353223 3.167345 21 H 4.173067 2.521597 3.310318 4.182110 2.154674 22 O 5.560851 3.097522 5.283280 6.294662 1.220022 23 O 3.117704 5.532061 6.286568 5.281773 3.403533 16 17 18 19 20 16 O 0.000000 17 C 1.398293 0.000000 18 C 2.400013 1.512076 0.000000 19 C 2.399372 2.411563 1.545607 0.000000 20 H 3.123459 2.154388 1.121329 2.215446 0.000000 21 H 3.127724 3.173779 2.219680 1.120766 2.368559 22 O 2.220220 3.403671 3.623042 2.508618 4.332239 23 O 2.220823 1.219962 2.508809 3.622613 2.887028 21 22 23 21 H 0.000000 22 O 2.885427 0.000000 23 O 4.339260 4.419775 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 -1.054945 -0.699625 1.393838 2 6 0 -1.101493 -1.290475 -0.019870 3 6 0 -1.130720 1.246925 -0.084980 4 6 0 -0.892268 0.808706 1.478352 5 1 0 -2.007733 -0.982653 1.915031 6 1 0 -0.218755 -1.209560 1.949214 7 1 0 -1.911495 1.001097 2.003210 8 1 0 -0.772172 1.922666 1.540839 9 6 0 -2.335219 -0.730218 -0.665569 10 6 0 -2.354635 0.613101 -0.657284 11 1 0 -1.191123 2.362474 -0.188634 12 1 0 -1.112277 -2.408435 0.036647 13 1 0 -3.115001 -1.395888 -1.041433 14 1 0 -3.167380 1.244242 -1.028836 15 6 0 1.431663 -1.142972 -0.164376 16 8 0 2.151990 0.015793 0.138519 17 6 0 1.399857 1.140571 -0.214179 18 6 0 0.089547 0.739031 -0.853105 19 6 0 0.110563 -0.806025 -0.817607 20 1 0 0.066688 1.122893 -1.906436 21 1 0 0.091813 -1.244830 -1.848730 22 8 0 1.977002 -2.197416 0.117059 23 8 0 1.916425 2.220859 0.019148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2906598 0.9024359 0.6751540 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 474.8410454654 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\exo_am1_optfreq no eigen v4.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) = -0.422926341802E-01 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 0.9991 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=2.21D-01 Max=2.41D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.02D-02 Max=1.55D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=3.00D-03 Max=2.86D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=7.02D-04 Max=6.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.14D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.92D-06 Max=4.32D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.09D-07 Max=7.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.26D-07 Max=7.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=2.18D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.11D-09 Max=1.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.06 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 -- -1.58991 -1.48043 -1.45125 -1.37154 -1.21714 Alpha occ. eigenvalues -- -1.20869 -1.17558 -0.97386 -0.89914 -0.87456 Alpha occ. eigenvalues -- -0.84333 -0.79401 -0.69224 -0.68033 -0.66516 Alpha occ. eigenvalues -- -0.65215 -0.62798 -0.59752 -0.57787 -0.56407 Alpha occ. eigenvalues -- -0.55685 -0.54415 -0.54175 -0.51519 -0.50661 Alpha occ. eigenvalues -- -0.50153 -0.47408 -0.45736 -0.45032 -0.43376 Alpha occ. eigenvalues -- -0.42769 -0.42047 -0.39451 -0.37412 Alpha virt. eigenvalues -- 0.00808 0.02010 0.03745 0.05330 0.05833 Alpha virt. eigenvalues -- 0.08044 0.09173 0.09500 0.09832 0.11179 Alpha virt. eigenvalues -- 0.12128 0.12706 0.12753 0.12966 0.13250 Alpha virt. eigenvalues -- 0.13625 0.13958 0.14571 0.14929 0.15918 Alpha virt. eigenvalues -- 0.15977 0.16217 0.17726 0.18010 0.19054 Alpha virt. eigenvalues -- 0.19340 0.22240 0.22656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.085144 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067911 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.132747 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245267 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.903662 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.905680 7 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.955349 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.774972 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.170626 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.162940 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892954 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873912 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852658 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857032 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.692277 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.243281 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.686469 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127791 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.133568 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.860634 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857366 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.257173 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.260587 Mulliken charges: 1 1 C -0.085144 2 C -0.067911 3 C -0.132747 4 C -0.245267 5 H 0.096338 6 H 0.094320 7 H 0.044651 8 H 0.225028 9 C -0.170626 10 C -0.162940 11 H 0.107046 12 H 0.126088 13 H 0.147342 14 H 0.142968 15 C 0.307723 16 O -0.243281 17 C 0.313531 18 C -0.127791 19 C -0.133568 20 H 0.139366 21 H 0.142634 22 O -0.257173 23 O -0.260587 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.105513 2 C 0.058178 3 C -0.025701 4 C 0.024411 9 C -0.023284 10 C -0.019972 15 C 0.307723 16 O -0.243281 17 C 0.313531 18 C 0.011575 19 C 0.009066 22 O -0.257173 23 O -0.260587 APT charges: 1 1 C 0.105815 2 C 0.017106 3 C -0.016992 4 C -0.319622 5 H 0.029237 6 H 0.041447 7 H 0.012571 8 H 0.242125 9 C -0.158861 10 C -0.142919 11 H 0.045011 12 H 0.071660 13 H 0.134130 14 H 0.126197 15 C 1.136709 16 O -0.900516 17 C 1.140407 18 C -0.149174 19 C -0.157282 20 H 0.086383 21 H 0.092285 22 O -0.716639 23 O -0.719060 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.176499 2 C 0.088766 3 C 0.028020 4 C -0.064926 9 C -0.024732 10 C -0.016723 15 C 1.136709 16 O -0.900516 17 C 1.140407 18 C -0.062791 19 C -0.064998 22 O -0.716639 23 O -0.719060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3929 Y= 0.1781 Z= -1.7772 Tot= 5.6810 N-N= 4.748410454654D+02 E-N=-8.514047796712D+02 KE=-4.729162739889D+01 Exact polarizability: 81.909 -2.027 114.752 8.552 -1.194 61.509 Approx polarizability: 55.797 -1.421 98.568 8.405 -1.565 43.036 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 --- -350.8404 -26.9365 -0.0525 -0.0147 -0.0034 3.1452 Low frequencies --- 25.9369 72.4696 144.5912 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.6942294 17.4400311 11.5765603 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 -- -343.3501 70.1996 144.5417 Red. masses -- 1.3295 5.4672 5.0879 Frc consts -- 0.0923 0.0159 0.0626 IR Inten -- 10.8123 0.4310 4.7333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.03 0.07 0.20 0.05 -0.27 0.02 0.07 2 6 0.00 -0.01 -0.02 0.03 0.03 0.12 -0.05 0.00 0.08 3 6 -0.06 0.00 -0.02 -0.03 0.02 -0.15 -0.02 0.00 0.05 4 6 0.13 -0.01 0.04 0.01 0.20 -0.09 -0.09 0.01 0.05 5 1 -0.10 0.14 -0.10 0.11 0.20 0.12 -0.44 0.18 -0.14 6 1 -0.12 -0.08 0.03 0.12 0.29 0.07 -0.48 -0.07 0.28 7 1 0.39 0.22 0.34 0.02 0.22 -0.07 -0.07 0.14 0.04 8 1 0.67 -0.08 -0.36 -0.06 0.25 -0.28 0.07 -0.03 0.07 9 6 0.00 -0.02 -0.03 0.00 -0.07 0.09 0.01 0.00 -0.07 10 6 -0.03 -0.02 -0.01 -0.02 -0.07 -0.07 0.02 0.00 -0.05 11 1 -0.10 -0.01 -0.02 -0.06 0.01 -0.29 -0.02 0.00 0.05 12 1 0.01 -0.01 -0.02 0.06 0.04 0.25 -0.06 0.00 0.09 13 1 0.01 -0.03 -0.04 0.01 -0.13 0.19 0.06 0.00 -0.16 14 1 -0.04 -0.03 -0.01 -0.03 -0.13 -0.14 0.06 0.01 -0.13 15 6 -0.01 0.00 0.01 0.02 -0.05 -0.08 0.05 -0.01 0.03 16 8 -0.01 0.01 0.02 -0.02 -0.06 0.02 0.00 0.01 0.10 17 6 -0.02 0.00 0.01 -0.04 -0.05 0.10 0.02 0.00 0.02 18 6 -0.02 0.01 0.01 0.02 -0.03 -0.04 0.00 -0.02 0.10 19 6 0.00 0.00 -0.01 -0.02 -0.03 0.00 -0.01 -0.02 0.14 20 1 -0.01 0.01 0.01 0.13 -0.05 -0.05 -0.01 -0.06 0.08 21 1 0.02 0.01 -0.01 -0.11 -0.06 0.02 -0.02 -0.03 0.13 22 8 -0.01 0.01 0.02 0.08 -0.06 -0.24 0.21 0.00 -0.26 23 8 -0.01 0.00 0.02 -0.11 -0.05 0.27 0.11 0.00 -0.18 4 5 6 A A A Frequencies -- 162.1453 214.4845 335.3836 Red. masses -- 7.6247 5.4703 5.6881 Frc consts -- 0.1181 0.1483 0.3770 IR Inten -- 0.1396 2.0330 9.1796 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 -0.06 -0.01 -0.05 -0.02 -0.07 -0.01 0.11 2 6 0.04 0.00 -0.07 -0.10 0.00 -0.03 0.12 -0.02 0.11 3 6 0.00 0.00 -0.04 0.16 0.01 -0.01 0.14 -0.01 0.07 4 6 0.07 -0.01 -0.03 0.12 -0.05 -0.04 0.08 -0.02 0.03 5 1 0.38 -0.16 0.13 -0.01 0.02 0.02 -0.23 0.13 -0.09 6 1 0.42 0.07 -0.25 -0.03 -0.12 -0.06 -0.26 -0.09 0.32 7 1 0.07 -0.12 0.00 0.07 0.00 -0.12 0.00 0.04 -0.09 8 1 -0.06 0.03 -0.08 0.15 -0.08 0.11 0.08 -0.05 0.23 9 6 -0.02 -0.01 0.06 -0.05 0.19 0.01 0.18 -0.04 -0.01 10 6 -0.03 -0.01 0.04 0.05 0.19 0.06 0.20 -0.04 -0.05 11 1 -0.02 0.00 -0.05 0.35 0.02 0.03 0.13 -0.01 0.14 12 1 0.06 0.00 -0.08 -0.28 0.00 -0.07 0.20 -0.02 0.12 13 1 -0.05 -0.02 0.13 -0.14 0.28 0.02 0.24 -0.05 -0.14 14 1 -0.07 -0.02 0.11 0.09 0.28 0.14 0.28 -0.05 -0.23 15 6 -0.07 0.01 0.04 0.03 -0.05 0.06 -0.02 0.04 -0.04 16 8 -0.25 0.00 0.48 -0.05 0.02 0.07 -0.01 0.02 0.07 17 6 -0.04 0.01 0.06 -0.06 -0.05 -0.07 0.01 0.02 -0.05 18 6 0.00 0.03 -0.06 0.02 -0.15 -0.12 0.05 0.01 -0.06 19 6 0.01 0.03 -0.11 0.00 -0.15 0.02 0.01 0.04 -0.02 20 1 0.04 0.08 -0.04 -0.03 -0.24 -0.15 -0.03 0.03 -0.05 21 1 0.04 0.04 -0.10 0.06 -0.26 0.07 -0.08 -0.01 0.00 22 8 -0.03 -0.02 -0.13 0.21 0.03 0.00 -0.30 -0.11 -0.10 23 8 0.09 0.00 -0.21 -0.29 0.04 0.03 -0.22 0.13 -0.05 7 8 9 A A A Frequencies -- 350.3386 373.7645 430.2245 Red. masses -- 2.5716 3.3436 5.2861 Frc consts -- 0.1860 0.2752 0.5765 IR Inten -- 1.2863 0.7141 12.2390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.02 -0.03 0.02 -0.12 0.07 -0.01 0.03 0.08 2 6 0.05 -0.03 -0.04 -0.10 -0.03 0.08 0.05 0.00 0.09 3 6 0.07 -0.02 -0.08 0.04 -0.03 -0.06 0.04 0.00 0.12 4 6 0.02 -0.02 -0.10 0.03 -0.13 -0.06 0.02 0.03 0.04 5 1 -0.34 0.15 -0.26 0.10 -0.13 0.22 -0.07 0.08 0.00 6 1 -0.38 -0.11 0.21 0.10 -0.10 -0.03 -0.08 0.02 0.17 7 1 -0.05 0.04 -0.22 0.03 -0.04 -0.11 -0.05 0.05 -0.06 8 1 -0.03 -0.02 0.04 0.29 -0.21 0.01 0.11 -0.02 0.29 9 6 -0.05 -0.04 0.13 -0.11 0.00 0.13 0.15 -0.02 -0.09 10 6 -0.03 -0.04 0.15 0.09 0.00 -0.21 0.09 -0.02 0.01 11 1 0.06 -0.02 -0.08 0.00 -0.02 0.08 0.03 0.01 0.19 12 1 0.13 -0.03 -0.07 -0.09 -0.04 -0.02 0.07 0.00 0.17 13 1 -0.17 -0.04 0.37 -0.23 0.02 0.33 0.30 -0.02 -0.39 14 1 -0.14 -0.04 0.40 0.26 0.03 -0.53 0.16 -0.02 -0.14 15 6 0.01 0.03 -0.02 -0.06 0.06 0.03 -0.09 -0.02 -0.14 16 8 -0.01 0.02 0.04 -0.02 0.05 -0.02 -0.24 0.00 -0.01 17 6 0.04 0.03 -0.04 0.03 0.07 -0.03 -0.10 0.01 -0.15 18 6 0.05 0.02 -0.11 0.04 0.03 -0.04 -0.09 0.02 -0.13 19 6 0.02 0.02 -0.06 -0.08 0.02 0.07 -0.07 -0.03 -0.12 20 1 0.07 0.01 -0.10 0.06 -0.03 -0.06 -0.27 0.02 -0.11 21 1 0.02 0.00 -0.05 -0.11 -0.03 0.09 -0.23 -0.04 -0.11 22 8 -0.02 0.03 0.01 -0.01 0.07 -0.04 0.11 0.14 0.10 23 8 0.07 0.00 0.06 0.09 0.02 0.06 0.12 -0.15 0.11 10 11 12 A A A Frequencies -- 489.4403 498.8676 567.3369 Red. masses -- 2.7008 1.7723 5.0713 Frc consts -- 0.3812 0.2599 0.9617 IR Inten -- 6.2412 45.4485 9.9674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 0.00 0.01 -0.01 0.00 0.05 -0.04 2 6 0.06 0.04 -0.03 0.04 0.00 0.00 -0.15 -0.11 0.01 3 6 -0.01 0.02 -0.01 -0.02 0.03 0.05 0.11 -0.06 0.05 4 6 0.02 -0.01 0.14 -0.15 0.01 -0.12 0.17 0.08 -0.16 5 1 -0.17 0.04 -0.20 0.05 -0.07 0.04 0.03 0.20 0.08 6 1 -0.19 -0.10 0.12 0.08 0.13 -0.01 0.01 0.02 -0.09 7 1 0.06 -0.11 0.26 -0.13 0.20 -0.24 0.04 0.04 -0.28 8 1 -0.42 0.13 -0.17 0.76 -0.25 0.27 -0.11 0.12 0.20 9 6 -0.04 0.02 0.13 0.01 0.01 0.06 -0.08 -0.10 -0.11 10 6 0.06 0.02 -0.12 0.01 0.01 0.00 0.08 -0.10 0.08 11 1 0.00 0.02 -0.03 -0.03 0.04 0.15 0.04 -0.07 -0.03 12 1 0.09 0.03 -0.05 0.07 0.00 -0.02 -0.14 -0.10 0.10 13 1 -0.17 0.00 0.42 -0.02 0.00 0.14 -0.05 0.01 -0.36 14 1 0.14 0.01 -0.31 0.01 0.00 -0.04 0.14 0.01 0.13 15 6 0.02 -0.06 -0.15 0.03 -0.04 -0.07 -0.12 -0.01 -0.12 16 8 -0.02 -0.06 0.01 0.01 -0.04 0.01 -0.01 -0.05 -0.04 17 6 -0.01 -0.05 0.09 0.00 -0.04 0.04 0.04 0.01 0.26 18 6 0.01 0.02 0.05 0.00 0.03 0.04 0.09 -0.01 0.14 19 6 0.01 0.02 -0.13 0.02 0.02 -0.04 -0.15 -0.03 -0.03 20 1 0.08 0.14 0.08 0.00 0.09 0.07 0.31 0.09 0.17 21 1 -0.10 0.13 -0.16 -0.03 0.09 -0.07 -0.28 0.10 -0.08 22 8 0.07 0.03 0.09 0.03 -0.01 0.04 0.02 0.12 0.04 23 8 -0.06 0.00 -0.07 -0.04 0.00 -0.04 -0.01 0.11 -0.06 13 14 15 A A A Frequencies -- 618.6061 630.2049 645.8368 Red. masses -- 4.7626 4.1914 5.7036 Frc consts -- 1.0738 0.9808 1.4017 IR Inten -- 3.9093 18.4302 4.1494 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.14 0.15 0.03 -0.01 -0.11 0.01 0.06 -0.12 2 6 0.07 0.03 0.14 0.08 -0.07 -0.07 0.01 -0.13 -0.06 3 6 -0.06 0.07 -0.19 -0.03 0.13 0.07 0.03 -0.03 0.09 4 6 0.09 -0.15 -0.15 0.15 0.03 -0.16 -0.04 0.09 0.00 5 1 -0.05 -0.05 0.10 -0.13 0.16 -0.29 -0.05 0.10 -0.19 6 1 -0.10 -0.17 0.27 -0.17 -0.08 0.10 -0.03 0.10 -0.04 7 1 0.03 -0.14 -0.21 0.05 -0.14 -0.18 0.01 0.07 0.07 8 1 -0.13 -0.11 -0.18 -0.23 0.07 0.26 0.08 0.06 0.09 9 6 0.17 0.12 -0.01 0.06 -0.01 0.08 0.00 0.04 0.07 10 6 -0.12 0.12 0.00 0.08 -0.01 -0.02 0.08 0.05 -0.02 11 1 0.02 0.08 -0.11 -0.13 0.13 0.14 0.21 -0.02 -0.02 12 1 -0.03 0.02 0.02 0.15 -0.07 -0.13 -0.16 -0.12 0.04 13 1 0.33 0.03 -0.21 -0.03 0.01 0.22 -0.18 0.14 0.26 14 1 -0.30 -0.01 0.17 0.12 -0.09 -0.26 0.20 0.09 -0.22 15 6 0.06 -0.01 -0.11 -0.10 -0.06 0.25 0.17 0.10 -0.09 16 8 -0.02 0.01 -0.04 -0.07 -0.02 -0.11 -0.03 0.18 -0.03 17 6 -0.15 0.01 0.23 -0.13 -0.01 0.04 -0.22 0.12 0.13 18 6 -0.03 0.00 -0.01 -0.10 0.10 0.05 -0.09 -0.22 0.09 19 6 0.01 0.00 0.05 0.02 0.07 0.08 0.08 -0.23 -0.04 20 1 0.27 -0.05 -0.03 -0.13 0.09 0.05 -0.13 -0.31 0.06 21 1 -0.18 -0.03 0.06 0.29 0.16 0.03 0.14 -0.27 -0.02 22 8 -0.02 -0.01 0.04 0.06 -0.06 -0.03 -0.13 -0.03 -0.02 23 8 0.04 -0.02 -0.06 -0.02 -0.06 -0.02 0.14 -0.02 0.01 16 17 18 A A A Frequencies -- 681.3374 699.9196 744.4862 Red. masses -- 5.1336 6.7375 4.9242 Frc consts -- 1.4041 1.9447 1.6081 IR Inten -- 3.5301 2.1752 10.2967 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.01 -0.01 -0.05 0.01 0.06 0.10 2 6 -0.03 0.09 0.01 0.04 -0.14 -0.01 0.05 0.24 -0.03 3 6 -0.07 -0.09 0.13 0.06 0.15 -0.12 0.08 -0.23 0.01 4 6 0.17 0.02 -0.14 -0.16 -0.02 0.12 -0.02 0.00 0.12 5 1 -0.07 0.18 -0.03 0.04 -0.16 -0.03 -0.01 -0.01 0.01 6 1 -0.12 -0.11 0.11 0.09 0.11 -0.07 -0.02 -0.03 0.07 7 1 0.03 -0.09 -0.22 -0.03 0.07 0.21 -0.15 0.13 -0.17 8 1 -0.20 0.05 0.37 0.17 -0.04 -0.32 0.28 -0.11 0.27 9 6 -0.11 0.00 -0.01 0.15 0.00 0.03 -0.08 -0.02 -0.04 10 6 -0.12 0.00 -0.05 0.16 0.01 0.06 -0.06 -0.02 -0.03 11 1 -0.12 -0.08 0.20 0.18 0.14 -0.19 0.13 -0.22 0.12 12 1 -0.01 0.09 -0.02 0.08 -0.14 0.02 0.13 0.23 0.03 13 1 0.04 -0.08 -0.17 0.01 0.11 0.12 0.02 -0.17 0.03 14 1 0.11 0.07 -0.41 -0.05 -0.10 0.29 0.05 0.14 0.04 15 6 0.13 0.17 -0.05 -0.19 0.21 0.12 -0.10 0.00 0.20 16 8 0.21 0.03 0.13 0.15 -0.02 -0.01 -0.01 0.01 -0.12 17 6 -0.02 -0.18 -0.03 -0.05 -0.20 0.11 -0.14 0.01 0.21 18 6 -0.09 -0.01 -0.03 -0.01 -0.06 -0.02 0.06 -0.03 -0.14 19 6 0.02 0.06 -0.03 -0.10 0.00 -0.04 0.07 0.01 -0.15 20 1 -0.20 0.15 0.04 0.23 -0.02 -0.02 0.24 0.18 -0.06 21 1 0.03 -0.03 0.02 0.05 -0.10 0.00 0.26 -0.20 -0.05 22 8 -0.05 0.11 0.00 -0.06 0.27 -0.09 0.02 0.00 -0.05 23 8 -0.05 -0.20 -0.01 -0.05 -0.20 -0.06 0.03 -0.01 -0.05 19 20 21 A A A Frequencies -- 801.9829 848.1041 903.1256 Red. masses -- 4.0994 1.5624 1.9190 Frc consts -- 1.5534 0.6621 0.9222 IR Inten -- 8.2675 53.9142 7.2014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.00 -0.03 -0.02 -0.02 0.06 0.05 -0.06 2 6 -0.10 0.02 -0.02 -0.02 -0.03 0.00 -0.01 0.00 -0.01 3 6 0.08 0.10 -0.06 0.01 0.03 -0.02 -0.03 0.14 -0.09 4 6 0.04 -0.01 0.11 -0.05 0.00 0.01 0.06 -0.02 0.15 5 1 0.15 -0.11 0.32 0.01 -0.06 0.02 -0.07 0.08 -0.24 6 1 0.18 0.03 -0.35 0.03 0.04 -0.05 -0.12 -0.16 0.02 7 1 -0.07 0.05 -0.12 0.02 0.02 0.09 -0.23 -0.11 -0.32 8 1 0.07 -0.04 0.13 0.00 0.02 -0.17 0.16 -0.17 0.57 9 6 -0.08 -0.10 -0.10 -0.06 -0.01 0.10 -0.03 -0.04 0.01 10 6 0.16 -0.09 0.01 0.00 -0.01 0.13 -0.06 -0.03 -0.01 11 1 -0.07 0.09 0.07 0.02 0.03 -0.11 -0.03 0.13 0.16 12 1 0.04 0.02 -0.01 0.05 -0.03 -0.06 -0.09 0.01 0.14 13 1 -0.33 0.04 0.19 0.25 0.06 -0.63 0.09 -0.10 -0.11 14 1 0.02 -0.04 0.39 0.31 0.00 -0.55 -0.13 -0.19 -0.16 15 6 0.18 -0.01 -0.09 0.03 -0.01 0.01 0.00 0.00 -0.01 16 8 -0.01 0.05 0.00 0.02 0.01 0.00 0.02 -0.01 0.01 17 6 -0.18 -0.02 0.05 -0.02 0.01 0.03 0.04 0.01 0.01 18 6 -0.02 0.12 -0.11 0.01 0.03 -0.08 -0.01 -0.02 -0.01 19 6 0.01 0.12 0.13 0.01 0.03 -0.02 -0.03 -0.06 0.00 20 1 0.08 0.06 -0.14 0.09 0.06 -0.06 0.16 -0.18 -0.08 21 1 -0.06 0.14 0.12 0.03 -0.01 0.00 -0.03 -0.13 0.03 22 8 0.01 -0.08 0.04 0.01 -0.03 0.01 0.00 0.00 0.00 23 8 -0.02 -0.10 -0.04 0.01 0.00 -0.01 0.01 0.03 0.01 22 23 24 A A A Frequencies -- 958.6263 971.0578 986.4497 Red. masses -- 1.8788 2.4262 2.2263 Frc consts -- 1.0173 1.3479 1.2764 IR Inten -- 6.3700 13.0999 0.5150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 0.01 0.02 0.00 0.05 -0.14 -0.01 0.03 2 6 -0.01 0.00 0.01 -0.06 -0.12 0.04 0.01 0.07 -0.03 3 6 -0.04 0.05 0.03 -0.05 0.03 0.05 0.01 0.06 -0.03 4 6 0.07 -0.01 -0.01 -0.02 0.01 -0.02 0.08 -0.01 0.00 5 1 0.14 -0.16 0.40 -0.02 0.10 0.04 0.11 -0.15 0.37 6 1 0.20 0.13 -0.35 -0.05 0.03 0.17 0.14 0.04 -0.30 7 1 0.06 0.01 0.03 0.06 -0.02 0.16 -0.02 0.06 -0.17 8 1 -0.09 0.02 0.09 -0.08 0.03 0.02 -0.02 0.00 0.04 9 6 0.11 0.00 -0.06 -0.02 0.02 0.05 -0.04 -0.02 0.12 10 6 -0.06 0.00 0.07 0.06 0.01 -0.10 0.04 -0.01 -0.09 11 1 -0.07 0.05 0.08 -0.24 0.04 0.20 0.10 0.05 -0.09 12 1 -0.02 0.00 0.10 -0.23 -0.10 0.17 0.16 0.06 -0.05 13 1 -0.12 -0.03 0.47 -0.03 0.19 -0.25 0.29 -0.10 -0.42 14 1 0.05 -0.15 -0.42 -0.25 -0.04 0.48 -0.20 -0.09 0.31 15 6 -0.02 -0.01 0.02 0.03 -0.02 0.07 -0.01 0.01 0.03 16 8 0.03 -0.02 0.01 0.08 0.02 0.02 -0.02 0.03 -0.01 17 6 0.03 0.01 0.03 0.01 0.02 0.04 0.00 0.00 -0.06 18 6 -0.02 0.00 -0.06 -0.04 0.08 -0.12 -0.01 -0.07 0.15 19 6 0.01 -0.05 -0.08 -0.03 -0.07 -0.16 0.04 -0.02 -0.10 20 1 -0.02 0.07 -0.02 -0.07 0.39 0.01 -0.08 -0.05 0.14 21 1 0.03 -0.21 -0.01 0.03 -0.19 -0.09 0.16 0.13 -0.16 22 8 0.01 0.00 0.00 0.03 -0.06 0.01 -0.01 0.00 -0.01 23 8 0.02 0.04 0.00 0.02 0.04 0.00 -0.01 -0.02 0.01 25 26 27 A A A Frequencies -- 1006.9717 1020.4939 1066.6430 Red. masses -- 2.0383 3.5325 2.0585 Frc consts -- 1.2177 2.1675 1.3799 IR Inten -- 2.8695 0.7002 0.1396 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.17 0.06 -0.01 0.01 -0.01 0.10 -0.09 2 6 -0.03 -0.07 -0.04 -0.01 0.25 0.05 -0.01 -0.04 0.07 3 6 -0.01 0.03 -0.07 -0.01 0.18 0.02 0.03 -0.07 -0.05 4 6 0.01 0.05 0.05 -0.07 -0.13 -0.14 0.01 -0.11 0.01 5 1 -0.01 0.13 0.13 -0.06 -0.07 -0.18 -0.01 -0.01 -0.10 6 1 -0.10 -0.16 0.27 -0.12 -0.12 0.19 0.03 0.15 -0.08 7 1 -0.19 0.17 -0.39 0.15 -0.20 0.29 -0.02 -0.07 -0.03 8 1 0.10 0.05 -0.14 -0.07 -0.10 -0.23 -0.03 -0.13 0.00 9 6 -0.01 0.00 -0.09 -0.10 -0.08 -0.09 0.03 0.02 -0.01 10 6 0.00 -0.01 0.07 0.14 -0.08 0.10 -0.04 0.03 0.02 11 1 -0.05 0.02 -0.21 -0.08 0.16 -0.08 0.12 -0.05 0.06 12 1 -0.11 -0.06 -0.16 -0.04 0.25 0.33 -0.04 -0.01 0.56 13 1 -0.29 0.21 0.11 -0.16 -0.08 0.08 0.01 0.00 0.07 14 1 0.15 0.01 -0.24 0.23 -0.01 0.01 0.06 0.10 -0.08 15 6 0.01 0.00 0.04 0.00 0.00 0.03 0.03 -0.01 0.06 16 8 0.00 0.04 0.00 0.02 0.03 0.00 -0.01 0.10 0.00 17 6 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.03 -0.02 -0.07 18 6 -0.02 0.00 0.09 -0.02 -0.04 0.08 0.04 0.03 0.08 19 6 0.02 0.00 -0.10 -0.01 -0.08 -0.09 -0.04 0.00 -0.05 20 1 0.02 0.12 0.11 -0.12 -0.07 0.07 0.27 0.38 0.18 21 1 0.21 0.29 -0.22 -0.12 -0.32 0.02 -0.31 0.33 -0.16 22 8 0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.05 0.00 23 8 0.00 -0.02 0.01 0.01 0.00 0.01 -0.02 -0.05 0.00 28 29 30 A A A Frequencies -- 1088.4558 1103.6516 1116.7477 Red. masses -- 1.6571 1.4431 1.3709 Frc consts -- 1.1567 1.0357 1.0073 IR Inten -- 6.0122 9.3119 13.7644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.07 0.03 0.00 -0.03 0.05 2 6 0.01 -0.03 0.01 0.03 -0.05 0.01 0.00 -0.03 -0.01 3 6 0.01 0.02 0.00 -0.02 0.00 -0.04 -0.01 0.06 0.02 4 6 0.00 0.01 0.00 0.03 -0.08 0.00 -0.01 0.05 -0.03 5 1 0.00 -0.05 -0.02 0.01 -0.11 -0.01 0.00 -0.11 0.01 6 1 0.02 0.09 0.08 0.07 0.37 0.19 0.04 0.25 0.23 7 1 0.04 -0.02 0.07 0.02 -0.06 0.02 0.21 -0.12 0.43 8 1 0.03 -0.01 0.08 -0.04 -0.09 0.03 -0.02 0.01 0.33 9 6 -0.02 -0.02 -0.04 -0.06 0.00 -0.03 -0.04 -0.02 -0.03 10 6 -0.02 0.01 -0.02 0.00 0.02 0.00 -0.05 0.00 -0.02 11 1 0.47 0.04 -0.11 -0.06 0.01 0.13 0.23 0.07 0.09 12 1 0.47 -0.03 -0.05 0.34 -0.03 0.37 0.12 -0.04 -0.20 13 1 -0.07 0.00 0.02 -0.27 0.31 -0.16 -0.08 0.00 0.00 14 1 -0.03 0.03 0.01 0.09 0.16 0.02 -0.13 -0.13 -0.06 15 6 -0.01 -0.03 0.05 -0.01 0.01 -0.03 0.01 0.00 0.00 16 8 0.08 0.01 0.02 -0.02 -0.06 0.00 -0.04 0.04 -0.01 17 6 -0.01 0.03 0.03 0.02 0.00 0.01 0.00 -0.02 -0.03 18 6 -0.07 -0.09 -0.04 -0.03 0.00 0.00 0.08 -0.02 0.00 19 6 -0.09 0.09 -0.05 0.06 0.00 0.02 0.01 0.00 -0.01 20 1 -0.34 -0.25 -0.09 -0.10 -0.16 -0.06 0.56 0.04 0.01 21 1 -0.42 0.26 -0.12 0.46 0.04 -0.01 0.04 -0.01 0.00 22 8 0.03 -0.04 0.01 -0.01 0.03 0.00 -0.01 0.00 0.00 23 8 0.03 0.04 0.01 0.00 0.02 0.00 -0.01 -0.03 0.00 31 32 33 A A A Frequencies -- 1139.7554 1150.4589 1156.6757 Red. masses -- 1.1619 1.0719 1.1999 Frc consts -- 0.8893 0.8359 0.9458 IR Inten -- 2.0423 2.3555 0.0792 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.02 -0.01 -0.02 0.01 0.04 0.00 2 6 -0.05 0.00 0.00 -0.01 -0.02 0.02 -0.02 0.04 -0.01 3 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.04 0.02 4 6 -0.03 -0.03 -0.02 -0.01 0.01 0.01 -0.03 -0.02 -0.02 5 1 0.00 0.12 0.05 0.01 0.14 0.06 0.01 0.21 0.10 6 1 -0.05 -0.11 -0.01 -0.06 -0.27 -0.13 -0.08 -0.33 -0.19 7 1 0.08 -0.02 0.19 -0.04 0.03 -0.08 0.02 0.01 0.08 8 1 -0.02 -0.05 0.06 0.02 0.01 -0.04 -0.04 -0.02 0.03 9 6 0.02 -0.02 0.01 -0.01 -0.01 -0.01 0.05 0.02 0.03 10 6 -0.02 -0.02 0.00 -0.02 0.01 -0.01 0.03 -0.01 0.01 11 1 0.51 0.03 -0.04 0.36 0.02 -0.13 -0.16 -0.05 0.12 12 1 -0.41 0.01 0.17 0.40 -0.02 0.10 0.12 0.04 0.07 13 1 0.09 -0.14 0.05 -0.12 0.14 -0.05 -0.27 0.47 -0.14 14 1 -0.14 -0.22 -0.07 -0.09 -0.09 -0.03 -0.23 -0.41 -0.10 15 6 0.00 0.00 -0.02 0.01 0.01 -0.01 -0.01 0.00 0.01 16 8 0.00 -0.02 0.00 -0.03 -0.01 -0.01 0.00 0.01 0.00 17 6 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 18 6 -0.01 0.01 -0.02 -0.01 0.00 0.02 0.04 -0.04 -0.01 19 6 0.03 0.03 0.01 0.01 0.02 0.02 0.01 0.03 -0.01 20 1 -0.25 0.05 0.00 -0.04 0.46 0.19 0.15 -0.28 -0.10 21 1 0.42 0.28 -0.11 0.07 -0.44 0.21 -0.10 0.17 -0.07 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1176.9829 1224.0482 1241.0859 Red. masses -- 1.1006 1.6501 1.5502 Frc consts -- 0.8983 1.4567 1.4069 IR Inten -- 2.4828 1.3329 16.6027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.02 -0.16 -0.03 -0.01 0.01 0.00 2 6 0.00 0.04 -0.01 0.03 0.02 0.03 0.05 -0.02 0.03 3 6 0.01 -0.03 -0.01 0.01 0.01 0.05 -0.01 0.00 -0.10 4 6 0.04 -0.02 0.02 0.02 0.13 0.01 -0.01 0.03 -0.01 5 1 -0.04 -0.24 -0.21 -0.03 -0.41 -0.21 0.05 0.11 0.16 6 1 0.10 0.44 0.21 0.03 -0.10 -0.06 -0.04 -0.15 -0.08 7 1 -0.04 -0.03 -0.13 -0.02 -0.07 -0.08 0.11 -0.12 0.28 8 1 0.03 -0.03 -0.04 0.13 0.12 0.01 0.01 -0.06 0.37 9 6 0.02 0.01 0.01 -0.03 0.01 -0.01 -0.02 -0.02 0.00 10 6 0.03 -0.02 0.01 -0.03 0.01 -0.02 -0.02 -0.02 0.00 11 1 0.08 -0.04 -0.09 -0.02 -0.02 -0.33 0.03 0.00 0.00 12 1 -0.26 0.03 -0.25 -0.08 0.04 0.67 -0.16 -0.02 -0.17 13 1 -0.16 0.27 -0.09 -0.12 0.14 -0.05 -0.15 0.19 -0.11 14 1 -0.22 -0.40 -0.11 -0.11 -0.10 -0.02 0.17 0.25 0.03 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.04 16 8 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.06 -0.01 17 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 18 6 0.00 -0.01 0.01 0.04 0.04 -0.02 0.04 0.04 0.02 19 6 0.00 0.01 0.02 0.03 -0.03 0.01 0.12 -0.06 0.01 20 1 -0.24 0.20 0.09 -0.03 -0.07 -0.06 -0.39 0.14 0.06 21 1 -0.16 -0.12 0.08 -0.04 0.19 -0.07 -0.49 0.09 -0.04 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.03 -0.01 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 1248.5006 1269.7377 1285.1197 Red. masses -- 2.0331 1.6673 1.6163 Frc consts -- 1.8672 1.5838 1.5727 IR Inten -- 40.9609 93.1394 78.1326 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.00 0.02 0.01 -0.01 0.00 -0.01 2 6 -0.02 -0.05 -0.04 0.05 -0.02 -0.05 0.04 -0.02 0.01 3 6 0.09 0.04 0.03 -0.02 0.03 0.10 -0.05 -0.02 0.01 4 6 -0.02 -0.03 0.00 0.00 -0.06 0.01 0.01 0.00 0.00 5 1 0.02 0.11 0.09 0.02 0.14 0.10 0.01 0.03 0.06 6 1 -0.01 0.05 0.11 0.02 0.09 0.05 0.00 -0.01 -0.03 7 1 -0.01 0.14 -0.05 -0.09 0.26 -0.27 -0.02 0.00 -0.04 8 1 -0.06 0.04 -0.22 -0.08 0.05 -0.40 0.01 -0.01 0.04 9 6 -0.05 0.01 -0.03 -0.05 -0.02 -0.01 0.03 -0.03 0.02 10 6 -0.06 0.04 -0.01 -0.01 0.00 -0.02 -0.03 -0.03 -0.02 11 1 -0.11 0.06 0.24 0.42 0.08 0.16 0.34 -0.01 -0.13 12 1 0.33 -0.04 0.05 -0.16 -0.01 0.06 -0.37 -0.01 0.05 13 1 0.10 -0.21 0.04 -0.03 -0.05 -0.03 -0.14 0.22 -0.07 14 1 -0.24 -0.26 -0.15 -0.06 -0.06 -0.01 0.15 0.25 0.08 15 6 -0.03 -0.03 -0.01 0.03 0.05 0.04 -0.04 -0.05 -0.01 16 8 -0.02 0.10 -0.02 0.00 -0.10 0.00 0.00 0.09 0.00 17 6 0.02 -0.06 0.05 -0.03 0.04 -0.03 0.04 -0.05 0.02 18 6 0.14 0.11 0.02 -0.03 0.06 -0.01 0.01 0.09 0.05 19 6 0.03 -0.08 0.00 0.07 -0.05 0.01 0.00 0.10 -0.07 20 1 -0.58 -0.23 -0.08 0.37 -0.12 -0.08 0.02 -0.49 -0.16 21 1 -0.13 -0.09 0.01 -0.42 0.04 -0.02 0.01 -0.46 0.17 22 8 -0.01 0.00 -0.01 -0.01 0.02 -0.01 0.01 -0.02 0.00 23 8 -0.02 -0.05 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 40 41 42 A A A Frequencies -- 1304.3269 1312.9086 1335.8669 Red. masses -- 2.9936 2.8277 2.0933 Frc consts -- 3.0006 2.8717 2.2010 IR Inten -- 117.1356 42.0669 1.9017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.09 0.00 0.01 -0.11 0.00 -0.09 -0.12 2 6 0.12 0.05 -0.12 -0.02 -0.01 0.15 -0.01 0.05 0.23 3 6 -0.06 0.02 -0.01 -0.11 0.09 0.14 0.05 -0.02 -0.05 4 6 0.01 0.02 -0.02 0.02 -0.07 0.04 -0.01 0.06 0.01 5 1 -0.03 -0.26 -0.13 0.08 0.27 0.22 -0.04 0.02 -0.11 6 1 0.04 -0.21 -0.22 -0.06 0.14 0.14 0.06 0.02 -0.10 7 1 0.01 0.13 -0.04 -0.16 -0.13 -0.26 -0.01 0.09 -0.08 8 1 -0.06 0.06 -0.12 0.03 -0.07 -0.09 -0.03 0.12 -0.22 9 6 0.00 -0.04 0.02 -0.03 0.00 -0.02 -0.01 -0.03 -0.03 10 6 0.00 -0.03 -0.01 0.00 -0.01 -0.02 -0.03 -0.02 0.00 11 1 0.29 0.08 0.37 -0.12 0.01 -0.52 0.18 0.07 0.67 12 1 -0.04 0.04 0.03 -0.02 -0.03 -0.26 0.05 0.00 -0.38 13 1 -0.13 0.19 -0.13 -0.07 0.01 0.04 -0.15 0.14 -0.02 14 1 0.14 0.18 0.05 0.04 0.13 0.11 -0.02 -0.01 0.00 15 6 -0.10 -0.10 -0.06 -0.06 -0.04 -0.01 -0.01 0.00 0.00 16 8 0.02 0.16 0.01 -0.04 0.08 -0.03 0.01 0.00 0.00 17 6 0.10 -0.09 0.05 0.07 -0.06 0.05 0.01 0.00 0.00 18 6 -0.09 -0.01 -0.09 0.08 -0.12 -0.12 -0.05 0.04 0.03 19 6 -0.03 -0.14 0.14 0.14 0.02 0.02 0.02 -0.04 -0.04 20 1 0.06 0.36 0.07 0.01 0.16 0.01 0.05 -0.09 -0.03 21 1 -0.03 0.33 -0.09 0.01 0.33 -0.12 0.28 0.13 -0.10 22 8 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 23 8 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1346.6361 1367.4571 1379.9077 Red. masses -- 2.1386 2.0428 3.4707 Frc consts -- 2.2850 2.2506 3.8937 IR Inten -- 12.4504 53.2345 23.6950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.01 0.01 0.07 0.09 -0.02 0.04 0.00 2 6 -0.03 0.04 0.04 -0.07 -0.03 0.02 0.25 -0.02 0.04 3 6 -0.02 -0.03 0.05 -0.09 0.06 0.04 0.21 0.10 0.08 4 6 0.01 -0.04 0.00 0.02 -0.01 -0.02 -0.03 -0.07 0.00 5 1 -0.03 -0.05 -0.10 -0.20 -0.37 -0.53 0.04 0.11 0.12 6 1 0.01 -0.05 -0.10 0.14 -0.16 -0.35 0.04 -0.13 -0.21 7 1 -0.02 -0.14 0.01 -0.04 0.05 -0.14 0.06 0.23 0.09 8 1 0.06 -0.09 0.11 -0.02 0.03 -0.18 -0.08 -0.03 -0.02 9 6 0.04 0.00 0.01 0.06 -0.04 0.02 -0.06 -0.03 -0.03 10 6 -0.01 -0.01 -0.01 -0.04 -0.02 -0.02 -0.15 -0.03 -0.07 11 1 0.19 -0.08 -0.64 0.10 0.08 0.22 -0.39 0.02 -0.26 12 1 0.31 0.01 -0.37 0.00 -0.03 -0.14 -0.37 -0.03 -0.15 13 1 -0.04 0.10 0.00 -0.04 0.07 0.01 -0.26 0.26 -0.14 14 1 0.02 0.03 0.03 0.13 0.25 0.08 -0.09 0.05 -0.06 15 6 0.00 0.00 -0.01 0.06 0.05 0.03 0.08 0.05 0.03 16 8 0.05 -0.02 0.03 -0.03 -0.04 -0.02 -0.03 -0.02 -0.01 17 6 -0.05 0.03 -0.03 -0.03 0.02 0.00 0.00 0.00 0.02 18 6 0.01 0.19 0.01 0.18 -0.06 -0.02 0.01 -0.06 -0.01 19 6 -0.08 -0.19 0.01 -0.03 0.04 -0.03 -0.20 0.02 0.01 20 1 0.09 -0.14 -0.11 -0.21 0.01 0.02 -0.05 0.10 0.05 21 1 0.22 0.15 -0.12 0.05 0.03 -0.02 0.22 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 1392.0986 1394.5966 1420.8039 Red. masses -- 2.3041 1.1494 8.0450 Frc consts -- 2.6308 1.3170 9.5685 IR Inten -- 14.3792 1.3154 154.4669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.09 0.01 -0.09 0.04 0.00 -0.05 -0.01 2 6 0.03 0.08 -0.08 -0.01 0.02 -0.01 -0.08 0.07 -0.06 3 6 -0.10 0.00 -0.01 -0.01 0.01 -0.01 -0.06 -0.06 -0.03 4 6 0.01 0.03 0.03 -0.01 -0.03 0.01 0.00 0.02 0.01 5 1 0.17 0.32 0.45 -0.32 0.57 -0.27 -0.03 0.20 0.06 6 1 -0.12 0.25 0.40 0.43 0.31 -0.29 0.03 0.19 0.13 7 1 -0.04 0.01 -0.09 0.05 0.25 0.04 -0.01 -0.11 0.02 8 1 -0.01 0.04 -0.03 -0.09 -0.02 0.15 0.05 -0.03 0.11 9 6 0.07 -0.03 0.04 0.01 0.00 0.00 0.07 0.01 0.03 10 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 11 1 0.17 0.03 0.24 -0.03 -0.01 -0.11 0.17 -0.05 -0.10 12 1 -0.01 0.08 0.16 0.02 0.02 0.09 0.19 0.06 0.02 13 1 -0.06 0.16 -0.04 0.00 0.01 0.00 0.05 0.04 0.03 14 1 0.14 0.18 0.06 0.02 0.02 0.01 0.08 0.03 0.04 15 6 0.02 0.01 -0.01 -0.02 -0.01 -0.01 0.36 0.24 0.16 16 8 0.03 -0.02 0.01 0.01 0.01 0.00 -0.28 -0.01 -0.13 17 6 -0.07 0.04 -0.02 0.00 0.00 0.00 0.36 -0.22 0.17 18 6 0.16 -0.02 -0.01 0.00 0.00 0.00 -0.14 0.07 -0.05 19 6 -0.16 -0.04 0.04 0.01 -0.01 0.01 -0.14 -0.08 -0.04 20 1 -0.20 0.09 0.04 -0.01 0.02 0.01 -0.11 -0.24 -0.13 21 1 0.19 0.07 -0.02 0.00 0.01 0.00 -0.13 0.24 -0.14 22 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 49 50 51 A A A Frequencies -- 1425.3506 1480.5769 1815.7558 Red. masses -- 4.2920 1.0865 8.2424 Frc consts -- 5.1375 1.4032 16.0109 IR Inten -- 2.6987 17.1840 0.2901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 0.02 -0.01 -0.04 0.00 0.01 0.01 2 6 0.24 -0.08 0.10 -0.02 0.00 0.02 0.01 -0.04 0.00 3 6 -0.23 -0.09 -0.06 -0.04 -0.01 -0.01 0.02 0.05 0.01 4 6 0.02 0.02 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 5 1 -0.05 0.06 -0.02 0.12 -0.28 -0.01 0.00 0.00 0.00 6 1 0.11 -0.14 -0.33 -0.11 -0.08 0.13 0.01 -0.01 -0.02 7 1 -0.05 -0.09 -0.06 0.13 0.84 0.06 0.00 -0.01 -0.01 8 1 0.02 -0.03 0.12 -0.24 0.02 0.28 0.00 0.01 -0.06 9 6 -0.21 0.11 -0.11 0.00 0.01 0.00 -0.06 0.56 -0.02 10 6 0.21 0.10 0.09 0.02 0.00 0.01 -0.05 -0.58 -0.03 11 1 0.20 -0.05 0.03 -0.01 -0.02 -0.11 0.21 0.03 0.13 12 1 -0.19 -0.07 -0.11 0.03 0.00 -0.01 0.19 0.00 0.10 13 1 0.16 -0.38 0.08 0.02 -0.01 0.01 0.28 0.15 0.14 14 1 -0.16 -0.41 -0.08 0.01 0.00 0.01 0.28 -0.12 0.14 15 6 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.10 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 19 6 -0.11 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 20 1 -0.14 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 21 1 0.17 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2095.1719 2172.7767 2711.0734 Red. masses -- 13.1920 13.0401 1.0744 Frc consts -- 34.1194 36.2711 4.6527 IR Inten -- 556.0941 104.8587 17.6801 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 0.01 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 0.03 5 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.01 0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.77 -0.14 -0.44 8 1 0.00 -0.01 -0.01 0.00 0.01 0.00 0.05 0.42 0.12 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 -0.31 0.47 -0.16 -0.26 0.52 -0.14 0.00 0.00 0.00 16 8 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 6 0.29 0.49 0.13 -0.25 -0.54 -0.11 0.00 0.00 0.00 18 6 -0.04 -0.04 -0.02 0.06 0.00 0.03 0.00 0.00 0.00 19 6 0.04 -0.04 0.03 0.06 0.00 0.03 0.00 0.00 0.00 20 1 -0.01 0.01 0.04 0.00 -0.02 -0.01 0.00 0.00 0.00 21 1 0.01 0.01 -0.04 0.00 0.02 -0.01 0.00 0.00 0.00 22 8 0.18 -0.34 0.09 0.16 -0.31 0.08 0.00 0.00 0.00 23 8 -0.17 -0.35 -0.08 0.15 0.32 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2992.2435 3002.0179 3049.2864 Red. masses -- 1.0815 1.0890 1.0751 Frc consts -- 5.7052 5.7823 5.8897 IR Inten -- 42.3086 12.7294 12.0797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 0.07 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.08 0.00 4 6 0.01 -0.06 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 5 1 0.24 0.09 -0.15 -0.42 -0.14 0.26 -0.01 0.00 0.00 6 1 0.35 -0.21 0.24 -0.46 0.30 -0.33 0.00 0.00 0.00 7 1 -0.31 0.00 0.16 -0.25 0.02 0.13 -0.04 0.00 0.02 8 1 0.20 0.71 0.10 0.14 0.46 0.06 0.04 0.11 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.11 0.01 0.01 -0.08 0.00 -0.06 0.96 -0.09 12 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.20 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 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 -- 3055.9219 3064.8662 3074.8456 Red. masses -- 1.0721 1.0727 1.0554 Frc consts -- 5.8990 5.9370 5.8790 IR Inten -- 18.1044 50.3251 3.4372 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 -0.02 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 3 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.62 0.17 -0.33 6 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.41 0.23 -0.25 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 0.05 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.20 0.02 0.00 0.07 -0.01 0.00 0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.09 0.00 -0.01 -0.42 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 8 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 6 0.00 0.02 -0.06 0.00 -0.01 0.04 0.00 0.00 0.00 19 6 0.00 0.02 0.03 0.00 0.02 0.06 0.00 0.00 0.00 20 1 0.02 -0.28 0.79 -0.01 0.17 -0.46 0.00 0.00 -0.01 21 1 -0.01 -0.19 -0.46 -0.02 -0.34 -0.79 0.00 -0.01 -0.03 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 -- 3079.5639 3221.6230 3239.7069 Red. masses -- 1.0694 1.0797 1.0898 Frc consts -- 5.9756 6.6023 6.7393 IR Inten -- 20.8751 40.9962 41.0300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.29 0.08 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.21 0.12 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 7 1 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 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 0.02 0.01 -0.05 -0.05 -0.03 10 6 0.00 0.00 0.00 -0.05 0.05 -0.02 -0.02 0.02 -0.01 11 1 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 12 1 0.01 0.89 -0.04 0.00 0.00 0.00 0.00 0.02 0.00 13 1 -0.01 -0.01 -0.01 -0.26 -0.22 -0.13 0.66 0.57 0.32 14 1 -0.01 0.01 0.00 0.69 -0.54 0.31 0.27 -0.21 0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.03 0.07 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 1398.309021999.855322673.08075 X 0.99995 -0.00560 -0.00836 Y 0.00562 0.99998 0.00284 Z 0.00834 -0.00288 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06194 0.04331 0.03240 Rotational constants (GHZ): 1.29066 0.90244 0.67515 1 imaginary frequencies ignored. Zero-point vibrational energy 491409.0 (Joules/Mol) 117.44958 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.00 207.96 233.29 308.59 482.54 (Kelvin) 504.06 537.76 619.00 704.19 717.76 816.27 890.04 906.72 929.21 980.29 1007.03 1071.15 1153.87 1220.23 1299.39 1379.25 1397.13 1419.28 1448.81 1468.26 1534.66 1566.04 1587.91 1606.75 1639.85 1655.25 1664.20 1693.41 1761.13 1785.64 1796.31 1826.87 1849.00 1876.63 1888.98 1922.01 1937.51 1967.46 1985.38 2002.92 2006.51 2044.22 2050.76 2130.22 2612.46 3014.48 3126.14 3900.63 4305.17 4319.23 4387.24 4396.78 4409.65 4424.01 4430.80 4635.19 4661.21 Zero-point correction= 0.187168 (Hartree/Particle) Thermal correction to Energy= 0.196092 Thermal correction to Enthalpy= 0.197036 Thermal correction to Gibbs Free Energy= 0.152673 Sum of electronic and zero-point Energies= 0.144875 Sum of electronic and thermal Energies= 0.153799 Sum of electronic and thermal Enthalpies= 0.154743 Sum of electronic and thermal Free Energies= 0.110380 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.049 36.551 93.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.392 Vibrational 121.272 30.590 21.540 Vibration 1 0.598 1.968 4.148 Vibration 2 0.616 1.909 2.743 Vibration 3 0.622 1.889 2.525 Vibration 4 0.644 1.819 2.005 Vibration 5 0.716 1.605 1.234 Vibration 6 0.727 1.575 1.165 Vibration 7 0.745 1.526 1.064 Vibration 8 0.791 1.404 0.858 Vibration 9 0.845 1.273 0.685 Vibration 10 0.854 1.253 0.661 Vibration 11 0.923 1.102 0.509 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.596309D-70 -70.224529 -161.697953 Total V=0 0.735374D+16 15.866509 36.533986 Vib (Bot) 0.652383D-84 -84.185498 -193.844272 Vib (Bot) 1 0.293787D+01 0.468033 1.077685 Vib (Bot) 2 0.140501D+01 0.147680 0.340047 Vib (Bot) 3 0.124599D+01 0.095515 0.219930 Vib (Bot) 4 0.924337D+00 -0.034170 -0.078678 Vib (Bot) 5 0.555257D+00 -0.255506 -0.588324 Vib (Bot) 6 0.526516D+00 -0.278588 -0.641473 Vib (Bot) 7 0.485840D+00 -0.313507 -0.721876 Vib (Bot) 8 0.404924D+00 -0.392626 -0.904056 Vib (Bot) 9 0.338932D+00 -0.469888 -1.081956 Vib (Bot) 10 0.329783D+00 -0.481771 -1.109319 Vib (Bot) 11 0.271990D+00 -0.565447 -1.301989 Vib (Bot) 12 0.236751D+00 -0.625708 -1.440745 Vib (V=0) 0.804525D+02 1.905539 4.387667 Vib (V=0) 1 0.348012D+01 0.541594 1.247066 Vib (V=0) 2 0.199133D+01 0.299143 0.688802 Vib (V=0) 3 0.184257D+01 0.265424 0.611161 Vib (V=0) 4 0.155090D+01 0.190585 0.438838 Vib (V=0) 5 0.124720D+01 0.095937 0.220903 Vib (V=0) 6 0.122610D+01 0.088525 0.203837 Vib (V=0) 7 0.119717D+01 0.078154 0.179957 Vib (V=0) 8 0.114340D+01 0.058198 0.134006 Vib (V=0) 9 0.110405D+01 0.042988 0.098984 Vib (V=0) 10 0.109896D+01 0.040983 0.094367 Vib (V=0) 11 0.106919D+01 0.029055 0.066902 Vib (V=0) 12 0.105322D+01 0.022519 0.051851 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.978708D+06 5.990653 13.793989 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051908448 0.005614301 0.028391387 2 6 0.000169966 0.000085557 0.000029880 3 6 0.000028099 -0.000033822 -0.000023754 4 6 0.121981194 -0.013134980 -0.066978974 5 1 0.000009701 0.000019018 0.000026161 6 1 -0.000015966 -0.000053180 -0.000030916 7 1 0.000037989 0.000032086 0.000011041 8 1 -0.070155918 0.007631470 0.038516966 9 6 0.000021244 -0.000120495 0.000074172 10 6 -0.000177274 0.000125922 -0.000021778 11 1 0.000046002 -0.000033954 -0.000036758 12 1 0.000027046 -0.000027912 0.000015283 13 1 -0.000004841 -0.000023920 0.000000178 14 1 0.000025082 -0.000008158 0.000001993 15 6 -0.000055231 0.000009224 0.000075489 16 8 0.000063317 0.000014993 -0.000177403 17 6 0.000033005 0.000078988 0.000021911 18 6 -0.000037681 0.000035256 0.000026451 19 6 -0.000107436 -0.000033307 0.000012984 20 1 -0.000052016 0.000010901 -0.000006613 21 1 -0.000000186 -0.000042114 0.000008522 22 8 0.000083285 -0.000063312 0.000020649 23 8 -0.000010931 -0.000082562 0.000043127 ------------------------------------------------------------------- Cartesian Forces: Max 0.121981194 RMS 0.020688885 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104280 RMS 0.000031718 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 --- -0.05475 0.00121 0.00433 0.00728 0.01086 Eigenvalues --- 0.01447 0.01497 0.02361 0.02505 0.02691 Eigenvalues --- 0.03128 0.03206 0.03902 0.04065 0.04183 Eigenvalues --- 0.04243 0.04292 0.04690 0.04782 0.04972 Eigenvalues --- 0.05304 0.05347 0.06385 0.07640 0.07805 Eigenvalues --- 0.08531 0.08641 0.08879 0.10142 0.10234 Eigenvalues --- 0.10534 0.10684 0.11193 0.14026 0.15830 Eigenvalues --- 0.17312 0.19534 0.22027 0.23980 0.26130 Eigenvalues --- 0.28579 0.30072 0.30695 0.31505 0.31683 Eigenvalues --- 0.32312 0.32620 0.33250 0.33695 0.34469 Eigenvalues --- 0.35889 0.35928 0.36573 0.37585 0.39059 Eigenvalues --- 0.39670 0.42200 0.42386 0.51020 0.58097 Eigenvalues --- 0.70836 1.18587 1.19503 Eigenvectors required to have negative eigenvalues: D11 D13 A20 D15 D39 1 0.43118 0.37124 -0.37013 0.35034 0.26792 D33 A23 D36 A22 D14 1 0.25825 -0.22529 0.22366 0.19261 -0.11762 Angle between quadratic step and forces= 74.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048713 RMS(Int)= 0.00395162 Iteration 2 RMS(Cart)= 0.00002030 RMS(Int)= 0.00393340 Iteration 3 RMS(Cart)= 0.00002098 RMS(Int)= 0.00391456 Iteration 4 RMS(Cart)= 0.00002083 RMS(Int)= 0.00389585 Iteration 5 RMS(Cart)= 0.00002061 RMS(Int)= 0.00387734 Iteration 6 RMS(Cart)= 0.00002051 RMS(Int)= 0.00385892 Iteration 7 RMS(Cart)= 0.00349219 RMS(Int)= 0.00086152 Iteration 8 RMS(Cart)= 0.00015029 RMS(Int)= 0.00068360 Iteration 9 RMS(Cart)= 0.00026642 RMS(Int)= 0.00035707 Iteration 10 RMS(Cart)= 0.00010993 RMS(Int)= 0.00024448 Iteration 11 RMS(Cart)= 0.00008105 RMS(Int)= 0.00016563 Iteration 12 RMS(Cart)= 0.00004690 RMS(Int)= 0.00012265 Iteration 13 RMS(Cart)= 0.00002692 RMS(Int)= 0.00009882 Iteration 14 RMS(Cart)= 0.00001696 RMS(Int)= 0.00008410 Iteration 15 RMS(Cart)= 0.00001057 RMS(Int)= 0.00007503 Iteration 16 RMS(Cart)= 0.00000679 RMS(Int)= 0.00006926 Iteration 17 RMS(Cart)= 0.00000384 RMS(Int)= 0.00006601 Iteration 18 RMS(Cart)= 0.00000201 RMS(Int)= 0.00006432 Iteration 19 RMS(Cart)= 0.00000013 RMS(Int)= 0.00006420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89680 -0.00007 0.00000 -0.00037 -0.00038 2.89642 R2 2.87131 -0.00004 0.00000 0.00001 0.00000 2.87131 R3 2.12083 0.00003 0.00000 0.00005 0.00005 2.12089 R4 2.12768 -0.00002 0.00000 0.00018 0.00018 2.12786 R5 2.83641 -0.00003 0.00000 -0.00054 -0.00053 2.83588 R6 2.11543 -0.00003 0.00000 -0.00004 -0.00004 2.11539 R7 2.89082 0.00008 0.00000 0.00046 0.00045 2.89127 R8 3.10105 0.00001 0.00000 0.00076 0.00075 3.10180 R9 2.82021 -0.00008 0.00000 -0.00032 -0.00031 2.81990 R10 2.12024 0.00004 0.00000 0.00015 0.00014 2.12038 R11 2.88889 -0.00001 0.00000 -0.00048 -0.00048 2.88840 R12 2.19673 0.00003 0.00000 0.00028 0.00029 2.19702 R13 2.12057 -0.00010 0.00000 -0.00056 -0.00055 2.12002 R14 2.53882 -0.00010 0.00000 -0.00023 -0.00022 2.53860 R15 2.06357 -0.00002 0.00000 0.00002 0.00002 2.06359 R16 2.06746 0.00002 0.00000 0.00010 0.00010 2.06755 R17 2.64113 -0.00004 0.00000 -0.00013 -0.00013 2.64100 R18 2.85689 -0.00006 0.00000 -0.00002 -0.00002 2.85687 R19 2.30551 -0.00009 0.00000 -0.00007 -0.00007 2.30544 R20 2.64239 -0.00004 0.00000 0.00001 0.00001 2.64240 R21 2.85741 -0.00006 0.00000 -0.00013 -0.00013 2.85728 R22 2.30539 0.00008 0.00000 0.00002 0.00002 2.30542 R23 2.92077 -0.00003 0.00000 -0.00013 -0.00013 2.92064 R24 2.11900 0.00000 0.00000 0.00015 0.00015 2.11915 R25 2.11794 -0.00003 0.00000 -0.00016 -0.00016 2.11778 A1 2.02325 0.00000 0.00000 0.00074 0.00071 2.02396 A2 1.88105 0.00000 0.00000 0.00045 0.00045 1.88150 A3 1.87852 0.00002 0.00000 -0.00069 -0.00067 1.87785 A4 1.89168 -0.00001 0.00000 0.00039 0.00039 1.89207 A5 1.92053 -0.00001 0.00000 -0.00065 -0.00063 1.91990 A6 1.86211 0.00001 0.00000 -0.00031 -0.00030 1.86181 A7 1.85232 0.00003 0.00000 0.00200 0.00197 1.85430 A8 1.91629 -0.00001 0.00000 -0.00038 -0.00036 1.91593 A9 1.91219 -0.00005 0.00000 -0.00218 -0.00217 1.91002 A10 1.96771 0.00001 0.00000 -0.00018 -0.00018 1.96753 A11 1.88463 0.00000 0.00000 0.00045 0.00045 1.88509 A12 1.92861 0.00003 0.00000 0.00027 0.00027 1.92888 A13 1.95097 -0.00003 0.00000 -0.00269 -0.00265 1.94832 A14 1.94051 0.00004 0.00000 0.00040 0.00040 1.94091 A15 1.84831 -0.00003 0.00000 0.00214 0.00208 1.85039 A16 1.92058 -0.00001 0.00000 0.00005 0.00005 1.92062 A17 1.89741 0.00002 0.00000 0.00066 0.00066 1.89807 A18 1.90380 0.00001 0.00000 -0.00043 -0.00042 1.90338 A19 1.76863 0.00002 0.00000 0.00072 0.00069 1.76932 A20 3.14152 -0.00007 0.00000 0.00008 0.00006 3.14158 A21 1.83230 -0.00001 0.00000 -0.00128 -0.00125 1.83105 A22 1.37302 0.00003 0.00000 -0.00078 -0.00073 1.37229 A23 1.47505 -0.00001 0.00000 0.00042 0.00040 1.47545 A24 1.96324 -0.00001 0.00000 0.00042 0.00040 1.96364 A25 2.10306 0.00002 0.00000 -0.00002 -0.00002 2.10304 A26 2.21595 -0.00001 0.00000 -0.00034 -0.00033 2.21561 A27 1.99892 0.00006 0.00000 0.00003 0.00002 1.99894 A28 2.08802 -0.00002 0.00000 0.00013 0.00013 2.08815 A29 2.19624 -0.00004 0.00000 -0.00015 -0.00015 2.19609 A30 1.93825 -0.00002 0.00000 -0.00008 -0.00008 1.93816 A31 2.02217 0.00004 0.00000 0.00022 0.00022 2.02239 A32 2.32254 -0.00002 0.00000 -0.00012 -0.00012 2.32241 A33 1.91243 0.00004 0.00000 0.00011 0.00011 1.91254 A34 1.93809 -0.00005 0.00000 -0.00029 -0.00029 1.93780 A35 2.02227 0.00004 0.00000 0.00008 0.00008 2.02235 A36 2.32252 0.00001 0.00000 0.00021 0.00021 2.32272 A37 1.97270 0.00000 0.00000 0.00073 0.00071 1.97341 A38 1.90861 -0.00003 0.00000 0.00040 0.00039 1.90900 A39 1.91982 0.00002 0.00000 0.00007 0.00007 1.91989 A40 1.81726 0.00003 0.00000 0.00019 0.00019 1.81745 A41 1.90042 -0.00002 0.00000 -0.00095 -0.00093 1.89949 A42 1.94342 -0.00001 0.00000 -0.00044 -0.00044 1.94298 A43 1.97846 -0.00001 0.00000 -0.00051 -0.00051 1.97796 A44 1.89418 0.00002 0.00000 -0.00022 -0.00022 1.89396 A45 1.92040 0.00000 0.00000 0.00045 0.00045 1.92085 A46 1.81791 -0.00001 0.00000 -0.00011 -0.00011 1.81780 A47 1.90169 0.00002 0.00000 0.00044 0.00044 1.90213 A48 1.94983 -0.00002 0.00000 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 15:19:38 2014.