Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5700. 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 v5.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 -0.83596 1.20234 -0.05743 O -1.1229 -0.0518 0.45693 C -0.52389 -1.07267 -0.26593 C 0.32353 -0.4632 -1.36339 C 0.12867 1.04607 -1.21749 H -0.02113 -0.83937 -2.31856 H -0.29038 1.5144 -2.09654 O -1.28574 2.1965 0.4156 O -0.68119 -2.21867 0.0095 Add virtual bond connecting atoms C18 and C3 Dist= 3.45D+00. Add virtual bond connecting atoms C19 and C2 Dist= 3.26D+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) 1.7248 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) 1.8239 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) 116.2214 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 112.8561 calculate D2E/DX2 analytically ! ! A11 A(9,2,19) 111.1571 calculate D2E/DX2 analytically ! ! A12 A(12,2,19) 99.7837 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) 119.0606 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 111.5082 calculate D2E/DX2 analytically ! ! A17 A(10,3,18) 99.0999 calculate D2E/DX2 analytically ! ! A18 A(11,3,18) 112.042 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) 78.6154 calculate D2E/DX2 analytically ! ! A38 A(3,18,19) 115.7499 calculate D2E/DX2 analytically ! ! A39 A(3,18,20) 126.8379 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) 91.1325 calculate D2E/DX2 analytically ! ! A44 A(2,19,18) 96.5014 calculate D2E/DX2 analytically ! ! A45 A(2,19,21) 136.5293 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) 77.6712 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) -158.5126 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) -43.9522 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) -70.1109 calculate D2E/DX2 analytically ! ! D21 D(19,2,9,13) 111.6087 calculate D2E/DX2 analytically ! ! D22 D(1,2,19,15) 35.537 calculate D2E/DX2 analytically ! ! D23 D(1,2,19,18) -69.5167 calculate D2E/DX2 analytically ! ! D24 D(1,2,19,21) 155.6627 calculate D2E/DX2 analytically ! ! D25 D(9,2,19,15) 160.6331 calculate D2E/DX2 analytically ! ! D26 D(9,2,19,18) 55.5794 calculate D2E/DX2 analytically ! ! D27 D(9,2,19,21) -79.2413 calculate D2E/DX2 analytically ! ! D28 D(12,2,19,15) -80.0674 calculate D2E/DX2 analytically ! ! D29 D(12,2,19,18) 174.8789 calculate D2E/DX2 analytically ! ! D30 D(12,2,19,21) 40.0583 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) -43.8837 calculate D2E/DX2 analytically ! ! D38 D(18,3,4,7) 136.1146 calculate D2E/DX2 analytically ! ! D39 D(18,3,4,8) 51.8818 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) 58.2027 calculate D2E/DX2 analytically ! ! D45 D(18,3,10,14) -123.9612 calculate D2E/DX2 analytically ! ! D46 D(4,3,18,17) -52.6894 calculate D2E/DX2 analytically ! ! D47 D(4,3,18,19) 48.4798 calculate D2E/DX2 analytically ! ! D48 D(4,3,18,20) -157.6784 calculate D2E/DX2 analytically ! ! D49 D(10,3,18,17) -165.5577 calculate D2E/DX2 analytically ! ! D50 D(10,3,18,19) -64.3884 calculate D2E/DX2 analytically ! ! D51 D(10,3,18,20) 89.4534 calculate D2E/DX2 analytically ! ! D52 D(11,3,18,17) 76.7038 calculate D2E/DX2 analytically ! ! D53 D(11,3,18,19) 177.8731 calculate D2E/DX2 analytically ! ! D54 D(11,3,18,20) -28.2851 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) -94.488 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) 83.4738 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) 112.7808 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) -65.9105 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) 7.7283 calculate D2E/DX2 analytically ! ! D76 D(3,18,19,15) -85.1794 calculate D2E/DX2 analytically ! ! D77 D(3,18,19,21) 155.563 calculate D2E/DX2 analytically ! ! D78 D(17,18,19,2) 92.0697 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) -149.7789 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 -0.835961 1.202343 -0.057427 16 8 0 -1.122898 -0.051799 0.456930 17 6 0 -0.523892 -1.072670 -0.265935 18 6 0 0.323532 -0.463199 -1.363393 19 6 0 0.128675 1.046071 -1.217488 20 1 0 -0.021127 -0.839367 -2.318563 21 1 0 -0.290377 1.514396 -2.096538 22 8 0 -1.285741 2.196496 0.415599 23 8 0 -0.681193 -2.218666 0.009495 --------------------------------------------------------------------- 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 2.598230 2.319308 3.432648 3.479773 3.480093 16 O 2.728580 3.006388 3.050500 2.979159 3.739741 17 C 3.033054 3.118607 2.128353 2.691736 4.113918 18 C 3.070699 2.430921 1.823858 3.033198 4.076813 19 C 2.781208 1.724843 2.843641 3.514184 3.651200 20 H 4.152201 3.388695 2.620567 4.023062 5.148026 21 H 3.816262 2.616871 3.771160 4.587503 4.614737 22 O 3.128453 2.959551 4.516282 4.291907 3.753434 23 O 3.814096 4.147100 2.514848 2.998478 4.841570 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 2.132153 4.322492 3.129288 3.685263 4.109561 16 O 2.183003 3.575326 2.262589 4.161921 4.173753 17 C 2.949820 2.975694 2.149650 3.813241 3.434156 18 C 3.353187 3.461400 3.029186 2.798550 2.541496 19 C 2.904301 4.291818 3.542841 2.668856 3.125108 20 H 4.396369 4.290051 3.963187 3.566352 3.206959 21 H 3.870996 5.327603 4.582172 3.385078 3.909355 22 O 2.430946 5.217263 3.923547 4.439852 5.074245 23 O 3.739115 2.855448 2.316274 4.645406 3.983083 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 4.299108 2.575931 4.497914 5.161128 0.000000 16 O 3.671146 3.593963 5.139601 5.160613 1.385558 17 C 2.500974 3.992081 4.857824 4.281096 2.305764 18 C 2.445292 3.316508 3.749524 3.382491 2.413297 19 C 3.746955 2.185790 3.426172 4.106836 1.516801 20 H 2.918307 4.181537 4.400441 3.835658 3.153613 21 H 4.583904 2.779623 3.941303 4.790772 2.133779 22 O 5.422579 2.789514 5.103128 6.140772 1.189283 23 O 2.382881 5.082993 5.708120 4.646352 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 2.786905 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 -0.321707 -0.853010 1.435978 2 6 0 -0.420071 -1.486571 0.025986 3 6 0 -1.414237 0.835499 -0.064976 4 6 0 -1.084222 0.552259 1.572796 5 1 0 -0.706036 -1.591736 2.132242 6 1 0 0.707304 -0.694567 1.716259 7 1 0 -1.602040 1.506639 1.665745 8 1 0 -0.149483 1.143237 1.667303 9 6 0 -1.860969 -1.465690 -0.415215 10 6 0 -2.376223 -0.251573 -0.461764 11 1 0 -1.856095 1.817031 -0.177866 12 1 0 -0.012569 -2.486376 0.082242 13 1 0 -2.394175 -2.367708 -0.633612 14 1 0 -3.392013 -0.028055 -0.717708 15 6 0 1.708806 -0.585799 -0.162900 16 8 0 1.610341 0.712041 0.312166 17 6 0 0.611473 1.435878 -0.321743 18 6 0 -0.106396 0.527651 -1.298361 19 6 0 0.611211 -0.817370 -1.183853 20 1 0 -0.034932 0.957155 -2.289856 21 1 0 1.051266 -1.152485 -2.112136 22 8 0 2.528144 -1.346103 0.243323 23 8 0 0.399363 2.577713 -0.066528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2458370 1.0302157 0.7800588 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 484.5458332700 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) = 0.127685437356 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0027 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=9.56D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.85D-03 Max=1.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.12D-04 Max=4.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=6.77D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.28D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.78D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.39D-07 Max=6.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 52 RMS=1.16D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.11D-08 Max=1.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=2.36D-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 -- -1.59901 -1.48724 -1.43476 -1.39889 -1.22362 Alpha occ. eigenvalues -- -1.17995 -1.16202 -0.97780 -0.89227 -0.87444 Alpha occ. eigenvalues -- -0.83967 -0.79931 -0.69380 -0.67578 -0.66843 Alpha occ. eigenvalues -- -0.65723 -0.64716 -0.59290 -0.57738 -0.56108 Alpha occ. eigenvalues -- -0.54730 -0.54086 -0.53521 -0.52917 -0.49591 Alpha occ. eigenvalues -- -0.48689 -0.46257 -0.45713 -0.44636 -0.43372 Alpha occ. eigenvalues -- -0.42671 -0.40549 -0.38895 -0.37441 Alpha virt. eigenvalues -- 0.01271 0.02589 0.03236 0.04634 0.05493 Alpha virt. eigenvalues -- 0.05842 0.07006 0.09325 0.09760 0.10388 Alpha virt. eigenvalues -- 0.11458 0.12605 0.13237 0.13781 0.14188 Alpha virt. eigenvalues -- 0.14371 0.14657 0.14916 0.15553 0.16177 Alpha virt. eigenvalues -- 0.16386 0.16919 0.17837 0.18724 0.20074 Alpha virt. eigenvalues -- 0.20190 0.22149 0.22807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.081039 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.061092 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136207 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206379 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.898131 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889038 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 0.783084 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.945282 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165277 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.146402 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.875798 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892669 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 0.856641 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862220 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.682142 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.286745 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.675734 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.186252 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 4.159762 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.843748 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.827822 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.256633 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.281904 Mulliken charges: 1 1 C -0.081039 2 C -0.061092 3 C -0.136207 4 C -0.206379 5 H 0.101869 6 H 0.110962 7 H 0.216916 8 H 0.054718 9 C -0.165277 10 C -0.146402 11 H 0.124202 12 H 0.107331 13 H 0.143359 14 H 0.137780 15 C 0.317858 16 O -0.286745 17 C 0.324266 18 C -0.186252 19 C -0.159762 20 H 0.156252 21 H 0.172178 22 O -0.256633 23 O -0.281904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.131791 2 C 0.046239 3 C -0.012005 4 C 0.065255 9 C -0.021918 10 C -0.008622 15 C 0.317858 16 O -0.286745 17 C 0.324266 18 C -0.030000 19 C 0.012417 22 O -0.256633 23 O -0.281904 APT charges: 1 1 C -0.081039 2 C -0.061092 3 C -0.136207 4 C -0.206379 5 H 0.101869 6 H 0.110962 7 H 0.216916 8 H 0.054718 9 C -0.165277 10 C -0.146402 11 H 0.124202 12 H 0.107331 13 H 0.143359 14 H 0.137780 15 C 0.317858 16 O -0.286745 17 C 0.324266 18 C -0.186252 19 C -0.159762 20 H 0.156252 21 H 0.172178 22 O -0.256633 23 O -0.281904 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.131791 2 C 0.046239 3 C -0.012005 4 C 0.065255 9 C -0.021918 10 C -0.008622 15 C 0.317858 16 O -0.286745 17 C 0.324266 18 C -0.030000 19 C 0.012417 22 O -0.256633 23 O -0.281904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0028 Y= -1.2953 Z= -1.6961 Tot= 3.6840 N-N= 4.845458332700D+02 E-N=-8.704302150424D+02 KE=-4.745925344728D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.546 -18.967 88.569 2.367 2.048 55.176 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 0.053027444 -0.046467570 -0.010501315 2 6 0.007278162 0.010044157 -0.038278716 3 6 0.060649530 0.058934970 -0.037527803 4 6 -0.090664019 0.042415662 -0.127159642 5 1 0.020401499 0.008108050 0.012299126 6 1 -0.021932687 0.002383862 0.017799625 7 1 0.062394966 -0.004396159 0.049517581 8 1 -0.023041236 -0.001967257 0.024517999 9 6 -0.031274430 0.024993962 0.009949619 10 6 -0.021656092 -0.031738042 0.014172059 11 1 -0.010530209 -0.016572333 -0.010392925 12 1 0.004690410 0.027089966 0.003465643 13 1 0.009071896 0.014605574 -0.005161951 14 1 0.011617570 -0.012173754 -0.006886817 15 6 0.010252394 -0.051107293 -0.059833403 16 8 -0.038979383 -0.006990971 0.034767196 17 6 -0.027836690 0.075211377 -0.055221646 18 6 -0.004453163 -0.022954990 0.067275792 19 6 0.058892771 -0.052947095 0.078754467 20 1 0.021473740 -0.013046065 -0.016320395 21 1 0.020060233 0.020491749 -0.013149666 22 8 -0.036765581 0.052180257 0.037556190 23 8 -0.032677124 -0.076098056 0.030358982 ------------------------------------------------------------------- Cartesian Forces: Max 0.127159642 RMS 0.039368159 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084695706 RMS 0.020365582 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 --- -0.01535 0.00645 0.00802 0.01039 0.01106 Eigenvalues --- 0.01280 0.01370 0.01547 0.01685 0.02085 Eigenvalues --- 0.02213 0.02291 0.02978 0.03157 0.03642 Eigenvalues --- 0.03896 0.04158 0.04229 0.04565 0.04674 Eigenvalues --- 0.04995 0.05879 0.06003 0.06187 0.06470 Eigenvalues --- 0.07228 0.08270 0.08885 0.09119 0.10462 Eigenvalues --- 0.10650 0.12480 0.12992 0.13546 0.14311 Eigenvalues --- 0.16310 0.17909 0.19606 0.20643 0.21595 Eigenvalues --- 0.23258 0.29553 0.31176 0.31813 0.32491 Eigenvalues --- 0.36072 0.37245 0.37466 0.37526 0.38621 Eigenvalues --- 0.39435 0.39822 0.40360 0.41651 0.41777 Eigenvalues --- 0.42767 0.44253 0.44594 0.57450 0.64392 Eigenvalues --- 0.77592 1.34748 1.35964 Eigenvectors required to have negative eigenvalues: R11 R8 A37 A17 D21 1 -0.73807 0.19404 0.14965 0.14351 0.12341 D20 D32 D78 A13 D33 1 0.12060 0.11216 0.11198 -0.11001 0.10329 RFO step: Lambda0=4.032631926D-02 Lambda=-1.70204508D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.03089429 RMS(Int)= 0.00143452 Iteration 2 RMS(Cart)= 0.00137489 RMS(Int)= 0.00031208 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00031207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92703 -0.01001 0.00000 -0.00883 -0.00885 2.91818 R2 3.03237 -0.03579 0.00000 -0.02867 -0.02836 3.00400 R3 2.05121 0.02429 0.00000 0.01300 0.01300 2.06421 R4 2.03751 0.02711 0.00000 0.01548 0.01548 2.05299 R5 2.84796 -0.02472 0.00000 -0.01430 -0.01449 2.83347 R6 2.04303 0.02710 0.00000 0.01614 0.01614 2.05918 R7 3.25948 -0.02478 0.00000 -0.03729 -0.03719 3.22230 R8 3.20220 -0.01755 0.00000 -0.11430 -0.11415 3.08805 R9 2.84376 -0.02214 0.00000 -0.01941 -0.01913 2.82463 R10 2.04526 0.01703 0.00000 0.00557 0.00557 2.05084 R11 3.44659 -0.02146 0.00000 0.17016 0.16986 3.61645 R12 2.05938 0.01713 0.00000 0.01269 0.01269 2.07207 R13 2.09745 0.02762 0.00000 0.01930 0.01930 2.11674 R14 2.49396 0.02290 0.00000 0.00995 0.01006 2.50402 R15 2.02266 0.01719 0.00000 0.00935 0.00935 2.03201 R16 2.02412 0.01779 0.00000 0.01010 0.01010 2.03422 R17 2.61832 0.00330 0.00000 0.00099 0.00089 2.61922 R18 2.86634 0.02523 0.00000 0.01020 0.01030 2.87664 R19 2.24742 0.07246 0.00000 0.01487 0.01487 2.26229 R20 2.62088 0.00835 0.00000 0.00971 0.00953 2.63041 R21 2.86217 0.04647 0.00000 -0.01555 -0.01557 2.84659 R22 2.24704 0.08470 0.00000 0.01626 0.01626 2.26330 R23 2.88897 0.01768 0.00000 -0.00586 -0.00608 2.88288 R24 2.04636 0.01209 0.00000 0.00348 0.00348 2.04984 R25 2.04201 0.01180 0.00000 0.00701 0.00701 2.04902 A1 1.98848 -0.00675 0.00000 -0.00946 -0.00970 1.97878 A2 1.85777 0.00114 0.00000 0.00426 0.00445 1.86223 A3 1.93623 0.00933 0.00000 0.00398 0.00392 1.94014 A4 1.95310 0.00524 0.00000 0.00501 0.00483 1.95794 A5 1.87827 -0.00740 0.00000 -0.00230 -0.00197 1.87630 A6 1.84542 -0.00075 0.00000 -0.00072 -0.00077 1.84465 A7 1.89816 0.00165 0.00000 0.01050 0.00980 1.90796 A8 1.88280 0.00306 0.00000 -0.00016 0.00005 1.88285 A9 2.02845 0.00043 0.00000 -0.00104 -0.00058 2.02786 A10 1.96971 -0.00576 0.00000 -0.00564 -0.00538 1.96433 A11 1.94006 -0.00829 0.00000 -0.00670 -0.00652 1.93353 A12 1.74155 0.00926 0.00000 0.00178 0.00144 1.74299 A13 1.83236 -0.00508 0.00000 0.03892 0.03775 1.87011 A14 1.90912 0.01445 0.00000 0.03701 0.03616 1.94528 A15 2.07800 -0.00786 0.00000 -0.03148 -0.03108 2.04692 A16 1.94618 -0.00485 0.00000 0.01270 0.01096 1.95714 A17 1.72962 0.00798 0.00000 -0.03815 -0.03767 1.69195 A18 1.95550 -0.00608 0.00000 -0.01913 -0.01885 1.93665 A19 1.72796 0.02178 0.00000 0.04055 0.04061 1.76857 A20 1.64422 0.00612 0.00000 0.00864 0.00808 1.65231 A21 1.41366 0.04285 0.00000 0.08621 0.08614 1.49980 A22 1.72876 0.01369 0.00000 0.01315 0.01294 1.74171 A23 1.49733 0.01564 0.00000 0.01565 0.01515 1.51248 A24 1.97833 0.00055 0.00000 0.00535 0.00475 1.98308 A25 2.12274 -0.00546 0.00000 -0.00468 -0.00438 2.11836 A26 2.18168 0.00482 0.00000 -0.00070 -0.00040 2.18128 A27 1.98852 -0.00121 0.00000 0.00644 0.00627 1.99479 A28 2.11589 -0.00254 0.00000 -0.00358 -0.00349 2.11240 A29 2.17810 0.00376 0.00000 -0.00289 -0.00281 2.17528 A30 1.89902 0.02003 0.00000 0.01045 0.01059 1.90961 A31 2.13019 -0.02668 0.00000 -0.01665 -0.01673 2.11346 A32 2.25343 0.00701 0.00000 0.00622 0.00615 2.25958 A33 1.96420 -0.02037 0.00000 -0.01685 -0.01701 1.94719 A34 1.89981 0.02067 0.00000 0.00943 0.00936 1.90917 A35 2.13122 -0.03571 0.00000 -0.02550 -0.02549 2.10572 A36 2.25193 0.01509 0.00000 0.01630 0.01630 2.26823 A37 1.37210 0.06602 0.00000 0.00398 0.00430 1.37639 A38 2.02022 -0.01853 0.00000 -0.03536 -0.03575 1.98446 A39 2.21374 -0.01712 0.00000 -0.00961 -0.00938 2.20436 A40 1.83050 -0.01870 0.00000 0.00647 0.00648 1.83698 A41 1.89786 -0.02530 0.00000 -0.00094 -0.00137 1.89650 A42 1.96769 0.02321 0.00000 0.03628 0.03617 2.00386 A43 1.59056 0.04602 0.00000 0.03148 0.03162 1.62218 A44 1.68427 0.01784 0.00000 0.02353 0.02355 1.70782 A45 2.38289 -0.03971 0.00000 -0.04331 -0.04333 2.33955 A46 1.82944 -0.00151 0.00000 -0.00975 -0.01013 1.81931 A47 1.90804 -0.02116 0.00000 -0.00405 -0.00377 1.90427 A48 1.98194 0.00874 0.00000 0.00772 0.00780 1.98974 A49 3.14162 0.06463 0.00000 0.12677 0.12675 3.26838 A50 3.14162 -0.03375 0.00000 -0.04728 -0.04754 3.09409 D1 -0.84889 -0.00755 0.00000 -0.00094 -0.00055 -0.84945 D2 -2.99077 -0.00342 0.00000 -0.00030 0.00004 -2.99072 D3 1.35562 -0.01709 0.00000 -0.00184 -0.00146 1.35416 D4 1.31211 -0.00445 0.00000 0.00239 0.00250 1.31461 D5 -0.82977 -0.00031 0.00000 0.00302 0.00310 -0.82667 D6 -2.76657 -0.01398 0.00000 0.00149 0.00160 -2.76497 D7 -2.97162 -0.00004 0.00000 0.00590 0.00606 -2.96556 D8 1.16969 0.00410 0.00000 0.00653 0.00666 1.17635 D9 -0.76711 -0.00957 0.00000 0.00500 0.00516 -0.76195 D10 -0.18533 0.00827 0.00000 0.03035 0.03059 -0.15474 D11 -1.92834 -0.00895 0.00000 0.01132 0.01122 -1.91711 D12 -2.29390 0.00775 0.00000 0.02787 0.02822 -2.26568 D13 2.24628 -0.00947 0.00000 0.00885 0.00885 2.25513 D14 1.96918 0.01023 0.00000 0.02739 0.02769 1.99687 D15 0.22617 -0.00699 0.00000 0.00836 0.00832 0.23449 D16 1.03096 -0.00314 0.00000 -0.02805 -0.02809 1.00287 D17 -2.08062 -0.00008 0.00000 -0.02727 -0.02716 -2.10777 D18 3.11952 -0.00181 0.00000 -0.02468 -0.02480 3.09473 D19 0.00794 0.00125 0.00000 -0.02390 -0.02386 -0.01592 D20 -1.22367 0.00125 0.00000 -0.02978 -0.02999 -1.25366 D21 1.94794 0.00431 0.00000 -0.02901 -0.02906 1.91888 D22 0.62024 0.01333 0.00000 -0.01462 -0.01399 0.60625 D23 -1.21329 0.00827 0.00000 -0.00987 -0.00983 -1.22313 D24 2.71683 0.01120 0.00000 -0.00978 -0.00954 2.70728 D25 2.80358 0.00873 0.00000 -0.00680 -0.00662 2.79696 D26 0.97004 0.00367 0.00000 -0.00205 -0.00246 0.96758 D27 -1.38302 0.00660 0.00000 -0.00196 -0.00217 -1.38519 D28 -1.39744 0.00367 0.00000 -0.01510 -0.01471 -1.41215 D29 3.05221 -0.00139 0.00000 -0.01036 -0.01055 3.04166 D30 0.69915 0.00154 0.00000 -0.01027 -0.01026 0.68889 D31 1.14762 -0.00880 0.00000 -0.04592 -0.04673 1.10089 D32 -1.99401 0.02495 0.00000 0.00135 0.00081 -1.99320 D33 2.81904 0.00373 0.00000 -0.02760 -0.02822 2.79082 D34 -3.04516 -0.00998 0.00000 0.00961 0.01003 -3.03513 D35 0.09640 0.02377 0.00000 0.05689 0.05757 0.15397 D36 -1.37374 0.00255 0.00000 0.02793 0.02854 -1.34520 D37 -0.76591 -0.01143 0.00000 -0.01004 -0.01020 -0.77611 D38 2.37565 0.02232 0.00000 0.03724 0.03734 2.41299 D39 0.90551 0.00110 0.00000 0.00828 0.00831 0.91382 D40 -1.13988 0.01046 0.00000 0.04132 0.04186 -1.09801 D41 1.96395 0.01092 0.00000 0.04046 0.04095 2.00490 D42 3.07777 -0.00126 0.00000 -0.03242 -0.03241 3.04536 D43 -0.10159 -0.00079 0.00000 -0.03328 -0.03332 -0.13491 D44 1.01583 0.00336 0.00000 0.00480 0.00471 1.02054 D45 -2.16353 0.00382 0.00000 0.00394 0.00380 -2.15973 D46 -0.91960 -0.00812 0.00000 -0.02019 -0.02020 -0.93980 D47 0.84613 0.00289 0.00000 -0.00728 -0.00728 0.83885 D48 -2.75201 -0.02428 0.00000 -0.02197 -0.02163 -2.77364 D49 -2.88953 -0.00410 0.00000 -0.02903 -0.02931 -2.91884 D50 -1.12379 0.00691 0.00000 -0.01612 -0.01640 -1.14019 D51 1.56126 -0.02026 0.00000 -0.03080 -0.03075 1.53051 D52 1.33873 -0.00045 0.00000 -0.01541 -0.01546 1.32327 D53 3.10447 0.01056 0.00000 -0.00250 -0.00255 3.10192 D54 -0.49367 -0.01661 0.00000 -0.01719 -0.01690 -0.51057 D55 -0.00052 0.00743 0.00000 -0.00899 -0.00881 -0.00933 D56 -3.10278 0.00712 0.00000 -0.00809 -0.00785 -3.11064 D57 3.10988 0.00404 0.00000 -0.00988 -0.00986 3.10002 D58 0.00761 0.00373 0.00000 -0.00898 -0.00891 -0.00129 D59 -0.06047 0.00217 0.00000 -0.00551 -0.00561 -0.06608 D60 3.11369 -0.00895 0.00000 -0.00620 -0.00617 3.10752 D61 -1.64913 -0.03254 0.00000 -0.01070 -0.01043 -1.65955 D62 0.04435 -0.00176 0.00000 0.02164 0.02167 0.06602 D63 2.17476 -0.00353 0.00000 0.02299 0.02309 2.19785 D64 1.45689 -0.02119 0.00000 -0.01050 -0.01035 1.44654 D65 -3.13281 0.00959 0.00000 0.02184 0.02174 -3.11107 D66 -1.00241 0.00782 0.00000 0.02319 0.02316 -0.97924 D67 0.05060 -0.00108 0.00000 -0.01313 -0.01314 0.03746 D68 -3.11194 0.00147 0.00000 -0.00215 -0.00232 -3.11426 D69 1.96840 -0.00488 0.00000 -0.01126 -0.01136 1.95704 D70 -0.01942 -0.00083 0.00000 0.02537 0.02562 0.00620 D71 -2.12831 -0.00476 0.00000 -0.02031 -0.02008 -2.14839 D72 -1.15035 -0.00686 0.00000 -0.02256 -0.02284 -1.17319 D73 -3.13817 -0.00281 0.00000 0.01406 0.01414 -3.12403 D74 1.03612 -0.00674 0.00000 -0.03162 -0.03156 1.00456 D75 0.13488 -0.00763 0.00000 0.01078 0.01080 0.14568 D76 -1.48666 -0.06023 0.00000 -0.02716 -0.02705 -1.51371 D77 2.71509 -0.03820 0.00000 -0.02012 -0.02011 2.69498 D78 1.60692 0.05446 0.00000 0.01050 0.01041 1.61734 D79 -0.01463 0.00186 0.00000 -0.02744 -0.02744 -0.04206 D80 -2.09606 0.02388 0.00000 -0.02040 -0.02049 -2.11655 D81 -2.61413 0.02462 0.00000 0.03244 0.03283 -2.58131 D82 2.04751 -0.02798 0.00000 -0.00550 -0.00502 2.04248 D83 -0.03393 -0.00595 0.00000 0.00153 0.00192 -0.03201 Item Value Threshold Converged? Maximum Force 0.084696 0.000450 NO RMS Force 0.020366 0.000300 NO Maximum Displacement 0.193913 0.001800 NO RMS Displacement 0.031154 0.001200 NO Predicted change in Energy=-3.682088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368942 0.750249 1.255791 2 6 0 1.483566 1.313295 -0.177562 3 6 0 1.641140 -1.221786 -0.245934 4 6 0 1.605233 -0.819614 1.337522 5 1 0 2.080722 1.306934 1.869516 6 1 0 0.390579 0.956000 1.680912 7 1 0 1.819115 -1.877534 1.530800 8 1 0 0.536576 -1.060654 1.571119 9 6 0 2.741043 0.800203 -0.812948 10 6 0 2.814912 -0.522238 -0.851834 11 1 0 1.691564 -2.297388 -0.381282 12 1 0 1.461945 2.400806 -0.112521 13 1 0 3.504069 1.470849 -1.165484 14 1 0 3.650130 -1.077086 -1.243408 15 6 0 -0.853274 1.190292 -0.052857 16 8 0 -1.162553 -0.067677 0.440032 17 6 0 -0.548040 -1.072901 -0.301203 18 6 0 0.303516 -0.451369 -1.377144 19 6 0 0.141465 1.054838 -1.197148 20 1 0 -0.020648 -0.832280 -2.339672 21 1 0 -0.250806 1.563760 -2.070539 22 8 0 -1.319846 2.178046 0.436862 23 8 0 -0.727758 -2.226188 -0.032719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544235 0.000000 3 C 2.493631 2.540894 0.000000 4 C 1.589649 2.619081 1.634125 0.000000 5 H 1.092331 2.132408 3.326077 2.243059 0.000000 6 H 1.086395 2.185453 3.165342 2.178556 1.736464 7 H 2.680211 3.634898 1.902226 1.096493 3.213099 8 H 2.017830 3.096822 2.132535 1.120132 2.842341 9 C 2.482909 1.499409 2.370597 2.922052 2.808631 10 C 2.855195 2.365651 1.494732 2.518936 3.360157 11 H 3.474506 3.622402 1.085256 2.268382 4.267162 12 H 2.145988 1.089669 3.629475 3.534723 2.346894 13 H 3.307658 2.254606 3.400935 3.888038 3.356190 14 H 3.845643 3.397639 2.247651 3.302892 4.223374 15 C 2.616189 2.343395 3.475271 3.466574 3.509623 16 O 2.782613 3.048024 3.108571 3.005251 3.801554 17 C 3.069679 3.136342 2.194933 2.717749 4.157646 18 C 3.084051 2.438350 1.913745 3.033065 4.097669 19 C 2.759780 1.705165 2.887361 3.475736 3.637127 20 H 4.166859 3.397186 2.701295 4.020623 5.168100 21 H 3.788120 2.579562 3.829871 4.554144 4.585413 22 O 3.152591 2.997403 4.559880 4.284068 3.791463 23 O 3.862070 4.175987 2.581852 3.049403 4.897857 6 7 8 9 10 6 H 0.000000 7 H 3.176817 0.000000 8 H 2.024911 1.521126 0.000000 9 C 3.430494 3.676055 3.742491 0.000000 10 C 3.804915 2.916400 3.369185 1.325073 0.000000 11 H 4.065678 1.961786 2.583675 3.298911 2.152787 12 H 2.540018 4.596985 3.958871 2.165322 3.304737 13 H 4.249807 4.617433 4.764821 1.075294 2.132066 14 H 4.828018 3.419001 4.197148 2.129776 1.076464 15 C 2.146629 4.365913 3.104149 3.694459 4.126344 16 O 2.236049 3.654545 2.269890 4.190612 4.206634 17 C 2.987679 3.099531 2.163824 3.819485 3.451937 18 C 3.367488 3.575910 3.019570 2.797550 2.566727 19 C 2.890511 4.342236 3.506383 2.640123 3.123095 20 H 4.419519 4.411104 3.956885 3.552861 3.217171 21 H 3.854105 5.394138 4.557323 3.334024 3.903236 22 O 2.442664 5.243806 3.901541 4.466687 5.103772 23 O 3.783322 3.008772 2.351447 4.669087 4.015583 11 12 13 14 15 11 H 0.000000 12 H 4.711474 0.000000 13 H 4.254381 2.478673 0.000000 14 H 2.463409 4.261783 2.553307 0.000000 15 C 4.329894 2.613263 4.505895 5.180643 0.000000 16 O 3.713778 3.645094 5.169343 5.197575 1.386030 17 C 2.553744 4.017746 4.861814 4.302604 2.297147 18 C 2.515195 3.328082 3.739420 3.407233 2.405608 19 C 3.782309 2.175250 3.388388 4.105845 1.522254 20 H 2.985549 4.196562 4.371127 3.838793 3.164426 21 H 4.640566 2.732763 3.863527 4.782835 2.138572 22 O 5.455956 2.844258 5.132036 6.174127 1.197151 23 O 2.445339 5.119594 5.732329 4.685307 3.418844 16 17 18 19 20 16 O 0.000000 17 C 1.391952 0.000000 18 C 2.366158 1.506353 0.000000 19 C 2.375050 2.409441 1.525555 0.000000 20 H 3.100858 2.119292 1.084728 2.211980 0.000000 21 H 3.129830 3.189181 2.202002 1.084292 2.422068 22 O 2.251227 3.421853 3.583259 2.463131 4.296408 23 O 2.252045 1.197687 2.453770 3.588394 2.786578 21 22 23 21 H 0.000000 22 O 2.794146 0.000000 23 O 4.329423 4.468596 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 -0.376043 -0.868257 1.425527 2 6 0 -0.487180 -1.475338 0.009984 3 6 0 -1.428087 0.884893 -0.002011 4 6 0 -1.074167 0.553681 1.558567 5 1 0 -0.799214 -1.601630 2.115655 6 1 0 0.662645 -0.751304 1.721674 7 1 0 -1.579074 1.498560 1.792168 8 1 0 -0.112161 1.118484 1.659760 9 6 0 -1.910074 -1.391480 -0.455383 10 6 0 -2.393447 -0.157763 -0.465880 11 1 0 -1.824949 1.888683 -0.114650 12 1 0 -0.122484 -2.501120 0.056318 13 1 0 -2.465753 -2.273516 -0.718993 14 1 0 -3.400959 0.102247 -0.741725 15 6 0 1.693671 -0.634303 -0.157505 16 8 0 1.657238 0.669788 0.310575 17 6 0 0.675358 1.417279 -0.333395 18 6 0 -0.068393 0.536299 -1.302832 19 6 0 0.572391 -0.841379 -1.166023 20 1 0 0.000524 0.974112 -2.292885 21 1 0 0.991692 -1.226426 -2.088853 22 8 0 2.499565 -1.417196 0.255754 23 8 0 0.521393 2.576172 -0.073174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2440662 1.0174094 0.7713577 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 483.1823486177 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.003836 0.001580 0.017544 Ang= -2.07 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) = 0.910160945715E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0019 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 0.047522811 -0.040369472 -0.004335629 2 6 -0.001440438 0.016610220 -0.037784695 3 6 0.050844091 0.050731399 -0.031333549 4 6 -0.089755510 0.025506263 -0.118652223 5 1 0.016801049 0.005906218 0.009552078 6 1 -0.017420100 0.002631971 0.014329919 7 1 0.056732939 0.006144654 0.047592849 8 1 -0.018548413 -0.002389105 0.019911872 9 6 -0.023445682 0.018980524 0.008124879 10 6 -0.014763428 -0.025036844 0.011807627 11 1 -0.012155564 -0.013485919 -0.008766484 12 1 0.004858588 0.021775204 0.003604992 13 1 0.006615228 0.011642928 -0.004923803 14 1 0.008810261 -0.009669071 -0.006068464 15 6 0.007369010 -0.035060848 -0.049155050 16 8 -0.031410724 -0.005959039 0.027182455 17 6 -0.023601755 0.055700228 -0.045665104 18 6 -0.006219338 -0.020661305 0.062014732 19 6 0.051598192 -0.052139162 0.075801313 20 1 0.022240639 -0.010314798 -0.014390830 21 1 0.019988311 0.017997253 -0.010420211 22 8 -0.028951492 0.037157327 0.028639253 23 8 -0.025668677 -0.055698625 0.022934072 ------------------------------------------------------------------- Cartesian Forces: Max 0.118652223 RMS 0.034183875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062626612 RMS 0.017183901 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 --- -0.01785 0.00649 0.00805 0.01039 0.01103 Eigenvalues --- 0.01277 0.01378 0.01551 0.01682 0.02207 Eigenvalues --- 0.02280 0.02807 0.03057 0.03151 0.03698 Eigenvalues --- 0.03913 0.04167 0.04262 0.04564 0.04670 Eigenvalues --- 0.04993 0.05908 0.06002 0.06185 0.06443 Eigenvalues --- 0.07223 0.08269 0.08879 0.09122 0.10462 Eigenvalues --- 0.10650 0.12447 0.12989 0.13525 0.14313 Eigenvalues --- 0.16295 0.17902 0.19588 0.20626 0.21582 Eigenvalues --- 0.23358 0.29536 0.31169 0.31810 0.32490 Eigenvalues --- 0.36069 0.37225 0.37474 0.37524 0.38621 Eigenvalues --- 0.39437 0.39834 0.40363 0.41651 0.41778 Eigenvalues --- 0.42758 0.44263 0.44595 0.57424 0.64317 Eigenvalues --- 0.77574 1.34748 1.35937 Eigenvectors required to have negative eigenvalues: R11 A37 A17 D21 D78 1 -0.74742 0.15438 0.13861 0.12235 0.12051 D20 R8 D32 D80 D31 1 0.11893 0.11697 0.11557 0.11371 0.10765 RFO step: Lambda0=4.261933260D-02 Lambda=-1.44502021D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.315 Iteration 1 RMS(Cart)= 0.03232590 RMS(Int)= 0.00143425 Iteration 2 RMS(Cart)= 0.00138189 RMS(Int)= 0.00035206 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00035205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91818 -0.00851 0.00000 -0.00670 -0.00674 2.91144 R2 3.00400 -0.03056 0.00000 -0.02901 -0.02877 2.97523 R3 2.06421 0.01932 0.00000 0.01177 0.01177 2.07598 R4 2.05299 0.02179 0.00000 0.01427 0.01427 2.06726 R5 2.83347 -0.01840 0.00000 -0.01233 -0.01247 2.82100 R6 2.05918 0.02185 0.00000 0.01499 0.01499 2.07416 R7 3.22230 -0.02778 0.00000 -0.04148 -0.04134 3.18096 R8 3.08805 -0.01722 0.00000 -0.09177 -0.09163 2.99642 R9 2.82463 -0.01651 0.00000 -0.01989 -0.01960 2.80503 R10 2.05084 0.01389 0.00000 0.00421 0.00421 2.05505 R11 3.61645 -0.02429 0.00000 0.18775 0.18743 3.80388 R12 2.07207 0.01353 0.00000 0.01046 0.01046 2.08253 R13 2.11674 0.02236 0.00000 0.01673 0.01673 2.13347 R14 2.50402 0.01763 0.00000 0.00914 0.00931 2.51334 R15 2.03201 0.01357 0.00000 0.00837 0.00837 2.04038 R16 2.03422 0.01403 0.00000 0.00929 0.00929 2.04351 R17 2.61922 0.00295 0.00000 0.00077 0.00064 2.61986 R18 2.87664 0.01975 0.00000 0.00924 0.00934 2.88598 R19 2.26229 0.05366 0.00000 0.01220 0.01220 2.27449 R20 2.63041 0.00632 0.00000 0.01024 0.01005 2.64046 R21 2.84659 0.03528 0.00000 -0.01986 -0.01986 2.82674 R22 2.26330 0.06263 0.00000 0.01357 0.01357 2.27687 R23 2.88288 0.01423 0.00000 -0.00837 -0.00855 2.87433 R24 2.04984 0.00975 0.00000 0.00276 0.00276 2.05260 R25 2.04902 0.00961 0.00000 0.00674 0.00674 2.05576 A1 1.97878 -0.00675 0.00000 -0.00583 -0.00615 1.97263 A2 1.86223 0.00163 0.00000 0.00431 0.00450 1.86673 A3 1.94014 0.00719 0.00000 0.00158 0.00157 1.94172 A4 1.95794 0.00483 0.00000 0.00312 0.00297 1.96091 A5 1.87630 -0.00547 0.00000 -0.00165 -0.00130 1.87500 A6 1.84465 -0.00072 0.00000 -0.00116 -0.00122 1.84343 A7 1.90796 0.00227 0.00000 0.00965 0.00890 1.91686 A8 1.88285 0.00281 0.00000 -0.00133 -0.00113 1.88172 A9 2.02786 -0.00163 0.00000 -0.00033 0.00016 2.02802 A10 1.96433 -0.00526 0.00000 -0.00557 -0.00529 1.95904 A11 1.93353 -0.00720 0.00000 -0.00591 -0.00571 1.92783 A12 1.74299 0.00933 0.00000 0.00226 0.00191 1.74491 A13 1.87011 -0.00334 0.00000 0.03834 0.03681 1.90692 A14 1.94528 0.01266 0.00000 0.03738 0.03628 1.98155 A15 2.04692 -0.00852 0.00000 -0.03716 -0.03664 2.01028 A16 1.95714 -0.00415 0.00000 0.01349 0.01167 1.96881 A17 1.69195 0.00690 0.00000 -0.04002 -0.03948 1.65247 A18 1.93665 -0.00498 0.00000 -0.01740 -0.01704 1.91960 A19 1.76857 0.02000 0.00000 0.03844 0.03837 1.80694 A20 1.65231 0.00558 0.00000 0.01311 0.01255 1.66486 A21 1.49980 0.04038 0.00000 0.07742 0.07740 1.57721 A22 1.74171 0.01151 0.00000 0.01234 0.01199 1.75370 A23 1.51248 0.01376 0.00000 0.01952 0.01894 1.53142 A24 1.98308 0.00035 0.00000 0.00572 0.00514 1.98822 A25 2.11836 -0.00443 0.00000 -0.00449 -0.00421 2.11415 A26 2.18128 0.00400 0.00000 -0.00122 -0.00093 2.18036 A27 1.99479 -0.00140 0.00000 0.00828 0.00810 2.00289 A28 2.11240 -0.00187 0.00000 -0.00426 -0.00416 2.10824 A29 2.17528 0.00329 0.00000 -0.00401 -0.00392 2.17136 A30 1.90961 0.01674 0.00000 0.00882 0.00892 1.91853 A31 2.11346 -0.02219 0.00000 -0.01513 -0.01518 2.09828 A32 2.25958 0.00574 0.00000 0.00628 0.00623 2.26581 A33 1.94719 -0.01638 0.00000 -0.01539 -0.01561 1.93157 A34 1.90917 0.01592 0.00000 0.00680 0.00675 1.91593 A35 2.10572 -0.02811 0.00000 -0.02490 -0.02493 2.08080 A36 2.26823 0.01220 0.00000 0.01824 0.01822 2.28645 A37 1.37639 0.05527 0.00000 -0.00224 -0.00186 1.37453 A38 1.98446 -0.01577 0.00000 -0.03854 -0.03891 1.94555 A39 2.20436 -0.01570 0.00000 -0.00952 -0.00925 2.19511 A40 1.83698 -0.01342 0.00000 0.00902 0.00887 1.84584 A41 1.89650 -0.02032 0.00000 0.00284 0.00224 1.89873 A42 2.00386 0.01973 0.00000 0.03814 0.03790 2.04176 A43 1.62218 0.03975 0.00000 0.03212 0.03224 1.65443 A44 1.70782 0.01676 0.00000 0.02705 0.02705 1.73487 A45 2.33955 -0.03575 0.00000 -0.04785 -0.04786 2.29169 A46 1.81931 -0.00279 0.00000 -0.01075 -0.01114 1.80816 A47 1.90427 -0.01654 0.00000 -0.00114 -0.00082 1.90344 A48 1.98974 0.00726 0.00000 0.00712 0.00720 1.99694 A49 3.26838 0.06037 0.00000 0.11586 0.11577 3.38415 A50 3.09409 -0.03255 0.00000 -0.05660 -0.05688 3.03721 D1 -0.84945 -0.00643 0.00000 -0.00073 -0.00036 -0.84981 D2 -2.99072 -0.00314 0.00000 0.00104 0.00140 -2.98932 D3 1.35416 -0.01562 0.00000 -0.00071 -0.00032 1.35385 D4 1.31461 -0.00353 0.00000 0.00255 0.00264 1.31725 D5 -0.82667 -0.00023 0.00000 0.00432 0.00439 -0.82227 D6 -2.76497 -0.01272 0.00000 0.00257 0.00268 -2.76229 D7 -2.96556 0.00020 0.00000 0.00441 0.00455 -2.96101 D8 1.17635 0.00350 0.00000 0.00618 0.00631 1.18266 D9 -0.76195 -0.00899 0.00000 0.00443 0.00459 -0.75736 D10 -0.15474 0.00822 0.00000 0.03595 0.03618 -0.11856 D11 -1.91711 -0.00727 0.00000 0.01569 0.01556 -1.90155 D12 -2.26568 0.00741 0.00000 0.03223 0.03257 -2.23310 D13 2.25513 -0.00807 0.00000 0.01197 0.01196 2.26709 D14 1.99687 0.00895 0.00000 0.03292 0.03321 2.03008 D15 0.23449 -0.00653 0.00000 0.01267 0.01259 0.24708 D16 1.00287 -0.00353 0.00000 -0.02822 -0.02824 0.97463 D17 -2.10777 -0.00110 0.00000 -0.02842 -0.02827 -2.13605 D18 3.09473 -0.00183 0.00000 -0.02692 -0.02704 3.06769 D19 -0.01592 0.00060 0.00000 -0.02711 -0.02708 -0.04299 D20 -1.25366 0.00234 0.00000 -0.03078 -0.03099 -1.28465 D21 1.91888 0.00478 0.00000 -0.03097 -0.03102 1.88786 D22 0.60625 0.01203 0.00000 -0.01787 -0.01719 0.58906 D23 -1.22313 0.00714 0.00000 -0.01442 -0.01445 -1.23758 D24 2.70728 0.01016 0.00000 -0.01262 -0.01240 2.69489 D25 2.79696 0.00752 0.00000 -0.00998 -0.00976 2.78719 D26 0.96758 0.00263 0.00000 -0.00652 -0.00703 0.96056 D27 -1.38519 0.00566 0.00000 -0.00472 -0.00497 -1.39016 D28 -1.41215 0.00350 0.00000 -0.01756 -0.01711 -1.42926 D29 3.04166 -0.00139 0.00000 -0.01411 -0.01437 3.02729 D30 0.68889 0.00164 0.00000 -0.01231 -0.01231 0.67657 D31 1.10089 -0.00907 0.00000 -0.05465 -0.05554 1.04535 D32 -1.99320 0.02348 0.00000 0.00195 0.00133 -1.99186 D33 2.79082 0.00325 0.00000 -0.03068 -0.03143 2.75939 D34 -3.03513 -0.00857 0.00000 0.01108 0.01157 -3.02356 D35 0.15397 0.02398 0.00000 0.06768 0.06845 0.22241 D36 -1.34520 0.00375 0.00000 0.03505 0.03568 -1.30952 D37 -0.77611 -0.01126 0.00000 -0.01198 -0.01211 -0.78822 D38 2.41299 0.02129 0.00000 0.04462 0.04477 2.45776 D39 0.91382 0.00106 0.00000 0.01199 0.01200 0.92582 D40 -1.09801 0.00991 0.00000 0.04760 0.04813 -1.04989 D41 2.00490 0.01043 0.00000 0.04799 0.04848 2.05338 D42 3.04536 -0.00101 0.00000 -0.03359 -0.03356 3.01180 D43 -0.13491 -0.00050 0.00000 -0.03320 -0.03320 -0.16811 D44 1.02054 0.00247 0.00000 0.00206 0.00194 1.02248 D45 -2.15973 0.00298 0.00000 0.00245 0.00230 -2.15744 D46 -0.93980 -0.00638 0.00000 -0.02237 -0.02241 -0.96221 D47 0.83885 0.00311 0.00000 -0.00920 -0.00911 0.82974 D48 -2.77364 -0.02038 0.00000 -0.02437 -0.02395 -2.79759 D49 -2.91884 -0.00365 0.00000 -0.02980 -0.03024 -2.94908 D50 -1.14019 0.00584 0.00000 -0.01663 -0.01694 -1.15713 D51 1.53051 -0.01765 0.00000 -0.03180 -0.03178 1.49873 D52 1.32327 -0.00074 0.00000 -0.01949 -0.01955 1.30372 D53 3.10192 0.00875 0.00000 -0.00631 -0.00625 3.09567 D54 -0.51057 -0.01474 0.00000 -0.02148 -0.02109 -0.53165 D55 -0.00933 0.00646 0.00000 -0.00861 -0.00840 -0.01773 D56 -3.11064 0.00606 0.00000 -0.00903 -0.00878 -3.11942 D57 3.10002 0.00374 0.00000 -0.00847 -0.00843 3.09159 D58 -0.00129 0.00334 0.00000 -0.00888 -0.00881 -0.01010 D59 -0.06608 0.00106 0.00000 -0.00793 -0.00806 -0.07414 D60 3.10752 -0.00779 0.00000 -0.00720 -0.00722 3.10030 D61 -1.65955 -0.02804 0.00000 -0.00838 -0.00810 -1.66765 D62 0.06602 -0.00041 0.00000 0.02716 0.02719 0.09321 D63 2.19785 -0.00200 0.00000 0.02885 0.02893 2.22678 D64 1.44654 -0.01887 0.00000 -0.00970 -0.00956 1.43698 D65 -3.11107 0.00876 0.00000 0.02584 0.02573 -3.08534 D66 -0.97924 0.00716 0.00000 0.02753 0.02747 -0.95177 D67 0.03746 -0.00083 0.00000 -0.01531 -0.01529 0.02216 D68 -3.11426 0.00053 0.00000 -0.00198 -0.00216 -3.11642 D69 1.95704 -0.00333 0.00000 -0.01008 -0.01018 1.94686 D70 0.00620 -0.00017 0.00000 0.03147 0.03178 0.03798 D71 -2.14839 -0.00463 0.00000 -0.02075 -0.02047 -2.16886 D72 -1.17319 -0.00455 0.00000 -0.02470 -0.02502 -1.19821 D73 -3.12403 -0.00139 0.00000 0.01685 0.01694 -3.10709 D74 1.00456 -0.00585 0.00000 -0.03537 -0.03531 0.96925 D75 0.14568 -0.00591 0.00000 0.01271 0.01270 0.15838 D76 -1.51371 -0.05144 0.00000 -0.02632 -0.02622 -1.53993 D77 2.69498 -0.03337 0.00000 -0.02177 -0.02180 2.67318 D78 1.61734 0.04659 0.00000 0.00507 0.00491 1.62224 D79 -0.04206 0.00106 0.00000 -0.03396 -0.03401 -0.07607 D80 -2.11655 0.01913 0.00000 -0.02941 -0.02959 -2.14614 D81 -2.58131 0.02349 0.00000 0.03666 0.03714 -2.54417 D82 2.04248 -0.02204 0.00000 -0.00237 -0.00178 2.04070 D83 -0.03201 -0.00397 0.00000 0.00218 0.00264 -0.02937 Item Value Threshold Converged? Maximum Force 0.062627 0.000450 NO RMS Force 0.017184 0.000300 NO Maximum Displacement 0.198572 0.001800 NO RMS Displacement 0.032619 0.001200 NO Predicted change in Energy=-3.027249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379693 0.748304 1.252565 2 6 0 1.488067 1.307823 -0.178817 3 6 0 1.683463 -1.241589 -0.199762 4 6 0 1.601416 -0.808818 1.323465 5 1 0 2.101851 1.301592 1.868351 6 1 0 0.398546 0.959729 1.687726 7 1 0 1.859813 -1.833560 1.635880 8 1 0 0.524147 -1.059102 1.550307 9 6 0 2.727644 0.792186 -0.831541 10 6 0 2.815684 -0.534779 -0.849235 11 1 0 1.720800 -2.318859 -0.343713 12 1 0 1.478193 2.403387 -0.112746 13 1 0 3.477961 1.466657 -1.216137 14 1 0 3.649493 -1.086458 -1.261298 15 6 0 -0.870029 1.176181 -0.047195 16 8 0 -1.197151 -0.086863 0.421560 17 6 0 -0.567584 -1.074233 -0.340747 18 6 0 0.279115 -0.435936 -1.395842 19 6 0 0.153427 1.063738 -1.175122 20 1 0 -0.023816 -0.818369 -2.366295 21 1 0 -0.208186 1.616711 -2.039353 22 8 0 -1.353767 2.154686 0.459952 23 8 0 -0.767188 -2.233874 -0.081706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540669 0.000000 3 C 2.482178 2.556975 0.000000 4 C 1.574426 2.598051 1.585637 0.000000 5 H 1.098559 2.137210 3.304529 2.236329 0.000000 6 H 1.093945 2.189111 3.171660 2.169641 1.746638 7 H 2.653954 3.646863 1.936778 1.102030 3.153063 8 H 2.021714 3.085668 2.107144 1.128986 2.857128 9 C 2.482417 1.492809 2.371855 2.911297 2.817894 10 C 2.850603 2.367955 1.484358 2.504031 3.356648 11 H 3.474471 3.637881 1.087486 2.252545 4.259823 12 H 2.147807 1.097599 3.651789 3.520816 2.351095 13 H 3.318621 2.249653 3.404092 3.892144 3.381566 14 H 3.851993 3.402368 2.239687 3.309486 4.229973 15 C 2.633192 2.365432 3.519831 3.453544 3.537953 16 O 2.833407 3.084801 3.165023 3.027644 3.860625 17 C 3.106794 3.150574 2.261658 2.746745 4.201255 18 C 3.102862 2.446101 2.012927 3.046662 4.122660 19 C 2.738044 1.683290 2.933746 3.441812 3.621555 20 H 4.185743 3.404636 2.790659 4.031848 5.190850 21 H 3.756622 2.536588 3.890027 4.523980 4.550354 22 O 3.174578 3.033351 4.603766 4.273302 3.827878 23 O 3.909318 4.199908 2.646556 3.100899 4.953143 6 7 8 9 10 6 H 0.000000 7 H 3.152849 0.000000 8 H 2.027397 1.546323 0.000000 9 C 3.435036 3.706189 3.735755 0.000000 10 C 3.809499 2.962485 3.359146 1.330000 0.000000 11 H 4.077283 2.042945 2.570268 3.306102 2.153431 12 H 2.547839 4.599462 3.957876 2.161889 3.311212 13 H 4.262885 4.652294 4.770502 1.079723 2.139854 14 H 4.842755 3.486367 4.204005 2.136305 1.081380 15 C 2.160112 4.398104 3.080946 3.702147 4.141875 16 O 2.290149 3.724320 2.276442 4.212719 4.233012 17 C 3.030695 3.221163 2.183619 3.818759 3.463535 18 C 3.386818 3.693683 3.021287 2.796786 2.596676 19 C 2.875204 4.382673 3.474456 2.611203 3.122350 20 H 4.446922 4.538290 3.962069 3.538345 3.231819 21 H 3.832867 5.448700 4.536733 3.279900 3.897317 22 O 2.450704 5.255094 3.878642 4.492468 5.131423 23 O 3.832614 3.164094 2.389791 4.683283 4.038935 11 12 13 14 15 11 H 0.000000 12 H 4.734112 0.000000 13 H 4.263669 2.468605 0.000000 14 H 2.465894 4.267638 2.559269 0.000000 15 C 4.360690 2.650373 4.511742 5.198043 0.000000 16 O 3.752584 3.693818 5.191546 5.226964 1.386369 17 C 2.604958 4.041167 4.856837 4.316399 2.289543 18 C 2.594384 3.338545 3.726227 3.435218 2.395476 19 C 3.819667 2.162940 3.349112 4.105270 1.527195 20 H 3.063657 4.208828 4.336663 3.845268 3.173725 21 H 4.699457 2.678535 3.779931 4.774324 2.144946 22 O 5.487389 2.899970 5.160257 6.204862 1.203607 23 O 2.503189 5.152367 5.744750 4.713287 3.411780 16 17 18 19 20 16 O 0.000000 17 C 1.397271 0.000000 18 C 2.367312 1.495844 0.000000 19 C 2.386909 2.405609 1.521031 0.000000 20 H 3.111905 2.112817 1.086187 2.234421 0.000000 21 H 3.152191 3.202438 2.205659 1.087860 2.463839 22 O 2.247341 3.418350 3.580725 2.476947 4.312249 23 O 2.246731 1.204869 2.460545 3.594069 2.788477 21 22 23 21 H 0.000000 22 O 2.801481 0.000000 23 O 4.355671 4.460596 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 -0.424464 -0.887666 1.413461 2 6 0 -0.540909 -1.464286 -0.010481 3 6 0 -1.448777 0.924989 0.062065 4 6 0 -1.066415 0.543175 1.552790 5 1 0 -0.882116 -1.618926 2.093641 6 1 0 0.621167 -0.809468 1.725319 7 1 0 -1.564173 1.454663 1.921431 8 1 0 -0.084478 1.090021 1.659410 9 6 0 -1.944390 -1.325426 -0.499804 10 6 0 -2.404741 -0.077984 -0.470379 11 1 0 -1.805505 1.946530 -0.046678 12 1 0 -0.214472 -2.511663 0.023636 13 1 0 -2.514278 -2.187408 -0.812880 14 1 0 -3.403371 0.212023 -0.767053 15 6 0 1.682315 -0.668783 -0.150915 16 8 0 1.693357 0.638214 0.311316 17 6 0 0.724319 1.401641 -0.344818 18 6 0 -0.027699 0.542653 -1.311337 19 6 0 0.541500 -0.858414 -1.148364 20 1 0 0.036697 0.988925 -2.299515 21 1 0 0.938401 -1.291838 -2.063816 22 8 0 2.479527 -1.466708 0.269131 23 8 0 0.618078 2.571964 -0.078797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2421768 1.0043388 0.7641434 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 481.9226770041 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.004551 0.001926 0.013517 Ang= -1.65 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) = 0.611846166000E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041889837 -0.033975374 0.000549910 2 6 -0.008073197 0.022101230 -0.036166868 3 6 0.042047857 0.042507616 -0.029481127 4 6 -0.086232836 0.011540718 -0.103402295 5 1 0.013679268 0.004023526 0.007087145 6 1 -0.013410871 0.002963502 0.011384700 7 1 0.050341495 0.014671475 0.042971629 8 1 -0.014596361 -0.002839850 0.015937507 9 6 -0.016420428 0.013990808 0.006819789 10 6 -0.009062885 -0.019206454 0.009423208 11 1 -0.013179594 -0.011102423 -0.007166637 12 1 0.005089425 0.017145881 0.003716566 13 1 0.004527298 0.009014387 -0.004628922 14 1 0.006308839 -0.007553780 -0.005364354 15 6 0.004949839 -0.022212867 -0.039502215 16 8 -0.024529632 -0.004883819 0.020735941 17 6 -0.020315276 0.039842527 -0.036420830 18 6 -0.006550291 -0.018607681 0.054926297 19 6 0.043718570 -0.050806619 0.070871831 20 1 0.022550104 -0.007562099 -0.012809857 21 1 0.019349370 0.015454801 -0.007950993 22 8 -0.022486664 0.025808725 0.021274976 23 8 -0.019593867 -0.040314228 0.017194600 ------------------------------------------------------------------- Cartesian Forces: Max 0.103402295 RMS 0.029443975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054163616 RMS 0.014412230 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 --- -0.01953 0.00647 0.00787 0.01038 0.01090 Eigenvalues --- 0.01274 0.01378 0.01549 0.01663 0.02199 Eigenvalues --- 0.02276 0.02949 0.03140 0.03480 0.03834 Eigenvalues --- 0.04024 0.04181 0.04532 0.04658 0.04736 Eigenvalues --- 0.04994 0.05957 0.06080 0.06180 0.06400 Eigenvalues --- 0.07221 0.08266 0.08865 0.09099 0.10463 Eigenvalues --- 0.10650 0.12394 0.12988 0.13517 0.14324 Eigenvalues --- 0.16271 0.17888 0.19560 0.20622 0.21562 Eigenvalues --- 0.23582 0.29512 0.31149 0.31800 0.32488 Eigenvalues --- 0.36060 0.37204 0.37481 0.37522 0.38619 Eigenvalues --- 0.39439 0.39859 0.40370 0.41652 0.41779 Eigenvalues --- 0.42741 0.44292 0.44596 0.57382 0.64254 Eigenvalues --- 0.77517 1.34748 1.35935 Eigenvectors required to have negative eigenvalues: R11 A37 A17 D78 D80 1 0.73997 -0.15773 -0.13263 -0.12595 -0.12324 D21 D32 D31 R7 D20 1 -0.12072 -0.11954 -0.11822 0.11454 -0.11355 RFO step: Lambda0=4.433746448D-02 Lambda=-1.18417747D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.03465648 RMS(Int)= 0.00151857 Iteration 2 RMS(Cart)= 0.00172790 RMS(Int)= 0.00040661 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00040660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91144 -0.00671 0.00000 -0.00514 -0.00524 2.90620 R2 2.97523 -0.02499 0.00000 -0.03073 -0.03064 2.94459 R3 2.07598 0.01499 0.00000 0.01114 0.01114 2.08711 R4 2.06726 0.01713 0.00000 0.01375 0.01375 2.08101 R5 2.82100 -0.01272 0.00000 -0.01078 -0.01082 2.81018 R6 2.07416 0.01729 0.00000 0.01434 0.01434 2.08851 R7 3.18096 -0.02843 0.00000 -0.04102 -0.04087 3.14008 R8 2.99642 -0.01284 0.00000 -0.04900 -0.04885 2.94757 R9 2.80503 -0.01167 0.00000 -0.02266 -0.02238 2.78265 R10 2.05505 0.01149 0.00000 0.00331 0.00331 2.05836 R11 3.80388 -0.02609 0.00000 0.20704 0.20674 4.01062 R12 2.08253 0.01034 0.00000 0.00750 0.00750 2.09004 R13 2.13347 0.01776 0.00000 0.01397 0.01397 2.14745 R14 2.51334 0.01343 0.00000 0.00909 0.00937 2.52271 R15 2.04038 0.01043 0.00000 0.00773 0.00773 2.04812 R16 2.04351 0.01076 0.00000 0.00895 0.00895 2.05246 R17 2.61986 0.00285 0.00000 0.00062 0.00045 2.62030 R18 2.88598 0.01530 0.00000 0.00751 0.00757 2.89355 R19 2.27449 0.03898 0.00000 0.01044 0.01044 2.28493 R20 2.64046 0.00495 0.00000 0.01157 0.01138 2.65184 R21 2.82674 0.02705 0.00000 -0.02151 -0.02146 2.80527 R22 2.27687 0.04574 0.00000 0.01199 0.01199 2.28887 R23 2.87433 0.01171 0.00000 -0.01086 -0.01097 2.86336 R24 2.05260 0.00782 0.00000 0.00229 0.00229 2.05488 R25 2.05576 0.00774 0.00000 0.00690 0.00690 2.06266 A1 1.97263 -0.00632 0.00000 -0.00023 -0.00075 1.97188 A2 1.86673 0.00189 0.00000 0.00375 0.00393 1.87066 A3 1.94172 0.00528 0.00000 -0.00079 -0.00068 1.94104 A4 1.96091 0.00423 0.00000 0.00049 0.00045 1.96136 A5 1.87500 -0.00384 0.00000 -0.00179 -0.00144 1.87357 A6 1.84343 -0.00066 0.00000 -0.00155 -0.00162 1.84181 A7 1.91686 0.00271 0.00000 0.01042 0.00967 1.92653 A8 1.88172 0.00229 0.00000 -0.00333 -0.00314 1.87857 A9 2.02802 -0.00297 0.00000 -0.00039 0.00006 2.02808 A10 1.95904 -0.00473 0.00000 -0.00587 -0.00558 1.95346 A11 1.92783 -0.00635 0.00000 -0.00613 -0.00590 1.92192 A12 1.74491 0.00935 0.00000 0.00401 0.00369 1.74859 A13 1.90692 -0.00229 0.00000 0.03652 0.03440 1.94132 A14 1.98155 0.01081 0.00000 0.03773 0.03618 2.01773 A15 2.01028 -0.00865 0.00000 -0.04548 -0.04476 1.96553 A16 1.96881 -0.00339 0.00000 0.01723 0.01533 1.98414 A17 1.65247 0.00600 0.00000 -0.04258 -0.04203 1.61044 A18 1.91960 -0.00400 0.00000 -0.01546 -0.01496 1.90465 A19 1.80694 0.01742 0.00000 0.03414 0.03388 1.84082 A20 1.66486 0.00521 0.00000 0.02059 0.02013 1.68499 A21 1.57721 0.03675 0.00000 0.06241 0.06249 1.63970 A22 1.75370 0.00950 0.00000 0.01041 0.00985 1.76355 A23 1.53142 0.01191 0.00000 0.02621 0.02568 1.55709 A24 1.98822 0.00035 0.00000 0.00711 0.00660 1.99482 A25 2.11415 -0.00359 0.00000 -0.00471 -0.00446 2.10969 A26 2.18036 0.00319 0.00000 -0.00230 -0.00205 2.17831 A27 2.00289 -0.00150 0.00000 0.01125 0.01102 2.01391 A28 2.10824 -0.00135 0.00000 -0.00547 -0.00535 2.10289 A29 2.17136 0.00287 0.00000 -0.00565 -0.00555 2.16581 A30 1.91853 0.01359 0.00000 0.00654 0.00657 1.92510 A31 2.09828 -0.01795 0.00000 -0.01372 -0.01373 2.08454 A32 2.26581 0.00460 0.00000 0.00712 0.00710 2.27291 A33 1.93157 -0.01248 0.00000 -0.01367 -0.01394 1.91763 A34 1.91593 0.01152 0.00000 0.00387 0.00385 1.91978 A35 2.08080 -0.02146 0.00000 -0.02558 -0.02564 2.05516 A36 2.28645 0.00994 0.00000 0.02165 0.02158 2.30803 A37 1.37453 0.04546 0.00000 -0.00977 -0.00935 1.36518 A38 1.94555 -0.01308 0.00000 -0.04125 -0.04154 1.90401 A39 2.19511 -0.01415 0.00000 -0.00989 -0.00957 2.18554 A40 1.84584 -0.00921 0.00000 0.00993 0.00955 1.85539 A41 1.89873 -0.01583 0.00000 0.00832 0.00754 1.90627 A42 2.04176 0.01629 0.00000 0.03981 0.03935 2.08111 A43 1.65443 0.03379 0.00000 0.03303 0.03310 1.68753 A44 1.73487 0.01547 0.00000 0.03102 0.03093 1.76580 A45 2.29169 -0.03169 0.00000 -0.05508 -0.05502 2.23667 A46 1.80816 -0.00342 0.00000 -0.01028 -0.01068 1.79749 A47 1.90344 -0.01251 0.00000 0.00254 0.00291 1.90636 A48 1.99694 0.00578 0.00000 0.00713 0.00719 2.00413 A49 3.38415 0.05416 0.00000 0.09655 0.09637 3.48052 A50 3.03721 -0.03081 0.00000 -0.07022 -0.07047 2.96674 D1 -0.84981 -0.00535 0.00000 -0.00076 -0.00048 -0.85028 D2 -2.98932 -0.00266 0.00000 0.00217 0.00246 -2.98686 D3 1.35385 -0.01412 0.00000 -0.00040 -0.00008 1.35377 D4 1.31725 -0.00276 0.00000 0.00241 0.00245 1.31969 D5 -0.82227 -0.00007 0.00000 0.00535 0.00538 -0.81689 D6 -2.76229 -0.01153 0.00000 0.00277 0.00284 -2.75945 D7 -2.96101 0.00026 0.00000 0.00230 0.00241 -2.95860 D8 1.18266 0.00295 0.00000 0.00523 0.00534 1.18800 D9 -0.75736 -0.00851 0.00000 0.00266 0.00280 -0.75456 D10 -0.11856 0.00805 0.00000 0.04398 0.04414 -0.07442 D11 -1.90155 -0.00580 0.00000 0.02261 0.02240 -1.87915 D12 -2.23310 0.00707 0.00000 0.03887 0.03919 -2.19392 D13 2.26709 -0.00678 0.00000 0.01750 0.01745 2.28454 D14 2.03008 0.00789 0.00000 0.04156 0.04178 2.07186 D15 0.24708 -0.00596 0.00000 0.02019 0.02004 0.26712 D16 0.97463 -0.00333 0.00000 -0.02764 -0.02769 0.94694 D17 -2.13605 -0.00159 0.00000 -0.03110 -0.03098 -2.16703 D18 3.06769 -0.00168 0.00000 -0.02858 -0.02875 3.03894 D19 -0.04299 0.00006 0.00000 -0.03205 -0.03205 -0.07504 D20 -1.28465 0.00338 0.00000 -0.03050 -0.03072 -1.31537 D21 1.88786 0.00512 0.00000 -0.03397 -0.03401 1.85384 D22 0.58906 0.01078 0.00000 -0.02336 -0.02264 0.56641 D23 -1.23758 0.00574 0.00000 -0.02326 -0.02344 -1.26102 D24 2.69489 0.00901 0.00000 -0.01830 -0.01813 2.67675 D25 2.78719 0.00652 0.00000 -0.01466 -0.01442 2.77277 D26 0.96056 0.00148 0.00000 -0.01456 -0.01521 0.94534 D27 -1.39016 0.00475 0.00000 -0.00960 -0.00991 -1.40007 D28 -1.42926 0.00343 0.00000 -0.02174 -0.02124 -1.45050 D29 3.02729 -0.00161 0.00000 -0.02164 -0.02203 3.00526 D30 0.67657 0.00166 0.00000 -0.01668 -0.01673 0.65985 D31 1.04535 -0.00916 0.00000 -0.06786 -0.06883 0.97651 D32 -1.99186 0.02165 0.00000 0.00236 0.00164 -1.99023 D33 2.75939 0.00275 0.00000 -0.03582 -0.03670 2.72269 D34 -3.02356 -0.00727 0.00000 0.01333 0.01389 -3.00967 D35 0.22241 0.02354 0.00000 0.08355 0.08436 0.30678 D36 -1.30952 0.00464 0.00000 0.04537 0.04603 -1.26349 D37 -0.78822 -0.01085 0.00000 -0.01542 -0.01548 -0.80370 D38 2.45776 0.01996 0.00000 0.05480 0.05499 2.51274 D39 0.92582 0.00106 0.00000 0.01662 0.01665 0.94247 D40 -1.04989 0.00922 0.00000 0.05752 0.05801 -0.99187 D41 2.05338 0.00989 0.00000 0.06103 0.06150 2.11488 D42 3.01180 -0.00070 0.00000 -0.03453 -0.03455 2.97725 D43 -0.16811 -0.00004 0.00000 -0.03102 -0.03107 -0.19918 D44 1.02248 0.00174 0.00000 -0.00084 -0.00096 1.02152 D45 -2.15744 0.00240 0.00000 0.00267 0.00253 -2.15491 D46 -0.96221 -0.00493 0.00000 -0.02557 -0.02562 -0.98783 D47 0.82974 0.00293 0.00000 -0.01358 -0.01334 0.81640 D48 -2.79759 -0.01705 0.00000 -0.02916 -0.02864 -2.82623 D49 -2.94908 -0.00304 0.00000 -0.03041 -0.03102 -2.98009 D50 -1.15713 0.00482 0.00000 -0.01842 -0.01874 -1.17587 D51 1.49873 -0.01516 0.00000 -0.03400 -0.03404 1.46469 D52 1.30372 -0.00090 0.00000 -0.02613 -0.02618 1.27754 D53 3.09567 0.00695 0.00000 -0.01414 -0.01390 3.08177 D54 -0.53165 -0.01302 0.00000 -0.02972 -0.02921 -0.56086 D55 -0.01773 0.00567 0.00000 -0.00724 -0.00706 -0.02478 D56 -3.11942 0.00509 0.00000 -0.01093 -0.01070 -3.13012 D57 3.09159 0.00371 0.00000 -0.00367 -0.00365 3.08794 D58 -0.01010 0.00314 0.00000 -0.00735 -0.00730 -0.01740 D59 -0.07414 0.00011 0.00000 -0.01130 -0.01145 -0.08559 D60 3.10030 -0.00682 0.00000 -0.00981 -0.00986 3.09044 D61 -1.66765 -0.02381 0.00000 -0.00585 -0.00554 -1.67319 D62 0.09321 0.00065 0.00000 0.03364 0.03367 0.12688 D63 2.22678 -0.00080 0.00000 0.03751 0.03755 2.26433 D64 1.43698 -0.01655 0.00000 -0.00804 -0.00787 1.42911 D65 -3.08534 0.00792 0.00000 0.03145 0.03134 -3.05400 D66 -0.95177 0.00647 0.00000 0.03532 0.03522 -0.91655 D67 0.02216 -0.00057 0.00000 -0.01696 -0.01689 0.00527 D68 -3.11642 0.00004 0.00000 -0.00005 -0.00032 -3.11674 D69 1.94686 -0.00187 0.00000 -0.00858 -0.00867 1.93819 D70 0.03798 0.00035 0.00000 0.03787 0.03820 0.07618 D71 -2.16886 -0.00411 0.00000 -0.02181 -0.02151 -2.19037 D72 -1.19821 -0.00265 0.00000 -0.02825 -0.02860 -1.22681 D73 -3.10709 -0.00043 0.00000 0.01820 0.01828 -3.08881 D74 0.96925 -0.00489 0.00000 -0.04148 -0.04143 0.92782 D75 0.15838 -0.00431 0.00000 0.01659 0.01651 0.17489 D76 -1.53993 -0.04314 0.00000 -0.02420 -0.02417 -1.56410 D77 2.67318 -0.02872 0.00000 -0.02435 -0.02449 2.64869 D78 1.62224 0.03923 0.00000 -0.00051 -0.00073 1.62151 D79 -0.07607 0.00041 0.00000 -0.04131 -0.04141 -0.11747 D80 -2.14614 0.01482 0.00000 -0.04145 -0.04173 -2.18787 D81 -2.54417 0.02214 0.00000 0.04332 0.04389 -2.50028 D82 2.04070 -0.01669 0.00000 0.00252 0.00322 2.04392 D83 -0.02937 -0.00227 0.00000 0.00237 0.00289 -0.02648 Item Value Threshold Converged? Maximum Force 0.054164 0.000450 NO RMS Force 0.014412 0.000300 NO Maximum Displacement 0.203093 0.001800 NO RMS Displacement 0.035304 0.001200 NO Predicted change in Energy=-2.361295D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390225 0.748749 1.251901 2 6 0 1.492112 1.301407 -0.179639 3 6 0 1.728250 -1.266132 -0.156508 4 6 0 1.593235 -0.794491 1.324118 5 1 0 2.124472 1.298677 1.866945 6 1 0 0.407587 0.971808 1.696151 7 1 0 1.897523 -1.771673 1.743352 8 1 0 0.508771 -1.057860 1.538444 9 6 0 2.712432 0.779776 -0.850562 10 6 0 2.814831 -0.551246 -0.846852 11 1 0 1.749382 -2.344722 -0.306947 12 1 0 1.497391 2.404576 -0.113057 13 1 0 3.447757 1.455676 -1.271411 14 1 0 3.645259 -1.099168 -1.282537 15 6 0 -0.886624 1.158295 -0.039960 16 8 0 -1.225315 -0.111737 0.401604 17 6 0 -0.581182 -1.078152 -0.386029 18 6 0 0.251307 -0.416290 -1.421692 19 6 0 0.163553 1.071962 -1.150929 20 1 0 -0.028364 -0.795235 -2.401804 21 1 0 -0.162240 1.674051 -2.001074 22 8 0 -1.389610 2.123993 0.485810 23 8 0 -0.799161 -2.243708 -0.139025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537895 0.000000 3 C 2.481456 2.578479 0.000000 4 C 1.558210 2.581530 1.559785 0.000000 5 H 1.104454 2.142054 3.290836 2.226707 0.000000 6 H 1.101222 2.191670 3.191375 2.159625 1.756049 7 H 2.617519 3.647750 1.973245 1.105999 3.081206 8 H 2.030493 3.079758 2.098421 1.136380 2.876050 9 C 2.483857 1.487084 2.374040 2.908634 2.828392 10 C 2.850308 2.372147 1.472514 2.502914 3.356115 11 H 3.482609 3.657411 1.089236 2.255653 4.259208 12 H 2.148571 1.105190 3.678218 3.508374 2.353009 13 H 3.331709 2.245064 3.407044 3.903751 3.409547 14 H 3.863076 3.408106 2.229516 3.331409 4.240482 15 C 2.649656 2.387127 3.567772 3.438573 3.566888 16 O 2.881752 3.117568 3.219886 3.043256 3.918873 17 C 3.147511 3.162822 2.328409 2.780854 4.248031 18 C 3.130903 2.456170 2.122330 3.079493 4.155116 19 C 2.717128 1.661661 2.983930 3.413722 3.606129 20 H 4.212581 3.412590 2.889427 4.063505 5.219328 21 H 3.721314 2.488648 3.952348 4.498032 4.509050 22 O 3.194632 3.069820 4.650438 4.256486 3.864901 23 O 3.960162 4.221305 2.709938 3.156671 5.011989 6 7 8 9 10 6 H 0.000000 7 H 3.122311 0.000000 8 H 2.038298 1.574849 0.000000 9 C 3.440194 3.728587 3.733682 0.000000 10 C 3.818558 3.006668 3.356220 1.334960 0.000000 11 H 4.100267 2.134023 2.569163 3.314434 2.154817 12 H 2.552201 4.587747 3.961475 2.158754 3.318281 13 H 4.275884 4.680577 4.780249 1.083816 2.146760 14 H 4.862514 3.558490 4.218673 2.141774 1.086117 15 C 2.173440 4.417737 3.057749 3.708579 4.156246 16 O 2.348678 3.782565 2.279168 4.227123 4.251423 17 C 3.084715 3.340541 2.211788 3.809932 3.467404 18 C 3.416458 3.816359 3.039788 2.795335 2.630648 19 C 2.859274 4.412457 3.447905 2.583095 3.123547 20 H 4.483941 4.673841 3.985353 3.521218 3.249795 21 H 3.806221 5.489660 4.521259 3.222910 3.891931 22 O 2.454052 5.250036 3.851763 4.518801 5.158510 23 O 3.894053 3.322389 2.435329 4.688179 4.052948 11 12 13 14 15 11 H 0.000000 12 H 4.759930 0.000000 13 H 4.272902 2.458887 0.000000 14 H 2.469318 4.272850 2.562490 0.000000 15 C 4.392146 2.691112 4.515724 5.213262 0.000000 16 O 3.786435 3.742972 5.205129 5.247270 1.386605 17 C 2.653673 4.065018 4.841129 4.320529 2.283584 18 C 2.684351 3.350005 3.707308 3.464765 2.383986 19 C 3.860168 2.152246 3.308738 4.105290 1.531201 20 H 3.154317 4.219607 4.292762 3.852355 3.182954 21 H 4.761818 2.617756 3.689468 4.764881 2.153300 22 O 5.518257 2.961780 5.189855 6.234238 1.209133 23 O 2.556066 5.184725 5.744915 4.729742 3.404569 16 17 18 19 20 16 O 0.000000 17 C 1.403292 0.000000 18 C 2.365919 1.484486 0.000000 19 C 2.395925 2.400561 1.515225 0.000000 20 H 3.123932 2.109265 1.087398 2.255647 0.000000 21 H 3.176795 3.218463 2.208219 1.091512 2.505171 22 O 2.243340 3.415757 3.575502 2.489578 4.325875 23 O 2.240354 1.211217 2.467423 3.597838 2.795061 21 22 23 21 H 0.000000 22 O 2.809533 0.000000 23 O 4.384259 4.451501 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 -0.466679 -0.917524 1.399154 2 6 0 -0.584599 -1.454852 -0.036984 3 6 0 -1.477339 0.958537 0.127703 4 6 0 -1.055126 0.516019 1.562570 5 1 0 -0.956671 -1.651415 2.063330 6 1 0 0.584386 -0.880192 1.725588 7 1 0 -1.553344 1.371456 2.055763 8 1 0 -0.059581 1.052960 1.671859 9 6 0 -1.967318 -1.263428 -0.549687 10 6 0 -2.411880 -0.006903 -0.474671 11 1 0 -1.795909 1.995505 0.029490 12 1 0 -0.294564 -2.521176 -0.020365 13 1 0 -2.544376 -2.102773 -0.920037 14 1 0 -3.400702 0.309112 -0.794070 15 6 0 1.674421 -0.690986 -0.145205 16 8 0 1.718825 0.616286 0.314953 17 6 0 0.759156 1.390620 -0.354877 18 6 0 0.014752 0.548842 -1.324914 19 6 0 0.517740 -0.867503 -1.132881 20 1 0 0.071647 1.003571 -2.311027 21 1 0 0.889390 -1.348741 -2.039349 22 8 0 2.468552 -1.497771 0.279597 23 8 0 0.692743 2.568329 -0.079852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2382060 0.9906125 0.7582177 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 480.6222216220 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.006281 0.001891 0.010155 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) = 0.380563305289E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0008 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 0.036139226 -0.027463480 0.004354338 2 6 -0.012574876 0.026050906 -0.033313231 3 6 0.031450073 0.037572899 -0.025644635 4 6 -0.079774514 -0.001855940 -0.090912276 5 1 0.010870814 0.002399342 0.004836673 6 1 -0.009730859 0.003286875 0.008746862 7 1 0.043522386 0.020838113 0.036617948 8 1 -0.010637761 -0.003012819 0.012232843 9 6 -0.010257464 0.009831390 0.006185683 10 6 -0.004485654 -0.014123365 0.007395261 11 1 -0.013565386 -0.008815302 -0.005047356 12 1 0.005180043 0.012886697 0.003621227 13 1 0.002751834 0.006631188 -0.004183934 14 1 0.004048022 -0.005674929 -0.004749132 15 6 0.002854134 -0.012007511 -0.030362186 16 8 -0.018117963 -0.003715714 0.015179131 17 6 -0.018445273 0.026603330 -0.027620849 18 6 -0.004510232 -0.018015002 0.048605051 19 6 0.035626291 -0.048298489 0.063616477 20 1 0.022372064 -0.004774405 -0.011218592 21 1 0.018016927 0.012721422 -0.005686428 22 8 -0.016864657 0.016935224 0.014923947 23 8 -0.013867177 -0.028000427 0.012423177 ------------------------------------------------------------------- Cartesian Forces: Max 0.090912276 RMS 0.025264259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047103046 RMS 0.011954978 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 --- -0.01538 0.00660 0.00816 0.01041 0.01088 Eigenvalues --- 0.01305 0.01374 0.01547 0.01779 0.02191 Eigenvalues --- 0.02270 0.02963 0.03129 0.03491 0.03833 Eigenvalues --- 0.04001 0.04176 0.04512 0.04645 0.04813 Eigenvalues --- 0.04985 0.05941 0.06151 0.06210 0.06392 Eigenvalues --- 0.07198 0.08260 0.08844 0.09028 0.10463 Eigenvalues --- 0.10649 0.12358 0.12991 0.13504 0.14325 Eigenvalues --- 0.16248 0.17870 0.19528 0.20632 0.21560 Eigenvalues --- 0.23566 0.29500 0.31114 0.31783 0.32492 Eigenvalues --- 0.36045 0.37196 0.37478 0.37519 0.38613 Eigenvalues --- 0.39434 0.39859 0.40371 0.41649 0.41774 Eigenvalues --- 0.42722 0.44291 0.44584 0.57342 0.64175 Eigenvalues --- 0.77412 1.34747 1.35969 Eigenvectors required to have negative eigenvalues: R11 R7 A37 D32 A17 1 0.72406 0.16886 -0.15954 -0.14975 -0.13459 D33 D31 D78 D21 D76 1 -0.12553 -0.12409 -0.12257 -0.12102 0.11433 RFO step: Lambda0=4.957304213D-02 Lambda=-9.50842037D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.03389377 RMS(Int)= 0.00209250 Iteration 2 RMS(Cart)= 0.00292333 RMS(Int)= 0.00044575 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00044574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90620 -0.00578 0.00000 -0.00636 -0.00628 2.89992 R2 2.94459 -0.01932 0.00000 -0.01873 -0.01860 2.92599 R3 2.08711 0.01112 0.00000 0.00891 0.00891 2.09602 R4 2.08101 0.01288 0.00000 0.01128 0.01128 2.09229 R5 2.81018 -0.00837 0.00000 -0.01024 -0.01037 2.79981 R6 2.08851 0.01311 0.00000 0.01118 0.01118 2.09968 R7 3.14008 -0.02750 0.00000 -0.01319 -0.01293 3.12716 R8 2.94757 -0.01262 0.00000 -0.05497 -0.05498 2.89259 R9 2.78265 -0.00775 0.00000 -0.02037 -0.01990 2.76274 R10 2.05836 0.00916 0.00000 0.00374 0.00374 2.06210 R11 4.01062 -0.02870 0.00000 0.22039 0.21988 4.23051 R12 2.09004 0.00744 0.00000 0.00667 0.00667 2.09671 R13 2.14745 0.01316 0.00000 0.01152 0.01152 2.15897 R14 2.52271 0.00951 0.00000 0.00848 0.00888 2.53159 R15 2.04812 0.00763 0.00000 0.00636 0.00636 2.05448 R16 2.05246 0.00786 0.00000 0.00758 0.00758 2.06004 R17 2.62030 0.00268 0.00000 0.00081 0.00057 2.62087 R18 2.89355 0.01158 0.00000 0.00237 0.00235 2.89590 R19 2.28493 0.02703 0.00000 0.00796 0.00796 2.29289 R20 2.65184 0.00383 0.00000 0.01203 0.01189 2.66373 R21 2.80527 0.02070 0.00000 -0.01898 -0.01884 2.78643 R22 2.28887 0.03197 0.00000 0.00976 0.00976 2.29863 R23 2.86336 0.00969 0.00000 -0.01412 -0.01431 2.84905 R24 2.05488 0.00602 0.00000 0.00153 0.00153 2.05642 R25 2.06266 0.00607 0.00000 0.00611 0.00611 2.06876 A1 1.97188 -0.00634 0.00000 -0.00136 -0.00175 1.97013 A2 1.87066 0.00210 0.00000 0.00421 0.00437 1.87502 A3 1.94104 0.00386 0.00000 0.00016 0.00023 1.94127 A4 1.96136 0.00389 0.00000 -0.00056 -0.00065 1.96071 A5 1.87357 -0.00233 0.00000 -0.00127 -0.00093 1.87263 A6 1.84181 -0.00066 0.00000 -0.00121 -0.00127 1.84054 A7 1.92653 0.00268 0.00000 0.01099 0.01009 1.93662 A8 1.87857 0.00203 0.00000 -0.00065 -0.00050 1.87807 A9 2.02808 -0.00409 0.00000 -0.00186 -0.00129 2.02679 A10 1.95346 -0.00425 0.00000 -0.00337 -0.00299 1.95047 A11 1.92192 -0.00524 0.00000 -0.00796 -0.00769 1.91423 A12 1.74859 0.00922 0.00000 0.00169 0.00132 1.74991 A13 1.94132 -0.00162 0.00000 0.03795 0.03549 1.97680 A14 2.01773 0.00836 0.00000 0.03558 0.03387 2.05160 A15 1.96553 -0.00789 0.00000 -0.04287 -0.04209 1.92343 A16 1.98414 -0.00253 0.00000 0.01505 0.01276 1.99690 A17 1.61044 0.00529 0.00000 -0.04885 -0.04815 1.56229 A18 1.90465 -0.00313 0.00000 -0.01827 -0.01776 1.88689 A19 1.84082 0.01518 0.00000 0.03313 0.03263 1.87345 A20 1.68499 0.00486 0.00000 0.01720 0.01670 1.70169 A21 1.63970 0.03192 0.00000 0.06026 0.06044 1.70013 A22 1.76355 0.00733 0.00000 0.01184 0.01135 1.77490 A23 1.55709 0.01031 0.00000 0.02162 0.02092 1.57801 A24 1.99482 0.00019 0.00000 0.00694 0.00625 2.00107 A25 2.10969 -0.00273 0.00000 -0.00346 -0.00313 2.10656 A26 2.17831 0.00251 0.00000 -0.00326 -0.00293 2.17538 A27 2.01391 -0.00144 0.00000 0.01294 0.01279 2.02670 A28 2.10289 -0.00093 0.00000 -0.00619 -0.00612 2.09677 A29 2.16581 0.00240 0.00000 -0.00654 -0.00648 2.15934 A30 1.92510 0.01070 0.00000 0.00203 0.00197 1.92707 A31 2.08454 -0.01393 0.00000 -0.01032 -0.01029 2.07425 A32 2.27291 0.00343 0.00000 0.00829 0.00832 2.28123 A33 1.91763 -0.00889 0.00000 -0.01026 -0.01049 1.90714 A34 1.91978 0.00761 0.00000 0.00106 0.00120 1.92098 A35 2.05516 -0.01529 0.00000 -0.02256 -0.02272 2.03244 A36 2.30803 0.00769 0.00000 0.02109 0.02091 2.32894 A37 1.36518 0.03631 0.00000 -0.01965 -0.01926 1.34592 A38 1.90401 -0.01017 0.00000 -0.03712 -0.03748 1.86653 A39 2.18554 -0.01247 0.00000 -0.00466 -0.00431 2.18123 A40 1.85539 -0.00582 0.00000 0.00725 0.00668 1.86208 A41 1.90627 -0.01182 0.00000 0.01020 0.00950 1.91577 A42 2.08111 0.01269 0.00000 0.03461 0.03435 2.11546 A43 1.68753 0.02811 0.00000 0.02457 0.02444 1.71197 A44 1.76580 0.01347 0.00000 0.02516 0.02493 1.79073 A45 2.23667 -0.02730 0.00000 -0.05122 -0.05095 2.18572 A46 1.79749 -0.00369 0.00000 -0.00486 -0.00490 1.79259 A47 1.90636 -0.00908 0.00000 0.00600 0.00616 1.91251 A48 2.00413 0.00466 0.00000 0.00871 0.00862 2.01275 A49 3.48052 0.04710 0.00000 0.09339 0.09306 3.57358 A50 2.96674 -0.02851 0.00000 -0.06493 -0.06521 2.90153 D1 -0.85028 -0.00449 0.00000 0.00093 0.00126 -0.84902 D2 -2.98686 -0.00221 0.00000 -0.00124 -0.00094 -2.98780 D3 1.35377 -0.01274 0.00000 -0.00191 -0.00155 1.35222 D4 1.31969 -0.00223 0.00000 0.00238 0.00244 1.32213 D5 -0.81689 0.00006 0.00000 0.00020 0.00023 -0.81666 D6 -2.75945 -0.01048 0.00000 -0.00047 -0.00038 -2.75982 D7 -2.95860 0.00020 0.00000 0.00342 0.00354 -2.95507 D8 1.18800 0.00248 0.00000 0.00124 0.00134 1.18934 D9 -0.75456 -0.00805 0.00000 0.00057 0.00072 -0.75383 D10 -0.07442 0.00754 0.00000 0.04795 0.04806 -0.02636 D11 -1.87915 -0.00448 0.00000 0.02402 0.02387 -1.85529 D12 -2.19392 0.00657 0.00000 0.04384 0.04410 -2.14981 D13 2.28454 -0.00546 0.00000 0.01991 0.01991 2.30445 D14 2.07186 0.00666 0.00000 0.04637 0.04656 2.11841 D15 0.26712 -0.00537 0.00000 0.02245 0.02237 0.28949 D16 0.94694 -0.00300 0.00000 -0.03010 -0.03013 0.91681 D17 -2.16703 -0.00201 0.00000 -0.03859 -0.03844 -2.20546 D18 3.03894 -0.00143 0.00000 -0.02569 -0.02590 3.01303 D19 -0.07504 -0.00043 0.00000 -0.03418 -0.03421 -0.10924 D20 -1.31537 0.00442 0.00000 -0.02999 -0.03024 -1.34561 D21 1.85384 0.00542 0.00000 -0.03848 -0.03854 1.81530 D22 0.56641 0.00984 0.00000 -0.02448 -0.02395 0.54246 D23 -1.26102 0.00472 0.00000 -0.02958 -0.02976 -1.29078 D24 2.67675 0.00818 0.00000 -0.02289 -0.02278 2.65398 D25 2.77277 0.00558 0.00000 -0.01782 -0.01785 2.75492 D26 0.94534 0.00046 0.00000 -0.02292 -0.02366 0.92168 D27 -1.40007 0.00392 0.00000 -0.01624 -0.01668 -1.41675 D28 -1.45050 0.00337 0.00000 -0.02396 -0.02362 -1.47411 D29 3.00526 -0.00175 0.00000 -0.02906 -0.02943 2.97583 D30 0.65985 0.00171 0.00000 -0.02238 -0.02244 0.63740 D31 0.97651 -0.00871 0.00000 -0.07726 -0.07829 0.89823 D32 -1.99023 0.01980 0.00000 -0.01234 -0.01307 -2.00330 D33 2.72269 0.00254 0.00000 -0.04699 -0.04796 2.67473 D34 -3.00967 -0.00609 0.00000 0.01572 0.01629 -2.99338 D35 0.30678 0.02242 0.00000 0.08065 0.08150 0.38828 D36 -1.26349 0.00515 0.00000 0.04599 0.04662 -1.21688 D37 -0.80370 -0.01034 0.00000 -0.01775 -0.01776 -0.82146 D38 2.51274 0.01817 0.00000 0.04718 0.04745 2.56019 D39 0.94247 0.00091 0.00000 0.01253 0.01257 0.95504 D40 -0.99187 0.00796 0.00000 0.06362 0.06420 -0.92768 D41 2.11488 0.00875 0.00000 0.07010 0.07066 2.18554 D42 2.97725 -0.00014 0.00000 -0.03760 -0.03756 2.93969 D43 -0.19918 0.00065 0.00000 -0.03112 -0.03110 -0.23028 D44 1.02152 0.00131 0.00000 0.00334 0.00308 1.02460 D45 -2.15491 0.00210 0.00000 0.00982 0.00954 -2.14537 D46 -0.98783 -0.00349 0.00000 -0.02567 -0.02584 -1.01367 D47 0.81640 0.00276 0.00000 -0.01905 -0.01868 0.79771 D48 -2.82623 -0.01381 0.00000 -0.02500 -0.02472 -2.85095 D49 -2.98009 -0.00239 0.00000 -0.03467 -0.03531 -3.01541 D50 -1.17587 0.00386 0.00000 -0.02804 -0.02816 -1.20402 D51 1.46469 -0.01271 0.00000 -0.03399 -0.03419 1.43049 D52 1.27754 -0.00113 0.00000 -0.02721 -0.02738 1.25016 D53 3.08177 0.00512 0.00000 -0.02059 -0.02023 3.06154 D54 -0.56086 -0.01145 0.00000 -0.02653 -0.02627 -0.58713 D55 -0.02478 0.00478 0.00000 -0.00912 -0.00891 -0.03369 D56 -3.13012 0.00403 0.00000 -0.01589 -0.01565 3.13741 D57 3.08794 0.00364 0.00000 -0.00024 -0.00023 3.08771 D58 -0.01740 0.00289 0.00000 -0.00702 -0.00697 -0.02437 D59 -0.08559 -0.00060 0.00000 -0.00873 -0.00878 -0.09437 D60 3.09044 -0.00588 0.00000 -0.00907 -0.00902 3.08142 D61 -1.67319 -0.01955 0.00000 -0.00391 -0.00362 -1.67681 D62 0.12688 0.00126 0.00000 0.02793 0.02800 0.15487 D63 2.26433 0.00014 0.00000 0.03835 0.03839 2.30272 D64 1.42911 -0.01394 0.00000 -0.00402 -0.00385 1.42526 D65 -3.05400 0.00687 0.00000 0.02781 0.02776 -3.02624 D66 -0.91655 0.00574 0.00000 0.03824 0.03815 -0.87839 D67 0.00527 -0.00022 0.00000 -0.01503 -0.01501 -0.00974 D68 -3.11674 -0.00021 0.00000 0.00359 0.00315 -3.11359 D69 1.93819 -0.00058 0.00000 -0.01178 -0.01205 1.92614 D70 0.07618 0.00052 0.00000 0.03291 0.03315 0.10933 D71 -2.19037 -0.00339 0.00000 -0.02242 -0.02230 -2.21267 D72 -1.22681 -0.00094 0.00000 -0.03477 -0.03518 -1.26199 D73 -3.08881 0.00016 0.00000 0.00993 0.01002 -3.07880 D74 0.92782 -0.00375 0.00000 -0.04540 -0.04543 0.88239 D75 0.17489 -0.00269 0.00000 0.02463 0.02433 0.19921 D76 -1.56410 -0.03503 0.00000 -0.00683 -0.00702 -1.57111 D77 2.64869 -0.02397 0.00000 -0.01544 -0.01576 2.63293 D78 1.62151 0.03243 0.00000 -0.00382 -0.00411 1.61740 D79 -0.11747 0.00009 0.00000 -0.03528 -0.03545 -0.15292 D80 -2.18787 0.01115 0.00000 -0.04389 -0.04420 -2.23206 D81 -2.50028 0.02056 0.00000 0.04151 0.04181 -2.45847 D82 2.04392 -0.01179 0.00000 0.01005 0.01047 2.05438 D83 -0.02648 -0.00073 0.00000 0.00144 0.00172 -0.02476 Item Value Threshold Converged? Maximum Force 0.047103 0.000450 NO RMS Force 0.011955 0.000300 NO Maximum Displacement 0.196816 0.001800 NO RMS Displacement 0.035141 0.001200 NO Predicted change in Energy=-1.417630D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401625 0.751471 1.253467 2 6 0 1.498327 1.296964 -0.177618 3 6 0 1.773648 -1.289399 -0.106577 4 6 0 1.584812 -0.784309 1.325990 5 1 0 2.148899 1.294655 1.867296 6 1 0 0.419552 0.987583 1.706961 7 1 0 1.917093 -1.705544 1.847503 8 1 0 0.492990 -1.055472 1.525100 9 6 0 2.697326 0.766041 -0.867291 10 6 0 2.812136 -0.568429 -0.840834 11 1 0 1.776395 -2.369079 -0.264793 12 1 0 1.517227 2.406081 -0.113941 13 1 0 3.414833 1.438972 -1.330227 14 1 0 3.633725 -1.114476 -1.304732 15 6 0 -0.900535 1.140002 -0.031776 16 8 0 -1.241567 -0.138865 0.382596 17 6 0 -0.585253 -1.082695 -0.433101 18 6 0 0.226025 -0.392710 -1.452878 19 6 0 0.164248 1.079148 -1.132194 20 1 0 -0.031661 -0.765518 -2.442226 21 1 0 -0.130046 1.727574 -1.963696 22 8 0 -1.420735 2.090492 0.514275 23 8 0 -0.817472 -2.253931 -0.201005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534574 0.000000 3 C 2.480579 2.601946 0.000000 4 C 1.548367 2.569050 1.530693 0.000000 5 H 1.109168 2.145908 3.273274 2.221103 0.000000 6 H 1.107191 2.193425 3.210474 2.154663 1.763701 7 H 2.579828 3.645756 2.003042 1.109532 3.009206 8 H 2.040698 3.073095 2.087385 1.142475 2.895208 9 C 2.485290 1.481596 2.378381 2.907190 2.838692 10 C 2.849171 2.376055 1.461981 2.499611 3.353347 11 H 3.490473 3.677607 1.091214 2.253617 4.255292 12 H 2.149628 1.111103 3.704372 3.500937 2.357876 13 H 3.346810 2.240908 3.410985 3.917582 3.442030 14 H 3.874069 3.412529 2.219473 3.350784 4.250927 15 C 2.665097 2.408412 3.613702 3.423952 3.595753 16 O 2.921914 3.143640 3.264130 3.048772 3.969203 17 C 3.186905 3.173225 2.390348 2.809381 4.291761 18 C 3.164726 2.469827 2.238687 3.117974 4.191444 19 C 2.707369 1.654819 3.041722 3.396048 3.603085 20 H 4.244256 3.423908 2.998142 4.100341 5.250823 21 H 3.694446 2.455015 4.021825 4.480216 4.478561 22 O 3.210155 3.103116 4.691823 4.237532 3.899527 23 O 4.009030 4.239378 2.766432 3.203509 5.066526 6 7 8 9 10 6 H 0.000000 7 H 3.084691 0.000000 8 H 2.052448 1.598314 0.000000 9 C 3.444431 3.753345 3.728343 0.000000 10 C 3.825819 3.053079 3.348626 1.339660 0.000000 11 H 4.122623 2.218528 2.564451 3.322663 2.155673 12 H 2.555917 4.573031 3.964576 2.156363 3.324585 13 H 4.289519 4.714782 4.786681 1.087182 2.152303 14 H 4.880559 3.637688 4.227960 2.145820 1.090128 15 C 2.188394 4.423556 3.030822 3.712483 4.166201 16 O 2.404610 3.818058 2.270280 4.230361 4.256033 17 C 3.142539 3.442504 2.235599 3.792317 3.460198 18 C 3.453585 3.933924 3.062496 2.791585 2.663352 19 C 2.852081 4.439095 3.424308 2.566065 3.132205 20 H 4.526888 4.804484 4.012357 3.503350 3.269630 21 H 3.784623 5.522890 4.506131 3.181302 3.897292 22 O 2.454703 5.227665 3.818534 4.541071 5.179129 23 O 3.959542 3.460485 2.476500 4.681663 4.052697 11 12 13 14 15 11 H 0.000000 12 H 4.784566 0.000000 13 H 4.280290 2.452664 0.000000 14 H 2.470866 4.276899 2.562940 0.000000 15 C 4.419717 2.730436 4.516388 5.221360 0.000000 16 O 3.808026 3.786059 5.206285 5.250464 1.386906 17 C 2.694530 4.085810 4.812934 4.308194 2.280536 18 C 2.778710 3.360533 3.679484 3.486448 2.374421 19 C 3.904058 2.151311 3.276430 4.108409 1.532444 20 H 3.252951 4.228357 4.239651 3.853664 3.193152 21 H 4.827355 2.568165 3.612582 4.762086 2.161298 22 O 5.542234 3.020906 5.216262 6.255252 1.213347 23 O 2.597205 5.212879 5.729318 4.725435 3.399164 16 17 18 19 20 16 O 0.000000 17 C 1.409583 0.000000 18 C 2.363732 1.474516 0.000000 19 C 2.398846 2.392498 1.507654 0.000000 20 H 3.136270 2.107997 1.088208 2.270981 0.000000 21 H 3.197525 3.232267 2.209825 1.094743 2.540508 22 O 2.240418 3.415357 3.570407 2.499170 4.339034 23 O 2.234714 1.216383 2.473907 3.597263 2.802846 21 22 23 21 H 0.000000 22 O 2.817433 0.000000 23 O 4.408176 4.444047 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 -0.500715 -0.955370 1.382691 2 6 0 -0.613334 -1.451572 -0.065072 3 6 0 -1.512004 0.975914 0.199176 4 6 0 -1.050031 0.479900 1.571609 5 1 0 -1.019055 -1.693546 2.028194 6 1 0 0.552334 -0.952430 1.724673 7 1 0 -1.541942 1.265947 2.180883 8 1 0 -0.044617 1.010854 1.683336 9 6 0 -1.973864 -1.215326 -0.601980 10 6 0 -2.412419 0.044467 -0.478355 11 1 0 -1.799470 2.024985 0.112210 12 1 0 -0.349633 -2.530908 -0.071872 13 1 0 -2.547833 -2.029565 -1.037340 14 1 0 -3.388943 0.382169 -0.825825 15 6 0 1.672943 -0.697842 -0.137715 16 8 0 1.728977 0.608615 0.324389 17 6 0 0.774886 1.386342 -0.362470 18 6 0 0.054646 0.553489 -1.343187 19 6 0 0.513755 -0.866018 -1.125838 20 1 0 0.103282 1.017540 -2.326288 21 1 0 0.867925 -1.385952 -2.021770 22 8 0 2.468483 -1.506017 0.293771 23 8 0 0.733137 2.568276 -0.078079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2329363 0.9787319 0.7543196 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 479.4962361531 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.007039 0.002582 0.005133 Ang= -1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.241575894918E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 0.030753341 -0.022899676 0.006848524 2 6 -0.016514518 0.028348446 -0.031070660 3 6 0.024278066 0.032837722 -0.027358113 4 6 -0.073410147 -0.008701049 -0.074509999 5 1 0.008653378 0.001004681 0.003034518 6 1 -0.006761970 0.003394398 0.006570357 7 1 0.037159725 0.024109724 0.030171846 8 1 -0.007654962 -0.003041283 0.009424552 9 6 -0.005637218 0.006839848 0.006082731 10 6 -0.001345404 -0.010766436 0.005714417 11 1 -0.013264684 -0.007015561 -0.003206807 12 1 0.004962540 0.009353519 0.003367648 13 1 0.001394594 0.004718441 -0.003728477 14 1 0.002153087 -0.004249961 -0.004281251 15 6 0.001093374 -0.005667756 -0.022863166 16 8 -0.012943444 -0.002753400 0.011203499 17 6 -0.017695461 0.016940350 -0.021111623 18 6 -0.003634518 -0.017910767 0.043959831 19 6 0.031204581 -0.044000665 0.056318062 20 1 0.022088664 -0.002446126 -0.009824723 21 1 0.016569848 0.010269379 -0.003885669 22 8 -0.012396219 0.010772509 0.010197917 23 8 -0.009052654 -0.019136336 0.008946586 ------------------------------------------------------------------- Cartesian Forces: Max 0.074509999 RMS 0.021885094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039832931 RMS 0.010020676 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 --- -0.01327 0.00659 0.00789 0.01040 0.01069 Eigenvalues --- 0.01304 0.01374 0.01539 0.01722 0.02172 Eigenvalues --- 0.02262 0.02960 0.03117 0.03516 0.03838 Eigenvalues --- 0.04039 0.04170 0.04516 0.04624 0.04961 Eigenvalues --- 0.05104 0.05921 0.06136 0.06297 0.06333 Eigenvalues --- 0.07166 0.08253 0.08809 0.08913 0.10462 Eigenvalues --- 0.10647 0.12284 0.12962 0.13472 0.14315 Eigenvalues --- 0.16213 0.17847 0.19475 0.20616 0.21515 Eigenvalues --- 0.23613 0.29455 0.31059 0.31753 0.32486 Eigenvalues --- 0.36020 0.37182 0.37475 0.37515 0.38603 Eigenvalues --- 0.39428 0.39865 0.40370 0.41646 0.41768 Eigenvalues --- 0.42689 0.44269 0.44568 0.57262 0.64015 Eigenvalues --- 0.77258 1.34746 1.35964 Eigenvectors required to have negative eigenvalues: R11 D32 A37 R7 D31 1 -0.70211 0.16418 0.15695 -0.14310 0.13525 D33 A17 D41 D78 D21 1 0.13340 0.13012 -0.12606 0.12388 0.12041 RFO step: Lambda0=4.773341172D-02 Lambda=-7.94253189D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.03825506 RMS(Int)= 0.00243803 Iteration 2 RMS(Cart)= 0.00360958 RMS(Int)= 0.00050291 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00050290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89992 -0.00447 0.00000 -0.00477 -0.00489 2.89504 R2 2.92599 -0.01559 0.00000 -0.02465 -0.02471 2.90128 R3 2.09602 0.00800 0.00000 0.00804 0.00804 2.10407 R4 2.09229 0.00941 0.00000 0.01028 0.01028 2.10256 R5 2.79981 -0.00506 0.00000 -0.00851 -0.00844 2.79137 R6 2.09968 0.00961 0.00000 0.01050 0.01050 2.11019 R7 3.12716 -0.02728 0.00000 -0.03396 -0.03376 3.09340 R8 2.89259 -0.00816 0.00000 -0.00725 -0.00717 2.88542 R9 2.76274 -0.00542 0.00000 -0.02625 -0.02587 2.73688 R10 2.06210 0.00737 0.00000 0.00295 0.00295 2.06505 R11 4.23051 -0.03073 0.00000 0.22696 0.22654 4.45704 R12 2.09671 0.00529 0.00000 0.00391 0.00391 2.10062 R13 2.15897 0.00968 0.00000 0.00833 0.00833 2.16729 R14 2.53159 0.00685 0.00000 0.00898 0.00949 2.54108 R15 2.05448 0.00543 0.00000 0.00553 0.00553 2.06000 R16 2.06004 0.00557 0.00000 0.00710 0.00710 2.06714 R17 2.62087 0.00243 0.00000 -0.00074 -0.00103 2.61985 R18 2.89590 0.00884 0.00000 0.00397 0.00394 2.89984 R19 2.29289 0.01834 0.00000 0.00644 0.00644 2.29933 R20 2.66373 0.00291 0.00000 0.01309 0.01293 2.67665 R21 2.78643 0.01592 0.00000 -0.01829 -0.01812 2.76831 R22 2.29863 0.02186 0.00000 0.00815 0.00815 2.30678 R23 2.84905 0.00806 0.00000 -0.01312 -0.01320 2.83585 R24 2.05642 0.00454 0.00000 0.00053 0.00053 2.05694 R25 2.06876 0.00458 0.00000 0.00598 0.00598 2.07474 A1 1.97013 -0.00560 0.00000 0.00328 0.00255 1.97268 A2 1.87502 0.00205 0.00000 0.00267 0.00281 1.87784 A3 1.94127 0.00255 0.00000 -0.00102 -0.00074 1.94054 A4 1.96071 0.00322 0.00000 -0.00197 -0.00185 1.95887 A5 1.87263 -0.00129 0.00000 -0.00145 -0.00112 1.87151 A6 1.84054 -0.00051 0.00000 -0.00194 -0.00204 1.83850 A7 1.93662 0.00256 0.00000 0.01080 0.00997 1.94659 A8 1.87807 0.00163 0.00000 -0.00387 -0.00370 1.87437 A9 2.02679 -0.00452 0.00000 -0.00188 -0.00146 2.02533 A10 1.95047 -0.00366 0.00000 -0.00594 -0.00559 1.94488 A11 1.91423 -0.00445 0.00000 -0.00709 -0.00680 1.90744 A12 1.74991 0.00882 0.00000 0.00692 0.00664 1.75655 A13 1.97680 -0.00125 0.00000 0.03433 0.03110 2.00791 A14 2.05160 0.00626 0.00000 0.02927 0.02692 2.07852 A15 1.92343 -0.00733 0.00000 -0.05224 -0.05130 1.87213 A16 1.99690 -0.00177 0.00000 0.02164 0.01950 2.01640 A17 1.56229 0.00479 0.00000 -0.05140 -0.05069 1.51160 A18 1.88689 -0.00220 0.00000 -0.01362 -0.01303 1.87386 A19 1.87345 0.01247 0.00000 0.02796 0.02736 1.90080 A20 1.70169 0.00450 0.00000 0.02500 0.02478 1.72647 A21 1.70013 0.02737 0.00000 0.03955 0.03982 1.73995 A22 1.77490 0.00573 0.00000 0.00702 0.00634 1.78123 A23 1.57801 0.00881 0.00000 0.02635 0.02601 1.60402 A24 2.00107 0.00032 0.00000 0.00885 0.00831 2.00938 A25 2.10656 -0.00215 0.00000 -0.00330 -0.00309 2.10347 A26 2.17538 0.00183 0.00000 -0.00525 -0.00505 2.17033 A27 2.02670 -0.00158 0.00000 0.01509 0.01485 2.04156 A28 2.09677 -0.00054 0.00000 -0.00637 -0.00627 2.09049 A29 2.15934 0.00214 0.00000 -0.00844 -0.00835 2.15099 A30 1.92707 0.00846 0.00000 0.00167 0.00155 1.92862 A31 2.07425 -0.01069 0.00000 -0.00818 -0.00813 2.06613 A32 2.28123 0.00238 0.00000 0.00652 0.00658 2.28781 A33 1.90714 -0.00623 0.00000 -0.00879 -0.00912 1.89802 A34 1.92098 0.00479 0.00000 -0.00198 -0.00184 1.91914 A35 2.03244 -0.01044 0.00000 -0.02114 -0.02131 2.01113 A36 2.32894 0.00567 0.00000 0.02223 0.02202 2.35096 A37 1.34592 0.02903 0.00000 -0.02482 -0.02432 1.32159 A38 1.86653 -0.00783 0.00000 -0.04205 -0.04234 1.82420 A39 2.18123 -0.01086 0.00000 -0.00354 -0.00314 2.17810 A40 1.86208 -0.00337 0.00000 0.00837 0.00755 1.86963 A41 1.91577 -0.00881 0.00000 0.01397 0.01308 1.92885 A42 2.11546 0.00975 0.00000 0.03575 0.03523 2.15069 A43 1.71197 0.02316 0.00000 0.03048 0.03035 1.74232 A44 1.79073 0.01184 0.00000 0.03162 0.03129 1.82202 A45 2.18572 -0.02347 0.00000 -0.06073 -0.06039 2.12533 A46 1.79259 -0.00382 0.00000 -0.00767 -0.00786 1.78473 A47 1.91251 -0.00632 0.00000 0.00670 0.00696 1.91947 A48 2.01275 0.00367 0.00000 0.00929 0.00927 2.02202 A49 3.57358 0.03983 0.00000 0.06752 0.06717 3.64076 A50 2.90153 -0.02606 0.00000 -0.07385 -0.07407 2.82746 D1 -0.84902 -0.00361 0.00000 -0.00097 -0.00078 -0.84980 D2 -2.98780 -0.00174 0.00000 0.00222 0.00240 -2.98540 D3 1.35222 -0.01128 0.00000 -0.00281 -0.00261 1.34961 D4 1.32213 -0.00176 0.00000 0.00066 0.00063 1.32275 D5 -0.81666 0.00011 0.00000 0.00385 0.00381 -0.81285 D6 -2.75982 -0.00943 0.00000 -0.00118 -0.00120 -2.76102 D7 -2.95507 0.00014 0.00000 -0.00066 -0.00058 -2.95565 D8 1.18934 0.00202 0.00000 0.00253 0.00260 1.19193 D9 -0.75383 -0.00753 0.00000 -0.00250 -0.00241 -0.75624 D10 -0.02636 0.00703 0.00000 0.05780 0.05772 0.03136 D11 -1.85529 -0.00344 0.00000 0.03523 0.03491 -1.82038 D12 -2.14981 0.00607 0.00000 0.05332 0.05351 -2.09630 D13 2.30445 -0.00439 0.00000 0.03075 0.03069 2.33514 D14 2.11841 0.00573 0.00000 0.05760 0.05764 2.17605 D15 0.28949 -0.00473 0.00000 0.03503 0.03482 0.32431 D16 0.91681 -0.00240 0.00000 -0.02635 -0.02644 0.89037 D17 -2.20546 -0.00208 0.00000 -0.04268 -0.04265 -2.24811 D18 3.01303 -0.00106 0.00000 -0.02789 -0.02813 2.98491 D19 -0.10924 -0.00073 0.00000 -0.04422 -0.04434 -0.15358 D20 -1.34561 0.00511 0.00000 -0.02668 -0.02687 -1.37248 D21 1.81530 0.00544 0.00000 -0.04301 -0.04308 1.77222 D22 0.54246 0.00857 0.00000 -0.03322 -0.03259 0.50988 D23 -1.29078 0.00387 0.00000 -0.03998 -0.04032 -1.33110 D24 2.65398 0.00720 0.00000 -0.03222 -0.03212 2.62185 D25 2.75492 0.00452 0.00000 -0.02610 -0.02600 2.72892 D26 0.92168 -0.00018 0.00000 -0.03285 -0.03374 0.88794 D27 -1.41675 0.00315 0.00000 -0.02510 -0.02554 -1.44229 D28 -1.47411 0.00303 0.00000 -0.03214 -0.03171 -1.50582 D29 2.97583 -0.00167 0.00000 -0.03890 -0.03944 2.93639 D30 0.63740 0.00166 0.00000 -0.03114 -0.03124 0.60616 D31 0.89823 -0.00812 0.00000 -0.09278 -0.09380 0.80443 D32 -2.00330 0.01793 0.00000 -0.01893 -0.01973 -2.02303 D33 2.67473 0.00228 0.00000 -0.05542 -0.05637 2.61836 D34 -2.99338 -0.00510 0.00000 0.01966 0.02004 -2.97333 D35 0.38828 0.02095 0.00000 0.09351 0.09411 0.48239 D36 -1.21688 0.00530 0.00000 0.05702 0.05748 -1.15940 D37 -0.82146 -0.00960 0.00000 -0.02190 -0.02182 -0.84328 D38 2.56019 0.01646 0.00000 0.05195 0.05225 2.61245 D39 0.95504 0.00080 0.00000 0.01547 0.01561 0.97065 D40 -0.92768 0.00699 0.00000 0.07768 0.07820 -0.84947 D41 2.18554 0.00788 0.00000 0.08835 0.08888 2.27442 D42 2.93969 0.00050 0.00000 -0.03425 -0.03453 2.90516 D43 -0.23028 0.00139 0.00000 -0.02357 -0.02385 -0.25413 D44 1.02460 0.00092 0.00000 0.00215 0.00191 1.02651 D45 -2.14537 0.00180 0.00000 0.01283 0.01260 -2.13278 D46 -1.01367 -0.00245 0.00000 -0.03110 -0.03122 -1.04488 D47 0.79771 0.00272 0.00000 -0.02189 -0.02128 0.77643 D48 -2.85095 -0.01143 0.00000 -0.03187 -0.03140 -2.88235 D49 -3.01541 -0.00185 0.00000 -0.03912 -0.03996 -3.05537 D50 -1.20402 0.00332 0.00000 -0.02991 -0.03003 -1.23405 D51 1.43049 -0.01083 0.00000 -0.03989 -0.04014 1.39035 D52 1.25016 -0.00136 0.00000 -0.04167 -0.04189 1.20827 D53 3.06154 0.00380 0.00000 -0.03246 -0.03196 3.02958 D54 -0.58713 -0.01034 0.00000 -0.04244 -0.04207 -0.62920 D55 -0.03369 0.00400 0.00000 -0.01136 -0.01129 -0.04498 D56 3.13741 0.00312 0.00000 -0.02252 -0.02243 3.11498 D57 3.08771 0.00360 0.00000 0.00574 0.00566 3.09337 D58 -0.02437 0.00273 0.00000 -0.00542 -0.00548 -0.02986 D59 -0.09437 -0.00114 0.00000 -0.01549 -0.01553 -0.10990 D60 3.08142 -0.00523 0.00000 -0.01585 -0.01578 3.06564 D61 -1.67681 -0.01628 0.00000 -0.00103 -0.00065 -1.67746 D62 0.15487 0.00160 0.00000 0.03872 0.03877 0.19364 D63 2.30272 0.00055 0.00000 0.04860 0.04863 2.35135 D64 1.42526 -0.01187 0.00000 -0.00101 -0.00076 1.42450 D65 -3.02624 0.00600 0.00000 0.03874 0.03865 -2.98758 D66 -0.87839 0.00496 0.00000 0.04862 0.04852 -0.82987 D67 -0.00974 0.00017 0.00000 -0.01562 -0.01557 -0.02530 D68 -3.11359 -0.00041 0.00000 0.00435 0.00389 -3.10971 D69 1.92614 0.00009 0.00000 -0.01091 -0.01116 1.91498 D70 0.10933 0.00051 0.00000 0.04110 0.04137 0.15070 D71 -2.21267 -0.00297 0.00000 -0.02218 -0.02202 -2.23468 D72 -1.26199 0.00031 0.00000 -0.03701 -0.03743 -1.29942 D73 -3.07880 0.00073 0.00000 0.01500 0.01509 -3.06371 D74 0.88239 -0.00275 0.00000 -0.04828 -0.04829 0.83410 D75 0.19921 -0.00172 0.00000 0.02789 0.02754 0.22675 D76 -1.57111 -0.02851 0.00000 -0.01106 -0.01126 -1.58238 D77 2.63293 -0.02014 0.00000 -0.01899 -0.01936 2.61357 D78 1.61740 0.02664 0.00000 -0.00742 -0.00776 1.60964 D79 -0.15292 -0.00015 0.00000 -0.04637 -0.04656 -0.19949 D80 -2.23206 0.00821 0.00000 -0.05430 -0.05466 -2.28672 D81 -2.45847 0.01876 0.00000 0.05002 0.05043 -2.40805 D82 2.05438 -0.00803 0.00000 0.01107 0.01163 2.06601 D83 -0.02476 0.00034 0.00000 0.00314 0.00353 -0.02122 Item Value Threshold Converged? Maximum Force 0.039833 0.000450 NO RMS Force 0.010021 0.000300 NO Maximum Displacement 0.188251 0.001800 NO RMS Displacement 0.039391 0.001200 NO Predicted change in Energy=-1.050945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411446 0.758962 1.256387 2 6 0 1.502114 1.291902 -0.177050 3 6 0 1.821331 -1.315978 -0.060596 4 6 0 1.569553 -0.765804 1.341306 5 1 0 2.174302 1.296136 1.864014 6 1 0 0.432707 1.015100 1.719426 7 1 0 1.926743 -1.626655 1.947120 8 1 0 0.472014 -1.048912 1.516227 9 6 0 2.679057 0.747511 -0.884404 10 6 0 2.805814 -0.590318 -0.836329 11 1 0 1.800740 -2.397061 -0.218691 12 1 0 1.541511 2.406252 -0.117010 13 1 0 3.374908 1.413344 -1.395078 14 1 0 3.613611 -1.134399 -1.334348 15 6 0 -0.913571 1.114095 -0.019737 16 8 0 -1.250655 -0.174994 0.363184 17 6 0 -0.581643 -1.091404 -0.484678 18 6 0 0.201604 -0.365010 -1.487121 19 6 0 0.170027 1.086093 -1.105928 20 1 0 -0.032489 -0.724060 -2.487665 21 1 0 -0.087438 1.787034 -1.910782 22 8 0 -1.456540 2.045580 0.544188 23 8 0 -0.823555 -2.268860 -0.272139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531988 0.000000 3 C 2.491551 2.629924 0.000000 4 C 1.535292 2.558146 1.526897 0.000000 5 H 1.113425 2.148906 3.263718 2.211457 0.000000 6 H 1.112629 2.194737 3.245101 2.146396 1.770040 7 H 2.536496 3.634609 2.034344 1.111602 2.934433 8 H 2.053889 3.067198 2.092450 1.146882 2.918560 9 C 2.487962 1.477128 2.381668 2.911170 2.847731 10 C 2.853818 2.382652 1.448293 2.510226 3.354008 11 H 3.505408 3.701264 1.092776 2.268929 4.256397 12 H 2.148650 1.116662 3.733160 3.491334 2.357379 13 H 3.363579 2.237342 3.412279 3.936470 3.475180 14 H 3.891819 3.418288 2.206283 3.387206 4.267157 15 C 2.675877 2.427323 3.658772 3.398877 3.621687 16 O 2.959201 3.165655 3.304320 3.042919 4.018339 17 C 3.229174 3.180695 2.450421 2.840401 4.337273 18 C 3.202166 2.480517 2.358565 3.167320 4.228599 19 C 2.688618 1.636956 3.096687 3.373003 3.589121 20 H 4.278110 3.429001 3.110897 4.150819 5.280930 21 H 3.651649 2.403675 4.085985 4.454063 4.427813 22 O 3.223036 3.137172 4.733950 4.206723 3.935305 23 O 4.061937 4.254033 2.819247 3.254128 5.124402 6 7 8 9 10 6 H 0.000000 7 H 3.043494 0.000000 8 H 2.074363 1.623481 0.000000 9 C 3.449293 3.770964 3.723064 0.000000 10 C 3.839386 3.097475 3.345362 1.344680 0.000000 11 H 4.155798 2.302204 2.567675 3.332109 2.157771 12 H 2.556804 4.546798 3.968557 2.152749 3.330963 13 H 4.302939 4.744372 4.792202 1.090106 2.156555 14 H 4.905510 3.722348 4.242960 2.148820 1.093884 15 C 2.201580 4.409945 2.992930 3.713356 4.172011 16 O 2.467676 3.835626 2.249629 4.224941 4.250444 17 C 3.213151 3.534422 2.261774 3.764778 3.442326 18 C 3.498579 4.044980 3.092077 2.781859 2.693734 19 C 2.838426 4.445914 3.394869 2.541445 3.135349 20 H 4.576101 4.931590 4.048604 3.476844 3.286451 21 H 3.747645 5.531148 4.483298 3.128506 3.895787 22 O 2.452005 5.186534 3.773601 4.563883 5.198216 23 O 4.040905 3.591890 2.522900 4.662794 4.038334 11 12 13 14 15 11 H 0.000000 12 H 4.811378 0.000000 13 H 4.287317 2.445541 0.000000 14 H 2.474977 4.279219 2.559622 0.000000 15 C 4.442441 2.776070 4.513554 5.222959 0.000000 16 O 3.819316 3.832703 5.197128 5.240531 1.386364 17 C 2.729695 4.108109 4.770418 4.280647 2.278282 18 C 2.880170 3.369340 3.638801 3.501012 2.363172 19 C 3.946996 2.145169 3.234497 4.103783 1.534528 20 H 3.362722 4.230406 4.168045 3.846110 3.200904 21 H 4.892345 2.500905 3.520431 4.750243 2.170574 22 O 5.561378 3.091210 5.244366 6.272767 1.216755 23 O 2.627968 5.241591 5.696202 4.701461 3.393551 16 17 18 19 20 16 O 0.000000 17 C 1.416424 0.000000 18 C 2.359829 1.464928 0.000000 19 C 2.401451 2.385886 1.500668 0.000000 20 H 3.148451 2.109138 1.088487 2.286234 0.000000 21 H 3.220799 3.250140 2.212312 1.097905 2.577093 22 O 2.237432 3.415360 3.561826 2.507831 4.346373 23 O 2.229422 1.220695 2.480278 3.596959 2.814382 21 22 23 21 H 0.000000 22 O 2.822794 0.000000 23 O 4.435909 4.436378 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 -0.525583 -1.008071 1.360524 2 6 0 -0.634330 -1.449297 -0.102514 3 6 0 -1.551457 0.986390 0.275382 4 6 0 -1.032512 0.421893 1.595781 5 1 0 -1.071648 -1.755758 1.978984 6 1 0 0.528433 -1.046540 1.714803 7 1 0 -1.519835 1.125898 2.304690 8 1 0 -0.021911 0.953450 1.702880 9 6 0 -1.973622 -1.164321 -0.656584 10 6 0 -2.409576 0.095044 -0.477405 11 1 0 -1.805282 2.047528 0.214413 12 1 0 -0.400875 -2.540630 -0.140280 13 1 0 -2.539863 -1.944754 -1.165138 14 1 0 -3.370672 0.456300 -0.854727 15 6 0 1.672506 -0.694661 -0.132961 16 8 0 1.730693 0.608965 0.335202 17 6 0 0.778846 1.387891 -0.367306 18 6 0 0.091825 0.560507 -1.362018 19 6 0 0.507170 -0.860647 -1.117450 20 1 0 0.129065 1.032511 -2.342136 21 1 0 0.839553 -1.421117 -2.001074 22 8 0 2.476888 -1.500024 0.296985 23 8 0 0.754099 2.571651 -0.070325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2265103 0.9685451 0.7521329 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 478.5151024084 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009579 0.001498 0.002815 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.138388825055E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 0.025988430 -0.017676802 0.008901772 2 6 -0.016751817 0.029500474 -0.026937768 3 6 0.014762539 0.032306551 -0.018400833 4 6 -0.063788542 -0.019525171 -0.069590039 5 1 0.006777389 -0.000063438 0.001596358 6 1 -0.004296801 0.003547906 0.004652476 7 1 0.031322977 0.025487483 0.024124106 8 1 -0.004565683 -0.002668276 0.007020683 9 6 -0.001481406 0.004966481 0.006269595 10 6 0.001678607 -0.008093687 0.004202516 11 1 -0.012226974 -0.005163876 -0.000968029 12 1 0.004680696 0.006477376 0.003083645 13 1 0.000418489 0.003183565 -0.003062914 14 1 0.000644386 -0.002991688 -0.003843452 15 6 0.000013718 -0.000667849 -0.016032272 16 8 -0.008643293 -0.001962075 0.007817520 17 6 -0.018096296 0.009750239 -0.015826557 18 6 -0.002714540 -0.018003431 0.039035506 19 6 0.024317416 -0.039802190 0.046797956 20 1 0.021394959 -0.000162869 -0.008464804 21 1 0.014089459 0.007580154 -0.002799063 22 8 -0.008778741 0.006383773 0.006311891 23 8 -0.004744972 -0.012402650 0.006111708 ------------------------------------------------------------------- Cartesian Forces: Max 0.069590039 RMS 0.019084139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033690695 RMS 0.008335772 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 --- -0.01646 0.00648 0.00863 0.01042 0.01108 Eigenvalues --- 0.01349 0.01370 0.01575 0.02099 0.02245 Eigenvalues --- 0.02252 0.02971 0.03088 0.03515 0.03819 Eigenvalues --- 0.03958 0.04160 0.04433 0.04617 0.04780 Eigenvalues --- 0.04957 0.05886 0.06108 0.06277 0.06372 Eigenvalues --- 0.07109 0.08239 0.08792 0.08850 0.10458 Eigenvalues --- 0.10642 0.12234 0.12921 0.13449 0.14288 Eigenvalues --- 0.16174 0.17812 0.19393 0.20683 0.21506 Eigenvalues --- 0.23534 0.29387 0.30979 0.31708 0.32479 Eigenvalues --- 0.35976 0.37182 0.37467 0.37509 0.38586 Eigenvalues --- 0.39416 0.39851 0.40364 0.41641 0.41756 Eigenvalues --- 0.42636 0.44232 0.44542 0.57136 0.63793 Eigenvalues --- 0.77043 1.34744 1.35957 Eigenvectors required to have negative eigenvalues: R11 R7 D32 D33 A37 1 -0.70028 -0.21708 0.17877 0.15076 0.14931 D31 A17 D41 D40 D76 1 0.14487 0.13530 -0.13019 -0.12713 -0.12467 RFO step: Lambda0=3.987662837D-02 Lambda=-6.62095516D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.03388305 RMS(Int)= 0.00171893 Iteration 2 RMS(Cart)= 0.00187854 RMS(Int)= 0.00050136 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00050135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89504 -0.00417 0.00000 -0.00577 -0.00537 2.88967 R2 2.90128 -0.01051 0.00000 -0.00015 0.00008 2.90136 R3 2.10407 0.00548 0.00000 0.00482 0.00482 2.10889 R4 2.10256 0.00653 0.00000 0.00666 0.00666 2.10922 R5 2.79137 -0.00299 0.00000 -0.00898 -0.00910 2.78227 R6 2.11019 0.00679 0.00000 0.00537 0.00537 2.11555 R7 3.09340 -0.02299 0.00000 0.01724 0.01773 3.11113 R8 2.88542 -0.01421 0.00000 -0.09073 -0.09092 2.79450 R9 2.73688 -0.00288 0.00000 -0.01434 -0.01383 2.72305 R10 2.06505 0.00548 0.00000 0.00596 0.00596 2.07101 R11 4.45704 -0.02979 0.00000 0.20792 0.20711 4.66415 R12 2.10062 0.00347 0.00000 0.00632 0.00632 2.10694 R13 2.16729 0.00610 0.00000 0.00609 0.00609 2.17338 R14 2.54108 0.00441 0.00000 0.00863 0.00908 2.55016 R15 2.06000 0.00365 0.00000 0.00405 0.00405 2.06406 R16 2.06714 0.00371 0.00000 0.00489 0.00489 2.07203 R17 2.61985 0.00224 0.00000 0.00118 0.00088 2.62073 R18 2.89984 0.00668 0.00000 -0.00302 -0.00303 2.89681 R19 2.29933 0.01173 0.00000 0.00426 0.00426 2.30359 R20 2.67665 0.00213 0.00000 0.01127 0.01108 2.68773 R21 2.76831 0.01217 0.00000 -0.01217 -0.01199 2.75633 R22 2.30678 0.01397 0.00000 0.00579 0.00579 2.31257 R23 2.83585 0.00658 0.00000 -0.01658 -0.01673 2.81912 R24 2.05694 0.00323 0.00000 0.00027 0.00027 2.05722 R25 2.07474 0.00359 0.00000 0.00513 0.00513 2.07987 A1 1.97268 -0.00588 0.00000 -0.00631 -0.00648 1.96619 A2 1.87784 0.00216 0.00000 0.00596 0.00613 1.88397 A3 1.94054 0.00176 0.00000 0.00002 -0.00005 1.94048 A4 1.95887 0.00303 0.00000 -0.00126 -0.00157 1.95730 A5 1.87151 -0.00014 0.00000 0.00151 0.00193 1.87344 A6 1.83850 -0.00051 0.00000 0.00046 0.00042 1.83892 A7 1.94659 0.00153 0.00000 0.00646 0.00534 1.95194 A8 1.87437 0.00191 0.00000 0.00614 0.00622 1.88059 A9 2.02533 -0.00486 0.00000 -0.00726 -0.00652 2.01881 A10 1.94488 -0.00331 0.00000 0.00117 0.00162 1.94650 A11 1.90744 -0.00295 0.00000 -0.00964 -0.00935 1.89808 A12 1.75655 0.00817 0.00000 0.00335 0.00293 1.75948 A13 2.00791 -0.00077 0.00000 0.03989 0.03714 2.04505 A14 2.07852 0.00359 0.00000 0.02053 0.01880 2.09732 A15 1.87213 -0.00568 0.00000 -0.03703 -0.03627 1.83586 A16 2.01640 -0.00100 0.00000 0.00669 0.00439 2.02079 A17 1.51160 0.00440 0.00000 -0.05138 -0.05033 1.46127 A18 1.87386 -0.00159 0.00000 -0.01955 -0.01937 1.85449 A19 1.90080 0.01116 0.00000 0.03333 0.03245 1.93325 A20 1.72647 0.00406 0.00000 0.01275 0.01193 1.73839 A21 1.73995 0.02253 0.00000 0.07204 0.07228 1.81223 A22 1.78123 0.00405 0.00000 0.01917 0.01871 1.79995 A23 1.60402 0.00781 0.00000 0.01885 0.01724 1.62126 A24 2.00938 0.00001 0.00000 0.00534 0.00445 2.01383 A25 2.10347 -0.00148 0.00000 -0.00085 -0.00048 2.10298 A26 2.17033 0.00147 0.00000 -0.00444 -0.00408 2.16625 A27 2.04156 -0.00151 0.00000 0.01240 0.01214 2.05370 A28 2.09049 -0.00020 0.00000 -0.00525 -0.00513 2.08536 A29 2.15099 0.00172 0.00000 -0.00702 -0.00690 2.14409 A30 1.92862 0.00648 0.00000 -0.00280 -0.00281 1.92580 A31 2.06613 -0.00777 0.00000 -0.00531 -0.00531 2.06081 A32 2.28781 0.00141 0.00000 0.00830 0.00830 2.29612 A33 1.89802 -0.00406 0.00000 -0.00496 -0.00517 1.89285 A34 1.91914 0.00259 0.00000 -0.00281 -0.00249 1.91664 A35 2.01113 -0.00619 0.00000 -0.01303 -0.01321 1.99793 A36 2.35096 0.00366 0.00000 0.01508 0.01487 2.36583 A37 1.32159 0.02276 0.00000 -0.02088 -0.02045 1.30114 A38 1.82420 -0.00561 0.00000 -0.03242 -0.03299 1.79120 A39 2.17810 -0.00912 0.00000 -0.00147 -0.00109 2.17701 A40 1.86963 -0.00152 0.00000 0.00405 0.00348 1.87311 A41 1.92885 -0.00636 0.00000 0.01313 0.01254 1.94140 A42 2.15069 0.00683 0.00000 0.02534 0.02520 2.17589 A43 1.74232 0.01895 0.00000 0.01510 0.01478 1.75710 A44 1.82202 0.00940 0.00000 0.01908 0.01893 1.84095 A45 2.12533 -0.01931 0.00000 -0.04510 -0.04478 2.08055 A46 1.78473 -0.00365 0.00000 0.00171 0.00188 1.78661 A47 1.91947 -0.00440 0.00000 0.00922 0.00916 1.92863 A48 2.02202 0.00307 0.00000 0.00766 0.00741 2.02943 A49 3.64076 0.03369 0.00000 0.10537 0.10473 3.74548 A50 2.82746 -0.02349 0.00000 -0.07144 -0.07198 2.75548 D1 -0.84980 -0.00318 0.00000 0.00221 0.00276 -0.84704 D2 -2.98540 -0.00130 0.00000 -0.00735 -0.00684 -2.99224 D3 1.34961 -0.01003 0.00000 -0.01162 -0.01100 1.33861 D4 1.32275 -0.00170 0.00000 0.00069 0.00083 1.32359 D5 -0.81285 0.00018 0.00000 -0.00886 -0.00876 -0.82161 D6 -2.76102 -0.00855 0.00000 -0.01313 -0.01292 -2.77394 D7 -2.95565 -0.00014 0.00000 0.00467 0.00484 -2.95081 D8 1.19193 0.00175 0.00000 -0.00488 -0.00475 1.18718 D9 -0.75624 -0.00699 0.00000 -0.00915 -0.00891 -0.76515 D10 0.03136 0.00628 0.00000 0.05549 0.05560 0.08696 D11 -1.82038 -0.00269 0.00000 0.02075 0.02078 -1.79960 D12 -2.09630 0.00554 0.00000 0.05329 0.05354 -2.04276 D13 2.33514 -0.00343 0.00000 0.01856 0.01872 2.35386 D14 2.17605 0.00461 0.00000 0.05252 0.05273 2.22878 D15 0.32431 -0.00436 0.00000 0.01778 0.01791 0.34222 D16 0.89037 -0.00202 0.00000 -0.03111 -0.03092 0.85945 D17 -2.24811 -0.00230 0.00000 -0.05000 -0.04969 -2.29780 D18 2.98491 -0.00081 0.00000 -0.01809 -0.01816 2.96674 D19 -0.15358 -0.00108 0.00000 -0.03699 -0.03693 -0.19051 D20 -1.37248 0.00561 0.00000 -0.01877 -0.01896 -1.39144 D21 1.77222 0.00533 0.00000 -0.03767 -0.03773 1.73449 D22 0.50988 0.00830 0.00000 -0.01696 -0.01653 0.49334 D23 -1.33110 0.00387 0.00000 -0.02831 -0.02838 -1.35949 D24 2.62185 0.00712 0.00000 -0.01831 -0.01822 2.60363 D25 2.72892 0.00389 0.00000 -0.02241 -0.02252 2.70640 D26 0.88794 -0.00054 0.00000 -0.03376 -0.03437 0.85357 D27 -1.44229 0.00270 0.00000 -0.02376 -0.02421 -1.46650 D28 -1.50582 0.00301 0.00000 -0.02323 -0.02293 -1.52875 D29 2.93639 -0.00142 0.00000 -0.03458 -0.03478 2.90161 D30 0.60616 0.00182 0.00000 -0.02458 -0.02462 0.58154 D31 0.80443 -0.00697 0.00000 -0.09257 -0.09355 0.71088 D32 -2.02303 0.01652 0.00000 -0.02112 -0.02158 -2.04460 D33 2.61836 0.00255 0.00000 -0.06059 -0.06159 2.55677 D34 -2.97333 -0.00458 0.00000 0.01447 0.01477 -2.95856 D35 0.48239 0.01891 0.00000 0.08591 0.08675 0.56914 D36 -1.15940 0.00494 0.00000 0.04645 0.04673 -1.11267 D37 -0.84328 -0.00900 0.00000 -0.02874 -0.02867 -0.87195 D38 2.61245 0.01449 0.00000 0.04270 0.04331 2.65576 D39 0.97065 0.00052 0.00000 0.00324 0.00330 0.97395 D40 -0.84947 0.00525 0.00000 0.07662 0.07731 -0.77216 D41 2.27442 0.00608 0.00000 0.08480 0.08555 2.35997 D42 2.90516 0.00123 0.00000 -0.03111 -0.03097 2.87419 D43 -0.25413 0.00206 0.00000 -0.02293 -0.02273 -0.27686 D44 1.02651 0.00097 0.00000 0.01481 0.01427 1.04079 D45 -2.13278 0.00180 0.00000 0.02299 0.02251 -2.11027 D46 -1.04488 -0.00132 0.00000 -0.02159 -0.02194 -1.06682 D47 0.77643 0.00279 0.00000 -0.01518 -0.01500 0.76143 D48 -2.88235 -0.00904 0.00000 -0.02413 -0.02411 -2.90646 D49 -3.05537 -0.00143 0.00000 -0.04428 -0.04477 -3.10013 D50 -1.23405 0.00267 0.00000 -0.03787 -0.03782 -1.27187 D51 1.39035 -0.00916 0.00000 -0.04682 -0.04693 1.34342 D52 1.20827 -0.00165 0.00000 -0.03329 -0.03359 1.17468 D53 3.02958 0.00246 0.00000 -0.02688 -0.02664 3.00294 D54 -0.62920 -0.00938 0.00000 -0.03583 -0.03575 -0.66495 D55 -0.04498 0.00285 0.00000 -0.01866 -0.01830 -0.06328 D56 3.11498 0.00202 0.00000 -0.02718 -0.02686 3.08811 D57 3.09337 0.00313 0.00000 0.00106 0.00124 3.09461 D58 -0.02986 0.00229 0.00000 -0.00746 -0.00732 -0.03718 D59 -0.10990 -0.00129 0.00000 -0.00313 -0.00309 -0.11299 D60 3.06564 -0.00449 0.00000 -0.00858 -0.00842 3.05722 D61 -1.67746 -0.01295 0.00000 -0.00932 -0.00916 -1.68662 D62 0.19364 0.00136 0.00000 0.01545 0.01558 0.20922 D63 2.35135 0.00065 0.00000 0.03009 0.03015 2.38150 D64 1.42450 -0.00943 0.00000 -0.00336 -0.00327 1.42123 D65 -2.98758 0.00488 0.00000 0.02141 0.02146 -2.96612 D66 -0.82987 0.00416 0.00000 0.03605 0.03604 -0.79384 D67 -0.02530 0.00055 0.00000 -0.01034 -0.01044 -0.03574 D68 -3.10971 -0.00051 0.00000 0.00020 -0.00015 -3.10985 D69 1.91498 0.00046 0.00000 -0.02015 -0.02061 1.89437 D70 0.15070 0.00013 0.00000 0.02069 0.02089 0.17159 D71 -2.23468 -0.00247 0.00000 -0.02847 -0.02852 -2.26320 D72 -1.29942 0.00134 0.00000 -0.03511 -0.03555 -1.33497 D73 -3.06371 0.00100 0.00000 0.00573 0.00595 -3.05775 D74 0.83410 -0.00159 0.00000 -0.04343 -0.04346 0.79064 D75 0.22675 -0.00054 0.00000 0.03052 0.03010 0.25685 D76 -1.58238 -0.02236 0.00000 0.00834 0.00803 -1.57435 D77 2.61357 -0.01608 0.00000 -0.00817 -0.00855 2.60502 D78 1.60964 0.02194 0.00000 0.00052 0.00019 1.60983 D79 -0.19949 0.00011 0.00000 -0.02166 -0.02188 -0.22137 D80 -2.28672 0.00639 0.00000 -0.03817 -0.03846 -2.32518 D81 -2.40805 0.01701 0.00000 0.04904 0.04916 -2.35889 D82 2.06601 -0.00481 0.00000 0.02686 0.02708 2.09309 D83 -0.02122 0.00147 0.00000 0.01035 0.01050 -0.01072 Item Value Threshold Converged? Maximum Force 0.033691 0.000450 NO RMS Force 0.008336 0.000300 NO Maximum Displacement 0.172488 0.001800 NO RMS Displacement 0.034623 0.001200 NO Predicted change in Energy=-8.700577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425055 0.762102 1.258763 2 6 0 1.511651 1.294226 -0.172194 3 6 0 1.862641 -1.328570 -0.002872 4 6 0 1.561435 -0.765462 1.330916 5 1 0 2.202350 1.283031 1.866915 6 1 0 0.450336 1.031737 1.731010 7 1 0 1.924032 -1.547189 2.038397 8 1 0 0.458473 -1.049189 1.491270 9 6 0 2.666200 0.735743 -0.895256 10 6 0 2.798220 -0.605505 -0.826450 11 1 0 1.822556 -2.411661 -0.165271 12 1 0 1.561823 2.411312 -0.118469 13 1 0 3.340792 1.389977 -1.451957 14 1 0 3.584452 -1.153805 -1.358855 15 6 0 -0.923317 1.095246 -0.009184 16 8 0 -1.257158 -0.203246 0.345451 17 6 0 -0.580672 -1.097060 -0.529968 18 6 0 0.182053 -0.340391 -1.516462 19 6 0 0.161678 1.089637 -1.092059 20 1 0 -0.024276 -0.689516 -2.526739 21 1 0 -0.071440 1.827051 -1.875155 22 8 0 -1.479097 2.010145 0.573956 23 8 0 -0.826198 -2.280059 -0.335491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529147 0.000000 3 C 2.480749 2.651589 0.000000 4 C 1.535336 2.550320 1.478786 0.000000 5 H 1.115976 2.152941 3.229855 2.212326 0.000000 6 H 1.116153 2.194875 3.251462 2.150474 1.775154 7 H 2.487897 3.623591 2.053860 1.114945 2.849036 8 H 2.066184 3.060702 2.069348 1.150104 2.936233 9 C 2.486148 1.472313 2.388189 2.903440 2.853816 10 C 2.846760 2.385852 1.440977 2.491878 3.343029 11 H 3.501236 3.718913 1.095932 2.239807 4.233766 12 H 2.152990 1.119502 3.753741 3.491792 2.371717 13 H 3.378207 2.234439 3.416911 3.944162 3.510328 14 H 3.896873 3.420165 2.198606 3.387961 4.272467 15 C 2.689521 2.448516 3.692761 3.381138 3.650315 16 O 2.993376 3.190091 3.334790 3.038370 4.061042 17 C 3.267871 3.197510 2.510220 2.856828 4.376653 18 C 3.234566 2.499372 2.468163 3.192326 4.261964 19 C 2.688822 1.646340 3.150767 3.357308 3.599621 20 H 4.305552 3.440667 3.215393 4.171541 5.305940 21 H 3.632500 2.385405 4.147778 4.434670 4.412388 22 O 3.234296 3.164467 4.758882 4.185907 3.969067 23 O 4.106644 4.274075 2.871553 3.282028 5.168975 6 7 8 9 10 6 H 0.000000 7 H 2.986156 0.000000 8 H 2.094707 1.641711 0.000000 9 C 3.448904 3.790634 3.708848 0.000000 10 C 3.838454 3.139796 3.323116 1.349485 0.000000 11 H 4.163636 2.369338 2.541886 3.339276 2.156682 12 H 2.561094 4.522499 3.972872 2.151878 3.336330 13 H 4.314436 4.776686 4.787472 1.092252 2.160462 14 H 4.913914 3.801719 4.231537 2.151396 1.096471 15 C 2.217934 4.391178 2.959613 3.714700 4.172567 16 O 2.522002 3.846066 2.229779 4.220639 4.240431 17 C 3.272121 3.615613 2.273217 3.746302 3.427308 18 C 3.535645 4.138584 3.102460 2.777579 2.718590 19 C 2.838379 4.456288 3.366936 2.537046 3.145697 20 H 4.616968 5.037060 4.062858 3.454238 3.296138 21 H 3.729504 5.539250 4.459416 3.105773 3.905389 22 O 2.453318 5.136195 3.735662 4.578883 5.205594 23 O 4.107062 3.706239 2.549995 4.648144 4.022633 11 12 13 14 15 11 H 0.000000 12 H 4.830243 0.000000 13 H 4.291044 2.446640 0.000000 14 H 2.472068 4.282482 2.557121 0.000000 15 C 4.456745 2.814230 4.511217 5.215345 0.000000 16 O 3.823948 3.872698 5.187502 5.220097 1.386830 17 C 2.763455 4.131379 4.734269 4.247179 2.279217 18 C 2.967681 3.380831 3.602217 3.501828 2.356859 19 C 3.984538 2.157570 3.213487 4.101170 1.532926 20 H 3.457326 4.234455 4.099162 3.821313 3.214301 21 H 4.947485 2.468776 3.466043 4.745273 2.177861 22 O 5.567741 3.144453 5.265004 6.275816 1.219010 23 O 2.657479 5.268653 5.663874 4.665785 3.392431 16 17 18 19 20 16 O 0.000000 17 C 1.422285 0.000000 18 C 2.357299 1.458585 0.000000 19 C 2.398140 2.376694 1.491816 0.000000 20 H 3.163215 2.112526 1.088632 2.293092 0.000000 21 H 3.234057 3.258723 2.211498 1.100619 2.599980 22 O 2.236196 3.417681 3.557287 2.512983 4.361076 23 O 2.227681 1.223761 2.484668 3.592095 2.823912 21 22 23 21 H 0.000000 22 O 2.830754 0.000000 23 O 4.450683 4.433872 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 -0.558534 -1.049597 1.337722 2 6 0 -0.656658 -1.452635 -0.134087 3 6 0 -1.581250 0.984447 0.352414 4 6 0 -1.033632 0.388417 1.590021 5 1 0 -1.134405 -1.794172 1.937208 6 1 0 0.492407 -1.122266 1.706560 7 1 0 -1.496646 0.992837 2.404514 8 1 0 -0.014850 0.910090 1.702623 9 6 0 -1.971818 -1.120249 -0.706433 10 6 0 -2.400342 0.138950 -0.478632 11 1 0 -1.805913 2.056263 0.309939 12 1 0 -0.444319 -2.549689 -0.202422 13 1 0 -2.528454 -1.861799 -1.283732 14 1 0 -3.338223 0.531424 -0.889231 15 6 0 1.672186 -0.696598 -0.122691 16 8 0 1.731949 0.605589 0.350630 17 6 0 0.788631 1.389901 -0.369023 18 6 0 0.129196 0.568028 -1.377556 19 6 0 0.516804 -0.849075 -1.118536 20 1 0 0.153036 1.047902 -2.354425 21 1 0 0.837042 -1.434438 -1.993842 22 8 0 2.475598 -1.503006 0.313450 23 8 0 0.774055 2.574206 -0.061129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209104 0.9610868 0.7502144 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 477.7909008988 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008146 0.003327 0.003098 Ang= -1.07 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) = 0.603731263016E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020833344 -0.015794319 0.008606188 2 6 -0.019617723 0.028465998 -0.025515461 3 6 0.018676084 0.019607079 -0.035174848 4 6 -0.060424383 -0.009566169 -0.036639153 5 1 0.005407078 -0.001051720 0.000460456 6 1 -0.002495233 0.003193132 0.003309836 7 1 0.025876563 0.024115833 0.017483907 8 1 -0.003698143 -0.003013913 0.005682356 9 6 0.000411585 0.003933904 0.006238846 10 6 0.002796796 -0.007545825 0.003143153 11 1 -0.010556446 -0.004231714 -0.000172621 12 1 0.003919195 0.004129522 0.002749931 13 1 -0.000267621 0.002066227 -0.002562719 14 1 -0.000614205 -0.002207456 -0.003421530 15 6 -0.000855802 0.000686319 -0.011526354 16 8 -0.005642163 -0.001545715 0.005926101 17 6 -0.017769368 0.005754830 -0.013278011 18 6 -0.005989875 -0.016711241 0.034165435 19 6 0.024672395 -0.033293955 0.040685937 20 1 0.020776787 0.001411631 -0.007083648 21 1 0.012566768 0.005696955 -0.001615350 22 8 -0.006075476 0.003671847 0.003920730 23 8 -0.001930158 -0.007771250 0.004616818 ------------------------------------------------------------------- Cartesian Forces: Max 0.060424383 RMS 0.016181562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026822698 RMS 0.006932872 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 --- -0.02830 0.00638 0.00767 0.01040 0.01075 Eigenvalues --- 0.01352 0.01381 0.01571 0.01929 0.02141 Eigenvalues --- 0.02242 0.02959 0.03076 0.03521 0.03790 Eigenvalues --- 0.04144 0.04172 0.04502 0.04607 0.04934 Eigenvalues --- 0.05726 0.05902 0.06065 0.06133 0.06888 Eigenvalues --- 0.07659 0.08243 0.08677 0.08771 0.10449 Eigenvalues --- 0.10633 0.12192 0.12882 0.13419 0.14274 Eigenvalues --- 0.16115 0.17787 0.19301 0.20890 0.21591 Eigenvalues --- 0.24048 0.29296 0.30893 0.31669 0.32483 Eigenvalues --- 0.35947 0.37162 0.37483 0.37502 0.38572 Eigenvalues --- 0.39413 0.39887 0.40363 0.41638 0.41755 Eigenvalues --- 0.42593 0.44201 0.44525 0.56989 0.63563 Eigenvalues --- 0.76822 1.34742 1.35953 Eigenvectors required to have negative eigenvalues: R11 D31 D41 D40 D32 1 -0.67179 0.17122 -0.16835 -0.15684 0.14750 D33 R8 A37 D80 A17 1 0.14277 -0.13364 0.13185 0.12320 0.11946 RFO step: Lambda0=1.963094407D-02 Lambda=-6.13334917D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.04271328 RMS(Int)= 0.00158636 Iteration 2 RMS(Cart)= 0.00173265 RMS(Int)= 0.00063428 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00063428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88967 -0.00156 0.00000 -0.00198 -0.00288 2.88679 R2 2.90136 -0.01029 0.00000 -0.04389 -0.04449 2.85687 R3 2.10889 0.00353 0.00000 0.00609 0.00609 2.11498 R4 2.10922 0.00435 0.00000 0.00798 0.00798 2.11721 R5 2.78227 -0.00046 0.00000 -0.00096 -0.00022 2.78205 R6 2.11555 0.00443 0.00000 0.00754 0.00754 2.12309 R7 3.11113 -0.02349 0.00000 -0.07921 -0.07934 3.03179 R8 2.79450 0.00738 0.00000 0.08738 0.08770 2.88220 R9 2.72305 -0.00312 0.00000 -0.03379 -0.03419 2.68886 R10 2.07101 0.00459 0.00000 0.00158 0.00158 2.07259 R11 4.66415 -0.02682 0.00000 0.14217 0.14255 4.80670 R12 2.10694 0.00260 0.00000 -0.00286 -0.00286 2.10409 R13 2.17338 0.00508 0.00000 -0.00149 -0.00149 2.17189 R14 2.55016 0.00447 0.00000 0.01061 0.01091 2.56107 R15 2.06406 0.00238 0.00000 0.00401 0.00401 2.06807 R16 2.07203 0.00232 0.00000 0.00517 0.00517 2.07720 R17 2.62073 0.00183 0.00000 -0.00114 -0.00135 2.61937 R18 2.89681 0.00507 0.00000 0.00787 0.00805 2.90486 R19 2.30359 0.00740 0.00000 0.00368 0.00368 2.30728 R20 2.68773 0.00141 0.00000 0.01021 0.00984 2.69757 R21 2.75633 0.00899 0.00000 -0.01238 -0.01241 2.74391 R22 2.31257 0.00863 0.00000 0.00352 0.00352 2.31609 R23 2.81912 0.00562 0.00000 -0.00635 -0.00587 2.81325 R24 2.05722 0.00218 0.00000 -0.00095 -0.00095 2.05627 R25 2.07987 0.00230 0.00000 0.00604 0.00604 2.08591 A1 1.96619 -0.00300 0.00000 0.00733 0.00569 1.97189 A2 1.88397 0.00139 0.00000 0.00098 0.00120 1.88517 A3 1.94048 0.00050 0.00000 -0.00602 -0.00530 1.93519 A4 1.95730 0.00148 0.00000 -0.00410 -0.00353 1.95377 A5 1.87344 -0.00014 0.00000 0.00142 0.00187 1.87530 A6 1.83892 -0.00003 0.00000 -0.00034 -0.00055 1.83837 A7 1.95194 0.00204 0.00000 0.00691 0.00684 1.95878 A8 1.88059 0.00061 0.00000 -0.00387 -0.00357 1.87702 A9 2.01881 -0.00379 0.00000 -0.01225 -0.01243 2.00638 A10 1.94650 -0.00249 0.00000 -0.00755 -0.00764 1.93886 A11 1.89808 -0.00330 0.00000 -0.00689 -0.00683 1.89125 A12 1.75948 0.00728 0.00000 0.02471 0.02473 1.78421 A13 2.04505 -0.00130 0.00000 0.01656 0.01345 2.05849 A14 2.09732 0.00292 0.00000 0.00261 0.00002 2.09734 A15 1.83586 -0.00635 0.00000 -0.06864 -0.06773 1.76813 A16 2.02079 -0.00022 0.00000 0.03476 0.03416 2.05495 A17 1.46127 0.00401 0.00000 -0.03250 -0.03228 1.42899 A18 1.85449 -0.00029 0.00000 0.00263 0.00221 1.85670 A19 1.93325 0.00639 0.00000 0.01906 0.01845 1.95170 A20 1.73839 0.00387 0.00000 0.05019 0.05032 1.78872 A21 1.81223 0.01823 0.00000 0.02150 0.02179 1.83402 A22 1.79995 0.00353 0.00000 0.00235 0.00103 1.80098 A23 1.62126 0.00603 0.00000 0.05713 0.05701 1.67827 A24 2.01383 0.00142 0.00000 0.01591 0.01606 2.02989 A25 2.10298 -0.00179 0.00000 -0.00587 -0.00620 2.09678 A26 2.16625 0.00035 0.00000 -0.01051 -0.01078 2.15547 A27 2.05370 -0.00209 0.00000 0.01134 0.01053 2.06423 A28 2.08536 0.00025 0.00000 -0.00319 -0.00284 2.08252 A29 2.14409 0.00186 0.00000 -0.00801 -0.00767 2.13642 A30 1.92580 0.00520 0.00000 0.00416 0.00445 1.93025 A31 2.06081 -0.00582 0.00000 -0.00695 -0.00710 2.05371 A32 2.29612 0.00070 0.00000 0.00291 0.00275 2.29887 A33 1.89285 -0.00287 0.00000 -0.00639 -0.00674 1.88611 A34 1.91664 0.00154 0.00000 -0.00612 -0.00622 1.91042 A35 1.99793 -0.00400 0.00000 -0.01154 -0.01152 1.98641 A36 2.36583 0.00257 0.00000 0.01735 0.01740 2.38323 A37 1.30114 0.01891 0.00000 0.00209 0.00244 1.30358 A38 1.79120 -0.00443 0.00000 -0.04169 -0.04170 1.74950 A39 2.17701 -0.00808 0.00000 -0.02746 -0.02741 2.14960 A40 1.87311 -0.00048 0.00000 0.01108 0.01094 1.88405 A41 1.94140 -0.00462 0.00000 0.02442 0.02351 1.96491 A42 2.17589 0.00503 0.00000 0.03107 0.02821 2.20410 A43 1.75710 0.01488 0.00000 0.04501 0.04507 1.80217 A44 1.84095 0.00912 0.00000 0.04727 0.04708 1.88803 A45 2.08055 -0.01653 0.00000 -0.08092 -0.08094 1.99961 A46 1.78661 -0.00358 0.00000 -0.01514 -0.01618 1.77042 A47 1.92863 -0.00250 0.00000 0.01058 0.01132 1.93996 A48 2.02943 0.00187 0.00000 0.00629 0.00663 2.03607 A49 3.74548 0.02462 0.00000 0.04056 0.04024 3.78572 A50 2.75548 -0.02036 0.00000 -0.13120 -0.13161 2.62387 D1 -0.84704 -0.00216 0.00000 -0.00754 -0.00752 -0.85456 D2 -2.99224 -0.00076 0.00000 0.00014 0.00014 -2.99210 D3 1.33861 -0.00809 0.00000 -0.02124 -0.02129 1.31733 D4 1.32359 -0.00128 0.00000 -0.00710 -0.00728 1.31631 D5 -0.82161 0.00011 0.00000 0.00058 0.00038 -0.82123 D6 -2.77394 -0.00722 0.00000 -0.02080 -0.02105 -2.79499 D7 -2.95081 -0.00024 0.00000 -0.01018 -0.01009 -2.96090 D8 1.18718 0.00115 0.00000 -0.00250 -0.00243 1.18475 D9 -0.76515 -0.00618 0.00000 -0.02388 -0.02386 -0.78901 D10 0.08696 0.00557 0.00000 0.07025 0.06995 0.15692 D11 -1.79960 -0.00203 0.00000 0.03909 0.03837 -1.76122 D12 -2.04276 0.00486 0.00000 0.06659 0.06680 -1.97597 D13 2.35386 -0.00274 0.00000 0.03543 0.03522 2.38908 D14 2.22878 0.00418 0.00000 0.06836 0.06824 2.29702 D15 0.34222 -0.00342 0.00000 0.03719 0.03666 0.37888 D16 0.85945 -0.00063 0.00000 -0.01335 -0.01357 0.84588 D17 -2.29780 -0.00140 0.00000 -0.04482 -0.04529 -2.34310 D18 2.96674 -0.00017 0.00000 -0.01878 -0.01877 2.94797 D19 -0.19051 -0.00094 0.00000 -0.05026 -0.05049 -0.24100 D20 -1.39144 0.00542 0.00000 0.00300 0.00299 -1.38846 D21 1.73449 0.00465 0.00000 -0.02848 -0.02874 1.70575 D22 0.49334 0.00603 0.00000 -0.02296 -0.02183 0.47151 D23 -1.35949 0.00225 0.00000 -0.03521 -0.03589 -1.39538 D24 2.60363 0.00506 0.00000 -0.01995 -0.01994 2.58369 D25 2.70640 0.00301 0.00000 -0.02906 -0.02791 2.67849 D26 0.85357 -0.00076 0.00000 -0.04131 -0.04197 0.81160 D27 -1.46650 0.00204 0.00000 -0.02605 -0.02602 -1.49251 D28 -1.52875 0.00242 0.00000 -0.02837 -0.02734 -1.55609 D29 2.90161 -0.00135 0.00000 -0.04061 -0.04140 2.86021 D30 0.58154 0.00145 0.00000 -0.02536 -0.02545 0.55609 D31 0.71088 -0.00634 0.00000 -0.10951 -0.11013 0.60074 D32 -2.04460 0.01402 0.00000 0.02169 0.02148 -2.02312 D33 2.55677 0.00187 0.00000 -0.04530 -0.04571 2.51107 D34 -2.95856 -0.00362 0.00000 0.01026 0.00933 -2.94924 D35 0.56914 0.01674 0.00000 0.14147 0.14094 0.71008 D36 -1.11267 0.00459 0.00000 0.07447 0.07375 -1.03891 D37 -0.87195 -0.00735 0.00000 -0.04101 -0.04098 -0.91293 D38 2.65576 0.01301 0.00000 0.09019 0.09064 2.74639 D39 0.97395 0.00086 0.00000 0.02320 0.02345 0.99740 D40 -0.77216 0.00523 0.00000 0.09527 0.09528 -0.67689 D41 2.35997 0.00621 0.00000 0.11194 0.11198 2.47195 D42 2.87419 0.00166 0.00000 -0.00979 -0.01111 2.86308 D43 -0.27686 0.00263 0.00000 0.00688 0.00560 -0.27126 D44 1.04079 0.00010 0.00000 0.00203 0.00212 1.04291 D45 -2.11027 0.00107 0.00000 0.01870 0.01883 -2.09144 D46 -1.06682 -0.00099 0.00000 -0.02729 -0.02718 -1.09401 D47 0.76143 0.00251 0.00000 -0.00587 -0.00583 0.75560 D48 -2.90646 -0.00829 0.00000 -0.06106 -0.05957 -2.96602 D49 -3.10013 -0.00057 0.00000 -0.03552 -0.03610 -3.13624 D50 -1.27187 0.00293 0.00000 -0.01411 -0.01475 -1.28663 D51 1.34342 -0.00786 0.00000 -0.06930 -0.06849 1.27493 D52 1.17468 -0.00142 0.00000 -0.06298 -0.06318 1.11150 D53 3.00294 0.00209 0.00000 -0.04157 -0.04183 2.96112 D54 -0.66495 -0.00871 0.00000 -0.09676 -0.09556 -0.76051 D55 -0.06328 0.00250 0.00000 -0.01555 -0.01616 -0.07945 D56 3.08811 0.00150 0.00000 -0.03285 -0.03345 3.05466 D57 3.09461 0.00333 0.00000 0.01716 0.01668 3.11129 D58 -0.03718 0.00233 0.00000 -0.00014 -0.00061 -0.03779 D59 -0.11299 -0.00170 0.00000 -0.02172 -0.02193 -0.13492 D60 3.05722 -0.00436 0.00000 -0.02525 -0.02536 3.03187 D61 -1.68662 -0.01158 0.00000 -0.01747 -0.01725 -1.70387 D62 0.20922 0.00150 0.00000 0.04176 0.04171 0.25093 D63 2.38150 0.00025 0.00000 0.04562 0.04564 2.42714 D64 1.42123 -0.00856 0.00000 -0.01352 -0.01340 1.40783 D65 -2.96612 0.00451 0.00000 0.04570 0.04557 -2.92055 D66 -0.79384 0.00327 0.00000 0.04957 0.04949 -0.74435 D67 -0.03574 0.00098 0.00000 -0.00928 -0.00914 -0.04488 D68 -3.10985 -0.00051 0.00000 -0.00633 -0.00608 -3.11593 D69 1.89437 0.00044 0.00000 -0.00848 -0.00823 1.88614 D70 0.17159 -0.00008 0.00000 0.03824 0.03851 0.21011 D71 -2.26320 -0.00246 0.00000 -0.03950 -0.03899 -2.30219 D72 -1.33497 0.00199 0.00000 -0.01435 -0.01438 -1.34935 D73 -3.05775 0.00147 0.00000 0.03237 0.03237 -3.02539 D74 0.79064 -0.00091 0.00000 -0.04536 -0.04514 0.74550 D75 0.25685 -0.00121 0.00000 0.01836 0.01865 0.27550 D76 -1.57435 -0.01879 0.00000 -0.03925 -0.03895 -1.61330 D77 2.60502 -0.01419 0.00000 -0.04518 -0.04519 2.55983 D78 1.60983 0.01756 0.00000 0.01111 0.01102 1.62085 D79 -0.22137 -0.00002 0.00000 -0.04651 -0.04658 -0.26795 D80 -2.32518 0.00458 0.00000 -0.05244 -0.05282 -2.37801 D81 -2.35889 0.01485 0.00000 0.09702 0.09828 -2.26061 D82 2.09309 -0.00273 0.00000 0.03940 0.04068 2.13377 D83 -0.01072 0.00187 0.00000 0.03347 0.03444 0.02371 Item Value Threshold Converged? Maximum Force 0.026823 0.000450 NO RMS Force 0.006933 0.000300 NO Maximum Displacement 0.231903 0.001800 NO RMS Displacement 0.042680 0.001200 NO Predicted change in Energy=-1.942167D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427586 0.772602 1.262600 2 6 0 1.512127 1.294156 -0.170743 3 6 0 1.905504 -1.355107 0.009379 4 6 0 1.525989 -0.733481 1.349442 5 1 0 2.224977 1.279115 1.862778 6 1 0 0.460319 1.074168 1.740825 7 1 0 1.941400 -1.424471 2.117362 8 1 0 0.428278 -1.046955 1.482426 9 6 0 2.648973 0.717404 -0.907152 10 6 0 2.789891 -0.628631 -0.836015 11 1 0 1.839682 -2.440592 -0.133053 12 1 0 1.589712 2.413802 -0.119724 13 1 0 3.298606 1.361847 -1.507423 14 1 0 3.553505 -1.172180 -1.410217 15 6 0 -0.933613 1.061181 0.008231 16 8 0 -1.275730 -0.243775 0.326598 17 6 0 -0.590248 -1.113469 -0.574223 18 6 0 0.163917 -0.322648 -1.530354 19 6 0 0.184294 1.085120 -1.046593 20 1 0 0.008833 -0.648652 -2.556853 21 1 0 0.003551 1.870608 -1.800748 22 8 0 -1.514539 1.959334 0.596949 23 8 0 -0.841423 -2.300824 -0.403193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527625 0.000000 3 C 2.515177 2.684359 0.000000 4 C 1.511791 2.534259 1.525195 0.000000 5 H 1.119197 2.154900 3.236708 2.191493 0.000000 6 H 1.120378 2.192895 3.314792 2.134579 1.780700 7 H 2.412831 3.579195 2.109430 1.113434 2.730313 8 H 2.087518 3.064066 2.108797 1.149313 2.963680 9 C 2.490514 1.472196 2.384969 2.908329 2.857938 10 C 2.867667 2.402577 1.422883 2.526789 3.352925 11 H 3.527363 3.749275 1.096767 2.282636 4.238870 12 H 2.151893 1.123490 3.784319 3.473888 2.370947 13 H 3.394253 2.232219 3.409290 3.961597 3.538048 14 H 3.930097 3.433123 2.182801 3.452390 4.299574 15 C 2.689234 2.463322 3.728141 3.327056 3.669269 16 O 3.035958 3.222534 3.384662 3.022524 4.115093 17 C 3.317053 3.221713 2.574444 2.885020 4.425938 18 C 3.255307 2.506046 2.543595 3.212047 4.281000 19 C 2.641177 1.604353 3.167388 3.293697 3.558998 20 H 4.315211 3.424604 3.268330 4.191431 5.306668 21 H 3.552126 2.294562 4.159233 4.361513 4.325046 22 O 3.241531 3.192572 4.798693 4.130654 4.006120 23 O 4.167640 4.303152 2.934315 3.336606 5.230048 6 7 8 9 10 6 H 0.000000 7 H 2.928921 0.000000 8 H 2.137045 1.683805 0.000000 9 C 3.453878 3.773059 3.708710 0.000000 10 C 3.868660 3.174229 3.335773 1.355260 0.000000 11 H 4.215163 2.471278 2.558136 3.350690 2.163390 12 H 2.555737 4.456521 3.986559 2.149382 3.348119 13 H 4.323164 4.769135 4.793778 1.094374 2.161384 14 H 4.954084 3.886688 4.260295 2.154479 1.099209 15 C 2.223758 4.346562 2.910710 3.713628 4.175248 16 O 2.598245 3.866627 2.210131 4.224843 4.246064 17 C 3.353938 3.708179 2.296002 3.735705 3.424755 18 C 3.569252 4.204675 3.109880 2.765066 2.733399 19 C 2.801073 4.404098 3.316807 2.495856 3.125767 20 H 4.652095 5.117127 4.080485 3.399700 3.270469 21 H 3.658647 5.473974 4.412686 3.021034 3.865307 22 O 2.447863 5.070040 3.687327 4.597775 5.222936 23 O 4.204988 3.855554 2.596130 4.641825 4.021195 11 12 13 14 15 11 H 0.000000 12 H 4.860845 0.000000 13 H 4.298360 2.439802 0.000000 14 H 2.485399 4.287321 2.548669 0.000000 15 C 4.469177 2.865856 4.505473 5.209043 0.000000 16 O 3.839672 3.933533 5.183262 5.215359 1.386113 17 C 2.803649 4.171384 4.703322 4.227650 2.277335 18 C 3.040778 3.392776 3.558697 3.496490 2.342392 19 C 4.000689 2.144687 3.160360 4.071757 1.537188 20 H 3.526736 4.221066 3.995749 3.762121 3.223568 21 H 4.973835 2.374197 3.346978 4.691828 2.192227 22 O 5.580596 3.218158 5.286940 6.286506 1.220959 23 O 2.698302 5.312107 5.636872 4.647938 3.388340 16 17 18 19 20 16 O 0.000000 17 C 1.427492 0.000000 18 C 2.350973 1.452016 0.000000 19 C 2.404847 2.378412 1.488707 0.000000 20 H 3.182502 2.122681 1.088131 2.306000 0.000000 21 H 3.260794 3.280500 2.215672 1.103816 2.630284 22 O 2.232444 3.415857 3.542608 2.520221 4.366775 23 O 2.225460 1.225623 2.488852 3.595925 2.844444 21 22 23 21 H 0.000000 22 O 2.839264 0.000000 23 O 4.479731 4.427451 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 -0.582520 -1.108576 1.305888 2 6 0 -0.697902 -1.443257 -0.180153 3 6 0 -1.604114 1.011569 0.418506 4 6 0 -0.977219 0.316036 1.622440 5 1 0 -1.197537 -1.849529 1.876277 6 1 0 0.467767 -1.254442 1.667645 7 1 0 -1.448156 0.794154 2.510897 8 1 0 0.041059 0.838745 1.726390 9 6 0 -1.994643 -1.033819 -0.744229 10 6 0 -2.399630 0.228823 -0.464137 11 1 0 -1.775328 2.094762 0.435182 12 1 0 -0.540070 -2.550038 -0.291306 13 1 0 -2.554372 -1.718723 -1.388639 14 1 0 -3.310245 0.665371 -0.898265 15 6 0 1.654414 -0.713602 -0.133593 16 8 0 1.752393 0.581057 0.351759 17 6 0 0.819569 1.392921 -0.361297 18 6 0 0.153259 0.590554 -1.371539 19 6 0 0.467705 -0.839482 -1.102521 20 1 0 0.137949 1.074234 -2.346141 21 1 0 0.730668 -1.461476 -1.975666 22 8 0 2.460832 -1.534582 0.274358 23 8 0 0.838620 2.573516 -0.032687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2152450 0.9550141 0.7466769 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 477.0410049344 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.014470 -0.002942 0.010106 Ang= -2.05 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) = -0.913654489540E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016963848 -0.005947198 0.008045414 2 6 -0.010823340 0.024355079 -0.017669016 3 6 -0.002062293 0.028732785 -0.000081146 4 6 -0.039741130 -0.034392678 -0.054269624 5 1 0.004024941 -0.001306413 -0.000190439 6 1 -0.000859270 0.003489615 0.002320127 7 1 0.019868811 0.021261314 0.010622313 8 1 0.000624938 -0.002076385 0.004013520 9 6 0.003561801 0.003950257 0.005730074 10 6 0.005967070 -0.003520616 0.001730347 11 1 -0.008510615 -0.001803329 0.002055436 12 1 0.003483112 0.002541989 0.002414678 13 1 -0.000447846 0.001403193 -0.001485990 14 1 -0.001016960 -0.001000026 -0.002863503 15 6 -0.001331846 0.004175056 -0.006449126 16 8 -0.002977651 -0.000807802 0.002824228 17 6 -0.018751990 0.003246633 -0.009535719 18 6 -0.001721870 -0.017267310 0.028462935 19 6 0.010925220 -0.028563299 0.027850986 20 1 0.018979604 0.002970689 -0.005121215 21 1 0.006986918 0.002886141 -0.002508588 22 8 -0.003634457 0.001882401 0.001398598 23 8 0.000493005 -0.004210098 0.002705708 ------------------------------------------------------------------- Cartesian Forces: Max 0.054269624 RMS 0.013753343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025133461 RMS 0.005541162 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 --- -0.02508 0.00485 0.00774 0.01043 0.01080 Eigenvalues --- 0.01328 0.01376 0.01581 0.02113 0.02218 Eigenvalues --- 0.02490 0.02974 0.03046 0.03538 0.03757 Eigenvalues --- 0.04134 0.04319 0.04548 0.04664 0.04914 Eigenvalues --- 0.05561 0.05818 0.06025 0.06403 0.06779 Eigenvalues --- 0.07655 0.08231 0.08698 0.08861 0.10425 Eigenvalues --- 0.10611 0.12269 0.12839 0.13651 0.14262 Eigenvalues --- 0.16067 0.17747 0.19167 0.20999 0.22481 Eigenvalues --- 0.26001 0.29193 0.30903 0.31636 0.32528 Eigenvalues --- 0.35895 0.37229 0.37494 0.37497 0.38550 Eigenvalues --- 0.39400 0.39950 0.40361 0.41631 0.41746 Eigenvalues --- 0.42525 0.44180 0.44503 0.56761 0.63282 Eigenvalues --- 0.76590 1.34738 1.35946 Eigenvectors required to have negative eigenvalues: R11 R7 D31 D41 D32 1 -0.69617 -0.20184 0.17445 -0.16028 0.15984 D33 D40 A37 A17 D21 1 0.15515 -0.15298 0.12739 0.12619 0.11333 RFO step: Lambda0=1.923680166D-02 Lambda=-4.64982796D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.03327227 RMS(Int)= 0.00177729 Iteration 2 RMS(Cart)= 0.00168993 RMS(Int)= 0.00062202 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00062200 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88679 -0.00288 0.00000 -0.00597 -0.00568 2.88112 R2 2.85687 0.00138 0.00000 0.02285 0.02264 2.87951 R3 2.11498 0.00217 0.00000 0.00237 0.00237 2.11734 R4 2.11721 0.00267 0.00000 0.00362 0.00362 2.12083 R5 2.78205 -0.00163 0.00000 -0.00692 -0.00669 2.77536 R6 2.12309 0.00288 0.00000 0.00188 0.00188 2.12497 R7 3.03179 -0.00957 0.00000 0.02570 0.02647 3.05826 R8 2.88220 -0.02513 0.00000 -0.09815 -0.09842 2.78378 R9 2.68886 0.00193 0.00000 -0.01144 -0.01120 2.67766 R10 2.07259 0.00203 0.00000 0.00608 0.00608 2.07867 R11 4.80670 -0.02153 0.00000 0.18311 0.18228 4.98898 R12 2.10409 0.00154 0.00000 0.00688 0.00688 2.11096 R13 2.17189 0.00043 0.00000 -0.00888 -0.00888 2.16300 R14 2.56107 0.00105 0.00000 0.01044 0.01097 2.57204 R15 2.06807 0.00138 0.00000 0.00282 0.00282 2.07089 R16 2.07720 0.00128 0.00000 0.00316 0.00316 2.08036 R17 2.61937 0.00134 0.00000 0.00159 0.00132 2.62069 R18 2.90486 0.00327 0.00000 -0.00600 -0.00591 2.89895 R19 2.30728 0.00379 0.00000 0.00180 0.00180 2.30908 R20 2.69757 0.00071 0.00000 0.00967 0.00941 2.70698 R21 2.74391 0.00687 0.00000 -0.01137 -0.01125 2.73266 R22 2.31609 0.00436 0.00000 0.00250 0.00250 2.31859 R23 2.81325 0.00402 0.00000 -0.01761 -0.01743 2.79582 R24 2.05627 0.00124 0.00000 -0.00203 -0.00203 2.05424 R25 2.08591 0.00262 0.00000 0.00735 0.00735 2.09326 A1 1.97189 -0.00544 0.00000 -0.00313 -0.00351 1.96838 A2 1.88517 0.00177 0.00000 0.00442 0.00468 1.88985 A3 1.93519 0.00096 0.00000 -0.00056 -0.00062 1.93457 A4 1.95377 0.00237 0.00000 -0.00787 -0.00822 1.94555 A5 1.87530 0.00122 0.00000 0.00297 0.00356 1.87887 A6 1.83837 -0.00053 0.00000 0.00460 0.00454 1.84291 A7 1.95878 -0.00084 0.00000 -0.00378 -0.00494 1.95384 A8 1.87702 0.00232 0.00000 0.01112 0.01116 1.88818 A9 2.00638 -0.00352 0.00000 -0.01490 -0.01404 1.99234 A10 1.93886 -0.00275 0.00000 -0.00266 -0.00218 1.93668 A11 1.89125 -0.00061 0.00000 -0.00380 -0.00366 1.88758 A12 1.78421 0.00589 0.00000 0.01595 0.01549 1.79969 A13 2.05849 0.00026 0.00000 0.03995 0.03711 2.09560 A14 2.09734 -0.00062 0.00000 -0.00747 -0.01002 2.08732 A15 1.76813 -0.00119 0.00000 -0.04029 -0.03970 1.72842 A16 2.05495 0.00033 0.00000 0.01262 0.01076 2.06571 A17 1.42899 0.00298 0.00000 -0.04186 -0.04062 1.38837 A18 1.85670 -0.00127 0.00000 -0.02218 -0.02250 1.83420 A19 1.95170 0.00758 0.00000 0.02008 0.01886 1.97056 A20 1.78872 0.00299 0.00000 0.03171 0.03060 1.81931 A21 1.83402 0.01071 0.00000 0.04667 0.04691 1.88094 A22 1.80098 0.00167 0.00000 0.02924 0.02834 1.82932 A23 1.67827 0.00537 0.00000 0.04752 0.04523 1.72350 A24 2.02989 -0.00061 0.00000 0.00532 0.00457 2.03446 A25 2.09678 -0.00063 0.00000 -0.00140 -0.00125 2.09553 A26 2.15547 0.00119 0.00000 -0.00538 -0.00529 2.15018 A27 2.06423 -0.00090 0.00000 0.01104 0.01043 2.07466 A28 2.08252 0.00036 0.00000 -0.00186 -0.00162 2.08089 A29 2.13642 0.00054 0.00000 -0.00929 -0.00904 2.12738 A30 1.93025 0.00343 0.00000 -0.00491 -0.00475 1.92550 A31 2.05371 -0.00326 0.00000 -0.00154 -0.00166 2.05204 A32 2.29887 -0.00011 0.00000 0.00681 0.00669 2.30556 A33 1.88611 -0.00129 0.00000 -0.00220 -0.00238 1.88372 A34 1.91042 0.00045 0.00000 -0.00489 -0.00464 1.90578 A35 1.98641 -0.00126 0.00000 -0.00563 -0.00578 1.98063 A36 2.38323 0.00094 0.00000 0.01141 0.01125 2.39448 A37 1.30358 0.01435 0.00000 0.00057 0.00104 1.30462 A38 1.74950 -0.00188 0.00000 -0.02907 -0.02992 1.71959 A39 2.14960 -0.00675 0.00000 -0.03087 -0.03094 2.11867 A40 1.88405 0.00001 0.00000 0.00497 0.00468 1.88873 A41 1.96491 -0.00268 0.00000 0.03800 0.03757 2.00248 A42 2.20410 0.00210 0.00000 0.01299 0.01039 2.21449 A43 1.80217 0.01267 0.00000 0.02253 0.02229 1.82446 A44 1.88803 0.00407 0.00000 0.01943 0.01958 1.90760 A45 1.99961 -0.01117 0.00000 -0.05069 -0.05071 1.94889 A46 1.77042 -0.00237 0.00000 0.00340 0.00328 1.77370 A47 1.93996 -0.00291 0.00000 0.01146 0.01159 1.95154 A48 2.03607 0.00212 0.00000 0.00307 0.00268 2.03875 A49 3.78572 0.01829 0.00000 0.06675 0.06577 3.85149 A50 2.62387 -0.01660 0.00000 -0.13268 -0.13331 2.49056 D1 -0.85456 -0.00265 0.00000 -0.00539 -0.00484 -0.85940 D2 -2.99210 -0.00025 0.00000 -0.00728 -0.00660 -2.99870 D3 1.31733 -0.00706 0.00000 -0.02594 -0.02504 1.29228 D4 1.31631 -0.00203 0.00000 -0.01437 -0.01435 1.30196 D5 -0.82123 0.00037 0.00000 -0.01627 -0.01611 -0.83734 D6 -2.79499 -0.00644 0.00000 -0.03492 -0.03455 -2.82954 D7 -2.96090 -0.00114 0.00000 -0.00664 -0.00655 -2.96745 D8 1.18475 0.00126 0.00000 -0.00853 -0.00831 1.17644 D9 -0.78901 -0.00555 0.00000 -0.02718 -0.02675 -0.81577 D10 0.15692 0.00439 0.00000 0.07262 0.07276 0.22968 D11 -1.76122 -0.00191 0.00000 0.01553 0.01561 -1.74561 D12 -1.97597 0.00432 0.00000 0.07506 0.07536 -1.90061 D13 2.38908 -0.00198 0.00000 0.01797 0.01822 2.40729 D14 2.29702 0.00296 0.00000 0.07198 0.07222 2.36924 D15 0.37888 -0.00334 0.00000 0.01489 0.01507 0.39396 D16 0.84588 -0.00066 0.00000 -0.02656 -0.02604 0.81984 D17 -2.34310 -0.00173 0.00000 -0.05993 -0.05935 -2.40245 D18 2.94797 -0.00020 0.00000 -0.01678 -0.01668 2.93130 D19 -0.24100 -0.00127 0.00000 -0.05015 -0.04999 -0.29099 D20 -1.38846 0.00504 0.00000 -0.00128 -0.00142 -1.38988 D21 1.70575 0.00398 0.00000 -0.03465 -0.03473 1.67102 D22 0.47151 0.00809 0.00000 0.00132 0.00184 0.47335 D23 -1.39538 0.00404 0.00000 -0.01854 -0.01868 -1.41405 D24 2.58369 0.00693 0.00000 0.00275 0.00269 2.58638 D25 2.67849 0.00380 0.00000 -0.01814 -0.01800 2.66049 D26 0.81160 -0.00025 0.00000 -0.03800 -0.03852 0.77308 D27 -1.49251 0.00263 0.00000 -0.01671 -0.01715 -1.50967 D28 -1.55609 0.00328 0.00000 -0.01498 -0.01447 -1.57056 D29 2.86021 -0.00076 0.00000 -0.03484 -0.03499 2.82522 D30 0.55609 0.00212 0.00000 -0.01355 -0.01362 0.54247 D31 0.60074 -0.00387 0.00000 -0.11212 -0.11279 0.48795 D32 -2.02312 0.01273 0.00000 0.02056 0.02051 -2.00261 D33 2.51107 0.00336 0.00000 -0.05312 -0.05394 2.45713 D34 -2.94924 -0.00388 0.00000 0.01214 0.01172 -2.93752 D35 0.71008 0.01272 0.00000 0.14482 0.14503 0.85511 D36 -1.03891 0.00334 0.00000 0.07114 0.07057 -0.96834 D37 -0.91293 -0.00671 0.00000 -0.05005 -0.04940 -0.96232 D38 2.74639 0.00989 0.00000 0.08263 0.08391 2.83031 D39 0.99740 0.00052 0.00000 0.00895 0.00946 1.00686 D40 -0.67689 0.00130 0.00000 0.08842 0.08948 -0.58741 D41 2.47195 0.00205 0.00000 0.10463 0.10592 2.57787 D42 2.86308 0.00154 0.00000 -0.02782 -0.02849 2.83459 D43 -0.27126 0.00229 0.00000 -0.01161 -0.01206 -0.28332 D44 1.04291 0.00148 0.00000 0.01860 0.01820 1.06111 D45 -2.09144 0.00222 0.00000 0.03481 0.03464 -2.05680 D46 -1.09401 0.00043 0.00000 -0.00706 -0.00737 -1.10138 D47 0.75560 0.00245 0.00000 0.00495 0.00466 0.76027 D48 -2.96602 -0.00552 0.00000 -0.05549 -0.05484 -3.02086 D49 -3.13624 -0.00035 0.00000 -0.04387 -0.04410 3.10285 D50 -1.28663 0.00166 0.00000 -0.03186 -0.03206 -1.31869 D51 1.27493 -0.00631 0.00000 -0.09230 -0.09156 1.18337 D52 1.11150 -0.00148 0.00000 -0.04653 -0.04675 1.06475 D53 2.96112 0.00054 0.00000 -0.03451 -0.03471 2.92640 D54 -0.76051 -0.00743 0.00000 -0.09496 -0.09421 -0.85473 D55 -0.07945 0.00079 0.00000 -0.02792 -0.02737 -0.10682 D56 3.05466 0.00002 0.00000 -0.04463 -0.04423 3.01043 D57 3.11129 0.00195 0.00000 0.00656 0.00695 3.11824 D58 -0.03779 0.00118 0.00000 -0.01015 -0.00991 -0.04769 D59 -0.13492 -0.00091 0.00000 -0.00701 -0.00704 -0.14196 D60 3.03187 -0.00314 0.00000 -0.02014 -0.02010 3.01177 D61 -1.70387 -0.00746 0.00000 -0.01783 -0.01808 -1.72194 D62 0.25093 0.00009 0.00000 0.01125 0.01150 0.26243 D63 2.42714 -0.00033 0.00000 0.02287 0.02283 2.44997 D64 1.40783 -0.00486 0.00000 -0.00245 -0.00267 1.40516 D65 -2.92055 0.00268 0.00000 0.02663 0.02690 -2.89365 D66 -0.74435 0.00226 0.00000 0.03825 0.03823 -0.70612 D67 -0.04488 0.00121 0.00000 0.00087 0.00070 -0.04418 D68 -3.11593 -0.00022 0.00000 -0.00975 -0.00987 -3.12580 D69 1.88614 0.00102 0.00000 -0.02524 -0.02568 1.86046 D70 0.21011 -0.00121 0.00000 0.00714 0.00747 0.21757 D71 -2.30219 -0.00148 0.00000 -0.06145 -0.06178 -2.36397 D72 -1.34935 0.00279 0.00000 -0.01246 -0.01278 -1.36213 D73 -3.02539 0.00056 0.00000 0.01992 0.02037 -3.00502 D74 0.74550 0.00028 0.00000 -0.04867 -0.04888 0.69662 D75 0.27550 0.00090 0.00000 0.02770 0.02761 0.30311 D76 -1.61330 -0.01337 0.00000 -0.00474 -0.00503 -1.61833 D77 2.55983 -0.00923 0.00000 -0.02301 -0.02328 2.53655 D78 1.62085 0.01552 0.00000 0.02039 0.02027 1.64112 D79 -0.26795 0.00125 0.00000 -0.01204 -0.01237 -0.28031 D80 -2.37801 0.00539 0.00000 -0.03031 -0.03062 -2.40862 D81 -2.26061 0.01344 0.00000 0.11212 0.11263 -2.14798 D82 2.13377 -0.00083 0.00000 0.07968 0.08000 2.21377 D83 0.02371 0.00331 0.00000 0.06141 0.06175 0.08546 Item Value Threshold Converged? Maximum Force 0.025133 0.000450 NO RMS Force 0.005541 0.000300 NO Maximum Displacement 0.169774 0.001800 NO RMS Displacement 0.033817 0.001200 NO Predicted change in Energy=-1.270365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442347 0.774268 1.262351 2 6 0 1.521009 1.302989 -0.165492 3 6 0 1.946404 -1.359750 0.066073 4 6 0 1.512671 -0.746229 1.333168 5 1 0 2.261976 1.250992 1.859299 6 1 0 0.485680 1.093974 1.754412 7 1 0 1.963640 -1.334631 2.168790 8 1 0 0.422860 -1.072939 1.458513 9 6 0 2.640904 0.711362 -0.908974 10 6 0 2.783662 -0.639368 -0.821518 11 1 0 1.852074 -2.447033 -0.071327 12 1 0 1.614819 2.422650 -0.120443 13 1 0 3.263967 1.339959 -1.555177 14 1 0 3.513902 -1.188010 -1.436076 15 6 0 -0.952849 1.046786 0.015822 16 8 0 -1.297374 -0.264283 0.308473 17 6 0 -0.609282 -1.117430 -0.613833 18 6 0 0.140816 -0.304096 -1.544928 19 6 0 0.170061 1.082118 -1.028767 20 1 0 0.060659 -0.611612 -2.584498 21 1 0 0.019626 1.893640 -1.767557 22 8 0 -1.549132 1.933913 0.607868 23 8 0 -0.856848 -2.308715 -0.455881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524621 0.000000 3 C 2.497836 2.706429 0.000000 4 C 1.523769 2.538769 1.473113 0.000000 5 H 1.120449 2.156737 3.182957 2.197080 0.000000 6 H 1.122296 2.191261 3.317373 2.149071 1.786304 7 H 2.353897 3.549906 2.102937 1.117073 2.621113 8 H 2.118963 3.080317 2.083827 1.144613 2.990590 9 C 2.480957 1.468657 2.392185 2.902531 2.845721 10 C 2.853069 2.407782 1.416958 2.503900 3.321506 11 H 3.510463 3.765784 1.099982 2.231711 4.191744 12 H 2.158478 1.124487 3.801484 3.487867 2.389764 13 H 3.402466 2.229461 3.413627 3.970108 3.559572 14 H 3.927261 3.433815 2.177842 3.445114 4.286671 15 C 2.713865 2.493690 3.768237 3.321008 3.711497 16 O 3.081321 3.259488 3.432332 3.029625 4.167744 17 C 3.362702 3.255392 2.655658 2.903668 4.468772 18 C 3.276838 2.527944 2.640053 3.218837 4.301905 19 C 2.638693 1.618360 3.211976 3.274782 3.570091 20 H 4.316013 3.413196 3.337855 4.180260 5.297398 21 H 3.529514 2.273683 4.202287 4.337349 4.312217 22 O 3.274458 3.228299 4.833273 4.133263 4.069030 23 O 4.212291 4.333928 3.005194 3.355097 5.268646 6 7 8 9 10 6 H 0.000000 7 H 2.873012 0.000000 8 H 2.187924 1.716676 0.000000 9 C 3.447464 3.757313 3.702491 0.000000 10 C 3.862721 3.177699 3.310576 1.361065 0.000000 11 H 4.211779 2.503599 2.504236 3.361452 2.167555 12 H 2.560355 4.413549 4.016591 2.145492 3.351664 13 H 4.328137 4.765733 4.793359 1.095865 2.164874 14 H 4.955481 3.926814 4.236322 2.155824 1.100881 15 C 2.257053 4.337318 2.909840 3.725965 4.183990 16 O 2.667373 3.903925 2.221648 4.236047 4.251168 17 C 3.420210 3.796063 2.315581 3.741028 3.432746 18 C 3.599886 4.263378 3.113090 2.772369 2.760502 19 C 2.801042 4.391124 3.300718 2.501375 3.136460 20 H 4.681432 5.170864 4.085334 3.348925 3.244012 21 H 3.641557 5.449380 4.401217 3.001007 3.866654 22 O 2.482040 5.045733 3.695066 4.620805 5.238132 23 O 4.273882 3.974026 2.613369 4.643320 4.021657 11 12 13 14 15 11 H 0.000000 12 H 4.875706 0.000000 13 H 4.305410 2.439338 0.000000 14 H 2.491856 4.286522 2.543085 0.000000 15 C 4.481290 2.916246 4.509494 5.201364 0.000000 16 O 3.850671 3.985529 5.181951 5.200491 1.386810 17 C 2.849636 4.209777 4.682622 4.204962 2.279986 18 C 3.113211 3.411303 3.529461 3.488677 2.336006 19 C 4.025018 2.170116 3.148944 4.062101 1.534060 20 H 3.590817 4.206391 3.889642 3.684562 3.246405 21 H 5.007644 2.353185 3.298093 4.670804 2.200752 22 O 5.587682 3.283274 5.310129 6.289549 1.221911 23 O 2.739575 5.348595 5.612699 4.617382 3.389853 16 17 18 19 20 16 O 0.000000 17 C 1.432474 0.000000 18 C 2.346289 1.446063 0.000000 19 C 2.398827 2.370139 1.479482 0.000000 20 H 3.214682 2.142007 1.087059 2.302388 0.000000 21 H 3.271242 3.285292 2.212305 1.107704 2.635406 22 O 2.232730 3.418562 3.535412 2.521855 4.388887 23 O 2.226658 1.226946 2.489951 3.588940 2.872802 21 22 23 21 H 0.000000 22 O 2.846975 0.000000 23 O 4.488707 4.428398 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 -0.637650 -1.132711 1.281492 2 6 0 -0.733780 -1.445324 -0.207636 3 6 0 -1.632906 1.013233 0.479262 4 6 0 -0.987307 0.314858 1.604223 5 1 0 -1.300080 -1.847655 1.834164 6 1 0 0.399724 -1.325598 1.663850 7 1 0 -1.469989 0.668823 2.547398 8 1 0 0.027921 0.829654 1.724368 9 6 0 -2.003086 -0.983832 -0.784560 10 6 0 -2.390221 0.282405 -0.469492 11 1 0 -1.757082 2.105523 0.517256 12 1 0 -0.610678 -2.554954 -0.341939 13 1 0 -2.548021 -1.619424 -1.491660 14 1 0 -3.259402 0.760566 -0.946805 15 6 0 1.653725 -0.731221 -0.116174 16 8 0 1.767969 0.562886 0.369086 17 6 0 0.856987 1.390640 -0.363659 18 6 0 0.198869 0.593742 -1.375059 19 6 0 0.474636 -0.832055 -1.092351 20 1 0 0.132770 1.064037 -2.352889 21 1 0 0.713375 -1.476575 -1.961032 22 8 0 2.453784 -1.560450 0.290459 23 8 0 0.887731 2.569713 -0.025666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2115608 0.9444126 0.7404607 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 476.0966635274 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.005794 0.004761 0.007352 Ang= -1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.192522725057E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9996 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 0.010318543 -0.009173581 0.007425270 2 6 -0.012287655 0.018971845 -0.015812579 3 6 0.003578837 0.012795627 -0.022625765 4 6 -0.033222375 -0.009469996 -0.019185220 5 1 0.002833104 -0.001982595 -0.000771508 6 1 0.000146727 0.002418680 0.001064296 7 1 0.013494567 0.016300595 0.006404985 8 1 -0.000695634 -0.001657072 0.004217332 9 6 0.001929660 0.003413420 0.004229866 10 6 0.005759326 -0.004693182 0.001406974 11 1 -0.004929906 -0.001650168 0.001096305 12 1 0.001427132 0.000903512 0.001932472 13 1 -0.000468432 0.000723574 -0.000824684 14 1 -0.001420310 -0.000529058 -0.001923441 15 6 -0.000612109 0.003437826 -0.003403652 16 8 -0.001334602 -0.000844245 0.001792513 17 6 -0.017965237 0.002168524 -0.007712286 18 6 -0.002539629 -0.014557027 0.022131317 19 6 0.014556620 -0.019232589 0.022074583 20 1 0.016816111 0.002866805 -0.002880043 21 1 0.004819143 0.000958786 -0.001291870 22 8 -0.001722881 0.000726371 0.000651482 23 8 0.001518999 -0.001896054 0.002003654 ------------------------------------------------------------------- Cartesian Forces: Max 0.033222375 RMS 0.009669415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018049455 RMS 0.003963384 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 --- -0.02602 0.00571 0.00891 0.01043 0.01173 Eigenvalues --- 0.01351 0.01374 0.01575 0.02080 0.02204 Eigenvalues --- 0.02597 0.02998 0.03020 0.03522 0.03727 Eigenvalues --- 0.04117 0.04302 0.04485 0.04643 0.04901 Eigenvalues --- 0.05577 0.05773 0.06021 0.06343 0.06714 Eigenvalues --- 0.07899 0.08238 0.08659 0.08981 0.10385 Eigenvalues --- 0.10584 0.12204 0.12786 0.13601 0.14242 Eigenvalues --- 0.15989 0.17739 0.19043 0.20923 0.22562 Eigenvalues --- 0.27438 0.29081 0.30884 0.31633 0.32607 Eigenvalues --- 0.35884 0.37242 0.37486 0.37548 0.38536 Eigenvalues --- 0.39391 0.40061 0.40371 0.41627 0.41746 Eigenvalues --- 0.42477 0.44149 0.44489 0.56528 0.62971 Eigenvalues --- 0.76329 1.34737 1.35941 Eigenvectors required to have negative eigenvalues: R11 D32 D31 R7 D41 1 0.69287 -0.18709 -0.17694 0.17641 0.16559 D33 D40 A37 A17 D21 1 -0.16281 0.15951 -0.12136 -0.12085 -0.11306 RFO step: Lambda0=1.582007813D-02 Lambda=-2.78113020D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.03778036 RMS(Int)= 0.00179885 Iteration 2 RMS(Cart)= 0.00205491 RMS(Int)= 0.00080016 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00080016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88112 -0.00023 0.00000 -0.00094 -0.00152 2.87960 R2 2.87951 -0.00528 0.00000 -0.02347 -0.02408 2.85542 R3 2.11734 0.00082 0.00000 0.00313 0.00313 2.12047 R4 2.12083 0.00103 0.00000 0.00296 0.00296 2.12379 R5 2.77536 0.00010 0.00000 -0.00990 -0.00935 2.76601 R6 2.12497 0.00110 0.00000 0.00092 0.00092 2.12589 R7 3.05826 -0.01275 0.00000 0.00185 0.00213 3.06039 R8 2.78378 0.00390 0.00000 0.03436 0.03437 2.81815 R9 2.67766 -0.00066 0.00000 -0.02817 -0.02813 2.64953 R10 2.07867 0.00192 0.00000 0.00086 0.00086 2.07953 R11 4.98898 -0.01805 0.00000 0.21067 0.21054 5.19951 R12 2.11096 0.00165 0.00000 0.00475 0.00475 2.11571 R13 2.16300 0.00160 0.00000 -0.00549 -0.00549 2.15752 R14 2.57204 0.00194 0.00000 0.01539 0.01594 2.58798 R15 2.07089 0.00064 0.00000 0.00283 0.00283 2.07372 R16 2.08036 0.00040 0.00000 0.00272 0.00272 2.08309 R17 2.62069 0.00097 0.00000 0.00169 0.00140 2.62209 R18 2.89895 0.00202 0.00000 -0.00343 -0.00337 2.89559 R19 2.30908 0.00168 0.00000 0.00113 0.00113 2.31021 R20 2.70698 0.00002 0.00000 0.00984 0.00960 2.71659 R21 2.73266 0.00538 0.00000 -0.01544 -0.01529 2.71737 R22 2.31859 0.00179 0.00000 0.00117 0.00117 2.31977 R23 2.79582 0.00343 0.00000 -0.01774 -0.01738 2.77843 R24 2.05424 0.00070 0.00000 -0.00411 -0.00411 2.05014 R25 2.09326 0.00091 0.00000 0.00600 0.00600 2.09926 A1 1.96838 -0.00204 0.00000 0.00853 0.00727 1.97564 A2 1.88985 0.00063 0.00000 -0.00336 -0.00315 1.88670 A3 1.93457 0.00019 0.00000 -0.00527 -0.00481 1.92976 A4 1.94555 0.00072 0.00000 -0.01216 -0.01178 1.93376 A5 1.87887 0.00052 0.00000 0.00732 0.00775 1.88661 A6 1.84291 0.00012 0.00000 0.00455 0.00440 1.84731 A7 1.95384 0.00059 0.00000 0.00310 0.00246 1.95630 A8 1.88818 0.00059 0.00000 0.00321 0.00338 1.89157 A9 1.99234 -0.00189 0.00000 -0.01185 -0.01165 1.98069 A10 1.93668 -0.00167 0.00000 0.00137 0.00155 1.93823 A11 1.88758 -0.00162 0.00000 -0.00690 -0.00664 1.88094 A12 1.79969 0.00421 0.00000 0.01189 0.01167 1.81136 A13 2.09560 -0.00080 0.00000 0.02100 0.01695 2.11255 A14 2.08732 0.00045 0.00000 -0.00653 -0.00979 2.07754 A15 1.72842 -0.00283 0.00000 -0.06367 -0.06269 1.66573 A16 2.06571 0.00038 0.00000 0.02064 0.01894 2.08465 A17 1.38837 0.00278 0.00000 -0.04218 -0.04148 1.34689 A18 1.83420 0.00003 0.00000 -0.01221 -0.01280 1.82140 A19 1.97056 0.00312 0.00000 0.00973 0.00879 1.97935 A20 1.81931 0.00183 0.00000 0.03954 0.03920 1.85852 A21 1.88094 0.00762 0.00000 -0.00071 -0.00030 1.88064 A22 1.82932 0.00219 0.00000 0.02249 0.02153 1.85085 A23 1.72350 0.00319 0.00000 0.04700 0.04669 1.77019 A24 2.03446 0.00134 0.00000 0.01373 0.01338 2.04784 A25 2.09553 -0.00120 0.00000 -0.00362 -0.00373 2.09180 A26 2.15018 -0.00021 0.00000 -0.01260 -0.01262 2.13756 A27 2.07466 -0.00214 0.00000 0.01145 0.01066 2.08532 A28 2.08089 0.00093 0.00000 0.00085 0.00115 2.08204 A29 2.12738 0.00120 0.00000 -0.01278 -0.01251 2.11487 A30 1.92550 0.00274 0.00000 -0.00557 -0.00542 1.92008 A31 2.05204 -0.00220 0.00000 0.00041 0.00029 2.05233 A32 2.30556 -0.00051 0.00000 0.00534 0.00522 2.31077 A33 1.88372 -0.00084 0.00000 -0.00290 -0.00304 1.88069 A34 1.90578 0.00035 0.00000 -0.00393 -0.00366 1.90212 A35 1.98063 -0.00053 0.00000 -0.00631 -0.00656 1.97407 A36 2.39448 0.00032 0.00000 0.01171 0.01146 2.40594 A37 1.30462 0.01181 0.00000 0.00665 0.00726 1.31188 A38 1.71959 -0.00148 0.00000 -0.03331 -0.03409 1.68550 A39 2.11867 -0.00610 0.00000 -0.05780 -0.05836 2.06031 A40 1.88873 -0.00002 0.00000 0.00571 0.00532 1.89405 A41 2.00248 -0.00133 0.00000 0.05198 0.05155 2.05402 A42 2.21449 0.00111 0.00000 0.01240 0.00627 2.22076 A43 1.82446 0.00798 0.00000 0.02019 0.02000 1.84446 A44 1.90760 0.00438 0.00000 0.02679 0.02679 1.93440 A45 1.94889 -0.00835 0.00000 -0.04916 -0.04916 1.89973 A46 1.77370 -0.00187 0.00000 0.00218 0.00209 1.77579 A47 1.95154 -0.00138 0.00000 0.00832 0.00836 1.95990 A48 2.03875 0.00085 0.00000 -0.00033 -0.00053 2.03822 A49 3.85149 0.01074 0.00000 0.00902 0.00849 3.85999 A50 2.49056 -0.01198 0.00000 -0.12487 -0.12516 2.36540 D1 -0.85940 -0.00156 0.00000 -0.00367 -0.00361 -0.86301 D2 -2.99870 -0.00025 0.00000 -0.00961 -0.00952 -3.00822 D3 1.29228 -0.00474 0.00000 -0.01965 -0.01946 1.27282 D4 1.30196 -0.00157 0.00000 -0.01588 -0.01606 1.28590 D5 -0.83734 -0.00025 0.00000 -0.02182 -0.02197 -0.85931 D6 -2.82954 -0.00475 0.00000 -0.03186 -0.03191 -2.86145 D7 -2.96745 -0.00095 0.00000 -0.01524 -0.01520 -2.98265 D8 1.17644 0.00036 0.00000 -0.02118 -0.02111 1.15532 D9 -0.81577 -0.00413 0.00000 -0.03122 -0.03105 -0.84682 D10 0.22968 0.00304 0.00000 0.08061 0.08036 0.31004 D11 -1.74561 -0.00200 0.00000 0.02721 0.02678 -1.71883 D12 -1.90061 0.00317 0.00000 0.08782 0.08795 -1.81265 D13 2.40729 -0.00188 0.00000 0.03442 0.03436 2.44166 D14 2.36924 0.00233 0.00000 0.08461 0.08454 2.45378 D15 0.39396 -0.00271 0.00000 0.03121 0.03095 0.42490 D16 0.81984 0.00041 0.00000 -0.02813 -0.02824 0.79160 D17 -2.40245 -0.00046 0.00000 -0.06189 -0.06206 -2.46450 D18 2.93130 0.00040 0.00000 -0.02093 -0.02110 2.91020 D19 -0.29099 -0.00047 0.00000 -0.05469 -0.05491 -0.34590 D20 -1.38988 0.00365 0.00000 -0.00990 -0.01011 -1.39999 D21 1.67102 0.00277 0.00000 -0.04366 -0.04393 1.62709 D22 0.47335 0.00510 0.00000 -0.00958 -0.00912 0.46423 D23 -1.41405 0.00189 0.00000 -0.03157 -0.03203 -1.44608 D24 2.58638 0.00385 0.00000 -0.01369 -0.01366 2.57272 D25 2.66049 0.00324 0.00000 -0.01943 -0.01922 2.64127 D26 0.77308 0.00003 0.00000 -0.04142 -0.04212 0.73096 D27 -1.50967 0.00199 0.00000 -0.02354 -0.02376 -1.53342 D28 -1.57056 0.00270 0.00000 -0.01502 -0.01464 -1.58520 D29 2.82522 -0.00051 0.00000 -0.03701 -0.03754 2.78768 D30 0.54247 0.00145 0.00000 -0.01913 -0.01917 0.52330 D31 0.48795 -0.00275 0.00000 -0.13192 -0.13240 0.35555 D32 -2.00261 0.00923 0.00000 -0.00705 -0.00723 -2.00984 D33 2.45713 0.00211 0.00000 -0.06789 -0.06819 2.38894 D34 -2.93752 -0.00259 0.00000 0.01230 0.01136 -2.92616 D35 0.85511 0.00939 0.00000 0.13717 0.13652 0.99163 D36 -0.96834 0.00227 0.00000 0.07633 0.07556 -0.89278 D37 -0.96232 -0.00431 0.00000 -0.04901 -0.04849 -1.01081 D38 2.83031 0.00767 0.00000 0.07586 0.07667 2.90698 D39 1.00686 0.00055 0.00000 0.01502 0.01572 1.02257 D40 -0.58741 0.00172 0.00000 0.10772 0.10815 -0.47925 D41 2.57787 0.00252 0.00000 0.13015 0.13068 2.70855 D42 2.83459 0.00155 0.00000 -0.03036 -0.03157 2.80302 D43 -0.28332 0.00235 0.00000 -0.00793 -0.00904 -0.29236 D44 1.06111 0.00012 0.00000 0.00678 0.00685 1.06796 D45 -2.05680 0.00092 0.00000 0.02921 0.02938 -2.02742 D46 -1.10138 0.00032 0.00000 -0.01393 -0.01395 -1.11533 D47 0.76027 0.00154 0.00000 0.00048 0.00017 0.76043 D48 -3.02086 -0.00503 0.00000 -0.08254 -0.08062 -3.10148 D49 3.10285 0.00057 0.00000 -0.03982 -0.04045 3.06240 D50 -1.31869 0.00179 0.00000 -0.02541 -0.02633 -1.34502 D51 1.18337 -0.00479 0.00000 -0.10842 -0.10712 1.07625 D52 1.06475 -0.00040 0.00000 -0.05329 -0.05349 1.01126 D53 2.92640 0.00082 0.00000 -0.03888 -0.03937 2.88703 D54 -0.85473 -0.00575 0.00000 -0.12190 -0.12016 -0.97488 D55 -0.10682 0.00103 0.00000 -0.02101 -0.02124 -0.12806 D56 3.01043 0.00020 0.00000 -0.04387 -0.04400 2.96643 D57 3.11824 0.00198 0.00000 0.01340 0.01303 3.13127 D58 -0.04769 0.00115 0.00000 -0.00945 -0.00973 -0.05743 D59 -0.14196 -0.00094 0.00000 -0.00707 -0.00703 -0.14898 D60 3.01177 -0.00293 0.00000 -0.02044 -0.02037 2.99140 D61 -1.72194 -0.00698 0.00000 -0.02423 -0.02444 -1.74638 D62 0.26243 -0.00021 0.00000 0.01255 0.01274 0.27517 D63 2.44997 -0.00112 0.00000 0.01799 0.01798 2.46795 D64 1.40516 -0.00461 0.00000 -0.00831 -0.00849 1.39666 D65 -2.89365 0.00216 0.00000 0.02846 0.02868 -2.86497 D66 -0.70612 0.00125 0.00000 0.03390 0.03393 -0.67219 D67 -0.04418 0.00155 0.00000 -0.00046 -0.00068 -0.04487 D68 -3.12580 -0.00027 0.00000 -0.02014 -0.02022 3.13717 D69 1.86046 0.00030 0.00000 -0.02568 -0.02588 1.83458 D70 0.21757 -0.00177 0.00000 0.00972 0.01007 0.22764 D71 -2.36397 -0.00188 0.00000 -0.09026 -0.09103 -2.45500 D72 -1.36213 0.00271 0.00000 -0.00033 -0.00034 -1.36246 D73 -3.00502 0.00064 0.00000 0.03507 0.03561 -2.96940 D74 0.69662 0.00052 0.00000 -0.06490 -0.06548 0.63114 D75 0.30311 -0.00080 0.00000 0.02098 0.02102 0.32413 D76 -1.61833 -0.01038 0.00000 -0.01180 -0.01215 -1.63048 D77 2.53655 -0.00777 0.00000 -0.02360 -0.02385 2.51270 D78 1.64112 0.01122 0.00000 0.01835 0.01843 1.65955 D79 -0.28031 0.00164 0.00000 -0.01443 -0.01475 -0.29506 D80 -2.40862 0.00425 0.00000 -0.02623 -0.02645 -2.43507 D81 -2.14798 0.01027 0.00000 0.15001 0.15069 -1.99730 D82 2.21377 0.00069 0.00000 0.11723 0.11751 2.33128 D83 0.08546 0.00330 0.00000 0.10543 0.10581 0.19127 Item Value Threshold Converged? Maximum Force 0.018049 0.000450 NO RMS Force 0.003963 0.000300 NO Maximum Displacement 0.185092 0.001800 NO RMS Displacement 0.038123 0.001200 NO Predicted change in Energy=-6.661805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449640 0.776261 1.266520 2 6 0 1.525170 1.303213 -0.161289 3 6 0 2.004384 -1.378672 0.106276 4 6 0 1.488201 -0.732123 1.347047 5 1 0 2.294881 1.228122 1.850051 6 1 0 0.507668 1.128633 1.768104 7 1 0 1.972061 -1.236685 2.221560 8 1 0 0.405826 -1.078492 1.456549 9 6 0 2.623669 0.696320 -0.914563 10 6 0 2.781056 -0.660373 -0.813850 11 1 0 1.883218 -2.465116 -0.019914 12 1 0 1.632520 2.422333 -0.121138 13 1 0 3.211902 1.307626 -1.610621 14 1 0 3.476087 -1.204724 -1.473946 15 6 0 -0.964539 1.027338 0.031487 16 8 0 -1.317085 -0.289997 0.287690 17 6 0 -0.632020 -1.120381 -0.665049 18 6 0 0.113451 -0.282524 -1.565067 19 6 0 0.162103 1.076403 -1.005888 20 1 0 0.135191 -0.562417 -2.613000 21 1 0 0.039475 1.916939 -1.721788 22 8 0 -1.569159 1.902662 0.633792 23 8 0 -0.872109 -2.315791 -0.522663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523818 0.000000 3 C 2.509510 2.737471 0.000000 4 C 1.511024 2.533582 1.491303 0.000000 5 H 1.122105 2.154898 3.149685 2.178602 0.000000 6 H 1.123861 2.188229 3.359823 2.145028 1.791855 7 H 2.288444 3.511234 2.120291 1.119588 2.513464 8 H 2.136765 3.089151 2.113938 1.141708 3.007297 9 C 2.478277 1.463708 2.393996 2.905963 2.834433 10 C 2.857363 2.420488 1.402072 2.519147 3.301386 11 H 3.514175 3.787940 1.100439 2.242295 4.160077 12 H 2.160693 1.124974 3.825917 3.482383 2.398010 13 H 3.415531 2.223881 3.409110 3.984912 3.580991 14 H 3.942200 3.437863 2.166396 3.483252 4.285201 15 C 2.723345 2.512353 3.822170 3.292770 3.737821 16 O 3.122463 3.289120 3.500040 3.031063 4.218051 17 C 3.414896 3.283451 2.759036 2.948663 4.517515 18 C 3.305194 2.545212 2.751464 3.251536 4.324780 19 C 2.629006 1.619487 3.264705 3.250478 3.567653 20 H 4.309351 3.379867 3.399208 4.188247 5.271538 21 H 3.495668 2.240336 4.250145 4.305123 4.280112 22 O 3.283637 3.250594 4.880126 4.098570 4.106713 23 O 4.260573 4.356000 3.089979 3.402188 5.312148 6 7 8 9 10 6 H 0.000000 7 H 2.818652 0.000000 8 H 2.231331 1.750245 0.000000 9 C 3.443989 3.741172 3.700129 0.000000 10 C 3.877541 3.193795 3.312288 1.369500 0.000000 11 H 4.243133 2.557566 2.507061 3.367988 2.166459 12 H 2.551115 4.357974 4.031086 2.142667 3.361855 13 H 4.331363 4.764067 4.793241 1.097365 2.166447 14 H 4.976641 3.989973 4.246203 2.157196 1.102322 15 C 2.278924 4.306488 2.888464 3.725563 4.194336 16 O 2.744787 3.931228 2.226293 4.236481 4.259733 17 C 3.503882 3.889380 2.362215 3.736598 3.447149 18 C 3.640989 4.324743 3.138346 2.771729 2.797001 19 C 2.795921 4.363799 3.281245 2.492410 3.148362 20 H 4.710887 5.215525 4.111059 3.265214 3.201115 21 H 3.608321 5.406499 4.382767 2.969778 3.870808 22 O 2.489778 4.991667 3.669438 4.629521 5.252541 23 O 4.360672 4.096894 2.661073 4.631076 4.021295 11 12 13 14 15 11 H 0.000000 12 H 4.894921 0.000000 13 H 4.304571 2.440406 0.000000 14 H 2.498005 4.287701 2.529897 0.000000 15 C 4.506617 2.951952 4.496414 5.193033 0.000000 16 O 3.881714 4.027908 5.164078 5.187927 1.387552 17 C 2.924197 4.239670 4.643820 4.187836 2.282199 18 C 3.206755 3.421806 3.482966 3.487990 2.329546 19 C 4.059155 2.180925 3.117762 4.050322 1.532278 20 H 3.660595 4.166546 3.737376 3.587700 3.275673 21 H 5.049571 2.314152 3.232324 4.649356 2.207579 22 O 5.605686 3.330274 5.315073 6.289111 1.222509 23 O 2.804796 5.374404 5.567042 4.587616 3.390006 16 17 18 19 20 16 O 0.000000 17 C 1.437555 0.000000 18 C 2.340768 1.437972 0.000000 19 C 2.393405 2.360649 1.470283 0.000000 20 H 3.255352 2.166668 1.084885 2.295488 0.000000 21 H 3.278539 3.285257 2.206280 1.110879 2.636403 22 O 2.234072 3.421112 3.527208 2.523593 4.418493 23 O 2.226773 1.227568 2.488395 3.579118 2.908347 21 22 23 21 H 0.000000 22 O 2.852484 0.000000 23 O 4.492760 4.429290 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 -0.672902 -1.180232 1.243073 2 6 0 -0.759320 -1.438096 -0.256280 3 6 0 -1.685384 1.008712 0.549501 4 6 0 -0.972273 0.252384 1.618811 5 1 0 -1.379038 -1.883312 1.758991 6 1 0 0.351148 -1.435690 1.629244 7 1 0 -1.471824 0.485867 2.593188 8 1 0 0.036611 0.769937 1.752186 9 6 0 -2.000756 -0.919987 -0.833205 10 6 0 -2.388343 0.340215 -0.462806 11 1 0 -1.768490 2.102757 0.633903 12 1 0 -0.663234 -2.545112 -0.431921 13 1 0 -2.521168 -1.491338 -1.612269 14 1 0 -3.215840 0.856698 -0.976234 15 6 0 1.649333 -0.739004 -0.109387 16 8 0 1.780669 0.550431 0.386001 17 6 0 0.890555 1.398892 -0.358562 18 6 0 0.240907 0.617232 -1.375778 19 6 0 0.475564 -0.806203 -1.092050 20 1 0 0.092326 1.077283 -2.346990 21 1 0 0.691944 -1.461126 -1.962857 22 8 0 2.442518 -1.581014 0.286095 23 8 0 0.924723 2.570652 0.005762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2042590 0.9337657 0.7356637 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 475.0595525746 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.013171 0.002778 0.005131 Ang= -1.65 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) = -0.246212408233E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 0.006698500 -0.001164488 0.005084363 2 6 -0.008881938 0.013501621 -0.011815242 3 6 -0.009218633 0.015452569 -0.005960455 4 6 -0.015589700 -0.020313459 -0.022890607 5 1 0.001858843 -0.001238706 -0.000742218 6 1 0.000626974 0.002127724 0.000562970 7 1 0.008261531 0.011628551 0.003183964 8 1 0.001164120 -0.001271665 0.002215725 9 6 0.001921646 0.003865665 0.003314775 10 6 0.006311941 -0.003252740 0.000824036 11 1 -0.001737026 -0.001351284 0.002652994 12 1 0.000365943 0.000264209 0.001412137 13 1 -0.000259133 0.000444129 -0.000267640 14 1 -0.001132064 -0.000035614 -0.001213393 15 6 -0.001115504 0.001455625 -0.001258989 16 8 -0.000176763 0.000158209 0.000440373 17 6 -0.017408354 0.000367711 -0.004137158 18 6 -0.001205597 -0.010539423 0.015012845 19 6 0.012140289 -0.011117560 0.014464614 20 1 0.013597633 0.002010361 -0.001042120 21 1 0.002337536 -0.000207328 -0.001079818 22 8 -0.000322865 0.000152559 0.000205988 23 8 0.001762621 -0.000936666 0.001032858 ------------------------------------------------------------------- Cartesian Forces: Max 0.022890607 RMS 0.007310428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012411971 RMS 0.003018298 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 --- -0.02004 0.00521 0.00969 0.01042 0.01271 Eigenvalues --- 0.01370 0.01476 0.01570 0.02020 0.02186 Eigenvalues --- 0.02502 0.02909 0.02996 0.03475 0.03696 Eigenvalues --- 0.04091 0.04295 0.04398 0.04606 0.04881 Eigenvalues --- 0.05387 0.05635 0.05959 0.06194 0.06587 Eigenvalues --- 0.07704 0.08196 0.08632 0.08902 0.10330 Eigenvalues --- 0.10543 0.12102 0.12710 0.13525 0.14238 Eigenvalues --- 0.15906 0.17716 0.18889 0.20832 0.22558 Eigenvalues --- 0.27768 0.28878 0.30805 0.31597 0.32625 Eigenvalues --- 0.35855 0.37225 0.37477 0.37561 0.38517 Eigenvalues --- 0.39383 0.40051 0.40367 0.41620 0.41749 Eigenvalues --- 0.42420 0.44094 0.44494 0.56119 0.62563 Eigenvalues --- 0.75985 1.34736 1.35934 Eigenvectors required to have negative eigenvalues: R11 D32 D33 D31 D40 1 -0.70963 0.21800 0.17581 0.17125 -0.15640 D41 R7 A17 A37 D21 1 -0.15207 -0.14176 0.12438 0.11878 0.11178 RFO step: Lambda0=1.393271657D-02 Lambda=-1.81529153D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.03435097 RMS(Int)= 0.00375612 Iteration 2 RMS(Cart)= 0.00622271 RMS(Int)= 0.00065937 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00065935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87960 -0.00127 0.00000 0.00151 0.00151 2.88111 R2 2.85542 0.00281 0.00000 0.02826 0.02773 2.88315 R3 2.12047 0.00052 0.00000 0.00021 0.00021 2.12068 R4 2.12379 0.00039 0.00000 -0.00073 -0.00073 2.12306 R5 2.76601 -0.00075 0.00000 -0.01036 -0.01022 2.75578 R6 2.12589 0.00035 0.00000 0.00164 0.00164 2.12753 R7 3.06039 -0.00905 0.00000 -0.03186 -0.03127 3.02911 R8 2.81815 -0.01134 0.00000 -0.05211 -0.05229 2.76587 R9 2.64953 0.00142 0.00000 -0.01529 -0.01497 2.63456 R10 2.07953 0.00122 0.00000 0.00358 0.00358 2.08311 R11 5.19951 -0.01241 0.00000 0.24739 0.24690 5.44641 R12 2.11571 0.00082 0.00000 0.00907 0.00907 2.12478 R13 2.15752 -0.00051 0.00000 -0.00279 -0.00279 2.15473 R14 2.58798 0.00171 0.00000 0.01601 0.01649 2.60447 R15 2.07372 0.00028 0.00000 0.00194 0.00194 2.07566 R16 2.08309 0.00003 0.00000 0.00146 0.00146 2.08454 R17 2.62209 0.00009 0.00000 -0.00282 -0.00312 2.61897 R18 2.89559 0.00189 0.00000 0.00542 0.00549 2.90108 R19 2.31021 0.00037 0.00000 0.00049 0.00049 2.31069 R20 2.71659 -0.00073 0.00000 0.00682 0.00659 2.72318 R21 2.71737 0.00605 0.00000 -0.01239 -0.01223 2.70515 R22 2.31977 0.00069 0.00000 0.00046 0.00046 2.32023 R23 2.77843 0.00290 0.00000 -0.01442 -0.01398 2.76445 R24 2.05014 0.00076 0.00000 -0.00334 -0.00334 2.04680 R25 2.09926 0.00028 0.00000 0.00384 0.00384 2.10310 A1 1.97564 -0.00258 0.00000 -0.00052 -0.00108 1.97456 A2 1.88670 0.00063 0.00000 0.00143 0.00162 1.88832 A3 1.92976 0.00016 0.00000 0.00094 0.00102 1.93078 A4 1.93376 0.00092 0.00000 -0.01239 -0.01244 1.92132 A5 1.88661 0.00117 0.00000 0.00439 0.00478 1.89140 A6 1.84731 -0.00015 0.00000 0.00652 0.00645 1.85376 A7 1.95630 -0.00079 0.00000 -0.00750 -0.00828 1.94802 A8 1.89157 0.00110 0.00000 -0.00170 -0.00185 1.88972 A9 1.98069 -0.00115 0.00000 -0.00042 0.00042 1.98111 A10 1.93823 -0.00111 0.00000 0.00132 0.00171 1.93994 A11 1.88094 -0.00029 0.00000 0.00209 0.00214 1.88309 A12 1.81136 0.00243 0.00000 0.00742 0.00704 1.81840 A13 2.11255 0.00026 0.00000 0.02164 0.01827 2.13081 A14 2.07754 -0.00120 0.00000 -0.00917 -0.01099 2.06655 A15 1.66573 -0.00058 0.00000 -0.04817 -0.04744 1.61830 A16 2.08465 0.00073 0.00000 0.00234 0.00104 2.08569 A17 1.34689 0.00182 0.00000 -0.04828 -0.04742 1.29947 A18 1.82140 0.00050 0.00000 -0.00320 -0.00363 1.81777 A19 1.97935 0.00310 0.00000 0.00867 0.00792 1.98727 A20 1.85852 0.00136 0.00000 0.01314 0.01273 1.87125 A21 1.88064 0.00396 0.00000 0.01629 0.01654 1.89718 A22 1.85085 0.00051 0.00000 0.01943 0.01932 1.87017 A23 1.77019 0.00233 0.00000 0.01405 0.01339 1.78359 A24 2.04784 0.00033 0.00000 0.00862 0.00806 2.05590 A25 2.09180 -0.00054 0.00000 -0.00139 -0.00122 2.09058 A26 2.13756 0.00012 0.00000 -0.00989 -0.00977 2.12778 A27 2.08532 -0.00132 0.00000 0.01265 0.01230 2.09762 A28 2.08204 0.00080 0.00000 0.00188 0.00200 2.08405 A29 2.11487 0.00050 0.00000 -0.01502 -0.01486 2.10001 A30 1.92008 0.00286 0.00000 -0.00031 -0.00015 1.91993 A31 2.05233 -0.00163 0.00000 0.00225 0.00216 2.05449 A32 2.31077 -0.00124 0.00000 -0.00196 -0.00206 2.30872 A33 1.88069 -0.00020 0.00000 -0.00278 -0.00296 1.87773 A34 1.90212 -0.00034 0.00000 -0.00648 -0.00622 1.89590 A35 1.97407 0.00062 0.00000 0.00022 -0.00003 1.97404 A36 2.40594 -0.00019 0.00000 0.00729 0.00703 2.41297 A37 1.31188 0.00902 0.00000 0.00532 0.00605 1.31793 A38 1.68550 -0.00098 0.00000 -0.04297 -0.04379 1.64171 A39 2.06031 -0.00479 0.00000 -0.04712 -0.04775 2.01256 A40 1.89405 0.00037 0.00000 0.01048 0.01005 1.90410 A41 2.05402 -0.00055 0.00000 0.03864 0.03785 2.09187 A42 2.22076 -0.00010 0.00000 0.00500 -0.00023 2.22053 A43 1.84446 0.00613 0.00000 0.02504 0.02488 1.86934 A44 1.93440 0.00273 0.00000 0.03000 0.03019 1.96459 A45 1.89973 -0.00595 0.00000 -0.04400 -0.04397 1.85576 A46 1.77579 -0.00213 0.00000 -0.00821 -0.00839 1.76740 A47 1.95990 -0.00087 0.00000 0.00511 0.00520 1.96510 A48 2.03822 0.00112 0.00000 -0.00113 -0.00127 2.03694 A49 3.85999 0.00706 0.00000 0.02496 0.02446 3.88444 A50 2.36540 -0.00808 0.00000 -0.06359 -0.06360 2.30180 D1 -0.86301 -0.00116 0.00000 -0.00277 -0.00252 -0.86554 D2 -3.00822 0.00000 0.00000 0.00169 0.00200 -3.00622 D3 1.27282 -0.00303 0.00000 -0.00611 -0.00572 1.26710 D4 1.28590 -0.00125 0.00000 -0.01791 -0.01793 1.26796 D5 -0.85931 -0.00009 0.00000 -0.01346 -0.01341 -0.87272 D6 -2.86145 -0.00312 0.00000 -0.02125 -0.02113 -2.88259 D7 -2.98265 -0.00098 0.00000 -0.00878 -0.00871 -2.99136 D8 1.15532 0.00018 0.00000 -0.00433 -0.00418 1.15114 D9 -0.84682 -0.00285 0.00000 -0.01212 -0.01191 -0.85873 D10 0.31004 0.00201 0.00000 0.07330 0.07330 0.38334 D11 -1.71883 -0.00115 0.00000 0.03668 0.03679 -1.68205 D12 -1.81265 0.00234 0.00000 0.08094 0.08103 -1.73163 D13 2.44166 -0.00082 0.00000 0.04432 0.04452 2.48618 D14 2.45378 0.00134 0.00000 0.07732 0.07733 2.53111 D15 0.42490 -0.00182 0.00000 0.04070 0.04082 0.46573 D16 0.79160 0.00044 0.00000 -0.02425 -0.02387 0.76773 D17 -2.46450 -0.00033 0.00000 -0.05019 -0.04974 -2.51424 D18 2.91020 0.00051 0.00000 -0.03074 -0.03078 2.87942 D19 -0.34590 -0.00027 0.00000 -0.05668 -0.05665 -0.40256 D20 -1.39999 0.00267 0.00000 -0.02010 -0.02032 -1.42031 D21 1.62709 0.00189 0.00000 -0.04604 -0.04619 1.58090 D22 0.46423 0.00445 0.00000 -0.01334 -0.01281 0.45141 D23 -1.44608 0.00265 0.00000 -0.02941 -0.03000 -1.47608 D24 2.57272 0.00373 0.00000 -0.01649 -0.01651 2.55622 D25 2.64127 0.00241 0.00000 -0.02174 -0.02159 2.61968 D26 0.73096 0.00061 0.00000 -0.03782 -0.03878 0.69218 D27 -1.53342 0.00169 0.00000 -0.02490 -0.02529 -1.55871 D28 -1.58520 0.00222 0.00000 -0.01565 -0.01517 -1.60037 D29 2.78768 0.00041 0.00000 -0.03173 -0.03235 2.75533 D30 0.52330 0.00149 0.00000 -0.01881 -0.01886 0.50444 D31 0.35555 -0.00107 0.00000 -0.11884 -0.11898 0.23657 D32 -2.00984 0.00701 0.00000 -0.05525 -0.05538 -2.06523 D33 2.38894 0.00256 0.00000 -0.08604 -0.08636 2.30257 D34 -2.92616 -0.00271 0.00000 0.00337 0.00327 -2.92289 D35 0.99163 0.00537 0.00000 0.06696 0.06687 1.05849 D36 -0.89278 0.00092 0.00000 0.03617 0.03589 -0.85689 D37 -1.01081 -0.00284 0.00000 -0.03322 -0.03244 -1.04325 D38 2.90698 0.00524 0.00000 0.03037 0.03115 2.93813 D39 1.02257 0.00079 0.00000 -0.00042 0.00017 1.02275 D40 -0.47925 -0.00011 0.00000 0.09552 0.09620 -0.38305 D41 2.70855 0.00041 0.00000 0.10802 0.10881 2.81736 D42 2.80302 0.00169 0.00000 -0.02628 -0.02642 2.77660 D43 -0.29236 0.00222 0.00000 -0.01378 -0.01382 -0.30617 D44 1.06796 0.00023 0.00000 0.00354 0.00327 1.07124 D45 -2.02742 0.00076 0.00000 0.01605 0.01588 -2.01154 D46 -1.11533 0.00097 0.00000 -0.01403 -0.01367 -1.12900 D47 0.76043 0.00193 0.00000 0.00740 0.00752 0.76796 D48 -3.10148 -0.00287 0.00000 -0.06290 -0.06124 3.12047 D49 3.06240 0.00062 0.00000 -0.04743 -0.04799 3.01441 D50 -1.34502 0.00158 0.00000 -0.02600 -0.02680 -1.37182 D51 1.07625 -0.00321 0.00000 -0.09630 -0.09556 0.98069 D52 1.01126 -0.00039 0.00000 -0.04205 -0.04227 0.96900 D53 2.88703 0.00057 0.00000 -0.02062 -0.02107 2.86596 D54 -0.97488 -0.00422 0.00000 -0.09092 -0.08983 -1.06472 D55 -0.12806 0.00029 0.00000 -0.02667 -0.02629 -0.15435 D56 2.96643 -0.00024 0.00000 -0.03894 -0.03854 2.92789 D57 3.13127 0.00113 0.00000 -0.00064 -0.00047 3.13080 D58 -0.05743 0.00060 0.00000 -0.01291 -0.01273 -0.07015 D59 -0.14898 -0.00052 0.00000 -0.00828 -0.00827 -0.15725 D60 2.99140 -0.00209 0.00000 -0.01631 -0.01637 2.97503 D61 -1.74638 -0.00517 0.00000 -0.02149 -0.02175 -1.76813 D62 0.27517 -0.00079 0.00000 0.01736 0.01750 0.29267 D63 2.46795 -0.00130 0.00000 0.01343 0.01331 2.48126 D64 1.39666 -0.00329 0.00000 -0.01186 -0.01206 1.38461 D65 -2.86497 0.00109 0.00000 0.02699 0.02719 -2.83777 D66 -0.67219 0.00058 0.00000 0.02307 0.02300 -0.64919 D67 -0.04487 0.00146 0.00000 -0.00456 -0.00475 -0.04962 D68 3.13717 -0.00018 0.00000 -0.02432 -0.02450 3.11268 D69 1.83458 -0.00022 0.00000 -0.02908 -0.02929 1.80529 D70 0.22764 -0.00200 0.00000 0.01845 0.01887 0.24651 D71 -2.45500 -0.00148 0.00000 -0.08202 -0.08295 -2.53795 D72 -1.36246 0.00206 0.00000 -0.00242 -0.00244 -1.36490 D73 -2.96940 0.00027 0.00000 0.04510 0.04572 -2.92368 D74 0.63114 0.00079 0.00000 -0.05537 -0.05610 0.57504 D75 0.32413 -0.00015 0.00000 0.02165 0.02180 0.34593 D76 -1.63048 -0.00709 0.00000 -0.01404 -0.01412 -1.64460 D77 2.51270 -0.00507 0.00000 -0.01381 -0.01380 2.49889 D78 1.65955 0.00907 0.00000 0.01404 0.01396 1.67351 D79 -0.29506 0.00214 0.00000 -0.02165 -0.02196 -0.31702 D80 -2.43507 0.00416 0.00000 -0.02142 -0.02164 -2.45671 D81 -1.99730 0.00836 0.00000 0.13851 0.13857 -1.85872 D82 2.33128 0.00142 0.00000 0.10281 0.10266 2.43393 D83 0.19127 0.00344 0.00000 0.10305 0.10297 0.29424 Item Value Threshold Converged? Maximum Force 0.012412 0.000450 NO RMS Force 0.003018 0.000300 NO Maximum Displacement 0.141314 0.001800 NO RMS Displacement 0.036677 0.001200 NO Predicted change in Energy=-2.154106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462415 0.783339 1.263606 2 6 0 1.519040 1.303316 -0.168481 3 6 0 2.064090 -1.388553 0.169283 4 6 0 1.492142 -0.739622 1.349955 5 1 0 2.328824 1.218348 1.828822 6 1 0 0.534795 1.149259 1.781115 7 1 0 1.963423 -1.183632 2.269189 8 1 0 0.411897 -1.093765 1.438182 9 6 0 2.602473 0.683493 -0.922554 10 6 0 2.778857 -0.677292 -0.793455 11 1 0 1.934550 -2.477255 0.054866 12 1 0 1.636983 2.422407 -0.133295 13 1 0 3.157914 1.273205 -1.664303 14 1 0 3.443214 -1.220938 -1.486197 15 6 0 -0.979691 1.011143 0.043082 16 8 0 -1.344132 -0.307799 0.262852 17 6 0 -0.662489 -1.116701 -0.715742 18 6 0 0.078762 -0.254493 -1.585422 19 6 0 0.158391 1.077169 -0.985120 20 1 0 0.186966 -0.508680 -2.632718 21 1 0 0.060491 1.944026 -1.676169 22 8 0 -1.587272 1.878426 0.654493 23 8 0 -0.890053 -2.316847 -0.591690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524616 0.000000 3 C 2.505329 2.767186 0.000000 4 C 1.525697 2.545578 1.463633 0.000000 5 H 1.122215 2.156893 3.101627 2.182429 0.000000 6 H 1.123473 2.189383 3.373016 2.161083 1.795993 7 H 2.265211 3.510643 2.112281 1.124385 2.469200 8 H 2.158143 3.090813 2.103983 1.140232 3.028708 9 C 2.467590 1.458298 2.403193 2.902135 2.816207 10 C 2.845692 2.429103 1.394148 2.500745 3.266851 11 H 3.509336 3.809888 1.102335 2.211865 4.118234 12 H 2.160636 1.125839 3.846737 3.495631 2.403810 13 H 3.418675 2.219076 3.412249 3.988987 3.590587 14 H 3.937272 3.436667 2.161178 3.475932 4.263957 15 C 2.739608 2.524635 3.878023 3.298947 3.765378 16 O 3.173137 3.313532 3.576697 3.068014 4.274575 17 C 3.470330 3.303793 2.879480 3.008609 4.568940 18 C 3.332949 2.551253 2.882118 3.293847 4.346159 19 C 2.616025 1.602937 3.323269 3.245334 3.556540 20 H 4.298538 3.336198 3.485538 4.197440 5.241709 21 H 3.457581 2.193400 4.304206 4.290573 4.237559 22 O 3.297093 3.264539 4.923517 4.101296 4.141323 23 O 4.311309 4.369029 3.188694 3.454342 5.358886 6 7 8 9 10 6 H 0.000000 7 H 2.778772 0.000000 8 H 2.272413 1.762351 0.000000 9 C 3.435412 3.752568 3.678361 0.000000 10 C 3.873050 3.209533 3.279657 1.378229 0.000000 11 H 4.253334 2.564667 2.479128 3.375173 2.161566 12 H 2.549645 4.345343 4.041514 2.139842 3.368653 13 H 4.332092 4.789072 4.771642 1.098392 2.169447 14 H 4.975145 4.036595 4.213911 2.156710 1.103092 15 C 2.309438 4.293542 2.883307 3.724473 4.204436 16 O 2.821083 3.966408 2.254503 4.238341 4.272160 17 C 3.578039 3.976142 2.407119 3.734092 3.470156 18 C 3.675875 4.390133 3.155556 2.772783 2.845432 19 C 2.792658 4.354295 3.263374 2.476374 3.159384 20 H 4.727755 5.257380 4.118876 3.190706 3.182643 21 H 3.579027 5.382309 4.364727 2.935737 3.878145 22 O 2.510803 4.958919 3.666710 4.633455 5.262255 23 O 4.435571 4.196562 2.703958 4.616194 4.023649 11 12 13 14 15 11 H 0.000000 12 H 4.912294 0.000000 13 H 4.303267 2.444970 0.000000 14 H 2.495851 4.285648 2.516718 0.000000 15 C 4.545531 2.978214 4.483705 5.184878 0.000000 16 O 3.936947 4.061773 5.146058 5.177999 1.385901 17 C 3.031428 4.260528 4.605094 4.178668 2.281260 18 C 3.327936 3.420895 3.438206 3.501913 2.318228 19 C 4.107339 2.172903 3.081696 4.040103 1.535184 20 H 3.761973 4.115937 3.597148 3.524907 3.291026 21 H 5.104538 2.257131 3.169254 4.636368 2.215417 22 O 5.633359 3.363383 5.316003 6.284457 1.222767 23 O 2.902094 5.390414 5.515887 4.558329 3.389172 16 17 18 19 20 16 O 0.000000 17 C 1.441043 0.000000 18 C 2.333149 1.431502 0.000000 19 C 2.394399 2.357854 1.462883 0.000000 20 H 3.281606 2.183130 1.083120 2.286987 0.000000 21 H 3.286865 3.288338 2.200468 1.112913 2.635669 22 O 2.234296 3.421045 3.513151 2.525408 4.433052 23 O 2.229956 1.227813 2.485841 3.573985 2.931762 21 22 23 21 H 0.000000 22 O 2.855068 0.000000 23 O 4.498296 4.431636 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 -0.723932 -1.217049 1.201242 2 6 0 -0.771464 -1.426010 -0.308239 3 6 0 -1.744963 0.994301 0.614645 4 6 0 -1.006372 0.223735 1.616112 5 1 0 -1.471216 -1.907821 1.674283 6 1 0 0.279679 -1.513020 1.610335 7 1 0 -1.494027 0.373777 2.618071 8 1 0 0.001476 0.737361 1.759493 9 6 0 -1.984603 -0.863856 -0.890399 10 6 0 -2.381490 0.385999 -0.466303 11 1 0 -1.808323 2.088039 0.736571 12 1 0 -0.695965 -2.530254 -0.514294 13 1 0 -2.472620 -1.373477 -1.732179 14 1 0 -3.165946 0.936387 -1.012667 15 6 0 1.649505 -0.746176 -0.083487 16 8 0 1.796920 0.540361 0.410288 17 6 0 0.934568 1.402788 -0.357290 18 6 0 0.302747 0.625102 -1.379642 19 6 0 0.483489 -0.795494 -1.080865 20 1 0 0.094780 1.070409 -2.344836 21 1 0 0.688118 -1.466288 -1.945004 22 8 0 2.428386 -1.600697 0.314379 23 8 0 0.962086 2.570942 0.019781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1982208 0.9211624 0.7296404 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 474.0230969999 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.008620 0.007230 0.004878 Ang= -1.41 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) = -0.257605976629E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 0.004384353 -0.008170950 0.004746154 2 6 -0.002773731 0.009898068 -0.002775625 3 6 -0.006297036 0.005631572 -0.018492811 4 6 -0.014711915 -0.000849376 -0.002128928 5 1 0.001138421 -0.001092043 -0.000819097 6 1 0.000647201 0.001141992 -0.000105944 7 1 0.005218543 0.009296153 0.001160086 8 1 0.000296969 -0.000645323 0.000944733 9 6 0.003300652 0.000483089 0.001414816 10 6 0.006995301 -0.001128000 -0.000515942 11 1 0.001701721 -0.002060932 0.002915586 12 1 0.000190185 0.000279243 0.001335072 13 1 0.000016030 0.000216083 0.000036097 14 1 -0.000781616 -0.000031427 -0.000495350 15 6 0.000264560 0.002446797 0.000099944 16 8 0.000438626 -0.000475580 0.000492839 17 6 -0.015824026 0.000174141 -0.002740350 18 6 0.001045383 -0.008671247 0.007707014 19 6 0.003182903 -0.006610389 0.008277174 20 1 0.010849582 0.001073792 -0.000215975 21 1 -0.000797700 -0.000634446 -0.002020762 22 8 0.000285861 0.000099230 0.000339770 23 8 0.001229732 -0.000370450 0.000841500 ------------------------------------------------------------------- Cartesian Forces: Max 0.018492811 RMS 0.004977563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007597569 RMS 0.002215250 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 --- -0.02261 0.00370 0.00939 0.01041 0.01262 Eigenvalues --- 0.01322 0.01369 0.01564 0.02078 0.02159 Eigenvalues --- 0.02689 0.02856 0.03103 0.03404 0.03675 Eigenvalues --- 0.04099 0.04272 0.04320 0.04776 0.04854 Eigenvalues --- 0.05216 0.05509 0.06001 0.06320 0.06453 Eigenvalues --- 0.07593 0.08195 0.08603 0.08804 0.10278 Eigenvalues --- 0.10517 0.12061 0.12644 0.13476 0.14211 Eigenvalues --- 0.15818 0.17654 0.18741 0.20768 0.22607 Eigenvalues --- 0.27983 0.28695 0.30730 0.31535 0.32627 Eigenvalues --- 0.35828 0.37186 0.37467 0.37560 0.38492 Eigenvalues --- 0.39367 0.40043 0.40374 0.41607 0.41747 Eigenvalues --- 0.42372 0.44062 0.44467 0.55614 0.62174 Eigenvalues --- 0.75622 1.34733 1.35926 Eigenvectors required to have negative eigenvalues: R11 R7 D32 D31 D40 1 0.70108 0.24037 -0.18178 -0.18081 0.17160 D41 D33 D21 A17 D78 1 0.16402 -0.16178 -0.11065 -0.10786 -0.10536 RFO step: Lambda0=6.245057497D-03 Lambda=-1.48313989D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.03784757 RMS(Int)= 0.00187609 Iteration 2 RMS(Cart)= 0.00171548 RMS(Int)= 0.00082868 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00082867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88111 -0.00058 0.00000 -0.00670 -0.00722 2.87388 R2 2.88315 -0.00649 0.00000 -0.05022 -0.05075 2.83240 R3 2.12068 0.00004 0.00000 0.00362 0.00362 2.12430 R4 2.12306 -0.00021 0.00000 0.00111 0.00111 2.12417 R5 2.75578 0.00284 0.00000 -0.00389 -0.00330 2.75249 R6 2.12753 0.00034 0.00000 -0.00459 -0.00459 2.12294 R7 3.02911 -0.00044 0.00000 0.11553 0.11538 3.14449 R8 2.76587 0.00641 0.00000 0.04598 0.04566 2.81152 R9 2.63456 0.00121 0.00000 -0.02020 -0.02034 2.61422 R10 2.08311 0.00153 0.00000 0.00149 0.00149 2.08460 R11 5.44641 -0.00760 0.00000 0.15945 0.15976 5.60617 R12 2.12478 -0.00054 0.00000 -0.00360 -0.00360 2.12118 R13 2.15473 -0.00001 0.00000 -0.00880 -0.00880 2.14593 R14 2.60447 -0.00030 0.00000 0.01390 0.01425 2.61873 R15 2.07566 0.00010 0.00000 0.00205 0.00205 2.07772 R16 2.08454 -0.00014 0.00000 0.00035 0.00035 2.08489 R17 2.61897 0.00084 0.00000 0.00434 0.00420 2.62318 R18 2.90108 0.00065 0.00000 -0.01704 -0.01704 2.88403 R19 2.31069 0.00010 0.00000 0.00040 0.00040 2.31110 R20 2.72318 -0.00012 0.00000 0.00437 0.00439 2.72756 R21 2.70515 0.00618 0.00000 0.00088 0.00105 2.70620 R22 2.32023 0.00022 0.00000 -0.00136 -0.00136 2.31887 R23 2.76445 0.00359 0.00000 -0.01392 -0.01378 2.75067 R24 2.04680 0.00104 0.00000 -0.00174 -0.00174 2.04505 R25 2.10310 0.00083 0.00000 0.00371 0.00371 2.10681 A1 1.97456 -0.00056 0.00000 0.00109 0.00046 1.97502 A2 1.88832 -0.00008 0.00000 -0.01336 -0.01357 1.87475 A3 1.93078 -0.00020 0.00000 -0.00164 -0.00115 1.92963 A4 1.92132 0.00021 0.00000 0.00136 0.00161 1.92293 A5 1.89140 0.00044 0.00000 0.01303 0.01311 1.90450 A6 1.85376 0.00024 0.00000 -0.00064 -0.00077 1.85299 A7 1.94802 0.00056 0.00000 0.01091 0.01073 1.95876 A8 1.88972 0.00023 0.00000 0.01186 0.01168 1.90140 A9 1.98111 -0.00144 0.00000 -0.01541 -0.01558 1.96554 A10 1.93994 -0.00111 0.00000 0.00954 0.00937 1.94931 A11 1.88309 -0.00021 0.00000 -0.00931 -0.00914 1.87395 A12 1.81840 0.00199 0.00000 -0.00854 -0.00842 1.80998 A13 2.13081 -0.00044 0.00000 0.01144 0.00991 2.14072 A14 2.06655 -0.00024 0.00000 -0.03430 -0.03444 2.03211 A15 1.61830 -0.00169 0.00000 -0.04889 -0.04810 1.57019 A16 2.08569 0.00064 0.00000 0.02382 0.02378 2.10947 A17 1.29947 0.00325 0.00000 -0.01443 -0.01432 1.28515 A18 1.81777 0.00079 0.00000 0.01953 0.01840 1.83617 A19 1.98727 0.00136 0.00000 0.00723 0.00627 1.99354 A20 1.87125 0.00136 0.00000 0.05415 0.05491 1.92616 A21 1.89718 0.00327 0.00000 0.01331 0.01384 1.91102 A22 1.87017 0.00009 0.00000 -0.01424 -0.01513 1.85504 A23 1.78359 0.00190 0.00000 0.05284 0.05309 1.83667 A24 2.05590 0.00108 0.00000 0.01113 0.01071 2.06660 A25 2.09058 -0.00057 0.00000 -0.00181 -0.00187 2.08871 A26 2.12778 -0.00055 0.00000 -0.01291 -0.01281 2.11497 A27 2.09762 -0.00249 0.00000 -0.00709 -0.00803 2.08959 A28 2.08405 0.00119 0.00000 0.00910 0.00958 2.09362 A29 2.10001 0.00130 0.00000 -0.00255 -0.00216 2.09785 A30 1.91993 0.00167 0.00000 -0.00661 -0.00679 1.91314 A31 2.05449 -0.00077 0.00000 0.00050 0.00050 2.05499 A32 2.30872 -0.00092 0.00000 0.00593 0.00594 2.31465 A33 1.87773 0.00048 0.00000 0.00293 0.00280 1.88053 A34 1.89590 -0.00025 0.00000 0.00084 0.00065 1.89655 A35 1.97404 0.00027 0.00000 0.00330 0.00277 1.97680 A36 2.41297 0.00003 0.00000 -0.00297 -0.00348 2.40949 A37 1.31793 0.00726 0.00000 0.02924 0.02976 1.34768 A38 1.64171 -0.00054 0.00000 -0.01529 -0.01596 1.62575 A39 2.01256 -0.00416 0.00000 -0.09487 -0.09672 1.91583 A40 1.90410 -0.00070 0.00000 -0.00214 -0.00277 1.90133 A41 2.09187 0.00047 0.00000 0.05933 0.06020 2.15208 A42 2.22053 -0.00016 0.00000 -0.01472 -0.02168 2.19885 A43 1.86934 0.00277 0.00000 -0.02306 -0.02280 1.84654 A44 1.96459 0.00121 0.00000 0.00190 0.00234 1.96693 A45 1.85576 -0.00242 0.00000 -0.00050 -0.00066 1.85511 A46 1.76740 -0.00033 0.00000 0.02122 0.02113 1.78852 A47 1.96510 -0.00086 0.00000 0.00357 0.00330 1.96840 A48 2.03694 0.00008 0.00000 -0.00466 -0.00490 2.03204 A49 3.88444 0.00463 0.00000 0.02055 0.02012 3.90456 A50 2.30180 -0.00624 0.00000 -0.12192 -0.12227 2.17953 D1 -0.86554 -0.00081 0.00000 0.00123 0.00132 -0.86421 D2 -3.00622 0.00006 0.00000 -0.02587 -0.02598 -3.03220 D3 1.26710 -0.00172 0.00000 -0.01415 -0.01410 1.25299 D4 1.26796 -0.00097 0.00000 -0.00583 -0.00591 1.26205 D5 -0.87272 -0.00011 0.00000 -0.03294 -0.03322 -0.90594 D6 -2.88259 -0.00188 0.00000 -0.02121 -0.02134 -2.90393 D7 -2.99136 -0.00084 0.00000 -0.01523 -0.01521 -3.00657 D8 1.15114 0.00003 0.00000 -0.04234 -0.04251 1.10863 D9 -0.85873 -0.00175 0.00000 -0.03061 -0.03063 -0.88936 D10 0.38334 0.00098 0.00000 0.05835 0.05787 0.44121 D11 -1.68205 -0.00085 0.00000 0.03551 0.03468 -1.64737 D12 -1.73163 0.00131 0.00000 0.07380 0.07382 -1.65781 D13 2.48618 -0.00052 0.00000 0.05096 0.05063 2.53680 D14 2.53111 0.00066 0.00000 0.06644 0.06633 2.59745 D15 0.46573 -0.00117 0.00000 0.04361 0.04314 0.50887 D16 0.76773 0.00056 0.00000 -0.02292 -0.02305 0.74468 D17 -2.51424 0.00023 0.00000 -0.05208 -0.05248 -2.56671 D18 2.87942 0.00047 0.00000 0.00638 0.00640 2.88582 D19 -0.40256 0.00014 0.00000 -0.02278 -0.02303 -0.42558 D20 -1.42031 0.00215 0.00000 -0.00407 -0.00396 -1.42428 D21 1.58090 0.00182 0.00000 -0.03323 -0.03339 1.54751 D22 0.45141 0.00284 0.00000 -0.00404 -0.00418 0.44724 D23 -1.47608 0.00110 0.00000 -0.01726 -0.01755 -1.49362 D24 2.55622 0.00200 0.00000 -0.01218 -0.01235 2.54386 D25 2.61968 0.00242 0.00000 -0.00750 -0.00760 2.61207 D26 0.69218 0.00068 0.00000 -0.02072 -0.02097 0.67121 D27 -1.55871 0.00158 0.00000 -0.01564 -0.01578 -1.57449 D28 -1.60037 0.00206 0.00000 -0.00513 -0.00520 -1.60556 D29 2.75533 0.00032 0.00000 -0.01834 -0.01857 2.73676 D30 0.50444 0.00122 0.00000 -0.01327 -0.01337 0.49106 D31 0.23657 -0.00021 0.00000 -0.10390 -0.10435 0.13222 D32 -2.06523 0.00604 0.00000 0.01802 0.01792 -2.04731 D33 2.30257 0.00235 0.00000 -0.04189 -0.04225 2.26032 D34 -2.92289 -0.00292 0.00000 -0.04037 -0.04175 -2.96464 D35 1.05849 0.00333 0.00000 0.08155 0.08053 1.13902 D36 -0.85689 -0.00036 0.00000 0.02163 0.02035 -0.83654 D37 -1.04325 -0.00305 0.00000 -0.05387 -0.05365 -1.09690 D38 2.93813 0.00320 0.00000 0.06805 0.06862 3.00675 D39 1.02275 -0.00049 0.00000 0.00814 0.00845 1.03119 D40 -0.38305 0.00004 0.00000 0.09001 0.08972 -0.29333 D41 2.81736 0.00010 0.00000 0.10067 0.10061 2.91797 D42 2.77660 0.00279 0.00000 0.02639 0.02499 2.80160 D43 -0.30617 0.00285 0.00000 0.03705 0.03588 -0.27029 D44 1.07124 0.00027 0.00000 0.01615 0.01613 1.08737 D45 -2.01154 0.00032 0.00000 0.02681 0.02702 -1.98451 D46 -1.12900 0.00128 0.00000 0.00239 0.00217 -1.12683 D47 0.76796 0.00060 0.00000 0.00362 0.00261 0.77056 D48 3.12047 -0.00236 0.00000 -0.08000 -0.07798 3.04249 D49 3.01441 0.00163 0.00000 -0.02598 -0.02630 2.98811 D50 -1.37182 0.00095 0.00000 -0.02475 -0.02586 -1.39768 D51 0.98069 -0.00201 0.00000 -0.10837 -0.10645 0.87425 D52 0.96900 0.00065 0.00000 -0.04532 -0.04578 0.92322 D53 2.86596 -0.00003 0.00000 -0.04410 -0.04535 2.82061 D54 -1.06472 -0.00300 0.00000 -0.12772 -0.12593 -1.19065 D55 -0.15435 0.00066 0.00000 -0.01686 -0.01728 -0.17162 D56 2.92789 0.00060 0.00000 -0.02722 -0.02779 2.90009 D57 3.13080 0.00100 0.00000 0.01196 0.01164 -3.14075 D58 -0.07015 0.00093 0.00000 0.00160 0.00112 -0.06903 D59 -0.15725 -0.00018 0.00000 0.01273 0.01277 -0.14448 D60 2.97503 -0.00155 0.00000 -0.00469 -0.00474 2.97029 D61 -1.76813 -0.00364 0.00000 -0.03644 -0.03677 -1.80490 D62 0.29267 -0.00136 0.00000 -0.03365 -0.03375 0.25893 D63 2.48126 -0.00194 0.00000 -0.02353 -0.02382 2.45745 D64 1.38461 -0.00201 0.00000 -0.01554 -0.01565 1.36896 D65 -2.83777 0.00027 0.00000 -0.01276 -0.01263 -2.85040 D66 -0.64919 -0.00031 0.00000 -0.00263 -0.00270 -0.65188 D67 -0.04962 0.00162 0.00000 0.01736 0.01712 -0.03250 D68 3.11268 -0.00020 0.00000 -0.02561 -0.02637 3.08631 D69 1.80529 -0.00072 0.00000 -0.04820 -0.04817 1.75712 D70 0.24651 -0.00286 0.00000 -0.04230 -0.04188 0.20463 D71 -2.53795 -0.00180 0.00000 -0.14590 -0.14816 -2.68611 D72 -1.36490 0.00180 0.00000 0.01130 0.01175 -1.35316 D73 -2.92368 -0.00033 0.00000 0.01720 0.01803 -2.90565 D74 0.57504 0.00072 0.00000 -0.08640 -0.08825 0.48680 D75 0.34593 -0.00120 0.00000 0.00283 0.00302 0.34895 D76 -1.64460 -0.00471 0.00000 0.01718 0.01692 -1.62768 D77 2.49889 -0.00344 0.00000 -0.00007 0.00009 2.49898 D78 1.67351 0.00632 0.00000 0.02862 0.02913 1.70264 D79 -0.31702 0.00281 0.00000 0.04297 0.04303 -0.27399 D80 -2.45671 0.00407 0.00000 0.02572 0.02620 -2.43051 D81 -1.85872 0.00531 0.00000 0.16159 0.16048 -1.69824 D82 2.43393 0.00180 0.00000 0.17593 0.17439 2.60832 D83 0.29424 0.00307 0.00000 0.15869 0.15756 0.45180 Item Value Threshold Converged? Maximum Force 0.007598 0.000450 NO RMS Force 0.002215 0.000300 NO Maximum Displacement 0.212367 0.001800 NO RMS Displacement 0.037999 0.001200 NO Predicted change in Energy=-5.278705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469010 0.775342 1.273666 2 6 0 1.539469 1.301267 -0.151554 3 6 0 2.111160 -1.391925 0.187203 4 6 0 1.469958 -0.721535 1.350374 5 1 0 2.351993 1.192651 1.830319 6 1 0 0.554997 1.170167 1.795400 7 1 0 1.956787 -1.071252 2.299401 8 1 0 0.405939 -1.115380 1.398149 9 6 0 2.607135 0.673770 -0.918291 10 6 0 2.791251 -0.694153 -0.794808 11 1 0 1.981655 -2.485225 0.117864 12 1 0 1.650564 2.418801 -0.122809 13 1 0 3.134781 1.251712 -1.690579 14 1 0 3.425358 -1.236163 -1.516856 15 6 0 -0.979314 1.001021 0.063995 16 8 0 -1.364780 -0.319099 0.252655 17 6 0 -0.716537 -1.115900 -0.761344 18 6 0 0.045169 -0.248242 -1.608553 19 6 0 0.121728 1.067504 -0.990739 20 1 0 0.284445 -0.482392 -2.637664 21 1 0 0.013998 1.942899 -1.672664 22 8 0 -1.562925 1.861981 0.707286 23 8 0 -0.940251 -2.317294 -0.650154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520794 0.000000 3 C 2.507948 2.773963 0.000000 4 C 1.498841 2.520386 1.487793 0.000000 5 H 1.124130 2.144717 3.072111 2.161583 0.000000 6 H 1.124061 2.185635 3.401802 2.147962 1.797476 7 H 2.167941 3.436595 2.141972 1.122479 2.345524 8 H 2.172659 3.086528 2.109656 1.135576 3.049739 9 C 2.471906 1.456554 2.394828 2.896012 2.808770 10 C 2.861174 2.441810 1.383385 2.519597 3.262555 11 H 3.497139 3.821732 1.103125 2.211677 4.073871 12 H 2.164269 1.123409 3.850959 3.473412 2.410426 13 H 3.433434 2.217222 3.400394 3.989076 3.607349 14 H 3.957330 3.443716 2.157590 3.508480 4.272567 15 C 2.740169 2.545757 3.910550 3.258973 3.775477 16 O 3.204783 3.350170 3.638324 3.066379 4.311475 17 C 3.534781 3.362158 2.995297 3.065230 4.632710 18 C 3.373757 2.599377 2.966660 3.318023 4.384456 19 C 2.651048 1.663991 3.375526 3.240246 3.598348 20 H 4.275932 3.307155 3.484826 4.167382 5.200327 21 H 3.487278 2.247783 4.356403 4.284598 4.277847 22 O 3.270199 3.267546 4.935311 4.035653 4.127443 23 O 4.366923 4.414929 3.296753 3.515347 5.413994 6 7 8 9 10 6 H 0.000000 7 H 2.691281 0.000000 8 H 2.324598 1.794250 0.000000 9 C 3.438284 3.717741 3.662270 0.000000 10 C 3.896882 3.226866 3.267446 1.385770 0.000000 11 H 4.267478 2.599816 2.449181 3.382911 2.167107 12 H 2.537494 4.259265 4.043864 2.143118 3.382784 13 H 4.337509 4.764848 4.752888 1.099480 2.169518 14 H 5.000043 4.092397 4.198659 2.162316 1.103277 15 C 2.319587 4.232263 2.859729 3.732907 4.222359 16 O 2.878111 3.973376 2.254255 4.258288 4.302376 17 C 3.657846 4.064089 2.433796 3.778141 3.533209 18 C 3.722728 4.427611 3.149975 2.808957 2.898618 19 C 2.821494 4.332060 3.248468 2.517444 3.204399 20 H 4.738798 5.245770 4.086958 3.112531 3.118499 21 H 3.594059 5.351340 4.351619 2.983979 3.929097 22 O 2.479555 4.850470 3.635712 4.630739 5.267727 23 O 4.514298 4.318023 2.729902 4.647828 4.071808 11 12 13 14 15 11 H 0.000000 12 H 4.921078 0.000000 13 H 4.308696 2.454160 0.000000 14 H 2.513313 4.295581 2.510803 0.000000 15 C 4.574292 2.993535 4.479638 5.187024 0.000000 16 O 3.988596 4.090155 5.146810 5.188217 1.388126 17 C 3.150920 4.301744 4.615378 4.211954 2.287267 18 C 3.425578 3.449325 3.435447 3.522794 2.325433 19 C 4.160554 2.217351 3.098741 4.061730 1.526164 20 H 3.805890 4.075254 3.468213 3.419023 3.331150 21 H 5.165844 2.303666 3.196458 4.665628 2.211286 22 O 5.640006 3.365354 5.309484 6.279193 1.222979 23 O 3.025820 5.424113 5.515992 4.580236 3.394518 16 17 18 19 20 16 O 0.000000 17 C 1.443365 0.000000 18 C 2.336037 1.432058 0.000000 19 C 2.382940 2.350014 1.455590 0.000000 20 H 3.331749 2.218981 1.082196 2.267381 0.000000 21 H 3.274831 3.274208 2.192301 1.114874 2.624196 22 O 2.236753 3.426518 3.521664 2.520424 4.483029 23 O 2.233399 1.227094 2.484061 3.563798 2.969334 21 22 23 21 H 0.000000 22 O 2.856115 0.000000 23 O 4.483901 4.438097 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 -0.779897 -1.248986 1.153531 2 6 0 -0.840280 -1.395383 -0.358995 3 6 0 -1.767136 1.006181 0.674590 4 6 0 -0.986713 0.160974 1.618037 5 1 0 -1.569847 -1.920255 1.588324 6 1 0 0.202927 -1.626076 1.547703 7 1 0 -1.474390 0.179659 2.628868 8 1 0 0.012833 0.681050 1.759324 9 6 0 -2.018672 -0.755625 -0.927899 10 6 0 -2.386525 0.492254 -0.450573 11 1 0 -1.795058 2.087327 0.891912 12 1 0 -0.792588 -2.486541 -0.621957 13 1 0 -2.494575 -1.186619 -1.820432 14 1 0 -3.122093 1.102498 -1.001717 15 6 0 1.618892 -0.794331 -0.090506 16 8 0 1.824062 0.474728 0.433221 17 6 0 1.025719 1.401309 -0.333198 18 6 0 0.355435 0.678484 -1.371963 19 6 0 0.491558 -0.748339 -1.118211 20 1 0 0.039626 1.131526 -2.302643 21 1 0 0.689805 -1.393439 -2.005618 22 8 0 2.345567 -1.696405 0.301774 23 8 0 1.084004 2.553133 0.085924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1873299 0.9089495 0.7217793 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6580551753 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 -0.019065 0.002308 0.017240 Ang= -2.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.274024536327E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 -0.000168987 0.010020171 -0.002494949 2 6 -0.004228559 0.005236358 -0.013034660 3 6 -0.015327717 0.006980114 -0.001799475 4 6 0.002140488 -0.019647901 -0.009174140 5 1 0.000800057 -0.000561861 -0.000135010 6 1 0.000433853 0.001273492 0.000150625 7 1 0.002454992 -0.000347794 0.000739384 8 1 0.000306728 0.000848140 0.002010042 9 6 -0.005997404 0.005875303 0.001730099 10 6 0.004621639 -0.001269550 0.001840465 11 1 0.003959094 -0.001012725 0.002209596 12 1 -0.001537101 -0.000433284 -0.000101827 13 1 0.000079994 0.000424374 0.000688279 14 1 -0.000367041 0.000360922 0.000179473 15 6 -0.002350598 -0.001398929 -0.000867894 16 8 -0.000152075 -0.000785150 -0.001528282 17 6 -0.009872768 0.000755868 -0.000120449 18 6 0.001732351 -0.000135524 0.008923870 19 6 0.013714596 -0.003342438 0.007715404 20 1 0.006545992 -0.001522209 0.001099902 21 1 0.003009849 -0.001034745 0.001261149 22 8 0.000802708 -0.000456763 0.000620709 23 8 -0.000600091 0.000174133 0.000087688 ------------------------------------------------------------------- Cartesian Forces: Max 0.019647901 RMS 0.005011996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013088486 RMS 0.002474052 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01906 -0.00131 0.00985 0.01044 0.01294 Eigenvalues --- 0.01361 0.01504 0.01565 0.02126 0.02388 Eigenvalues --- 0.02651 0.02802 0.03093 0.03372 0.03667 Eigenvalues --- 0.04087 0.04250 0.04279 0.04760 0.04852 Eigenvalues --- 0.05214 0.05451 0.06022 0.06344 0.06489 Eigenvalues --- 0.07491 0.08310 0.08594 0.08907 0.10212 Eigenvalues --- 0.10492 0.12027 0.12615 0.13783 0.14321 Eigenvalues --- 0.15826 0.17597 0.18671 0.20864 0.23137 Eigenvalues --- 0.28202 0.28497 0.30933 0.31537 0.32674 Eigenvalues --- 0.35865 0.37163 0.37464 0.37559 0.38515 Eigenvalues --- 0.39372 0.40029 0.40387 0.41605 0.41828 Eigenvalues --- 0.42397 0.44067 0.44556 0.55126 0.61846 Eigenvalues --- 0.75395 1.34734 1.35919 Eigenvectors required to have negative eigenvalues: R11 D32 D33 D31 D40 1 -0.70975 0.22449 0.18606 0.17403 -0.15480 D41 R7 A17 D21 D20 1 -0.15292 -0.14402 0.12023 0.11093 0.11035 RFO step: Lambda0=5.341339968D-03 Lambda=-1.39264057D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.05020664 RMS(Int)= 0.00466646 Iteration 2 RMS(Cart)= 0.00429655 RMS(Int)= 0.00171413 Iteration 3 RMS(Cart)= 0.00004312 RMS(Int)= 0.00171331 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00171331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87388 -0.00120 0.00000 -0.00232 -0.00263 2.87125 R2 2.83240 0.01249 0.00000 0.06622 0.06441 2.89681 R3 2.12430 0.00035 0.00000 -0.00039 -0.00039 2.12390 R4 2.12417 0.00016 0.00000 -0.00350 -0.00350 2.12067 R5 2.75249 -0.00647 0.00000 -0.02641 -0.02623 2.72625 R6 2.12294 -0.00059 0.00000 0.00173 0.00173 2.12467 R7 3.14449 -0.01309 0.00000 -0.08670 -0.08656 3.05793 R8 2.81152 -0.01066 0.00000 -0.03732 -0.03801 2.77351 R9 2.61422 0.00187 0.00000 0.00337 0.00398 2.61820 R10 2.08460 0.00040 0.00000 0.00297 0.00297 2.08757 R11 5.60617 -0.00632 0.00000 0.16755 0.16781 5.77399 R12 2.12118 0.00180 0.00000 0.01033 0.01033 2.13151 R13 2.14593 -0.00050 0.00000 -0.00351 -0.00351 2.14242 R14 2.61873 0.00347 0.00000 0.01739 0.01833 2.63705 R15 2.07772 -0.00022 0.00000 0.00139 0.00139 2.07911 R16 2.08489 -0.00051 0.00000 -0.00053 -0.00053 2.08436 R17 2.62318 -0.00049 0.00000 -0.00390 -0.00432 2.61885 R18 2.88403 0.00246 0.00000 0.01533 0.01557 2.89960 R19 2.31110 -0.00038 0.00000 -0.00036 -0.00036 2.31073 R20 2.72756 -0.00293 0.00000 -0.00257 -0.00281 2.72475 R21 2.70620 0.00426 0.00000 -0.00807 -0.00775 2.69845 R22 2.31887 -0.00005 0.00000 -0.00210 -0.00210 2.31677 R23 2.75067 -0.00025 0.00000 -0.01230 -0.01163 2.73903 R24 2.04505 0.00073 0.00000 -0.00231 -0.00231 2.04274 R25 2.10681 -0.00187 0.00000 -0.00180 -0.00180 2.10501 A1 1.97502 -0.00063 0.00000 0.00979 0.00890 1.98392 A2 1.87475 -0.00019 0.00000 -0.00025 0.00022 1.87497 A3 1.92963 0.00015 0.00000 0.00584 0.00587 1.93551 A4 1.92293 0.00024 0.00000 -0.02078 -0.02039 1.90254 A5 1.90450 0.00053 0.00000 -0.00343 -0.00334 1.90116 A6 1.85299 -0.00008 0.00000 0.00860 0.00842 1.86142 A7 1.95876 -0.00098 0.00000 -0.01054 -0.01073 1.94802 A8 1.90140 0.00070 0.00000 -0.00088 -0.00156 1.89984 A9 1.96554 0.00080 0.00000 -0.00166 -0.00080 1.96474 A10 1.94931 0.00008 0.00000 0.01379 0.01444 1.96374 A11 1.87395 -0.00046 0.00000 0.00204 0.00139 1.87534 A12 1.80998 -0.00008 0.00000 -0.00161 -0.00158 1.80840 A13 2.14072 -0.00012 0.00000 0.00239 0.00112 2.14185 A14 2.03211 -0.00065 0.00000 0.01115 0.01046 2.04257 A15 1.57019 0.00121 0.00000 -0.03608 -0.03516 1.53504 A16 2.10947 0.00086 0.00000 -0.01537 -0.01437 2.09510 A17 1.28515 -0.00151 0.00000 -0.03983 -0.03999 1.24516 A18 1.83617 0.00243 0.00000 0.03848 0.03830 1.87448 A19 1.99354 -0.00046 0.00000 -0.01717 -0.01738 1.97616 A20 1.92616 -0.00086 0.00000 -0.02081 -0.02125 1.90491 A21 1.91102 -0.00112 0.00000 -0.01334 -0.01325 1.89777 A22 1.85504 0.00159 0.00000 0.03460 0.03486 1.88990 A23 1.83667 0.00020 0.00000 0.00489 0.00487 1.84154 A24 2.06660 0.00092 0.00000 0.00832 0.00760 2.07420 A25 2.08871 -0.00087 0.00000 0.00054 0.00103 2.08974 A26 2.11497 -0.00003 0.00000 -0.00915 -0.00886 2.10611 A27 2.08959 0.00052 0.00000 0.02039 0.01974 2.10934 A28 2.09362 -0.00012 0.00000 -0.00439 -0.00434 2.08929 A29 2.09785 -0.00045 0.00000 -0.01780 -0.01754 2.08031 A30 1.91314 0.00272 0.00000 0.00645 0.00677 1.91990 A31 2.05499 -0.00159 0.00000 -0.00007 -0.00025 2.05474 A32 2.31465 -0.00115 0.00000 -0.00652 -0.00670 2.30796 A33 1.88053 -0.00046 0.00000 -0.00087 -0.00106 1.87947 A34 1.89655 -0.00029 0.00000 -0.00593 -0.00561 1.89094 A35 1.97680 -0.00038 0.00000 0.00289 0.00219 1.97899 A36 2.40949 0.00066 0.00000 0.00199 0.00146 2.41095 A37 1.34768 0.00595 0.00000 0.04324 0.04422 1.39191 A38 1.62575 -0.00012 0.00000 -0.03354 -0.03497 1.59078 A39 1.91583 -0.00358 0.00000 -0.13663 -0.14083 1.77500 A40 1.90133 0.00153 0.00000 0.02051 0.02015 1.92148 A41 2.15208 -0.00087 0.00000 0.06137 0.06048 2.21256 A42 2.19885 -0.00089 0.00000 -0.03823 -0.05242 2.14643 A43 1.84654 0.00483 0.00000 0.04193 0.04282 1.88936 A44 1.96693 0.00236 0.00000 0.02821 0.02802 1.99495 A45 1.85511 -0.00548 0.00000 -0.05851 -0.05827 1.79684 A46 1.78852 -0.00303 0.00000 -0.01526 -0.01547 1.77305 A47 1.96840 0.00034 0.00000 0.00616 0.00587 1.97427 A48 2.03204 0.00171 0.00000 0.00570 0.00519 2.03723 A49 3.90456 -0.00158 0.00000 -0.03052 -0.03062 3.87393 A50 2.17953 -0.00028 0.00000 -0.00470 -0.00387 2.17566 D1 -0.86421 -0.00027 0.00000 -0.01156 -0.01171 -0.87592 D2 -3.03220 -0.00021 0.00000 -0.02131 -0.02164 -3.05384 D3 1.25299 -0.00101 0.00000 -0.01787 -0.01830 1.23469 D4 1.26205 -0.00050 0.00000 -0.03168 -0.03161 1.23044 D5 -0.90594 -0.00045 0.00000 -0.04143 -0.04154 -0.94747 D6 -2.90393 -0.00124 0.00000 -0.03799 -0.03820 -2.94213 D7 -3.00657 -0.00063 0.00000 -0.01852 -0.01830 -3.02487 D8 1.10863 -0.00057 0.00000 -0.02827 -0.02824 1.08040 D9 -0.88936 -0.00136 0.00000 -0.02483 -0.02490 -0.91426 D10 0.44121 -0.00002 0.00000 0.07179 0.07222 0.51342 D11 -1.64737 -0.00113 0.00000 0.05400 0.05443 -1.59294 D12 -1.65781 0.00049 0.00000 0.08025 0.08044 -1.57737 D13 2.53680 -0.00062 0.00000 0.06246 0.06265 2.59945 D14 2.59745 0.00013 0.00000 0.08364 0.08361 2.68106 D15 0.50887 -0.00098 0.00000 0.06586 0.06582 0.57469 D16 0.74468 0.00030 0.00000 -0.03898 -0.03866 0.70602 D17 -2.56671 0.00043 0.00000 -0.04180 -0.04109 -2.60781 D18 2.88582 0.00056 0.00000 -0.03766 -0.03799 2.84782 D19 -0.42558 0.00069 0.00000 -0.04048 -0.04042 -0.46601 D20 -1.42428 0.00026 0.00000 -0.03140 -0.03163 -1.45591 D21 1.54751 0.00038 0.00000 -0.03422 -0.03407 1.51345 D22 0.44724 0.00185 0.00000 -0.01326 -0.01294 0.43430 D23 -1.49362 0.00162 0.00000 -0.03181 -0.03376 -1.52738 D24 2.54386 0.00194 0.00000 -0.01416 -0.01511 2.52875 D25 2.61207 0.00081 0.00000 -0.02626 -0.02606 2.58601 D26 0.67121 0.00058 0.00000 -0.04481 -0.04688 0.62433 D27 -1.57449 0.00090 0.00000 -0.02716 -0.02823 -1.60272 D28 -1.60556 0.00066 0.00000 -0.01043 -0.00975 -1.61531 D29 2.73676 0.00044 0.00000 -0.02898 -0.03056 2.70620 D30 0.49106 0.00076 0.00000 -0.01134 -0.01192 0.47915 D31 0.13222 0.00089 0.00000 -0.09339 -0.09252 0.03971 D32 -2.04731 0.00117 0.00000 -0.08869 -0.08864 -2.13595 D33 2.26032 0.00065 0.00000 -0.10574 -0.10576 2.15456 D34 -2.96464 -0.00140 0.00000 -0.04644 -0.04522 -3.00985 D35 1.13902 -0.00112 0.00000 -0.04173 -0.04134 1.09768 D36 -0.83654 -0.00164 0.00000 -0.05879 -0.05846 -0.89500 D37 -1.09690 0.00186 0.00000 -0.02012 -0.01888 -1.11579 D38 3.00675 0.00214 0.00000 -0.01542 -0.01501 2.99174 D39 1.03119 0.00162 0.00000 -0.03248 -0.03213 0.99906 D40 -0.29333 -0.00178 0.00000 0.04823 0.04899 -0.24433 D41 2.91797 -0.00101 0.00000 0.07852 0.07905 2.99702 D42 2.80160 0.00057 0.00000 -0.00007 0.00095 2.80255 D43 -0.27029 0.00134 0.00000 0.03022 0.03101 -0.23928 D44 1.08737 -0.00128 0.00000 -0.02650 -0.02577 1.06160 D45 -1.98451 -0.00050 0.00000 0.00379 0.00429 -1.98023 D46 -1.12683 0.00055 0.00000 -0.02000 -0.01907 -1.14590 D47 0.77056 0.00203 0.00000 0.00763 0.00717 0.77774 D48 3.04249 -0.00038 0.00000 -0.10408 -0.09937 2.94312 D49 2.98811 0.00080 0.00000 -0.04335 -0.04397 2.94415 D50 -1.39768 0.00228 0.00000 -0.01572 -0.01772 -1.41540 D51 0.87425 -0.00013 0.00000 -0.12743 -0.12427 0.74998 D52 0.92322 0.00058 0.00000 -0.01397 -0.01429 0.90893 D53 2.82061 0.00206 0.00000 0.01367 0.01196 2.83256 D54 -1.19065 -0.00035 0.00000 -0.09804 -0.09459 -1.28524 D55 -0.17162 0.00059 0.00000 0.01463 0.01531 -0.15632 D56 2.90009 -0.00018 0.00000 -0.01519 -0.01408 2.88602 D57 -3.14075 0.00054 0.00000 0.01648 0.01674 -3.12401 D58 -0.06903 -0.00022 0.00000 -0.01334 -0.01264 -0.08167 D59 -0.14448 -0.00006 0.00000 0.00025 0.00082 -0.14366 D60 2.97029 -0.00101 0.00000 -0.00456 -0.00461 2.96568 D61 -1.80490 -0.00426 0.00000 -0.05357 -0.05431 -1.85921 D62 0.25893 -0.00101 0.00000 -0.01193 -0.01216 0.24676 D63 2.45745 -0.00077 0.00000 -0.01173 -0.01294 2.44451 D64 1.36896 -0.00313 0.00000 -0.04798 -0.04801 1.32095 D65 -2.85040 0.00012 0.00000 -0.00634 -0.00586 -2.85626 D66 -0.65188 0.00037 0.00000 -0.00614 -0.00663 -0.65852 D67 -0.03250 0.00095 0.00000 0.01088 0.01019 -0.02231 D68 3.08631 0.00069 0.00000 -0.02463 -0.02641 3.05990 D69 1.75712 0.00026 0.00000 -0.04129 -0.04117 1.71594 D70 0.20463 -0.00132 0.00000 -0.01521 -0.01495 0.18968 D71 -2.68611 -0.00029 0.00000 -0.18150 -0.18789 -2.87400 D72 -1.35316 0.00065 0.00000 0.00755 0.00923 -1.34393 D73 -2.90565 -0.00093 0.00000 0.03363 0.03545 -2.87019 D74 0.48680 0.00010 0.00000 -0.13265 -0.13749 0.34931 D75 0.34895 0.00060 0.00000 0.03473 0.03615 0.38510 D76 -1.62768 -0.00435 0.00000 -0.01749 -0.01740 -1.64508 D77 2.49898 -0.00354 0.00000 -0.01733 -0.01639 2.48259 D78 1.70264 0.00682 0.00000 0.06867 0.07005 1.77268 D79 -0.27399 0.00187 0.00000 0.01646 0.01649 -0.25750 D80 -2.43051 0.00268 0.00000 0.01661 0.01750 -2.41301 D81 -1.69824 0.00578 0.00000 0.25886 0.25493 -1.44330 D82 2.60832 0.00083 0.00000 0.20664 0.20138 2.80970 D83 0.45180 0.00164 0.00000 0.20679 0.20239 0.65419 Item Value Threshold Converged? Maximum Force 0.013088 0.000450 NO RMS Force 0.002474 0.000300 NO Maximum Displacement 0.304146 0.001800 NO RMS Displacement 0.052516 0.001200 NO Predicted change in Energy=-6.258146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489044 0.796062 1.254601 2 6 0 1.523747 1.306375 -0.176117 3 6 0 2.154112 -1.398881 0.245482 4 6 0 1.473577 -0.732989 1.362414 5 1 0 2.403846 1.190482 1.774957 6 1 0 0.602703 1.208819 1.805403 7 1 0 1.934391 -1.085837 2.329582 8 1 0 0.398855 -1.092930 1.389541 9 6 0 2.565002 0.667111 -0.943209 10 6 0 2.785733 -0.699915 -0.770436 11 1 0 2.070822 -2.499082 0.190949 12 1 0 1.626339 2.425897 -0.160145 13 1 0 3.055387 1.215832 -1.761076 14 1 0 3.397304 -1.243802 -1.509869 15 6 0 -0.996097 0.974156 0.085101 16 8 0 -1.419394 -0.339047 0.214962 17 6 0 -0.778660 -1.110311 -0.821194 18 6 0 0.024275 -0.228430 -1.606460 19 6 0 0.127176 1.062970 -0.956415 20 1 0 0.445392 -0.431883 -2.581022 21 1 0 0.046955 1.960932 -1.610675 22 8 0 -1.568513 1.824942 0.751219 23 8 0 -1.010404 -2.311919 -0.747293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519401 0.000000 3 C 2.505676 2.809540 0.000000 4 C 1.532925 2.555113 1.467678 0.000000 5 H 1.123922 2.143524 3.017691 2.176082 0.000000 6 H 1.122209 2.187295 3.411792 2.173771 1.801493 7 H 2.212569 3.488529 2.118902 1.127947 2.389482 8 H 2.185180 3.077878 2.117405 1.133720 3.063087 9 C 2.450446 1.442672 2.418706 2.909878 2.772781 10 C 2.831981 2.443567 1.385491 2.504375 3.193503 11 H 3.511095 3.862063 1.104696 2.201844 4.029003 12 H 2.162572 1.124326 3.882268 3.509997 2.423920 13 H 3.424024 2.205949 3.416913 4.007020 3.595647 14 H 3.929987 3.434023 2.156579 3.494519 4.207467 15 C 2.752340 2.555038 3.947258 3.262692 3.802896 16 O 3.290643 3.394472 3.727483 3.137056 4.403431 17 C 3.617411 3.399644 3.134042 3.159602 4.707653 18 C 3.373545 2.578745 3.055462 3.342046 4.371459 19 C 2.610463 1.618185 3.407893 3.227264 3.558072 20 H 4.160416 3.157207 3.441502 4.086382 5.044022 21 H 3.412675 2.160397 4.378786 4.258135 4.196550 22 O 3.265064 3.269700 4.950428 4.021304 4.150929 23 O 4.462551 4.454236 3.439971 3.621331 5.503240 6 7 8 9 10 6 H 0.000000 7 H 2.704367 0.000000 8 H 2.347881 1.800444 0.000000 9 C 3.420371 3.765855 3.637535 0.000000 10 C 3.878637 3.237874 3.243015 1.395469 0.000000 11 H 4.302367 2.567026 2.491858 3.399310 2.161564 12 H 2.528337 4.315775 4.036135 2.141869 3.389299 13 H 4.328450 4.825743 4.723762 1.100217 2.173515 14 H 4.981584 4.111745 4.173732 2.159959 1.102994 15 C 2.360226 4.227177 2.814303 3.719291 4.223351 16 O 3.002378 4.034499 2.292162 4.269559 4.334089 17 C 3.766370 4.157960 2.504834 3.788693 3.588300 18 C 3.747143 4.458264 3.140652 2.774381 2.923505 19 C 2.806250 4.322173 3.197691 2.469792 3.195352 20 H 4.685870 5.172891 4.025484 2.895335 2.971070 21 H 3.541768 5.326428 4.295486 2.908615 3.909860 22 O 2.491002 4.820187 3.576586 4.614933 5.258306 23 O 4.638315 4.431958 2.835137 4.657954 4.124287 11 12 13 14 15 11 H 0.000000 12 H 4.957444 0.000000 13 H 4.310494 2.463618 0.000000 14 H 2.495609 4.292408 2.495959 0.000000 15 C 4.634714 3.007469 4.458845 5.173514 0.000000 16 O 4.104624 4.130631 5.132839 5.195595 1.385838 17 C 3.327561 4.327329 4.581947 4.234474 2.283343 18 C 3.546110 3.421095 3.361166 3.523867 2.312737 19 C 4.216920 2.176948 3.040602 4.039956 1.534402 20 H 3.820884 3.927109 3.193642 3.243512 3.341115 21 H 5.218583 2.194239 3.102975 4.637383 2.222013 22 O 5.679423 3.376213 5.297461 6.260116 1.222787 23 O 3.226341 5.453811 5.477539 4.598944 3.389893 16 17 18 19 20 16 O 0.000000 17 C 1.441877 0.000000 18 C 2.326800 1.427958 0.000000 19 C 2.393671 2.358385 1.449435 0.000000 20 H 3.362079 2.248458 1.080973 2.230514 0.000000 21 H 3.282230 3.276806 2.189483 1.113924 2.612640 22 O 2.234425 3.422289 3.508840 2.524278 4.500322 23 O 2.232808 1.225980 2.479850 3.567590 3.002739 21 22 23 21 H 0.000000 22 O 2.864747 0.000000 23 O 4.485609 4.435159 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 -0.873969 -1.274465 1.086648 2 6 0 -0.889144 -1.352772 -0.430657 3 6 0 -1.789288 1.033356 0.748177 4 6 0 -1.016253 0.151565 1.630753 5 1 0 -1.729719 -1.897493 1.464444 6 1 0 0.063639 -1.730572 1.501630 7 1 0 -1.488289 0.160071 2.655144 8 1 0 0.015171 0.601598 1.768430 9 6 0 -2.009668 -0.635533 -0.988596 10 6 0 -2.368252 0.592289 -0.430740 11 1 0 -1.823076 2.105131 1.013716 12 1 0 -0.873441 -2.433925 -0.738830 13 1 0 -2.459231 -0.975365 -1.933521 14 1 0 -3.050926 1.256872 -0.986510 15 6 0 1.587525 -0.841444 -0.066136 16 8 0 1.873854 0.416536 0.439877 17 6 0 1.131276 1.379676 -0.334686 18 6 0 0.406664 0.679861 -1.346742 19 6 0 0.455205 -0.747127 -1.097322 20 1 0 -0.056597 1.108405 -2.224377 21 1 0 0.613446 -1.405198 -1.982041 22 8 0 2.261682 -1.781263 0.330677 23 8 0 1.237520 2.526981 0.084160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1820439 0.8962446 0.7133898 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 471.7062946031 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999735 -0.010028 0.004993 0.020112 Ang= -2.64 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) = -0.291114463862E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 0.001889641 -0.010524625 0.006427892 2 6 -0.004226981 0.003936488 0.002497095 3 6 -0.009547737 0.004902359 -0.017570239 4 6 -0.000230497 0.008436419 0.000617390 5 1 -0.000035717 -0.000607650 0.000126872 6 1 0.000042242 0.000366799 -0.000519136 7 1 -0.000181558 0.004017197 -0.000888948 8 1 0.000283606 -0.000262403 0.000348868 9 6 0.006441484 -0.006665260 -0.002997084 10 6 0.000913267 0.001466498 0.001707266 11 1 0.004803355 -0.000448199 0.002961959 12 1 0.000732538 0.000512130 0.000947476 13 1 0.000714245 0.000115738 0.000739849 14 1 0.000921549 0.000141847 0.000893882 15 6 -0.000472958 0.002411199 -0.001677810 16 8 -0.000466514 -0.000316855 -0.001334118 17 6 -0.004436373 0.002768238 -0.000140059 18 6 0.008946143 -0.002271902 0.002656814 19 6 -0.002450138 -0.000449677 0.007738377 20 1 0.000936747 -0.005425855 -0.000343219 21 1 -0.003116648 -0.000047829 -0.002622113 22 8 0.000843405 0.000057894 0.001181194 23 8 -0.002303102 -0.002112551 -0.000752207 ------------------------------------------------------------------- Cartesian Forces: Max 0.017570239 RMS 0.003996739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010979411 RMS 0.001898177 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 --- -0.01846 0.00141 0.01016 0.01042 0.01301 Eigenvalues --- 0.01387 0.01554 0.01557 0.02091 0.02379 Eigenvalues --- 0.02679 0.02857 0.03077 0.03348 0.03660 Eigenvalues --- 0.04107 0.04138 0.04253 0.04507 0.04861 Eigenvalues --- 0.05192 0.05338 0.06046 0.06219 0.06626 Eigenvalues --- 0.07401 0.08363 0.08585 0.08869 0.10214 Eigenvalues --- 0.10435 0.11969 0.12497 0.13886 0.14336 Eigenvalues --- 0.15860 0.17482 0.18555 0.20821 0.23782 Eigenvalues --- 0.28198 0.28220 0.31374 0.31562 0.32695 Eigenvalues --- 0.35885 0.37151 0.37459 0.37552 0.38554 Eigenvalues --- 0.39361 0.40007 0.40384 0.41605 0.41882 Eigenvalues --- 0.42372 0.44029 0.44555 0.54286 0.61455 Eigenvalues --- 0.75080 1.34732 1.35925 Eigenvectors required to have negative eigenvalues: R11 D32 R7 D33 D31 1 0.70408 -0.22171 0.17814 -0.17791 -0.17304 D40 D41 A17 D20 D21 1 0.16291 0.14699 -0.11162 -0.10970 -0.10894 RFO step: Lambda0=3.860952619D-03 Lambda=-6.05678662D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.05375224 RMS(Int)= 0.00216609 Iteration 2 RMS(Cart)= 0.00254512 RMS(Int)= 0.00101785 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00101785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87125 0.00109 0.00000 0.00940 0.00906 2.88031 R2 2.89681 -0.01098 0.00000 -0.06000 -0.06033 2.83648 R3 2.12390 -0.00018 0.00000 0.00204 0.00204 2.12595 R4 2.12067 -0.00015 0.00000 0.00184 0.00184 2.12251 R5 2.72625 0.00755 0.00000 0.01982 0.02045 2.74671 R6 2.12467 0.00059 0.00000 -0.00073 -0.00073 2.12394 R7 3.05793 0.00295 0.00000 0.05318 0.05370 3.11163 R8 2.77351 0.00414 0.00000 0.01187 0.01166 2.78517 R9 2.61820 -0.00363 0.00000 -0.03526 -0.03517 2.58303 R10 2.08757 -0.00006 0.00000 -0.00089 -0.00089 2.08668 R11 5.77399 -0.00439 0.00000 0.21054 0.21005 5.98404 R12 2.13151 -0.00209 0.00000 -0.00442 -0.00442 2.12709 R13 2.14242 -0.00018 0.00000 0.00695 0.00695 2.14937 R14 2.63705 -0.00486 0.00000 0.01335 0.01394 2.65100 R15 2.07911 -0.00017 0.00000 0.00003 0.00003 2.07914 R16 2.08436 -0.00016 0.00000 0.00137 0.00137 2.08573 R17 2.61885 0.00042 0.00000 -0.00151 -0.00155 2.61730 R18 2.89960 -0.00094 0.00000 -0.00724 -0.00761 2.89199 R19 2.31073 0.00029 0.00000 0.00074 0.00074 2.31148 R20 2.72475 -0.00022 0.00000 0.00112 0.00131 2.72606 R21 2.69845 0.00267 0.00000 -0.00858 -0.00845 2.69000 R22 2.31677 0.00246 0.00000 0.00159 0.00159 2.31836 R23 2.73903 0.00458 0.00000 -0.00755 -0.00733 2.73170 R24 2.04274 0.00170 0.00000 0.00273 0.00273 2.04547 R25 2.10501 0.00173 0.00000 0.00693 0.00693 2.11194 A1 1.98392 -0.00153 0.00000 -0.01752 -0.01852 1.96540 A2 1.87497 0.00070 0.00000 -0.00606 -0.00625 1.86872 A3 1.93551 0.00004 0.00000 -0.00723 -0.00643 1.92907 A4 1.90254 -0.00015 0.00000 0.00283 0.00284 1.90539 A5 1.90116 0.00109 0.00000 0.02701 0.02734 1.92850 A6 1.86142 -0.00009 0.00000 0.00163 0.00137 1.86278 A7 1.94802 -0.00038 0.00000 0.00180 0.00116 1.94918 A8 1.89984 -0.00016 0.00000 -0.00566 -0.00556 1.89428 A9 1.96474 0.00025 0.00000 0.00532 0.00574 1.97048 A10 1.96374 -0.00044 0.00000 -0.00023 0.00004 1.96378 A11 1.87534 0.00029 0.00000 0.00206 0.00211 1.87745 A12 1.80840 0.00050 0.00000 -0.00341 -0.00358 1.80482 A13 2.14185 0.00078 0.00000 0.01682 0.01466 2.15650 A14 2.04257 -0.00044 0.00000 -0.02612 -0.02479 2.01778 A15 1.53504 -0.00023 0.00000 -0.04951 -0.04880 1.48624 A16 2.09510 -0.00003 0.00000 0.00702 0.00748 2.10258 A17 1.24516 0.00318 0.00000 -0.01941 -0.01903 1.22614 A18 1.87448 0.00048 0.00000 0.05850 0.05817 1.93265 A19 1.97616 0.00219 0.00000 0.00841 0.00698 1.98314 A20 1.90491 0.00064 0.00000 0.01605 0.01698 1.92189 A21 1.89777 0.00119 0.00000 0.03237 0.03313 1.93090 A22 1.88990 -0.00084 0.00000 -0.01947 -0.01950 1.87040 A23 1.84154 0.00065 0.00000 -0.01450 -0.01425 1.82729 A24 2.07420 -0.00007 0.00000 0.00108 0.00061 2.07481 A25 2.08974 0.00030 0.00000 0.00083 0.00096 2.09070 A26 2.10611 -0.00015 0.00000 -0.00307 -0.00282 2.10329 A27 2.10934 -0.00164 0.00000 -0.01104 -0.01185 2.09749 A28 2.08929 0.00065 0.00000 0.01225 0.01263 2.10192 A29 2.08031 0.00108 0.00000 0.00036 0.00061 2.08092 A30 1.91990 0.00026 0.00000 -0.00401 -0.00456 1.91534 A31 2.05474 -0.00012 0.00000 0.00137 0.00165 2.05639 A32 2.30796 -0.00016 0.00000 0.00262 0.00291 2.31086 A33 1.87947 0.00114 0.00000 0.00020 0.00014 1.87961 A34 1.89094 0.00007 0.00000 0.00622 0.00633 1.89727 A35 1.97899 -0.00061 0.00000 -0.00149 -0.00146 1.97753 A36 2.41095 0.00056 0.00000 -0.00485 -0.00493 2.40602 A37 1.39191 0.00524 0.00000 0.03113 0.03101 1.42291 A38 1.59078 -0.00066 0.00000 -0.03760 -0.03753 1.55325 A39 1.77500 -0.00277 0.00000 -0.11411 -0.11218 1.66282 A40 1.92148 -0.00154 0.00000 -0.00466 -0.00552 1.91596 A41 2.21256 -0.00164 0.00000 -0.03771 -0.03952 2.17304 A42 2.14643 0.00302 0.00000 0.05233 0.04591 2.19234 A43 1.88936 0.00154 0.00000 -0.00949 -0.01037 1.87899 A44 1.99495 -0.00085 0.00000 0.00483 0.00485 1.99980 A45 1.79684 0.00058 0.00000 0.01707 0.01708 1.81392 A46 1.77305 0.00060 0.00000 0.01447 0.01480 1.78785 A47 1.97427 -0.00155 0.00000 -0.01812 -0.01748 1.95679 A48 2.03723 -0.00028 0.00000 -0.01095 -0.01114 2.02609 A49 3.87393 0.00338 0.00000 0.04078 0.04011 3.91405 A50 2.17566 -0.00256 0.00000 -0.00158 -0.00186 2.17379 D1 -0.87592 -0.00004 0.00000 -0.02183 -0.02154 -0.89747 D2 -3.05384 0.00090 0.00000 -0.01871 -0.01840 -3.07224 D3 1.23469 0.00024 0.00000 -0.01409 -0.01384 1.22085 D4 1.23044 -0.00069 0.00000 -0.03344 -0.03353 1.19691 D5 -0.94747 0.00024 0.00000 -0.03033 -0.03039 -0.97786 D6 -2.94213 -0.00041 0.00000 -0.02570 -0.02583 -2.96796 D7 -3.02487 -0.00037 0.00000 -0.03889 -0.03889 -3.06376 D8 1.08040 0.00057 0.00000 -0.03577 -0.03574 1.04465 D9 -0.91426 -0.00009 0.00000 -0.03115 -0.03119 -0.94545 D10 0.51342 0.00020 0.00000 0.09115 0.09032 0.60374 D11 -1.59294 -0.00062 0.00000 0.09906 0.09849 -1.49445 D12 -1.57737 0.00040 0.00000 0.10821 0.10804 -1.46933 D13 2.59945 -0.00042 0.00000 0.11612 0.11621 2.71566 D14 2.68106 -0.00001 0.00000 0.08984 0.08930 2.77035 D15 0.57469 -0.00083 0.00000 0.09775 0.09747 0.67216 D16 0.70602 0.00062 0.00000 -0.01961 -0.01932 0.68671 D17 -2.60781 0.00110 0.00000 -0.02746 -0.02755 -2.63535 D18 2.84782 -0.00019 0.00000 -0.02585 -0.02570 2.82212 D19 -0.46601 0.00029 0.00000 -0.03370 -0.03393 -0.49994 D20 -1.45591 0.00035 0.00000 -0.02886 -0.02875 -1.48466 D21 1.51345 0.00083 0.00000 -0.03670 -0.03698 1.47647 D22 0.43430 0.00162 0.00000 -0.03081 -0.03074 0.40356 D23 -1.52738 0.00039 0.00000 -0.04521 -0.04498 -1.57236 D24 2.52875 0.00084 0.00000 -0.04716 -0.04687 2.48188 D25 2.58601 0.00151 0.00000 -0.02363 -0.02401 2.56200 D26 0.62433 0.00028 0.00000 -0.03804 -0.03826 0.58608 D27 -1.60272 0.00074 0.00000 -0.03998 -0.04014 -1.64286 D28 -1.61531 0.00139 0.00000 -0.02465 -0.02480 -1.64010 D29 2.70620 0.00016 0.00000 -0.03906 -0.03904 2.66716 D30 0.47915 0.00061 0.00000 -0.04100 -0.04092 0.43822 D31 0.03971 0.00082 0.00000 -0.12535 -0.12627 -0.08656 D32 -2.13595 0.00338 0.00000 -0.12377 -0.12441 -2.26036 D33 2.15456 0.00245 0.00000 -0.11327 -0.11406 2.04049 D34 -3.00985 -0.00304 0.00000 -0.09708 -0.09792 -3.10778 D35 1.09768 -0.00048 0.00000 -0.09550 -0.09606 1.00161 D36 -0.89500 -0.00141 0.00000 -0.08500 -0.08572 -0.98072 D37 -1.11579 -0.00268 0.00000 -0.06048 -0.06004 -1.17583 D38 2.99174 -0.00012 0.00000 -0.05890 -0.05818 2.93356 D39 0.99906 -0.00105 0.00000 -0.04839 -0.04784 0.95123 D40 -0.24433 -0.00092 0.00000 0.08840 0.08783 -0.15650 D41 2.99702 -0.00198 0.00000 0.06995 0.06979 3.06682 D42 2.80255 0.00304 0.00000 0.05766 0.05657 2.85912 D43 -0.23928 0.00197 0.00000 0.03921 0.03853 -0.20075 D44 1.06160 0.00079 0.00000 0.00058 -0.00041 1.06119 D45 -1.98023 -0.00028 0.00000 -0.01787 -0.01845 -1.99868 D46 -1.14590 0.00091 0.00000 -0.00796 -0.00722 -1.15312 D47 0.77774 -0.00077 0.00000 -0.00715 -0.00808 0.76965 D48 2.94312 0.00172 0.00000 0.01833 0.02004 2.96316 D49 2.94415 0.00086 0.00000 -0.05376 -0.05344 2.89070 D50 -1.41540 -0.00082 0.00000 -0.05294 -0.05431 -1.46971 D51 0.74998 0.00168 0.00000 -0.02746 -0.02619 0.72379 D52 0.90893 0.00042 0.00000 -0.04485 -0.04482 0.86411 D53 2.83256 -0.00126 0.00000 -0.04404 -0.04568 2.78688 D54 -1.28524 0.00124 0.00000 -0.01856 -0.01756 -1.30280 D55 -0.15632 0.00020 0.00000 -0.00986 -0.01026 -0.16658 D56 2.88602 0.00124 0.00000 0.00917 0.00825 2.89427 D57 -3.12401 -0.00033 0.00000 -0.00234 -0.00236 -3.12637 D58 -0.08167 0.00071 0.00000 0.01669 0.01615 -0.06552 D59 -0.14366 0.00049 0.00000 0.02797 0.02739 -0.11627 D60 2.96568 -0.00019 0.00000 0.02743 0.02731 2.99298 D61 -1.85921 -0.00142 0.00000 -0.04820 -0.04761 -1.90682 D62 0.24676 -0.00141 0.00000 -0.03950 -0.03918 0.20758 D63 2.44451 -0.00222 0.00000 -0.05332 -0.05271 2.39180 D64 1.32095 -0.00060 0.00000 -0.04748 -0.04743 1.27351 D65 -2.85626 -0.00060 0.00000 -0.03879 -0.03901 -2.89527 D66 -0.65852 -0.00140 0.00000 -0.05261 -0.05254 -0.71105 D67 -0.02231 0.00044 0.00000 -0.00312 -0.00272 -0.02503 D68 3.05990 0.00073 0.00000 -0.00491 -0.00364 3.05626 D69 1.71594 -0.00019 0.00000 -0.05280 -0.05273 1.66321 D70 0.18968 -0.00175 0.00000 -0.02466 -0.02479 0.16489 D71 -2.87400 0.00031 0.00000 -0.16948 -0.16484 -3.03884 D72 -1.34393 -0.00052 0.00000 -0.05073 -0.05188 -1.39581 D73 -2.87019 -0.00207 0.00000 -0.02259 -0.02393 -2.89413 D74 0.34931 -0.00001 0.00000 -0.16741 -0.16399 0.18532 D75 0.38510 -0.00172 0.00000 0.01735 0.01656 0.40166 D76 -1.64508 -0.00353 0.00000 0.01767 0.01762 -1.62746 D77 2.48259 -0.00186 0.00000 0.03615 0.03519 2.51778 D78 1.77268 0.00369 0.00000 0.03690 0.03613 1.80882 D79 -0.25750 0.00189 0.00000 0.03723 0.03719 -0.22031 D80 -2.41301 0.00356 0.00000 0.05571 0.05477 -2.35825 D81 -1.44330 0.00149 0.00000 0.17053 0.17352 -1.26979 D82 2.80970 -0.00031 0.00000 0.17085 0.17457 2.98427 D83 0.65419 0.00136 0.00000 0.18933 0.19215 0.84634 Item Value Threshold Converged? Maximum Force 0.010979 0.000450 NO RMS Force 0.001898 0.000300 NO Maximum Displacement 0.228488 0.001800 NO RMS Displacement 0.054293 0.001200 NO Predicted change in Energy=-1.939232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514171 0.798451 1.266048 2 6 0 1.527795 1.299354 -0.173422 3 6 0 2.216140 -1.377370 0.280430 4 6 0 1.470062 -0.699235 1.355477 5 1 0 2.457301 1.170058 1.753948 6 1 0 0.656810 1.251661 1.832680 7 1 0 1.833031 -1.038857 2.365381 8 1 0 0.393922 -1.062999 1.298321 9 6 0 2.564352 0.649575 -0.958270 10 6 0 2.805130 -0.718494 -0.762325 11 1 0 2.177721 -2.480824 0.295467 12 1 0 1.634687 2.418137 -0.161395 13 1 0 3.024210 1.182131 -1.804101 14 1 0 3.411184 -1.270331 -1.501495 15 6 0 -0.996628 0.946977 0.118488 16 8 0 -1.449649 -0.360090 0.186455 17 6 0 -0.829945 -1.095373 -0.888873 18 6 0 -0.012157 -0.204171 -1.639401 19 6 0 0.094634 1.061016 -0.948369 20 1 0 0.498901 -0.466348 -2.556847 21 1 0 -0.026363 1.976525 -1.577824 22 8 0 -1.526420 1.773485 0.848129 23 8 0 -1.087299 -2.294721 -0.868204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524193 0.000000 3 C 2.489659 2.800831 0.000000 4 C 1.501002 2.516987 1.473847 0.000000 5 H 1.125002 2.143700 2.952762 2.151203 0.000000 6 H 1.123183 2.187540 3.428235 2.166817 1.804058 7 H 2.164695 3.464956 2.146715 1.125609 2.375472 8 H 2.172785 3.005396 2.110784 1.137395 3.074356 9 C 2.464272 1.453496 2.400862 2.893127 2.763781 10 C 2.842884 2.459696 1.366881 2.503569 3.165318 11 H 3.483672 3.864196 1.104225 2.190540 3.941354 12 H 2.162290 1.123942 3.865122 3.470736 2.429595 13 H 3.442854 2.216329 3.398425 3.992223 3.602949 14 H 3.941803 3.451697 2.148218 3.500913 4.178911 15 C 2.764610 2.565560 3.968714 3.213210 3.828070 16 O 3.360353 3.427600 3.805483 3.163281 4.479134 17 C 3.704745 3.435918 3.274970 3.237911 4.787762 18 C 3.431699 2.604061 3.166615 3.378069 4.416054 19 C 2.643420 1.646603 3.457812 3.209049 3.591184 20 H 4.152712 3.139593 3.439333 4.037780 5.009601 21 H 3.442196 2.201435 4.441908 4.243022 4.233164 22 O 3.220333 3.255241 4.925132 3.917990 4.129729 23 O 4.570601 4.498757 3.615743 3.745721 5.607544 6 7 8 9 10 6 H 0.000000 7 H 2.629399 0.000000 8 H 2.390041 1.791713 0.000000 9 C 3.433748 3.798985 3.568736 0.000000 10 C 3.902670 3.290919 3.190433 1.402848 0.000000 11 H 4.313657 2.546100 2.489555 3.394221 2.149040 12 H 2.508634 4.286577 3.973484 2.151069 3.401398 13 H 4.339999 4.871989 4.645863 1.100234 2.178456 14 H 5.006370 4.182926 4.121386 2.167546 1.103720 15 C 2.401071 4.122989 2.713971 3.732082 4.242993 16 O 3.121693 3.998054 2.264748 4.294418 4.373989 17 C 3.889198 4.205331 2.506535 3.817186 3.656750 18 C 3.823912 4.487727 3.087506 2.798431 2.995145 19 C 2.843698 4.290971 3.106224 2.503775 3.247777 20 H 4.716401 5.131861 3.902478 2.840215 2.933015 21 H 3.552983 5.300825 4.205658 2.975978 3.993184 22 O 2.451149 4.636511 3.454855 4.610928 5.250318 23 O 4.786806 4.534489 2.899135 4.691646 4.200797 11 12 13 14 15 11 H 0.000000 12 H 4.950094 0.000000 13 H 4.306039 2.481324 0.000000 14 H 2.493149 4.307737 2.501177 0.000000 15 C 4.675215 3.027618 4.463047 5.193227 0.000000 16 O 4.203239 4.165654 5.133827 5.225458 1.385016 17 C 3.516844 4.352975 4.569374 4.288717 2.283365 18 C 3.704379 3.431194 3.341928 3.588172 2.320452 19 C 4.293136 2.198379 3.054401 4.091532 1.530373 20 H 3.874564 3.917710 3.108263 3.200242 3.375132 21 H 5.313678 2.227191 3.160421 4.729126 2.208814 22 O 5.667913 3.380431 5.300213 6.258232 1.223180 23 O 3.471184 5.488152 5.465246 4.656906 3.389747 16 17 18 19 20 16 O 0.000000 17 C 1.442570 0.000000 18 C 2.329044 1.423485 0.000000 19 C 2.385829 2.346999 1.445555 0.000000 20 H 3.366578 2.223430 1.082416 2.254656 0.000000 21 H 3.255487 3.249148 2.181612 1.117592 2.683658 22 O 2.235139 3.425288 3.520215 2.522465 4.551114 23 O 2.233026 1.226822 2.474081 3.558703 2.951355 21 22 23 21 H 0.000000 22 O 2.859483 0.000000 23 O 4.457880 4.437220 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 -0.979016 -1.323744 0.987518 2 6 0 -0.961309 -1.266282 -0.535488 3 6 0 -1.809056 1.019084 0.844034 4 6 0 -1.024714 0.038634 1.615883 5 1 0 -1.898659 -1.899098 1.285602 6 1 0 -0.096586 -1.903849 1.370055 7 1 0 -1.408289 -0.033298 2.671673 8 1 0 0.027775 0.457286 1.719159 9 6 0 -2.034179 -0.433919 -1.053922 10 6 0 -2.356593 0.753390 -0.379883 11 1 0 -1.836769 2.041685 1.259767 12 1 0 -1.001054 -2.316779 -0.933132 13 1 0 -2.460558 -0.646686 -2.045610 14 1 0 -2.993911 1.501921 -0.881604 15 6 0 1.537226 -0.905010 -0.078435 16 8 0 1.911136 0.310611 0.469952 17 6 0 1.249521 1.351301 -0.278537 18 6 0 0.487233 0.750556 -1.319851 19 6 0 0.455728 -0.683200 -1.138248 20 1 0 -0.037757 1.299927 -2.090696 21 1 0 0.631886 -1.298588 -2.054369 22 8 0 2.114869 -1.909676 0.312903 23 8 0 1.434605 2.473142 0.182234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1758054 0.8803956 0.7040775 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4974159015 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999111 -0.032214 0.005262 0.026688 Ang= -4.83 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) = -0.283789336359E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 0.001364122 0.009615982 -0.003671471 2 6 0.002907026 0.000334167 -0.006240110 3 6 -0.016138204 -0.007240398 -0.000268620 4 6 -0.001820660 -0.010875551 0.003008618 5 1 -0.000197174 0.000587058 0.000583960 6 1 -0.000003052 -0.000428099 -0.000532965 7 1 0.002166678 -0.000136512 -0.000747854 8 1 0.000856141 0.000344620 0.000165142 9 6 -0.007102896 -0.000027050 0.002224359 10 6 0.006077166 0.011540355 -0.006782338 11 1 0.005273434 -0.001183580 0.002443952 12 1 -0.000180071 -0.000460083 -0.000726745 13 1 0.000498874 0.000443997 0.001260784 14 1 0.000726951 0.000715289 0.001000927 15 6 -0.001752461 0.000703683 -0.001923078 16 8 -0.001414841 -0.000710866 -0.000957037 17 6 -0.007129222 -0.003624771 0.003841715 18 6 0.012222239 -0.000636874 0.003690379 19 6 0.004472426 0.002912513 0.004399208 20 1 -0.000736389 -0.000276659 -0.001088095 21 1 0.001435465 -0.000907769 0.000104678 22 8 0.000855100 -0.000256958 0.000868145 23 8 -0.002380653 -0.000432494 -0.000653553 ------------------------------------------------------------------- Cartesian Forces: Max 0.016138204 RMS 0.004223752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011004164 RMS 0.002014629 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 --- -0.01470 -0.00026 0.01013 0.01047 0.01311 Eigenvalues --- 0.01379 0.01536 0.01552 0.02092 0.02377 Eigenvalues --- 0.02665 0.02857 0.03046 0.03300 0.03648 Eigenvalues --- 0.03885 0.04089 0.04220 0.04369 0.04852 Eigenvalues --- 0.05158 0.05213 0.05980 0.06140 0.06622 Eigenvalues --- 0.07346 0.08396 0.08556 0.08964 0.10191 Eigenvalues --- 0.10469 0.11842 0.12337 0.13864 0.14185 Eigenvalues --- 0.15818 0.17357 0.18502 0.20788 0.23964 Eigenvalues --- 0.27980 0.28131 0.31410 0.32019 0.32812 Eigenvalues --- 0.35868 0.37122 0.37458 0.37543 0.38575 Eigenvalues --- 0.39354 0.40006 0.40372 0.41605 0.41942 Eigenvalues --- 0.42394 0.43977 0.44608 0.53911 0.61249 Eigenvalues --- 0.74740 1.34732 1.35919 Eigenvectors required to have negative eigenvalues: R11 D32 R7 D33 D31 1 0.69971 -0.18920 0.16376 -0.16056 -0.15338 D40 D41 D80 A17 A37 1 0.14810 0.13631 -0.12814 -0.12178 -0.12144 RFO step: Lambda0=3.014763854D-03 Lambda=-4.36368765D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.05406812 RMS(Int)= 0.00244962 Iteration 2 RMS(Cart)= 0.00339277 RMS(Int)= 0.00073624 Iteration 3 RMS(Cart)= 0.00000468 RMS(Int)= 0.00073623 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88031 -0.00144 0.00000 -0.00387 -0.00373 2.87658 R2 2.83648 0.00971 0.00000 0.04989 0.04955 2.88603 R3 2.12595 0.00028 0.00000 0.00033 0.00033 2.12627 R4 2.12251 -0.00044 0.00000 -0.00277 -0.00277 2.11973 R5 2.74671 -0.00671 0.00000 -0.04042 -0.04099 2.70572 R6 2.12394 -0.00048 0.00000 0.00144 0.00144 2.12538 R7 3.11163 -0.00534 0.00000 -0.00864 -0.00929 3.10234 R8 2.78517 -0.00153 0.00000 0.01521 0.01549 2.80066 R9 2.58303 0.01100 0.00000 0.04404 0.04506 2.62809 R10 2.08668 0.00103 0.00000 -0.00334 -0.00334 2.08334 R11 5.98404 -0.00310 0.00000 0.22568 0.22581 6.20985 R12 2.12709 0.00007 0.00000 -0.00206 -0.00206 2.12504 R13 2.14937 -0.00093 0.00000 -0.00901 -0.00901 2.14036 R14 2.65100 -0.00225 0.00000 0.01178 0.01242 2.66342 R15 2.07914 -0.00055 0.00000 0.00214 0.00214 2.08128 R16 2.08573 -0.00063 0.00000 -0.00094 -0.00094 2.08479 R17 2.61730 0.00178 0.00000 0.00048 0.00055 2.61785 R18 2.89199 0.00137 0.00000 -0.00463 -0.00492 2.88707 R19 2.31148 -0.00003 0.00000 0.00091 0.00091 2.31238 R20 2.72606 -0.00071 0.00000 0.00273 0.00305 2.72911 R21 2.69000 0.00854 0.00000 0.01452 0.01464 2.70464 R22 2.31836 0.00091 0.00000 -0.00036 -0.00036 2.31800 R23 2.73170 0.00222 0.00000 -0.01785 -0.01875 2.71296 R24 2.04547 0.00064 0.00000 0.00157 0.00157 2.04704 R25 2.11194 -0.00096 0.00000 0.00049 0.00049 2.11243 A1 1.96540 0.00057 0.00000 0.01230 0.01074 1.97614 A2 1.86872 -0.00028 0.00000 0.00210 0.00320 1.87192 A3 1.92907 -0.00005 0.00000 0.00599 0.00586 1.93494 A4 1.90539 0.00020 0.00000 -0.01001 -0.00987 1.89552 A5 1.92850 -0.00045 0.00000 -0.01546 -0.01473 1.91377 A6 1.86278 -0.00001 0.00000 0.00506 0.00474 1.86752 A7 1.94918 0.00075 0.00000 -0.00420 -0.00434 1.94483 A8 1.89428 0.00017 0.00000 0.00344 0.00338 1.89765 A9 1.97048 -0.00015 0.00000 0.00013 -0.00001 1.97047 A10 1.96378 -0.00065 0.00000 0.00252 0.00316 1.96694 A11 1.87745 -0.00030 0.00000 0.00825 0.00769 1.88513 A12 1.80482 0.00010 0.00000 -0.01045 -0.01012 1.79470 A13 2.15650 -0.00239 0.00000 -0.04275 -0.04515 2.11136 A14 2.01778 0.00036 0.00000 0.04031 0.04066 2.05844 A15 1.48624 0.00065 0.00000 -0.05066 -0.05138 1.43486 A16 2.10258 0.00229 0.00000 0.00084 0.00290 2.10548 A17 1.22614 -0.00183 0.00000 -0.05924 -0.05964 1.16649 A18 1.93265 0.00271 0.00000 0.09270 0.09193 2.02457 A19 1.98314 -0.00142 0.00000 -0.01391 -0.01419 1.96895 A20 1.92189 0.00040 0.00000 0.00291 0.00203 1.92392 A21 1.93090 -0.00108 0.00000 -0.01077 -0.01071 1.92019 A22 1.87040 0.00021 0.00000 -0.00184 -0.00106 1.86933 A23 1.82729 0.00083 0.00000 0.03498 0.03457 1.86186 A24 2.07481 0.00267 0.00000 0.01157 0.01021 2.08501 A25 2.09070 -0.00147 0.00000 0.00056 0.00112 2.09183 A26 2.10329 -0.00105 0.00000 -0.00734 -0.00695 2.09634 A27 2.09749 -0.00005 0.00000 0.03559 0.03581 2.13330 A28 2.10192 0.00021 0.00000 -0.01770 -0.01787 2.08406 A29 2.08092 -0.00015 0.00000 -0.01780 -0.01783 2.06309 A30 1.91534 0.00231 0.00000 -0.00183 -0.00252 1.91282 A31 2.05639 -0.00122 0.00000 0.00117 0.00150 2.05789 A32 2.31086 -0.00111 0.00000 0.00098 0.00130 2.31217 A33 1.87961 0.00078 0.00000 0.00168 0.00156 1.88116 A34 1.89727 -0.00191 0.00000 -0.00154 -0.00164 1.89563 A35 1.97753 -0.00001 0.00000 0.00232 0.00226 1.97979 A36 2.40602 0.00199 0.00000 0.00067 0.00062 2.40664 A37 1.42291 0.00371 0.00000 0.00303 0.00422 1.42713 A38 1.55325 0.00068 0.00000 -0.00487 -0.00610 1.54715 A39 1.66282 -0.00118 0.00000 -0.06262 -0.06266 1.60016 A40 1.91596 0.00094 0.00000 -0.00161 -0.00230 1.91365 A41 2.17304 0.00047 0.00000 -0.01301 -0.01378 2.15926 A42 2.19234 -0.00123 0.00000 0.01006 0.00867 2.20102 A43 1.87899 0.00348 0.00000 0.01438 0.01444 1.89343 A44 1.99980 0.00035 0.00000 -0.02297 -0.02438 1.97542 A45 1.81392 -0.00266 0.00000 -0.00005 0.00067 1.81458 A46 1.78785 -0.00174 0.00000 0.01431 0.01486 1.80271 A47 1.95679 -0.00006 0.00000 -0.00193 -0.00205 1.95474 A48 2.02609 0.00105 0.00000 -0.00252 -0.00257 2.02352 A49 3.91405 -0.00250 0.00000 -0.02467 -0.02491 3.88914 A50 2.17379 -0.00031 0.00000 -0.02842 -0.02772 2.14607 D1 -0.89747 -0.00024 0.00000 -0.01437 -0.01373 -0.91120 D2 -3.07224 -0.00005 0.00000 -0.01719 -0.01720 -3.08944 D3 1.22085 -0.00019 0.00000 -0.00662 -0.00692 1.21393 D4 1.19691 0.00017 0.00000 -0.01805 -0.01741 1.17951 D5 -0.97786 0.00036 0.00000 -0.02086 -0.02087 -0.99873 D6 -2.96796 0.00022 0.00000 -0.01029 -0.01059 -2.97855 D7 -3.06376 -0.00003 0.00000 -0.00771 -0.00681 -3.07057 D8 1.04465 0.00016 0.00000 -0.01052 -0.01027 1.03438 D9 -0.94545 0.00002 0.00000 0.00005 0.00001 -0.94544 D10 0.60374 -0.00061 0.00000 0.08701 0.08823 0.69197 D11 -1.49445 -0.00021 0.00000 0.09672 0.09769 -1.39676 D12 -1.46933 -0.00076 0.00000 0.08336 0.08415 -1.38518 D13 2.71566 -0.00035 0.00000 0.09307 0.09360 2.80927 D14 2.77035 -0.00060 0.00000 0.09218 0.09255 2.86290 D15 0.67216 -0.00019 0.00000 0.10189 0.10200 0.77416 D16 0.68671 0.00016 0.00000 -0.05706 -0.05726 0.62944 D17 -2.63535 0.00101 0.00000 -0.02811 -0.02811 -2.66346 D18 2.82212 0.00046 0.00000 -0.05383 -0.05377 2.76835 D19 -0.49994 0.00131 0.00000 -0.02488 -0.02462 -0.52455 D20 -1.48466 0.00007 0.00000 -0.06023 -0.05976 -1.54442 D21 1.47647 0.00092 0.00000 -0.03128 -0.03061 1.44585 D22 0.40356 0.00041 0.00000 -0.05276 -0.05304 0.35051 D23 -1.57236 0.00015 0.00000 -0.06697 -0.06687 -1.63923 D24 2.48188 0.00061 0.00000 -0.04838 -0.04831 2.43357 D25 2.56200 0.00104 0.00000 -0.05209 -0.05304 2.50896 D26 0.58608 0.00078 0.00000 -0.06630 -0.06686 0.51921 D27 -1.64286 0.00124 0.00000 -0.04770 -0.04831 -1.69117 D28 -1.64010 0.00022 0.00000 -0.05068 -0.05104 -1.69115 D29 2.66716 -0.00004 0.00000 -0.06489 -0.06487 2.60229 D30 0.43822 0.00042 0.00000 -0.04630 -0.04631 0.39191 D31 -0.08656 0.00087 0.00000 -0.10751 -0.10550 -0.19206 D32 -2.26036 0.00118 0.00000 -0.07909 -0.07777 -2.33813 D33 2.04049 0.00062 0.00000 -0.11398 -0.11259 1.92791 D34 -3.10778 -0.00173 0.00000 -0.09294 -0.09187 3.08354 D35 1.00161 -0.00142 0.00000 -0.06452 -0.06415 0.93746 D36 -0.98072 -0.00198 0.00000 -0.09941 -0.09896 -1.07968 D37 -1.17583 0.00163 0.00000 -0.01049 -0.01044 -1.18627 D38 2.93356 0.00194 0.00000 0.01793 0.01728 2.95084 D39 0.95123 0.00138 0.00000 -0.01696 -0.01753 0.93369 D40 -0.15650 -0.00124 0.00000 0.04785 0.04797 -0.10853 D41 3.06682 -0.00134 0.00000 0.04751 0.04711 3.11392 D42 2.85912 0.00134 0.00000 0.03498 0.03633 2.89545 D43 -0.20075 0.00124 0.00000 0.03464 0.03547 -0.16528 D44 1.06119 -0.00039 0.00000 -0.04366 -0.04200 1.01918 D45 -1.99868 -0.00049 0.00000 -0.04400 -0.04287 -2.04155 D46 -1.15312 0.00043 0.00000 -0.03146 -0.02959 -1.18271 D47 0.76965 0.00100 0.00000 -0.03251 -0.03125 0.73841 D48 2.96316 -0.00022 0.00000 -0.02568 -0.02408 2.93908 D49 2.89070 0.00277 0.00000 -0.03282 -0.03421 2.85649 D50 -1.46971 0.00334 0.00000 -0.03387 -0.03587 -1.50558 D51 0.72379 0.00212 0.00000 -0.02705 -0.02870 0.69510 D52 0.86411 0.00130 0.00000 0.00067 0.00135 0.86546 D53 2.78688 0.00187 0.00000 -0.00038 -0.00031 2.78657 D54 -1.30280 0.00065 0.00000 0.00644 0.00686 -1.29594 D55 -0.16658 0.00114 0.00000 0.03925 0.03956 -0.12702 D56 2.89427 0.00126 0.00000 0.03955 0.04037 2.93464 D57 -3.12637 0.00032 0.00000 0.00923 0.00947 -3.11690 D58 -0.06552 0.00044 0.00000 0.00952 0.01028 -0.05525 D59 -0.11627 0.00028 0.00000 0.02352 0.02357 -0.09270 D60 2.99298 -0.00027 0.00000 0.03233 0.03255 3.02553 D61 -1.90682 -0.00220 0.00000 -0.02646 -0.02550 -1.93232 D62 0.20758 -0.00112 0.00000 -0.03898 -0.03919 0.16839 D63 2.39180 -0.00101 0.00000 -0.03378 -0.03370 2.35810 D64 1.27351 -0.00156 0.00000 -0.03700 -0.03625 1.23726 D65 -2.89527 -0.00047 0.00000 -0.04952 -0.04994 -2.94521 D66 -0.71105 -0.00036 0.00000 -0.04432 -0.04446 -0.75551 D67 -0.02503 0.00059 0.00000 0.00430 0.00410 -0.02093 D68 3.05626 0.00150 0.00000 0.02284 0.02274 3.07900 D69 1.66321 0.00063 0.00000 -0.03522 -0.03583 1.62738 D70 0.16489 -0.00132 0.00000 -0.03139 -0.03123 0.13366 D71 -3.03884 0.00166 0.00000 -0.10780 -0.10708 3.13726 D72 -1.39581 -0.00044 0.00000 -0.06066 -0.06138 -1.45719 D73 -2.89413 -0.00239 0.00000 -0.05683 -0.05679 -2.95091 D74 0.18532 0.00059 0.00000 -0.13324 -0.13263 0.05269 D75 0.40166 0.00077 0.00000 0.05506 0.05364 0.45530 D76 -1.62746 -0.00248 0.00000 0.03983 0.03898 -1.58848 D77 2.51778 -0.00176 0.00000 0.03338 0.03227 2.55005 D78 1.80882 0.00490 0.00000 0.05663 0.05608 1.86490 D79 -0.22031 0.00165 0.00000 0.04139 0.04143 -0.17888 D80 -2.35825 0.00237 0.00000 0.03494 0.03471 -2.32353 D81 -1.26979 0.00180 0.00000 0.13511 0.13519 -1.13460 D82 2.98427 -0.00144 0.00000 0.11987 0.12054 3.10481 D83 0.84634 -0.00072 0.00000 0.11342 0.11382 0.96016 Item Value Threshold Converged? Maximum Force 0.011004 0.000450 NO RMS Force 0.002015 0.000300 NO Maximum Displacement 0.254957 0.001800 NO RMS Displacement 0.055327 0.001200 NO Predicted change in Energy=-1.205341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535652 0.816556 1.245140 2 6 0 1.522016 1.296388 -0.199411 3 6 0 2.257766 -1.411972 0.352835 4 6 0 1.453370 -0.702835 1.375838 5 1 0 2.502693 1.164426 1.703221 6 1 0 0.705526 1.291126 1.831587 7 1 0 1.779430 -1.014472 2.405943 8 1 0 0.381617 -1.048856 1.255583 9 6 0 2.517448 0.628086 -0.982073 10 6 0 2.802166 -0.728953 -0.729396 11 1 0 2.303937 -2.512294 0.403536 12 1 0 1.640651 2.414770 -0.209565 13 1 0 2.949491 1.128591 -1.862891 14 1 0 3.418702 -1.277496 -1.461574 15 6 0 -0.999454 0.921703 0.149142 16 8 0 -1.467257 -0.382211 0.155720 17 6 0 -0.854147 -1.076362 -0.952391 18 6 0 -0.016264 -0.156849 -1.660116 19 6 0 0.069097 1.077282 -0.931636 20 1 0 0.564750 -0.423448 -2.534630 21 1 0 -0.074316 2.009847 -1.531088 22 8 0 -1.496510 1.712515 0.939645 23 8 0 -1.144775 -2.266989 -1.003121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522220 0.000000 3 C 2.506790 2.860335 0.000000 4 C 1.527221 2.546177 1.482047 0.000000 5 H 1.125176 2.144564 2.919137 2.166777 0.000000 6 H 1.121715 2.188981 3.450057 2.177811 1.806194 7 H 2.181640 3.492020 2.145241 1.124521 2.400942 8 H 2.193551 2.986250 2.113467 1.132628 3.098057 9 C 2.441295 1.431807 2.451785 2.909185 2.738373 10 C 2.809172 2.453910 1.390723 2.500389 3.097127 11 H 3.518495 3.934591 1.102457 2.223281 3.904735 12 H 2.163673 1.124702 3.916769 3.502576 2.442381 13 H 3.428727 2.198410 3.441277 4.010221 3.594172 14 H 3.906050 3.437346 2.158225 3.499095 4.100973 15 C 2.763879 2.572875 4.012108 3.187516 3.839155 16 O 3.411941 3.446675 3.869762 3.181439 4.532918 17 C 3.758114 3.441376 3.391202 3.299214 4.831333 18 C 3.434599 2.571354 3.286110 3.416862 4.404878 19 C 2.637634 1.641686 3.554789 3.226371 3.587821 20 H 4.094743 3.054085 3.490120 4.019884 4.923042 21 H 3.423942 2.197877 4.549353 4.259424 4.220956 22 O 3.176488 3.253015 4.919487 3.837444 4.108171 23 O 4.663434 4.522763 3.761245 3.854398 5.692357 6 7 8 9 10 6 H 0.000000 7 H 2.607477 0.000000 8 H 2.431504 1.810633 0.000000 9 C 3.411651 3.836837 3.518666 0.000000 10 C 3.877531 3.310265 3.146671 1.409420 0.000000 11 H 4.365805 2.555036 2.561826 3.439112 2.170732 12 H 2.510644 4.315071 3.965921 2.134896 3.391509 13 H 4.325617 4.917794 4.589132 1.101366 2.181051 14 H 4.980366 4.208809 4.081556 2.161809 1.103222 15 C 2.423645 4.069904 2.648523 3.706003 4.236603 16 O 3.213966 4.000529 2.252210 4.265342 4.373972 17 C 3.973426 4.268251 2.530419 3.778052 3.679544 18 C 3.848324 4.526905 3.074945 2.737802 3.022762 19 C 2.843620 4.294194 3.066278 2.489727 3.282232 20 H 4.692912 5.121915 3.845827 2.707246 2.891061 21 H 3.525946 5.299348 4.162820 2.987962 4.051898 22 O 2.412901 4.507579 3.354452 4.580485 5.217765 23 O 4.911147 4.662777 2.985878 4.668381 4.244859 11 12 13 14 15 11 H 0.000000 12 H 5.009172 0.000000 13 H 4.336990 2.469981 0.000000 14 H 2.499212 4.285068 2.484043 0.000000 15 C 4.771735 3.054190 4.436806 5.191433 0.000000 16 O 4.338269 4.197098 5.085762 5.223961 1.385307 17 C 3.724774 4.354746 4.489821 4.307778 2.286210 18 C 3.897450 3.385659 3.238700 3.618598 2.324511 19 C 4.434214 2.186331 3.027629 4.128639 1.527772 20 H 4.002608 3.823476 2.923533 3.166368 3.385084 21 H 5.463389 2.202612 3.167035 4.797147 2.205246 22 O 5.707874 3.414034 5.287920 6.234205 1.223660 23 O 3.732624 5.505197 5.388153 4.691972 3.393610 16 17 18 19 20 16 O 0.000000 17 C 1.444182 0.000000 18 C 2.335258 1.431233 0.000000 19 C 2.381774 2.343287 1.435635 0.000000 20 H 3.371756 2.223296 1.083248 2.251100 0.000000 21 H 3.241535 3.235384 2.171310 1.117849 2.708583 22 O 2.236799 3.430782 3.527663 2.521178 4.569651 23 O 2.235910 1.226634 2.481506 3.558475 2.943916 21 22 23 21 H 0.000000 22 O 2.866281 0.000000 23 O 4.440266 4.442354 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 -1.059259 -1.359677 0.874738 2 6 0 -0.985855 -1.201302 -0.637440 3 6 0 -1.847620 1.018827 0.946827 4 6 0 -1.043322 -0.027448 1.621272 5 1 0 -2.023456 -1.890533 1.108268 6 1 0 -0.226840 -2.011793 1.248995 7 1 0 -1.410354 -0.176469 2.673711 8 1 0 0.016178 0.365300 1.699091 9 6 0 -1.985927 -0.296225 -1.117818 10 6 0 -2.333224 0.828278 -0.342355 11 1 0 -1.940490 1.998947 1.442965 12 1 0 -1.057967 -2.218886 -1.111021 13 1 0 -2.372413 -0.400564 -2.143854 14 1 0 -2.951329 1.613391 -0.809947 15 6 0 1.507408 -0.937636 -0.059678 16 8 0 1.920710 0.259546 0.501583 17 6 0 1.310436 1.332236 -0.248459 18 6 0 0.531086 0.764327 -1.306061 19 6 0 0.476521 -0.662086 -1.153035 20 1 0 -0.035979 1.352199 -2.017587 21 1 0 0.674796 -1.260810 -2.075968 22 8 0 2.014551 -1.970569 0.356493 23 8 0 1.553038 2.445204 0.206600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1647196 0.8708491 0.7011017 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5939924207 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999698 -0.018068 0.007831 0.014713 Ang= -2.82 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) = -0.265194108571E-01 A.U. after 14 cycles NFock= 13 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 -0.000622294 -0.007758923 0.001853317 2 6 -0.005256693 0.007199418 0.006238169 3 6 -0.007711200 0.020395833 -0.021184707 4 6 0.007588467 0.001731382 -0.003988194 5 1 -0.000861683 0.000056850 0.000288978 6 1 -0.000275304 -0.000305034 -0.000626376 7 1 -0.000152733 0.000662653 -0.000691333 8 1 0.000219886 0.000370321 0.001594316 9 6 0.007703064 -0.014777026 -0.001371837 10 6 -0.004192658 -0.002776951 0.009852572 11 1 0.004137555 0.001113228 0.003020378 12 1 0.000021540 0.000186947 0.000108973 13 1 0.000779740 -0.000475008 0.000857258 14 1 0.000983390 0.000250174 0.001287275 15 6 -0.002843430 -0.000758958 -0.001367253 16 8 -0.000853761 -0.000858331 -0.001857844 17 6 -0.005255382 0.000077614 0.000321030 18 6 0.003283105 -0.012528115 0.004462558 19 6 0.004426248 0.007288356 0.002873357 20 1 -0.002101282 0.000755632 -0.001857335 21 1 0.001657641 0.000056257 0.000256919 22 8 0.000547041 -0.000970222 -0.000134598 23 8 -0.001221256 0.001063904 0.000064379 ------------------------------------------------------------------- Cartesian Forces: Max 0.021184707 RMS 0.005314527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016808734 RMS 0.002594231 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 --- -0.01157 -0.00916 0.01009 0.01055 0.01333 Eigenvalues --- 0.01393 0.01525 0.01574 0.02265 0.02379 Eigenvalues --- 0.02700 0.02833 0.03071 0.03327 0.03637 Eigenvalues --- 0.03736 0.04056 0.04193 0.04344 0.04855 Eigenvalues --- 0.05148 0.05237 0.05973 0.06402 0.06604 Eigenvalues --- 0.07329 0.08386 0.08590 0.09047 0.10273 Eigenvalues --- 0.10485 0.11924 0.12201 0.13841 0.14077 Eigenvalues --- 0.15800 0.17264 0.18470 0.20759 0.24111 Eigenvalues --- 0.27791 0.28142 0.31436 0.32548 0.33355 Eigenvalues --- 0.35939 0.37088 0.37463 0.37531 0.38584 Eigenvalues --- 0.39366 0.40036 0.40364 0.41661 0.41990 Eigenvalues --- 0.42392 0.43984 0.44582 0.53680 0.61108 Eigenvalues --- 0.74458 1.34733 1.35915 Eigenvectors required to have negative eigenvalues: R11 D32 R7 D40 D80 1 -0.69471 0.18356 -0.16972 -0.15839 0.15730 D78 D33 D31 D41 A39 1 0.15103 0.14597 0.13944 -0.12827 -0.11025 RFO step: Lambda0=2.689749685D-03 Lambda=-1.17662132D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.04573561 RMS(Int)= 0.00255304 Iteration 2 RMS(Cart)= 0.00457807 RMS(Int)= 0.00081605 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00081604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87658 -0.00224 0.00000 -0.00129 -0.00138 2.87520 R2 2.88603 -0.00898 0.00000 -0.01730 -0.01786 2.86817 R3 2.12627 -0.00061 0.00000 0.00007 0.00007 2.12635 R4 2.11973 -0.00025 0.00000 -0.00031 -0.00031 2.11943 R5 2.70572 0.00929 0.00000 0.02709 0.02689 2.73262 R6 2.12538 0.00019 0.00000 -0.00048 -0.00048 2.12490 R7 3.10234 0.00091 0.00000 0.01943 0.02047 3.12281 R8 2.80066 -0.00545 0.00000 -0.02041 -0.02069 2.77997 R9 2.62809 -0.01681 0.00000 -0.07226 -0.07277 2.55532 R10 2.08334 -0.00080 0.00000 0.00384 0.00384 2.08718 R11 6.20985 -0.00256 0.00000 0.23054 0.23035 6.44020 R12 2.12504 -0.00086 0.00000 -0.00075 -0.00075 2.12428 R13 2.14036 -0.00049 0.00000 -0.00080 -0.00080 2.13956 R14 2.66342 -0.00924 0.00000 -0.00922 -0.01003 2.65338 R15 2.08128 -0.00060 0.00000 -0.00066 -0.00066 2.08062 R16 2.08479 -0.00043 0.00000 0.00172 0.00172 2.08651 R17 2.61785 0.00035 0.00000 -0.00075 -0.00075 2.61710 R18 2.88707 0.00174 0.00000 0.00754 0.00777 2.89484 R19 2.31238 -0.00094 0.00000 0.00051 0.00051 2.31289 R20 2.72911 -0.00215 0.00000 -0.00400 -0.00424 2.72487 R21 2.70464 0.00264 0.00000 -0.01718 -0.01732 2.68732 R22 2.31800 -0.00075 0.00000 -0.00103 -0.00103 2.31697 R23 2.71296 0.00701 0.00000 0.02770 0.02950 2.74245 R24 2.04704 0.00019 0.00000 -0.00136 -0.00136 2.04569 R25 2.11243 -0.00030 0.00000 -0.00094 -0.00094 2.11149 A1 1.97614 -0.00193 0.00000 -0.00932 -0.01061 1.96553 A2 1.87192 0.00021 0.00000 -0.00131 -0.00167 1.87025 A3 1.93494 0.00084 0.00000 0.00981 0.01089 1.94582 A4 1.89552 -0.00028 0.00000 0.00611 0.00697 1.90249 A5 1.91377 0.00141 0.00000 -0.00209 -0.00215 1.91162 A6 1.86752 -0.00024 0.00000 -0.00289 -0.00304 1.86448 A7 1.94483 -0.00294 0.00000 0.00008 -0.00079 1.94404 A8 1.89765 0.00038 0.00000 0.00892 0.00899 1.90665 A9 1.97047 0.00190 0.00000 -0.00110 -0.00063 1.96985 A10 1.96694 0.00144 0.00000 -0.01000 -0.01020 1.95673 A11 1.88513 0.00052 0.00000 0.00686 0.00743 1.89256 A12 1.79470 -0.00102 0.00000 -0.00549 -0.00543 1.78927 A13 2.11136 0.00505 0.00000 0.05814 0.05735 2.16871 A14 2.05844 -0.00264 0.00000 -0.03555 -0.03451 2.02393 A15 1.43486 0.00200 0.00000 -0.02881 -0.02900 1.40585 A16 2.10548 -0.00186 0.00000 -0.02373 -0.02414 2.08133 A17 1.16649 0.00459 0.00000 0.00962 0.01088 1.17738 A18 2.02457 -0.00088 0.00000 0.04393 0.04500 2.06957 A19 1.96895 0.00081 0.00000 -0.03344 -0.03378 1.93517 A20 1.92392 0.00041 0.00000 0.00840 0.00846 1.93238 A21 1.92019 -0.00013 0.00000 0.01272 0.01292 1.93311 A22 1.86933 0.00002 0.00000 0.00941 0.00881 1.87814 A23 1.86186 0.00010 0.00000 -0.00111 -0.00098 1.86087 A24 2.08501 -0.00016 0.00000 0.00332 0.00273 2.08775 A25 2.09183 0.00078 0.00000 0.00049 0.00087 2.09270 A26 2.09634 -0.00058 0.00000 -0.00396 -0.00377 2.09257 A27 2.13330 -0.00095 0.00000 -0.02536 -0.02614 2.10716 A28 2.08406 0.00012 0.00000 0.02066 0.02079 2.10485 A29 2.06309 0.00092 0.00000 0.00699 0.00712 2.07022 A30 1.91282 0.00204 0.00000 0.01500 0.01541 1.92824 A31 2.05789 -0.00144 0.00000 -0.00851 -0.00875 2.04914 A32 2.31217 -0.00062 0.00000 -0.00624 -0.00647 2.30570 A33 1.88116 0.00091 0.00000 -0.00160 -0.00166 1.87951 A34 1.89563 0.00005 0.00000 -0.00471 -0.00498 1.89065 A35 1.97979 -0.00107 0.00000 0.00464 0.00466 1.98445 A36 2.40664 0.00104 0.00000 0.00113 0.00113 2.40777 A37 1.42713 0.00745 0.00000 0.03396 0.03407 1.46121 A38 1.54715 -0.00394 0.00000 -0.07746 -0.07723 1.46993 A39 1.60016 -0.00099 0.00000 -0.04882 -0.04966 1.55050 A40 1.91365 0.00023 0.00000 0.01708 0.01696 1.93061 A41 2.15926 0.00052 0.00000 -0.01538 -0.01608 2.14319 A42 2.20102 -0.00044 0.00000 -0.01603 -0.02071 2.18031 A43 1.89343 0.00262 0.00000 0.01534 0.01548 1.90891 A44 1.97542 0.00176 0.00000 0.04316 0.04404 2.01947 A45 1.81458 -0.00197 0.00000 -0.03734 -0.03795 1.77663 A46 1.80271 -0.00318 0.00000 -0.03020 -0.03082 1.77189 A47 1.95474 0.00011 0.00000 0.00413 0.00432 1.95906 A48 2.02352 0.00100 0.00000 0.00847 0.00868 2.03220 A49 3.88914 0.00067 0.00000 -0.02073 -0.02087 3.86828 A50 2.14607 -0.00108 0.00000 -0.00665 -0.00629 2.13978 D1 -0.91120 0.00170 0.00000 -0.00098 -0.00191 -0.91311 D2 -3.08944 0.00161 0.00000 0.00534 0.00524 -3.08420 D3 1.21393 0.00157 0.00000 0.00723 0.00674 1.22067 D4 1.17951 0.00033 0.00000 0.00012 -0.00073 1.17877 D5 -0.99873 0.00024 0.00000 0.00644 0.00642 -0.99231 D6 -2.97855 0.00020 0.00000 0.00832 0.00792 -2.97063 D7 -3.07057 0.00062 0.00000 0.00116 0.00051 -3.07006 D8 1.03438 0.00053 0.00000 0.00749 0.00766 1.04204 D9 -0.94544 0.00049 0.00000 0.00937 0.00916 -0.93628 D10 0.69197 -0.00097 0.00000 0.05647 0.05488 0.74685 D11 -1.39676 -0.00182 0.00000 0.06088 0.06025 -1.33652 D12 -1.38518 0.00015 0.00000 0.05978 0.05889 -1.32629 D13 2.80927 -0.00069 0.00000 0.06419 0.06426 2.87353 D14 2.86290 -0.00019 0.00000 0.06094 0.05978 2.92267 D15 0.77416 -0.00104 0.00000 0.06535 0.06515 0.83931 D16 0.62944 0.00062 0.00000 -0.02695 -0.02613 0.60331 D17 -2.66346 0.00091 0.00000 -0.02843 -0.02769 -2.69115 D18 2.76835 -0.00002 0.00000 -0.02255 -0.02243 2.74592 D19 -0.52455 0.00026 0.00000 -0.02403 -0.02399 -0.54855 D20 -1.54442 -0.00018 0.00000 -0.03042 -0.03003 -1.57446 D21 1.44585 0.00010 0.00000 -0.03189 -0.03159 1.41426 D22 0.35051 0.00041 0.00000 -0.03124 -0.03049 0.32002 D23 -1.63923 0.00170 0.00000 -0.02783 -0.02771 -1.66695 D24 2.43357 0.00074 0.00000 -0.03875 -0.03825 2.39532 D25 2.50896 -0.00169 0.00000 -0.02691 -0.02653 2.48243 D26 0.51921 -0.00041 0.00000 -0.02350 -0.02375 0.49547 D27 -1.69117 -0.00136 0.00000 -0.03443 -0.03429 -1.72546 D28 -1.69115 -0.00034 0.00000 -0.03803 -0.03763 -1.72878 D29 2.60229 0.00095 0.00000 -0.03462 -0.03485 2.56745 D30 0.39191 -0.00001 0.00000 -0.04555 -0.04539 0.34652 D31 -0.19206 0.00187 0.00000 -0.09432 -0.09554 -0.28760 D32 -2.33813 0.00295 0.00000 -0.08767 -0.08924 -2.42738 D33 1.92791 0.00289 0.00000 -0.09810 -0.09987 1.82804 D34 3.08354 -0.00265 0.00000 -0.08269 -0.08252 3.00101 D35 0.93746 -0.00157 0.00000 -0.07604 -0.07623 0.86123 D36 -1.07968 -0.00163 0.00000 -0.08647 -0.08685 -1.16654 D37 -1.18627 -0.00287 0.00000 -0.05137 -0.04900 -1.23528 D38 2.95084 -0.00179 0.00000 -0.04472 -0.04271 2.90813 D39 0.93369 -0.00185 0.00000 -0.05515 -0.05333 0.88036 D40 -0.10853 -0.00160 0.00000 0.07372 0.07398 -0.03455 D41 3.11392 -0.00298 0.00000 0.03965 0.04078 -3.12848 D42 2.89545 0.00299 0.00000 0.06111 0.06006 2.95551 D43 -0.16528 0.00162 0.00000 0.02704 0.02685 -0.13842 D44 1.01918 0.00132 0.00000 -0.00212 -0.00398 1.01520 D45 -2.04155 -0.00005 0.00000 -0.03618 -0.03718 -2.07873 D46 -1.18271 0.00206 0.00000 0.02627 0.02658 -1.15613 D47 0.73841 0.00235 0.00000 0.05354 0.05223 0.79063 D48 2.93908 0.00184 0.00000 0.03640 0.03809 2.97717 D49 2.85649 -0.00035 0.00000 -0.05767 -0.05752 2.79897 D50 -1.50558 -0.00005 0.00000 -0.03041 -0.03187 -1.53746 D51 0.69510 -0.00056 0.00000 -0.04754 -0.04601 0.64908 D52 0.86546 -0.00002 0.00000 -0.02289 -0.02317 0.84229 D53 2.78657 0.00027 0.00000 0.00437 0.00248 2.78905 D54 -1.29594 -0.00024 0.00000 -0.01277 -0.01166 -1.30759 D55 -0.12702 -0.00045 0.00000 -0.00856 -0.00752 -0.13454 D56 2.93464 0.00088 0.00000 0.02575 0.02568 2.96032 D57 -3.11690 -0.00085 0.00000 -0.00747 -0.00637 -3.12327 D58 -0.05525 0.00048 0.00000 0.02684 0.02684 -0.02841 D59 -0.09270 0.00002 0.00000 0.01130 0.01107 -0.08163 D60 3.02553 -0.00061 0.00000 0.02055 0.02020 3.04574 D61 -1.93232 -0.00202 0.00000 -0.03431 -0.03493 -1.96725 D62 0.16839 -0.00042 0.00000 0.00682 0.00670 0.17509 D63 2.35810 -0.00124 0.00000 -0.00049 -0.00048 2.35761 D64 1.23726 -0.00126 0.00000 -0.04543 -0.04590 1.19136 D65 -2.94521 0.00033 0.00000 -0.00429 -0.00427 -2.94949 D66 -0.75551 -0.00049 0.00000 -0.01161 -0.01145 -0.76696 D67 -0.02093 -0.00013 0.00000 -0.02955 -0.02929 -0.05022 D68 3.07900 0.00040 0.00000 -0.00996 -0.00961 3.06939 D69 1.62738 -0.00163 0.00000 -0.03691 -0.03622 1.59117 D70 0.13366 -0.00010 0.00000 0.03683 0.03690 0.17056 D71 3.13726 0.00212 0.00000 -0.07044 -0.07064 3.06663 D72 -1.45719 -0.00225 0.00000 -0.06378 -0.06319 -1.52038 D73 -2.95091 -0.00072 0.00000 0.00996 0.00993 -2.94098 D74 0.05269 0.00150 0.00000 -0.09731 -0.09761 -0.04492 D75 0.45530 -0.00392 0.00000 -0.01136 -0.01023 0.44507 D76 -1.58848 -0.00598 0.00000 -0.03235 -0.03091 -1.61939 D77 2.55005 -0.00439 0.00000 -0.02050 -0.01901 2.53104 D78 1.86490 0.00255 0.00000 -0.00491 -0.00519 1.85970 D79 -0.17888 0.00049 0.00000 -0.02590 -0.02587 -0.20475 D80 -2.32353 0.00208 0.00000 -0.01405 -0.01398 -2.33751 D81 -1.13460 0.00017 0.00000 0.10539 0.10456 -1.03003 D82 3.10481 -0.00189 0.00000 0.08440 0.08388 -3.09449 D83 0.96016 -0.00030 0.00000 0.09625 0.09578 1.05594 Item Value Threshold Converged? Maximum Force 0.016809 0.000450 NO RMS Force 0.002594 0.000300 NO Maximum Displacement 0.238098 0.001800 NO RMS Displacement 0.048566 0.001200 NO Predicted change in Energy=-3.579739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551658 0.818727 1.248581 2 6 0 1.531069 1.286199 -0.199169 3 6 0 2.322970 -1.352752 0.383206 4 6 0 1.462088 -0.691049 1.375760 5 1 0 2.523485 1.167134 1.696100 6 1 0 0.730163 1.294646 1.845681 7 1 0 1.738564 -1.008873 2.417970 8 1 0 0.401327 -1.045586 1.199746 9 6 0 2.529611 0.600467 -0.988926 10 6 0 2.834808 -0.741137 -0.708784 11 1 0 2.429933 -2.446964 0.488802 12 1 0 1.660532 2.402746 -0.229946 13 1 0 2.940046 1.079771 -1.891171 14 1 0 3.465328 -1.300115 -1.422294 15 6 0 -1.014060 0.895989 0.157144 16 8 0 -1.524509 -0.390944 0.122233 17 6 0 -0.928877 -1.068135 -1.002856 18 6 0 -0.095705 -0.143835 -1.691171 19 6 0 0.059343 1.076251 -0.920809 20 1 0 0.519324 -0.425489 -2.536323 21 1 0 -0.059803 2.036206 -1.480062 22 8 0 -1.480328 1.664677 0.987638 23 8 0 -1.245377 -2.249378 -1.091053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521490 0.000000 3 C 2.461527 2.816083 0.000000 4 C 1.517769 2.528768 1.471099 0.000000 5 H 1.125215 2.142688 2.848460 2.163799 0.000000 6 H 1.121553 2.196118 3.418271 2.167838 1.804061 7 H 2.177735 3.487094 2.144772 1.124123 2.423263 8 H 2.191190 2.944572 2.110403 1.132207 3.105810 9 C 2.451625 1.446039 2.395935 2.898165 2.744178 10 C 2.812637 2.463642 1.352217 2.496436 3.085756 11 H 3.466031 3.900995 1.104487 2.192409 3.811565 12 H 2.169564 1.124449 3.862452 3.491309 2.445624 13 H 3.442935 2.211492 3.386848 3.999125 3.612433 14 H 3.909628 3.453463 2.137190 3.494715 4.086412 15 C 2.789285 2.599405 4.030348 3.183555 3.867315 16 O 3.492101 3.500381 3.974453 3.252869 4.614209 17 C 3.844772 3.498590 3.546362 3.393630 4.919308 18 C 3.504636 2.630107 3.408006 3.483135 4.477991 19 C 2.645671 1.652520 3.567144 3.219515 3.595618 20 H 4.115736 3.068516 3.554799 4.032830 4.946363 21 H 3.394784 2.175793 4.542511 4.231997 4.185292 22 O 3.158585 3.258875 4.892370 3.789181 4.096337 23 O 4.765560 4.583058 3.963644 3.980443 5.800440 6 7 8 9 10 6 H 0.000000 7 H 2.578873 0.000000 8 H 2.449909 1.809315 0.000000 9 C 3.428541 3.850022 3.468338 0.000000 10 C 3.885773 3.324157 3.107573 1.404110 0.000000 11 H 4.327815 2.503555 2.566037 3.388281 2.123200 12 H 2.530158 4.319339 3.939621 2.139990 3.390016 13 H 4.346702 4.937073 4.529460 1.101016 2.173665 14 H 4.989345 4.220682 4.040789 2.162310 1.104132 15 C 2.460162 4.039402 2.619170 3.736096 4.271276 16 O 3.300763 4.037312 2.301832 4.318965 4.451615 17 C 4.055775 4.338295 2.573209 3.839995 3.789292 18 C 3.906483 4.582343 3.068810 2.817698 3.147977 19 C 2.855025 4.279600 3.019255 2.516592 3.324314 20 H 4.712247 5.135357 3.789017 2.736471 2.966648 21 H 3.497789 5.263201 4.109922 3.001271 4.085007 22 O 2.399882 4.422102 3.306228 4.595537 5.223618 23 O 5.008720 4.770325 3.067329 4.731023 4.366787 11 12 13 14 15 11 H 0.000000 12 H 4.962687 0.000000 13 H 4.285130 2.479332 0.000000 14 H 2.457558 4.288374 2.481859 0.000000 15 C 4.811072 3.094123 4.456941 5.232820 0.000000 16 O 4.472047 4.251261 5.113614 5.301946 1.384909 17 C 3.925280 4.398800 4.513442 4.420269 2.282682 18 C 4.054076 3.421202 3.279176 3.753696 2.311034 19 C 4.474343 2.191047 3.039747 4.183221 1.531885 20 H 4.109522 3.823694 2.922656 3.268787 3.369323 21 H 5.493089 2.157938 3.175354 4.853960 2.211594 22 O 5.696014 3.448515 5.307481 6.249582 1.223931 23 O 4.005357 5.552303 5.407512 4.816800 3.391878 16 17 18 19 20 16 O 0.000000 17 C 1.441940 0.000000 18 C 2.321848 1.422069 0.000000 19 C 2.397746 2.362562 1.451244 0.000000 20 H 3.353560 2.204949 1.082530 2.253151 0.000000 21 H 3.256344 3.258826 2.190534 1.117351 2.740624 22 O 2.230797 3.425555 3.516236 2.521706 4.559134 23 O 2.236908 1.226086 2.472893 3.576463 2.920539 21 22 23 21 H 0.000000 22 O 2.871492 0.000000 23 O 4.463536 4.438016 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 -1.176193 -1.353087 0.785107 2 6 0 -1.061908 -1.100554 -0.710921 3 6 0 -1.883857 0.996507 0.979363 4 6 0 -1.091482 -0.075930 1.600775 5 1 0 -2.176102 -1.836883 0.964640 6 1 0 -0.396753 -2.077126 1.140244 7 1 0 -1.434890 -0.265815 2.654182 8 1 0 -0.020607 0.285197 1.669392 9 6 0 -2.004878 -0.095875 -1.149619 10 6 0 -2.324517 0.974427 -0.298848 11 1 0 -1.994851 1.921515 1.572602 12 1 0 -1.191788 -2.072201 -1.261754 13 1 0 -2.356466 -0.091437 -2.192979 14 1 0 -2.905563 1.819606 -0.707707 15 6 0 1.455340 -1.001474 -0.070178 16 8 0 1.970106 0.139187 0.523017 17 6 0 1.451132 1.277876 -0.193395 18 6 0 0.662616 0.802788 -1.277284 19 6 0 0.454453 -0.629326 -1.168541 20 1 0 0.104981 1.462275 -1.929964 21 1 0 0.607659 -1.226455 -2.100442 22 8 0 1.864311 -2.081228 0.335879 23 8 0 1.775601 2.355692 0.292733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1702561 0.8432862 0.6845869 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9628702443 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999257 -0.024042 0.006989 0.029300 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) = -0.251863979966E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 -0.002945477 0.000455045 0.002289228 2 6 0.001899722 -0.001729515 -0.003236206 3 6 -0.016883690 -0.022742170 0.007676479 4 6 0.005152244 0.004922286 0.000758911 5 1 -0.000597822 0.000011796 0.000581054 6 1 -0.000860353 0.000945616 -0.001578734 7 1 0.000085043 0.000393146 -0.000534721 8 1 -0.000339556 0.000408167 0.001154294 9 6 -0.007587850 0.005189860 -0.001401136 10 6 0.011878011 0.012605205 -0.015585274 11 1 0.003850498 -0.001176145 0.003656344 12 1 -0.000209686 -0.000388738 0.000483777 13 1 0.000327619 0.000968833 0.000932898 14 1 0.000899889 0.000381690 0.000604668 15 6 -0.000358255 0.002531602 0.001614159 16 8 0.000459446 -0.000400119 -0.000444128 17 6 -0.010506900 -0.000608738 0.003126854 18 6 0.022051258 0.005246776 0.006816156 19 6 -0.002269679 -0.007316928 -0.001514509 20 1 -0.002607974 0.001859719 -0.004569913 21 1 -0.000341100 -0.001387750 -0.001137261 22 8 0.000198218 0.000105330 -0.000181641 23 8 -0.001293606 -0.000274967 0.000488700 ------------------------------------------------------------------- Cartesian Forces: Max 0.022742170 RMS 0.005899222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021858690 RMS 0.002529882 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 --- -0.01711 -0.00587 0.01003 0.01056 0.01331 Eigenvalues --- 0.01385 0.01563 0.01611 0.02313 0.02387 Eigenvalues --- 0.02659 0.02785 0.03069 0.03247 0.03616 Eigenvalues --- 0.03637 0.04152 0.04233 0.04348 0.04848 Eigenvalues --- 0.05150 0.05438 0.05978 0.06558 0.06968 Eigenvalues --- 0.07228 0.08402 0.08661 0.09220 0.10271 Eigenvalues --- 0.10583 0.11821 0.12336 0.13822 0.13956 Eigenvalues --- 0.15752 0.17195 0.18470 0.20812 0.24023 Eigenvalues --- 0.27689 0.28204 0.31417 0.32633 0.34619 Eigenvalues --- 0.36143 0.37257 0.37516 0.37524 0.38605 Eigenvalues --- 0.39364 0.40108 0.40423 0.41656 0.42034 Eigenvalues --- 0.42716 0.44534 0.45032 0.53030 0.60803 Eigenvalues --- 0.74420 1.34729 1.35909 Eigenvectors required to have negative eigenvalues: R11 D32 D33 D31 D40 1 0.69045 -0.23654 -0.19515 -0.18002 0.16508 D41 R7 D20 A17 D21 1 0.13143 0.12452 -0.12426 -0.11764 -0.11122 RFO step: Lambda0=4.896608259D-04 Lambda=-8.41648626D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.05845553 RMS(Int)= 0.00249211 Iteration 2 RMS(Cart)= 0.00267141 RMS(Int)= 0.00069072 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00069070 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87520 0.00069 0.00000 -0.00230 -0.00257 2.87263 R2 2.86817 0.00156 0.00000 -0.03742 -0.03664 2.83152 R3 2.12635 -0.00028 0.00000 -0.00079 -0.00079 2.12555 R4 2.11943 0.00019 0.00000 0.00122 0.00122 2.12065 R5 2.73262 -0.00422 0.00000 -0.00418 -0.00504 2.72758 R6 2.12490 -0.00042 0.00000 0.00225 0.00225 2.12715 R7 3.12281 -0.00423 0.00000 -0.08321 -0.08408 3.03873 R8 2.77997 0.00371 0.00000 -0.00274 -0.00173 2.77825 R9 2.55532 0.02186 0.00000 0.08044 0.08115 2.63647 R10 2.08718 0.00189 0.00000 -0.00293 -0.00293 2.08425 R11 6.44020 -0.00135 0.00000 0.01439 0.01469 6.45488 R12 2.12428 -0.00059 0.00000 -0.00725 -0.00725 2.11703 R13 2.13956 0.00001 0.00000 0.00681 0.00681 2.14637 R14 2.65338 0.00227 0.00000 0.01434 0.01424 2.66762 R15 2.08062 -0.00022 0.00000 0.00084 0.00084 2.08145 R16 2.08651 -0.00007 0.00000 -0.00414 -0.00414 2.08237 R17 2.61710 -0.00068 0.00000 -0.00298 -0.00317 2.61393 R18 2.89484 0.00092 0.00000 0.00738 0.00735 2.90219 R19 2.31289 -0.00013 0.00000 -0.00098 -0.00098 2.31191 R20 2.72487 -0.00125 0.00000 -0.01072 -0.01078 2.71409 R21 2.68732 0.00940 0.00000 0.03738 0.03755 2.72487 R22 2.31697 0.00056 0.00000 -0.00372 -0.00372 2.31325 R23 2.74245 -0.00578 0.00000 -0.02209 -0.02298 2.71947 R24 2.04569 0.00160 0.00000 0.00658 0.00658 2.05226 R25 2.11149 -0.00059 0.00000 0.00145 0.00145 2.11294 A1 1.96553 0.00033 0.00000 -0.03331 -0.03316 1.93237 A2 1.87025 -0.00004 0.00000 0.00165 0.00199 1.87223 A3 1.94582 -0.00119 0.00000 -0.01012 -0.01030 1.93552 A4 1.90249 -0.00022 0.00000 0.00305 0.00190 1.90440 A5 1.91162 0.00087 0.00000 0.03949 0.04009 1.95171 A6 1.86448 0.00022 0.00000 0.00009 -0.00012 1.86436 A7 1.94404 0.00314 0.00000 0.00973 0.00937 1.95341 A8 1.90665 -0.00025 0.00000 -0.00346 -0.00325 1.90339 A9 1.96985 -0.00132 0.00000 0.00242 0.00289 1.97274 A10 1.95673 -0.00177 0.00000 -0.01165 -0.01107 1.94567 A11 1.89256 -0.00078 0.00000 -0.01345 -0.01388 1.87869 A12 1.78927 0.00067 0.00000 0.01632 0.01586 1.80513 A13 2.16871 -0.00545 0.00000 -0.06670 -0.06754 2.10117 A14 2.02393 0.00217 0.00000 0.01324 0.01364 2.03756 A15 1.40585 -0.00221 0.00000 -0.05074 -0.05043 1.35543 A16 2.08133 0.00349 0.00000 0.06452 0.06184 2.14317 A17 1.17738 -0.00207 0.00000 -0.03294 -0.03414 1.14323 A18 2.06957 0.00369 0.00000 0.14777 0.14536 2.21493 A19 1.93517 0.00300 0.00000 0.05833 0.05785 1.99302 A20 1.93238 -0.00144 0.00000 -0.01817 -0.01708 1.91529 A21 1.93311 -0.00134 0.00000 0.03780 0.03809 1.97120 A22 1.87814 -0.00069 0.00000 -0.03851 -0.03751 1.84063 A23 1.86087 0.00082 0.00000 -0.00584 -0.00559 1.85528 A24 2.08775 0.00247 0.00000 0.01659 0.01555 2.10330 A25 2.09270 -0.00188 0.00000 -0.00985 -0.00948 2.08322 A26 2.09257 -0.00047 0.00000 -0.00426 -0.00378 2.08879 A27 2.10716 -0.00257 0.00000 -0.00296 -0.00240 2.10476 A28 2.10485 0.00132 0.00000 -0.00692 -0.00724 2.09761 A29 2.07022 0.00122 0.00000 0.01052 0.01019 2.08041 A30 1.92824 0.00076 0.00000 0.00179 0.00141 1.92965 A31 2.04914 -0.00010 0.00000 0.00097 0.00115 2.05028 A32 2.30570 -0.00068 0.00000 -0.00287 -0.00269 2.30301 A33 1.87951 -0.00042 0.00000 0.00213 0.00150 1.88101 A34 1.89065 -0.00014 0.00000 0.00336 0.00329 1.89394 A35 1.98445 -0.00121 0.00000 0.00690 0.00692 1.99137 A36 2.40777 0.00135 0.00000 -0.01036 -0.01033 2.39744 A37 1.46121 0.00066 0.00000 0.05577 0.05566 1.51687 A38 1.46993 0.00261 0.00000 0.00817 0.00817 1.47809 A39 1.55050 0.00075 0.00000 -0.09593 -0.09612 1.45438 A40 1.93061 -0.00174 0.00000 -0.00515 -0.00642 1.92419 A41 2.14319 0.00174 0.00000 0.01086 0.01166 2.15485 A42 2.18031 0.00104 0.00000 -0.01679 -0.01750 2.16281 A43 1.90891 -0.00023 0.00000 0.02544 0.02610 1.93501 A44 2.01947 -0.00015 0.00000 -0.01090 -0.01180 2.00767 A45 1.77663 -0.00039 0.00000 -0.00352 -0.00344 1.77320 A46 1.77189 0.00212 0.00000 0.01340 0.01319 1.78508 A47 1.95906 -0.00109 0.00000 -0.01948 -0.01968 1.93938 A48 2.03220 -0.00038 0.00000 -0.00398 -0.00355 2.02866 A49 3.86828 0.00165 0.00000 0.09613 0.09594 3.96422 A50 2.13978 0.00055 0.00000 0.02062 0.02037 2.16015 D1 -0.91311 0.00002 0.00000 -0.00208 -0.00058 -0.91369 D2 -3.08420 0.00029 0.00000 0.00855 0.00943 -3.07477 D3 1.22067 0.00037 0.00000 -0.01064 -0.00964 1.21103 D4 1.17877 -0.00008 0.00000 -0.01704 -0.01623 1.16255 D5 -0.99231 0.00020 0.00000 -0.00641 -0.00622 -0.99853 D6 -2.97063 0.00027 0.00000 -0.02560 -0.02528 -2.99591 D7 -3.07006 -0.00047 0.00000 -0.02143 -0.02076 -3.09082 D8 1.04204 -0.00020 0.00000 -0.01080 -0.01075 1.03129 D9 -0.93628 -0.00012 0.00000 -0.02999 -0.02981 -0.96609 D10 0.74685 -0.00071 0.00000 0.06614 0.06726 0.81411 D11 -1.33652 -0.00085 0.00000 0.08833 0.08865 -1.24786 D12 -1.32629 -0.00072 0.00000 0.08276 0.08371 -1.24259 D13 2.87353 -0.00086 0.00000 0.10494 0.10510 2.97863 D14 2.92267 -0.00136 0.00000 0.05870 0.05933 2.98201 D15 0.83931 -0.00150 0.00000 0.08089 0.08073 0.92003 D16 0.60331 -0.00027 0.00000 -0.03202 -0.03218 0.57113 D17 -2.69115 0.00064 0.00000 -0.01384 -0.01423 -2.70538 D18 2.74592 0.00042 0.00000 -0.03785 -0.03763 2.70830 D19 -0.54855 0.00133 0.00000 -0.01966 -0.01967 -0.56822 D20 -1.57446 -0.00016 0.00000 -0.03216 -0.03231 -1.60676 D21 1.41426 0.00075 0.00000 -0.01397 -0.01435 1.39991 D22 0.32002 0.00192 0.00000 -0.01474 -0.01438 0.30564 D23 -1.66695 -0.00051 0.00000 -0.04246 -0.04180 -1.70874 D24 2.39532 0.00037 0.00000 -0.02785 -0.02750 2.36782 D25 2.48243 0.00446 0.00000 -0.01044 -0.01056 2.47187 D26 0.49547 0.00204 0.00000 -0.03816 -0.03797 0.45749 D27 -1.72546 0.00291 0.00000 -0.02355 -0.02367 -1.74913 D28 -1.72878 0.00243 0.00000 -0.02141 -0.02140 -1.75017 D29 2.56745 0.00001 0.00000 -0.04913 -0.04881 2.51863 D30 0.34652 0.00089 0.00000 -0.03452 -0.03451 0.31201 D31 -0.28760 0.00097 0.00000 -0.07323 -0.07275 -0.36034 D32 -2.42738 0.00043 0.00000 -0.09386 -0.09312 -2.52050 D33 1.82804 0.00056 0.00000 -0.08500 -0.08428 1.74376 D34 3.00101 -0.00103 0.00000 -0.16700 -0.16698 2.83403 D35 0.86123 -0.00158 0.00000 -0.18763 -0.18736 0.67387 D36 -1.16654 -0.00144 0.00000 -0.17877 -0.17851 -1.34505 D37 -1.23528 0.00219 0.00000 -0.02497 -0.02668 -1.26195 D38 2.90813 0.00165 0.00000 -0.04559 -0.04705 2.86108 D39 0.88036 0.00179 0.00000 -0.03674 -0.03821 0.84215 D40 -0.03455 -0.00135 0.00000 0.01567 0.01404 -0.02051 D41 -3.12848 -0.00081 0.00000 -0.00050 -0.00256 -3.13104 D42 2.95551 0.00058 0.00000 0.10784 0.10950 3.06501 D43 -0.13842 0.00111 0.00000 0.09167 0.09290 -0.04553 D44 1.01520 -0.00203 0.00000 -0.03565 -0.03472 0.98048 D45 -2.07873 -0.00149 0.00000 -0.05182 -0.05133 -2.13006 D46 -1.15613 -0.00025 0.00000 -0.04119 -0.04114 -1.19727 D47 0.79063 -0.00254 0.00000 -0.05622 -0.05622 0.73441 D48 2.97717 -0.00184 0.00000 -0.06069 -0.05920 2.91797 D49 2.79897 0.00365 0.00000 -0.01536 -0.01634 2.78262 D50 -1.53746 0.00136 0.00000 -0.03039 -0.03143 -1.56888 D51 0.64908 0.00206 0.00000 -0.03486 -0.03441 0.61468 D52 0.84229 0.00130 0.00000 -0.04296 -0.04434 0.79795 D53 2.78905 -0.00098 0.00000 -0.05799 -0.05943 2.72963 D54 -1.30759 -0.00029 0.00000 -0.06246 -0.06240 -1.37000 D55 -0.13454 0.00133 0.00000 0.03810 0.03726 -0.09728 D56 2.96032 0.00081 0.00000 0.05349 0.05324 3.01356 D57 -3.12327 0.00055 0.00000 0.02041 0.01975 -3.10352 D58 -0.02841 0.00003 0.00000 0.03580 0.03573 0.00732 D59 -0.08163 0.00022 0.00000 0.02170 0.02154 -0.06010 D60 3.04574 -0.00078 0.00000 0.01516 0.01480 3.06053 D61 -1.96725 -0.00209 0.00000 -0.05881 -0.05909 -2.02634 D62 0.17509 -0.00121 0.00000 -0.05217 -0.05261 0.12248 D63 2.35761 -0.00088 0.00000 -0.05879 -0.05905 2.29856 D64 1.19136 -0.00091 0.00000 -0.05104 -0.05110 1.14026 D65 -2.94949 -0.00003 0.00000 -0.04440 -0.04462 -2.99411 D66 -0.76696 0.00030 0.00000 -0.05103 -0.05106 -0.81802 D67 -0.05022 0.00166 0.00000 0.02226 0.02208 -0.02814 D68 3.06939 0.00156 0.00000 0.01842 0.01800 3.08739 D69 1.59117 0.00062 0.00000 -0.02739 -0.02791 1.56325 D70 0.17056 -0.00276 0.00000 -0.05924 -0.05911 0.11146 D71 3.06663 0.00165 0.00000 -0.10788 -0.10860 2.95802 D72 -1.52038 0.00082 0.00000 -0.02258 -0.02284 -1.54322 D73 -2.94098 -0.00255 0.00000 -0.05443 -0.05403 -2.99501 D74 -0.04492 0.00186 0.00000 -0.10307 -0.10353 -0.14845 D75 0.44507 0.00172 0.00000 0.03749 0.03774 0.48280 D76 -1.61939 0.00068 0.00000 0.00317 0.00322 -1.61617 D77 2.53104 0.00074 0.00000 0.02007 0.02031 2.55135 D78 1.85970 0.00375 0.00000 0.10183 0.10177 1.96148 D79 -0.20475 0.00272 0.00000 0.06751 0.06725 -0.13750 D80 -2.33751 0.00277 0.00000 0.08441 0.08434 -2.25316 D81 -1.03003 -0.00088 0.00000 0.14696 0.14657 -0.88347 D82 -3.09449 -0.00191 0.00000 0.11264 0.11205 -2.98244 D83 1.05594 -0.00186 0.00000 0.12953 0.12913 1.18508 Item Value Threshold Converged? Maximum Force 0.021859 0.000450 NO RMS Force 0.002530 0.000300 NO Maximum Displacement 0.265393 0.001800 NO RMS Displacement 0.058624 0.001200 NO Predicted change in Energy=-5.111199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564296 0.824717 1.246940 2 6 0 1.513546 1.276168 -0.203718 3 6 0 2.344185 -1.388583 0.407237 4 6 0 1.467294 -0.667534 1.341364 5 1 0 2.554102 1.156687 1.665559 6 1 0 0.768417 1.333690 1.852624 7 1 0 1.636489 -0.956427 2.410452 8 1 0 0.412197 -1.000375 1.084354 9 6 0 2.484647 0.584800 -1.017532 10 6 0 2.838072 -0.751632 -0.731548 11 1 0 2.539014 -2.451233 0.629242 12 1 0 1.658918 2.391550 -0.246814 13 1 0 2.854140 1.061342 -1.939265 14 1 0 3.487015 -1.298289 -1.434624 15 6 0 -1.011707 0.864294 0.192760 16 8 0 -1.565091 -0.399855 0.097803 17 6 0 -0.974917 -1.052672 -1.037230 18 6 0 -0.060442 -0.134317 -1.669327 19 6 0 0.070199 1.061381 -0.879266 20 1 0 0.638700 -0.425892 -2.447532 21 1 0 -0.070832 2.029421 -1.420747 22 8 0 -1.455289 1.611327 1.054102 23 8 0 -1.341362 -2.210012 -1.194536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520129 0.000000 3 C 2.492394 2.857294 0.000000 4 C 1.498378 2.483424 1.470185 0.000000 5 H 1.124795 2.142716 2.847076 2.148030 0.000000 6 H 1.122199 2.187938 3.461642 2.180530 1.804161 7 H 2.128720 3.439984 2.168055 1.120284 2.421183 8 H 2.164423 2.838089 2.083692 1.135811 3.094911 9 C 2.456102 1.443371 2.438019 2.857925 2.744241 10 C 2.832277 2.478900 1.395157 2.486578 3.077083 11 H 3.473252 3.954609 1.102937 2.199383 3.753834 12 H 2.166845 1.125640 3.897022 3.452103 2.446102 13 H 3.445518 2.203512 3.430490 3.959151 3.618546 14 H 3.923619 3.469516 2.169486 3.490449 4.063049 15 C 2.783640 2.589158 4.047650 3.132289 3.869060 16 O 3.551500 3.518234 4.044227 3.288382 4.674231 17 C 3.897386 3.508659 3.635349 3.430806 4.963901 18 C 3.473346 2.571948 3.415777 3.417975 4.429898 19 C 2.609422 1.608026 3.581679 3.142008 3.557386 20 H 4.008724 2.949079 3.461959 3.885960 4.805293 21 H 3.352836 2.135135 4.566902 4.155557 4.144543 22 O 3.126313 3.241669 4.884045 3.717151 4.081151 23 O 4.859345 4.613640 4.101668 4.086389 5.889775 6 7 8 9 10 6 H 0.000000 7 H 2.511844 0.000000 8 H 2.482940 1.805370 0.000000 9 C 3.426964 3.853029 3.350485 0.000000 10 C 3.912798 3.370150 3.040435 1.411646 0.000000 11 H 4.354001 2.494335 2.614473 3.454319 2.197688 12 H 2.513902 4.274403 3.851165 2.130770 3.391896 13 H 4.336224 4.947131 4.399550 1.101458 2.178466 14 H 5.012394 4.280880 3.986040 2.173645 1.101943 15 C 2.478774 3.904629 2.509867 3.710447 4.276255 16 O 3.395561 3.988513 2.289885 4.314382 4.494376 17 C 4.133424 4.326108 2.535337 3.827569 3.837050 18 C 3.904637 4.494445 2.925098 2.723865 3.108358 19 C 2.832823 4.164980 2.867682 2.464915 3.312092 20 H 4.648043 4.987691 3.585464 2.544389 2.808548 21 H 3.450122 5.148624 3.960873 2.963104 4.083010 22 O 2.378988 4.241714 3.210826 4.568207 5.215848 23 O 5.127785 4.840972 3.119540 4.741376 4.450719 11 12 13 14 15 11 H 0.000000 12 H 4.999459 0.000000 13 H 4.362880 2.462194 0.000000 14 H 2.547063 4.285760 2.494605 0.000000 15 C 4.877588 3.107727 4.419178 5.250109 0.000000 16 O 4.618903 4.278426 5.080782 5.355305 1.383230 17 C 4.132894 4.407324 4.465916 4.486323 2.277935 18 C 4.172372 3.370422 3.161844 3.740905 2.317218 19 C 4.550726 2.166419 2.978914 4.189403 1.535774 20 H 4.144845 3.717792 2.716317 3.146420 3.370396 21 H 5.575843 2.121624 3.124340 4.871563 2.201402 22 O 5.713087 3.464017 5.275785 6.251879 1.223411 23 O 4.294377 5.574426 5.372022 4.919564 3.388897 16 17 18 19 20 16 O 0.000000 17 C 1.436236 0.000000 18 C 2.336071 1.441938 0.000000 19 C 2.400843 2.363565 1.439082 0.000000 20 H 3.366913 2.232838 1.086010 2.234868 0.000000 21 H 3.231128 3.234773 2.177996 1.118121 2.754322 22 O 2.229668 3.420719 3.522774 2.523384 4.560317 23 O 2.235367 1.224118 2.484893 3.576858 2.945120 21 22 23 21 H 0.000000 22 O 2.866427 0.000000 23 O 4.431503 4.435312 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 -1.230027 -1.375012 0.708858 2 6 0 -1.078501 -1.032640 -0.764442 3 6 0 -1.892548 1.000271 1.070968 4 6 0 -1.106541 -0.144224 1.554464 5 1 0 -2.256332 -1.814471 0.845740 6 1 0 -0.494751 -2.166090 1.013646 7 1 0 -1.350582 -0.426522 2.610773 8 1 0 -0.027527 0.210402 1.560434 9 6 0 -1.968318 0.030968 -1.164798 10 6 0 -2.312058 1.057148 -0.258407 11 1 0 -2.079539 1.813904 1.791736 12 1 0 -1.245542 -1.962222 -1.376846 13 1 0 -2.276818 0.108801 -2.219302 14 1 0 -2.892542 1.921315 -0.619699 15 6 0 1.417651 -1.026750 -0.076743 16 8 0 2.005375 0.076790 0.514952 17 6 0 1.519015 1.247395 -0.160261 18 6 0 0.634994 0.830418 -1.220366 19 6 0 0.416919 -0.590633 -1.156994 20 1 0 0.004416 1.516008 -1.778717 21 1 0 0.576940 -1.158072 -2.107046 22 8 0 1.776725 -2.131391 0.307403 23 8 0 1.922745 2.301513 0.313346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1780385 0.8378029 0.6786049 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1234490001 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 -0.019475 -0.000246 0.014540 Ang= -2.79 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) = -0.236281055952E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-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 0.004323341 0.010765497 -0.005574485 2 6 0.004300400 0.005233838 0.000163321 3 6 0.005642978 0.015322785 -0.023956707 4 6 -0.005639986 -0.010590710 0.008380910 5 1 -0.000064740 0.001006174 0.001507940 6 1 -0.001034083 -0.001846041 -0.000650499 7 1 0.002536234 -0.005094412 0.001250855 8 1 -0.001105983 -0.000713780 0.002881475 9 6 0.006059615 -0.013419988 0.000578330 10 6 -0.007870635 -0.001675234 0.018422800 11 1 0.001981748 0.001425296 -0.002831985 12 1 0.001002516 0.000682351 0.001164872 13 1 0.001076676 0.000309786 0.001071185 14 1 -0.000076906 0.000480497 0.001052085 15 6 -0.000640926 0.004314755 -0.001702997 16 8 -0.000222081 -0.000496869 -0.000573060 17 6 0.003351470 0.010357066 -0.008530055 18 6 0.005900392 -0.018267094 0.008811056 19 6 -0.008039026 0.003853606 0.004385374 20 1 -0.006364944 0.000430701 -0.004154748 21 1 -0.002789231 0.000216781 -0.003042677 22 8 -0.000390905 0.000615427 0.001027561 23 8 -0.001935924 -0.002910432 0.000319449 ------------------------------------------------------------------- Cartesian Forces: Max 0.023956707 RMS 0.006379298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021700470 RMS 0.003036377 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01688 -0.00468 0.01008 0.01068 0.01332 Eigenvalues --- 0.01394 0.01561 0.01589 0.02314 0.02414 Eigenvalues --- 0.02662 0.02792 0.03097 0.03232 0.03594 Eigenvalues --- 0.03632 0.04165 0.04324 0.04512 0.04850 Eigenvalues --- 0.05151 0.05518 0.06105 0.06635 0.06893 Eigenvalues --- 0.07618 0.08411 0.08837 0.09198 0.10313 Eigenvalues --- 0.10632 0.11701 0.12657 0.13704 0.13876 Eigenvalues --- 0.15908 0.17140 0.18436 0.20878 0.24211 Eigenvalues --- 0.27536 0.28182 0.31423 0.32649 0.34705 Eigenvalues --- 0.36231 0.37361 0.37517 0.37666 0.38695 Eigenvalues --- 0.39361 0.40078 0.40426 0.41648 0.42028 Eigenvalues --- 0.42922 0.44528 0.46337 0.53069 0.60801 Eigenvalues --- 0.74316 1.34730 1.35922 Eigenvectors required to have negative eigenvalues: R11 D32 D33 D31 D40 1 -0.69796 0.22242 0.18105 0.16492 -0.15914 R7 D41 D80 D20 A17 1 -0.14567 -0.12540 0.12027 0.11979 0.11481 RFO step: Lambda0=3.735194228D-04 Lambda=-7.76297740D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.864 Iteration 1 RMS(Cart)= 0.06282490 RMS(Int)= 0.00244459 Iteration 2 RMS(Cart)= 0.00278755 RMS(Int)= 0.00084352 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00084350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87263 0.00079 0.00000 0.01631 0.01598 2.88861 R2 2.83152 0.01003 0.00000 0.08526 0.08570 2.91723 R3 2.12555 0.00080 0.00000 -0.00147 -0.00147 2.12408 R4 2.12065 -0.00045 0.00000 -0.00480 -0.00480 2.11585 R5 2.72758 0.00467 0.00000 0.01065 0.00964 2.73721 R6 2.12715 0.00076 0.00000 -0.00234 -0.00234 2.12481 R7 3.03873 0.00991 0.00000 0.07504 0.07518 3.11391 R8 2.77825 0.00232 0.00000 0.03099 0.03152 2.80976 R9 2.63647 -0.02170 0.00000 -0.06088 -0.06076 2.57570 R10 2.08425 -0.00159 0.00000 -0.00209 -0.00209 2.08216 R11 6.45488 0.00065 0.00000 0.05658 0.05670 6.51158 R12 2.11703 0.00289 0.00000 0.00357 0.00357 2.12060 R13 2.14637 0.00058 0.00000 -0.00551 -0.00551 2.14086 R14 2.66762 -0.00769 0.00000 -0.01996 -0.02085 2.64677 R15 2.08145 -0.00040 0.00000 -0.00082 -0.00082 2.08064 R16 2.08237 -0.00095 0.00000 0.00174 0.00174 2.08411 R17 2.61393 0.00187 0.00000 0.01198 0.01255 2.62648 R18 2.90219 -0.00227 0.00000 -0.01772 -0.01785 2.88434 R19 2.31191 0.00124 0.00000 0.00071 0.00071 2.31262 R20 2.71409 0.00260 0.00000 0.01093 0.01140 2.72550 R21 2.72487 -0.00891 0.00000 -0.03410 -0.03436 2.69051 R22 2.31325 0.00329 0.00000 0.00229 0.00229 2.31554 R23 2.71947 0.00624 0.00000 0.01827 0.01832 2.73779 R24 2.05226 -0.00124 0.00000 0.00161 0.00161 2.05387 R25 2.11294 0.00201 0.00000 0.00606 0.00606 2.11901 A1 1.93237 -0.00062 0.00000 0.01609 0.01467 1.94703 A2 1.87223 -0.00020 0.00000 -0.00139 -0.00186 1.87038 A3 1.93552 0.00135 0.00000 0.01309 0.01435 1.94987 A4 1.90440 0.00031 0.00000 0.00162 0.00281 1.90720 A5 1.95171 -0.00075 0.00000 -0.04339 -0.04375 1.90796 A6 1.86436 -0.00006 0.00000 0.01545 0.01512 1.87948 A7 1.95341 -0.00388 0.00000 -0.01840 -0.01944 1.93397 A8 1.90339 -0.00042 0.00000 -0.00210 -0.00158 1.90181 A9 1.97274 0.00165 0.00000 -0.02366 -0.02333 1.94941 A10 1.94567 0.00183 0.00000 -0.00465 -0.00534 1.94033 A11 1.87869 0.00135 0.00000 0.03197 0.03214 1.91083 A12 1.80513 -0.00011 0.00000 0.01965 0.01989 1.82502 A13 2.10117 0.00567 0.00000 0.05828 0.05792 2.15909 A14 2.03756 -0.00339 0.00000 -0.02646 -0.02671 2.01086 A15 1.35543 0.00413 0.00000 -0.00397 -0.00493 1.35049 A16 2.14317 -0.00217 0.00000 -0.02773 -0.03033 2.11285 A17 1.14323 0.00225 0.00000 0.02375 0.02402 1.16726 A18 2.21493 -0.00182 0.00000 0.09076 0.09296 2.30790 A19 1.99302 -0.00612 0.00000 -0.10270 -0.10222 1.89080 A20 1.91529 0.00123 0.00000 -0.02785 -0.02907 1.88622 A21 1.97120 -0.00211 0.00000 -0.01238 -0.01216 1.95903 A22 1.84063 0.00198 0.00000 0.02893 0.02438 1.86501 A23 1.85528 -0.00084 0.00000 -0.00360 -0.00157 1.85371 A24 2.10330 0.00050 0.00000 0.00063 -0.00093 2.10238 A25 2.08322 -0.00005 0.00000 -0.00510 -0.00448 2.07874 A26 2.08879 -0.00043 0.00000 0.00796 0.00851 2.09730 A27 2.10476 0.00393 0.00000 0.00728 0.00703 2.11179 A28 2.09761 -0.00219 0.00000 -0.00124 -0.00117 2.09644 A29 2.08041 -0.00172 0.00000 -0.00567 -0.00559 2.07482 A30 1.92965 -0.00325 0.00000 -0.01818 -0.01904 1.91061 A31 2.05028 0.00148 0.00000 0.00393 0.00437 2.05466 A32 2.30301 0.00176 0.00000 0.01425 0.01467 2.31768 A33 1.88101 0.00222 0.00000 0.00917 0.00877 1.88978 A34 1.89394 -0.00040 0.00000 0.00528 0.00421 1.89815 A35 1.99137 -0.00114 0.00000 -0.01039 -0.00986 1.98151 A36 2.39744 0.00155 0.00000 0.00520 0.00573 2.40317 A37 1.51687 0.00465 0.00000 0.05047 0.05141 1.56828 A38 1.47809 0.00018 0.00000 -0.00428 -0.00563 1.47247 A39 1.45438 -0.00049 0.00000 -0.04125 -0.04106 1.41331 A40 1.92419 0.00066 0.00000 -0.00371 -0.00504 1.91915 A41 2.15485 0.00071 0.00000 0.01079 0.01206 2.16691 A42 2.16281 -0.00011 0.00000 -0.00735 -0.00737 2.15544 A43 1.93501 0.00162 0.00000 0.00131 0.00163 1.93664 A44 2.00767 -0.00205 0.00000 -0.03905 -0.03908 1.96859 A45 1.77320 0.00229 0.00000 0.06750 0.06761 1.84081 A46 1.78508 0.00095 0.00000 0.02161 0.02050 1.80558 A47 1.93938 -0.00147 0.00000 -0.02667 -0.02665 1.91273 A48 2.02866 -0.00138 0.00000 -0.02842 -0.02749 2.00116 A49 3.96422 -0.00823 0.00000 -0.11507 -0.11438 3.84984 A50 2.16015 0.00160 0.00000 0.06823 0.06916 2.22932 D1 -0.91369 0.00023 0.00000 -0.04130 -0.04260 -0.95629 D2 -3.07477 0.00086 0.00000 -0.02125 -0.02176 -3.09653 D3 1.21103 0.00031 0.00000 -0.03052 -0.03182 1.17921 D4 1.16255 0.00013 0.00000 -0.03109 -0.03194 1.13061 D5 -0.99853 0.00076 0.00000 -0.01104 -0.01110 -1.00963 D6 -2.99591 0.00021 0.00000 -0.02032 -0.02117 -3.01708 D7 -3.09082 0.00067 0.00000 -0.00639 -0.00699 -3.09781 D8 1.03129 0.00129 0.00000 0.01366 0.01385 1.04514 D9 -0.96609 0.00075 0.00000 0.00438 0.00378 -0.96231 D10 0.81411 -0.00198 0.00000 0.05914 0.05906 0.87317 D11 -1.24786 -0.00141 0.00000 0.10831 0.10631 -1.14155 D12 -1.24259 -0.00156 0.00000 0.05033 0.05079 -1.19180 D13 2.97863 -0.00098 0.00000 0.09950 0.09804 3.07666 D14 2.98201 -0.00123 0.00000 0.05644 0.05649 3.03849 D15 0.92003 -0.00065 0.00000 0.10561 0.10374 1.02377 D16 0.57113 0.00146 0.00000 -0.04045 -0.04040 0.53074 D17 -2.70538 0.00168 0.00000 -0.01006 -0.01003 -2.71541 D18 2.70830 -0.00056 0.00000 -0.05984 -0.05985 2.64844 D19 -0.56822 -0.00034 0.00000 -0.02945 -0.02948 -0.59771 D20 -1.60676 0.00100 0.00000 -0.02093 -0.02032 -1.62708 D21 1.39991 0.00122 0.00000 0.00946 0.01005 1.40996 D22 0.30564 0.00068 0.00000 -0.04211 -0.04204 0.26360 D23 -1.70874 -0.00034 0.00000 -0.04549 -0.04426 -1.75301 D24 2.36782 0.00094 0.00000 -0.03577 -0.03437 2.33345 D25 2.47187 -0.00218 0.00000 -0.05821 -0.05957 2.41230 D26 0.45749 -0.00321 0.00000 -0.06159 -0.06180 0.39570 D27 -1.74913 -0.00193 0.00000 -0.05187 -0.05190 -1.80103 D28 -1.75017 0.00044 0.00000 -0.03984 -0.04039 -1.79056 D29 2.51863 -0.00059 0.00000 -0.04321 -0.04262 2.47602 D30 0.31201 0.00070 0.00000 -0.03350 -0.03272 0.27929 D31 -0.36034 0.00282 0.00000 -0.04136 -0.04171 -0.40205 D32 -2.52050 0.00122 0.00000 -0.10959 -0.11087 -2.63137 D33 1.74376 0.00212 0.00000 -0.11639 -0.11730 1.62646 D34 2.83403 0.00057 0.00000 -0.12488 -0.12428 2.70975 D35 0.67387 -0.00103 0.00000 -0.19311 -0.19344 0.48044 D36 -1.34505 -0.00013 0.00000 -0.19991 -0.19987 -1.54492 D37 -1.26195 0.00013 0.00000 -0.02711 -0.02533 -1.28729 D38 2.86108 -0.00146 0.00000 -0.09535 -0.09449 2.76658 D39 0.84215 -0.00057 0.00000 -0.10214 -0.10093 0.74122 D40 -0.02051 -0.00148 0.00000 -0.00373 -0.00330 -0.02380 D41 -3.13104 -0.00202 0.00000 -0.01747 -0.01643 3.13571 D42 3.06501 0.00089 0.00000 0.08527 0.08424 -3.13393 D43 -0.04553 0.00035 0.00000 0.07153 0.07110 0.02558 D44 0.98048 0.00165 0.00000 -0.03957 -0.04055 0.93993 D45 -2.13006 0.00110 0.00000 -0.05330 -0.05369 -2.18374 D46 -1.19727 0.00353 0.00000 0.04259 0.04315 -1.15411 D47 0.73441 0.00362 0.00000 0.03320 0.03266 0.76707 D48 2.91797 0.00356 0.00000 0.03463 0.03518 2.95315 D49 2.78262 0.00105 0.00000 -0.01997 -0.01950 2.76312 D50 -1.56888 0.00114 0.00000 -0.02936 -0.03000 -1.59889 D51 0.61468 0.00109 0.00000 -0.02793 -0.02748 0.58720 D52 0.79795 0.00210 0.00000 0.01552 0.01535 0.81330 D53 2.72963 0.00218 0.00000 0.00613 0.00485 2.73448 D54 -1.37000 0.00213 0.00000 0.00756 0.00738 -1.36262 D55 -0.09728 -0.00011 0.00000 0.05688 0.05773 -0.03955 D56 3.01356 0.00042 0.00000 0.07056 0.07078 3.08434 D57 -3.10352 -0.00036 0.00000 0.02741 0.02805 -3.07548 D58 0.00732 0.00017 0.00000 0.04108 0.04110 0.04841 D59 -0.06010 -0.00029 0.00000 0.02314 0.02339 -0.03671 D60 3.06053 -0.00088 0.00000 0.02327 0.02388 3.08441 D61 -2.02634 0.00023 0.00000 -0.03848 -0.03764 -2.06399 D62 0.12248 -0.00081 0.00000 -0.07118 -0.07095 0.05152 D63 2.29856 -0.00265 0.00000 -0.10598 -0.10525 2.19331 D64 1.14026 0.00096 0.00000 -0.03837 -0.03796 1.10230 D65 -2.99411 -0.00008 0.00000 -0.07107 -0.07127 -3.06537 D66 -0.81802 -0.00192 0.00000 -0.10586 -0.10557 -0.92359 D67 -0.02814 0.00093 0.00000 0.03496 0.03495 0.00680 D68 3.08739 0.00130 0.00000 0.03765 0.03787 3.12526 D69 1.56325 0.00039 0.00000 -0.07006 -0.07049 1.49277 D70 0.11146 -0.00150 0.00000 -0.08492 -0.08393 0.02753 D71 2.95802 0.00284 0.00000 -0.08751 -0.08687 2.87115 D72 -1.54322 -0.00004 0.00000 -0.07333 -0.07410 -1.61732 D73 -2.99501 -0.00193 0.00000 -0.08819 -0.08755 -3.08255 D74 -0.14845 0.00241 0.00000 -0.09078 -0.09049 -0.23893 D75 0.48280 -0.00251 0.00000 0.03257 0.03183 0.51463 D76 -1.61617 -0.00405 0.00000 0.03702 0.03700 -1.57917 D77 2.55135 -0.00213 0.00000 0.07063 0.07074 2.62209 D78 1.96148 0.00247 0.00000 0.08559 0.08542 2.04690 D79 -0.13750 0.00093 0.00000 0.09005 0.09059 -0.04690 D80 -2.25316 0.00285 0.00000 0.12366 0.12433 -2.12883 D81 -0.88347 -0.00206 0.00000 0.08451 0.08440 -0.79907 D82 -2.98244 -0.00360 0.00000 0.08896 0.08957 -2.89288 D83 1.18508 -0.00169 0.00000 0.12258 0.12331 1.30839 Item Value Threshold Converged? Maximum Force 0.021700 0.000450 NO RMS Force 0.003036 0.000300 NO Maximum Displacement 0.268051 0.001800 NO RMS Displacement 0.063262 0.001200 NO Predicted change in Energy=-5.457512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.596779 0.847232 1.224583 2 6 0 1.529229 1.283433 -0.238885 3 6 0 2.366058 -1.345796 0.426591 4 6 0 1.428467 -0.680442 1.369454 5 1 0 2.607459 1.147742 1.613980 6 1 0 0.824296 1.365707 1.847551 7 1 0 1.534174 -1.067340 2.417502 8 1 0 0.380137 -0.951660 1.036447 9 6 0 2.496464 0.558548 -1.037048 10 6 0 2.867980 -0.746533 -0.689984 11 1 0 2.663141 -2.369797 0.704439 12 1 0 1.703574 2.392661 -0.298012 13 1 0 2.861102 1.006909 -1.974207 14 1 0 3.564888 -1.294270 -1.346195 15 6 0 -1.005632 0.843007 0.235379 16 8 0 -1.577812 -0.415070 0.088425 17 6 0 -1.021001 -1.030189 -1.091292 18 6 0 -0.081183 -0.133863 -1.674747 19 6 0 0.022688 1.066493 -0.870190 20 1 0 0.655730 -0.422247 -2.419773 21 1 0 -0.212679 2.017330 -1.415984 22 8 0 -1.403366 1.545398 1.155221 23 8 0 -1.448906 -2.158698 -1.302958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528585 0.000000 3 C 2.457225 2.838307 0.000000 4 C 1.543730 2.540415 1.486863 0.000000 5 H 1.124016 2.148046 2.772345 2.189080 0.000000 6 H 1.119658 2.203840 3.427595 2.186396 1.811556 7 H 2.256670 3.547189 2.175614 1.122172 2.589243 8 H 2.179822 2.818249 2.114510 1.132894 3.114803 9 C 2.451071 1.448471 2.405362 2.909804 2.717980 10 C 2.796714 2.473158 1.363004 2.513533 2.994060 11 H 3.428841 3.939760 1.101833 2.195583 3.633654 12 H 2.172108 1.124401 3.865229 3.507148 2.454087 13 H 3.443294 2.204926 3.397664 4.009946 3.599896 14 H 3.881802 3.466208 2.140705 3.509391 3.955089 15 C 2.784077 2.616185 4.024390 3.087371 3.879154 16 O 3.600318 3.556086 4.066291 3.278593 4.720826 17 C 3.967463 3.547269 3.725016 3.489626 5.022709 18 C 3.490591 2.581445 3.445779 3.441649 4.437008 19 C 2.629433 1.647810 3.604465 3.169227 3.585910 20 H 3.972214 2.903208 3.446731 3.875826 4.748187 21 H 3.408205 2.226749 4.621210 4.210700 4.229663 22 O 3.081090 3.257648 4.806086 3.608260 4.056514 23 O 4.969937 4.674378 4.266861 4.195986 5.991258 6 7 8 9 10 6 H 0.000000 7 H 2.597786 0.000000 8 H 2.495067 1.803468 0.000000 9 C 3.430534 3.937439 3.325500 0.000000 10 C 3.882948 3.396825 3.035128 1.400612 0.000000 11 H 4.317644 2.430133 2.708035 3.411123 2.149734 12 H 2.535981 4.401627 3.836242 2.130451 3.371057 13 H 4.345475 5.034914 4.365229 1.101025 2.173439 14 H 4.978588 4.282606 3.992118 2.161027 1.102865 15 C 2.494184 3.855088 2.404765 3.736933 4.288101 16 O 3.469267 3.941385 2.240589 4.337551 4.525578 17 C 4.216899 4.340730 2.548848 3.859998 3.919908 18 C 3.933852 4.497473 2.869178 2.744150 3.169020 19 C 2.849249 4.200804 2.799281 2.530893 3.378643 20 H 4.629821 4.958532 3.507376 2.502437 2.826904 21 H 3.485769 5.221332 3.896249 3.100177 4.201961 22 O 2.339676 4.129031 3.070878 4.581331 5.186726 23 O 5.245435 4.891999 3.205488 4.797924 4.583171 11 12 13 14 15 11 H 0.000000 12 H 4.960512 0.000000 13 H 4.314681 2.463699 0.000000 14 H 2.484955 4.261061 2.486994 0.000000 15 C 4.899186 3.166344 4.456542 5.287626 0.000000 16 O 4.710214 4.335917 5.097101 5.410961 1.389871 17 C 4.311856 4.446179 4.472139 4.600553 2.295464 18 C 4.265119 3.385865 3.169871 3.840355 2.336121 19 C 4.610807 2.216188 3.046145 4.283336 1.526326 20 H 4.193251 3.677438 2.665461 3.221211 3.377991 21 H 5.658040 2.250058 3.283397 5.024100 2.175962 22 O 5.662900 3.533102 5.316858 6.245346 1.223787 23 O 4.580736 5.626981 5.389602 5.087950 3.401941 16 17 18 19 20 16 O 0.000000 17 C 1.442271 0.000000 18 C 2.329754 1.423754 0.000000 19 C 2.382346 2.352498 1.448777 0.000000 20 H 3.358544 2.223933 1.086862 2.240155 0.000000 21 H 3.169133 3.169572 2.170687 1.121330 2.777276 22 O 2.238732 3.438994 3.546379 2.522948 4.570786 23 O 2.234458 1.225331 2.471608 3.571376 2.948225 21 22 23 21 H 0.000000 22 O 2.872551 0.000000 23 O 4.356632 4.445789 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 -1.327613 -1.369974 0.578670 2 6 0 -1.134699 -0.918168 -0.868820 3 6 0 -1.889408 0.959882 1.120986 4 6 0 -1.091270 -0.211169 1.570847 5 1 0 -2.387832 -1.730594 0.675110 6 1 0 -0.652642 -2.224388 0.839489 7 1 0 -1.282269 -0.467493 2.646527 8 1 0 -0.001039 0.089955 1.506265 9 6 0 -1.973819 0.224078 -1.167515 10 6 0 -2.306584 1.142416 -0.163704 11 1 0 -2.156614 1.677919 1.912857 12 1 0 -1.362803 -1.779923 -1.554112 13 1 0 -2.264709 0.416378 -2.211862 14 1 0 -2.901480 2.031689 -0.431290 15 6 0 1.358661 -1.082196 -0.093789 16 8 0 2.011185 -0.023839 0.527366 17 6 0 1.612730 1.198945 -0.125458 18 6 0 0.689718 0.884309 -1.162825 19 6 0 0.438189 -0.542293 -1.185076 20 1 0 0.049919 1.613913 -1.652318 21 1 0 0.675548 -1.044042 -2.159391 22 8 0 1.620919 -2.215180 0.287292 23 8 0 2.121457 2.201720 0.361445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1811148 0.8190954 0.6692297 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.8888982760 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999371 -0.026676 0.001842 0.023288 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) = -0.209713250466E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9996 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 -0.002993518 -0.014181205 0.004949439 2 6 -0.005772014 -0.003025342 0.002410567 3 6 -0.007575959 -0.006910097 0.017692199 4 6 0.008286346 0.014081220 -0.018170462 5 1 -0.001551936 -0.000644998 0.001475019 6 1 -0.000480220 0.000761951 -0.001389884 7 1 0.003453835 0.006513514 -0.002546524 8 1 0.000593201 -0.002120034 0.003666123 9 6 -0.006526801 0.006016430 -0.002344144 10 6 0.003838104 0.003850348 -0.005403297 11 1 -0.000368173 -0.002860285 -0.002595814 12 1 -0.002446248 -0.000443686 -0.000546888 13 1 0.001370283 0.000699885 0.000542904 14 1 0.000407537 -0.000148693 -0.000349110 15 6 -0.004716741 -0.005789372 -0.004195260 16 8 -0.001132222 0.003928002 0.000564942 17 6 -0.005605055 -0.000157973 0.001579187 18 6 0.012539777 -0.000772351 0.008649749 19 6 0.011759174 0.002748045 -0.000162856 20 1 -0.007086114 0.001058822 -0.004855972 21 1 0.006096177 0.000146006 0.001036670 22 8 -0.000516302 -0.000948361 -0.000719916 23 8 -0.001573133 -0.001801826 0.000713329 ------------------------------------------------------------------- Cartesian Forces: Max 0.018170462 RMS 0.005616318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014953047 RMS 0.002817293 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 --- -0.01628 -0.00299 0.01007 0.01065 0.01333 Eigenvalues --- 0.01404 0.01566 0.01639 0.02320 0.02423 Eigenvalues --- 0.02641 0.02823 0.03194 0.03280 0.03605 Eigenvalues --- 0.03629 0.04192 0.04326 0.04602 0.04861 Eigenvalues --- 0.05168 0.05552 0.06368 0.06771 0.06905 Eigenvalues --- 0.08213 0.08427 0.08948 0.09609 0.10372 Eigenvalues --- 0.10724 0.11930 0.12799 0.13860 0.13876 Eigenvalues --- 0.16326 0.17226 0.18433 0.20887 0.25085 Eigenvalues --- 0.27412 0.28120 0.31384 0.32631 0.34674 Eigenvalues --- 0.36232 0.37373 0.37542 0.37745 0.38833 Eigenvalues --- 0.39375 0.40073 0.40426 0.41652 0.42013 Eigenvalues --- 0.43176 0.44611 0.46844 0.53050 0.60752 Eigenvalues --- 0.74159 1.34748 1.35917 Eigenvectors required to have negative eigenvalues: R11 D32 D40 D33 D31 1 -0.69614 0.20607 -0.16666 0.16292 0.15789 D80 R7 D41 D78 D20 1 0.14314 -0.13574 -0.13443 0.12970 0.11758 RFO step: Lambda0=3.837648763D-04 Lambda=-7.55682579D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06961534 RMS(Int)= 0.00322066 Iteration 2 RMS(Cart)= 0.00337137 RMS(Int)= 0.00086943 Iteration 3 RMS(Cart)= 0.00000879 RMS(Int)= 0.00086938 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88861 -0.00227 0.00000 -0.00902 -0.00932 2.87929 R2 2.91723 -0.01495 0.00000 -0.03286 -0.03315 2.88407 R3 2.12408 -0.00106 0.00000 0.00147 0.00147 2.12555 R4 2.11585 -0.00009 0.00000 0.00262 0.00262 2.11847 R5 2.73721 -0.00307 0.00000 -0.01672 -0.01707 2.72014 R6 2.12481 -0.00079 0.00000 0.00046 0.00046 2.12527 R7 3.11391 -0.01076 0.00000 0.01673 0.01665 3.13056 R8 2.80976 -0.00826 0.00000 -0.00888 -0.00887 2.80089 R9 2.57570 0.00818 0.00000 0.01619 0.01660 2.59231 R10 2.08216 0.00190 0.00000 0.00027 0.00027 2.08243 R11 6.51158 0.00024 0.00000 0.06327 0.06340 6.57498 R12 2.12060 -0.00430 0.00000 0.00233 0.00233 2.12293 R13 2.14086 -0.00112 0.00000 0.00554 0.00554 2.14640 R14 2.64677 0.00292 0.00000 0.01302 0.01308 2.65985 R15 2.08064 0.00028 0.00000 0.00100 0.00100 2.08163 R16 2.08411 0.00054 0.00000 0.00075 0.00075 2.08486 R17 2.62648 -0.00539 0.00000 -0.00821 -0.00746 2.61902 R18 2.88434 0.00313 0.00000 0.00298 0.00273 2.88707 R19 2.31262 -0.00092 0.00000 0.00012 0.00012 2.31274 R20 2.72550 -0.00309 0.00000 0.00047 0.00122 2.72672 R21 2.69051 0.00720 0.00000 0.00439 0.00411 2.69462 R22 2.31554 0.00209 0.00000 0.00163 0.00163 2.31717 R23 2.73779 0.00044 0.00000 -0.02215 -0.02278 2.71501 R24 2.05387 -0.00176 0.00000 -0.00315 -0.00315 2.05072 R25 2.11901 -0.00166 0.00000 -0.00437 -0.00437 2.11464 A1 1.94703 -0.00089 0.00000 0.01291 0.01100 1.95804 A2 1.87038 0.00152 0.00000 0.00245 0.00250 1.87287 A3 1.94987 -0.00095 0.00000 -0.01038 -0.00952 1.94035 A4 1.90720 -0.00113 0.00000 -0.00855 -0.00748 1.89972 A5 1.90796 0.00174 0.00000 0.01376 0.01387 1.92183 A6 1.87948 -0.00031 0.00000 -0.01154 -0.01178 1.86770 A7 1.93397 0.00115 0.00000 0.01513 0.01441 1.94838 A8 1.90181 0.00055 0.00000 0.00216 0.00228 1.90410 A9 1.94941 0.00212 0.00000 0.01615 0.01660 1.96601 A10 1.94033 -0.00010 0.00000 0.01123 0.01106 1.95138 A11 1.91083 -0.00199 0.00000 -0.01675 -0.01716 1.89367 A12 1.82502 -0.00187 0.00000 -0.02993 -0.02962 1.79540 A13 2.15909 -0.00502 0.00000 -0.03265 -0.03387 2.12522 A14 2.01086 0.00341 0.00000 0.01934 0.01863 2.02948 A15 1.35049 -0.00183 0.00000 0.01502 0.01401 1.36450 A16 2.11285 0.00162 0.00000 0.01647 0.01187 2.12471 A17 1.16726 -0.00161 0.00000 -0.02727 -0.02756 1.13970 A18 2.30790 0.00025 0.00000 -0.11932 -0.11775 2.19014 A19 1.89080 0.00838 0.00000 0.05923 0.05883 1.94963 A20 1.88622 -0.00012 0.00000 0.02091 0.01982 1.90604 A21 1.95903 -0.00285 0.00000 -0.02306 -0.02278 1.93626 A22 1.86501 -0.00161 0.00000 -0.00232 -0.00428 1.86072 A23 1.85371 0.00217 0.00000 -0.00434 -0.00393 1.84978 A24 2.10238 -0.00004 0.00000 0.00086 -0.00034 2.10204 A25 2.07874 0.00005 0.00000 0.00394 0.00439 2.08313 A26 2.09730 0.00005 0.00000 -0.00719 -0.00674 2.09057 A27 2.11179 -0.00263 0.00000 0.01106 0.01071 2.12250 A28 2.09644 0.00145 0.00000 -0.00346 -0.00332 2.09312 A29 2.07482 0.00118 0.00000 -0.00775 -0.00760 2.06722 A30 1.91061 0.00575 0.00000 0.00521 0.00384 1.91445 A31 2.05466 -0.00382 0.00000 -0.00014 0.00055 2.05521 A32 2.31768 -0.00194 0.00000 -0.00502 -0.00434 2.31334 A33 1.88978 -0.00154 0.00000 -0.00815 -0.00872 1.88106 A34 1.89815 0.00038 0.00000 -0.00006 -0.00144 1.89672 A35 1.98151 -0.00175 0.00000 -0.00612 -0.00548 1.97603 A36 2.40317 0.00140 0.00000 0.00652 0.00717 2.41034 A37 1.56828 0.00455 0.00000 -0.08778 -0.08724 1.48103 A38 1.47247 -0.00229 0.00000 0.00772 0.00669 1.47916 A39 1.41331 0.00106 0.00000 0.11600 0.11468 1.52799 A40 1.91915 0.00003 0.00000 0.00134 -0.00057 1.91858 A41 2.16691 -0.00052 0.00000 -0.03047 -0.02781 2.13910 A42 2.15544 0.00149 0.00000 0.04404 0.04189 2.19733 A43 1.93664 0.00343 0.00000 -0.02916 -0.02805 1.90859 A44 1.96859 0.00355 0.00000 0.02252 0.02227 1.99086 A45 1.84081 -0.00486 0.00000 -0.04031 -0.04009 1.80072 A46 1.80558 -0.00463 0.00000 -0.00389 -0.00518 1.80040 A47 1.91273 0.00049 0.00000 0.03514 0.03464 1.94737 A48 2.00116 0.00240 0.00000 0.01680 0.01714 2.01830 A49 3.84984 0.00553 0.00000 0.03617 0.03605 3.88589 A50 2.22932 -0.00333 0.00000 -0.03385 -0.03334 2.19598 D1 -0.95629 0.00151 0.00000 0.05766 0.05703 -0.89925 D2 -3.09653 0.00052 0.00000 0.03229 0.03185 -3.06468 D3 1.17921 0.00126 0.00000 0.05825 0.05720 1.23641 D4 1.13061 0.00057 0.00000 0.05624 0.05588 1.18649 D5 -1.00963 -0.00042 0.00000 0.03087 0.03070 -0.97894 D6 -3.01708 0.00032 0.00000 0.05683 0.05605 -2.96103 D7 -3.09781 0.00060 0.00000 0.03795 0.03792 -3.05989 D8 1.04514 -0.00040 0.00000 0.01257 0.01273 1.05787 D9 -0.96231 0.00034 0.00000 0.03853 0.03809 -0.92422 D10 0.87317 0.00081 0.00000 -0.08134 -0.08190 0.79127 D11 -1.14155 -0.00158 0.00000 -0.12028 -0.12107 -1.26262 D12 -1.19180 0.00019 0.00000 -0.08680 -0.08689 -1.27869 D13 3.07666 -0.00220 0.00000 -0.12573 -0.12607 2.95060 D14 3.03849 0.00021 0.00000 -0.07588 -0.07628 2.96221 D15 1.02377 -0.00217 0.00000 -0.11481 -0.11545 0.90832 D16 0.53074 -0.00033 0.00000 0.02807 0.02789 0.55862 D17 -2.71541 0.00032 0.00000 0.00145 0.00128 -2.71413 D18 2.64844 0.00110 0.00000 0.04882 0.04876 2.69720 D19 -0.59771 0.00174 0.00000 0.02220 0.02216 -0.57555 D20 -1.62708 -0.00242 0.00000 0.00894 0.00907 -1.61801 D21 1.40996 -0.00177 0.00000 -0.01767 -0.01753 1.39242 D22 0.26360 0.00122 0.00000 0.02850 0.02776 0.29136 D23 -1.75301 0.00258 0.00000 0.03820 0.03894 -1.71407 D24 2.33345 0.00075 0.00000 0.03144 0.03223 2.36568 D25 2.41230 0.00273 0.00000 0.04697 0.04522 2.45753 D26 0.39570 0.00408 0.00000 0.05667 0.05640 0.45210 D27 -1.80103 0.00226 0.00000 0.04991 0.04969 -1.75134 D28 -1.79056 0.00059 0.00000 0.03535 0.03434 -1.75622 D29 2.47602 0.00195 0.00000 0.04506 0.04552 2.52154 D30 0.27929 0.00012 0.00000 0.03829 0.03881 0.31810 D31 -0.40205 -0.00090 0.00000 0.05150 0.05145 -0.35060 D32 -2.63137 0.00243 0.00000 0.08534 0.08480 -2.54657 D33 1.62646 0.00231 0.00000 0.10436 0.10387 1.73032 D34 2.70975 -0.00071 0.00000 0.17240 0.17291 2.88266 D35 0.48044 0.00262 0.00000 0.20625 0.20625 0.68669 D36 -1.54492 0.00251 0.00000 0.22526 0.22532 -1.31960 D37 -1.28729 -0.00083 0.00000 0.04845 0.04966 -1.23762 D38 2.76658 0.00250 0.00000 0.08230 0.08300 2.84959 D39 0.74122 0.00238 0.00000 0.10132 0.10207 0.84330 D40 -0.02380 0.00003 0.00000 0.01681 0.01715 -0.00666 D41 3.13571 -0.00053 0.00000 0.02755 0.02791 -3.11956 D42 -3.13393 -0.00020 0.00000 -0.11086 -0.11097 3.03828 D43 0.02558 -0.00075 0.00000 -0.10012 -0.10021 -0.07463 D44 0.93993 0.00035 0.00000 0.04200 0.04186 0.98179 D45 -2.18374 -0.00021 0.00000 0.05274 0.05262 -2.13112 D46 -1.15411 -0.00280 0.00000 -0.01570 -0.01562 -1.16973 D47 0.76707 -0.00316 0.00000 -0.00535 -0.00640 0.76067 D48 2.95315 -0.00126 0.00000 0.01134 0.01344 2.96660 D49 2.76312 0.00110 0.00000 0.01952 0.02043 2.78355 D50 -1.59889 0.00074 0.00000 0.02988 0.02965 -1.56924 D51 0.58720 0.00264 0.00000 0.04656 0.04949 0.63669 D52 0.81330 0.00023 0.00000 0.00754 0.00623 0.81953 D53 2.73448 -0.00013 0.00000 0.01789 0.01545 2.74993 D54 -1.36262 0.00177 0.00000 0.03458 0.03529 -1.32733 D55 -0.03955 -0.00092 0.00000 -0.06508 -0.06490 -0.10446 D56 3.08434 -0.00037 0.00000 -0.07565 -0.07548 3.00886 D57 -3.07548 -0.00158 0.00000 -0.03885 -0.03885 -3.11433 D58 0.04841 -0.00102 0.00000 -0.04942 -0.04943 -0.00101 D59 -0.03671 -0.00011 0.00000 -0.02942 -0.02886 -0.06557 D60 3.08441 -0.00069 0.00000 -0.02740 -0.02681 3.05760 D61 -2.06399 -0.00296 0.00000 0.07487 0.07519 -1.98880 D62 0.05152 0.00026 0.00000 0.08437 0.08435 0.13588 D63 2.19331 0.00067 0.00000 0.11995 0.12022 2.31353 D64 1.10230 -0.00225 0.00000 0.07232 0.07262 1.17492 D65 -3.06537 0.00097 0.00000 0.08182 0.08179 -2.98359 D66 -0.92359 0.00139 0.00000 0.11741 0.11765 -0.80593 D67 0.00680 -0.00018 0.00000 -0.03925 -0.03944 -0.03264 D68 3.12526 0.00074 0.00000 -0.02802 -0.02859 3.09667 D69 1.49277 -0.00043 0.00000 0.07239 0.07168 1.56444 D70 0.02753 0.00034 0.00000 0.09630 0.09685 0.12438 D71 2.87115 0.00408 0.00000 0.15682 0.15543 3.02658 D72 -1.61732 -0.00161 0.00000 0.05740 0.05707 -1.56024 D73 -3.08255 -0.00084 0.00000 0.08131 0.08224 -3.00031 D74 -0.23893 0.00290 0.00000 0.14183 0.14083 -0.09811 D75 0.51463 -0.00110 0.00000 -0.04234 -0.04233 0.47230 D76 -1.57917 -0.00418 0.00000 -0.01653 -0.01672 -1.59589 D77 2.62209 -0.00300 0.00000 -0.06584 -0.06546 2.55662 D78 2.04690 0.00293 0.00000 -0.13357 -0.13323 1.91367 D79 -0.04690 -0.00015 0.00000 -0.10776 -0.10762 -0.15452 D80 -2.12883 0.00103 0.00000 -0.15706 -0.15636 -2.28519 D81 -0.79907 -0.00037 0.00000 -0.17841 -0.17958 -0.97865 D82 -2.89288 -0.00345 0.00000 -0.15260 -0.15397 -3.04684 D83 1.30839 -0.00227 0.00000 -0.20190 -0.20271 1.10567 Item Value Threshold Converged? Maximum Force 0.014953 0.000450 NO RMS Force 0.002817 0.000300 NO Maximum Displacement 0.263224 0.001800 NO RMS Displacement 0.069783 0.001200 NO Predicted change in Energy=-5.707708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559358 0.826414 1.242374 2 6 0 1.526877 1.278356 -0.212348 3 6 0 2.367412 -1.380531 0.420359 4 6 0 1.468934 -0.691169 1.376571 5 1 0 2.536846 1.172131 1.678440 6 1 0 0.744015 1.315213 1.836540 7 1 0 1.663099 -1.034125 2.428578 8 1 0 0.412316 -1.025961 1.128430 9 6 0 2.499549 0.576339 -1.007999 10 6 0 2.845138 -0.753417 -0.702277 11 1 0 2.557621 -2.448755 0.612895 12 1 0 1.677468 2.392056 -0.255091 13 1 0 2.879828 1.042090 -1.930974 14 1 0 3.495516 -1.302049 -1.404557 15 6 0 -1.011984 0.888862 0.185763 16 8 0 -1.535057 -0.392439 0.111964 17 6 0 -0.950865 -1.041261 -1.036845 18 6 0 -0.088608 -0.115486 -1.694669 19 6 0 0.036727 1.080547 -0.908561 20 1 0 0.547431 -0.399562 -2.526776 21 1 0 -0.116140 2.041479 -1.461231 22 8 0 -1.454274 1.636220 1.048111 23 8 0 -1.309614 -2.206398 -1.168399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523654 0.000000 3 C 2.489832 2.859458 0.000000 4 C 1.526186 2.531215 1.482169 0.000000 5 H 1.124792 2.146252 2.850887 2.168743 0.000000 6 H 1.121045 2.193667 3.450800 2.182349 1.805467 7 H 2.208947 3.512921 2.156153 1.123404 2.488715 8 H 2.181738 2.889604 2.109381 1.135826 3.106082 9 C 2.451668 1.439438 2.426316 2.890488 2.751966 10 C 2.816161 2.471021 1.371789 2.493877 3.077432 11 H 3.481308 3.954089 1.101977 2.203985 3.774471 12 H 2.169697 1.124647 3.894183 3.494579 2.442394 13 H 3.443878 2.199994 3.414737 3.991825 3.628004 14 H 3.909643 3.457657 2.146881 3.494980 4.067614 15 C 2.780670 2.599234 4.077438 3.173244 3.860378 16 O 3.512667 3.503167 4.037412 3.272985 4.634881 17 C 3.870952 3.492797 3.639988 3.435487 4.943279 18 C 3.497026 2.598051 3.479327 3.491398 4.464172 19 C 2.647548 1.656620 3.640746 3.226767 3.598827 20 H 4.090661 3.021805 3.600033 4.021234 4.910380 21 H 3.404872 2.200357 4.628019 4.246521 4.201384 22 O 3.126579 3.256391 4.909189 3.750969 4.067153 23 O 4.820868 4.593825 4.089832 4.061172 5.857832 6 7 8 9 10 6 H 0.000000 7 H 2.591257 0.000000 8 H 2.468307 1.804137 0.000000 9 C 3.423338 3.886297 3.389431 0.000000 10 C 3.890956 3.358312 3.056860 1.407534 0.000000 11 H 4.353611 2.469423 2.625349 3.432473 2.164836 12 H 2.530977 4.352125 3.898407 2.130613 3.384882 13 H 4.339407 4.979637 4.441329 1.101552 2.175947 14 H 4.992547 4.257048 3.999797 2.162764 1.103261 15 C 2.447524 3.985495 2.565891 3.722043 4.285217 16 O 3.329325 4.000833 2.286223 4.297778 4.469832 17 C 4.084352 4.340739 2.558694 3.810882 3.821575 18 C 3.899948 4.573132 3.008285 2.765628 3.162067 19 C 2.844451 4.272402 2.954281 2.515871 3.360529 20 H 4.692294 5.118878 3.710952 2.658916 2.955245 21 H 3.484626 5.268362 4.049049 3.032141 4.142055 22 O 2.357359 4.330640 3.252355 4.580792 5.221031 23 O 5.064463 4.811391 3.103852 4.720072 4.426103 11 12 13 14 15 11 H 0.000000 12 H 4.996150 0.000000 13 H 4.331407 2.465088 0.000000 14 H 2.502937 4.274690 2.480156 0.000000 15 C 4.905529 3.112410 4.432861 5.258019 0.000000 16 O 4.607535 4.267137 5.071753 5.332344 1.385923 17 C 4.124579 4.393967 4.451295 4.469175 2.285581 18 C 4.215628 3.388093 3.194908 3.786561 2.323222 19 C 4.596271 2.199797 3.021594 4.229184 1.527771 20 H 4.254126 3.772355 2.805961 3.281016 3.383737 21 H 5.622561 2.189682 3.193002 4.922037 2.200830 22 O 5.742102 3.475260 5.292672 6.256950 1.223850 23 O 4.264651 5.559008 5.355896 4.895191 3.391603 16 17 18 19 20 16 O 0.000000 17 C 1.442918 0.000000 18 C 2.330845 1.425931 0.000000 19 C 2.383624 2.343900 1.436722 0.000000 20 H 3.361510 2.208294 1.085194 2.251702 0.000000 21 H 3.226798 3.221826 2.169735 1.119018 2.744885 22 O 2.235700 3.430651 3.529356 2.521987 4.575046 23 O 2.231726 1.226193 2.477847 3.561483 2.925485 21 22 23 21 H 0.000000 22 O 2.872566 0.000000 23 O 4.422058 4.438418 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 -1.202024 -1.382431 0.706257 2 6 0 -1.054636 -1.054212 -0.774308 3 6 0 -1.944324 0.970937 1.037798 4 6 0 -1.123539 -0.136020 1.583493 5 1 0 -2.210603 -1.860875 0.844158 6 1 0 -0.435716 -2.132626 1.032937 7 1 0 -1.400283 -0.352799 2.650478 8 1 0 -0.050885 0.236684 1.608103 9 6 0 -1.962050 -0.013048 -1.179965 10 6 0 -2.331610 1.002187 -0.277816 11 1 0 -2.149878 1.809441 1.722642 12 1 0 -1.200598 -1.993301 -1.375670 13 1 0 -2.268049 0.055389 -2.235947 14 1 0 -2.924987 1.851540 -0.656881 15 6 0 1.444659 -1.011811 -0.061749 16 8 0 1.971012 0.116091 0.547819 17 6 0 1.478749 1.271272 -0.162986 18 6 0 0.671696 0.827748 -1.251669 19 6 0 0.485624 -0.594837 -1.175511 20 1 0 0.103037 1.511444 -1.873629 21 1 0 0.682269 -1.160205 -2.120969 22 8 0 1.818117 -2.104911 0.342567 23 8 0 1.845925 2.333395 0.327552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1680385 0.8335410 0.6799614 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.3257883598 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998946 0.031566 0.004659 -0.032983 Ang= 5.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.254737148235E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-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 0.000128590 -0.007177210 0.001212894 2 6 -0.000553798 0.000500854 0.001425607 3 6 -0.010530551 0.004466318 -0.002850196 4 6 0.003269219 0.002684320 -0.005745297 5 1 -0.000774654 0.000084218 0.000658818 6 1 -0.000519881 -0.000437716 -0.000772787 7 1 0.001568253 0.003612323 -0.001196615 8 1 0.000894989 0.000035423 0.002001495 9 6 -0.002587036 -0.002418299 -0.000134529 10 6 0.002937874 0.001133400 0.001727676 11 1 0.002779095 0.000037072 -0.000243819 12 1 -0.001221157 -0.000238615 0.000149219 13 1 0.000887370 0.000186325 0.000642806 14 1 0.000597550 0.000248846 0.000402882 15 6 -0.002754688 -0.001730873 -0.000829076 16 8 0.000144240 0.001092486 0.000102439 17 6 -0.010286947 -0.002415749 0.001544558 18 6 0.011796147 -0.007752257 0.004005742 19 6 0.005493764 0.006073025 0.000753226 20 1 -0.003663167 0.002788248 -0.003153176 21 1 0.002513834 -0.000241447 0.000587091 22 8 -0.000004814 -0.000475006 -0.000503961 23 8 -0.000114233 -0.000055686 0.000215001 ------------------------------------------------------------------- Cartesian Forces: Max 0.011796147 RMS 0.003305239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007899127 RMS 0.001586962 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 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00301 0.00416 0.00921 0.01056 0.01318 Eigenvalues --- 0.01368 0.01545 0.01594 0.02280 0.02334 Eigenvalues --- 0.02594 0.03037 0.03207 0.03293 0.03576 Eigenvalues --- 0.03695 0.04132 0.04314 0.04582 0.04881 Eigenvalues --- 0.05122 0.05562 0.06345 0.06785 0.07039 Eigenvalues --- 0.08404 0.08528 0.09057 0.09629 0.10348 Eigenvalues --- 0.10724 0.12223 0.12699 0.13854 0.14147 Eigenvalues --- 0.16418 0.17529 0.18551 0.20876 0.26046 Eigenvalues --- 0.27630 0.28300 0.31453 0.32653 0.34784 Eigenvalues --- 0.36431 0.37386 0.37599 0.37783 0.38898 Eigenvalues --- 0.39447 0.40113 0.40457 0.41768 0.42043 Eigenvalues --- 0.43372 0.45366 0.47258 0.53256 0.61080 Eigenvalues --- 0.74529 1.34756 1.35930 Eigenvectors required to have negative eigenvalues: R11 D31 D33 D32 D34 1 -0.62183 0.22236 0.21823 0.18658 0.15656 D20 D36 D40 A18 D10 1 0.15286 0.15243 -0.14692 -0.14435 -0.13216 RFO step: Lambda0=1.649509427D-03 Lambda=-2.25692970D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.04605486 RMS(Int)= 0.00340251 Iteration 2 RMS(Cart)= 0.00591802 RMS(Int)= 0.00050449 Iteration 3 RMS(Cart)= 0.00000699 RMS(Int)= 0.00050445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87929 -0.00205 0.00000 0.00773 0.00809 2.88738 R2 2.88407 -0.00790 0.00000 -0.03398 -0.03454 2.84953 R3 2.12555 -0.00039 0.00000 0.00002 0.00002 2.12557 R4 2.11847 -0.00022 0.00000 0.00250 0.00250 2.12097 R5 2.72014 -0.00038 0.00000 -0.01684 -0.01689 2.70325 R6 2.12527 -0.00041 0.00000 0.00109 0.00109 2.12636 R7 3.13056 -0.00324 0.00000 -0.00071 0.00030 3.13086 R8 2.80089 -0.00450 0.00000 -0.02574 -0.02594 2.77495 R9 2.59231 -0.00224 0.00000 -0.00201 -0.00153 2.59077 R10 2.08243 0.00040 0.00000 0.00206 0.00206 2.08449 R11 6.57498 -0.00172 0.00000 0.24484 0.24389 6.81886 R12 2.12293 -0.00195 0.00000 -0.00614 -0.00614 2.11679 R13 2.14640 -0.00128 0.00000 -0.00664 -0.00664 2.13976 R14 2.65985 -0.00237 0.00000 0.00421 0.00462 2.66447 R15 2.08163 -0.00015 0.00000 0.00148 0.00148 2.08311 R16 2.08486 -0.00003 0.00000 0.00040 0.00040 2.08527 R17 2.61902 -0.00079 0.00000 -0.00234 -0.00238 2.61664 R18 2.88707 0.00237 0.00000 0.00563 0.00559 2.89266 R19 2.31274 -0.00064 0.00000 0.00075 0.00075 2.31350 R20 2.72672 -0.00112 0.00000 0.00283 0.00287 2.72959 R21 2.69462 0.00774 0.00000 0.01246 0.01253 2.70715 R22 2.31717 0.00006 0.00000 -0.00120 -0.00120 2.31597 R23 2.71501 0.00420 0.00000 0.00637 0.00718 2.72219 R24 2.05072 -0.00046 0.00000 -0.00091 -0.00091 2.04981 R25 2.11464 -0.00084 0.00000 -0.00275 -0.00275 2.11188 A1 1.95804 -0.00029 0.00000 0.00278 0.00155 1.95958 A2 1.87287 0.00020 0.00000 0.00893 0.00919 1.88206 A3 1.94035 0.00009 0.00000 -0.00933 -0.00904 1.93131 A4 1.89972 -0.00023 0.00000 0.01223 0.01239 1.91211 A5 1.92183 0.00025 0.00000 -0.00627 -0.00583 1.91600 A6 1.86770 -0.00002 0.00000 -0.00789 -0.00799 1.85971 A7 1.94838 -0.00053 0.00000 0.00609 0.00536 1.95375 A8 1.90410 0.00033 0.00000 -0.00333 -0.00340 1.90070 A9 1.96601 0.00094 0.00000 0.00574 0.00615 1.97216 A10 1.95138 0.00035 0.00000 0.00010 0.00049 1.95187 A11 1.89367 -0.00005 0.00000 0.00016 0.00027 1.89394 A12 1.79540 -0.00106 0.00000 -0.00992 -0.01002 1.78538 A13 2.12522 0.00074 0.00000 0.00918 0.00686 2.13208 A14 2.02948 0.00020 0.00000 0.02716 0.02769 2.05717 A15 1.36450 0.00044 0.00000 -0.04013 -0.04034 1.32416 A16 2.12471 -0.00076 0.00000 -0.03750 -0.03583 2.08888 A17 1.13970 0.00139 0.00000 -0.02081 -0.01974 1.11996 A18 2.19014 0.00015 0.00000 0.06728 0.06767 2.25782 A19 1.94963 0.00189 0.00000 -0.02632 -0.02709 1.92254 A20 1.90604 0.00020 0.00000 0.00749 0.00741 1.91345 A21 1.93626 -0.00001 0.00000 0.00984 0.01004 1.94630 A22 1.86072 -0.00023 0.00000 0.02351 0.02378 1.88450 A23 1.84978 0.00089 0.00000 0.01640 0.01562 1.86540 A24 2.10204 0.00042 0.00000 -0.00373 -0.00475 2.09728 A25 2.08313 0.00006 0.00000 0.00579 0.00615 2.08928 A26 2.09057 -0.00038 0.00000 0.00107 0.00138 2.09195 A27 2.12250 -0.00192 0.00000 -0.00383 -0.00416 2.11834 A28 2.09312 0.00096 0.00000 0.00423 0.00437 2.09749 A29 2.06722 0.00097 0.00000 -0.00014 -0.00001 2.06721 A30 1.91445 0.00301 0.00000 0.00736 0.00733 1.92178 A31 2.05521 -0.00173 0.00000 -0.00254 -0.00253 2.05268 A32 2.31334 -0.00128 0.00000 -0.00472 -0.00471 2.30863 A33 1.88106 0.00069 0.00000 0.00057 0.00063 1.88168 A34 1.89672 -0.00091 0.00000 -0.00633 -0.00623 1.89049 A35 1.97603 0.00018 0.00000 0.00742 0.00730 1.98333 A36 2.41034 0.00072 0.00000 -0.00085 -0.00097 2.40936 A37 1.48103 0.00480 0.00000 0.00012 0.00107 1.48210 A38 1.47916 -0.00239 0.00000 -0.05040 -0.05079 1.42837 A39 1.52799 0.00059 0.00000 0.08633 0.08658 1.61457 A40 1.91858 -0.00007 0.00000 0.00498 0.00461 1.92318 A41 2.13910 0.00135 0.00000 -0.02572 -0.02731 2.11179 A42 2.19733 -0.00056 0.00000 0.03216 0.03287 2.23020 A43 1.90859 0.00220 0.00000 0.00693 0.00659 1.91518 A44 1.99086 0.00158 0.00000 0.00885 0.00948 2.00034 A45 1.80072 -0.00234 0.00000 -0.01563 -0.01558 1.78514 A46 1.80040 -0.00259 0.00000 -0.01022 -0.01026 1.79014 A47 1.94737 0.00012 0.00000 0.00519 0.00522 1.95259 A48 2.01830 0.00132 0.00000 0.00628 0.00601 2.02431 A49 3.88589 0.00188 0.00000 -0.01648 -0.01705 3.86884 A50 2.19598 -0.00209 0.00000 -0.04650 -0.04610 2.14987 D1 -0.89925 0.00057 0.00000 0.00159 0.00167 -0.89758 D2 -3.06468 0.00024 0.00000 -0.00035 -0.00021 -3.06489 D3 1.23641 0.00080 0.00000 0.01055 0.01065 1.24706 D4 1.18649 0.00024 0.00000 0.02403 0.02397 1.21046 D5 -0.97894 -0.00008 0.00000 0.02209 0.02210 -0.95684 D6 -2.96103 0.00047 0.00000 0.03299 0.03295 -2.92808 D7 -3.05989 0.00039 0.00000 0.01474 0.01484 -3.04505 D8 1.05787 0.00006 0.00000 0.01280 0.01296 1.07083 D9 -0.92422 0.00062 0.00000 0.02370 0.02382 -0.90041 D10 0.79127 -0.00027 0.00000 0.07225 0.07210 0.86337 D11 -1.26262 -0.00126 0.00000 0.05437 0.05463 -1.20799 D12 -1.27869 -0.00019 0.00000 0.05152 0.05143 -1.22726 D13 2.95060 -0.00118 0.00000 0.03363 0.03396 2.98456 D14 2.96221 -0.00018 0.00000 0.05747 0.05721 3.01942 D15 0.90832 -0.00117 0.00000 0.03958 0.03974 0.94806 D16 0.55862 -0.00022 0.00000 -0.07244 -0.07200 0.48663 D17 -2.71413 0.00058 0.00000 -0.04500 -0.04472 -2.75884 D18 2.69720 0.00009 0.00000 -0.07225 -0.07215 2.62506 D19 -0.57555 0.00089 0.00000 -0.04482 -0.04487 -0.62041 D20 -1.61801 -0.00102 0.00000 -0.08402 -0.08376 -1.70177 D21 1.39242 -0.00022 0.00000 -0.05658 -0.05647 1.33595 D22 0.29136 0.00059 0.00000 -0.03793 -0.03788 0.25349 D23 -1.71407 0.00143 0.00000 -0.03500 -0.03510 -1.74916 D24 2.36568 0.00049 0.00000 -0.03702 -0.03712 2.32856 D25 2.45753 0.00052 0.00000 -0.02606 -0.02650 2.43103 D26 0.45210 0.00137 0.00000 -0.02313 -0.02372 0.42838 D27 -1.75134 0.00043 0.00000 -0.02515 -0.02574 -1.77708 D28 -1.75622 0.00037 0.00000 -0.03088 -0.03085 -1.78707 D29 2.52154 0.00121 0.00000 -0.02795 -0.02807 2.49347 D30 0.31810 0.00028 0.00000 -0.02997 -0.03009 0.28801 D31 -0.35060 0.00065 0.00000 -0.10390 -0.10367 -0.45426 D32 -2.54657 0.00274 0.00000 -0.05740 -0.05756 -2.60414 D33 1.73032 0.00182 0.00000 -0.09500 -0.09558 1.63475 D34 2.88266 -0.00155 0.00000 -0.08776 -0.08708 2.79558 D35 0.68669 0.00054 0.00000 -0.04126 -0.04098 0.64571 D36 -1.31960 -0.00038 0.00000 -0.07886 -0.07899 -1.39859 D37 -1.23762 -0.00117 0.00000 -0.02859 -0.02727 -1.26490 D38 2.84959 0.00092 0.00000 0.01791 0.01883 2.86842 D39 0.84330 0.00000 0.00000 -0.01969 -0.01919 0.82411 D40 -0.00666 -0.00111 0.00000 0.05115 0.05115 0.04450 D41 -3.11956 -0.00154 0.00000 0.04039 0.04070 -3.07886 D42 3.03828 0.00127 0.00000 0.03767 0.03765 3.07593 D43 -0.07463 0.00084 0.00000 0.02691 0.02719 -0.04743 D44 0.98179 0.00031 0.00000 -0.04027 -0.04133 0.94046 D45 -2.13112 -0.00013 0.00000 -0.05103 -0.05178 -2.18290 D46 -1.16973 0.00054 0.00000 0.01228 0.01308 -1.15665 D47 0.76067 0.00014 0.00000 0.02389 0.02475 0.78541 D48 2.96660 -0.00022 0.00000 0.04993 0.04975 3.01634 D49 2.78355 0.00094 0.00000 -0.04831 -0.04861 2.73494 D50 -1.56924 0.00054 0.00000 -0.03669 -0.03694 -1.60618 D51 0.63669 0.00018 0.00000 -0.01066 -0.01194 0.62475 D52 0.81953 0.00111 0.00000 0.02406 0.02467 0.84420 D53 2.74993 0.00071 0.00000 0.03568 0.03633 2.78626 D54 -1.32733 0.00035 0.00000 0.06172 0.06134 -1.26599 D55 -0.10446 0.00026 0.00000 0.04245 0.04257 -0.06188 D56 3.00886 0.00068 0.00000 0.05312 0.05292 3.06179 D57 -3.11433 -0.00058 0.00000 0.01454 0.01489 -3.09944 D58 -0.00101 -0.00016 0.00000 0.02522 0.02524 0.02423 D59 -0.06557 -0.00021 0.00000 -0.01305 -0.01312 -0.07869 D60 3.05760 -0.00078 0.00000 -0.00789 -0.00805 3.04955 D61 -1.98880 -0.00180 0.00000 0.01222 0.01183 -1.97697 D62 0.13588 -0.00032 0.00000 0.02028 0.02039 0.15627 D63 2.31353 -0.00032 0.00000 0.02421 0.02395 2.33749 D64 1.17492 -0.00112 0.00000 0.00595 0.00569 1.18061 D65 -2.98359 0.00037 0.00000 0.01401 0.01425 -2.96934 D66 -0.80593 0.00036 0.00000 0.01794 0.01781 -0.78812 D67 -0.03264 0.00053 0.00000 0.00007 -0.00007 -0.03271 D68 3.09667 0.00041 0.00000 0.01431 0.01410 3.11077 D69 1.56444 -0.00151 0.00000 -0.04072 -0.04067 1.52378 D70 0.12438 -0.00077 0.00000 0.01398 0.01421 0.13858 D71 3.02658 0.00211 0.00000 0.06684 0.06582 3.09240 D72 -1.56024 -0.00133 0.00000 -0.06040 -0.06015 -1.62040 D73 -3.00031 -0.00059 0.00000 -0.00570 -0.00528 -3.00559 D74 -0.09811 0.00230 0.00000 0.04716 0.04634 -0.05177 D75 0.47230 -0.00151 0.00000 0.00607 0.00537 0.47766 D76 -1.59589 -0.00333 0.00000 -0.00030 -0.00084 -1.59673 D77 2.55662 -0.00238 0.00000 -0.00313 -0.00348 2.55314 D78 1.91367 0.00275 0.00000 -0.01353 -0.01383 1.89984 D79 -0.15452 0.00093 0.00000 -0.01990 -0.02004 -0.17456 D80 -2.28519 0.00188 0.00000 -0.02273 -0.02267 -2.30787 D81 -0.97865 -0.00058 0.00000 -0.05855 -0.05923 -1.03788 D82 -3.04684 -0.00240 0.00000 -0.06492 -0.06544 -3.11228 D83 1.10567 -0.00145 0.00000 -0.06775 -0.06807 1.03760 Item Value Threshold Converged? Maximum Force 0.007899 0.000450 NO RMS Force 0.001587 0.000300 NO Maximum Displacement 0.264117 0.001800 NO RMS Displacement 0.049635 0.001200 NO Predicted change in Energy=-1.629508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574954 0.805475 1.241110 2 6 0 1.532503 1.253656 -0.218997 3 6 0 2.421804 -1.354759 0.484717 4 6 0 1.467607 -0.691922 1.382754 5 1 0 2.548871 1.156415 1.681008 6 1 0 0.759924 1.302225 1.831597 7 1 0 1.625042 -0.999005 2.448428 8 1 0 0.425341 -1.027593 1.094418 9 6 0 2.477522 0.542861 -1.024002 10 6 0 2.871336 -0.763223 -0.667494 11 1 0 2.697385 -2.399729 0.705726 12 1 0 1.697337 2.365837 -0.263851 13 1 0 2.822120 0.979473 -1.975717 14 1 0 3.542270 -1.314203 -1.348615 15 6 0 -1.014286 0.873843 0.193453 16 8 0 -1.544690 -0.401688 0.098637 17 6 0 -0.985372 -1.026505 -1.077442 18 6 0 -0.128693 -0.079198 -1.726248 19 6 0 0.031997 1.091554 -0.902462 20 1 0 0.435676 -0.351274 -2.611720 21 1 0 -0.102296 2.074488 -1.416999 22 8 0 -1.444708 1.603018 1.077662 23 8 0 -1.360055 -2.181192 -1.245666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527934 0.000000 3 C 2.440471 2.844275 0.000000 4 C 1.507907 2.520931 1.468440 0.000000 5 H 1.124804 2.156960 2.784467 2.162045 0.000000 6 H 1.122367 2.191842 3.411084 2.163076 1.801185 7 H 2.171699 3.492593 2.148849 1.120155 2.467434 8 H 2.168701 2.855689 2.112969 1.132312 3.102153 9 C 2.452413 1.430498 2.424932 2.887403 2.774639 10 C 2.790016 2.461996 1.370979 2.485771 3.050320 11 H 3.437996 3.944526 1.103065 2.210730 3.690446 12 H 2.171316 1.125223 3.863682 3.480513 2.443417 13 H 3.454515 2.196441 3.415059 3.988433 3.671187 14 H 3.882015 3.450956 2.148998 3.485949 4.033536 15 C 2.793998 2.607778 4.105876 3.166362 3.871531 16 O 3.534779 3.508585 4.097618 3.287419 4.657126 17 C 3.909873 3.503678 3.762571 3.490218 4.986488 18 C 3.534158 2.609191 3.608387 3.548168 4.506160 19 C 2.656588 1.656780 3.690514 3.234807 3.607378 20 H 4.180948 3.082848 3.813083 4.139655 5.016596 21 H 3.389558 2.186673 4.663404 4.237480 4.179616 22 O 3.127483 3.266062 4.904074 3.720405 4.063515 23 O 4.870166 4.606422 4.240244 4.137897 5.914790 6 7 8 9 10 6 H 0.000000 7 H 2.534674 0.000000 8 H 2.466461 1.809266 0.000000 9 C 3.417780 3.893821 3.341477 0.000000 10 C 3.869055 3.364196 3.026072 1.409979 0.000000 11 H 4.327332 2.479709 2.682540 3.420400 2.143395 12 H 2.530002 4.322481 3.870172 2.123619 3.366335 13 H 4.341942 4.992037 4.381619 1.102334 2.179646 14 H 4.969999 4.265284 3.970617 2.165120 1.103475 15 C 2.452519 3.944430 2.549455 3.712744 4.303402 16 O 3.349286 3.990678 2.294419 4.281434 4.496548 17 C 4.114797 4.387116 2.589805 3.802289 3.887361 18 C 3.918702 4.620558 3.026972 2.769921 3.254078 19 C 2.837135 4.258720 2.938202 2.509269 3.399596 20 H 4.752079 5.238248 3.767356 2.736688 3.143589 21 H 3.448650 5.231786 4.025981 3.025853 4.178139 22 O 2.349319 4.251223 3.227612 4.574365 5.222346 23 O 5.108625 4.894354 3.161396 4.711326 4.499954 11 12 13 14 15 11 H 0.000000 12 H 4.964956 0.000000 13 H 4.315634 2.473384 0.000000 14 H 2.472350 4.257133 2.484516 0.000000 15 C 4.975460 3.128590 4.408454 5.284668 0.000000 16 O 4.728205 4.278005 5.027880 5.366971 1.384664 17 C 4.316033 4.400777 4.396344 4.544871 2.286336 18 C 4.391592 3.383960 3.144887 3.891505 2.319011 19 C 4.677566 2.192026 2.991526 4.278871 1.530730 20 H 4.507432 3.806175 2.805441 3.489067 3.387078 21 H 5.688831 2.157154 3.172291 4.977023 2.206090 22 O 5.772110 3.500571 5.283725 6.266335 1.224249 23 O 4.507606 5.566604 5.292765 4.979464 3.394681 16 17 18 19 20 16 O 0.000000 17 C 1.444436 0.000000 18 C 2.332220 1.432564 0.000000 19 C 2.391215 2.356232 1.440522 0.000000 20 H 3.357145 2.197572 1.084711 2.272944 0.000000 21 H 3.241774 3.242111 2.175936 1.117561 2.757008 22 O 2.233234 3.430723 3.524721 2.522527 4.578935 23 O 2.237829 1.225557 2.483061 3.573019 2.905057 21 22 23 21 H 0.000000 22 O 2.871879 0.000000 23 O 4.440961 4.441314 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 -1.267636 -1.370312 0.622591 2 6 0 -1.067623 -0.971041 -0.838627 3 6 0 -2.012414 0.909296 1.074904 4 6 0 -1.167043 -0.190624 1.556401 5 1 0 -2.286246 -1.838268 0.715514 6 1 0 -0.525692 -2.156994 0.923189 7 1 0 -1.438833 -0.490762 2.600812 8 1 0 -0.097274 0.179105 1.588418 9 6 0 -1.913805 0.119028 -1.215522 10 6 0 -2.336173 1.055015 -0.249305 11 1 0 -2.304014 1.689913 1.797647 12 1 0 -1.233563 -1.873989 -1.489224 13 1 0 -2.154349 0.281495 -2.278952 14 1 0 -2.924584 1.926523 -0.583828 15 6 0 1.420673 -1.035417 -0.060974 16 8 0 1.966359 0.056246 0.593086 17 6 0 1.543815 1.247144 -0.106638 18 6 0 0.757743 0.850361 -1.236635 19 6 0 0.499972 -0.566151 -1.190237 20 1 0 0.295967 1.589027 -1.882959 21 1 0 0.683836 -1.128594 -2.138285 22 8 0 1.746562 -2.150090 0.326435 23 8 0 1.942040 2.286189 0.406968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1705904 0.8169414 0.6734303 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.4961138483 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 -0.019764 0.009755 0.011870 Ang= -2.87 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) = -0.245166882307E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 -0.005220069 0.010418266 -0.001094921 2 6 -0.002704159 0.004239226 0.006945631 3 6 -0.002322615 -0.009021846 -0.013210869 4 6 0.002851524 -0.000154871 0.001796503 5 1 -0.000215293 0.000016505 -0.000455677 6 1 -0.000500946 0.000642086 -0.000717996 7 1 0.000673459 -0.000292499 0.001377697 8 1 -0.000553418 -0.001704089 0.001452528 9 6 0.003685069 -0.005212336 -0.001698509 10 6 0.003053047 0.002728526 0.000366846 11 1 0.001145409 0.000191967 0.002083658 12 1 -0.001124549 -0.000024776 0.000241400 13 1 0.000445952 -0.000147336 0.000759087 14 1 0.000370972 0.000379041 0.000788893 15 6 -0.000453525 -0.000563856 0.000325300 16 8 0.000829490 -0.000513797 -0.001270585 17 6 -0.007295198 0.004529982 0.000582544 18 6 0.006825648 -0.007874654 0.006226661 19 6 0.000240958 -0.002644937 -0.002755753 20 1 -0.001283155 0.004880921 -0.001598930 21 1 0.001239041 -0.000272045 -0.000313891 22 8 0.000091513 -0.000347252 -0.000980777 23 8 0.000220844 0.000747776 0.001151162 ------------------------------------------------------------------- Cartesian Forces: Max 0.013210869 RMS 0.003476010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007530319 RMS 0.001587845 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 --- -0.00634 0.00396 0.00992 0.01074 0.01318 Eigenvalues --- 0.01381 0.01547 0.01669 0.02318 0.02458 Eigenvalues --- 0.02746 0.03103 0.03205 0.03301 0.03586 Eigenvalues --- 0.03800 0.04135 0.04310 0.04633 0.04878 Eigenvalues --- 0.05115 0.05544 0.06319 0.06715 0.07006 Eigenvalues --- 0.08400 0.08485 0.09050 0.09601 0.10396 Eigenvalues --- 0.10735 0.12029 0.12534 0.13838 0.14129 Eigenvalues --- 0.16381 0.17456 0.18546 0.20820 0.26344 Eigenvalues --- 0.27659 0.28377 0.31385 0.32612 0.34708 Eigenvalues --- 0.36363 0.37375 0.37624 0.37819 0.38888 Eigenvalues --- 0.39437 0.40090 0.40473 0.41743 0.42014 Eigenvalues --- 0.43379 0.45422 0.47224 0.53062 0.60929 Eigenvalues --- 0.74115 1.34756 1.35933 Eigenvectors required to have negative eigenvalues: R11 D33 D32 D31 A18 1 -0.61753 0.19035 0.18757 0.18495 -0.17660 D36 D35 D34 D40 D13 1 0.16958 0.16680 0.16418 -0.14800 -0.13317 RFO step: Lambda0=3.271568145D-05 Lambda=-2.70512352D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02319049 RMS(Int)= 0.00041005 Iteration 2 RMS(Cart)= 0.00037268 RMS(Int)= 0.00020988 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00020988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88738 -0.00397 0.00000 -0.02135 -0.02121 2.86617 R2 2.84953 0.00753 0.00000 0.04370 0.04385 2.89339 R3 2.12557 -0.00036 0.00000 -0.00120 -0.00120 2.12437 R4 2.12097 0.00027 0.00000 -0.00199 -0.00199 2.11898 R5 2.70325 0.00727 0.00000 0.01866 0.01866 2.72191 R6 2.12636 -0.00020 0.00000 -0.00006 -0.00006 2.12630 R7 3.13086 -0.00134 0.00000 0.00221 0.00200 3.13286 R8 2.77495 0.00672 0.00000 0.03401 0.03384 2.80879 R9 2.59077 -0.00102 0.00000 -0.01594 -0.01606 2.57472 R10 2.08449 0.00052 0.00000 -0.00280 -0.00280 2.08169 R11 6.81886 0.00011 0.00000 0.01496 0.01510 6.83396 R12 2.11679 0.00149 0.00000 0.00227 0.00227 2.11905 R13 2.13976 0.00064 0.00000 0.00146 0.00146 2.14122 R14 2.66447 -0.00107 0.00000 -0.00498 -0.00509 2.65939 R15 2.08311 -0.00057 0.00000 -0.00050 -0.00050 2.08261 R16 2.08527 -0.00045 0.00000 -0.00033 -0.00033 2.08493 R17 2.61664 -0.00150 0.00000 -0.00305 -0.00307 2.61356 R18 2.89266 0.00006 0.00000 0.00345 0.00336 2.89602 R19 2.31350 -0.00095 0.00000 -0.00049 -0.00049 2.31301 R20 2.72959 -0.00265 0.00000 -0.00626 -0.00620 2.72339 R21 2.70715 0.00165 0.00000 -0.00658 -0.00653 2.70062 R22 2.31597 -0.00093 0.00000 -0.00092 -0.00092 2.31505 R23 2.72219 -0.00190 0.00000 -0.00820 -0.00823 2.71396 R24 2.04981 -0.00059 0.00000 -0.00056 -0.00056 2.04925 R25 2.11188 -0.00024 0.00000 -0.00043 -0.00043 2.11146 A1 1.95958 -0.00240 0.00000 -0.02313 -0.02359 1.93599 A2 1.88206 -0.00044 0.00000 -0.00699 -0.00725 1.87482 A3 1.93131 0.00078 0.00000 0.02241 0.02261 1.95392 A4 1.91211 0.00018 0.00000 -0.00716 -0.00723 1.90489 A5 1.91600 0.00199 0.00000 0.00769 0.00781 1.92381 A6 1.85971 -0.00004 0.00000 0.00825 0.00822 1.86794 A7 1.95375 0.00048 0.00000 0.01021 0.01048 1.96423 A8 1.90070 -0.00065 0.00000 0.00829 0.00839 1.90908 A9 1.97216 0.00056 0.00000 -0.00290 -0.00321 1.96895 A10 1.95187 0.00066 0.00000 -0.00911 -0.00932 1.94256 A11 1.89394 -0.00098 0.00000 -0.00316 -0.00327 1.89066 A12 1.78538 -0.00009 0.00000 -0.00511 -0.00494 1.78044 A13 2.13208 -0.00085 0.00000 -0.01904 -0.01928 2.11280 A14 2.05717 0.00022 0.00000 -0.01244 -0.01200 2.04518 A15 1.32416 -0.00148 0.00000 -0.01552 -0.01555 1.30862 A16 2.08888 0.00084 0.00000 0.03417 0.03364 2.12252 A17 1.11996 0.00161 0.00000 0.00706 0.00689 1.12685 A18 2.25782 0.00125 0.00000 0.02454 0.02415 2.28197 A19 1.92254 0.00235 0.00000 0.03723 0.03719 1.95973 A20 1.91345 -0.00011 0.00000 -0.00452 -0.00420 1.90926 A21 1.94630 -0.00136 0.00000 -0.00088 -0.00089 1.94541 A22 1.88450 -0.00135 0.00000 -0.03253 -0.03249 1.85201 A23 1.86540 0.00051 0.00000 0.00585 0.00571 1.87111 A24 2.09728 0.00252 0.00000 0.02170 0.02175 2.11903 A25 2.08928 -0.00093 0.00000 -0.01110 -0.01136 2.07792 A26 2.09195 -0.00164 0.00000 -0.01353 -0.01375 2.07820 A27 2.11834 -0.00098 0.00000 -0.00244 -0.00244 2.11590 A28 2.09749 0.00030 0.00000 0.00345 0.00338 2.10087 A29 2.06721 0.00068 0.00000 -0.00073 -0.00080 2.06641 A30 1.92178 0.00107 0.00000 0.00488 0.00470 1.92648 A31 2.05268 -0.00043 0.00000 -0.00128 -0.00120 2.05148 A32 2.30863 -0.00065 0.00000 -0.00370 -0.00362 2.30501 A33 1.88168 -0.00060 0.00000 -0.00561 -0.00565 1.87603 A34 1.89049 0.00070 0.00000 0.00102 0.00105 1.89153 A35 1.98333 -0.00137 0.00000 -0.00074 -0.00076 1.98257 A36 2.40936 0.00067 0.00000 -0.00027 -0.00029 2.40907 A37 1.48210 0.00311 0.00000 0.00203 0.00221 1.48431 A38 1.42837 0.00093 0.00000 0.00869 0.00851 1.43688 A39 1.61457 -0.00119 0.00000 0.01189 0.01221 1.62678 A40 1.92318 -0.00042 0.00000 0.00600 0.00581 1.92899 A41 2.11179 0.00263 0.00000 0.03573 0.03573 2.14752 A42 2.23020 -0.00167 0.00000 -0.03670 -0.03685 2.19335 A43 1.91518 -0.00034 0.00000 -0.00627 -0.00638 1.90880 A44 2.00034 0.00223 0.00000 0.01720 0.01690 2.01724 A45 1.78514 -0.00126 0.00000 -0.01417 -0.01417 1.77097 A46 1.79014 -0.00051 0.00000 -0.01003 -0.00991 1.78023 A47 1.95259 0.00011 0.00000 -0.00184 -0.00182 1.95077 A48 2.02431 -0.00019 0.00000 0.01487 0.01498 2.03928 A49 3.86884 0.00099 0.00000 0.03635 0.03629 3.90514 A50 2.14987 0.00055 0.00000 0.01676 0.01693 2.16680 D1 -0.89758 0.00194 0.00000 0.03534 0.03510 -0.86249 D2 -3.06489 0.00124 0.00000 0.03399 0.03364 -3.03125 D3 1.24706 0.00144 0.00000 0.03679 0.03637 1.28343 D4 1.21046 0.00038 0.00000 0.00745 0.00752 1.21798 D5 -0.95684 -0.00032 0.00000 0.00610 0.00606 -0.95078 D6 -2.92808 -0.00013 0.00000 0.00890 0.00879 -2.91929 D7 -3.04505 0.00051 0.00000 0.02549 0.02560 -3.01945 D8 1.07083 -0.00020 0.00000 0.02415 0.02414 1.09497 D9 -0.90041 0.00000 0.00000 0.02695 0.02687 -0.87354 D10 0.86337 -0.00200 0.00000 -0.03392 -0.03386 0.82951 D11 -1.20799 -0.00171 0.00000 -0.01388 -0.01378 -1.22177 D12 -1.22726 -0.00002 0.00000 -0.00541 -0.00554 -1.23280 D13 2.98456 0.00027 0.00000 0.01464 0.01454 2.99910 D14 3.01942 -0.00123 0.00000 -0.01568 -0.01578 3.00364 D15 0.94806 -0.00094 0.00000 0.00436 0.00430 0.95236 D16 0.48663 0.00163 0.00000 0.01486 0.01463 0.50126 D17 -2.75884 0.00099 0.00000 -0.01846 -0.01867 -2.77751 D18 2.62506 0.00162 0.00000 0.02647 0.02638 2.65143 D19 -0.62041 0.00098 0.00000 -0.00685 -0.00692 -0.62733 D20 -1.70177 0.00129 0.00000 0.01378 0.01385 -1.68792 D21 1.33595 0.00066 0.00000 -0.01954 -0.01945 1.31650 D22 0.25349 0.00045 0.00000 0.00403 0.00395 0.25743 D23 -1.74916 -0.00003 0.00000 0.01040 0.01053 -1.73864 D24 2.32856 -0.00023 0.00000 -0.00840 -0.00825 2.32031 D25 2.43103 0.00073 0.00000 0.01283 0.01280 2.44383 D26 0.42838 0.00025 0.00000 0.01921 0.01938 0.44776 D27 -1.77708 0.00004 0.00000 0.00040 0.00059 -1.77648 D28 -1.78707 0.00101 0.00000 -0.00143 -0.00157 -1.78864 D29 2.49347 0.00053 0.00000 0.00495 0.00501 2.49847 D30 0.28801 0.00033 0.00000 -0.01385 -0.01378 0.27424 D31 -0.45426 0.00216 0.00000 0.01665 0.01684 -0.43743 D32 -2.60414 0.00161 0.00000 -0.00011 -0.00009 -2.60423 D33 1.63475 0.00258 0.00000 0.01310 0.01288 1.64762 D34 2.79558 -0.00019 0.00000 -0.01426 -0.01388 2.78171 D35 0.64571 -0.00074 0.00000 -0.03102 -0.03081 0.61490 D36 -1.39859 0.00023 0.00000 -0.01781 -0.01784 -1.41643 D37 -1.26490 0.00056 0.00000 0.00516 0.00539 -1.25951 D38 2.86842 0.00000 0.00000 -0.01160 -0.01154 2.85688 D39 0.82411 0.00097 0.00000 0.00161 0.00143 0.82554 D40 0.04450 -0.00136 0.00000 0.00212 0.00209 0.04659 D41 -3.07886 -0.00123 0.00000 -0.01613 -0.01627 -3.09514 D42 3.07593 0.00098 0.00000 0.03070 0.03125 3.10718 D43 -0.04743 0.00112 0.00000 0.01246 0.01289 -0.03455 D44 0.94046 -0.00089 0.00000 0.00662 0.00637 0.94683 D45 -2.18290 -0.00076 0.00000 -0.01162 -0.01199 -2.19490 D46 -1.15665 0.00163 0.00000 0.00638 0.00636 -1.15029 D47 0.78541 0.00048 0.00000 0.01080 0.01061 0.79602 D48 3.01634 -0.00109 0.00000 -0.02857 -0.02864 2.98770 D49 2.73494 0.00283 0.00000 0.02452 0.02469 2.75963 D50 -1.60618 0.00167 0.00000 0.02895 0.02894 -1.57724 D51 0.62475 0.00010 0.00000 -0.01042 -0.01031 0.61444 D52 0.84420 0.00089 0.00000 -0.01953 -0.01973 0.82446 D53 2.78626 -0.00027 0.00000 -0.01511 -0.01548 2.77078 D54 -1.26599 -0.00184 0.00000 -0.05448 -0.05473 -1.32072 D55 -0.06188 0.00014 0.00000 -0.01626 -0.01634 -0.07822 D56 3.06179 0.00000 0.00000 0.00173 0.00171 3.06350 D57 -3.09944 0.00074 0.00000 0.01696 0.01682 -3.08262 D58 0.02423 0.00060 0.00000 0.03494 0.03487 0.05910 D59 -0.07869 -0.00039 0.00000 -0.01840 -0.01843 -0.09712 D60 3.04955 -0.00143 0.00000 -0.02501 -0.02493 3.02462 D61 -1.97697 -0.00267 0.00000 0.01034 0.01064 -1.96633 D62 0.15627 -0.00051 0.00000 0.02172 0.02171 0.17799 D63 2.33749 -0.00100 0.00000 0.03224 0.03244 2.36993 D64 1.18061 -0.00143 0.00000 0.01821 0.01837 1.19898 D65 -2.96934 0.00073 0.00000 0.02959 0.02944 -2.93990 D66 -0.78812 0.00023 0.00000 0.04011 0.04017 -0.74796 D67 -0.03271 0.00124 0.00000 0.00731 0.00733 -0.02537 D68 3.11077 0.00086 0.00000 0.00167 0.00184 3.11261 D69 1.52378 0.00066 0.00000 0.01727 0.01720 1.54097 D70 0.13858 -0.00163 0.00000 0.00807 0.00807 0.14665 D71 3.09240 0.00090 0.00000 0.02918 0.02997 3.12237 D72 -1.62040 0.00117 0.00000 0.02500 0.02473 -1.59567 D73 -3.00559 -0.00111 0.00000 0.01580 0.01560 -2.98999 D74 -0.05177 0.00141 0.00000 0.03691 0.03750 -0.01427 D75 0.47766 -0.00193 0.00000 -0.02666 -0.02714 0.45053 D76 -1.59673 -0.00232 0.00000 -0.02130 -0.02145 -1.61818 D77 2.55314 -0.00199 0.00000 -0.02030 -0.02052 2.53262 D78 1.89984 0.00189 0.00000 -0.02224 -0.02251 1.87733 D79 -0.17456 0.00150 0.00000 -0.01688 -0.01682 -0.19138 D80 -2.30787 0.00183 0.00000 -0.01588 -0.01589 -2.32376 D81 -1.03788 -0.00145 0.00000 -0.05552 -0.05518 -1.09306 D82 -3.11228 -0.00184 0.00000 -0.05016 -0.04949 3.12142 D83 1.03760 -0.00151 0.00000 -0.04916 -0.04857 0.98903 Item Value Threshold Converged? Maximum Force 0.007530 0.000450 NO RMS Force 0.001588 0.000300 NO Maximum Displacement 0.085750 0.001800 NO RMS Displacement 0.023224 0.001200 NO Predicted change in Energy=-1.403448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547837 0.822272 1.248442 2 6 0 1.531402 1.253277 -0.205648 3 6 0 2.443301 -1.381574 0.460600 4 6 0 1.481061 -0.702743 1.367526 5 1 0 2.513109 1.185061 1.696087 6 1 0 0.716390 1.293687 1.834796 7 1 0 1.632800 -1.014117 2.434042 8 1 0 0.451316 -1.059595 1.057431 9 6 0 2.490391 0.535229 -1.005289 10 6 0 2.884925 -0.775049 -0.676700 11 1 0 2.722414 -2.418117 0.707915 12 1 0 1.697709 2.364379 -0.267687 13 1 0 2.823522 0.970973 -1.961171 14 1 0 3.565022 -1.306213 -1.364160 15 6 0 -1.017840 0.890608 0.183984 16 8 0 -1.546240 -0.385795 0.117756 17 6 0 -0.993931 -1.023078 -1.050897 18 6 0 -0.140687 -0.087482 -1.713451 19 6 0 0.038908 1.088059 -0.908206 20 1 0 0.412660 -0.327165 -2.614739 21 1 0 -0.075186 2.073733 -1.421883 22 8 0 -1.461048 1.642806 1.041839 23 8 0 -1.366245 -2.180601 -1.200289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516711 0.000000 3 C 2.505891 2.866686 0.000000 4 C 1.531114 2.510662 1.486349 0.000000 5 H 1.124168 2.141260 2.849372 2.176437 0.000000 6 H 1.121314 2.197564 3.468091 2.188331 1.805336 7 H 2.187508 3.481281 2.164811 1.121353 2.481110 8 H 2.186382 2.848040 2.104253 1.133083 3.114058 9 C 2.459696 1.440374 2.413541 2.860345 2.778529 10 C 2.836444 2.483550 1.362481 2.480912 3.100064 11 H 3.488828 3.966389 1.101585 2.217781 3.742083 12 H 2.167764 1.125191 3.888249 3.482542 2.431476 13 H 3.457037 2.197984 3.397650 3.960272 3.676646 14 H 3.927489 3.468248 2.143288 3.488434 4.083880 15 C 2.778568 2.604223 4.149558 3.191245 3.852371 16 O 3.508730 3.501860 4.126204 3.290431 4.630015 17 C 3.892667 3.503361 3.771964 3.475194 4.972035 18 C 3.528679 2.620494 3.616376 3.535681 4.504104 19 C 2.645494 1.657837 3.708615 3.235079 3.593525 20 H 4.187362 3.090809 3.833145 4.140167 5.028115 21 H 3.366154 2.175661 4.671795 4.232201 4.148583 22 O 3.125596 3.265381 4.972792 3.776728 4.053578 23 O 4.848237 4.601867 4.231978 4.109123 5.896275 6 7 8 9 10 6 H 0.000000 7 H 2.554380 0.000000 8 H 2.492488 1.814671 0.000000 9 C 3.433427 3.868453 3.310001 0.000000 10 C 3.910221 3.361798 3.001771 1.407287 0.000000 11 H 4.367090 2.477496 2.669387 3.422156 2.154818 12 H 2.555348 4.326406 3.877246 2.125604 3.381240 13 H 4.353564 4.967524 4.343101 1.102071 2.168463 14 H 5.010738 4.271432 3.952225 2.162066 1.103298 15 C 2.428006 3.964421 2.593188 3.721337 4.329754 16 O 3.299755 3.983248 2.308079 4.289977 4.518618 17 C 4.076742 4.364011 2.556388 3.817185 3.904749 18 C 3.902854 4.604955 2.995541 2.794966 3.271381 19 C 2.832901 4.257964 2.940447 2.514919 3.409484 20 H 4.745290 5.239354 3.744701 2.766048 3.173121 21 H 3.441079 5.226872 4.030130 3.020386 4.175298 22 O 2.343481 4.309219 3.310642 4.585992 5.261833 23 O 5.061599 4.854206 3.107649 4.720953 4.508012 11 12 13 14 15 11 H 0.000000 12 H 4.987393 0.000000 13 H 4.315110 2.465142 0.000000 14 H 2.497961 4.261732 2.468162 0.000000 15 C 5.021122 3.122533 4.400478 5.312757 0.000000 16 O 4.764455 4.270272 5.025692 5.400763 1.383039 17 C 4.341748 4.396954 4.402020 4.578465 2.277651 18 C 4.415000 3.388445 3.157250 3.916579 2.307881 19 C 4.701736 2.188808 2.979349 4.286480 1.532508 20 H 4.554896 3.795315 2.815062 3.529854 3.370779 21 H 5.704325 2.135369 3.147922 4.967743 2.206171 22 O 5.839859 3.494749 5.275127 6.304515 1.223990 23 O 4.518273 5.560072 5.297689 5.010868 3.386727 16 17 18 19 20 16 O 0.000000 17 C 1.441154 0.000000 18 C 2.327636 1.429105 0.000000 19 C 2.395315 2.354573 1.436165 0.000000 20 H 3.362626 2.215489 1.084417 2.248290 0.000000 21 H 3.253270 3.251455 2.181777 1.117334 2.724924 22 O 2.230786 3.421210 3.511249 2.521960 4.556548 23 O 2.234048 1.225070 2.479208 3.569860 2.932643 21 22 23 21 H 0.000000 22 O 2.859412 0.000000 23 O 4.451437 4.433347 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 -1.205209 -1.398231 0.665716 2 6 0 -1.042408 -1.027999 -0.796076 3 6 0 -2.056041 0.929424 1.036664 4 6 0 -1.174556 -0.150447 1.552512 5 1 0 -2.203066 -1.904153 0.775619 6 1 0 -0.426447 -2.131762 1.001586 7 1 0 -1.432911 -0.421142 2.609588 8 1 0 -0.125640 0.277971 1.563015 9 6 0 -1.931580 0.030772 -1.199878 10 6 0 -2.376723 1.003480 -0.285469 11 1 0 -2.374134 1.704190 1.752236 12 1 0 -1.184211 -1.945559 -1.431709 13 1 0 -2.164425 0.155305 -2.269848 14 1 0 -2.996104 1.834562 -0.663539 15 6 0 1.451548 -1.005022 -0.046653 16 8 0 1.963394 0.107213 0.596574 17 6 0 1.515679 1.270304 -0.127093 18 6 0 0.745027 0.834031 -1.248745 19 6 0 0.507792 -0.580588 -1.177034 20 1 0 0.276974 1.519093 -1.947013 21 1 0 0.686399 -1.170004 -2.109302 22 8 0 1.822344 -2.104589 0.342722 23 8 0 1.882062 2.328270 0.370166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1722647 0.8144451 0.6693778 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1993051590 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.012826 -0.000138 -0.011979 Ang= 2.01 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) = -0.251361931811E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 0.001277362 -0.012798232 -0.000398422 2 6 0.003421200 0.000525124 -0.003876754 3 6 -0.012866433 0.002292344 0.006743827 4 6 0.006070644 0.004221893 -0.002537107 5 1 -0.000576398 -0.000242518 0.001154337 6 1 -0.000089346 -0.000770674 -0.001236996 7 1 0.001004524 0.000510748 -0.000818795 8 1 -0.000271282 0.000207359 0.002768044 9 6 -0.005667375 0.001982143 -0.000864821 10 6 0.006797105 0.003985997 -0.003322074 11 1 0.000689653 -0.000056318 0.000381290 12 1 -0.000708127 0.000131169 0.000586991 13 1 0.001201270 0.001211676 0.000833700 14 1 0.000182924 0.000019789 -0.000026620 15 6 -0.000153371 0.003065736 0.002377730 16 8 -0.000006374 -0.000631040 -0.000760121 17 6 -0.006986784 0.000982517 -0.000463150 18 6 0.011961181 -0.004502473 0.000253030 19 6 -0.002862933 0.000123186 0.001925025 20 1 -0.002306665 0.001305741 -0.001658266 21 1 0.000383580 -0.000849642 -0.001516528 22 8 -0.000106721 0.000341672 -0.000009830 23 8 -0.000387634 -0.001056198 0.000465511 ------------------------------------------------------------------- Cartesian Forces: Max 0.012866433 RMS 0.003519175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008981868 RMS 0.001545133 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 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01747 0.00078 0.00967 0.01065 0.01278 Eigenvalues --- 0.01389 0.01495 0.01629 0.02329 0.02570 Eigenvalues --- 0.02763 0.03140 0.03247 0.03411 0.03565 Eigenvalues --- 0.04093 0.04165 0.04312 0.04497 0.04884 Eigenvalues --- 0.05070 0.05573 0.06299 0.06909 0.07215 Eigenvalues --- 0.08449 0.08747 0.09108 0.09714 0.10347 Eigenvalues --- 0.10746 0.12386 0.13014 0.13835 0.14203 Eigenvalues --- 0.16376 0.17329 0.18646 0.20894 0.27093 Eigenvalues --- 0.27964 0.29316 0.31581 0.32646 0.34990 Eigenvalues --- 0.36432 0.37381 0.37624 0.38106 0.39061 Eigenvalues --- 0.39444 0.40088 0.40522 0.41757 0.42010 Eigenvalues --- 0.43475 0.45567 0.47493 0.53085 0.61038 Eigenvalues --- 0.74202 1.34755 1.35957 Eigenvectors required to have negative eigenvalues: D83 D81 D82 D74 A39 1 -0.36029 -0.31670 -0.28335 0.27493 0.22900 D71 R11 D66 D64 D80 1 0.22058 0.19970 0.18739 0.15043 -0.13831 RFO step: Lambda0=5.691022152D-04 Lambda=-2.95467455D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.03900629 RMS(Int)= 0.00541182 Iteration 2 RMS(Cart)= 0.00879951 RMS(Int)= 0.00033531 Iteration 3 RMS(Cart)= 0.00001528 RMS(Int)= 0.00033513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86617 0.00247 0.00000 0.00630 0.00631 2.87248 R2 2.89339 -0.00898 0.00000 -0.01093 -0.01079 2.88260 R3 2.12437 -0.00011 0.00000 0.00000 0.00000 2.12437 R4 2.11898 -0.00090 0.00000 0.00105 0.00105 2.12002 R5 2.72191 -0.00457 0.00000 0.00501 0.00484 2.72676 R6 2.12630 -0.00001 0.00000 0.00004 0.00004 2.12634 R7 3.13286 0.00037 0.00000 -0.02625 -0.02582 3.10704 R8 2.80879 -0.00767 0.00000 -0.01178 -0.01155 2.79724 R9 2.57472 0.00642 0.00000 0.00624 0.00659 2.58131 R10 2.08169 0.00031 0.00000 0.00172 0.00172 2.08341 R11 6.83396 -0.00019 0.00000 -0.27253 -0.27307 6.56089 R12 2.11905 -0.00078 0.00000 -0.00033 -0.00033 2.11872 R13 2.14122 -0.00058 0.00000 -0.00022 -0.00022 2.14100 R14 2.65939 -0.00059 0.00000 -0.00458 -0.00443 2.65496 R15 2.08261 0.00012 0.00000 -0.00086 -0.00086 2.08175 R16 2.08493 0.00012 0.00000 0.00024 0.00024 2.08517 R17 2.61356 0.00094 0.00000 0.00175 0.00170 2.61527 R18 2.89602 0.00113 0.00000 0.00025 0.00026 2.89629 R19 2.31301 0.00024 0.00000 -0.00019 -0.00019 2.31282 R20 2.72339 0.00012 0.00000 -0.00013 -0.00016 2.72322 R21 2.70062 0.00423 0.00000 0.00362 0.00364 2.70426 R22 2.31505 0.00106 0.00000 0.00015 0.00015 2.31520 R23 2.71396 0.00212 0.00000 0.01399 0.01412 2.72808 R24 2.04925 -0.00009 0.00000 0.00076 0.00076 2.05001 R25 2.11146 -0.00009 0.00000 0.00005 0.00005 2.11150 A1 1.93599 0.00297 0.00000 0.00875 0.00815 1.94414 A2 1.87482 -0.00025 0.00000 0.00077 0.00102 1.87584 A3 1.95392 -0.00092 0.00000 -0.00710 -0.00706 1.94687 A4 1.90489 -0.00080 0.00000 0.00420 0.00416 1.90905 A5 1.92381 -0.00147 0.00000 -0.00671 -0.00632 1.91749 A6 1.86794 0.00040 0.00000 0.00027 0.00020 1.86813 A7 1.96423 -0.00082 0.00000 -0.00642 -0.00694 1.95729 A8 1.90908 0.00115 0.00000 -0.00393 -0.00371 1.90537 A9 1.96895 -0.00004 0.00000 -0.00110 -0.00111 1.96784 A10 1.94256 -0.00078 0.00000 -0.00110 -0.00098 1.94158 A11 1.89066 0.00115 0.00000 -0.00120 -0.00085 1.88981 A12 1.78044 -0.00065 0.00000 0.01579 0.01554 1.79598 A13 2.11280 0.00145 0.00000 0.02326 0.02137 2.13417 A14 2.04518 -0.00106 0.00000 -0.01020 -0.00875 2.03642 A15 1.30862 0.00193 0.00000 0.05029 0.05072 1.35933 A16 2.12252 -0.00027 0.00000 -0.01261 -0.01215 2.11037 A17 1.12685 0.00010 0.00000 0.02852 0.02847 1.15532 A18 2.28197 0.00005 0.00000 -0.08040 -0.08092 2.20105 A19 1.95973 -0.00067 0.00000 -0.00350 -0.00386 1.95586 A20 1.90926 -0.00038 0.00000 -0.00174 -0.00177 1.90749 A21 1.94541 -0.00043 0.00000 0.00708 0.00722 1.95263 A22 1.85201 0.00108 0.00000 0.00742 0.00766 1.85967 A23 1.87111 -0.00020 0.00000 -0.01016 -0.01034 1.86077 A24 2.11903 -0.00086 0.00000 -0.01375 -0.01427 2.10476 A25 2.07792 -0.00004 0.00000 0.00471 0.00486 2.08278 A26 2.07820 0.00106 0.00000 0.00699 0.00721 2.08541 A27 2.11590 -0.00170 0.00000 -0.00485 -0.00485 2.11105 A28 2.10087 0.00089 0.00000 -0.00020 -0.00030 2.10058 A29 2.06641 0.00081 0.00000 0.00506 0.00495 2.07136 A30 1.92648 -0.00027 0.00000 0.00174 0.00177 1.92825 A31 2.05148 0.00034 0.00000 -0.00173 -0.00175 2.04973 A32 2.30501 -0.00009 0.00000 -0.00003 -0.00005 2.30496 A33 1.87603 0.00109 0.00000 0.00289 0.00288 1.87891 A34 1.89153 -0.00018 0.00000 -0.00070 -0.00066 1.89088 A35 1.98257 -0.00052 0.00000 0.00413 0.00408 1.98665 A36 2.40907 0.00070 0.00000 -0.00348 -0.00353 2.40554 A37 1.48431 0.00215 0.00000 -0.00955 -0.00923 1.47508 A38 1.43688 -0.00108 0.00000 0.03264 0.03220 1.46907 A39 1.62678 0.00110 0.00000 -0.01325 -0.01333 1.61345 A40 1.92899 -0.00116 0.00000 -0.00036 -0.00043 1.92856 A41 2.14752 0.00090 0.00000 -0.00461 -0.00476 2.14276 A42 2.19335 0.00065 0.00000 0.00645 0.00661 2.19996 A43 1.90880 0.00116 0.00000 0.00572 0.00546 1.91426 A44 2.01724 -0.00118 0.00000 -0.01004 -0.00969 2.00756 A45 1.77097 -0.00033 0.00000 0.01231 0.01230 1.78327 A46 1.78023 0.00086 0.00000 -0.00222 -0.00226 1.77797 A47 1.95077 -0.00086 0.00000 -0.00333 -0.00337 1.94739 A48 2.03928 0.00038 0.00000 -0.00237 -0.00244 2.03684 A49 3.90514 -0.00109 0.00000 0.00358 0.00336 3.90849 A50 2.16680 -0.00001 0.00000 0.00352 0.00358 2.17038 D1 -0.86249 -0.00105 0.00000 -0.03163 -0.03145 -0.89394 D2 -3.03125 -0.00031 0.00000 -0.02275 -0.02262 -3.05387 D3 1.28343 -0.00019 0.00000 -0.03902 -0.03872 1.24471 D4 1.21798 -0.00047 0.00000 -0.02104 -0.02101 1.19697 D5 -0.95078 0.00026 0.00000 -0.01216 -0.01218 -0.96296 D6 -2.91929 0.00038 0.00000 -0.02843 -0.02828 -2.94757 D7 -3.01945 -0.00066 0.00000 -0.02421 -0.02408 -3.04353 D8 1.09497 0.00008 0.00000 -0.01533 -0.01525 1.07972 D9 -0.87354 0.00020 0.00000 -0.03160 -0.03136 -0.90489 D10 0.82951 -0.00018 0.00000 -0.04150 -0.04127 0.78824 D11 -1.22177 -0.00086 0.00000 -0.04746 -0.04728 -1.26905 D12 -1.23280 -0.00115 0.00000 -0.05029 -0.05010 -1.28290 D13 2.99910 -0.00184 0.00000 -0.05624 -0.05610 2.94300 D14 3.00364 -0.00031 0.00000 -0.04922 -0.04912 2.95452 D15 0.95236 -0.00100 0.00000 -0.05518 -0.05512 0.89724 D16 0.50126 -0.00107 0.00000 0.05504 0.05485 0.55611 D17 -2.77751 0.00038 0.00000 0.03820 0.03799 -2.73952 D18 2.65143 -0.00075 0.00000 0.04434 0.04422 2.69565 D19 -0.62733 0.00070 0.00000 0.02749 0.02736 -0.59998 D20 -1.68792 -0.00130 0.00000 0.06186 0.06173 -1.62618 D21 1.31650 0.00016 0.00000 0.04502 0.04487 1.36137 D22 0.25743 0.00271 0.00000 0.03001 0.03018 0.28761 D23 -1.73864 0.00154 0.00000 0.03494 0.03514 -1.70349 D24 2.32031 0.00205 0.00000 0.03485 0.03501 2.35532 D25 2.44383 0.00248 0.00000 0.02004 0.01982 2.46365 D26 0.44776 0.00131 0.00000 0.02497 0.02478 0.47254 D27 -1.77648 0.00182 0.00000 0.02488 0.02465 -1.75183 D28 -1.78864 0.00175 0.00000 0.02594 0.02595 -1.76269 D29 2.49847 0.00058 0.00000 0.03087 0.03092 2.52939 D30 0.27424 0.00109 0.00000 0.03078 0.03078 0.30502 D31 -0.43743 0.00151 0.00000 0.08498 0.08533 -0.35210 D32 -2.60423 0.00153 0.00000 0.08146 0.08175 -2.52248 D33 1.64762 0.00136 0.00000 0.08559 0.08584 1.73346 D34 2.78171 -0.00020 0.00000 0.07908 0.07896 2.86067 D35 0.61490 -0.00019 0.00000 0.07556 0.07538 0.69029 D36 -1.41643 -0.00036 0.00000 0.07970 0.07947 -1.33696 D37 -1.25951 0.00064 0.00000 0.01015 0.01031 -1.24920 D38 2.85688 0.00065 0.00000 0.00663 0.00673 2.86361 D39 0.82554 0.00049 0.00000 0.01076 0.01082 0.83636 D40 0.04659 -0.00158 0.00000 -0.05829 -0.05878 -0.01219 D41 -3.09514 -0.00147 0.00000 -0.03684 -0.03738 -3.13252 D42 3.10718 0.00018 0.00000 -0.05193 -0.05191 3.05527 D43 -0.03455 0.00030 0.00000 -0.03047 -0.03051 -0.06506 D44 0.94683 0.00003 0.00000 0.02929 0.02941 0.97624 D45 -2.19490 0.00015 0.00000 0.05074 0.05081 -2.14409 D46 -1.15029 0.00081 0.00000 -0.01242 -0.01138 -1.16167 D47 0.79602 -0.00060 0.00000 -0.01585 -0.01497 0.78106 D48 2.98770 -0.00005 0.00000 -0.00858 -0.00762 2.98008 D49 2.75963 0.00071 0.00000 0.02813 0.02725 2.78688 D50 -1.57724 -0.00070 0.00000 0.02470 0.02366 -1.55358 D51 0.61444 -0.00015 0.00000 0.03198 0.03101 0.64544 D52 0.82446 0.00100 0.00000 0.00930 0.00910 0.83357 D53 2.77078 -0.00041 0.00000 0.00587 0.00551 2.77630 D54 -1.32072 0.00014 0.00000 0.01314 0.01286 -1.30787 D55 -0.07822 0.00040 0.00000 -0.01658 -0.01687 -0.09510 D56 3.06350 0.00029 0.00000 -0.03763 -0.03792 3.02558 D57 -3.08262 -0.00096 0.00000 0.00044 0.00020 -3.08242 D58 0.05910 -0.00108 0.00000 -0.02061 -0.02084 0.03826 D59 -0.09712 0.00048 0.00000 0.00055 0.00052 -0.09660 D60 3.02462 -0.00029 0.00000 -0.00049 -0.00053 3.02409 D61 -1.96633 -0.00084 0.00000 0.00549 0.00533 -1.96100 D62 0.17799 -0.00118 0.00000 -0.00468 -0.00458 0.17340 D63 2.36993 -0.00064 0.00000 -0.01078 -0.01080 2.35913 D64 1.19898 0.00008 0.00000 0.00675 0.00661 1.20559 D65 -2.93990 -0.00026 0.00000 -0.00341 -0.00331 -2.94320 D66 -0.74796 0.00027 0.00000 -0.00952 -0.00952 -0.75747 D67 -0.02537 0.00050 0.00000 0.00307 0.00303 -0.02234 D68 3.11261 -0.00008 0.00000 -0.00687 -0.00698 3.10563 D69 1.54097 -0.00159 0.00000 0.02497 0.02474 1.56571 D70 0.14665 -0.00146 0.00000 -0.00652 -0.00642 0.14023 D71 3.12237 0.00105 0.00000 0.00329 0.00327 3.12564 D72 -1.59567 -0.00079 0.00000 0.03856 0.03835 -1.55732 D73 -2.98999 -0.00066 0.00000 0.00707 0.00719 -2.98280 D74 -0.01427 0.00184 0.00000 0.01688 0.01688 0.00262 D75 0.45053 0.00086 0.00000 0.00439 0.00405 0.45458 D76 -1.61818 -0.00053 0.00000 0.00394 0.00372 -1.61446 D77 2.53262 -0.00030 0.00000 0.01110 0.01097 2.54359 D78 1.87733 0.00298 0.00000 0.00709 0.00686 1.88419 D79 -0.19138 0.00159 0.00000 0.00663 0.00653 -0.18485 D80 -2.32376 0.00183 0.00000 0.01379 0.01377 -2.30999 D81 -1.09306 0.00038 0.00000 -0.00173 -0.00187 -1.09493 D82 3.12142 -0.00101 0.00000 -0.00218 -0.00220 3.11922 D83 0.98903 -0.00078 0.00000 0.00497 0.00505 0.99408 Item Value Threshold Converged? Maximum Force 0.008982 0.000450 NO RMS Force 0.001545 0.000300 NO Maximum Displacement 0.276553 0.001800 NO RMS Displacement 0.044784 0.001200 NO Predicted change in Energy=-1.323113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551987 0.823832 1.250047 2 6 0 1.531578 1.271774 -0.202361 3 6 0 2.367436 -1.377585 0.411564 4 6 0 1.464487 -0.694701 1.365219 5 1 0 2.520463 1.176782 1.698640 6 1 0 0.724214 1.299158 1.839492 7 1 0 1.654852 -1.014403 2.422852 8 1 0 0.412630 -1.029444 1.109949 9 6 0 2.507735 0.571231 -1.001376 10 6 0 2.856933 -0.756315 -0.702120 11 1 0 2.576069 -2.442976 0.603672 12 1 0 1.690307 2.384796 -0.248012 13 1 0 2.871140 1.030299 -1.934516 14 1 0 3.521361 -1.298499 -1.396470 15 6 0 -1.010148 0.890960 0.177269 16 8 0 -1.522422 -0.393839 0.130861 17 6 0 -0.950077 -1.051344 -1.016651 18 6 0 -0.095125 -0.121130 -1.688676 19 6 0 0.057542 1.082005 -0.905575 20 1 0 0.467899 -0.378789 -2.579432 21 1 0 -0.072948 2.051946 -1.444723 22 8 0 -1.474790 1.653516 1.014240 23 8 0 -1.299532 -2.218718 -1.143597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520052 0.000000 3 C 2.492840 2.845113 0.000000 4 C 1.525407 2.515717 1.480238 0.000000 5 H 1.124168 2.144929 2.864398 2.174558 0.000000 6 H 1.121868 2.195848 3.450233 2.179086 1.805914 7 H 2.182925 3.483324 2.164476 1.121177 2.464763 8 H 2.179999 2.875727 2.104807 1.132969 3.107563 9 C 2.458895 1.442937 2.411217 2.879534 2.767118 10 C 2.830319 2.473756 1.365971 2.493309 3.100600 11 H 3.484046 3.942083 1.102493 2.207268 3.782155 12 H 2.167930 1.125210 3.879312 3.483793 2.436783 13 H 3.453148 2.202975 3.399370 3.980269 3.652979 14 H 3.922598 3.462865 2.146342 3.496030 4.087606 15 C 2.778470 2.597981 4.075446 3.170073 3.855058 16 O 3.491030 3.494598 4.022131 3.245887 4.611908 17 C 3.861934 3.495505 3.626586 3.410369 4.937813 18 C 3.498861 2.606813 3.471872 3.476729 4.472112 19 C 2.635664 1.644173 3.622161 3.208221 3.585651 20 H 4.157698 3.083219 3.681289 4.080840 4.993468 21 H 3.377938 2.174083 4.600321 4.219425 4.168024 22 O 3.147278 3.265592 4.930871 3.778447 4.081387 23 O 4.808097 4.591801 4.070956 4.031945 5.848084 6 7 8 9 10 6 H 0.000000 7 H 2.561047 0.000000 8 H 2.460021 1.807500 0.000000 9 C 3.432397 3.868718 3.377768 0.000000 10 C 3.902979 3.358133 3.054965 1.404945 0.000000 11 H 4.354329 2.489754 2.633412 3.415595 2.151465 12 H 2.543544 4.323115 3.890186 2.127150 3.381391 13 H 4.350254 4.964556 4.422169 1.101616 2.170481 14 H 5.004328 4.260491 4.002341 2.163198 1.103427 15 C 2.436724 3.971811 2.565568 3.723832 4.294316 16 O 3.291357 3.966534 2.259874 4.295984 4.472582 17 C 4.060254 4.314766 2.525842 3.819613 3.831357 18 C 3.890566 4.556865 2.985825 2.779680 3.176696 19 C 2.833196 4.245557 2.940517 2.504698 3.355205 20 H 4.733719 5.180319 3.746724 2.748405 3.061749 21 H 3.462402 5.229334 4.032009 3.008155 4.125771 22 O 2.375338 4.347027 3.281735 4.592880 5.245665 23 O 5.036846 4.785219 3.069909 4.722215 4.428287 11 12 13 14 15 11 H 0.000000 12 H 4.981699 0.000000 13 H 4.311972 2.464412 0.000000 14 H 2.490777 4.270642 2.477010 0.000000 15 C 4.915068 3.115263 4.420797 5.273040 0.000000 16 O 4.606532 4.264502 5.059381 5.347045 1.383939 17 C 4.122595 4.401078 4.447181 4.494342 2.280701 18 C 4.216764 3.397491 3.191388 3.814519 2.311567 19 C 4.587624 2.189880 2.996286 4.231527 1.532648 20 H 4.340207 3.816701 2.859548 3.401307 3.375838 21 H 5.605134 2.156843 3.154570 4.913946 2.203881 22 O 5.775748 3.485095 5.288731 6.283903 1.223889 23 O 4.257173 5.561793 5.345668 4.914443 3.390947 16 17 18 19 20 16 O 0.000000 17 C 1.441067 0.000000 18 C 2.328575 1.431034 0.000000 19 C 2.397624 2.361951 1.443638 0.000000 20 H 3.362631 2.214785 1.084818 2.259228 0.000000 21 H 3.250431 3.253154 2.186839 1.117360 2.736522 22 O 2.230312 3.422880 3.515480 2.521974 4.562760 23 O 2.236985 1.225151 2.479431 3.576741 2.927588 21 22 23 21 H 0.000000 22 O 2.858393 0.000000 23 O 4.453510 4.436346 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 -1.179372 -1.383202 0.737711 2 6 0 -1.050927 -1.074784 -0.745171 3 6 0 -1.947515 0.971956 1.015980 4 6 0 -1.111071 -0.112137 1.578302 5 1 0 -2.175232 -1.880771 0.894050 6 1 0 -0.393043 -2.107644 1.077503 7 1 0 -1.379599 -0.337345 2.643296 8 1 0 -0.045891 0.273772 1.587447 9 6 0 -1.971683 -0.047770 -1.168864 10 6 0 -2.350892 0.979848 -0.289050 11 1 0 -2.176949 1.817779 1.684885 12 1 0 -1.198134 -2.022408 -1.333758 13 1 0 -2.263484 0.011315 -2.229486 14 1 0 -2.967195 1.808743 -0.677190 15 6 0 1.453991 -0.997957 -0.060339 16 8 0 1.959258 0.134274 0.554516 17 6 0 1.466732 1.280201 -0.167246 18 6 0 0.669117 0.815013 -1.260530 19 6 0 0.468703 -0.611710 -1.168956 20 1 0 0.170137 1.486746 -1.950909 21 1 0 0.644607 -1.204212 -2.099811 22 8 0 1.862275 -2.082832 0.332414 23 8 0 1.816252 2.353218 0.309688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1707176 0.8342683 0.6795324 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.4438622961 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 0.012994 -0.010833 -0.004453 Ang= 2.00 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) = -0.264752159916E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 -0.000113852 -0.007382633 -0.000372038 2 6 0.002032524 0.001548140 -0.001887654 3 6 -0.009472488 -0.001872883 0.004038855 4 6 0.004258131 0.004583897 -0.003042245 5 1 -0.000589215 -0.000360212 0.000846154 6 1 -0.000053597 -0.000095942 -0.001246538 7 1 0.001833711 -0.000120607 -0.000514246 8 1 -0.000366237 -0.000753512 0.002316108 9 6 -0.004386527 0.000072041 -0.001442165 10 6 0.005215281 0.004664037 -0.002410264 11 1 0.001278626 -0.000333781 0.000621757 12 1 -0.000874865 0.000155924 0.000666494 13 1 0.001299682 0.001179651 0.001128293 14 1 0.000070704 0.000090079 0.000287982 15 6 -0.000447214 0.002673006 0.001336881 16 8 -0.000312364 -0.000709329 -0.001192366 17 6 -0.004512716 0.004591660 -0.001635049 18 6 0.010007198 -0.004350360 0.003710504 19 6 -0.002009412 -0.003860489 0.000599079 20 1 -0.002221655 0.002067899 -0.001045449 21 1 0.000176483 -0.000905879 -0.001691938 22 8 0.000166798 0.000272479 0.000129199 23 8 -0.000978996 -0.001153184 0.000798646 ------------------------------------------------------------------- Cartesian Forces: Max 0.010007198 RMS 0.002806675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004957007 RMS 0.001137935 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 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00187 0.00011 0.01010 0.01077 0.01217 Eigenvalues --- 0.01327 0.01466 0.01647 0.02351 0.02558 Eigenvalues --- 0.02669 0.03086 0.03256 0.03444 0.03525 Eigenvalues --- 0.04092 0.04208 0.04319 0.04443 0.04885 Eigenvalues --- 0.05069 0.05629 0.06335 0.06946 0.07373 Eigenvalues --- 0.08458 0.08760 0.09133 0.09771 0.10322 Eigenvalues --- 0.10745 0.12470 0.13346 0.13865 0.14328 Eigenvalues --- 0.16451 0.17394 0.18789 0.20950 0.27134 Eigenvalues --- 0.28097 0.29343 0.31642 0.32678 0.35082 Eigenvalues --- 0.36534 0.37399 0.37657 0.38139 0.39114 Eigenvalues --- 0.39457 0.40125 0.40548 0.41783 0.42046 Eigenvalues --- 0.43498 0.45712 0.47675 0.53413 0.61309 Eigenvalues --- 0.74675 1.34756 1.35965 Eigenvectors required to have negative eigenvalues: D83 R11 D81 D82 D74 1 0.33364 -0.29640 0.26284 0.22819 -0.21652 D80 D66 D71 A39 D6 1 0.19412 -0.17805 -0.17570 -0.16276 -0.13749 RFO step: Lambda0=1.058315004D-03 Lambda=-3.47721861D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.03521328 RMS(Int)= 0.00557488 Iteration 2 RMS(Cart)= 0.00907510 RMS(Int)= 0.00025995 Iteration 3 RMS(Cart)= 0.00001586 RMS(Int)= 0.00025968 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87248 0.00089 0.00000 0.00232 0.00239 2.87487 R2 2.88260 -0.00484 0.00000 0.00100 0.00108 2.88368 R3 2.12437 -0.00028 0.00000 -0.00057 -0.00057 2.12380 R4 2.12002 -0.00066 0.00000 0.00030 0.00030 2.12032 R5 2.72676 -0.00259 0.00000 0.01247 0.01217 2.73892 R6 2.12634 0.00000 0.00000 0.00025 0.00025 2.12659 R7 3.10704 -0.00040 0.00000 -0.04652 -0.04601 3.06103 R8 2.79724 -0.00458 0.00000 -0.00252 -0.00236 2.79489 R9 2.58131 0.00496 0.00000 0.00185 0.00212 2.58343 R10 2.08341 0.00067 0.00000 0.00129 0.00129 2.08470 R11 6.56089 0.00027 0.00000 -0.27535 -0.27585 6.28504 R12 2.11872 -0.00014 0.00000 0.00056 0.00056 2.11928 R13 2.14100 0.00004 0.00000 -0.00220 -0.00220 2.13880 R14 2.65496 -0.00102 0.00000 -0.00495 -0.00501 2.64995 R15 2.08175 -0.00004 0.00000 -0.00116 -0.00116 2.08060 R16 2.08517 -0.00018 0.00000 0.00034 0.00034 2.08552 R17 2.61527 -0.00016 0.00000 -0.00020 -0.00032 2.61494 R18 2.89629 0.00045 0.00000 0.00527 0.00526 2.90154 R19 2.31282 0.00019 0.00000 -0.00008 -0.00008 2.31273 R20 2.72322 -0.00072 0.00000 -0.00238 -0.00244 2.72078 R21 2.70426 0.00119 0.00000 -0.00590 -0.00581 2.69845 R22 2.31520 0.00130 0.00000 0.00065 0.00065 2.31585 R23 2.72808 -0.00117 0.00000 0.00545 0.00593 2.73401 R24 2.05001 -0.00079 0.00000 0.00075 0.00075 2.05076 R25 2.11150 0.00001 0.00000 0.00247 0.00247 2.11397 A1 1.94414 0.00142 0.00000 -0.00209 -0.00257 1.94157 A2 1.87584 0.00000 0.00000 0.00250 0.00266 1.87849 A3 1.94687 -0.00075 0.00000 -0.00440 -0.00429 1.94257 A4 1.90905 -0.00076 0.00000 -0.00245 -0.00236 1.90668 A5 1.91749 -0.00018 0.00000 0.00331 0.00351 1.92099 A6 1.86813 0.00022 0.00000 0.00331 0.00325 1.87139 A7 1.95729 -0.00050 0.00000 -0.01482 -0.01537 1.94192 A8 1.90537 0.00073 0.00000 -0.00088 -0.00074 1.90463 A9 1.96784 0.00025 0.00000 -0.00238 -0.00241 1.96543 A10 1.94158 -0.00044 0.00000 -0.00006 -0.00005 1.94153 A11 1.88981 0.00047 0.00000 0.00080 0.00111 1.89092 A12 1.79598 -0.00052 0.00000 0.02026 0.02010 1.81608 A13 2.13417 -0.00018 0.00000 0.00150 0.00015 2.13432 A14 2.03642 -0.00009 0.00000 0.00345 0.00417 2.04059 A15 1.35933 0.00067 0.00000 0.03183 0.03215 1.39148 A16 2.11037 0.00037 0.00000 -0.00353 -0.00312 2.10724 A17 1.15532 -0.00023 0.00000 0.02667 0.02705 1.18237 A18 2.20105 0.00079 0.00000 -0.05370 -0.05376 2.14728 A19 1.95586 0.00058 0.00000 0.00472 0.00454 1.96040 A20 1.90749 -0.00010 0.00000 0.00282 0.00272 1.91021 A21 1.95263 -0.00186 0.00000 -0.00616 -0.00608 1.94655 A22 1.85967 0.00020 0.00000 0.00165 0.00173 1.86139 A23 1.86077 0.00043 0.00000 0.00324 0.00318 1.86395 A24 2.10476 0.00008 0.00000 -0.00832 -0.00888 2.09588 A25 2.08278 -0.00048 0.00000 0.00135 0.00160 2.08438 A26 2.08541 0.00055 0.00000 0.00601 0.00629 2.09170 A27 2.11105 -0.00098 0.00000 0.00240 0.00246 2.11351 A28 2.10058 0.00040 0.00000 -0.00424 -0.00431 2.09627 A29 2.07136 0.00057 0.00000 0.00158 0.00149 2.07286 A30 1.92825 -0.00039 0.00000 0.00322 0.00322 1.93147 A31 2.04973 0.00047 0.00000 -0.00122 -0.00123 2.04849 A32 2.30496 -0.00010 0.00000 -0.00187 -0.00188 2.30308 A33 1.87891 0.00001 0.00000 -0.00035 -0.00040 1.87851 A34 1.89088 0.00060 0.00000 0.00226 0.00241 1.89329 A35 1.98665 -0.00159 0.00000 -0.00006 -0.00014 1.98651 A36 2.40554 0.00099 0.00000 -0.00225 -0.00234 2.40320 A37 1.47508 0.00265 0.00000 0.01194 0.01215 1.48723 A38 1.46907 -0.00019 0.00000 0.03580 0.03555 1.50462 A39 1.61345 0.00018 0.00000 -0.04687 -0.04706 1.56639 A40 1.92856 -0.00084 0.00000 0.00470 0.00430 1.93286 A41 2.14276 0.00123 0.00000 -0.01462 -0.01473 2.12802 A42 2.19996 0.00004 0.00000 0.00911 0.00960 2.20957 A43 1.91426 0.00085 0.00000 0.01137 0.01104 1.92530 A44 2.00756 -0.00038 0.00000 -0.00522 -0.00470 2.00285 A45 1.78327 -0.00047 0.00000 0.02331 0.02338 1.80665 A46 1.77797 0.00096 0.00000 -0.00447 -0.00455 1.77342 A47 1.94739 -0.00094 0.00000 -0.02011 -0.02027 1.92712 A48 2.03684 0.00000 0.00000 -0.00570 -0.00603 2.03081 A49 3.90849 -0.00127 0.00000 -0.00144 -0.00154 3.90695 A50 2.17038 0.00002 0.00000 -0.00880 -0.00867 2.16171 D1 -0.89394 -0.00016 0.00000 -0.03632 -0.03634 -0.93028 D2 -3.05387 0.00022 0.00000 -0.02538 -0.02532 -3.07919 D3 1.24471 0.00027 0.00000 -0.04827 -0.04810 1.19660 D4 1.19697 -0.00025 0.00000 -0.03896 -0.03907 1.15791 D5 -0.96296 0.00013 0.00000 -0.02803 -0.02805 -0.99101 D6 -2.94757 0.00018 0.00000 -0.05092 -0.05083 -2.99840 D7 -3.04353 -0.00040 0.00000 -0.03589 -0.03592 -3.07945 D8 1.07972 -0.00003 0.00000 -0.02496 -0.02490 1.05482 D9 -0.90489 0.00003 0.00000 -0.04784 -0.04768 -0.95257 D10 0.78824 -0.00040 0.00000 -0.01804 -0.01801 0.77023 D11 -1.26905 -0.00093 0.00000 -0.02479 -0.02472 -1.29377 D12 -1.28290 -0.00079 0.00000 -0.01828 -0.01822 -1.30111 D13 2.94300 -0.00133 0.00000 -0.02503 -0.02493 2.91807 D14 2.95452 -0.00050 0.00000 -0.02278 -0.02281 2.93171 D15 0.89724 -0.00104 0.00000 -0.02953 -0.02952 0.86772 D16 0.55611 -0.00054 0.00000 0.05544 0.05543 0.61153 D17 -2.73952 0.00066 0.00000 0.04886 0.04881 -2.69071 D18 2.69565 -0.00027 0.00000 0.04357 0.04351 2.73916 D19 -0.59998 0.00093 0.00000 0.03699 0.03689 -0.56308 D20 -1.62618 -0.00086 0.00000 0.06812 0.06812 -1.55807 D21 1.36137 0.00034 0.00000 0.06153 0.06150 1.42287 D22 0.28761 0.00268 0.00000 0.03439 0.03455 0.32216 D23 -1.70349 0.00114 0.00000 0.03551 0.03571 -1.66778 D24 2.35532 0.00173 0.00000 0.02848 0.02864 2.38396 D25 2.46365 0.00256 0.00000 0.01427 0.01402 2.47767 D26 0.47254 0.00102 0.00000 0.01539 0.01519 0.48773 D27 -1.75183 0.00161 0.00000 0.00836 0.00812 -1.74371 D28 -1.76269 0.00201 0.00000 0.02457 0.02458 -1.73810 D29 2.52939 0.00046 0.00000 0.02569 0.02575 2.55514 D30 0.30502 0.00106 0.00000 0.01866 0.01868 0.32370 D31 -0.35210 0.00133 0.00000 0.06440 0.06447 -0.28763 D32 -2.52248 0.00131 0.00000 0.07320 0.07314 -2.44934 D33 1.73346 0.00166 0.00000 0.07159 0.07152 1.80498 D34 2.86067 -0.00034 0.00000 0.04188 0.04190 2.90257 D35 0.69029 -0.00035 0.00000 0.05067 0.05057 0.74086 D36 -1.33696 0.00000 0.00000 0.04907 0.04895 -1.28801 D37 -1.24920 0.00085 0.00000 -0.00339 -0.00292 -1.25211 D38 2.86361 0.00083 0.00000 0.00541 0.00575 2.86936 D39 0.83636 0.00118 0.00000 0.00380 0.00413 0.84049 D40 -0.01219 -0.00132 0.00000 -0.04998 -0.05006 -0.06225 D41 -3.13252 -0.00126 0.00000 -0.03556 -0.03552 3.11515 D42 3.05527 0.00039 0.00000 -0.02622 -0.02635 3.02892 D43 -0.06506 0.00046 0.00000 -0.01180 -0.01181 -0.07686 D44 0.97624 -0.00037 0.00000 0.02471 0.02419 1.00043 D45 -2.14409 -0.00030 0.00000 0.03913 0.03873 -2.10536 D46 -1.16167 0.00063 0.00000 -0.01211 -0.01176 -1.17343 D47 0.78106 -0.00058 0.00000 -0.01421 -0.01352 0.76754 D48 2.98008 -0.00056 0.00000 -0.00136 -0.00097 2.97911 D49 2.78688 0.00125 0.00000 0.03112 0.03027 2.81715 D50 -1.55358 0.00004 0.00000 0.02902 0.02851 -1.52507 D51 0.64544 0.00006 0.00000 0.04187 0.04106 0.68650 D52 0.83357 0.00107 0.00000 0.00952 0.00931 0.84287 D53 2.77630 -0.00014 0.00000 0.00742 0.00755 2.78385 D54 -1.30787 -0.00012 0.00000 0.02027 0.02009 -1.28777 D55 -0.09510 0.00027 0.00000 -0.01576 -0.01581 -0.11090 D56 3.02558 0.00020 0.00000 -0.03002 -0.03023 2.99535 D57 -3.08242 -0.00084 0.00000 -0.00876 -0.00874 -3.09117 D58 0.03826 -0.00091 0.00000 -0.02301 -0.02317 0.01509 D59 -0.09660 0.00041 0.00000 0.01254 0.01255 -0.08405 D60 3.02409 -0.00049 0.00000 0.01800 0.01800 3.04209 D61 -1.96100 -0.00165 0.00000 -0.02010 -0.02037 -1.98137 D62 0.17340 -0.00115 0.00000 -0.02326 -0.02316 0.15024 D63 2.35913 -0.00105 0.00000 -0.04373 -0.04360 2.31553 D64 1.20559 -0.00057 0.00000 -0.02665 -0.02691 1.17868 D65 -2.94320 -0.00007 0.00000 -0.02981 -0.02970 -2.97290 D66 -0.75747 0.00002 0.00000 -0.05028 -0.05014 -0.80761 D67 -0.02234 0.00068 0.00000 0.00289 0.00287 -0.01947 D68 3.10563 0.00039 0.00000 -0.00020 -0.00025 3.10538 D69 1.56571 -0.00059 0.00000 0.02444 0.02431 1.59002 D70 0.14023 -0.00155 0.00000 -0.01813 -0.01814 0.12208 D71 3.12564 0.00120 0.00000 -0.02230 -0.02226 3.10338 D72 -1.55732 -0.00017 0.00000 0.02860 0.02849 -1.52883 D73 -2.98280 -0.00112 0.00000 -0.01397 -0.01396 -2.99676 D74 0.00262 0.00162 0.00000 -0.01814 -0.01808 -0.01546 D75 0.45458 0.00021 0.00000 0.00667 0.00622 0.46080 D76 -1.61446 -0.00126 0.00000 -0.00161 -0.00187 -1.61633 D77 2.54359 -0.00076 0.00000 0.02996 0.02977 2.57335 D78 1.88419 0.00312 0.00000 0.03286 0.03261 1.91680 D79 -0.18485 0.00166 0.00000 0.02458 0.02452 -0.16033 D80 -2.30999 0.00215 0.00000 0.05615 0.05615 -2.25384 D81 -1.09493 0.00013 0.00000 0.03983 0.03967 -1.05525 D82 3.11922 -0.00133 0.00000 0.03155 0.03159 -3.13238 D83 0.99408 -0.00084 0.00000 0.06312 0.06322 1.05730 Item Value Threshold Converged? Maximum Force 0.004957 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.217234 0.001800 NO RMS Displacement 0.041091 0.001200 NO Predicted change in Energy=-9.792261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555458 0.833440 1.248055 2 6 0 1.525473 1.293797 -0.201624 3 6 0 2.300856 -1.378471 0.363579 4 6 0 1.442576 -0.685042 1.348427 5 1 0 2.535450 1.162019 1.689329 6 1 0 0.741375 1.320415 1.847277 7 1 0 1.668221 -1.015785 2.395992 8 1 0 0.377685 -0.999094 1.128512 9 6 0 2.523517 0.602612 -0.993369 10 6 0 2.831548 -0.738137 -0.721448 11 1 0 2.461113 -2.459474 0.514388 12 1 0 1.676598 2.408361 -0.237772 13 1 0 2.924335 1.084163 -1.898721 14 1 0 3.487919 -1.284570 -1.420404 15 6 0 -1.004257 0.886366 0.175923 16 8 0 -1.518846 -0.397511 0.135053 17 6 0 -0.921704 -1.071089 -0.988631 18 6 0 -0.046805 -0.157516 -1.651204 19 6 0 0.079333 1.070209 -0.896263 20 1 0 0.545428 -0.451707 -2.511668 21 1 0 -0.088683 2.020573 -1.461943 22 8 0 -1.473948 1.654660 1.004724 23 8 0 -1.271049 -2.239663 -1.107915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521315 0.000000 3 C 2.496090 2.839312 0.000000 4 C 1.525977 2.515022 1.478990 0.000000 5 H 1.123865 2.147818 2.875194 2.173069 0.000000 6 H 1.122026 2.193972 3.452147 2.182291 1.807966 7 H 2.179474 3.478815 2.159275 1.121472 2.448324 8 H 2.181655 2.888604 2.104194 1.131805 3.104977 9 C 2.452428 1.449375 2.411551 2.882793 2.740428 10 C 2.824394 2.470790 1.367094 2.493280 3.083847 11 H 3.493102 3.933846 1.103174 2.209445 3.808048 12 H 2.168579 1.125343 3.884767 3.484241 2.450452 13 H 3.440768 2.209275 3.401661 3.983675 3.609902 14 H 3.916765 3.461878 2.144886 3.494179 4.069821 15 C 2.775682 2.589996 4.011044 3.135455 3.859522 16 O 3.493617 3.498822 3.950270 3.213249 4.613592 17 C 3.842698 3.492957 3.508255 3.346744 4.910210 18 C 3.457592 2.584503 3.325897 3.390328 4.423616 19 C 2.614021 1.619826 3.538135 3.158792 3.567384 20 H 4.099669 3.056727 3.493919 3.969843 4.920638 21 H 3.384756 2.173041 4.538274 4.190857 4.189714 22 O 3.148160 3.253002 4.884679 3.754790 4.097152 23 O 4.794131 4.596438 3.957960 3.976709 5.821121 6 7 8 9 10 6 H 0.000000 7 H 2.572540 0.000000 8 H 2.455405 1.808941 0.000000 9 C 3.429364 3.852078 3.416495 0.000000 10 C 3.899334 3.338989 3.084136 1.402295 0.000000 11 H 4.361382 2.500670 2.617352 3.413737 2.151166 12 H 2.530948 4.319902 3.894182 2.132821 3.386488 13 H 4.342076 4.942890 4.470965 1.101004 2.171488 14 H 5.000719 4.236558 4.031381 2.161918 1.103609 15 C 2.455413 3.960937 2.524312 3.727325 4.261184 16 O 3.315355 3.956199 2.223892 4.314427 4.446971 17 C 4.065403 4.262212 2.485134 3.830254 3.777453 18 C 3.878773 4.478586 2.935178 2.759909 3.080014 19 C 2.833357 4.208905 2.910454 2.490404 3.297782 20 H 4.709481 5.065963 3.684927 2.707334 2.917752 21 H 3.482837 5.214388 4.005789 3.008947 4.084919 22 O 2.393590 4.352026 3.238253 4.591177 5.219429 23 O 5.045509 4.734400 3.042850 4.742402 4.385800 11 12 13 14 15 11 H 0.000000 12 H 4.987688 0.000000 13 H 4.312196 2.463554 0.000000 14 H 2.485589 4.279865 2.481393 0.000000 15 C 4.828872 3.110401 4.447146 5.238404 0.000000 16 O 4.498407 4.268815 5.106217 5.317333 1.383768 17 C 3.953497 4.406987 4.501710 4.435852 2.279174 18 C 4.034657 3.398769 3.229660 3.717230 2.311882 19 C 4.485697 2.185295 3.016481 4.175904 1.535431 20 H 4.105849 3.824936 2.897205 3.246963 3.378626 21 H 5.520704 2.182932 3.185266 4.870091 2.192557 22 O 5.714126 3.469553 5.300976 6.256233 1.223844 23 O 4.075441 5.572243 5.410586 4.863911 3.389908 16 17 18 19 20 16 O 0.000000 17 C 1.439775 0.000000 18 C 2.327062 1.427959 0.000000 19 C 2.402497 2.365537 1.446775 0.000000 20 H 3.356978 2.203578 1.085213 2.267821 0.000000 21 H 3.231547 3.236715 2.186698 1.118667 2.759745 22 O 2.229294 3.421717 3.517766 2.523492 4.569429 23 O 2.236044 1.225494 2.475736 3.581002 2.909794 21 22 23 21 H 0.000000 22 O 2.852594 0.000000 23 O 4.435418 4.435105 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 -1.169401 -1.366696 0.788218 2 6 0 -1.067747 -1.103030 -0.706621 3 6 0 -1.843035 1.027158 1.003034 4 6 0 -1.045593 -0.072752 1.587582 5 1 0 -2.174855 -1.828766 0.984751 6 1 0 -0.393463 -2.103494 1.125843 7 1 0 -1.322751 -0.258018 2.658357 8 1 0 0.032770 0.270908 1.583617 9 6 0 -2.014988 -0.089882 -1.127279 10 6 0 -2.322473 0.981531 -0.276421 11 1 0 -1.999362 1.919729 1.632217 12 1 0 -1.228776 -2.067854 -1.263022 13 1 0 -2.372531 -0.082689 -2.168586 14 1 0 -2.935012 1.811833 -0.668016 15 6 0 1.442723 -1.003771 -0.077521 16 8 0 1.972590 0.134256 0.504673 17 6 0 1.443034 1.272057 -0.200969 18 6 0 0.594593 0.800376 -1.248218 19 6 0 0.415445 -0.632335 -1.156540 20 1 0 0.051918 1.480068 -1.897224 21 1 0 0.602875 -1.217127 -2.091581 22 8 0 1.859589 -2.084330 0.317967 23 8 0 1.810800 2.350007 0.251366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1758075 0.8518407 0.6862843 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7654810957 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.009039 -0.011482 0.002075 Ang= 1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.274154098573E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 -0.000254088 -0.007477444 -0.000104036 2 6 0.003032212 0.001520698 -0.001533251 3 6 -0.009759409 -0.001587529 0.004927310 4 6 0.004696653 0.004778473 -0.001721984 5 1 -0.000708682 -0.000074084 0.000864601 6 1 -0.000038316 -0.000441745 -0.001198407 7 1 0.001343527 -0.000568717 -0.000310004 8 1 -0.000461958 -0.001178133 0.003000538 9 6 -0.003827753 -0.000798505 -0.001914913 10 6 0.006102621 0.006384437 -0.005248794 11 1 0.000772225 -0.000141703 0.000752883 12 1 -0.000616963 0.000092197 0.000673472 13 1 0.001344782 0.001097498 0.001242965 14 1 0.000272339 0.000209781 0.000183643 15 6 -0.000255950 0.003344884 0.001486583 16 8 -0.000826336 -0.000079426 -0.001005027 17 6 -0.005946132 0.003949143 -0.001704692 18 6 0.011412682 -0.007292679 0.002310800 19 6 -0.004064507 -0.002824243 0.001935255 20 1 -0.001983900 0.003507726 -0.001499748 21 1 0.000984827 -0.000876126 -0.002063235 22 8 -0.000025270 0.000510630 0.000120200 23 8 -0.001192603 -0.002055133 0.000805841 ------------------------------------------------------------------- Cartesian Forces: Max 0.011412682 RMS 0.003193743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007580296 RMS 0.001382111 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 16 17 19 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 --- -0.00462 0.00127 0.00662 0.01055 0.01172 Eigenvalues --- 0.01403 0.01440 0.01884 0.02367 0.02582 Eigenvalues --- 0.02769 0.03042 0.03261 0.03474 0.03551 Eigenvalues --- 0.04075 0.04214 0.04323 0.04427 0.04887 Eigenvalues --- 0.05081 0.05625 0.06331 0.06938 0.07610 Eigenvalues --- 0.08462 0.08775 0.09214 0.09767 0.10311 Eigenvalues --- 0.10714 0.12582 0.13513 0.13867 0.14432 Eigenvalues --- 0.16491 0.17352 0.18811 0.20972 0.27236 Eigenvalues --- 0.28182 0.29543 0.31700 0.32701 0.35129 Eigenvalues --- 0.36614 0.37413 0.37671 0.38203 0.39157 Eigenvalues --- 0.39468 0.40141 0.40568 0.41803 0.42077 Eigenvalues --- 0.43533 0.45801 0.47700 0.53735 0.61505 Eigenvalues --- 0.75063 1.34757 1.35972 Eigenvectors required to have negative eigenvalues: R11 D74 D83 D81 D82 1 -0.54986 0.21070 -0.20660 -0.19863 -0.19085 D31 D33 D71 D14 D72 1 0.18943 0.17631 0.15360 -0.14601 0.14336 RFO step: Lambda0=3.591497156D-03 Lambda=-1.56719700D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.04683851 RMS(Int)= 0.00506102 Iteration 2 RMS(Cart)= 0.00861783 RMS(Int)= 0.00041325 Iteration 3 RMS(Cart)= 0.00001389 RMS(Int)= 0.00041311 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87487 0.00189 0.00000 -0.00157 -0.00141 2.87346 R2 2.88368 -0.00473 0.00000 0.00052 0.00010 2.88378 R3 2.12380 -0.00030 0.00000 0.00047 0.00047 2.12426 R4 2.12032 -0.00080 0.00000 -0.00109 -0.00109 2.11923 R5 2.73892 -0.00207 0.00000 -0.00498 -0.00491 2.73402 R6 2.12659 -0.00001 0.00000 -0.00035 -0.00035 2.12624 R7 3.06103 0.00087 0.00000 0.01467 0.01529 3.07632 R8 2.79489 -0.00371 0.00000 0.00071 0.00059 2.79548 R9 2.58343 0.00758 0.00000 -0.00752 -0.00696 2.57648 R10 2.08470 0.00035 0.00000 -0.00035 -0.00035 2.08434 R11 6.28504 0.00078 0.00000 0.26857 0.26782 6.55286 R12 2.11928 0.00015 0.00000 -0.00140 -0.00140 2.11788 R13 2.13880 0.00018 0.00000 -0.00286 -0.00286 2.13595 R14 2.64995 -0.00270 0.00000 0.00633 0.00695 2.65690 R15 2.08060 -0.00005 0.00000 0.00078 0.00078 2.08138 R16 2.08552 -0.00006 0.00000 -0.00038 -0.00038 2.08513 R17 2.61494 0.00026 0.00000 -0.00094 -0.00076 2.61418 R18 2.90154 0.00041 0.00000 0.00081 0.00074 2.90229 R19 2.31273 0.00041 0.00000 0.00031 0.00031 2.31304 R20 2.72078 0.00028 0.00000 -0.00152 -0.00134 2.71944 R21 2.69845 0.00308 0.00000 0.00526 0.00520 2.70365 R22 2.31585 0.00222 0.00000 -0.00095 -0.00095 2.31490 R23 2.73401 0.00098 0.00000 -0.00571 -0.00565 2.72836 R24 2.05076 -0.00084 0.00000 0.00022 0.00022 2.05097 R25 2.11397 0.00015 0.00000 0.00043 0.00043 2.11440 A1 1.94157 0.00159 0.00000 -0.00278 -0.00359 1.93798 A2 1.87849 -0.00040 0.00000 0.00072 0.00099 1.87948 A3 1.94257 -0.00034 0.00000 0.00415 0.00434 1.94691 A4 1.90668 -0.00053 0.00000 -0.00095 -0.00076 1.90592 A5 1.92099 -0.00057 0.00000 0.00204 0.00235 1.92335 A6 1.87139 0.00020 0.00000 -0.00334 -0.00345 1.86794 A7 1.94192 -0.00007 0.00000 0.00126 0.00067 1.94259 A8 1.90463 0.00067 0.00000 0.00204 0.00194 1.90657 A9 1.96543 0.00048 0.00000 -0.00196 -0.00162 1.96381 A10 1.94153 -0.00080 0.00000 0.00475 0.00516 1.94669 A11 1.89092 0.00018 0.00000 0.00547 0.00554 1.89646 A12 1.81608 -0.00051 0.00000 -0.01224 -0.01236 1.80372 A13 2.13432 0.00051 0.00000 -0.00646 -0.00858 2.12574 A14 2.04059 -0.00072 0.00000 0.00229 0.00372 2.04431 A15 1.39148 0.00176 0.00000 -0.04975 -0.04948 1.34200 A16 2.10724 0.00029 0.00000 0.00403 0.00472 2.11196 A17 1.18237 -0.00049 0.00000 -0.02646 -0.02617 1.15620 A18 2.14728 0.00038 0.00000 0.08596 0.08579 2.23307 A19 1.96040 -0.00024 0.00000 -0.01011 -0.01059 1.94981 A20 1.91021 0.00024 0.00000 0.00257 0.00239 1.91260 A21 1.94655 -0.00139 0.00000 -0.00332 -0.00311 1.94344 A22 1.86139 0.00032 0.00000 0.00440 0.00461 1.86600 A23 1.86395 -0.00010 0.00000 0.01486 0.01469 1.87864 A24 2.09588 0.00030 0.00000 0.01270 0.01177 2.10765 A25 2.08438 -0.00054 0.00000 -0.00244 -0.00239 2.08199 A26 2.09170 0.00042 0.00000 -0.00426 -0.00420 2.08750 A27 2.11351 -0.00157 0.00000 0.00109 0.00093 2.11444 A28 2.09627 0.00090 0.00000 0.00165 0.00170 2.09797 A29 2.07286 0.00067 0.00000 -0.00240 -0.00235 2.07051 A30 1.93147 -0.00027 0.00000 -0.00011 -0.00029 1.93118 A31 2.04849 0.00049 0.00000 -0.00019 -0.00011 2.04839 A32 2.30308 -0.00023 0.00000 0.00038 0.00046 2.30355 A33 1.87851 0.00067 0.00000 0.00045 0.00055 1.87906 A34 1.89329 0.00002 0.00000 0.00056 0.00037 1.89366 A35 1.98651 -0.00135 0.00000 0.00058 0.00064 1.98715 A36 2.40320 0.00132 0.00000 -0.00092 -0.00086 2.40234 A37 1.48723 0.00357 0.00000 0.02582 0.02638 1.51362 A38 1.50462 -0.00049 0.00000 -0.03952 -0.03999 1.46464 A39 1.56639 0.00006 0.00000 -0.03229 -0.03198 1.53441 A40 1.93286 -0.00123 0.00000 -0.00058 -0.00056 1.93231 A41 2.12802 0.00216 0.00000 -0.01671 -0.01650 2.11152 A42 2.20957 -0.00042 0.00000 0.00872 0.00701 2.21658 A43 1.92530 0.00137 0.00000 0.00544 0.00514 1.93044 A44 2.00285 -0.00069 0.00000 0.00381 0.00395 2.00680 A45 1.80665 -0.00075 0.00000 -0.00568 -0.00549 1.80116 A46 1.77342 0.00114 0.00000 0.00342 0.00342 1.77684 A47 1.92712 -0.00111 0.00000 -0.00549 -0.00537 1.92176 A48 2.03081 0.00012 0.00000 -0.00115 -0.00136 2.02945 A49 3.90695 -0.00163 0.00000 -0.01342 -0.01370 3.89325 A50 2.16171 0.00030 0.00000 -0.01874 -0.01843 2.14328 D1 -0.93028 -0.00031 0.00000 0.01269 0.01279 -0.91749 D2 -3.07919 0.00028 0.00000 0.00443 0.00445 -3.07474 D3 1.19660 0.00022 0.00000 0.01931 0.01932 1.21592 D4 1.15791 -0.00029 0.00000 0.01035 0.01037 1.16827 D5 -0.99101 0.00031 0.00000 0.00209 0.00203 -0.98898 D6 -2.99840 0.00024 0.00000 0.01698 0.01690 -2.98150 D7 -3.07945 -0.00048 0.00000 0.00907 0.00922 -3.07023 D8 1.05482 0.00012 0.00000 0.00080 0.00088 1.05570 D9 -0.95257 0.00005 0.00000 0.01569 0.01575 -0.93682 D10 0.77023 -0.00092 0.00000 0.06440 0.06440 0.83462 D11 -1.29377 -0.00133 0.00000 0.06352 0.06368 -1.23009 D12 -1.30111 -0.00105 0.00000 0.06581 0.06585 -1.23527 D13 2.91807 -0.00146 0.00000 0.06492 0.06513 2.98320 D14 2.93171 -0.00065 0.00000 0.06923 0.06911 3.00083 D15 0.86772 -0.00106 0.00000 0.06834 0.06840 0.93611 D16 0.61153 -0.00055 0.00000 -0.06143 -0.06132 0.55022 D17 -2.69071 0.00077 0.00000 -0.01923 -0.01912 -2.70984 D18 2.73916 -0.00030 0.00000 -0.05460 -0.05471 2.68445 D19 -0.56308 0.00102 0.00000 -0.01240 -0.01252 -0.57560 D20 -1.55807 -0.00123 0.00000 -0.06361 -0.06360 -1.62167 D21 1.42287 0.00009 0.00000 -0.02141 -0.02141 1.40147 D22 0.32216 0.00298 0.00000 -0.04178 -0.04193 0.28023 D23 -1.66778 0.00105 0.00000 -0.05206 -0.05217 -1.71996 D24 2.38396 0.00193 0.00000 -0.04873 -0.04880 2.33516 D25 2.47767 0.00334 0.00000 -0.03756 -0.03817 2.43950 D26 0.48773 0.00141 0.00000 -0.04783 -0.04842 0.43931 D27 -1.74371 0.00229 0.00000 -0.04451 -0.04504 -1.78875 D28 -1.73810 0.00225 0.00000 -0.03582 -0.03604 -1.77414 D29 2.55514 0.00032 0.00000 -0.04610 -0.04628 2.50886 D30 0.32370 0.00120 0.00000 -0.04277 -0.04290 0.28079 D31 -0.28763 0.00152 0.00000 -0.09747 -0.09711 -0.38474 D32 -2.44934 0.00122 0.00000 -0.07873 -0.07868 -2.52802 D33 1.80498 0.00189 0.00000 -0.09736 -0.09738 1.70759 D34 2.90257 -0.00026 0.00000 -0.09430 -0.09406 2.80851 D35 0.74086 -0.00055 0.00000 -0.07555 -0.07563 0.66523 D36 -1.28801 0.00011 0.00000 -0.09418 -0.09433 -1.38235 D37 -1.25211 0.00095 0.00000 -0.02139 -0.02059 -1.27270 D38 2.86936 0.00065 0.00000 -0.00265 -0.00216 2.86720 D39 0.84049 0.00131 0.00000 -0.02128 -0.02086 0.81963 D40 -0.06225 -0.00134 0.00000 0.05368 0.05361 -0.00864 D41 3.11515 -0.00153 0.00000 0.04256 0.04252 -3.12552 D42 3.02892 0.00047 0.00000 0.05032 0.05040 3.07932 D43 -0.07686 0.00029 0.00000 0.03920 0.03930 -0.03756 D44 1.00043 0.00030 0.00000 -0.03781 -0.03796 0.96247 D45 -2.10536 0.00012 0.00000 -0.04892 -0.04906 -2.15442 D46 -1.17343 0.00106 0.00000 0.00248 0.00373 -1.16971 D47 0.76754 -0.00049 0.00000 0.00379 0.00436 0.77190 D48 2.97911 -0.00089 0.00000 0.01748 0.01904 2.99814 D49 2.81715 0.00138 0.00000 -0.04052 -0.04088 2.77626 D50 -1.52507 -0.00017 0.00000 -0.03920 -0.04025 -1.56531 D51 0.68650 -0.00058 0.00000 -0.02551 -0.02557 0.66093 D52 0.84287 0.00136 0.00000 -0.01689 -0.01697 0.82590 D53 2.78385 -0.00020 0.00000 -0.01558 -0.01633 2.76751 D54 -1.28777 -0.00060 0.00000 -0.00189 -0.00166 -1.28943 D55 -0.11090 0.00019 0.00000 0.03149 0.03146 -0.07944 D56 2.99535 0.00038 0.00000 0.04254 0.04247 3.03782 D57 -3.09117 -0.00105 0.00000 -0.01106 -0.01104 -3.10220 D58 0.01509 -0.00086 0.00000 -0.00001 -0.00003 0.01506 D59 -0.08405 0.00060 0.00000 0.00844 0.00834 -0.07571 D60 3.04209 -0.00054 0.00000 0.01292 0.01284 3.05492 D61 -1.98137 -0.00186 0.00000 -0.02623 -0.02623 -2.00760 D62 0.15024 -0.00137 0.00000 -0.01726 -0.01717 0.13307 D63 2.31553 -0.00111 0.00000 -0.01935 -0.01945 2.29608 D64 1.17868 -0.00051 0.00000 -0.03157 -0.03159 1.14709 D65 -2.97290 -0.00002 0.00000 -0.02261 -0.02253 -2.99543 D66 -0.80761 0.00024 0.00000 -0.02469 -0.02481 -0.83243 D67 -0.01947 0.00055 0.00000 0.00474 0.00473 -0.01474 D68 3.10538 0.00027 0.00000 0.01518 0.01524 3.12062 D69 1.59002 -0.00063 0.00000 -0.04915 -0.04931 1.54071 D70 0.12208 -0.00164 0.00000 -0.01673 -0.01664 0.10545 D71 3.10338 0.00143 0.00000 -0.06915 -0.06882 3.03456 D72 -1.52883 -0.00020 0.00000 -0.06336 -0.06359 -1.59242 D73 -2.99676 -0.00121 0.00000 -0.03095 -0.03093 -3.02769 D74 -0.01546 0.00186 0.00000 -0.08337 -0.08311 -0.09858 D75 0.46080 0.00007 0.00000 0.01836 0.01754 0.47834 D76 -1.61633 -0.00197 0.00000 0.00774 0.00715 -1.60918 D77 2.57335 -0.00146 0.00000 0.01274 0.01212 2.58547 D78 1.91680 0.00385 0.00000 0.03081 0.03043 1.94722 D79 -0.16033 0.00181 0.00000 0.02018 0.02003 -0.14030 D80 -2.25384 0.00232 0.00000 0.02518 0.02500 -2.22883 D81 -1.05525 0.00032 0.00000 0.08920 0.08925 -0.96600 D82 -3.13238 -0.00173 0.00000 0.07858 0.07886 -3.05352 D83 1.05730 -0.00122 0.00000 0.08357 0.08383 1.14113 Item Value Threshold Converged? Maximum Force 0.007580 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.273280 0.001800 NO RMS Displacement 0.052003 0.001200 NO Predicted change in Energy= 1.312451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566163 0.834941 1.239658 2 6 0 1.525543 1.279094 -0.214030 3 6 0 2.369997 -1.371990 0.420547 4 6 0 1.450801 -0.682550 1.352262 5 1 0 2.551285 1.163758 1.669824 6 1 0 0.762077 1.330347 1.844361 7 1 0 1.635285 -0.994337 2.412826 8 1 0 0.402482 -1.004186 1.078142 9 6 0 2.502237 0.566636 -1.008788 10 6 0 2.860278 -0.755661 -0.692403 11 1 0 2.605727 -2.427779 0.635769 12 1 0 1.683024 2.391955 -0.266206 13 1 0 2.883671 1.027149 -1.933750 14 1 0 3.532420 -1.299815 -1.377696 15 6 0 -1.010000 0.865510 0.196672 16 8 0 -1.552031 -0.404169 0.108265 17 6 0 -0.982174 -1.042593 -1.048710 18 6 0 -0.088398 -0.121734 -1.681251 19 6 0 0.057485 1.075356 -0.887393 20 1 0 0.528363 -0.428474 -2.519973 21 1 0 -0.117536 2.045336 -1.416953 22 8 0 -1.444798 1.603210 1.071285 23 8 0 -1.370311 -2.191450 -1.222159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520569 0.000000 3 C 2.487496 2.853776 0.000000 4 C 1.526030 2.511355 1.479304 0.000000 5 H 1.124112 2.148105 2.832592 2.172732 0.000000 6 H 1.121449 2.196014 3.451851 2.183634 1.805403 7 H 2.174249 3.475760 2.156757 1.120733 2.459366 8 H 2.182345 2.853829 2.106852 1.130294 3.109248 9 C 2.450251 1.446779 2.412209 2.870633 2.744799 10 C 2.817376 2.480038 1.363413 2.484477 3.059373 11 H 3.477171 3.953463 1.102987 2.212022 3.737830 12 H 2.169234 1.125159 3.887267 3.482233 2.451644 13 H 3.441407 2.205771 3.400359 3.971657 3.621448 14 H 3.908182 3.468782 2.142455 3.488097 4.039702 15 C 2.779455 2.601673 4.059668 3.128485 3.865473 16 O 3.540985 3.522600 4.051728 3.262212 4.661981 17 C 3.905865 3.517893 3.674815 3.437101 4.974308 18 C 3.490632 2.592270 3.467622 3.447586 4.455347 19 C 2.618827 1.627920 3.612191 3.169798 3.572984 20 H 4.099764 3.037685 3.595621 3.988690 4.917501 21 H 3.370086 2.175743 4.608941 4.191610 4.174683 22 O 3.111989 3.252693 4.881387 3.699749 4.064486 23 O 4.882875 4.631088 4.166522 4.106470 5.916072 6 7 8 9 10 6 H 0.000000 7 H 2.547508 0.000000 8 H 2.483233 1.816943 0.000000 9 C 3.428100 3.859493 3.351377 0.000000 10 C 3.897313 3.346644 3.039302 1.405973 0.000000 11 H 4.356978 2.480816 2.660188 3.417864 2.150539 12 H 2.535675 4.318155 3.870508 2.134088 3.387486 13 H 4.343640 4.953544 4.399330 1.101417 2.172533 14 H 4.997419 4.249764 3.989366 2.163564 1.103406 15 C 2.463982 3.920191 2.503569 3.725354 4.289254 16 O 3.373080 3.977220 2.262919 4.315942 4.498121 17 C 4.128331 4.340006 2.538158 3.838272 3.869589 18 C 3.906634 4.527028 2.938356 2.763594 3.174016 19 C 2.832658 4.202919 2.882160 2.500070 3.353550 20 H 4.711208 5.087040 3.646055 2.677705 2.980753 21 H 3.452694 5.194150 3.974355 3.035847 4.151859 22 O 2.354230 4.246633 3.195467 4.580423 5.216182 23 O 5.133583 4.866190 3.137479 4.759117 4.498891 11 12 13 14 15 11 H 0.000000 12 H 4.989467 0.000000 13 H 4.314650 2.466770 0.000000 14 H 2.486986 4.276078 2.478877 0.000000 15 C 4.910401 3.129962 4.441339 5.272650 0.000000 16 O 4.654053 4.292332 5.088609 5.372327 1.383365 17 C 4.198719 4.417207 4.473464 4.533867 2.278730 18 C 4.236123 3.385103 3.196385 3.819730 2.313136 19 C 4.591897 2.182128 3.014053 4.237571 1.535824 20 H 4.274502 3.790453 2.830189 3.329923 3.379514 21 H 5.624819 2.164805 3.211079 4.951136 2.189124 22 O 5.731083 3.492030 5.300729 6.260812 1.224010 23 O 4.395068 5.589661 5.381645 4.985576 3.389382 16 17 18 19 20 16 O 0.000000 17 C 1.439067 0.000000 18 C 2.329025 1.430708 0.000000 19 C 2.402263 2.364873 1.443786 0.000000 20 H 3.352053 2.196241 1.085328 2.269042 0.000000 21 H 3.222443 3.227771 2.183322 1.118895 2.784524 22 O 2.229008 3.421795 3.520187 2.524263 4.573646 23 O 2.235492 1.224992 2.477457 3.580879 2.897821 21 22 23 21 H 0.000000 22 O 2.854545 0.000000 23 O 4.422414 4.434510 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 -1.247315 -1.375941 0.670655 2 6 0 -1.089099 -1.010372 -0.796811 3 6 0 -1.921921 0.985629 1.065023 4 6 0 -1.105658 -0.144260 1.560407 5 1 0 -2.274281 -1.812902 0.804951 6 1 0 -0.512069 -2.164043 0.980422 7 1 0 -1.375580 -0.411151 2.614899 8 1 0 -0.029731 0.202071 1.559470 9 6 0 -1.974169 0.072548 -1.167085 10 6 0 -2.326663 1.063973 -0.234570 11 1 0 -2.150126 1.793142 1.780862 12 1 0 -1.268245 -1.924432 -1.427987 13 1 0 -2.283371 0.180137 -2.218722 14 1 0 -2.922215 1.926446 -0.579479 15 6 0 1.409472 -1.036648 -0.072133 16 8 0 1.987774 0.058250 0.544684 17 6 0 1.538059 1.237212 -0.147212 18 6 0 0.681676 0.834847 -1.220355 19 6 0 0.437243 -0.587305 -1.172867 20 1 0 0.149088 1.569620 -1.815666 21 1 0 0.634863 -1.155687 -2.116167 22 8 0 1.747257 -2.146218 0.318963 23 8 0 1.967709 2.282805 0.324742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1777945 0.8287252 0.6746996 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.3978977476 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999518 -0.023717 0.010415 0.017090 Ang= -3.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.257488107941E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 -0.000695014 -0.006912175 0.000130988 2 6 0.001987067 -0.000098297 -0.001859230 3 6 -0.009511229 -0.003230930 0.005665956 4 6 0.006501714 0.005590895 -0.000235290 5 1 -0.000606230 -0.000046256 0.000749078 6 1 -0.000479208 -0.000409265 -0.001240273 7 1 0.000306456 -0.001049611 0.000151703 8 1 -0.000919836 -0.001287092 0.002962354 9 6 -0.002338743 0.000893189 -0.000971824 10 6 0.005413574 0.006907638 -0.006849579 11 1 0.000301944 -0.000049693 0.000377526 12 1 -0.000011181 0.000033866 0.000385517 13 1 0.000664034 0.000716668 0.000652697 14 1 0.000475866 0.000358247 0.000061459 15 6 0.000250204 0.002632105 0.001500315 16 8 -0.000728514 0.000129496 -0.000696563 17 6 -0.005068781 0.004992271 -0.001805944 18 6 0.010275383 -0.009239444 0.003593982 19 6 -0.003971403 -0.002539909 0.001245491 20 1 -0.002172657 0.004794470 -0.002482115 21 1 0.001629824 -0.000622179 -0.002041868 22 8 -0.000383817 0.000661476 -0.000140086 23 8 -0.000919453 -0.002225469 0.000845705 ------------------------------------------------------------------- Cartesian Forces: Max 0.010275383 RMS 0.003298913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009142392 RMS 0.001376747 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 17 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00247 0.00013 0.00505 0.01056 0.01186 Eigenvalues --- 0.01336 0.01479 0.01738 0.02349 0.02590 Eigenvalues --- 0.02756 0.03006 0.03266 0.03413 0.03695 Eigenvalues --- 0.04040 0.04223 0.04313 0.04456 0.04883 Eigenvalues --- 0.05055 0.05612 0.06324 0.06898 0.07478 Eigenvalues --- 0.08452 0.08803 0.09130 0.09773 0.10395 Eigenvalues --- 0.10730 0.12440 0.13340 0.13860 0.14361 Eigenvalues --- 0.16442 0.17287 0.18952 0.20939 0.27246 Eigenvalues --- 0.28017 0.29861 0.31718 0.32668 0.35291 Eigenvalues --- 0.36630 0.37422 0.37735 0.38301 0.39391 Eigenvalues --- 0.39467 0.40130 0.40576 0.41805 0.42050 Eigenvalues --- 0.43612 0.45836 0.48652 0.53456 0.61331 Eigenvalues --- 0.74563 1.34757 1.35998 Eigenvectors required to have negative eigenvalues: R11 D80 D35 D36 D34 1 -0.56270 0.24605 -0.21634 -0.20033 -0.16789 R7 D63 D78 D66 D41 1 -0.16538 -0.16273 0.15805 -0.15585 -0.13980 RFO step: Lambda0=2.832400921D-03 Lambda=-3.06589635D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.06130799 RMS(Int)= 0.00250012 Iteration 2 RMS(Cart)= 0.00296202 RMS(Int)= 0.00070240 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00070238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87346 0.00241 0.00000 -0.01827 -0.01897 2.85448 R2 2.88378 -0.00427 0.00000 0.00174 0.00165 2.88542 R3 2.12426 -0.00026 0.00000 0.00295 0.00295 2.12722 R4 2.11923 -0.00051 0.00000 0.00133 0.00133 2.12056 R5 2.73402 -0.00250 0.00000 -0.02228 -0.02248 2.71153 R6 2.12624 0.00001 0.00000 -0.00308 -0.00308 2.12316 R7 3.07632 0.00042 0.00000 0.10782 0.10764 3.18396 R8 2.79548 -0.00269 0.00000 0.00969 0.01004 2.80552 R9 2.57648 0.00914 0.00000 -0.01483 -0.01471 2.56177 R10 2.08434 0.00019 0.00000 0.00147 0.00147 2.08581 R11 6.55286 0.00068 0.00000 0.16586 0.16623 6.71908 R12 2.11788 0.00049 0.00000 0.00167 0.00167 2.11955 R13 2.13595 0.00050 0.00000 0.00079 0.00079 2.13673 R14 2.65690 -0.00256 0.00000 0.01653 0.01642 2.67332 R15 2.08138 -0.00002 0.00000 0.00076 0.00076 2.08214 R16 2.08513 0.00008 0.00000 -0.00006 -0.00006 2.08507 R17 2.61418 -0.00003 0.00000 0.00019 0.00040 2.61458 R18 2.90229 0.00016 0.00000 -0.01537 -0.01534 2.88694 R19 2.31304 0.00043 0.00000 -0.00064 -0.00064 2.31240 R20 2.71944 0.00032 0.00000 0.00101 0.00105 2.72050 R21 2.70365 0.00198 0.00000 0.01997 0.01976 2.72341 R22 2.31490 0.00226 0.00000 -0.00119 -0.00119 2.31371 R23 2.72836 0.00056 0.00000 -0.02873 -0.02881 2.69955 R24 2.05097 -0.00067 0.00000 0.00002 0.00002 2.05099 R25 2.11440 0.00017 0.00000 -0.00693 -0.00693 2.10748 A1 1.93798 0.00175 0.00000 0.01934 0.01772 1.95570 A2 1.87948 -0.00061 0.00000 0.00169 0.00186 1.88134 A3 1.94691 -0.00041 0.00000 -0.00163 -0.00109 1.94583 A4 1.90592 -0.00047 0.00000 -0.00136 -0.00101 1.90491 A5 1.92335 -0.00068 0.00000 0.00080 0.00123 1.92458 A6 1.86794 0.00036 0.00000 -0.02036 -0.02058 1.84736 A7 1.94259 0.00043 0.00000 0.01834 0.01780 1.96039 A8 1.90657 0.00063 0.00000 -0.00305 -0.00340 1.90317 A9 1.96381 0.00020 0.00000 0.00764 0.00765 1.97146 A10 1.94669 -0.00126 0.00000 0.03608 0.03557 1.98226 A11 1.89646 0.00023 0.00000 -0.01513 -0.01511 1.88135 A12 1.80372 -0.00031 0.00000 -0.04736 -0.04707 1.75665 A13 2.12574 0.00044 0.00000 -0.01006 -0.01138 2.11436 A14 2.04431 -0.00076 0.00000 -0.01660 -0.01925 2.02506 A15 1.34200 0.00176 0.00000 0.01499 0.01426 1.35626 A16 2.11196 0.00039 0.00000 0.02041 0.01599 2.12795 A17 1.15620 -0.00063 0.00000 -0.02630 -0.02672 1.12948 A18 2.23307 0.00020 0.00000 -0.11282 -0.11210 2.12097 A19 1.94981 -0.00054 0.00000 0.02866 0.02803 1.97784 A20 1.91260 0.00014 0.00000 0.00134 0.00107 1.91367 A21 1.94344 -0.00073 0.00000 -0.01092 -0.01060 1.93284 A22 1.86600 0.00024 0.00000 0.01344 0.01305 1.87905 A23 1.87864 -0.00059 0.00000 -0.00491 -0.00487 1.87378 A24 2.10765 0.00010 0.00000 0.00567 0.00520 2.11285 A25 2.08199 -0.00040 0.00000 0.00303 0.00308 2.08506 A26 2.08750 0.00038 0.00000 -0.01142 -0.01133 2.07617 A27 2.11444 -0.00146 0.00000 0.00571 0.00572 2.12017 A28 2.09797 0.00103 0.00000 -0.00037 -0.00051 2.09747 A29 2.07051 0.00043 0.00000 -0.00589 -0.00607 2.06444 A30 1.93118 -0.00027 0.00000 -0.00766 -0.00825 1.92293 A31 2.04839 0.00045 0.00000 0.00204 0.00234 2.05073 A32 2.30355 -0.00020 0.00000 0.00552 0.00578 2.30933 A33 1.87906 0.00043 0.00000 -0.00256 -0.00320 1.87585 A34 1.89366 0.00012 0.00000 -0.00436 -0.00514 1.88852 A35 1.98715 -0.00128 0.00000 0.00102 0.00140 1.98855 A36 2.40234 0.00116 0.00000 0.00331 0.00370 2.40604 A37 1.51362 0.00294 0.00000 -0.09222 -0.09244 1.42118 A38 1.46464 -0.00049 0.00000 -0.00138 -0.00185 1.46278 A39 1.53441 0.00053 0.00000 0.04247 0.04253 1.57694 A40 1.93231 -0.00106 0.00000 -0.01432 -0.01579 1.91651 A41 2.11152 0.00259 0.00000 -0.00864 -0.00779 2.10373 A42 2.21658 -0.00087 0.00000 0.01361 0.01335 2.22993 A43 1.93044 0.00117 0.00000 -0.04239 -0.04156 1.88888 A44 2.00680 -0.00050 0.00000 0.00719 0.00749 2.01429 A45 1.80116 -0.00084 0.00000 -0.05864 -0.05787 1.74329 A46 1.77684 0.00101 0.00000 0.01404 0.01261 1.78945 A47 1.92176 -0.00086 0.00000 0.06947 0.06815 1.98990 A48 2.02945 0.00010 0.00000 0.01401 0.01239 2.04185 A49 3.89325 -0.00127 0.00000 0.01774 0.01744 3.91068 A50 2.14328 0.00095 0.00000 -0.02293 -0.02313 2.12015 D1 -0.91749 -0.00054 0.00000 0.06728 0.06735 -0.85014 D2 -3.07474 0.00033 0.00000 0.01117 0.01142 -3.06332 D3 1.21592 0.00022 0.00000 0.06661 0.06648 1.28240 D4 1.16827 -0.00047 0.00000 0.07797 0.07784 1.24611 D5 -0.98898 0.00040 0.00000 0.02186 0.02191 -0.96707 D6 -2.98150 0.00029 0.00000 0.07729 0.07696 -2.90454 D7 -3.07023 -0.00063 0.00000 0.05338 0.05347 -3.01676 D8 1.05570 0.00024 0.00000 -0.00272 -0.00246 1.05324 D9 -0.93682 0.00013 0.00000 0.05271 0.05260 -0.88422 D10 0.83462 -0.00123 0.00000 -0.08230 -0.08271 0.75191 D11 -1.23009 -0.00129 0.00000 -0.11757 -0.11783 -1.34792 D12 -1.23527 -0.00124 0.00000 -0.09525 -0.09527 -1.33054 D13 2.98320 -0.00130 0.00000 -0.13052 -0.13040 2.85281 D14 3.00083 -0.00101 0.00000 -0.07019 -0.07049 2.93034 D15 0.93611 -0.00107 0.00000 -0.10546 -0.10561 0.83050 D16 0.55022 -0.00036 0.00000 0.00079 0.00056 0.55078 D17 -2.70984 0.00043 0.00000 -0.02649 -0.02708 -2.73691 D18 2.68445 -0.00013 0.00000 0.03557 0.03635 2.72080 D19 -0.57560 0.00065 0.00000 0.00829 0.00871 -0.56689 D20 -1.62167 -0.00106 0.00000 -0.01066 -0.01044 -1.63211 D21 1.40147 -0.00028 0.00000 -0.03794 -0.03807 1.36339 D22 0.28023 0.00259 0.00000 0.00234 0.00209 0.28231 D23 -1.71996 0.00082 0.00000 0.00903 0.00984 -1.71011 D24 2.33516 0.00167 0.00000 0.03146 0.03263 2.36779 D25 2.43950 0.00345 0.00000 0.02007 0.01907 2.45857 D26 0.43931 0.00167 0.00000 0.02676 0.02683 0.46615 D27 -1.78875 0.00252 0.00000 0.04919 0.04962 -1.73914 D28 -1.77414 0.00193 0.00000 0.03033 0.02983 -1.74431 D29 2.50886 0.00016 0.00000 0.03702 0.03759 2.54645 D30 0.28079 0.00101 0.00000 0.05945 0.06037 0.34117 D31 -0.38474 0.00171 0.00000 0.04100 0.04104 -0.34370 D32 -2.52802 0.00077 0.00000 0.06393 0.06417 -2.46385 D33 1.70759 0.00173 0.00000 0.06776 0.06810 1.77569 D34 2.80851 0.00024 0.00000 0.17716 0.17600 2.98451 D35 0.66523 -0.00071 0.00000 0.20010 0.19913 0.86436 D36 -1.38235 0.00025 0.00000 0.20393 0.20306 -1.17928 D37 -1.27270 0.00122 0.00000 0.05557 0.05588 -1.21682 D38 2.86720 0.00027 0.00000 0.07850 0.07900 2.94621 D39 0.81963 0.00124 0.00000 0.08233 0.08293 0.90256 D40 -0.00864 -0.00125 0.00000 0.02338 0.02341 0.01478 D41 -3.12552 -0.00144 0.00000 0.04980 0.05013 -3.07539 D42 3.07932 0.00025 0.00000 -0.11914 -0.12067 2.95865 D43 -0.03756 0.00006 0.00000 -0.09272 -0.09395 -0.13151 D44 0.96247 0.00034 0.00000 0.02809 0.02804 0.99051 D45 -2.15442 0.00015 0.00000 0.05451 0.05476 -2.09965 D46 -1.16971 0.00111 0.00000 -0.00319 -0.00393 -1.17364 D47 0.77190 -0.00031 0.00000 -0.00493 -0.00535 0.76656 D48 2.99814 -0.00122 0.00000 0.00214 0.00206 3.00020 D49 2.77626 0.00153 0.00000 0.00300 0.00329 2.77955 D50 -1.56531 0.00011 0.00000 0.00126 0.00187 -1.56344 D51 0.66093 -0.00079 0.00000 0.00833 0.00928 0.67020 D52 0.82590 0.00148 0.00000 -0.02400 -0.02463 0.80127 D53 2.76751 0.00006 0.00000 -0.02574 -0.02605 2.74146 D54 -1.28943 -0.00084 0.00000 -0.01867 -0.01864 -1.30808 D55 -0.07944 0.00002 0.00000 -0.04478 -0.04496 -0.12440 D56 3.03782 0.00021 0.00000 -0.07072 -0.07111 2.96671 D57 -3.10220 -0.00072 0.00000 -0.01839 -0.01842 -3.12063 D58 0.01506 -0.00052 0.00000 -0.04433 -0.04458 -0.02952 D59 -0.07571 0.00047 0.00000 -0.02669 -0.02572 -0.10143 D60 3.05492 -0.00069 0.00000 -0.03470 -0.03339 3.02154 D61 -2.00760 -0.00172 0.00000 0.07947 0.07963 -1.92797 D62 0.13307 -0.00115 0.00000 0.07534 0.07538 0.20845 D63 2.29608 -0.00087 0.00000 0.13459 0.13662 2.43270 D64 1.14709 -0.00034 0.00000 0.08909 0.08887 1.23596 D65 -2.99543 0.00024 0.00000 0.08496 0.08462 -2.91081 D66 -0.83243 0.00051 0.00000 0.14421 0.14587 -0.68656 D67 -0.01474 0.00050 0.00000 -0.03249 -0.03261 -0.04735 D68 3.12062 0.00014 0.00000 -0.03665 -0.03689 3.08373 D69 1.54071 -0.00066 0.00000 0.04765 0.04737 1.58808 D70 0.10545 -0.00140 0.00000 0.08347 0.08285 0.18829 D71 3.03456 0.00148 0.00000 0.04233 0.04252 3.07708 D72 -1.59242 -0.00015 0.00000 0.05333 0.05323 -1.53919 D73 -3.02769 -0.00089 0.00000 0.08915 0.08871 -2.93898 D74 -0.09858 0.00199 0.00000 0.04801 0.04838 -0.05020 D75 0.47834 0.00022 0.00000 -0.03455 -0.03418 0.44416 D76 -1.60918 -0.00161 0.00000 0.00405 0.00427 -1.60491 D77 2.58547 -0.00130 0.00000 -0.09844 -0.09793 2.48754 D78 1.94722 0.00336 0.00000 -0.13251 -0.13202 1.81520 D79 -0.14030 0.00152 0.00000 -0.09390 -0.09357 -0.23386 D80 -2.22883 0.00183 0.00000 -0.19640 -0.19577 -2.42460 D81 -0.96600 -0.00026 0.00000 -0.08459 -0.08437 -1.05038 D82 -3.05352 -0.00209 0.00000 -0.04599 -0.04592 -3.09944 D83 1.14113 -0.00178 0.00000 -0.14848 -0.14812 0.99301 Item Value Threshold Converged? Maximum Force 0.009142 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.265055 0.001800 NO RMS Displacement 0.061236 0.001200 NO Predicted change in Energy= 1.544921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538648 0.819515 1.249908 2 6 0 1.536715 1.272125 -0.191215 3 6 0 2.390477 -1.396791 0.417580 4 6 0 1.491675 -0.701680 1.373124 5 1 0 2.483921 1.199628 1.728571 6 1 0 0.695184 1.282556 1.827306 7 1 0 1.751339 -0.971000 2.430510 8 1 0 0.438756 -1.066296 1.180964 9 6 0 2.503261 0.568544 -0.984717 10 6 0 2.847561 -0.772798 -0.695719 11 1 0 2.509922 -2.483701 0.568099 12 1 0 1.654935 2.388909 -0.224876 13 1 0 2.881902 1.028633 -1.911515 14 1 0 3.463689 -1.323564 -1.426798 15 6 0 -1.017731 0.903305 0.157311 16 8 0 -1.502787 -0.392157 0.129435 17 6 0 -0.927353 -1.044733 -1.017534 18 6 0 -0.122703 -0.082104 -1.726648 19 6 0 0.034478 1.095553 -0.933457 20 1 0 0.454323 -0.379598 -2.596415 21 1 0 -0.033948 2.074935 -1.462477 22 8 0 -1.490625 1.665886 0.989301 23 8 0 -1.230050 -2.226615 -1.120439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510528 0.000000 3 C 2.516028 2.867517 0.000000 4 C 1.526900 2.518947 1.484617 0.000000 5 H 1.125675 2.141969 2.910124 2.173906 0.000000 6 H 1.122152 2.186941 3.469905 2.185835 1.793378 7 H 2.155227 3.457038 2.154456 1.121616 2.396042 8 H 2.184216 2.925168 2.121602 1.130711 3.101127 9 C 2.446838 1.434881 2.416961 2.862899 2.785781 10 C 2.834463 2.480837 1.355628 2.474590 3.146408 11 H 3.509911 3.953470 1.103765 2.204652 3.861902 12 H 2.156736 1.123528 3.909642 3.483103 2.432604 13 H 3.441317 2.197328 3.398362 3.964287 3.665768 14 H 3.932344 3.460852 2.135153 3.480681 4.157258 15 C 2.781341 2.604360 4.119958 3.217343 3.849445 16 O 3.460338 3.480119 4.031107 3.257203 4.580923 17 C 3.833781 3.481704 3.632009 3.418278 4.920877 18 C 3.526031 2.635367 3.555586 3.549462 4.513963 19 C 2.665672 1.684879 3.686165 3.267076 3.618977 20 H 4.172270 3.112033 3.723915 4.115468 5.031772 21 H 3.377303 2.174303 4.633069 4.251794 4.157958 22 O 3.156067 3.273142 4.976928 3.827115 4.069513 23 O 4.750068 4.556274 4.020239 3.993879 5.800826 6 7 8 9 10 6 H 0.000000 7 H 2.560827 0.000000 8 H 2.449616 1.814751 0.000000 9 C 3.418542 3.820910 3.409554 0.000000 10 C 3.901649 3.318778 3.067641 1.414660 0.000000 11 H 4.366185 2.516404 2.583480 3.424542 2.153700 12 H 2.521228 4.283615 3.923509 2.147264 3.411810 13 H 4.338778 4.912218 4.463308 1.101819 2.173590 14 H 5.004565 4.235004 4.002103 2.167471 1.103373 15 C 2.422146 4.043290 2.654910 3.716675 4.298542 16 O 3.243225 4.027325 2.308629 4.267635 4.444243 17 C 4.017712 4.366902 2.588458 3.791154 3.798353 18 C 3.893819 4.645873 3.120590 2.805261 3.219059 19 C 2.844875 4.305174 3.050871 2.524926 3.385365 20 H 4.731816 5.225130 3.839322 2.773931 3.081370 21 H 3.461527 5.255504 4.132622 2.989130 4.123178 22 O 2.372121 4.420474 3.350234 4.588250 5.254173 23 O 4.970916 4.803591 3.070457 4.665720 4.349814 11 12 13 14 15 11 H 0.000000 12 H 5.010204 0.000000 13 H 4.315478 2.490090 0.000000 14 H 2.497039 4.301007 2.471084 0.000000 15 C 4.907636 3.081596 4.416207 5.248949 0.000000 16 O 4.546298 4.222686 5.040796 5.287274 1.383574 17 C 4.049657 4.368800 4.428145 4.418879 2.276682 18 C 4.238426 3.394293 3.208670 3.807012 2.306818 19 C 4.603646 2.191059 3.011461 4.225518 1.527704 20 H 4.320520 3.838007 2.888831 3.363832 3.375765 21 H 5.601400 2.117207 3.130266 4.876939 2.228062 22 O 5.779349 3.448411 5.285813 6.270533 1.223669 23 O 4.111526 5.516180 5.303828 4.789629 3.387348 16 17 18 19 20 16 O 0.000000 17 C 1.439624 0.000000 18 C 2.333626 1.441166 0.000000 19 C 2.388767 2.347980 1.428543 0.000000 20 H 3.355696 2.200977 1.085337 2.262249 0.000000 21 H 3.283019 3.275435 2.174966 1.115228 2.747536 22 O 2.230484 3.419374 3.507572 2.519567 4.563353 23 O 2.236472 1.224362 2.488501 3.559606 2.902945 21 22 23 21 H 0.000000 22 O 2.881050 0.000000 23 O 4.477832 4.435140 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 -1.136777 -1.398469 0.746133 2 6 0 -1.010343 -1.119102 -0.732943 3 6 0 -2.008953 0.949593 0.983429 4 6 0 -1.157602 -0.114582 1.572344 5 1 0 -2.099699 -1.958174 0.909402 6 1 0 -0.321386 -2.079781 1.106933 7 1 0 -1.505298 -0.374653 2.606508 8 1 0 -0.108110 0.296415 1.662656 9 6 0 -1.941569 -0.123689 -1.181109 10 6 0 -2.357704 0.923893 -0.326319 11 1 0 -2.180948 1.837688 1.615886 12 1 0 -1.082717 -2.088322 -1.296584 13 1 0 -2.232313 -0.092709 -2.243424 14 1 0 -2.938506 1.754717 -0.762017 15 6 0 1.495063 -0.960656 -0.039741 16 8 0 1.930692 0.194767 0.584360 17 6 0 1.417437 1.311211 -0.165733 18 6 0 0.705317 0.796817 -1.308205 19 6 0 0.535004 -0.615441 -1.176839 20 1 0 0.183523 1.469478 -1.981417 21 1 0 0.680157 -1.230378 -2.095815 22 8 0 1.933777 -2.025703 0.373262 23 8 0 1.681288 2.401969 0.323850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1627575 0.8355145 0.6821578 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1872979837 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999143 0.021973 0.009190 -0.033850 Ang= 4.74 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) = -0.238906751730E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 -0.000616867 -0.009070120 0.002754543 2 6 0.008333027 -0.000553865 -0.003974073 3 6 -0.023084408 -0.001907220 0.005646349 4 6 0.007185136 0.006009430 0.003139991 5 1 0.000064590 -0.000724078 -0.000502633 6 1 -0.000975927 -0.001335504 -0.000996494 7 1 0.000099026 -0.002562401 0.000403504 8 1 0.000297112 -0.000719553 0.000792181 9 6 -0.003987088 0.001804918 0.000522037 10 6 0.007103609 0.008132651 -0.009663083 11 1 0.005419583 0.001507728 0.002249091 12 1 0.000895402 -0.000264121 -0.001165938 13 1 0.000382186 0.000557847 0.000665242 14 1 0.001646077 0.001085854 0.000273234 15 6 -0.000981075 0.004752881 0.002653791 16 8 -0.000401797 -0.002947006 -0.001349471 17 6 -0.006194041 0.004320368 -0.001564201 18 6 0.010638979 -0.014429933 0.006451622 19 6 -0.001585280 0.001374803 -0.003142069 20 1 -0.002489826 0.004869849 -0.002854160 21 1 -0.001456908 -0.000196954 -0.000445591 22 8 0.000290674 0.000147865 -0.000172974 23 8 -0.000582185 0.000146560 0.000279103 ------------------------------------------------------------------- Cartesian Forces: Max 0.023084408 RMS 0.004884925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012604297 RMS 0.001944858 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 16 19 22 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 --- -0.00729 0.00316 0.00797 0.01057 0.01207 Eigenvalues --- 0.01362 0.01514 0.01711 0.02338 0.02577 Eigenvalues --- 0.02729 0.02968 0.03253 0.03351 0.03736 Eigenvalues --- 0.03955 0.04251 0.04293 0.04467 0.04870 Eigenvalues --- 0.05046 0.05613 0.06298 0.06923 0.07556 Eigenvalues --- 0.08458 0.08804 0.09133 0.09855 0.10350 Eigenvalues --- 0.10710 0.12504 0.13569 0.13884 0.14547 Eigenvalues --- 0.16495 0.17343 0.18999 0.20914 0.27256 Eigenvalues --- 0.28185 0.30093 0.31832 0.32689 0.35315 Eigenvalues --- 0.36664 0.37435 0.37754 0.38333 0.39465 Eigenvalues --- 0.39499 0.40140 0.40617 0.41830 0.42058 Eigenvalues --- 0.43596 0.45856 0.48713 0.53195 0.61363 Eigenvalues --- 0.74611 1.34758 1.36013 Eigenvectors required to have negative eigenvalues: R11 D66 R7 A18 D20 1 -0.59938 -0.16091 -0.15887 -0.15469 0.15110 D16 D83 D63 D36 A39 1 0.14835 0.14114 -0.13618 0.13175 -0.12967 RFO step: Lambda0=6.143916068D-06 Lambda=-6.08635823D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02706986 RMS(Int)= 0.00163895 Iteration 2 RMS(Cart)= 0.00121288 RMS(Int)= 0.00119625 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00119625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85448 0.00550 0.00000 0.02429 0.02371 2.87819 R2 2.88542 -0.00626 0.00000 -0.02093 -0.02084 2.86458 R3 2.12722 -0.00040 0.00000 -0.00242 -0.00242 2.12480 R4 2.12056 -0.00033 0.00000 -0.00158 -0.00158 2.11899 R5 2.71153 -0.00592 0.00000 0.00080 0.00070 2.71223 R6 2.12316 -0.00013 0.00000 0.00111 0.00111 2.12427 R7 3.18396 0.00332 0.00000 -0.04619 -0.04605 3.13791 R8 2.80552 -0.00572 0.00000 -0.02622 -0.02566 2.77986 R9 2.56177 0.01260 0.00000 0.03583 0.03602 2.59779 R10 2.08581 -0.00059 0.00000 -0.00168 -0.00168 2.08413 R11 6.71908 -0.00083 0.00000 -0.19801 -0.19808 6.52100 R12 2.11955 0.00102 0.00000 0.00178 0.00178 2.12133 R13 2.13673 -0.00018 0.00000 0.00247 0.00247 2.13921 R14 2.67332 -0.00392 0.00000 -0.02028 -0.02022 2.65310 R15 2.08214 -0.00020 0.00000 0.00029 0.00029 2.08243 R16 2.08507 0.00020 0.00000 -0.00088 -0.00088 2.08420 R17 2.61458 0.00245 0.00000 0.00724 0.00675 2.62133 R18 2.88694 0.00163 0.00000 0.00754 0.00717 2.89411 R19 2.31240 -0.00014 0.00000 -0.00089 -0.00089 2.31151 R20 2.72050 -0.00053 0.00000 0.00336 0.00318 2.72368 R21 2.72341 0.00037 0.00000 -0.02569 -0.02534 2.69807 R22 2.31371 -0.00002 0.00000 0.00203 0.00203 2.31574 R23 2.69955 0.00227 0.00000 0.01248 0.01299 2.71255 R24 2.05099 -0.00037 0.00000 -0.00279 -0.00279 2.04820 R25 2.10748 0.00013 0.00000 0.00228 0.00228 2.10975 A1 1.95570 0.00276 0.00000 0.01046 0.01026 1.96595 A2 1.88134 -0.00147 0.00000 -0.01098 -0.01080 1.87054 A3 1.94583 -0.00013 0.00000 -0.00300 -0.00303 1.94280 A4 1.90491 -0.00075 0.00000 0.00040 0.00036 1.90527 A5 1.92458 -0.00168 0.00000 -0.01486 -0.01463 1.90995 A6 1.84736 0.00115 0.00000 0.01861 0.01860 1.86596 A7 1.96039 0.00084 0.00000 0.00206 0.00193 1.96232 A8 1.90317 0.00151 0.00000 0.01146 0.01152 1.91469 A9 1.97146 -0.00156 0.00000 -0.01055 -0.01047 1.96099 A10 1.98226 -0.00227 0.00000 -0.03300 -0.03291 1.94935 A11 1.88135 0.00129 0.00000 0.00037 0.00027 1.88162 A12 1.75665 -0.00002 0.00000 0.03111 0.03103 1.78768 A13 2.11436 0.00217 0.00000 0.02610 0.02437 2.13873 A14 2.02506 -0.00108 0.00000 0.00636 0.00274 2.02781 A15 1.35626 0.00282 0.00000 0.02301 0.02266 1.37892 A16 2.12795 -0.00041 0.00000 -0.00899 -0.01240 2.11555 A17 1.12948 0.00037 0.00000 0.03176 0.03116 1.16064 A18 2.12097 0.00101 0.00000 0.07112 0.07131 2.19228 A19 1.97784 -0.00230 0.00000 -0.01579 -0.01528 1.96256 A20 1.91367 0.00114 0.00000 0.00812 0.00779 1.92146 A21 1.93284 -0.00047 0.00000 0.00270 0.00244 1.93529 A22 1.87905 -0.00036 0.00000 -0.01824 -0.01833 1.86071 A23 1.87378 -0.00036 0.00000 0.00369 0.00367 1.87744 A24 2.11285 -0.00039 0.00000 -0.00832 -0.00824 2.10461 A25 2.08506 -0.00008 0.00000 -0.00503 -0.00515 2.07991 A26 2.07617 0.00062 0.00000 0.01373 0.01374 2.08990 A27 2.12017 -0.00211 0.00000 -0.01004 -0.00967 2.11049 A28 2.09747 0.00190 0.00000 0.00251 0.00222 2.09969 A29 2.06444 0.00024 0.00000 0.00855 0.00824 2.07268 A30 1.92293 -0.00084 0.00000 -0.00443 -0.00487 1.91807 A31 2.05073 0.00080 0.00000 0.00548 0.00564 2.05637 A32 2.30933 0.00003 0.00000 -0.00140 -0.00126 2.30807 A33 1.87585 0.00059 0.00000 0.00114 0.00086 1.87671 A34 1.88852 0.00064 0.00000 0.00452 0.00509 1.89362 A35 1.98855 -0.00098 0.00000 -0.00627 -0.00658 1.98197 A36 2.40604 0.00033 0.00000 0.00155 0.00119 2.40723 A37 1.42118 0.00303 0.00000 0.03262 0.03166 1.45283 A38 1.46278 -0.00093 0.00000 0.02465 0.02498 1.48777 A39 1.57694 0.00151 0.00000 0.09201 0.09256 1.66950 A40 1.91651 -0.00003 0.00000 0.01030 0.00843 1.92494 A41 2.10373 0.00264 0.00000 0.06152 0.05624 2.15998 A42 2.22993 -0.00165 0.00000 -0.02939 -0.03582 2.19410 A43 1.88888 0.00186 0.00000 0.01172 0.01056 1.89944 A44 2.01429 -0.00130 0.00000 -0.01411 -0.01425 2.00004 A45 1.74329 -0.00022 0.00000 0.03408 0.03431 1.77760 A46 1.78945 0.00018 0.00000 -0.00398 -0.00305 1.78640 A47 1.98990 -0.00154 0.00000 -0.03863 -0.03821 1.95169 A48 2.04185 0.00104 0.00000 0.00908 0.00842 2.05026 A49 3.91068 -0.00277 0.00000 -0.01308 -0.01283 3.89785 A50 2.12015 0.00118 0.00000 0.01737 0.01710 2.13725 D1 -0.85014 -0.00083 0.00000 -0.01022 -0.00997 -0.86011 D2 -3.06332 0.00036 0.00000 0.02263 0.02280 -3.04052 D3 1.28240 0.00034 0.00000 -0.01610 -0.01598 1.26642 D4 1.24611 -0.00105 0.00000 -0.01058 -0.01046 1.23565 D5 -0.96707 0.00014 0.00000 0.02227 0.02232 -0.94475 D6 -2.90454 0.00012 0.00000 -0.01645 -0.01647 -2.92100 D7 -3.01676 -0.00060 0.00000 0.00373 0.00389 -3.01287 D8 1.05324 0.00059 0.00000 0.03657 0.03667 1.08991 D9 -0.88422 0.00057 0.00000 -0.00215 -0.00212 -0.88634 D10 0.75191 -0.00193 0.00000 -0.01764 -0.01739 0.73453 D11 -1.34792 -0.00075 0.00000 0.01040 0.01048 -1.33745 D12 -1.33054 -0.00133 0.00000 -0.01075 -0.01055 -1.34109 D13 2.85281 -0.00015 0.00000 0.01729 0.01731 2.87012 D14 2.93034 -0.00133 0.00000 -0.02504 -0.02487 2.90547 D15 0.83050 -0.00015 0.00000 0.00299 0.00299 0.83349 D16 0.55078 -0.00121 0.00000 -0.01019 -0.01035 0.54043 D17 -2.73691 0.00001 0.00000 -0.00606 -0.00646 -2.74337 D18 2.72080 -0.00030 0.00000 -0.01930 -0.01910 2.70170 D19 -0.56689 0.00092 0.00000 -0.01517 -0.01522 -0.58210 D20 -1.63211 -0.00072 0.00000 0.00162 0.00151 -1.63060 D21 1.36339 0.00050 0.00000 0.00575 0.00539 1.36878 D22 0.28231 0.00207 0.00000 0.03607 0.03619 0.31851 D23 -1.71011 0.00135 0.00000 0.04129 0.04121 -1.66891 D24 2.36779 0.00096 0.00000 0.01352 0.01406 2.38185 D25 2.45857 0.00303 0.00000 0.03177 0.03177 2.49034 D26 0.46615 0.00231 0.00000 0.03699 0.03678 0.50293 D27 -1.73914 0.00192 0.00000 0.00922 0.00963 -1.72950 D28 -1.74431 0.00098 0.00000 0.00959 0.00959 -1.73472 D29 2.54645 0.00026 0.00000 0.01482 0.01461 2.56106 D30 0.34117 -0.00013 0.00000 -0.01295 -0.01254 0.32863 D31 -0.34370 0.00223 0.00000 0.04534 0.04541 -0.29829 D32 -2.46385 0.00105 0.00000 0.02797 0.02831 -2.43554 D33 1.77569 0.00195 0.00000 0.03277 0.03330 1.80899 D34 2.98451 -0.00165 0.00000 -0.09057 -0.09139 2.89312 D35 0.86436 -0.00283 0.00000 -0.10793 -0.10849 0.75587 D36 -1.17928 -0.00192 0.00000 -0.10314 -0.10351 -1.28279 D37 -1.21682 0.00069 0.00000 -0.00118 -0.00148 -1.21831 D38 2.94621 -0.00049 0.00000 -0.01855 -0.01858 2.92762 D39 0.90256 0.00041 0.00000 -0.01375 -0.01360 0.88896 D40 0.01478 -0.00196 0.00000 -0.05652 -0.05691 -0.04213 D41 -3.07539 -0.00267 0.00000 -0.08040 -0.08075 3.12705 D42 2.95865 0.00210 0.00000 0.08942 0.08854 3.04719 D43 -0.13151 0.00139 0.00000 0.06554 0.06470 -0.06681 D44 0.99051 0.00060 0.00000 -0.01366 -0.01351 0.97700 D45 -2.09965 -0.00011 0.00000 -0.03755 -0.03735 -2.13701 D46 -1.17364 0.00136 0.00000 0.02113 0.02163 -1.15201 D47 0.76656 0.00099 0.00000 0.02099 0.02080 0.78736 D48 3.00020 -0.00080 0.00000 -0.02277 -0.02287 2.97733 D49 2.77955 0.00116 0.00000 0.02980 0.03037 2.80992 D50 -1.56344 0.00079 0.00000 0.02966 0.02954 -1.53390 D51 0.67020 -0.00100 0.00000 -0.01410 -0.01413 0.65607 D52 0.80127 0.00174 0.00000 0.04360 0.04412 0.84539 D53 2.74146 0.00137 0.00000 0.04346 0.04329 2.78475 D54 -1.30808 -0.00042 0.00000 -0.00030 -0.00038 -1.30846 D55 -0.12440 0.00076 0.00000 0.03685 0.03620 -0.08820 D56 2.96671 0.00151 0.00000 0.06013 0.05951 3.02622 D57 -3.12063 -0.00040 0.00000 0.03427 0.03385 -3.08678 D58 -0.02952 0.00035 0.00000 0.05755 0.05717 0.02765 D59 -0.10143 0.00048 0.00000 -0.01936 -0.01966 -0.12110 D60 3.02154 -0.00049 0.00000 -0.03611 -0.03579 2.98575 D61 -1.92797 -0.00113 0.00000 0.00364 0.00439 -1.92358 D62 0.20845 -0.00166 0.00000 -0.00922 -0.00873 0.19972 D63 2.43270 -0.00118 0.00000 -0.02470 -0.02317 2.40953 D64 1.23596 0.00003 0.00000 0.02364 0.02356 1.25952 D65 -2.91081 -0.00050 0.00000 0.01078 0.01044 -2.90036 D66 -0.68656 -0.00002 0.00000 -0.00469 -0.00400 -0.69056 D67 -0.04735 0.00080 0.00000 0.03886 0.03937 -0.00798 D68 3.08373 0.00034 0.00000 0.02443 0.02606 3.10979 D69 1.58808 -0.00171 0.00000 -0.00747 -0.00751 1.58057 D70 0.18829 -0.00189 0.00000 -0.04476 -0.04526 0.14303 D71 3.07708 0.00138 0.00000 0.10835 0.11445 -3.09166 D72 -1.53919 -0.00107 0.00000 0.01225 0.01076 -1.52843 D73 -2.93898 -0.00125 0.00000 -0.02503 -0.02699 -2.96598 D74 -0.05020 0.00202 0.00000 0.12807 0.13271 0.08252 D75 0.44416 0.00085 0.00000 -0.00693 -0.00712 0.43704 D76 -1.60491 -0.00088 0.00000 -0.01156 -0.01091 -1.61583 D77 2.48754 0.00031 0.00000 0.03562 0.03526 2.52280 D78 1.81520 0.00376 0.00000 0.03596 0.03530 1.85050 D79 -0.23386 0.00204 0.00000 0.03133 0.03150 -0.20236 D80 -2.42460 0.00322 0.00000 0.07851 0.07767 -2.34692 D81 -1.05038 -0.00063 0.00000 -0.14863 -0.14538 -1.19575 D82 -3.09944 -0.00235 0.00000 -0.15326 -0.14917 3.03457 D83 0.99301 -0.00117 0.00000 -0.10608 -0.10300 0.89000 Item Value Threshold Converged? Maximum Force 0.012604 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.103384 0.001800 NO RMS Displacement 0.027140 0.001200 NO Predicted change in Energy=-3.818564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532077 0.796729 1.249240 2 6 0 1.536572 1.269633 -0.198551 3 6 0 2.350000 -1.388226 0.399752 4 6 0 1.473949 -0.713228 1.369732 5 1 0 2.481648 1.168522 1.722900 6 1 0 0.682075 1.249771 1.823353 7 1 0 1.737663 -1.008402 2.420191 8 1 0 0.422419 -1.079430 1.165646 9 6 0 2.507954 0.578268 -0.997532 10 6 0 2.853369 -0.751794 -0.709910 11 1 0 2.546581 -2.457766 0.583522 12 1 0 1.686840 2.383125 -0.233086 13 1 0 2.881100 1.052891 -1.919401 14 1 0 3.518398 -1.289716 -1.406174 15 6 0 -1.012477 0.923359 0.157552 16 8 0 -1.497575 -0.376188 0.151298 17 6 0 -0.927106 -1.046979 -0.989742 18 6 0 -0.090407 -0.123427 -1.686507 19 6 0 0.055967 1.086105 -0.927541 20 1 0 0.426674 -0.357422 -2.609887 21 1 0 -0.051810 2.053469 -1.474360 22 8 0 -1.504679 1.712638 0.951902 23 8 0 -1.257641 -2.223378 -1.082100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523075 0.000000 3 C 2.482873 2.843211 0.000000 4 C 1.515872 2.528868 1.471037 0.000000 5 H 1.124397 2.143681 2.881842 2.163600 0.000000 6 H 1.121319 2.195144 3.430400 2.164764 1.804204 7 H 2.161456 3.476736 2.145087 1.122558 2.403898 8 H 2.181353 2.936064 2.097026 1.132020 3.099071 9 C 2.459277 1.435249 2.417530 2.888090 2.783854 10 C 2.825244 2.466092 1.374691 2.495836 3.121594 11 H 3.473347 3.940211 1.102874 2.193645 3.801626 12 H 2.176670 1.124116 3.881154 3.493100 2.435746 13 H 3.453371 2.194552 3.408753 3.989693 3.665964 14 H 3.917901 3.454889 2.153190 3.495392 4.112042 15 C 2.771745 2.596991 4.087584 3.214049 3.836577 16 O 3.429286 3.469463 3.986200 3.229262 4.548656 17 C 3.802615 3.473095 3.575831 3.382835 4.887379 18 C 3.478182 2.608005 3.450766 3.483629 4.461912 19 C 2.645942 1.660511 3.625825 3.244338 3.593821 20 H 4.176942 3.113474 3.717482 4.130466 5.032342 21 H 3.392062 2.182898 4.596331 4.251048 4.174208 22 O 3.185779 3.281616 4.977829 3.864147 4.096499 23 O 4.726385 4.559540 3.988538 3.969082 5.775404 6 7 8 9 10 6 H 0.000000 7 H 2.563167 0.000000 8 H 2.434169 1.819009 0.000000 9 C 3.426681 3.845998 3.431728 0.000000 10 C 3.890784 3.332893 3.087810 1.403959 0.000000 11 H 4.331212 2.475552 2.598219 3.423262 2.162736 12 H 2.554014 4.306381 3.942651 2.125115 3.378737 13 H 4.345421 4.938465 4.484353 1.101975 2.172677 14 H 4.992351 4.229802 4.030330 2.162718 1.102909 15 C 2.398529 4.051482 2.662019 3.721120 4.301557 16 O 3.192239 4.001792 2.282505 4.274934 4.451233 17 C 3.972157 4.327832 2.543220 3.800148 3.802293 18 C 3.847275 4.581484 3.051509 2.778226 3.164554 19 C 2.825989 4.292129 3.034017 2.505002 3.354205 20 H 4.722491 5.238717 3.843952 2.794088 3.107135 21 H 3.472669 5.267333 4.124267 2.992653 4.110225 22 O 2.399077 4.480258 3.399270 4.603076 5.275189 23 O 4.926147 4.765927 3.030442 4.694259 4.382292 11 12 13 14 15 11 H 0.000000 12 H 4.983997 0.000000 13 H 4.324493 2.457526 0.000000 14 H 2.503529 4.268547 2.481403 0.000000 15 C 4.927509 3.093513 4.414799 5.279372 0.000000 16 O 4.568915 4.231083 5.050036 5.331064 1.387149 17 C 4.065954 4.378454 4.447039 4.471559 2.281624 18 C 4.189973 3.399095 3.204344 3.802932 2.312256 19 C 4.587536 2.196423 2.994372 4.226351 1.531498 20 H 4.370733 3.840286 2.913754 3.446281 3.371984 21 H 5.598013 2.161559 3.130684 4.891617 2.205258 22 O 5.825863 3.469805 5.283437 6.309196 1.223199 23 O 4.159488 5.532690 5.344547 4.877222 3.390988 16 17 18 19 20 16 O 0.000000 17 C 1.441309 0.000000 18 C 2.328420 1.427759 0.000000 19 C 2.390751 2.349543 1.435418 0.000000 20 H 3.365596 2.221054 1.083862 2.247551 0.000000 21 H 3.261324 3.257879 2.187550 1.116432 2.707539 22 O 2.237009 3.423311 3.511766 2.521996 4.549903 23 O 2.234044 1.225437 2.477405 3.564005 2.941571 21 22 23 21 H 0.000000 22 O 2.848462 0.000000 23 O 4.460865 4.437388 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 -1.108556 -1.365593 0.806089 2 6 0 -1.008074 -1.139987 -0.696829 3 6 0 -1.968515 0.958228 0.964164 4 6 0 -1.122490 -0.068933 1.591167 5 1 0 -2.067348 -1.921754 0.994959 6 1 0 -0.274902 -2.017341 1.177035 7 1 0 -1.459609 -0.278759 2.641149 8 1 0 -0.077530 0.362741 1.647604 9 6 0 -1.959879 -0.175949 -1.170787 10 6 0 -2.378336 0.880085 -0.345689 11 1 0 -2.221266 1.829690 1.591062 12 1 0 -1.108095 -2.121831 -1.234988 13 1 0 -2.257752 -0.191948 -2.231619 14 1 0 -3.024010 1.664690 -0.774532 15 6 0 1.498561 -0.958686 -0.042401 16 8 0 1.926922 0.211863 0.566290 17 6 0 1.395857 1.315622 -0.193352 18 6 0 0.641775 0.791779 -1.286717 19 6 0 0.503368 -0.631274 -1.159486 20 1 0 0.169994 1.408205 -2.043155 21 1 0 0.684389 -1.249874 -2.071070 22 8 0 1.976926 -2.014054 0.349491 23 8 0 1.680386 2.412746 0.272543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1698975 0.8381413 0.6842026 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7002798957 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.009964 -0.006258 -0.003997 Ang= 1.42 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) = -0.272944436423E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 -0.000642957 0.001502073 -0.002526072 2 6 -0.001719957 0.001147091 0.002001422 3 6 -0.000184739 -0.000079111 -0.008726122 4 6 0.002402851 0.002594377 0.000077994 5 1 -0.000193358 0.000125838 0.000671383 6 1 -0.000287773 0.001007144 -0.000711826 7 1 -0.000364820 -0.001506579 0.000226579 8 1 -0.001347572 -0.000192834 0.002650391 9 6 -0.000542669 -0.000457517 -0.002093277 10 6 0.001191531 -0.001846463 0.005005216 11 1 0.001754822 -0.000319442 -0.000838884 12 1 -0.001104360 0.000059660 0.001326941 13 1 0.001297335 0.000374877 0.000863797 14 1 -0.000142046 -0.000180029 0.000441583 15 6 -0.001076016 -0.000658171 -0.000280196 16 8 -0.000314695 0.002007249 -0.000539093 17 6 -0.006049524 -0.000426801 0.001113294 18 6 0.008345169 -0.003159578 -0.001028104 19 6 0.000183997 0.002456887 0.003937150 20 1 -0.001132671 0.000097246 -0.000726968 21 1 0.000550470 -0.001040851 -0.001826439 22 8 0.000476797 -0.000473142 0.000655639 23 8 -0.001099815 -0.001031925 0.000325591 ------------------------------------------------------------------- Cartesian Forces: Max 0.008726122 RMS 0.002153810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005311734 RMS 0.001093124 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 16 22 23 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 --- -0.00171 0.00263 0.00733 0.01063 0.01189 Eigenvalues --- 0.01393 0.01481 0.01829 0.02416 0.02645 Eigenvalues --- 0.02729 0.02971 0.03239 0.03452 0.03936 Eigenvalues --- 0.04074 0.04274 0.04364 0.04503 0.04888 Eigenvalues --- 0.05147 0.05626 0.06332 0.06951 0.07643 Eigenvalues --- 0.08465 0.08839 0.09174 0.09903 0.10355 Eigenvalues --- 0.10733 0.12579 0.13668 0.13886 0.14659 Eigenvalues --- 0.16543 0.17374 0.18981 0.20995 0.27410 Eigenvalues --- 0.28248 0.30127 0.31864 0.32715 0.35330 Eigenvalues --- 0.36801 0.37448 0.37764 0.38441 0.39471 Eigenvalues --- 0.39829 0.40174 0.40669 0.41907 0.42128 Eigenvalues --- 0.43617 0.45993 0.48980 0.53609 0.61544 Eigenvalues --- 0.74902 1.34764 1.36021 Eigenvectors required to have negative eigenvalues: R11 D33 D32 D31 D20 1 0.65594 -0.17585 -0.16990 -0.16634 -0.13288 A18 D24 D40 D36 D16 1 0.13004 -0.12697 0.12546 -0.12284 -0.12086 RFO step: Lambda0=2.643235336D-03 Lambda=-1.16841441D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.04158884 RMS(Int)= 0.00527493 Iteration 2 RMS(Cart)= 0.00887541 RMS(Int)= 0.00028243 Iteration 3 RMS(Cart)= 0.00001439 RMS(Int)= 0.00028220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87819 -0.00292 0.00000 -0.00435 -0.00430 2.87389 R2 2.86458 0.00123 0.00000 -0.00271 -0.00276 2.86183 R3 2.12480 0.00016 0.00000 0.00059 0.00059 2.12540 R4 2.11899 0.00026 0.00000 0.00027 0.00027 2.11925 R5 2.71223 0.00248 0.00000 -0.00994 -0.01012 2.70211 R6 2.12427 -0.00013 0.00000 -0.00037 -0.00037 2.12390 R7 3.13791 -0.00094 0.00000 0.03128 0.03179 3.16971 R8 2.77986 0.00350 0.00000 0.00354 0.00364 2.78350 R9 2.59779 -0.00502 0.00000 -0.01352 -0.01312 2.58467 R10 2.08413 0.00048 0.00000 -0.00091 -0.00091 2.08322 R11 6.52100 -0.00012 0.00000 0.27188 0.27132 6.79232 R12 2.12133 0.00052 0.00000 -0.00123 -0.00123 2.12010 R13 2.13921 0.00084 0.00000 0.00326 0.00326 2.14246 R14 2.65310 0.00114 0.00000 0.00571 0.00592 2.65901 R15 2.08243 -0.00012 0.00000 0.00088 0.00088 2.08331 R16 2.08420 -0.00028 0.00000 -0.00008 -0.00008 2.08411 R17 2.62133 -0.00113 0.00000 -0.00097 -0.00096 2.62037 R18 2.89411 0.00070 0.00000 -0.00100 -0.00101 2.89310 R19 2.31151 -0.00007 0.00000 0.00014 0.00014 2.31165 R20 2.72368 0.00017 0.00000 -0.00096 -0.00093 2.72275 R21 2.69807 0.00531 0.00000 0.00425 0.00426 2.70233 R22 2.31574 0.00126 0.00000 -0.00128 -0.00128 2.31446 R23 2.71255 0.00306 0.00000 -0.00295 -0.00268 2.70987 R24 2.04820 0.00006 0.00000 -0.00015 -0.00015 2.04806 R25 2.10975 -0.00006 0.00000 -0.00184 -0.00184 2.10791 A1 1.96595 -0.00051 0.00000 -0.00298 -0.00355 1.96240 A2 1.87054 0.00005 0.00000 0.00220 0.00242 1.87296 A3 1.94280 -0.00033 0.00000 0.00066 0.00077 1.94357 A4 1.90527 0.00003 0.00000 0.00232 0.00242 1.90769 A5 1.90995 0.00092 0.00000 0.00185 0.00210 1.91205 A6 1.86596 -0.00016 0.00000 -0.00409 -0.00417 1.86179 A7 1.96232 -0.00036 0.00000 0.00916 0.00857 1.97089 A8 1.91469 -0.00068 0.00000 0.00030 0.00036 1.91505 A9 1.96099 0.00095 0.00000 -0.00164 -0.00162 1.95937 A10 1.94935 0.00055 0.00000 0.00323 0.00342 1.95277 A11 1.88162 -0.00023 0.00000 0.00296 0.00331 1.88493 A12 1.78768 -0.00017 0.00000 -0.01619 -0.01635 1.77133 A13 2.13873 0.00008 0.00000 -0.00848 -0.01005 2.12868 A14 2.02781 0.00034 0.00000 0.00779 0.00880 2.03660 A15 1.37892 -0.00009 0.00000 -0.04387 -0.04352 1.33540 A16 2.11555 -0.00036 0.00000 0.00106 0.00160 2.11715 A17 1.16064 0.00103 0.00000 -0.02410 -0.02390 1.13674 A18 2.19228 -0.00007 0.00000 0.08667 0.08648 2.27877 A19 1.96256 0.00040 0.00000 -0.00109 -0.00138 1.96118 A20 1.92146 -0.00065 0.00000 -0.01068 -0.01080 1.91066 A21 1.93529 -0.00094 0.00000 0.00360 0.00373 1.93902 A22 1.86071 0.00085 0.00000 -0.00169 -0.00159 1.85912 A23 1.87744 -0.00071 0.00000 -0.00685 -0.00693 1.87052 A24 2.10461 0.00058 0.00000 0.01028 0.00957 2.11418 A25 2.07991 0.00001 0.00000 -0.00039 -0.00015 2.07976 A26 2.08990 -0.00054 0.00000 -0.00726 -0.00700 2.08290 A27 2.11049 -0.00025 0.00000 0.00214 0.00208 2.11257 A28 2.09969 -0.00029 0.00000 0.00168 0.00165 2.10134 A29 2.07268 0.00055 0.00000 -0.00343 -0.00346 2.06922 A30 1.91807 0.00116 0.00000 0.00047 0.00047 1.91853 A31 2.05637 -0.00096 0.00000 -0.00173 -0.00174 2.05463 A32 2.30807 -0.00022 0.00000 0.00121 0.00121 2.30928 A33 1.87671 0.00123 0.00000 0.00029 0.00032 1.87704 A34 1.89362 -0.00090 0.00000 -0.00169 -0.00167 1.89195 A35 1.98197 -0.00046 0.00000 0.00077 0.00074 1.98272 A36 2.40723 0.00136 0.00000 0.00114 0.00112 2.40834 A37 1.45283 0.00326 0.00000 0.00864 0.00907 1.46190 A38 1.48777 -0.00022 0.00000 -0.03673 -0.03707 1.45070 A39 1.66950 -0.00099 0.00000 0.01564 0.01550 1.68500 A40 1.92494 -0.00092 0.00000 0.00020 0.00014 1.92508 A41 2.15998 0.00084 0.00000 -0.00061 -0.00075 2.15923 A42 2.19410 0.00026 0.00000 -0.00064 -0.00051 2.19359 A43 1.89944 0.00072 0.00000 -0.00122 -0.00155 1.89789 A44 2.00004 0.00054 0.00000 0.00450 0.00490 2.00494 A45 1.77760 -0.00059 0.00000 -0.01416 -0.01409 1.76351 A46 1.78640 -0.00029 0.00000 -0.00022 -0.00025 1.78615 A47 1.95169 0.00015 0.00000 0.01049 0.01052 1.96222 A48 2.05026 -0.00038 0.00000 0.00147 0.00127 2.05153 A49 3.89785 -0.00054 0.00000 0.00251 0.00235 3.90019 A50 2.13725 0.00086 0.00000 0.02219 0.02235 2.15960 D1 -0.86011 0.00014 0.00000 0.03080 0.03084 -0.82927 D2 -3.04052 0.00020 0.00000 0.01974 0.01979 -3.02072 D3 1.26642 0.00028 0.00000 0.04025 0.04038 1.30680 D4 1.23565 -0.00009 0.00000 0.03335 0.03330 1.26895 D5 -0.94475 -0.00003 0.00000 0.02228 0.02225 -0.92250 D6 -2.92100 0.00005 0.00000 0.04279 0.04284 -2.87816 D7 -3.01287 -0.00044 0.00000 0.03008 0.03013 -2.98274 D8 1.08991 -0.00038 0.00000 0.01902 0.01908 1.10899 D9 -0.88634 -0.00030 0.00000 0.03953 0.03967 -0.84667 D10 0.73453 -0.00042 0.00000 0.03788 0.03795 0.77248 D11 -1.33745 -0.00131 0.00000 0.04789 0.04799 -1.28946 D12 -1.34109 -0.00018 0.00000 0.03544 0.03555 -1.30554 D13 2.87012 -0.00107 0.00000 0.04546 0.04558 2.91570 D14 2.90547 -0.00052 0.00000 0.03799 0.03798 2.94345 D15 0.83349 -0.00141 0.00000 0.04800 0.04802 0.88151 D16 0.54043 0.00081 0.00000 -0.06323 -0.06324 0.47719 D17 -2.74337 0.00125 0.00000 -0.04256 -0.04258 -2.78595 D18 2.70170 0.00006 0.00000 -0.05346 -0.05355 2.64815 D19 -0.58210 0.00050 0.00000 -0.03278 -0.03288 -0.61499 D20 -1.63060 0.00001 0.00000 -0.06943 -0.06942 -1.70002 D21 1.36878 0.00045 0.00000 -0.04876 -0.04876 1.32003 D22 0.31851 0.00048 0.00000 -0.04094 -0.04084 0.27766 D23 -1.66891 0.00006 0.00000 -0.04246 -0.04234 -1.71125 D24 2.38185 0.00065 0.00000 -0.03659 -0.03653 2.34532 D25 2.49034 0.00049 0.00000 -0.02826 -0.02860 2.46174 D26 0.50293 0.00008 0.00000 -0.02978 -0.03010 0.47282 D27 -1.72950 0.00067 0.00000 -0.02391 -0.02429 -1.75379 D28 -1.73472 0.00093 0.00000 -0.03114 -0.03119 -1.76590 D29 2.56106 0.00052 0.00000 -0.03267 -0.03269 2.52837 D30 0.32863 0.00111 0.00000 -0.02679 -0.02688 0.30175 D31 -0.29829 0.00127 0.00000 -0.07845 -0.07824 -0.37653 D32 -2.43554 0.00041 0.00000 -0.10064 -0.10059 -2.53613 D33 1.80899 0.00126 0.00000 -0.09339 -0.09337 1.71562 D34 2.89312 0.00007 0.00000 -0.08687 -0.08685 2.80627 D35 0.75587 -0.00079 0.00000 -0.10906 -0.10920 0.64667 D36 -1.28279 0.00006 0.00000 -0.10182 -0.10198 -1.38477 D37 -1.21831 -0.00002 0.00000 -0.00941 -0.00894 -1.22725 D38 2.92762 -0.00088 0.00000 -0.03160 -0.03129 2.89633 D39 0.88896 -0.00003 0.00000 -0.02435 -0.02407 0.86489 D40 -0.04213 -0.00094 0.00000 0.04769 0.04744 0.00531 D41 3.12705 -0.00085 0.00000 0.03128 0.03109 -3.12504 D42 3.04719 0.00034 0.00000 0.05670 0.05662 3.10381 D43 -0.06681 0.00042 0.00000 0.04028 0.04028 -0.02654 D44 0.97700 -0.00010 0.00000 -0.03456 -0.03475 0.94224 D45 -2.13701 -0.00002 0.00000 -0.05097 -0.05110 -2.18810 D46 -1.15201 0.00121 0.00000 0.00506 0.00589 -1.14612 D47 0.78736 -0.00012 0.00000 0.00995 0.01064 0.79800 D48 2.97733 0.00016 0.00000 0.00652 0.00719 2.98452 D49 2.80992 0.00173 0.00000 -0.03428 -0.03488 2.77503 D50 -1.53390 0.00040 0.00000 -0.02940 -0.03014 -1.56403 D51 0.65607 0.00068 0.00000 -0.03282 -0.03358 0.62249 D52 0.84539 0.00156 0.00000 -0.00624 -0.00626 0.83913 D53 2.78475 0.00023 0.00000 -0.00135 -0.00151 2.78325 D54 -1.30846 0.00051 0.00000 -0.00478 -0.00496 -1.31342 D55 -0.08820 0.00017 0.00000 0.02924 0.02915 -0.05906 D56 3.02622 0.00007 0.00000 0.04548 0.04527 3.07149 D57 -3.08678 -0.00031 0.00000 0.00787 0.00789 -3.07889 D58 0.02765 -0.00041 0.00000 0.02412 0.02401 0.05166 D59 -0.12110 0.00021 0.00000 -0.00503 -0.00509 -0.12619 D60 2.98575 -0.00037 0.00000 -0.00647 -0.00655 2.97921 D61 -1.92358 -0.00166 0.00000 0.00055 0.00036 -1.92322 D62 0.19972 -0.00086 0.00000 0.00506 0.00516 0.20488 D63 2.40953 -0.00143 0.00000 0.01268 0.01263 2.42216 D64 1.25952 -0.00096 0.00000 0.00234 0.00218 1.26170 D65 -2.90036 -0.00016 0.00000 0.00686 0.00698 -2.89338 D66 -0.69056 -0.00073 0.00000 0.01448 0.01445 -0.67610 D67 -0.00798 0.00045 0.00000 0.00320 0.00318 -0.00480 D68 3.10979 0.00047 0.00000 0.01038 0.01035 3.12014 D69 1.58057 -0.00002 0.00000 -0.03623 -0.03633 1.54424 D70 0.14303 -0.00120 0.00000 0.00010 0.00018 0.14320 D71 -3.09166 0.00087 0.00000 -0.01157 -0.01158 -3.10324 D72 -1.52843 0.00001 0.00000 -0.04602 -0.04612 -1.57455 D73 -2.96598 -0.00118 0.00000 -0.00969 -0.00961 -2.97559 D74 0.08252 0.00090 0.00000 -0.02136 -0.02137 0.06115 D75 0.43704 -0.00123 0.00000 0.00265 0.00209 0.43913 D76 -1.61583 -0.00217 0.00000 0.00206 0.00172 -1.61410 D77 2.52280 -0.00191 0.00000 -0.01203 -0.01231 2.51048 D78 1.85050 0.00232 0.00000 -0.00232 -0.00265 1.84786 D79 -0.20236 0.00138 0.00000 -0.00291 -0.00302 -0.20538 D80 -2.34692 0.00164 0.00000 -0.01700 -0.01705 -2.36398 D81 -1.19575 0.00016 0.00000 0.00962 0.00941 -1.18634 D82 3.03457 -0.00078 0.00000 0.00903 0.00904 3.04361 D83 0.89000 -0.00052 0.00000 -0.00506 -0.00500 0.88501 Item Value Threshold Converged? Maximum Force 0.005312 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.284629 0.001800 NO RMS Displacement 0.047188 0.001200 NO Predicted change in Energy= 8.376765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536067 0.792967 1.245506 2 6 0 1.542467 1.249470 -0.205147 3 6 0 2.421078 -1.384910 0.449007 4 6 0 1.493471 -0.715153 1.376690 5 1 0 2.477614 1.181214 1.722714 6 1 0 0.679101 1.243298 1.811621 7 1 0 1.698253 -1.014076 2.438477 8 1 0 0.454307 -1.087783 1.118508 9 6 0 2.490064 0.540753 -1.007879 10 6 0 2.881985 -0.771023 -0.683003 11 1 0 2.697200 -2.424684 0.689624 12 1 0 1.701709 2.361052 -0.252304 13 1 0 2.830662 0.986993 -1.956686 14 1 0 3.563834 -1.302433 -1.367836 15 6 0 -1.018005 0.916807 0.169986 16 8 0 -1.515569 -0.377118 0.139054 17 6 0 -0.974365 -1.022788 -1.029773 18 6 0 -0.138113 -0.087341 -1.715743 19 6 0 0.035639 1.096933 -0.926020 20 1 0 0.367874 -0.304590 -2.649215 21 1 0 -0.053633 2.080458 -1.444633 22 8 0 -1.493200 1.689738 0.990449 23 8 0 -1.326850 -2.189230 -1.153098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520800 0.000000 3 C 2.482097 2.853040 0.000000 4 C 1.514414 2.522766 1.472965 0.000000 5 H 1.124711 2.143784 2.865401 2.164365 0.000000 6 H 1.121461 2.193808 3.434921 2.165155 1.801780 7 H 2.171379 3.483771 2.148949 1.121910 2.437010 8 H 2.173374 2.898086 2.098739 1.133743 3.099546 9 C 2.459973 1.429895 2.415669 2.873441 2.804725 10 C 2.824307 2.470839 1.367750 2.484638 3.124455 11 H 3.465619 3.953914 1.102393 2.200800 3.757392 12 H 2.174802 1.123921 3.878346 3.487123 2.427909 13 H 3.459431 2.190030 3.403094 3.974516 3.701399 14 H 3.915622 3.456874 2.147931 3.487652 4.110946 15 C 2.774052 2.609101 4.147656 3.229077 3.834088 16 O 3.450481 3.480782 4.075403 3.271136 4.569671 17 C 3.843973 3.489642 3.721150 3.460624 4.934568 18 C 3.513804 2.625511 3.594341 3.552373 4.502693 19 C 2.656917 1.677336 3.706828 3.272828 3.603629 20 H 4.211670 3.125418 3.870623 4.200410 5.076651 21 H 3.379590 2.185040 4.660349 4.262491 4.153064 22 O 3.169497 3.292197 5.006816 3.853945 4.069665 23 O 4.779445 4.577799 4.154592 4.065334 5.839874 6 7 8 9 10 6 H 0.000000 7 H 2.554870 0.000000 8 H 2.442310 1.815255 0.000000 9 C 3.423848 3.862878 3.364217 0.000000 10 C 3.890159 3.347228 3.039638 1.407090 0.000000 11 H 4.334247 2.458901 2.646094 3.423192 2.157046 12 H 2.560252 4.316458 3.915304 2.122707 3.374677 13 H 4.346843 4.960251 4.405517 1.102439 2.171525 14 H 4.991130 4.248712 3.987121 2.163304 1.102864 15 C 2.383637 4.031429 2.661912 3.719588 4.334315 16 O 3.199969 4.002713 2.311880 4.266502 4.491038 17 C 3.992820 4.378552 2.580783 3.800975 3.880087 18 C 3.857555 4.635582 3.063466 2.793365 3.264195 19 C 2.816051 4.305867 3.021318 2.517984 3.413211 20 H 4.732006 5.306401 3.849234 2.812878 3.225571 21 H 3.441064 5.265338 4.106756 3.005303 4.162797 22 O 2.364852 4.426373 3.394674 4.602161 5.291317 23 O 4.959399 4.840624 3.089644 4.694968 4.466161 11 12 13 14 15 11 H 0.000000 12 H 4.978103 0.000000 13 H 4.319758 2.463228 0.000000 14 H 2.498728 4.258291 2.475027 0.000000 15 C 5.023777 3.108219 4.397716 5.318193 0.000000 16 O 4.716257 4.242832 5.014245 5.378407 1.386639 17 C 4.289759 4.383629 4.401888 4.559357 2.281086 18 C 4.391807 3.394294 3.166366 3.911764 2.310519 19 C 4.700639 2.197199 2.981026 4.289559 1.530961 20 H 4.590034 3.824912 2.865852 3.584938 3.370515 21 H 5.693720 2.140469 3.126823 4.953374 2.211581 22 O 5.880342 3.493215 5.279701 6.331524 1.223271 23 O 4.432160 5.539735 5.293302 4.975068 3.390192 16 17 18 19 20 16 O 0.000000 17 C 1.440815 0.000000 18 C 2.328439 1.430012 0.000000 19 C 2.390284 2.350338 1.434000 0.000000 20 H 3.365571 2.222613 1.083785 2.245896 0.000000 21 H 3.268792 3.263432 2.186319 1.115459 2.705022 22 O 2.235457 3.421737 3.509665 2.522226 4.548418 23 O 2.233612 1.224762 2.479436 3.564661 2.943182 21 22 23 21 H 0.000000 22 O 2.855633 0.000000 23 O 4.465009 4.434959 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 -1.153889 -1.380078 0.721713 2 6 0 -1.018021 -1.076473 -0.762266 3 6 0 -2.059691 0.914530 0.995764 4 6 0 -1.186480 -0.124576 1.567941 5 1 0 -2.115187 -1.947147 0.860682 6 1 0 -0.329662 -2.051759 1.078324 7 1 0 -1.492959 -0.376753 2.617302 8 1 0 -0.145898 0.322311 1.621367 9 6 0 -1.923369 -0.063751 -1.208740 10 6 0 -2.396616 0.927890 -0.329771 11 1 0 -2.398999 1.708598 1.681034 12 1 0 -1.125468 -2.025347 -1.354963 13 1 0 -2.163148 0.007007 -2.282459 14 1 0 -3.039888 1.727317 -0.734034 15 6 0 1.485066 -0.977528 -0.032764 16 8 0 1.928205 0.167331 0.611980 17 6 0 1.461110 1.300659 -0.145211 18 6 0 0.726359 0.818114 -1.273140 19 6 0 0.536645 -0.599797 -1.173667 20 1 0 0.292530 1.462497 -2.028887 21 1 0 0.711114 -1.209208 -2.091505 22 8 0 1.921353 -2.053116 0.353445 23 8 0 1.773050 2.379353 0.343824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1700307 0.8175698 0.6738731 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.3924027773 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.017499 0.010405 0.008607 Ang= -2.53 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) = -0.263547803145E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 0.000057637 0.001750197 -0.001293096 2 6 -0.001228024 0.001317906 0.002187375 3 6 -0.000919581 -0.001192350 -0.003303224 4 6 0.000005467 -0.000399702 -0.000122010 5 1 -0.000074570 -0.000008614 0.000486702 6 1 -0.000157575 0.000744613 -0.000426686 7 1 0.000305371 -0.000154661 0.000176650 8 1 -0.000827393 -0.000285888 0.002412356 9 6 -0.000269352 0.000706016 -0.002529025 10 6 0.003192029 -0.000505812 0.001060236 11 1 0.000600993 -0.000506813 -0.000789969 12 1 -0.001072938 0.000153203 0.000914602 13 1 0.001096904 0.000496921 0.000704722 14 1 -0.000079074 -0.000129410 0.000105704 15 6 -0.000726230 -0.000139533 -0.000104581 16 8 -0.000350428 0.001476372 -0.000460525 17 6 -0.005134973 0.000226809 0.001206690 18 6 0.008357519 -0.000814358 -0.000057857 19 6 -0.001472679 -0.000674015 0.001438861 20 1 -0.001246795 0.000028921 -0.000868797 21 1 0.000400625 -0.000817365 -0.001501497 22 8 0.000451774 -0.000186816 0.000540561 23 8 -0.000908705 -0.001085621 0.000222810 ------------------------------------------------------------------- Cartesian Forces: Max 0.008357519 RMS 0.001577762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004536140 RMS 0.000815378 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 20 21 22 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 --- -0.00116 0.00227 0.00738 0.01066 0.01219 Eigenvalues --- 0.01385 0.01555 0.01848 0.02410 0.02629 Eigenvalues --- 0.02737 0.02944 0.03223 0.03429 0.03913 Eigenvalues --- 0.04048 0.04225 0.04347 0.04493 0.04886 Eigenvalues --- 0.05117 0.05595 0.06327 0.06943 0.07530 Eigenvalues --- 0.08456 0.08842 0.09147 0.09892 0.10392 Eigenvalues --- 0.10745 0.12484 0.13526 0.13870 0.14541 Eigenvalues --- 0.16498 0.17295 0.18957 0.20968 0.27334 Eigenvalues --- 0.28136 0.30163 0.31870 0.32695 0.35301 Eigenvalues --- 0.36756 0.37441 0.37765 0.38454 0.39467 Eigenvalues --- 0.39866 0.40137 0.40694 0.41913 0.42083 Eigenvalues --- 0.43601 0.45940 0.48990 0.53275 0.61378 Eigenvalues --- 0.74468 1.34764 1.36019 Eigenvectors required to have negative eigenvalues: R11 R7 D20 D31 D33 1 -0.68410 -0.17306 0.16286 0.15142 0.14558 D16 A18 D66 D21 D80 1 0.14508 -0.13194 -0.12671 0.12302 0.12103 RFO step: Lambda0=1.924813244D-03 Lambda=-1.18114894D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.03727632 RMS(Int)= 0.00370316 Iteration 2 RMS(Cart)= 0.00607576 RMS(Int)= 0.00025416 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00025411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87389 -0.00123 0.00000 -0.01101 -0.01110 2.86279 R2 2.86183 0.00194 0.00000 0.01136 0.01144 2.87327 R3 2.12540 0.00014 0.00000 0.00116 0.00116 2.12655 R4 2.11925 0.00020 0.00000 0.00103 0.00103 2.12028 R5 2.70211 0.00246 0.00000 -0.01503 -0.01521 2.68690 R6 2.12390 -0.00004 0.00000 -0.00237 -0.00237 2.12153 R7 3.16971 0.00009 0.00000 0.09120 0.09156 3.26127 R8 2.78350 0.00265 0.00000 0.01058 0.01092 2.79442 R9 2.58467 -0.00011 0.00000 -0.00289 -0.00288 2.58179 R10 2.08322 0.00046 0.00000 -0.00084 -0.00084 2.08238 R11 6.79232 0.00022 0.00000 0.24972 0.24948 7.04180 R12 2.12010 0.00026 0.00000 0.00070 0.00070 2.12081 R13 2.14246 0.00030 0.00000 -0.00348 -0.00348 2.13898 R14 2.65901 0.00152 0.00000 0.00962 0.00945 2.66846 R15 2.08331 -0.00007 0.00000 0.00063 0.00063 2.08394 R16 2.08411 -0.00005 0.00000 -0.00090 -0.00090 2.08321 R17 2.62037 -0.00101 0.00000 0.00038 0.00022 2.62058 R18 2.89310 0.00047 0.00000 -0.00578 -0.00569 2.88741 R19 2.31165 0.00007 0.00000 -0.00042 -0.00042 2.31122 R20 2.72275 -0.00002 0.00000 -0.00281 -0.00301 2.71974 R21 2.70233 0.00454 0.00000 0.01803 0.01807 2.72040 R22 2.31446 0.00127 0.00000 -0.00187 -0.00187 2.31260 R23 2.70987 0.00079 0.00000 -0.02234 -0.02192 2.68795 R24 2.04806 0.00016 0.00000 0.00037 0.00037 2.04843 R25 2.10791 -0.00005 0.00000 -0.00578 -0.00578 2.10214 A1 1.96240 -0.00033 0.00000 0.00239 0.00159 1.96399 A2 1.87296 -0.00004 0.00000 0.00031 0.00061 1.87356 A3 1.94357 -0.00010 0.00000 0.00200 0.00215 1.94572 A4 1.90769 0.00020 0.00000 -0.00062 -0.00045 1.90724 A5 1.91205 0.00039 0.00000 0.00025 0.00056 1.91261 A6 1.86179 -0.00012 0.00000 -0.00478 -0.00488 1.85691 A7 1.97089 0.00019 0.00000 0.02176 0.02119 1.99208 A8 1.91505 -0.00047 0.00000 0.00390 0.00369 1.91874 A9 1.95937 0.00068 0.00000 -0.00054 -0.00052 1.95885 A10 1.95277 0.00005 0.00000 0.01495 0.01450 1.96727 A11 1.88493 -0.00046 0.00000 -0.00846 -0.00815 1.87678 A12 1.77133 0.00000 0.00000 -0.03760 -0.03767 1.73365 A13 2.12868 0.00032 0.00000 0.00126 0.00055 2.12923 A14 2.03660 -0.00002 0.00000 0.00134 0.00194 2.03854 A15 1.33540 0.00006 0.00000 -0.03125 -0.03077 1.30463 A16 2.11715 -0.00027 0.00000 -0.00257 -0.00246 2.11469 A17 1.13674 0.00071 0.00000 -0.00960 -0.00956 1.12718 A18 2.27877 -0.00006 0.00000 0.05560 0.05562 2.33439 A19 1.96118 0.00017 0.00000 -0.00564 -0.00563 1.95554 A20 1.91066 -0.00039 0.00000 -0.00430 -0.00449 1.90617 A21 1.93902 -0.00046 0.00000 -0.00658 -0.00660 1.93241 A22 1.85912 0.00075 0.00000 0.02200 0.02210 1.88123 A23 1.87052 -0.00043 0.00000 0.00625 0.00615 1.87667 A24 2.11418 0.00038 0.00000 0.00809 0.00753 2.12171 A25 2.07976 -0.00007 0.00000 0.00251 0.00267 2.08243 A26 2.08290 -0.00028 0.00000 -0.00814 -0.00799 2.07491 A27 2.11257 -0.00082 0.00000 -0.00520 -0.00549 2.10708 A28 2.10134 0.00023 0.00000 0.00434 0.00448 2.10583 A29 2.06922 0.00058 0.00000 0.00082 0.00095 2.07017 A30 1.91853 0.00091 0.00000 -0.00418 -0.00406 1.91448 A31 2.05463 -0.00055 0.00000 0.00104 0.00098 2.05562 A32 2.30928 -0.00038 0.00000 0.00299 0.00292 2.31220 A33 1.87704 0.00058 0.00000 -0.00241 -0.00256 1.87448 A34 1.89195 -0.00053 0.00000 -0.00138 -0.00129 1.89066 A35 1.98272 -0.00042 0.00000 0.00425 0.00420 1.98691 A36 2.40834 0.00096 0.00000 -0.00275 -0.00281 2.40554 A37 1.46190 0.00226 0.00000 -0.01668 -0.01672 1.44517 A38 1.45070 0.00026 0.00000 -0.02070 -0.02098 1.42972 A39 1.68500 -0.00068 0.00000 0.05953 0.05961 1.74461 A40 1.92508 -0.00086 0.00000 -0.00765 -0.00782 1.91726 A41 2.15923 0.00061 0.00000 -0.00689 -0.00710 2.15212 A42 2.19359 0.00044 0.00000 0.01781 0.01769 2.21129 A43 1.89789 0.00036 0.00000 -0.02732 -0.02715 1.87074 A44 2.00494 0.00039 0.00000 0.00327 0.00352 2.00846 A45 1.76351 -0.00051 0.00000 -0.03848 -0.03817 1.72534 A46 1.78615 0.00017 0.00000 0.00870 0.00834 1.79450 A47 1.96222 -0.00010 0.00000 0.03700 0.03605 1.99827 A48 2.05153 -0.00026 0.00000 0.01571 0.01499 2.06653 A49 3.90019 -0.00029 0.00000 -0.01222 -0.01224 3.88796 A50 2.15960 0.00022 0.00000 -0.02239 -0.02223 2.13737 D1 -0.82927 -0.00029 0.00000 0.04716 0.04714 -0.78213 D2 -3.02072 -0.00013 0.00000 0.00830 0.00835 -3.01237 D3 1.30680 -0.00023 0.00000 0.05195 0.05204 1.35884 D4 1.26895 -0.00026 0.00000 0.04803 0.04794 1.31689 D5 -0.92250 -0.00010 0.00000 0.00917 0.00916 -0.91334 D6 -2.87816 -0.00021 0.00000 0.05282 0.05285 -2.82531 D7 -2.98274 -0.00048 0.00000 0.04355 0.04359 -2.93915 D8 1.10899 -0.00032 0.00000 0.00469 0.00481 1.11380 D9 -0.84667 -0.00043 0.00000 0.04834 0.04850 -0.79817 D10 0.77248 -0.00031 0.00000 0.00229 0.00241 0.77490 D11 -1.28946 -0.00109 0.00000 -0.01882 -0.01869 -1.30815 D12 -1.30554 -0.00019 0.00000 0.00081 0.00095 -1.30460 D13 2.91570 -0.00097 0.00000 -0.02031 -0.02015 2.89554 D14 2.94345 -0.00038 0.00000 0.00678 0.00676 2.95021 D15 0.88151 -0.00116 0.00000 -0.01434 -0.01434 0.86717 D16 0.47719 0.00074 0.00000 -0.06870 -0.06886 0.40833 D17 -2.78595 0.00105 0.00000 -0.04581 -0.04593 -2.83188 D18 2.64815 0.00030 0.00000 -0.03484 -0.03468 2.61348 D19 -0.61499 0.00060 0.00000 -0.01195 -0.01175 -0.62673 D20 -1.70002 0.00007 0.00000 -0.07672 -0.07676 -1.77678 D21 1.32003 0.00038 0.00000 -0.05383 -0.05383 1.26619 D22 0.27766 0.00084 0.00000 -0.01591 -0.01569 0.26198 D23 -1.71125 0.00016 0.00000 -0.01064 -0.01028 -1.72153 D24 2.34532 0.00063 0.00000 -0.00406 -0.00348 2.34184 D25 2.46174 0.00122 0.00000 0.00539 0.00511 2.46685 D26 0.47282 0.00054 0.00000 0.01066 0.01052 0.48335 D27 -1.75379 0.00100 0.00000 0.01724 0.01732 -1.73647 D28 -1.76590 0.00109 0.00000 0.00098 0.00097 -1.76493 D29 2.52837 0.00041 0.00000 0.00626 0.00638 2.53475 D30 0.30175 0.00088 0.00000 0.01283 0.01318 0.31493 D31 -0.37653 0.00100 0.00000 -0.04283 -0.04278 -0.41931 D32 -2.53613 0.00078 0.00000 -0.02045 -0.02055 -2.55668 D33 1.71562 0.00110 0.00000 -0.03718 -0.03729 1.67833 D34 2.80627 0.00023 0.00000 -0.04365 -0.04360 2.76267 D35 0.64667 0.00001 0.00000 -0.02126 -0.02137 0.62530 D36 -1.38477 0.00033 0.00000 -0.03799 -0.03811 -1.42287 D37 -1.22725 0.00019 0.00000 0.00481 0.00543 -1.22183 D38 2.89633 -0.00003 0.00000 0.02720 0.02766 2.92399 D39 0.86489 0.00029 0.00000 0.01047 0.01092 0.87581 D40 0.00531 -0.00082 0.00000 0.02592 0.02577 0.03107 D41 -3.12504 -0.00057 0.00000 0.03062 0.03058 -3.09446 D42 3.10381 0.00000 0.00000 0.02687 0.02673 3.13054 D43 -0.02654 0.00025 0.00000 0.03157 0.03154 0.00501 D44 0.94224 -0.00028 0.00000 -0.03508 -0.03524 0.90700 D45 -2.18810 -0.00003 0.00000 -0.03038 -0.03043 -2.21853 D46 -1.14612 0.00115 0.00000 0.03156 0.03167 -1.11445 D47 0.79800 -0.00015 0.00000 0.03005 0.03052 0.82852 D48 2.98452 0.00035 0.00000 0.04290 0.04323 3.02775 D49 2.77503 0.00134 0.00000 -0.00612 -0.00662 2.76841 D50 -1.56403 0.00003 0.00000 -0.00764 -0.00777 -1.57180 D51 0.62249 0.00054 0.00000 0.00522 0.00494 0.62743 D52 0.83913 0.00117 0.00000 0.01378 0.01346 0.85259 D53 2.78325 -0.00014 0.00000 0.01226 0.01231 2.79556 D54 -1.31342 0.00037 0.00000 0.02512 0.02503 -1.28839 D55 -0.05906 0.00018 0.00000 0.03805 0.03804 -0.02102 D56 3.07149 -0.00007 0.00000 0.03346 0.03334 3.10484 D57 -3.07889 -0.00014 0.00000 0.01439 0.01448 -3.06441 D58 0.05166 -0.00039 0.00000 0.00980 0.00979 0.06145 D59 -0.12619 0.00025 0.00000 -0.02316 -0.02290 -0.14909 D60 2.97921 -0.00027 0.00000 -0.02682 -0.02650 2.95271 D61 -1.92322 -0.00150 0.00000 0.03554 0.03533 -1.88789 D62 0.20488 -0.00078 0.00000 0.03116 0.03113 0.23601 D63 2.42216 -0.00104 0.00000 0.07809 0.07877 2.50093 D64 1.26170 -0.00088 0.00000 0.04002 0.03975 1.30145 D65 -2.89338 -0.00017 0.00000 0.03564 0.03555 -2.85783 D66 -0.67610 -0.00043 0.00000 0.08257 0.08319 -0.59291 D67 -0.00480 0.00045 0.00000 0.00827 0.00816 0.00336 D68 3.12014 0.00046 0.00000 0.01384 0.01364 3.13378 D69 1.54424 0.00018 0.00000 -0.01605 -0.01629 1.52795 D70 0.14320 -0.00114 0.00000 0.01155 0.01150 0.15471 D71 -3.10324 0.00082 0.00000 0.04505 0.04473 -3.05851 D72 -1.57455 0.00020 0.00000 -0.02379 -0.02388 -1.59843 D73 -2.97559 -0.00112 0.00000 0.00381 0.00392 -2.97167 D74 0.06115 0.00084 0.00000 0.03731 0.03715 0.09830 D75 0.43913 -0.00066 0.00000 -0.02574 -0.02553 0.41360 D76 -1.61410 -0.00140 0.00000 0.00006 0.00019 -1.61392 D77 2.51048 -0.00125 0.00000 -0.06370 -0.06351 2.44697 D78 1.84786 0.00205 0.00000 -0.05056 -0.05036 1.79749 D79 -0.20538 0.00131 0.00000 -0.02476 -0.02465 -0.23002 D80 -2.36398 0.00146 0.00000 -0.08852 -0.08835 -2.45232 D81 -1.18634 0.00003 0.00000 -0.08300 -0.08309 -1.26944 D82 3.04361 -0.00071 0.00000 -0.05719 -0.05738 2.98623 D83 0.88501 -0.00056 0.00000 -0.12095 -0.12107 0.76393 Item Value Threshold Converged? Maximum Force 0.004536 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.222583 0.001800 NO RMS Displacement 0.041367 0.001200 NO Predicted change in Energy= 3.947354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522614 0.773644 1.248276 2 6 0 1.555517 1.225991 -0.197163 3 6 0 2.484559 -1.387274 0.479282 4 6 0 1.510477 -0.740647 1.384664 5 1 0 2.442642 1.184429 1.749433 6 1 0 0.643932 1.207527 1.794685 7 1 0 1.713939 -1.020864 2.452184 8 1 0 0.481167 -1.130266 1.120243 9 6 0 2.482758 0.515525 -1.007785 10 6 0 2.922510 -0.781663 -0.664398 11 1 0 2.814986 -2.403334 0.748970 12 1 0 1.699416 2.338282 -0.246992 13 1 0 2.796811 0.946300 -1.973140 14 1 0 3.615154 -1.301989 -1.346131 15 6 0 -1.025620 0.939071 0.158679 16 8 0 -1.511484 -0.359750 0.149455 17 6 0 -1.004136 -1.000645 -1.035121 18 6 0 -0.188172 -0.053037 -1.748289 19 6 0 0.008468 1.109841 -0.953136 20 1 0 0.254599 -0.258435 -2.716166 21 1 0 -0.012446 2.102972 -1.453829 22 8 0 -1.498755 1.718867 0.973484 23 8 0 -1.357344 -2.165992 -1.156907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514924 0.000000 3 C 2.487219 2.854794 0.000000 4 C 1.520469 2.524256 1.478742 0.000000 5 H 1.125324 2.139615 2.868571 2.169771 0.000000 6 H 1.122006 2.190613 3.442555 2.171266 1.799427 7 H 2.169391 3.477426 2.149524 1.122282 2.426558 8 H 2.173908 2.905466 2.119071 1.131901 3.098560 9 C 2.465424 1.421846 2.414956 2.871778 2.837480 10 C 2.834963 2.473389 1.366224 2.488810 3.149980 11 H 3.465938 3.956441 1.101949 2.206894 3.743209 12 H 2.171446 1.122667 3.876040 3.489670 2.422699 13 H 3.468560 2.184750 3.399624 3.971812 3.746958 14 H 3.926567 3.457299 2.148872 3.493138 4.139998 15 C 2.776343 2.621300 4.223271 3.279676 3.823550 16 O 3.420196 3.470045 4.139196 3.286802 4.536466 17 C 3.840113 3.494554 3.822811 3.499462 4.940503 18 C 3.548182 2.661270 3.726358 3.629547 4.548249 19 C 2.692932 1.725789 3.797161 3.338509 3.637946 20 H 4.288339 3.200201 4.056832 4.315850 5.177931 21 H 3.380073 2.192445 4.706779 4.296802 4.139090 22 O 3.177676 3.307856 5.075345 3.908164 4.052447 23 O 4.766605 4.572900 4.247791 4.088470 5.840550 6 7 8 9 10 6 H 0.000000 7 H 2.557918 0.000000 8 H 2.438573 1.818175 0.000000 9 C 3.422570 3.863024 3.353132 0.000000 10 C 3.898190 3.351260 3.044113 1.412088 0.000000 11 H 4.341118 2.454479 2.684261 3.422908 2.153830 12 H 2.561464 4.309248 3.922280 2.124823 3.377017 13 H 4.347371 4.962443 4.386724 1.102773 2.171282 14 H 4.999056 4.256859 3.991787 2.167984 1.102386 15 C 2.352868 4.075131 2.734441 3.721390 4.384759 16 O 3.131925 4.017833 2.346653 4.249621 4.527767 17 C 3.949677 4.421497 2.620786 3.802361 3.950183 18 C 3.851504 4.711548 3.136385 2.829395 3.373731 19 C 2.822035 4.364028 3.088758 2.545253 3.486087 20 H 4.759034 5.424280 3.940743 2.912434 3.406064 21 H 3.433002 5.291096 4.162130 2.990817 4.190262 22 O 2.350946 4.473709 3.472634 4.607158 5.336936 23 O 4.908934 4.875411 3.104555 4.686059 4.525051 11 12 13 14 15 11 H 0.000000 12 H 4.971856 0.000000 13 H 4.316279 2.474161 0.000000 14 H 2.498535 4.257902 2.473385 0.000000 15 C 5.125463 3.090013 4.376720 5.368761 0.000000 16 O 4.822239 4.212651 4.977206 5.422823 1.386754 17 C 4.442546 4.367925 4.372376 4.639545 2.277744 18 C 4.558416 3.396364 3.155844 4.023295 2.306974 19 C 4.807921 2.206131 2.973552 4.356553 1.527951 20 H 4.812831 3.863581 2.909694 3.776153 3.367153 21 H 5.757907 2.107677 3.082125 4.976429 2.231898 22 O 5.970871 3.478726 5.266055 6.376382 1.223047 23 O 4.593151 5.519077 5.254484 5.050549 3.388543 16 17 18 19 20 16 O 0.000000 17 C 1.439225 0.000000 18 C 2.333809 1.439572 0.000000 19 C 2.384462 2.342272 1.422399 0.000000 20 H 3.367655 2.227376 1.083983 2.245225 0.000000 21 H 3.298884 3.284996 2.183108 1.112403 2.690920 22 O 2.236030 3.416852 3.502188 2.520813 4.538445 23 O 2.234469 1.223773 2.486217 3.555002 2.944218 21 22 23 21 H 0.000000 22 O 2.872020 0.000000 23 O 4.485640 4.432909 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 -1.140557 -1.380986 0.706208 2 6 0 -1.001423 -1.069463 -0.769797 3 6 0 -2.165290 0.869645 0.972364 4 6 0 -1.243362 -0.126526 1.559195 5 1 0 -2.075605 -1.994136 0.833034 6 1 0 -0.292479 -2.017138 1.073596 7 1 0 -1.568662 -0.406025 2.596296 8 1 0 -0.221557 0.353622 1.640259 9 6 0 -1.890396 -0.063415 -1.238031 10 6 0 -2.447608 0.895640 -0.364120 11 1 0 -2.587891 1.620651 1.659161 12 1 0 -1.064869 -2.016956 -1.368639 13 1 0 -2.078864 0.029266 -2.320619 14 1 0 -3.103510 1.675335 -0.784980 15 6 0 1.507422 -0.965446 -0.017407 16 8 0 1.903694 0.177292 0.660975 17 6 0 1.472917 1.309922 -0.115523 18 6 0 0.796041 0.823109 -1.289073 19 6 0 0.600911 -0.582076 -1.186124 20 1 0 0.437367 1.470610 -2.080979 21 1 0 0.737258 -1.203489 -2.098646 22 8 0 1.949733 -2.038881 0.367226 23 8 0 1.757434 2.389820 0.384968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1689211 0.7989927 0.6658128 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 465.0161059340 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.002199 0.010359 -0.005619 Ang= -1.37 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) = -0.259060140602E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 -0.000258054 -0.002470510 -0.000610684 2 6 0.006006866 0.000832155 0.001524613 3 6 -0.002025801 0.000822443 -0.003736312 4 6 0.003319622 0.003187547 -0.001146213 5 1 -0.000034203 -0.000321837 0.000160563 6 1 0.000403171 0.000073094 -0.000237836 7 1 -0.000256109 -0.000576604 -0.000233559 8 1 0.000271875 -0.000811029 0.001403818 9 6 -0.001494643 0.003698308 -0.000257766 10 6 -0.000623214 -0.002481063 0.004418836 11 1 0.000011119 -0.000403314 -0.000505370 12 1 -0.001225464 -0.000037750 0.000193685 13 1 0.000596177 0.000525946 0.000687582 14 1 0.000221178 0.000271922 0.000418488 15 6 0.000220017 0.001704973 0.000532842 16 8 -0.000986700 -0.000170216 -0.001460705 17 6 -0.003398738 0.000067883 0.000599037 18 6 0.004380103 -0.002481627 0.000803228 19 6 -0.004509528 -0.000661608 -0.002131123 20 1 -0.000160882 -0.000092791 -0.000186331 21 1 -0.000538369 -0.000434935 -0.000788388 22 8 0.000578715 -0.000382451 0.000293110 23 8 -0.000497139 0.000141464 0.000258486 ------------------------------------------------------------------- Cartesian Forces: Max 0.006006866 RMS 0.001733982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004565113 RMS 0.000811222 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 --- -0.00429 0.00184 0.00793 0.01066 0.01218 Eigenvalues --- 0.01383 0.01555 0.01892 0.02415 0.02639 Eigenvalues --- 0.02753 0.02947 0.03241 0.03424 0.03917 Eigenvalues --- 0.04073 0.04226 0.04370 0.04507 0.04878 Eigenvalues --- 0.05148 0.05578 0.06322 0.06942 0.07453 Eigenvalues --- 0.08452 0.08832 0.09096 0.09844 0.10428 Eigenvalues --- 0.10740 0.12402 0.13417 0.13856 0.14536 Eigenvalues --- 0.16444 0.17277 0.18953 0.20961 0.27338 Eigenvalues --- 0.28066 0.30135 0.31850 0.32676 0.35278 Eigenvalues --- 0.36704 0.37435 0.37769 0.38432 0.39460 Eigenvalues --- 0.39827 0.40113 0.40680 0.41904 0.42028 Eigenvalues --- 0.43566 0.45930 0.48961 0.53034 0.61271 Eigenvalues --- 0.74183 1.34763 1.36020 Eigenvectors required to have negative eigenvalues: R11 R7 D66 D80 D63 1 -0.64678 -0.30070 -0.17781 0.16649 -0.16144 D16 D20 D1 D4 D83 1 0.14976 0.14240 -0.13757 -0.13162 0.12791 RFO step: Lambda0=3.472768068D-05 Lambda=-1.58212082D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04669378 RMS(Int)= 0.00113827 Iteration 2 RMS(Cart)= 0.00130261 RMS(Int)= 0.00044959 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00044959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86279 -0.00019 0.00000 -0.01530 -0.01548 2.84731 R2 2.87327 -0.00152 0.00000 -0.01020 -0.01098 2.86229 R3 2.12655 -0.00007 0.00000 0.00214 0.00214 2.12869 R4 2.12028 -0.00040 0.00000 0.00112 0.00112 2.12141 R5 2.68690 -0.00232 0.00000 -0.02704 -0.02671 2.66019 R6 2.12153 -0.00020 0.00000 -0.00690 -0.00690 2.11463 R7 3.26127 0.00457 0.00000 0.13248 0.13247 3.39374 R8 2.79442 -0.00196 0.00000 -0.00119 -0.00151 2.79291 R9 2.58179 -0.00376 0.00000 -0.02125 -0.02110 2.56069 R10 2.08238 0.00025 0.00000 -0.00016 -0.00016 2.08222 R11 7.04180 0.00050 0.00000 -0.06409 -0.06397 6.97782 R12 2.12081 -0.00012 0.00000 0.00266 0.00266 2.12347 R13 2.13898 -0.00030 0.00000 0.00285 0.00285 2.14183 R14 2.66846 0.00196 0.00000 0.00740 0.00787 2.67632 R15 2.08394 -0.00023 0.00000 -0.00041 -0.00041 2.08352 R16 2.08321 -0.00025 0.00000 0.00027 0.00027 2.08348 R17 2.62058 0.00045 0.00000 0.00715 0.00723 2.62782 R18 2.88741 0.00004 0.00000 -0.01509 -0.01494 2.87247 R19 2.31122 -0.00027 0.00000 -0.00124 -0.00124 2.30999 R20 2.71974 -0.00059 0.00000 -0.00578 -0.00592 2.71382 R21 2.72040 0.00220 0.00000 0.01236 0.01219 2.73259 R22 2.31260 -0.00002 0.00000 -0.00176 -0.00176 2.31084 R23 2.68795 0.00083 0.00000 -0.01921 -0.01901 2.66893 R24 2.04843 0.00012 0.00000 0.00022 0.00022 2.04865 R25 2.10214 -0.00002 0.00000 -0.00813 -0.00813 2.09401 A1 1.96399 0.00015 0.00000 0.01104 0.00995 1.97394 A2 1.87356 -0.00013 0.00000 -0.00066 -0.00040 1.87317 A3 1.94572 0.00015 0.00000 -0.00461 -0.00432 1.94140 A4 1.90724 -0.00007 0.00000 -0.00177 -0.00134 1.90590 A5 1.91261 -0.00011 0.00000 0.00298 0.00321 1.91582 A6 1.85691 -0.00001 0.00000 -0.00817 -0.00832 1.84859 A7 1.99208 -0.00045 0.00000 0.01953 0.01905 2.01113 A8 1.91874 0.00030 0.00000 0.01240 0.01107 1.92981 A9 1.95885 0.00057 0.00000 -0.00865 -0.00835 1.95050 A10 1.96727 0.00008 0.00000 0.03388 0.03297 2.00024 A11 1.87678 -0.00025 0.00000 -0.02794 -0.02829 1.84848 A12 1.73365 -0.00020 0.00000 -0.03782 -0.03704 1.69661 A13 2.12923 0.00025 0.00000 -0.00232 -0.00322 2.12601 A14 2.03854 -0.00021 0.00000 -0.00344 -0.00337 2.03518 A15 1.30463 0.00081 0.00000 0.01960 0.01961 1.32424 A16 2.11469 -0.00001 0.00000 0.00642 0.00709 2.12179 A17 1.12718 0.00041 0.00000 0.01533 0.01547 1.14264 A18 2.33439 -0.00067 0.00000 -0.03342 -0.03321 2.30118 A19 1.95554 0.00040 0.00000 0.02293 0.02251 1.97805 A20 1.90617 0.00027 0.00000 -0.00428 -0.00460 1.90157 A21 1.93241 -0.00049 0.00000 -0.00799 -0.00781 1.92460 A22 1.88123 -0.00027 0.00000 0.00239 0.00243 1.88366 A23 1.87667 -0.00034 0.00000 -0.01739 -0.01757 1.85910 A24 2.12171 -0.00046 0.00000 -0.00274 -0.00289 2.11883 A25 2.08243 0.00003 0.00000 0.00762 0.00769 2.09012 A26 2.07491 0.00043 0.00000 -0.00558 -0.00555 2.06936 A27 2.10708 0.00028 0.00000 0.00610 0.00577 2.11285 A28 2.10583 -0.00018 0.00000 0.00027 0.00042 2.10625 A29 2.07017 -0.00010 0.00000 -0.00647 -0.00631 2.06386 A30 1.91448 0.00024 0.00000 -0.00507 -0.00489 1.90959 A31 2.05562 -0.00020 0.00000 -0.00402 -0.00410 2.05152 A32 2.31220 -0.00006 0.00000 0.00868 0.00855 2.32075 A33 1.87448 0.00050 0.00000 -0.00044 -0.00039 1.87408 A34 1.89066 -0.00025 0.00000 -0.00348 -0.00370 1.88695 A35 1.98691 -0.00044 0.00000 0.00624 0.00634 1.99325 A36 2.40554 0.00069 0.00000 -0.00287 -0.00277 2.40277 A37 1.44517 0.00210 0.00000 -0.02482 -0.02418 1.42099 A38 1.42972 0.00020 0.00000 0.03942 0.03881 1.46853 A39 1.74461 -0.00084 0.00000 0.03532 0.03538 1.77999 A40 1.91726 -0.00026 0.00000 -0.00453 -0.00409 1.91316 A41 2.15212 0.00026 0.00000 0.00738 0.00728 2.15941 A42 2.21129 0.00010 0.00000 0.00135 -0.00074 2.21054 A43 1.87074 0.00054 0.00000 -0.03814 -0.03785 1.83288 A44 2.00846 -0.00034 0.00000 -0.01010 -0.01086 1.99760 A45 1.72534 -0.00014 0.00000 -0.03660 -0.03535 1.68999 A46 1.79450 0.00011 0.00000 0.00982 0.00935 1.80385 A47 1.99827 -0.00052 0.00000 0.04833 0.04687 2.04513 A48 2.06653 0.00034 0.00000 0.02075 0.01915 2.08568 A49 3.88796 -0.00008 0.00000 0.01495 0.01469 3.90265 A50 2.13737 0.00043 0.00000 0.01382 0.01411 2.15148 D1 -0.78213 -0.00011 0.00000 0.05423 0.05435 -0.72778 D2 -3.01237 -0.00011 0.00000 -0.01814 -0.01832 -3.03069 D3 1.35884 -0.00034 0.00000 0.02499 0.02437 1.38322 D4 1.31689 -0.00019 0.00000 0.05826 0.05847 1.37537 D5 -0.91334 -0.00019 0.00000 -0.01410 -0.01420 -0.92754 D6 -2.82531 -0.00042 0.00000 0.02902 0.02850 -2.79682 D7 -2.93915 -0.00019 0.00000 0.04554 0.04594 -2.89321 D8 1.11380 -0.00020 0.00000 -0.02682 -0.02673 1.08707 D9 -0.79817 -0.00043 0.00000 0.01630 0.01596 -0.78220 D10 0.77490 -0.00045 0.00000 -0.07908 -0.07919 0.69570 D11 -1.30815 -0.00055 0.00000 -0.09363 -0.09348 -1.40163 D12 -1.30460 -0.00034 0.00000 -0.08404 -0.08412 -1.38871 D13 2.89554 -0.00044 0.00000 -0.09859 -0.09840 2.79714 D14 2.95021 -0.00022 0.00000 -0.07490 -0.07516 2.87506 D15 0.86717 -0.00032 0.00000 -0.08944 -0.08944 0.77772 D16 0.40833 0.00051 0.00000 -0.01379 -0.01385 0.39448 D17 -2.83188 0.00056 0.00000 -0.02239 -0.02273 -2.85461 D18 2.61348 0.00061 0.00000 0.04928 0.05017 2.66365 D19 -0.62673 0.00067 0.00000 0.04068 0.04129 -0.58544 D20 -1.77678 0.00027 0.00000 0.00529 0.00565 -1.77114 D21 1.26619 0.00033 0.00000 -0.00331 -0.00323 1.26296 D22 0.26198 0.00137 0.00000 0.05156 0.05126 0.31323 D23 -1.72153 0.00106 0.00000 0.06960 0.06911 -1.65242 D24 2.34184 0.00093 0.00000 0.07538 0.07552 2.41736 D25 2.46685 0.00100 0.00000 0.04996 0.04943 2.51628 D26 0.48335 0.00069 0.00000 0.06801 0.06729 0.55063 D27 -1.73647 0.00055 0.00000 0.07379 0.07370 -1.66277 D28 -1.76493 0.00091 0.00000 0.06093 0.06090 -1.70403 D29 2.53475 0.00061 0.00000 0.07897 0.07875 2.61350 D30 0.31493 0.00047 0.00000 0.08475 0.08517 0.40010 D31 -0.41931 0.00097 0.00000 0.06802 0.06826 -0.35104 D32 -2.55668 0.00054 0.00000 0.05420 0.05416 -2.50252 D33 1.67833 0.00138 0.00000 0.07820 0.07811 1.75645 D34 2.76267 0.00010 0.00000 0.04935 0.04970 2.81238 D35 0.62530 -0.00033 0.00000 0.03554 0.03560 0.66089 D36 -1.42287 0.00051 0.00000 0.05954 0.05955 -1.36332 D37 -1.22183 -0.00032 0.00000 0.02001 0.02072 -1.20111 D38 2.92399 -0.00075 0.00000 0.00619 0.00661 2.93059 D39 0.87581 0.00008 0.00000 0.03019 0.03056 0.90638 D40 0.03107 -0.00072 0.00000 -0.03237 -0.03235 -0.00127 D41 -3.09446 -0.00106 0.00000 -0.02528 -0.02511 -3.11957 D42 3.13054 0.00018 0.00000 -0.01313 -0.01312 3.11742 D43 0.00501 -0.00016 0.00000 -0.00604 -0.00588 -0.00088 D44 0.90700 0.00081 0.00000 0.02096 0.02052 0.92752 D45 -2.21853 0.00047 0.00000 0.02805 0.02775 -2.19078 D46 -1.11445 0.00030 0.00000 0.02151 0.02204 -1.09241 D47 0.82852 -0.00043 0.00000 0.01434 0.01471 0.84322 D48 3.02775 -0.00026 0.00000 0.01850 0.01946 3.04721 D49 2.76841 0.00113 0.00000 0.05864 0.05872 2.82713 D50 -1.57180 0.00040 0.00000 0.05146 0.05138 -1.52042 D51 0.62743 0.00056 0.00000 0.05563 0.05613 0.68356 D52 0.85259 0.00068 0.00000 0.03134 0.03141 0.88400 D53 2.79556 -0.00005 0.00000 0.02416 0.02407 2.81963 D54 -1.28839 0.00012 0.00000 0.02833 0.02882 -1.25957 D55 -0.02102 -0.00025 0.00000 0.00337 0.00340 -0.01762 D56 3.10484 0.00008 0.00000 -0.00352 -0.00361 3.10123 D57 -3.06441 -0.00029 0.00000 0.01121 0.01145 -3.05296 D58 0.06145 0.00004 0.00000 0.00432 0.00444 0.06589 D59 -0.14909 0.00061 0.00000 -0.00909 -0.00880 -0.15788 D60 2.95271 0.00007 0.00000 -0.01782 -0.01725 2.93546 D61 -1.88789 -0.00103 0.00000 0.03838 0.03869 -1.84920 D62 0.23601 -0.00111 0.00000 0.01431 0.01403 0.25004 D63 2.50093 -0.00093 0.00000 0.08139 0.08250 2.58343 D64 1.30145 -0.00039 0.00000 0.04933 0.04942 1.35088 D65 -2.85783 -0.00047 0.00000 0.02526 0.02476 -2.83307 D66 -0.59291 -0.00029 0.00000 0.09234 0.09323 -0.49968 D67 0.00336 0.00010 0.00000 0.00230 0.00213 0.00549 D68 3.13378 0.00016 0.00000 -0.00459 -0.00483 3.12896 D69 1.52795 0.00020 0.00000 0.04001 0.03961 1.56756 D70 0.15471 -0.00090 0.00000 0.00621 0.00620 0.16091 D71 -3.05851 0.00054 0.00000 0.06593 0.06604 -2.99247 D72 -1.59843 0.00013 0.00000 0.04931 0.04895 -1.54947 D73 -2.97167 -0.00097 0.00000 0.01551 0.01554 -2.95613 D74 0.09830 0.00048 0.00000 0.07523 0.07538 0.17368 D75 0.41360 -0.00063 0.00000 -0.04688 -0.04698 0.36662 D76 -1.61392 -0.00120 0.00000 -0.00225 -0.00231 -1.61623 D77 2.44697 -0.00084 0.00000 -0.08962 -0.08997 2.35700 D78 1.79749 0.00178 0.00000 -0.05729 -0.05721 1.74029 D79 -0.23002 0.00121 0.00000 -0.01266 -0.01253 -0.24256 D80 -2.45232 0.00157 0.00000 -0.10003 -0.10019 -2.55251 D81 -1.26944 0.00027 0.00000 -0.11984 -0.11965 -1.38909 D82 2.98623 -0.00030 0.00000 -0.07520 -0.07498 2.91126 D83 0.76393 0.00006 0.00000 -0.16257 -0.16263 0.60130 Item Value Threshold Converged? Maximum Force 0.004565 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 0.215716 0.001800 NO RMS Displacement 0.046627 0.001200 NO Predicted change in Energy=-9.954095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503153 0.749963 1.257410 2 6 0 1.581141 1.232644 -0.167783 3 6 0 2.474282 -1.403913 0.439110 4 6 0 1.529728 -0.759834 1.375752 5 1 0 2.387840 1.180195 1.806161 6 1 0 0.593101 1.155404 1.774762 7 1 0 1.771547 -1.050620 2.433885 8 1 0 0.493340 -1.164341 1.159212 9 6 0 2.496577 0.543427 -0.985470 10 6 0 2.921112 -0.770974 -0.672604 11 1 0 2.781407 -2.434584 0.678881 12 1 0 1.674343 2.347280 -0.200839 13 1 0 2.818082 0.987643 -1.941990 14 1 0 3.609598 -1.276783 -1.369534 15 6 0 -1.028082 0.989256 0.120409 16 8 0 -1.490632 -0.320817 0.179354 17 6 0 -0.985325 -1.006510 -0.976865 18 6 0 -0.190631 -0.071848 -1.742273 19 6 0 -0.006740 1.114539 -0.998385 20 1 0 0.200985 -0.283164 -2.730836 21 1 0 0.048344 2.086946 -1.526852 22 8 0 -1.522657 1.798565 0.891548 23 8 0 -1.308924 -2.183919 -1.042755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506730 0.000000 3 C 2.500377 2.849114 0.000000 4 C 1.514661 2.520934 1.477943 0.000000 5 H 1.126454 2.133065 2.924707 2.164560 0.000000 6 H 1.122600 2.180750 3.445708 2.169012 1.795185 7 H 2.167540 3.466731 2.144243 1.123690 2.397997 8 H 2.166547 2.947841 2.121337 1.133409 3.082940 9 C 2.461719 1.407713 2.412894 2.865075 2.865397 10 C 2.837043 2.462692 1.355056 2.476254 3.199330 11 H 3.479939 3.950449 1.101862 2.203887 3.806873 12 H 2.169612 1.119014 3.888558 3.487221 2.428830 13 H 3.467231 2.176662 3.392252 3.964964 3.777674 14 H 3.930095 3.443264 2.139229 3.482771 4.196960 15 C 2.785172 2.636349 4.253866 3.343291 3.814019 16 O 3.357309 3.459702 4.118387 3.278213 4.465656 17 C 3.777527 3.500739 3.759228 3.452702 4.889290 18 C 3.541522 2.705531 3.692505 3.626988 4.561525 19 C 2.738851 1.795889 3.816342 3.392718 3.688334 20 H 4.320775 3.282034 4.058635 4.342446 5.244816 21 H 3.414104 2.219543 4.683618 4.327097 4.171860 22 O 3.223188 3.328064 5.141603 4.012095 4.063359 23 O 4.669710 4.559710 4.137267 3.991884 5.753229 6 7 8 9 10 6 H 0.000000 7 H 2.586449 0.000000 8 H 2.402097 1.808739 0.000000 9 C 3.408316 3.841698 3.395451 0.000000 10 C 3.888466 3.324151 3.066654 1.416250 0.000000 11 H 4.344842 2.452593 2.660730 3.423411 2.147936 12 H 2.548069 4.300807 3.946643 2.132042 3.391240 13 H 4.335081 4.939437 4.433161 1.102554 2.171334 14 H 4.990129 4.230317 4.014756 2.167829 1.102528 15 C 2.322224 4.165476 2.834046 3.720881 4.395840 16 O 3.011063 4.032039 2.368079 4.242826 4.515746 17 C 3.838848 4.385830 2.602727 3.811302 3.925341 18 C 3.806563 4.716825 3.174897 2.858741 3.363913 19 C 2.837574 4.430655 3.177830 2.567671 3.497659 20 H 4.745909 5.452522 3.999302 2.999883 3.445775 21 H 3.473498 5.338650 4.240735 2.944383 4.141285 22 O 2.381209 4.620437 3.593703 4.610077 5.366208 23 O 4.765205 4.781286 3.022640 4.682257 4.475112 11 12 13 14 15 11 H 0.000000 12 H 4.986555 0.000000 13 H 4.310679 2.487641 0.000000 14 H 2.494476 4.271404 2.466137 0.000000 15 C 5.152357 3.041468 4.364225 5.372424 0.000000 16 O 4.792479 4.156965 4.977669 5.415282 1.390582 17 C 4.355360 4.350167 4.401592 4.619583 2.277920 18 C 4.503057 3.421451 3.196054 4.004066 2.301489 19 C 4.814901 2.231988 2.980958 4.351331 1.520044 20 H 4.786790 3.935848 3.014369 3.802507 3.355481 21 H 5.725306 2.114227 3.008696 4.901220 2.253239 22 O 6.040674 3.422748 5.246765 6.396116 1.222392 23 O 4.444960 5.490033 5.282007 5.012138 3.391292 16 17 18 19 20 16 O 0.000000 17 C 1.436090 0.000000 18 C 2.333376 1.446022 0.000000 19 C 2.376816 2.336010 1.412339 0.000000 20 H 3.366333 2.237627 1.084101 2.235645 0.000000 21 H 3.328200 3.307632 2.182638 1.108100 2.662761 22 O 2.236074 3.412937 3.494246 2.517487 4.519536 23 O 2.235557 1.222844 2.490130 3.546474 2.956740 21 22 23 21 H 0.000000 22 O 2.898253 0.000000 23 O 4.507417 4.432537 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 -1.067000 -1.341590 0.826456 2 6 0 -0.978895 -1.172500 -0.668162 3 6 0 -2.185070 0.894284 0.878123 4 6 0 -1.258408 -0.031655 1.562411 5 1 0 -1.944307 -2.016186 1.036579 6 1 0 -0.165068 -1.875063 1.229142 7 1 0 -1.613996 -0.235756 2.608632 8 1 0 -0.255035 0.486651 1.658426 9 6 0 -1.890997 -0.254970 -1.223018 10 6 0 -2.472605 0.772192 -0.440435 11 1 0 -2.615133 1.703609 1.489792 12 1 0 -0.953841 -2.169418 -1.175821 13 1 0 -2.086321 -0.265779 -2.308078 14 1 0 -3.150637 1.485967 -0.936785 15 6 0 1.559338 -0.922955 -0.000753 16 8 0 1.878220 0.260892 0.655403 17 6 0 1.400556 1.344001 -0.157657 18 6 0 0.771108 0.781279 -1.331591 19 6 0 0.650558 -0.617757 -1.180374 20 1 0 0.441383 1.371442 -2.179095 21 1 0 0.738981 -1.272389 -2.070051 22 8 0 2.070358 -1.953634 0.412530 23 8 0 1.605480 2.453362 0.314224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1692579 0.8012955 0.6676911 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 465.0498157531 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999373 0.029480 0.000780 -0.019583 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) = -0.277405056963E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 0.000187829 0.000143995 0.001763804 2 6 0.017565392 0.002656238 0.004642641 3 6 -0.002374420 -0.000658505 0.003653589 4 6 -0.002298946 -0.002660105 0.002266524 5 1 0.000289227 -0.000129541 -0.000268949 6 1 0.000388447 -0.000516959 0.000447849 7 1 0.000351343 0.000202682 -0.000315738 8 1 0.001126827 -0.000654910 0.000494538 9 6 -0.003024740 0.007174891 -0.000969061 10 6 0.003277112 -0.003044936 -0.003901761 11 1 -0.000158941 -0.000393663 -0.000512441 12 1 -0.002063632 0.000036444 -0.000888210 13 1 0.000728392 0.000636363 0.000759013 14 1 0.000283105 0.000338217 -0.000013209 15 6 -0.000858205 0.002028327 0.002170242 16 8 -0.001597561 -0.000692247 -0.001758557 17 6 -0.002892380 -0.001778051 0.002318723 18 6 0.002680175 0.002691934 -0.000036970 19 6 -0.013141620 -0.004884414 -0.011158874 20 1 0.001346421 -0.001846615 0.000283067 21 1 -0.000335975 0.000201179 0.000736363 22 8 0.001083660 -0.000246991 0.000287013 23 8 -0.000561511 0.001396666 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.017565392 RMS 0.003534343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013356281 RMS 0.001521559 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 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 --- -0.01349 0.00056 0.00847 0.01070 0.01227 Eigenvalues --- 0.01383 0.01620 0.01876 0.02418 0.02658 Eigenvalues --- 0.02760 0.02965 0.03264 0.03433 0.03936 Eigenvalues --- 0.04122 0.04233 0.04436 0.04531 0.04868 Eigenvalues --- 0.05162 0.05575 0.06318 0.06982 0.07550 Eigenvalues --- 0.08454 0.08837 0.09146 0.09821 0.10417 Eigenvalues --- 0.10730 0.12453 0.13529 0.13842 0.14707 Eigenvalues --- 0.16408 0.17379 0.18974 0.21000 0.27472 Eigenvalues --- 0.28226 0.30234 0.31869 0.32701 0.35303 Eigenvalues --- 0.36715 0.37439 0.37771 0.38439 0.39463 Eigenvalues --- 0.39825 0.40139 0.40690 0.41913 0.42032 Eigenvalues --- 0.43573 0.45989 0.48972 0.53175 0.61361 Eigenvalues --- 0.74446 1.34764 1.36027 Eigenvectors required to have negative eigenvalues: R7 R11 D66 D83 D80 1 0.44931 0.29126 0.24223 -0.23762 -0.22980 D63 D77 D1 D4 D81 1 0.22413 -0.17719 0.14733 0.14725 -0.14338 RFO step: Lambda0=3.485849794D-03 Lambda=-3.32333146D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.03355947 RMS(Int)= 0.00510378 Iteration 2 RMS(Cart)= 0.00830171 RMS(Int)= 0.00021539 Iteration 3 RMS(Cart)= 0.00001278 RMS(Int)= 0.00021518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84731 0.00332 0.00000 0.00675 0.00670 2.85400 R2 2.86229 0.00176 0.00000 0.00833 0.00853 2.87082 R3 2.12869 0.00005 0.00000 -0.00153 -0.00153 2.12716 R4 2.12141 -0.00030 0.00000 -0.00008 -0.00008 2.12132 R5 2.66019 -0.00277 0.00000 0.02166 0.02137 2.68156 R6 2.11463 -0.00011 0.00000 0.00223 0.00223 2.11686 R7 3.39374 0.01336 0.00000 -0.06908 -0.06871 3.32503 R8 2.79291 -0.00040 0.00000 0.00212 0.00246 2.79537 R9 2.56069 0.00490 0.00000 0.01639 0.01656 2.57725 R10 2.08222 0.00021 0.00000 0.00048 0.00048 2.08270 R11 6.97782 0.00281 0.00000 -0.26929 -0.26963 6.70819 R12 2.12347 -0.00027 0.00000 -0.00090 -0.00090 2.12256 R13 2.14183 -0.00089 0.00000 -0.00237 -0.00237 2.13946 R14 2.67632 0.00408 0.00000 -0.00890 -0.00902 2.66730 R15 2.08352 -0.00019 0.00000 -0.00066 -0.00066 2.08287 R16 2.08348 0.00003 0.00000 -0.00004 -0.00004 2.08343 R17 2.62782 0.00062 0.00000 -0.00266 -0.00284 2.62498 R18 2.87247 0.00170 0.00000 0.00572 0.00573 2.87820 R19 2.30999 -0.00042 0.00000 0.00055 0.00055 2.31054 R20 2.71382 -0.00081 0.00000 0.00300 0.00286 2.71668 R21 2.73259 0.00337 0.00000 -0.00615 -0.00605 2.72653 R22 2.31084 -0.00120 0.00000 0.00134 0.00134 2.31218 R23 2.66893 -0.00143 0.00000 0.01293 0.01329 2.68222 R24 2.04865 0.00059 0.00000 0.00003 0.00003 2.04868 R25 2.09401 -0.00019 0.00000 0.00427 0.00427 2.09828 A1 1.97394 0.00018 0.00000 -0.00375 -0.00429 1.96966 A2 1.87317 -0.00074 0.00000 0.00074 0.00096 1.87413 A3 1.94140 0.00104 0.00000 -0.00130 -0.00124 1.94015 A4 1.90590 0.00073 0.00000 0.00172 0.00177 1.90767 A5 1.91582 -0.00125 0.00000 -0.00347 -0.00322 1.91260 A6 1.84859 0.00006 0.00000 0.00699 0.00692 1.85551 A7 2.01113 0.00156 0.00000 -0.01005 -0.01062 2.00051 A8 1.92981 0.00039 0.00000 -0.00439 -0.00444 1.92537 A9 1.95050 -0.00056 0.00000 0.00159 0.00158 1.95208 A10 2.00024 -0.00072 0.00000 -0.01328 -0.01343 1.98681 A11 1.84848 -0.00147 0.00000 0.00045 0.00085 1.84934 A12 1.69661 0.00045 0.00000 0.03346 0.03332 1.72994 A13 2.12601 0.00151 0.00000 0.01290 0.01205 2.13806 A14 2.03518 -0.00102 0.00000 -0.00583 -0.00531 2.02986 A15 1.32424 0.00156 0.00000 0.03011 0.03028 1.35453 A16 2.12179 -0.00049 0.00000 -0.00685 -0.00657 2.11521 A17 1.14264 0.00060 0.00000 0.02302 0.02300 1.16565 A18 2.30118 -0.00106 0.00000 -0.04947 -0.04956 2.25162 A19 1.97805 -0.00095 0.00000 -0.00817 -0.00822 1.96983 A20 1.90157 0.00107 0.00000 0.00300 0.00290 1.90447 A21 1.92460 0.00021 0.00000 0.00177 0.00178 1.92637 A22 1.88366 -0.00057 0.00000 -0.00070 -0.00060 1.88305 A23 1.85910 0.00003 0.00000 0.00673 0.00666 1.86576 A24 2.11883 -0.00053 0.00000 -0.00640 -0.00683 2.11200 A25 2.09012 0.00006 0.00000 -0.00229 -0.00212 2.08800 A26 2.06936 0.00046 0.00000 0.00754 0.00772 2.07708 A27 2.11285 -0.00151 0.00000 -0.00526 -0.00519 2.10767 A28 2.10625 0.00105 0.00000 -0.00309 -0.00315 2.10309 A29 2.06386 0.00047 0.00000 0.00812 0.00804 2.07190 A30 1.90959 0.00016 0.00000 0.00364 0.00369 1.91327 A31 2.05152 0.00027 0.00000 0.00129 0.00127 2.05278 A32 2.32075 -0.00045 0.00000 -0.00462 -0.00465 2.31610 A33 1.87408 0.00002 0.00000 0.00188 0.00176 1.87585 A34 1.88695 0.00015 0.00000 0.00170 0.00189 1.88884 A35 1.99325 -0.00057 0.00000 -0.00227 -0.00237 1.99088 A36 2.40277 0.00042 0.00000 0.00045 0.00035 2.40312 A37 1.42099 0.00156 0.00000 0.01973 0.01984 1.44084 A38 1.46853 0.00136 0.00000 0.02777 0.02757 1.49610 A39 1.77999 -0.00166 0.00000 -0.04370 -0.04366 1.73633 A40 1.91316 -0.00025 0.00000 0.00336 0.00299 1.91615 A41 2.15941 -0.00019 0.00000 -0.00181 -0.00179 2.15762 A42 2.21054 0.00046 0.00000 -0.00158 -0.00123 2.20931 A43 1.83288 0.00071 0.00000 0.01977 0.01968 1.85257 A44 1.99760 -0.00101 0.00000 -0.00470 -0.00442 1.99318 A45 1.68999 -0.00062 0.00000 0.02338 0.02350 1.71349 A46 1.80385 0.00039 0.00000 -0.00301 -0.00315 1.80071 A47 2.04513 -0.00102 0.00000 -0.02082 -0.02127 2.02387 A48 2.08568 0.00135 0.00000 -0.00960 -0.00987 2.07581 A49 3.90265 -0.00074 0.00000 -0.00640 -0.00644 3.89621 A50 2.15148 -0.00018 0.00000 -0.00670 -0.00664 2.14484 D1 -0.72778 -0.00037 0.00000 -0.05249 -0.05243 -0.78021 D2 -3.03069 -0.00115 0.00000 -0.01973 -0.01962 -3.05030 D3 1.38322 -0.00161 0.00000 -0.05815 -0.05794 1.32527 D4 1.37537 0.00015 0.00000 -0.05214 -0.05219 1.32317 D5 -0.92754 -0.00064 0.00000 -0.01938 -0.01938 -0.94692 D6 -2.79682 -0.00109 0.00000 -0.05780 -0.05771 -2.85452 D7 -2.89321 0.00034 0.00000 -0.04404 -0.04400 -2.93721 D8 1.08707 -0.00044 0.00000 -0.01127 -0.01119 1.07588 D9 -0.78220 -0.00089 0.00000 -0.04969 -0.04952 -0.83172 D10 0.69570 -0.00096 0.00000 0.00090 0.00101 0.69671 D11 -1.40163 -0.00037 0.00000 0.00499 0.00507 -1.39656 D12 -1.38871 -0.00064 0.00000 0.00119 0.00133 -1.38739 D13 2.79714 -0.00006 0.00000 0.00528 0.00539 2.80253 D14 2.87506 -0.00042 0.00000 -0.00624 -0.00620 2.86886 D15 0.77772 0.00017 0.00000 -0.00215 -0.00213 0.77559 D16 0.39448 0.00013 0.00000 0.06140 0.06132 0.45580 D17 -2.85461 0.00012 0.00000 0.04918 0.04909 -2.80552 D18 2.66365 0.00154 0.00000 0.03161 0.03168 2.69532 D19 -0.58544 0.00152 0.00000 0.01939 0.01945 -0.56600 D20 -1.77114 0.00094 0.00000 0.06567 0.06562 -1.70552 D21 1.26296 0.00092 0.00000 0.05344 0.05339 1.31635 D22 0.31323 0.00150 0.00000 0.02497 0.02524 0.33847 D23 -1.65242 0.00109 0.00000 0.01888 0.01924 -1.63318 D24 2.41736 0.00038 0.00000 0.01735 0.01778 2.43514 D25 2.51628 0.00206 0.00000 0.01370 0.01354 2.52982 D26 0.55063 0.00165 0.00000 0.00761 0.00754 0.55817 D27 -1.66277 0.00094 0.00000 0.00609 0.00608 -1.65670 D28 -1.70403 0.00103 0.00000 0.01256 0.01256 -1.69147 D29 2.61350 0.00061 0.00000 0.00647 0.00656 2.62006 D30 0.40010 -0.00010 0.00000 0.00495 0.00510 0.40519 D31 -0.35104 0.00058 0.00000 0.04126 0.04139 -0.30965 D32 -2.50252 0.00076 0.00000 0.04797 0.04803 -2.45449 D33 1.75645 0.00093 0.00000 0.03938 0.03944 1.79589 D34 2.81238 -0.00001 0.00000 0.02999 0.02997 2.84235 D35 0.66089 0.00017 0.00000 0.03669 0.03661 0.69751 D36 -1.36332 0.00034 0.00000 0.02810 0.02803 -1.33530 D37 -1.20111 -0.00061 0.00000 -0.01273 -0.01252 -1.21364 D38 2.93059 -0.00043 0.00000 -0.00603 -0.00589 2.92471 D39 0.90638 -0.00025 0.00000 -0.01462 -0.01447 0.89190 D40 -0.00127 -0.00023 0.00000 -0.03374 -0.03396 -0.03523 D41 -3.11957 -0.00065 0.00000 -0.02190 -0.02204 3.14157 D42 3.11742 0.00038 0.00000 -0.02189 -0.02196 3.09546 D43 -0.00088 -0.00003 0.00000 -0.01004 -0.01005 -0.01092 D44 0.92752 0.00131 0.00000 0.02577 0.02556 0.95308 D45 -2.19078 0.00090 0.00000 0.03761 0.03748 -2.15330 D46 -1.09241 0.00072 0.00000 -0.00827 -0.00815 -1.10055 D47 0.84322 -0.00007 0.00000 -0.01371 -0.01312 0.83011 D48 3.04721 0.00061 0.00000 -0.01135 -0.01096 3.03624 D49 2.82713 0.00055 0.00000 0.02021 0.01930 2.84643 D50 -1.52042 -0.00024 0.00000 0.01477 0.01433 -1.50610 D51 0.68356 0.00043 0.00000 0.01714 0.01648 0.70004 D52 0.88400 0.00058 0.00000 0.00449 0.00418 0.88818 D53 2.81963 -0.00021 0.00000 -0.00095 -0.00079 2.81884 D54 -1.25957 0.00047 0.00000 0.00141 0.00137 -1.25820 D55 -0.01762 -0.00003 0.00000 -0.02038 -0.02042 -0.03803 D56 3.10123 0.00039 0.00000 -0.03208 -0.03226 3.06897 D57 -3.05296 0.00001 0.00000 -0.00772 -0.00768 -3.06064 D58 0.06589 0.00043 0.00000 -0.01942 -0.01953 0.04636 D59 -0.15788 0.00112 0.00000 0.01671 0.01679 -0.14109 D60 2.93546 0.00071 0.00000 0.02236 0.02249 2.95795 D61 -1.84920 -0.00087 0.00000 -0.02817 -0.02837 -1.87757 D62 0.25004 -0.00153 0.00000 -0.02626 -0.02621 0.22383 D63 2.58343 -0.00012 0.00000 -0.05948 -0.05917 2.52426 D64 1.35088 -0.00041 0.00000 -0.03531 -0.03553 1.31534 D65 -2.83307 -0.00107 0.00000 -0.03340 -0.03337 -2.86644 D66 -0.49968 0.00034 0.00000 -0.06662 -0.06633 -0.56601 D67 0.00549 -0.00006 0.00000 -0.00216 -0.00220 0.00329 D68 3.12896 0.00031 0.00000 -0.00709 -0.00716 3.12180 D69 1.56756 0.00118 0.00000 0.02212 0.02193 1.58950 D70 0.16091 -0.00095 0.00000 -0.01485 -0.01485 0.14605 D71 -2.99247 0.00020 0.00000 -0.01751 -0.01752 -3.01000 D72 -1.54947 0.00069 0.00000 0.02883 0.02869 -1.52078 D73 -2.95613 -0.00143 0.00000 -0.00814 -0.00809 -2.96422 D74 0.17368 -0.00029 0.00000 -0.01080 -0.01076 0.16291 D75 0.36662 -0.00003 0.00000 0.01264 0.01254 0.37916 D76 -1.61623 -0.00064 0.00000 -0.00693 -0.00696 -1.62319 D77 2.35700 -0.00070 0.00000 0.03365 0.03370 2.39070 D78 1.74029 0.00222 0.00000 0.04395 0.04387 1.78416 D79 -0.24256 0.00160 0.00000 0.02437 0.02437 -0.21819 D80 -2.55251 0.00154 0.00000 0.06496 0.06502 -2.48749 D81 -1.38909 0.00103 0.00000 0.04670 0.04664 -1.34245 D82 2.91126 0.00041 0.00000 0.02713 0.02714 2.93839 D83 0.60130 0.00036 0.00000 0.06771 0.06780 0.66910 Item Value Threshold Converged? Maximum Force 0.013356 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.198389 0.001800 NO RMS Displacement 0.039219 0.001200 NO Predicted change in Energy=-6.400158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511610 0.766146 1.260459 2 6 0 1.571587 1.254124 -0.167549 3 6 0 2.412420 -1.399404 0.399509 4 6 0 1.500720 -0.749309 1.366128 5 1 0 2.418068 1.169683 1.792028 6 1 0 0.618974 1.187055 1.795406 7 1 0 1.761503 -1.053887 2.415332 8 1 0 0.452851 -1.127550 1.164437 9 6 0 2.509956 0.573483 -0.985967 10 6 0 2.897718 -0.752990 -0.698964 11 1 0 2.676424 -2.449099 0.607126 12 1 0 1.673348 2.369383 -0.193493 13 1 0 2.858146 1.041691 -1.921062 14 1 0 3.575694 -1.269666 -1.398187 15 6 0 -1.025262 0.975702 0.123811 16 8 0 -1.497976 -0.329372 0.177327 17 6 0 -0.960759 -1.030044 -0.957205 18 6 0 -0.138356 -0.111576 -1.706735 19 6 0 0.018262 1.096911 -0.978971 20 1 0 0.293728 -0.344329 -2.673399 21 1 0 0.031050 2.059463 -1.532351 22 8 0 -1.521526 1.790073 0.888975 23 8 0 -1.286593 -2.207932 -1.016357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510274 0.000000 3 C 2.498460 2.840734 0.000000 4 C 1.519173 2.524070 1.479248 0.000000 5 H 1.125644 2.136259 2.922218 2.169205 0.000000 6 H 1.122556 2.182925 3.443073 2.170544 1.799182 7 H 2.169954 3.469043 2.146304 1.123212 2.400802 8 H 2.171699 2.949258 2.121068 1.132155 3.087593 9 C 2.465816 1.419020 2.412745 2.881091 2.842738 10 C 2.840495 2.463642 1.363821 2.493235 3.183046 11 H 3.481586 3.941402 1.102117 2.201738 3.816586 12 H 2.170370 1.120193 3.886083 3.491197 2.436429 13 H 3.465713 2.185217 3.397450 3.981947 3.741269 14 H 3.933621 3.449700 2.145168 3.495386 4.179473 15 C 2.787760 2.627934 4.187457 3.301454 3.831071 16 O 3.380968 3.471111 4.060238 3.252963 4.493309 17 C 3.775837 3.500537 3.654509 3.396405 4.879914 18 C 3.506712 2.675469 3.549820 3.540587 4.518659 19 C 2.711926 1.759529 3.723411 3.332521 3.666443 20 H 4.265165 3.235315 3.878763 4.235400 5.171566 21 H 3.415336 2.210093 4.622420 4.295382 4.188205 22 O 3.222785 3.312224 5.088052 3.976192 4.089107 23 O 4.675358 4.568972 4.042412 3.946255 5.746288 6 7 8 9 10 6 H 0.000000 7 H 2.590656 0.000000 8 H 2.404810 1.811832 0.000000 9 C 3.418819 3.844132 3.427744 0.000000 10 C 3.895938 3.328718 3.096761 1.411474 0.000000 11 H 4.343585 2.460347 2.646009 3.420769 2.152122 12 H 2.542701 4.304941 3.944886 2.133820 3.391725 13 H 4.341332 4.939472 4.473405 1.102206 2.171628 14 H 4.997670 4.228567 4.042200 2.168622 1.102505 15 C 2.354233 4.139609 2.773335 3.727084 4.365216 16 O 3.065812 4.019675 2.327488 4.269885 4.502162 17 C 3.871428 4.334199 2.551306 3.823348 3.877021 18 C 3.811166 4.635607 3.102476 2.828846 3.262631 19 C 2.840097 4.380196 3.119501 2.546088 3.433919 20 H 4.735097 5.343503 3.920171 2.932826 3.293351 21 H 3.490089 5.317106 4.196145 2.941368 4.101489 22 O 2.401455 4.603928 3.533634 4.609593 5.340266 23 O 4.802409 4.732779 2.991447 4.706483 4.441403 11 12 13 14 15 11 H 0.000000 12 H 4.986474 0.000000 13 H 4.313974 2.480123 0.000000 14 H 2.494199 4.279356 2.476014 0.000000 15 C 5.066097 3.053772 4.389388 5.341063 0.000000 16 O 4.701445 4.180680 5.025818 5.395232 1.389079 17 C 4.205942 4.367824 4.450297 4.564131 2.279424 18 C 4.329082 3.424519 3.217916 3.902633 2.306442 19 C 4.706986 2.230576 2.992579 4.293222 1.523077 20 H 4.568275 3.926515 3.010532 3.640565 3.362529 21 H 5.648230 2.141432 3.029757 4.864731 2.243481 22 O 5.972671 3.422653 5.257177 6.369832 1.222683 23 O 4.289448 5.512728 5.343913 4.966687 3.391726 16 17 18 19 20 16 O 0.000000 17 C 1.437604 0.000000 18 C 2.333601 1.442819 0.000000 19 C 2.381236 2.341558 1.419370 0.000000 20 H 3.367056 2.233667 1.084117 2.241459 0.000000 21 H 3.311715 3.295381 2.184610 1.110361 2.673800 22 O 2.235854 3.417002 3.502448 2.518063 4.532254 23 O 2.235744 1.223555 2.487927 3.553313 2.952325 21 22 23 21 H 0.000000 22 O 2.888924 0.000000 23 O 4.495898 4.435034 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 -1.063599 -1.337006 0.865738 2 6 0 -0.993801 -1.193118 -0.636044 3 6 0 -2.087203 0.942061 0.885550 4 6 0 -1.186082 -0.002486 1.581240 5 1 0 -1.964367 -1.969584 1.101398 6 1 0 -0.173814 -1.895657 1.261117 7 1 0 -1.536043 -0.172694 2.634883 8 1 0 -0.163031 0.477841 1.647777 9 6 0 -1.933200 -0.283440 -1.187074 10 6 0 -2.447615 0.784102 -0.420268 11 1 0 -2.450456 1.797087 1.478543 12 1 0 -1.000116 -2.201400 -1.124060 13 1 0 -2.182296 -0.340015 -2.259272 14 1 0 -3.121721 1.508618 -0.906246 15 6 0 1.547552 -0.928981 -0.021399 16 8 0 1.905214 0.259242 0.602896 17 6 0 1.382731 1.338171 -0.190596 18 6 0 0.688144 0.771521 -1.321164 19 6 0 0.588288 -0.635977 -1.167577 20 1 0 0.298940 1.360980 -2.143580 21 1 0 0.690426 -1.282816 -2.064275 22 8 0 2.061741 -1.960598 0.386438 23 8 0 1.611944 2.449926 0.266076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1698636 0.8169551 0.6737706 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.0311786873 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.006298 -0.011632 0.003226 Ang= 1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.277742036635E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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 -0.000566259 -0.002578072 0.000485206 2 6 0.010493796 0.001103905 -0.000014361 3 6 -0.000782620 0.001746135 0.000068603 4 6 0.001202347 0.001248133 -0.001213310 5 1 0.000024056 -0.000293209 -0.000070333 6 1 0.000327969 -0.000147776 0.000000009 7 1 0.000214457 -0.000243879 -0.000381561 8 1 0.000687082 -0.000960869 0.000975443 9 6 -0.003688569 0.006697362 0.000869905 10 6 -0.000233263 -0.004235804 0.002173889 11 1 -0.000068263 -0.000551284 -0.000765395 12 1 -0.001755526 -0.000118551 -0.000414096 13 1 0.000665696 0.000578384 0.000810333 14 1 0.000133297 0.000391064 0.000202610 15 6 -0.000822395 0.002037102 0.000962046 16 8 -0.001269752 -0.000365361 -0.001621261 17 6 -0.002070865 0.000014861 0.001134871 18 6 0.001699740 0.000035494 0.000516941 19 6 -0.004786349 -0.003525760 -0.005085875 20 1 0.000849136 -0.001150124 0.000461043 21 1 -0.000406977 -0.000155453 0.000345613 22 8 0.000980700 -0.000409190 0.000440121 23 8 -0.000827437 0.000882893 0.000119560 ------------------------------------------------------------------- Cartesian Forces: Max 0.010493796 RMS 0.002094444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005723821 RMS 0.000953565 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 --- -0.01553 0.00104 0.00848 0.01071 0.01231 Eigenvalues --- 0.01386 0.01623 0.01865 0.02423 0.02659 Eigenvalues --- 0.02763 0.02973 0.03267 0.03456 0.03947 Eigenvalues --- 0.04120 0.04238 0.04426 0.04539 0.04877 Eigenvalues --- 0.05153 0.05598 0.06333 0.06984 0.07633 Eigenvalues --- 0.08463 0.08853 0.09176 0.09887 0.10399 Eigenvalues --- 0.10725 0.12541 0.13655 0.13858 0.14771 Eigenvalues --- 0.16466 0.17450 0.18988 0.21030 0.27509 Eigenvalues --- 0.28274 0.30267 0.31900 0.32719 0.35331 Eigenvalues --- 0.36780 0.37446 0.37780 0.38465 0.39471 Eigenvalues --- 0.39877 0.40166 0.40712 0.41928 0.42092 Eigenvalues --- 0.43609 0.46047 0.49040 0.53520 0.61505 Eigenvalues --- 0.74790 1.34766 1.36029 Eigenvectors required to have negative eigenvalues: R7 R11 D66 D83 D80 1 0.44972 0.32092 0.24741 -0.24597 -0.24045 D63 D77 D81 D4 D78 1 0.22817 -0.17605 -0.14651 0.14365 -0.14099 RFO step: Lambda0=6.350514063D-04 Lambda=-2.62242340D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.03984480 RMS(Int)= 0.00581158 Iteration 2 RMS(Cart)= 0.00937846 RMS(Int)= 0.00030698 Iteration 3 RMS(Cart)= 0.00001615 RMS(Int)= 0.00030675 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85400 0.00123 0.00000 0.00500 0.00516 2.85916 R2 2.87082 -0.00110 0.00000 -0.00504 -0.00507 2.86575 R3 2.12716 -0.00012 0.00000 -0.00026 -0.00026 2.12690 R4 2.12132 -0.00032 0.00000 -0.00036 -0.00036 2.12097 R5 2.68156 -0.00485 0.00000 -0.00415 -0.00441 2.67715 R6 2.11686 -0.00027 0.00000 -0.00124 -0.00124 2.11561 R7 3.32503 0.00572 0.00000 -0.01871 -0.01818 3.30684 R8 2.79537 -0.00247 0.00000 -0.00550 -0.00558 2.78979 R9 2.57725 -0.00176 0.00000 -0.00264 -0.00214 2.57511 R10 2.08270 0.00036 0.00000 0.00083 0.00083 2.08353 R11 6.70819 0.00145 0.00000 -0.27846 -0.27908 6.42910 R12 2.12256 -0.00024 0.00000 0.00079 0.00079 2.12335 R13 2.13946 -0.00049 0.00000 -0.00018 -0.00018 2.13928 R14 2.66730 0.00357 0.00000 -0.00102 -0.00081 2.66649 R15 2.08287 -0.00023 0.00000 -0.00067 -0.00067 2.08220 R16 2.08343 -0.00023 0.00000 0.00033 0.00033 2.08376 R17 2.62498 0.00014 0.00000 0.00106 0.00092 2.62590 R18 2.87820 0.00085 0.00000 0.00325 0.00314 2.88134 R19 2.31054 -0.00040 0.00000 -0.00042 -0.00042 2.31012 R20 2.71668 -0.00079 0.00000 -0.00114 -0.00111 2.71557 R21 2.72653 0.00182 0.00000 -0.00673 -0.00657 2.71996 R22 2.31218 -0.00064 0.00000 0.00048 0.00048 2.31266 R23 2.68222 -0.00057 0.00000 0.00076 0.00119 2.68341 R24 2.04868 0.00017 0.00000 0.00060 0.00060 2.04928 R25 2.09828 -0.00031 0.00000 0.00090 0.00090 2.09918 A1 1.96966 0.00022 0.00000 0.00197 0.00173 1.97138 A2 1.87413 -0.00034 0.00000 -0.00253 -0.00244 1.87169 A3 1.94015 0.00040 0.00000 -0.00221 -0.00216 1.93799 A4 1.90767 0.00002 0.00000 -0.00167 -0.00155 1.90612 A5 1.91260 -0.00036 0.00000 0.00174 0.00177 1.91438 A6 1.85551 0.00005 0.00000 0.00263 0.00260 1.85811 A7 2.00051 0.00012 0.00000 -0.00870 -0.00923 1.99128 A8 1.92537 0.00063 0.00000 0.00436 0.00447 1.92984 A9 1.95208 -0.00010 0.00000 -0.00610 -0.00635 1.94573 A10 1.98681 -0.00019 0.00000 0.00679 0.00704 1.99385 A11 1.84934 -0.00028 0.00000 -0.00883 -0.00856 1.84078 A12 1.72994 -0.00028 0.00000 0.01472 0.01471 1.74464 A13 2.13806 0.00033 0.00000 -0.00042 -0.00171 2.13635 A14 2.02986 -0.00035 0.00000 -0.00365 -0.00308 2.02678 A15 1.35453 0.00073 0.00000 0.03039 0.03063 1.38516 A16 2.11521 0.00002 0.00000 0.00416 0.00484 2.12005 A17 1.16565 0.00026 0.00000 0.02557 0.02600 1.19165 A18 2.25162 -0.00063 0.00000 -0.06315 -0.06312 2.18850 A19 1.96983 0.00017 0.00000 0.00780 0.00767 1.97750 A20 1.90447 0.00064 0.00000 0.00563 0.00551 1.90998 A21 1.92637 -0.00055 0.00000 -0.00445 -0.00440 1.92197 A22 1.88305 -0.00053 0.00000 -0.00479 -0.00476 1.87829 A23 1.86576 -0.00004 0.00000 -0.00262 -0.00269 1.86307 A24 2.11200 -0.00036 0.00000 -0.00624 -0.00688 2.10512 A25 2.08800 -0.00007 0.00000 0.00254 0.00275 2.09075 A26 2.07708 0.00043 0.00000 0.00160 0.00184 2.07892 A27 2.10767 -0.00022 0.00000 0.00411 0.00434 2.11200 A28 2.10309 0.00034 0.00000 -0.00071 -0.00083 2.10227 A29 2.07190 -0.00010 0.00000 -0.00351 -0.00363 2.06827 A30 1.91327 0.00013 0.00000 0.00071 0.00052 1.91380 A31 2.05278 0.00002 0.00000 0.00012 0.00021 2.05299 A32 2.31610 -0.00017 0.00000 -0.00056 -0.00047 2.31563 A33 1.87585 0.00009 0.00000 0.00079 0.00071 1.87656 A34 1.88884 0.00018 0.00000 0.00148 0.00171 1.89056 A35 1.99088 -0.00084 0.00000 -0.00105 -0.00117 1.98971 A36 2.40312 0.00067 0.00000 -0.00048 -0.00060 2.40252 A37 1.44084 0.00213 0.00000 0.01776 0.01849 1.45932 A38 1.49610 0.00019 0.00000 0.04055 0.04016 1.53626 A39 1.73633 -0.00118 0.00000 -0.04661 -0.04696 1.68937 A40 1.91615 -0.00026 0.00000 0.00345 0.00288 1.91903 A41 2.15762 0.00010 0.00000 0.00186 0.00187 2.15949 A42 2.20931 0.00018 0.00000 -0.00524 -0.00469 2.20462 A43 1.85257 0.00071 0.00000 0.00303 0.00241 1.85498 A44 1.99318 -0.00022 0.00000 -0.00119 -0.00077 1.99241 A45 1.71349 -0.00074 0.00000 0.00847 0.00873 1.72222 A46 1.80071 0.00017 0.00000 -0.00030 -0.00012 1.80058 A47 2.02387 -0.00089 0.00000 -0.01542 -0.01539 2.00848 A48 2.07581 0.00093 0.00000 0.00525 0.00487 2.08068 A49 3.89621 -0.00038 0.00000 0.00335 0.00327 3.89947 A50 2.14484 0.00011 0.00000 -0.00033 -0.00016 2.14468 D1 -0.78021 0.00005 0.00000 -0.02135 -0.02151 -0.80172 D2 -3.05030 -0.00036 0.00000 -0.02728 -0.02740 -3.07770 D3 1.32527 -0.00032 0.00000 -0.04415 -0.04416 1.28111 D4 1.32317 -0.00002 0.00000 -0.02393 -0.02403 1.29915 D5 -0.94692 -0.00043 0.00000 -0.02986 -0.02991 -0.97683 D6 -2.85452 -0.00039 0.00000 -0.04673 -0.04668 -2.90120 D7 -2.93721 0.00006 0.00000 -0.02343 -0.02348 -2.96069 D8 1.07588 -0.00035 0.00000 -0.02936 -0.02937 1.04652 D9 -0.83172 -0.00031 0.00000 -0.04622 -0.04613 -0.87786 D10 0.69671 -0.00061 0.00000 -0.03242 -0.03238 0.66432 D11 -1.39656 -0.00050 0.00000 -0.03525 -0.03516 -1.43172 D12 -1.38739 -0.00034 0.00000 -0.02936 -0.02936 -1.41675 D13 2.80253 -0.00023 0.00000 -0.03219 -0.03214 2.77039 D14 2.86886 -0.00020 0.00000 -0.03256 -0.03261 2.83625 D15 0.77559 -0.00009 0.00000 -0.03539 -0.03539 0.74020 D16 0.45580 0.00016 0.00000 0.05374 0.05374 0.50954 D17 -2.80552 0.00020 0.00000 0.03340 0.03335 -2.77217 D18 2.69532 0.00101 0.00000 0.05830 0.05816 2.75348 D19 -0.56600 0.00105 0.00000 0.03796 0.03777 -0.52822 D20 -1.70552 0.00043 0.00000 0.07376 0.07384 -1.63167 D21 1.31635 0.00047 0.00000 0.05342 0.05346 1.36981 D22 0.33847 0.00171 0.00000 0.06073 0.06065 0.39912 D23 -1.63318 0.00118 0.00000 0.05985 0.05972 -1.57347 D24 2.43514 0.00066 0.00000 0.04843 0.04829 2.48343 D25 2.52982 0.00159 0.00000 0.03980 0.03942 2.56924 D26 0.55817 0.00106 0.00000 0.03891 0.03848 0.59665 D27 -1.65670 0.00054 0.00000 0.02749 0.02705 -1.62964 D28 -1.69147 0.00117 0.00000 0.05030 0.05022 -1.64125 D29 2.62006 0.00064 0.00000 0.04941 0.04929 2.66935 D30 0.40519 0.00013 0.00000 0.03800 0.03786 0.44305 D31 -0.30965 0.00052 0.00000 0.06218 0.06225 -0.24739 D32 -2.45449 0.00041 0.00000 0.06251 0.06242 -2.39208 D33 1.79589 0.00107 0.00000 0.07084 0.07071 1.86660 D34 2.84235 0.00010 0.00000 0.05295 0.05308 2.89543 D35 0.69751 0.00000 0.00000 0.05329 0.05325 0.75075 D36 -1.33530 0.00065 0.00000 0.06162 0.06154 -1.27376 D37 -1.21364 -0.00031 0.00000 -0.00435 -0.00381 -1.21745 D38 2.92471 -0.00042 0.00000 -0.00401 -0.00365 2.92106 D39 0.89190 0.00024 0.00000 0.00431 0.00464 0.89655 D40 -0.03523 -0.00020 0.00000 -0.03426 -0.03433 -0.06956 D41 3.14157 -0.00066 0.00000 -0.03049 -0.03042 3.11115 D42 3.09546 0.00023 0.00000 -0.02464 -0.02472 3.07073 D43 -0.01092 -0.00022 0.00000 -0.02087 -0.02081 -0.03174 D44 0.95308 0.00086 0.00000 0.03872 0.03811 0.99119 D45 -2.15330 0.00040 0.00000 0.04249 0.04202 -2.11128 D46 -1.10055 0.00069 0.00000 0.00751 0.00772 -1.09283 D47 0.83011 0.00012 0.00000 0.00192 0.00270 0.83281 D48 3.03624 0.00029 0.00000 0.00138 0.00171 3.03796 D49 2.84643 0.00103 0.00000 0.05088 0.04996 2.89639 D50 -1.50610 0.00046 0.00000 0.04529 0.04494 -1.46115 D51 0.70004 0.00063 0.00000 0.04475 0.04395 0.74400 D52 0.88818 0.00073 0.00000 0.01923 0.01903 0.90721 D53 2.81884 0.00016 0.00000 0.01364 0.01401 2.83285 D54 -1.25820 0.00033 0.00000 0.01310 0.01302 -1.24519 D55 -0.03803 -0.00039 0.00000 -0.02954 -0.02960 -0.06763 D56 3.06897 0.00007 0.00000 -0.03319 -0.03338 3.03559 D57 -3.06064 -0.00039 0.00000 -0.00939 -0.00941 -3.07005 D58 0.04636 0.00006 0.00000 -0.01304 -0.01319 0.03317 D59 -0.14109 0.00082 0.00000 0.02430 0.02426 -0.11683 D60 2.95795 0.00043 0.00000 0.02996 0.02992 2.98787 D61 -1.87757 -0.00130 0.00000 -0.02681 -0.02694 -1.90451 D62 0.22383 -0.00115 0.00000 -0.02696 -0.02681 0.19703 D63 2.52426 -0.00043 0.00000 -0.03174 -0.03177 2.49249 D64 1.31534 -0.00083 0.00000 -0.03366 -0.03380 1.28154 D65 -2.86644 -0.00068 0.00000 -0.03382 -0.03367 -2.90011 D66 -0.56601 0.00004 0.00000 -0.03860 -0.03863 -0.60465 D67 0.00329 -0.00008 0.00000 -0.01258 -0.01264 -0.00935 D68 3.12180 0.00022 0.00000 -0.01456 -0.01462 3.10718 D69 1.58950 0.00037 0.00000 0.04528 0.04520 1.63470 D70 0.14605 -0.00069 0.00000 -0.00453 -0.00448 0.14158 D71 -3.01000 0.00033 0.00000 0.00076 0.00075 -3.00924 D72 -1.52078 -0.00001 0.00000 0.04797 0.04788 -1.47290 D73 -2.96422 -0.00106 0.00000 -0.00184 -0.00179 -2.96601 D74 0.16291 -0.00004 0.00000 0.00345 0.00344 0.16635 D75 0.37916 -0.00037 0.00000 -0.01276 -0.01388 0.36527 D76 -1.62319 -0.00121 0.00000 -0.01563 -0.01633 -1.63951 D77 2.39070 -0.00086 0.00000 0.00185 0.00122 2.39192 D78 1.78416 0.00202 0.00000 0.02110 0.02058 1.80473 D79 -0.21819 0.00117 0.00000 0.01822 0.01814 -0.20005 D80 -2.48749 0.00152 0.00000 0.03570 0.03568 -2.45181 D81 -1.34245 0.00096 0.00000 0.01553 0.01511 -1.32733 D82 2.93839 0.00012 0.00000 0.01265 0.01267 2.95106 D83 0.66910 0.00047 0.00000 0.03013 0.03022 0.69931 Item Value Threshold Converged? Maximum Force 0.005724 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.203947 0.001800 NO RMS Displacement 0.045329 0.001200 NO Predicted change in Energy=-1.075736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507961 0.765353 1.263355 2 6 0 1.571854 1.278359 -0.158589 3 6 0 2.356754 -1.399897 0.345919 4 6 0 1.486962 -0.748772 1.345391 5 1 0 2.418921 1.152697 1.798966 6 1 0 0.618557 1.185641 1.803751 7 1 0 1.780368 -1.070461 2.381234 8 1 0 0.431359 -1.120603 1.175094 9 6 0 2.527297 0.617518 -0.969406 10 6 0 2.872209 -0.728127 -0.721767 11 1 0 2.568500 -2.469442 0.509833 12 1 0 1.652351 2.394931 -0.170713 13 1 0 2.908045 1.109940 -1.878597 14 1 0 3.541794 -1.239232 -1.433335 15 6 0 -1.022127 0.988873 0.107178 16 8 0 -1.510303 -0.310045 0.180580 17 6 0 -0.937982 -1.049557 -0.910559 18 6 0 -0.092530 -0.161738 -1.664676 19 6 0 0.041143 1.076279 -0.982155 20 1 0 0.369834 -0.427782 -2.608835 21 1 0 0.039541 2.020723 -1.566949 22 8 0 -1.516830 1.823279 0.851118 23 8 0 -1.262088 -2.229381 -0.936539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513004 0.000000 3 C 2.500089 2.836133 0.000000 4 C 1.516492 2.525554 1.476295 0.000000 5 H 1.125506 2.136664 2.937848 2.165610 0.000000 6 H 1.122367 2.183609 3.439711 2.169372 1.800672 7 H 2.166581 3.465708 2.140854 1.123629 2.385208 8 H 2.173406 2.972282 2.114872 1.132058 3.083426 9 C 2.458887 1.416688 2.414359 2.882244 2.821710 10 C 2.834143 2.456436 1.362689 2.488469 3.177588 11 H 3.486609 3.935239 1.102557 2.197404 3.847614 12 H 2.175528 1.119535 3.894074 3.494109 2.451614 13 H 3.456998 2.184536 3.398776 3.983515 3.710194 14 H 3.927719 3.441497 2.143800 3.490588 4.174918 15 C 2.790708 2.623580 4.144883 3.293647 3.837942 16 O 3.382129 3.483928 4.021099 3.245437 4.494173 17 C 3.741983 3.504844 3.543552 3.325678 4.843578 18 C 3.463299 2.666900 3.402135 3.449624 4.475706 19 C 2.700101 1.749907 3.641055 3.292214 3.659823 20 H 4.208653 3.218614 3.690993 4.121518 5.111300 21 H 3.426782 2.209653 4.552931 4.271634 4.212399 22 O 3.230868 3.294907 5.064459 3.985288 4.103441 23 O 4.634775 4.576098 3.927945 3.867387 5.698357 6 7 8 9 10 6 H 0.000000 7 H 2.602554 0.000000 8 H 2.397710 1.810280 0.000000 9 C 3.414154 3.825436 3.465964 0.000000 10 C 3.888405 3.307253 3.116066 1.411046 0.000000 11 H 4.340062 2.465855 2.613295 3.423328 2.154358 12 H 2.535669 4.305550 3.957398 2.136033 3.397823 13 H 4.336723 4.916499 4.520434 1.101851 2.172103 14 H 4.990395 4.205002 4.061131 2.166092 1.102679 15 C 2.368316 4.155258 2.775420 3.727646 4.336023 16 O 3.066562 4.031082 2.327254 4.299424 4.493932 17 C 3.845309 4.269165 2.496016 3.845876 3.828383 18 C 3.788279 4.550045 3.042725 2.820308 3.162207 19 C 2.847216 4.352675 3.103592 2.528158 3.367286 20 H 4.704882 5.225269 3.847325 2.904311 3.148509 21 H 3.520545 5.307923 4.188109 2.918042 4.036647 22 O 2.423627 4.646128 3.544975 4.595990 5.314819 23 O 4.765332 4.648360 2.925089 4.739762 4.403669 11 12 13 14 15 11 H 0.000000 12 H 4.996459 0.000000 13 H 4.316465 2.478878 0.000000 14 H 2.497323 4.286181 2.473561 0.000000 15 C 5.001468 3.034313 4.405021 5.307260 0.000000 16 O 4.626882 4.176444 5.077240 5.384403 1.389566 17 C 4.040917 4.372836 4.515800 4.514163 2.279927 18 C 4.139453 3.437018 3.265943 3.797740 2.308143 19 C 4.602793 2.234563 3.003975 4.221340 1.524739 20 H 4.327655 3.944236 3.056199 3.478733 3.364699 21 H 5.556100 2.165794 3.025717 4.786537 2.234850 22 O 5.935811 3.378555 5.247829 6.339351 1.222461 23 O 4.101588 5.519484 5.424808 4.929958 3.391767 16 17 18 19 20 16 O 0.000000 17 C 1.437015 0.000000 18 C 2.331747 1.439341 0.000000 19 C 2.383450 2.341579 1.419997 0.000000 20 H 3.365949 2.231844 1.084434 2.239716 0.000000 21 H 3.299750 3.288315 2.188636 1.110838 2.681380 22 O 2.236233 3.419321 3.506871 2.519162 4.538508 23 O 2.234595 1.223807 2.484591 3.553573 2.950509 21 22 23 21 H 0.000000 22 O 2.882416 0.000000 23 O 4.489436 4.436741 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 -1.034131 -1.294691 0.950539 2 6 0 -1.000386 -1.244832 -0.561267 3 6 0 -2.010855 1.004081 0.840516 4 6 0 -1.134225 0.078853 1.585445 5 1 0 -1.933144 -1.904864 1.244184 6 1 0 -0.137338 -1.834195 1.356010 7 1 0 -1.493407 -0.025109 2.645030 8 1 0 -0.104697 0.547066 1.634480 9 6 0 -1.970723 -0.385661 -1.133347 10 6 0 -2.428923 0.749269 -0.431181 11 1 0 -2.311554 1.921954 1.372230 12 1 0 -0.993291 -2.279441 -0.988925 13 1 0 -2.274954 -0.525545 -2.183087 14 1 0 -3.106879 1.449146 -0.947368 15 6 0 1.550366 -0.927096 -0.036020 16 8 0 1.932729 0.276988 0.542662 17 6 0 1.349264 1.335212 -0.234991 18 6 0 0.606578 0.744738 -1.317332 19 6 0 0.542043 -0.663771 -1.149022 20 1 0 0.163503 1.315917 -2.125686 21 1 0 0.640706 -1.321231 -2.038950 22 8 0 2.077933 -1.948557 0.379554 23 8 0 1.581465 2.456529 0.196789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1751941 0.8324158 0.6788613 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1596388171 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.018276 -0.010371 -0.001874 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) = -0.288862696115E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 -0.000593322 -0.000209371 -0.000374777 2 6 0.005091957 0.001777493 0.002699364 3 6 -0.000621728 0.000768102 0.000635228 4 6 -0.000664136 -0.000197318 0.000938552 5 1 -0.000072645 -0.000028970 0.000062833 6 1 0.000117002 -0.000070226 -0.000075645 7 1 0.000146996 -0.000330674 -0.000058893 8 1 0.000342765 -0.000648124 0.001412564 9 6 -0.000947356 0.003185852 -0.002404272 10 6 0.002342858 -0.002420396 -0.001304862 11 1 0.000220808 -0.000381098 -0.001104736 12 1 -0.001589092 -0.000091813 -0.000047074 13 1 0.000962185 0.000561034 0.000773913 14 1 0.000052742 0.000122089 0.000073679 15 6 -0.000817991 0.001284675 0.000373551 16 8 -0.000756654 0.000431408 -0.000940288 17 6 -0.003905480 -0.001031538 0.001723184 18 6 0.004032545 -0.000199536 -0.001642820 19 6 -0.003812107 -0.000912867 -0.001347069 20 1 0.000593690 -0.001171761 0.000458836 21 1 0.000189060 -0.000424961 -0.000310234 22 8 0.000684691 -0.000275788 0.000467995 23 8 -0.000996789 0.000263788 -0.000009029 ------------------------------------------------------------------- Cartesian Forces: Max 0.005091957 RMS 0.001432984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004041160 RMS 0.000814307 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 --- -0.01494 -0.00061 0.00852 0.01071 0.01231 Eigenvalues --- 0.01392 0.01624 0.01860 0.02431 0.02673 Eigenvalues --- 0.02767 0.02982 0.03263 0.03475 0.03953 Eigenvalues --- 0.04123 0.04241 0.04426 0.04551 0.04880 Eigenvalues --- 0.05162 0.05612 0.06339 0.07002 0.07761 Eigenvalues --- 0.08471 0.08867 0.09227 0.09918 0.10364 Eigenvalues --- 0.10723 0.12619 0.13767 0.13879 0.14846 Eigenvalues --- 0.16503 0.17517 0.19001 0.21068 0.27566 Eigenvalues --- 0.28392 0.30332 0.31929 0.32744 0.35356 Eigenvalues --- 0.36851 0.37452 0.37784 0.38486 0.39477 Eigenvalues --- 0.39924 0.40196 0.40738 0.41938 0.42162 Eigenvalues --- 0.43649 0.46092 0.49067 0.53874 0.61660 Eigenvalues --- 0.75197 1.34767 1.36033 Eigenvectors required to have negative eigenvalues: R7 R11 D83 D66 D80 1 -0.44917 -0.28648 0.24745 -0.24538 0.24164 D63 D77 D81 D78 D4 1 -0.22677 0.17576 0.15035 0.14454 -0.14217 RFO step: Lambda0=2.499584051D-04 Lambda=-3.35167412D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.03980722 RMS(Int)= 0.00583695 Iteration 2 RMS(Cart)= 0.00951761 RMS(Int)= 0.00028796 Iteration 3 RMS(Cart)= 0.00001646 RMS(Int)= 0.00028771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85916 0.00055 0.00000 -0.00259 -0.00242 2.85675 R2 2.86575 0.00063 0.00000 0.00484 0.00489 2.87064 R3 2.12690 -0.00004 0.00000 -0.00045 -0.00045 2.12645 R4 2.12097 -0.00016 0.00000 0.00000 0.00000 2.12097 R5 2.67715 0.00076 0.00000 0.00970 0.00943 2.68658 R6 2.11561 -0.00021 0.00000 -0.00104 -0.00104 2.11458 R7 3.30684 0.00357 0.00000 -0.00963 -0.00939 3.29746 R8 2.78979 0.00094 0.00000 0.00470 0.00466 2.79445 R9 2.57511 0.00163 0.00000 0.00884 0.00934 2.58445 R10 2.08353 0.00025 0.00000 0.00019 0.00019 2.08372 R11 6.42910 0.00123 0.00000 -0.27891 -0.27935 6.14976 R12 2.12335 0.00008 0.00000 0.00053 0.00053 2.12388 R13 2.13928 -0.00032 0.00000 -0.00269 -0.00269 2.13659 R14 2.66649 0.00243 0.00000 -0.00201 -0.00179 2.66470 R15 2.08220 -0.00006 0.00000 -0.00101 -0.00101 2.08119 R16 2.08376 -0.00007 0.00000 -0.00047 -0.00047 2.08329 R17 2.62590 -0.00010 0.00000 0.00038 0.00015 2.62605 R18 2.88134 0.00071 0.00000 -0.00065 -0.00076 2.88058 R19 2.31012 -0.00018 0.00000 -0.00024 -0.00024 2.30987 R20 2.71557 -0.00020 0.00000 -0.00135 -0.00138 2.71418 R21 2.71996 0.00404 0.00000 0.00393 0.00414 2.72410 R22 2.31266 0.00001 0.00000 -0.00026 -0.00026 2.31240 R23 2.68341 0.00146 0.00000 0.00688 0.00712 2.69052 R24 2.04928 0.00014 0.00000 -0.00011 -0.00011 2.04918 R25 2.09918 -0.00020 0.00000 -0.00003 -0.00003 2.09915 A1 1.97138 0.00025 0.00000 -0.00017 -0.00023 1.97115 A2 1.87169 -0.00044 0.00000 -0.00095 -0.00086 1.87083 A3 1.93799 0.00036 0.00000 0.00092 0.00087 1.93886 A4 1.90612 0.00014 0.00000 0.00198 0.00196 1.90809 A5 1.91438 -0.00034 0.00000 -0.00373 -0.00367 1.91071 A6 1.85811 0.00002 0.00000 0.00223 0.00222 1.86033 A7 1.99128 0.00067 0.00000 0.00306 0.00269 1.99397 A8 1.92984 0.00018 0.00000 0.00127 0.00130 1.93114 A9 1.94573 0.00002 0.00000 -0.00314 -0.00325 1.94248 A10 1.99385 -0.00032 0.00000 0.00186 0.00209 1.99594 A11 1.84078 -0.00048 0.00000 -0.01439 -0.01417 1.82661 A12 1.74464 -0.00023 0.00000 0.01116 0.01115 1.75580 A13 2.13635 0.00101 0.00000 0.01289 0.01168 2.14803 A14 2.02678 -0.00042 0.00000 -0.00699 -0.00639 2.02039 A15 1.38516 0.00062 0.00000 0.03341 0.03340 1.41855 A16 2.12005 -0.00058 0.00000 -0.00588 -0.00540 2.11465 A17 1.19165 0.00060 0.00000 0.03100 0.03110 1.22275 A18 2.18850 -0.00052 0.00000 -0.05466 -0.05478 2.13372 A19 1.97750 -0.00033 0.00000 -0.00366 -0.00382 1.97368 A20 1.90998 0.00035 0.00000 0.00392 0.00386 1.91384 A21 1.92197 -0.00024 0.00000 -0.00386 -0.00379 1.91818 A22 1.87829 0.00001 0.00000 0.00165 0.00178 1.88007 A23 1.86307 -0.00030 0.00000 0.00048 0.00040 1.86347 A24 2.10512 -0.00029 0.00000 -0.01022 -0.01065 2.09446 A25 2.09075 0.00008 0.00000 0.00237 0.00256 2.09331 A26 2.07892 0.00024 0.00000 0.00648 0.00667 2.08559 A27 2.11200 -0.00108 0.00000 -0.00644 -0.00607 2.10594 A28 2.10227 0.00061 0.00000 0.00044 0.00022 2.10249 A29 2.06827 0.00047 0.00000 0.00559 0.00536 2.07363 A30 1.91380 0.00063 0.00000 0.00141 0.00126 1.91505 A31 2.05299 -0.00031 0.00000 -0.00101 -0.00094 2.05205 A32 2.31563 -0.00034 0.00000 -0.00017 -0.00011 2.31553 A33 1.87656 0.00063 0.00000 0.00212 0.00202 1.87858 A34 1.89056 -0.00032 0.00000 0.00097 0.00133 1.89189 A35 1.98971 -0.00053 0.00000 0.00210 0.00191 1.99162 A36 2.40252 0.00086 0.00000 -0.00318 -0.00336 2.39916 A37 1.45932 0.00249 0.00000 0.02635 0.02718 1.48651 A38 1.53626 0.00013 0.00000 0.04005 0.03966 1.57592 A39 1.68937 -0.00131 0.00000 -0.04927 -0.04963 1.63975 A40 1.91903 -0.00076 0.00000 -0.00152 -0.00224 1.91679 A41 2.15949 0.00028 0.00000 -0.00284 -0.00273 2.15676 A42 2.20462 0.00049 0.00000 0.00446 0.00501 2.20963 A43 1.85498 0.00086 0.00000 0.00423 0.00369 1.85867 A44 1.99241 -0.00015 0.00000 -0.00612 -0.00600 1.98641 A45 1.72222 -0.00080 0.00000 0.00082 0.00118 1.72340 A46 1.80058 0.00010 0.00000 0.00182 0.00217 1.80275 A47 2.00848 -0.00057 0.00000 -0.00056 -0.00064 2.00785 A48 2.08068 0.00059 0.00000 -0.00011 -0.00038 2.08030 A49 3.89947 -0.00057 0.00000 -0.00752 -0.00762 3.89185 A50 2.14468 0.00024 0.00000 -0.00322 -0.00313 2.14155 D1 -0.80172 -0.00004 0.00000 -0.02025 -0.02020 -0.82193 D2 -3.07770 -0.00035 0.00000 -0.02668 -0.02670 -3.10440 D3 1.28111 -0.00019 0.00000 -0.03912 -0.03909 1.24202 D4 1.29915 -0.00001 0.00000 -0.01853 -0.01848 1.28067 D5 -0.97683 -0.00032 0.00000 -0.02496 -0.02497 -1.00181 D6 -2.90120 -0.00015 0.00000 -0.03740 -0.03736 -2.93857 D7 -2.96069 -0.00005 0.00000 -0.01592 -0.01586 -2.97655 D8 1.04652 -0.00036 0.00000 -0.02235 -0.02235 1.02416 D9 -0.87786 -0.00020 0.00000 -0.03480 -0.03475 -0.91260 D10 0.66432 -0.00068 0.00000 -0.03307 -0.03296 0.63137 D11 -1.43172 -0.00072 0.00000 -0.03552 -0.03540 -1.46713 D12 -1.41675 -0.00038 0.00000 -0.03312 -0.03306 -1.44981 D13 2.77039 -0.00042 0.00000 -0.03556 -0.03551 2.73488 D14 2.83625 -0.00029 0.00000 -0.03482 -0.03477 2.80148 D15 0.74020 -0.00033 0.00000 -0.03727 -0.03722 0.70299 D16 0.50954 0.00016 0.00000 0.04323 0.04322 0.55276 D17 -2.77217 0.00046 0.00000 0.03248 0.03245 -2.73972 D18 2.75348 0.00075 0.00000 0.04964 0.04958 2.80306 D19 -0.52822 0.00105 0.00000 0.03890 0.03881 -0.48942 D20 -1.63167 0.00006 0.00000 0.05549 0.05561 -1.57607 D21 1.36981 0.00036 0.00000 0.04474 0.04484 1.41464 D22 0.39912 0.00122 0.00000 0.05716 0.05713 0.45626 D23 -1.57347 0.00065 0.00000 0.05548 0.05533 -1.51814 D24 2.48343 0.00056 0.00000 0.05834 0.05820 2.54163 D25 2.56924 0.00174 0.00000 0.04947 0.04922 2.61845 D26 0.59665 0.00117 0.00000 0.04778 0.04741 0.64406 D27 -1.62964 0.00108 0.00000 0.05064 0.05029 -1.57936 D28 -1.64125 0.00113 0.00000 0.05103 0.05102 -1.59023 D29 2.66935 0.00056 0.00000 0.04935 0.04921 2.71856 D30 0.44305 0.00047 0.00000 0.05221 0.05209 0.49514 D31 -0.24739 0.00065 0.00000 0.05987 0.06008 -0.18732 D32 -2.39208 0.00042 0.00000 0.06308 0.06321 -2.32887 D33 1.86660 0.00089 0.00000 0.06364 0.06375 1.93035 D34 2.89543 0.00028 0.00000 0.04269 0.04275 2.93819 D35 0.75075 0.00004 0.00000 0.04591 0.04588 0.79663 D36 -1.27376 0.00052 0.00000 0.04647 0.04643 -1.22733 D37 -1.21745 -0.00005 0.00000 -0.00367 -0.00352 -1.22097 D38 2.92106 -0.00029 0.00000 -0.00045 -0.00039 2.92066 D39 0.89655 0.00018 0.00000 0.00011 0.00015 0.89670 D40 -0.06956 -0.00020 0.00000 -0.03749 -0.03761 -0.10717 D41 3.11115 -0.00043 0.00000 -0.02500 -0.02508 3.08607 D42 3.07073 0.00019 0.00000 -0.01941 -0.01938 3.05135 D43 -0.03174 -0.00003 0.00000 -0.00693 -0.00685 -0.03859 D44 0.99119 0.00044 0.00000 0.02947 0.02927 1.02047 D45 -2.11128 0.00022 0.00000 0.04196 0.04180 -2.06948 D46 -1.09283 0.00119 0.00000 0.01985 0.01991 -1.07293 D47 0.83281 0.00021 0.00000 0.01096 0.01189 0.84469 D48 3.03796 0.00067 0.00000 0.01815 0.01859 3.05655 D49 2.89639 0.00075 0.00000 0.04590 0.04470 2.94109 D50 -1.46115 -0.00024 0.00000 0.03702 0.03668 -1.42448 D51 0.74400 0.00022 0.00000 0.04421 0.04338 0.78738 D52 0.90721 0.00104 0.00000 0.02797 0.02752 0.93473 D53 2.83285 0.00006 0.00000 0.01908 0.01950 2.85235 D54 -1.24519 0.00051 0.00000 0.02628 0.02620 -1.21899 D55 -0.06763 -0.00011 0.00000 -0.01581 -0.01583 -0.08346 D56 3.03559 0.00011 0.00000 -0.02816 -0.02826 3.00733 D57 -3.07005 -0.00040 0.00000 -0.00482 -0.00478 -3.07483 D58 0.03317 -0.00017 0.00000 -0.01717 -0.01722 0.01595 D59 -0.11683 0.00055 0.00000 0.01375 0.01378 -0.10305 D60 2.98787 0.00014 0.00000 0.01923 0.01928 3.00715 D61 -1.90451 -0.00126 0.00000 -0.01621 -0.01617 -1.92068 D62 0.19703 -0.00100 0.00000 -0.02040 -0.02030 0.17673 D63 2.49249 -0.00055 0.00000 -0.01943 -0.01947 2.47302 D64 1.28154 -0.00077 0.00000 -0.02280 -0.02278 1.25876 D65 -2.90011 -0.00051 0.00000 -0.02699 -0.02691 -2.92702 D66 -0.60465 -0.00006 0.00000 -0.02602 -0.02608 -0.63072 D67 -0.00935 0.00013 0.00000 -0.00202 -0.00210 -0.01144 D68 3.10718 0.00033 0.00000 -0.00550 -0.00561 3.10156 D69 1.63470 0.00026 0.00000 0.04109 0.04087 1.67556 D70 0.14158 -0.00091 0.00000 -0.01192 -0.01182 0.12976 D71 -3.00924 0.00031 0.00000 -0.00062 -0.00067 -3.00991 D72 -1.47290 0.00002 0.00000 0.04566 0.04546 -1.42743 D73 -2.96601 -0.00116 0.00000 -0.00735 -0.00722 -2.97324 D74 0.16635 0.00007 0.00000 0.00395 0.00392 0.17027 D75 0.36527 -0.00051 0.00000 -0.02068 -0.02166 0.34361 D76 -1.63951 -0.00152 0.00000 -0.02397 -0.02455 -1.66407 D77 2.39192 -0.00128 0.00000 -0.02478 -0.02536 2.36656 D78 1.80473 0.00226 0.00000 0.02241 0.02192 1.82665 D79 -0.20005 0.00125 0.00000 0.01912 0.01903 -0.18103 D80 -2.45181 0.00149 0.00000 0.01831 0.01822 -2.43359 D81 -1.32733 0.00100 0.00000 0.01080 0.01040 -1.31693 D82 2.95106 -0.00001 0.00000 0.00751 0.00751 2.95857 D83 0.69931 0.00023 0.00000 0.00670 0.00670 0.70601 Item Value Threshold Converged? Maximum Force 0.004041 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.184601 0.001800 NO RMS Displacement 0.044800 0.001200 NO Predicted change in Energy=-1.312283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504050 0.763801 1.270922 2 6 0 1.572338 1.296045 -0.142360 3 6 0 2.306963 -1.392718 0.290853 4 6 0 1.472597 -0.753755 1.331186 5 1 0 2.416448 1.139141 1.812104 6 1 0 0.614906 1.178454 1.816084 7 1 0 1.802516 -1.095738 2.349700 8 1 0 0.411206 -1.117928 1.192753 9 6 0 2.544230 0.657648 -0.960308 10 6 0 2.857151 -0.701604 -0.753210 11 1 0 2.478578 -2.475163 0.412146 12 1 0 1.632580 2.413408 -0.140681 13 1 0 2.947845 1.178654 -1.842663 14 1 0 3.515408 -1.211319 -1.475870 15 6 0 -1.024466 1.006581 0.084804 16 8 0 -1.525490 -0.285868 0.183122 17 6 0 -0.924509 -1.066206 -0.862251 18 6 0 -0.046512 -0.210952 -1.620987 19 6 0 0.062066 1.057292 -0.983127 20 1 0 0.442509 -0.516850 -2.539223 21 1 0 0.067599 1.977772 -1.604905 22 8 0 -1.523973 1.862960 0.799788 23 8 0 -1.252448 -2.245103 -0.857579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511725 0.000000 3 C 2.501155 2.820778 0.000000 4 C 1.519077 2.526453 1.478760 0.000000 5 H 1.125268 2.134729 2.955757 2.169145 0.000000 6 H 1.122370 2.183118 3.435157 2.168914 1.801975 7 H 2.170421 3.461787 2.140446 1.123908 2.379203 8 H 2.177458 2.992995 2.117269 1.130635 3.082037 9 C 2.464069 1.421677 2.413649 2.896792 2.816812 10 C 2.841726 2.452444 1.367631 2.502882 3.188008 11 H 3.489712 3.918004 1.102657 2.195422 3.876459 12 H 2.174936 1.118987 3.889422 3.496127 2.459994 13 H 3.457031 2.190167 3.402143 3.997984 3.693408 14 H 3.935928 3.441023 2.148152 3.501714 4.188454 15 C 2.803428 2.622743 4.110658 3.299632 3.852405 16 O 3.385739 3.493555 3.990541 3.244301 4.497011 17 C 3.714465 3.511797 3.446544 3.264185 4.814324 18 C 3.423087 2.660461 3.254312 3.364171 4.435654 19 C 2.691876 1.744940 3.558811 3.259683 3.655561 20 H 4.157421 3.210616 3.500381 4.012141 5.056954 21 H 3.436204 2.206361 4.468652 4.249222 4.230406 22 O 3.255616 3.285753 5.053169 4.013603 4.132264 23 O 4.602424 4.585923 3.835996 3.800090 5.660487 6 7 8 9 10 6 H 0.000000 7 H 2.620517 0.000000 8 H 2.388180 1.809630 0.000000 9 C 3.420802 3.818462 3.512569 0.000000 10 C 3.894040 3.300855 3.153212 1.410098 0.000000 11 H 4.335116 2.472648 2.593350 3.420884 2.155663 12 H 2.527785 4.306388 3.967383 2.141398 3.402656 13 H 4.339243 4.905155 4.574120 1.101318 2.174972 14 H 4.996086 4.193130 4.094672 2.168416 1.102428 15 C 2.390484 4.188236 2.793250 3.734917 4.322859 16 O 3.064653 4.052847 2.337193 4.331314 4.500788 17 C 3.818609 4.213569 2.451500 3.874718 3.800760 18 C 3.765817 4.468568 2.991529 2.811211 3.070022 19 C 2.855853 4.332717 3.096439 2.514235 3.310450 20 H 4.676802 5.107475 3.780202 2.879176 3.009065 21 H 3.555505 5.300500 4.186683 2.879572 3.960561 22 O 2.464997 4.713984 3.575616 4.593582 5.308770 23 O 4.728237 4.576077 2.870911 4.780302 4.391138 11 12 13 14 15 11 H 0.000000 12 H 4.991939 0.000000 13 H 4.319115 2.480178 0.000000 14 H 2.497383 4.297256 2.483674 0.000000 15 C 4.949850 3.014945 4.418595 5.288216 0.000000 16 O 4.569248 4.167054 5.124388 5.386962 1.389646 17 C 3.897467 4.378022 4.582109 4.484467 2.281085 18 C 3.954284 3.449336 3.308522 3.702575 2.312683 19 C 4.501618 2.239482 3.013511 4.161125 1.524335 20 H 4.085480 3.969343 3.104294 3.325013 3.370219 21 H 5.450683 2.186983 2.998489 4.698334 2.234039 22 O 5.915234 3.339356 5.239081 6.326544 1.222332 23 O 3.947872 5.526215 5.507719 4.917667 3.393156 16 17 18 19 20 16 O 0.000000 17 C 1.436284 0.000000 18 C 2.334051 1.441533 0.000000 19 C 2.384229 2.344608 1.423762 0.000000 20 H 3.367126 2.232211 1.084377 2.245907 0.000000 21 H 3.295305 3.286581 2.191756 1.110820 2.690102 22 O 2.235563 3.420782 3.513425 2.518611 4.547477 23 O 2.235221 1.223668 2.484923 3.556617 2.947485 21 22 23 21 H 0.000000 22 O 2.885971 0.000000 23 O 4.487059 4.438105 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 -1.007273 -1.253466 1.030241 2 6 0 -1.007839 -1.285880 -0.481137 3 6 0 -1.945642 1.052284 0.787840 4 6 0 -1.088048 0.155513 1.592245 5 1 0 -1.900570 -1.844035 1.375893 6 1 0 -0.101425 -1.770378 1.444916 7 1 0 -1.462641 0.116199 2.651162 8 1 0 -0.053528 0.610226 1.628861 9 6 0 -2.007026 -0.472518 -1.082163 10 6 0 -2.422587 0.717108 -0.449331 11 1 0 -2.198336 2.019050 1.254059 12 1 0 -0.986274 -2.340996 -0.853156 13 1 0 -2.353526 -0.692659 -2.104110 14 1 0 -3.101566 1.397095 -0.989658 15 6 0 1.555728 -0.928204 -0.058081 16 8 0 1.958853 0.285539 0.485458 17 6 0 1.323740 1.331453 -0.266611 18 6 0 0.526150 0.726174 -1.303676 19 6 0 0.497662 -0.686476 -1.128437 20 1 0 0.034777 1.290370 -2.088602 21 1 0 0.572015 -1.344652 -2.020175 22 8 0 2.101907 -1.941507 0.353013 23 8 0 1.564476 2.458950 0.143462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1805568 0.8430927 0.6807236 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8453422203 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.015428 -0.009892 -0.001408 Ang= 2.11 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) = -0.301518251914E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 -0.000888048 -0.002402118 0.000188219 2 6 0.003172189 0.000921888 -0.000996326 3 6 -0.000090846 0.002215815 -0.000926691 4 6 0.002032475 0.001352535 -0.001735237 5 1 -0.000148963 -0.000250959 0.000223886 6 1 -0.000077036 0.000239517 -0.000457219 7 1 0.000108507 -0.000168314 -0.000240982 8 1 0.000137114 -0.000621893 0.001619729 9 6 -0.001592821 0.001699139 -0.000378985 10 6 -0.000553308 -0.001392014 0.001839404 11 1 0.000143826 -0.000529997 -0.001297248 12 1 -0.001287481 -0.000057103 0.000070789 13 1 0.000869280 0.000433689 0.000977461 14 1 0.000034331 0.000195372 0.000319386 15 6 -0.000459368 0.001176097 -0.000237833 16 8 -0.000518743 0.000077164 -0.001058162 17 6 -0.002805391 0.001282492 0.000348874 18 6 0.003097995 -0.001141130 0.001332918 19 6 -0.000670321 -0.001524995 -0.000248309 20 1 0.000529573 -0.000600316 0.000581619 21 1 -0.000411027 -0.000408373 -0.000526787 22 8 0.000652801 -0.000208921 0.000524995 23 8 -0.001274738 -0.000287575 0.000076499 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172189 RMS 0.001115861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002725085 RMS 0.000669129 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 --- -0.01587 -0.00026 0.00854 0.01071 0.01232 Eigenvalues --- 0.01393 0.01629 0.01860 0.02440 0.02677 Eigenvalues --- 0.02769 0.02989 0.03266 0.03494 0.03963 Eigenvalues --- 0.04129 0.04242 0.04430 0.04568 0.04880 Eigenvalues --- 0.05178 0.05632 0.06351 0.07019 0.07856 Eigenvalues --- 0.08479 0.08871 0.09266 0.09946 0.10342 Eigenvalues --- 0.10713 0.12688 0.13833 0.13932 0.14943 Eigenvalues --- 0.16535 0.17590 0.19019 0.21108 0.27632 Eigenvalues --- 0.28491 0.30388 0.31952 0.32766 0.35378 Eigenvalues --- 0.36907 0.37458 0.37791 0.38504 0.39482 Eigenvalues --- 0.39954 0.40222 0.40758 0.41947 0.42216 Eigenvalues --- 0.43678 0.46144 0.49091 0.54184 0.61821 Eigenvalues --- 0.75560 1.34769 1.36036 Eigenvectors required to have negative eigenvalues: R7 R11 D66 D80 D83 1 0.44299 0.37276 0.24676 -0.24469 -0.24333 D63 D77 D78 D81 D4 1 0.22786 -0.16385 -0.14834 -0.14697 0.14251 RFO step: Lambda0=7.345033963D-06 Lambda=-3.48494950D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.04971111 RMS(Int)= 0.00522767 Iteration 2 RMS(Cart)= 0.00843695 RMS(Int)= 0.00041494 Iteration 3 RMS(Cart)= 0.00001243 RMS(Int)= 0.00041484 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85675 0.00036 0.00000 -0.00008 0.00019 2.85693 R2 2.87064 -0.00133 0.00000 -0.00336 -0.00363 2.86701 R3 2.12645 -0.00010 0.00000 0.00024 0.00024 2.12669 R4 2.12097 -0.00007 0.00000 -0.00005 -0.00005 2.12092 R5 2.68658 -0.00155 0.00000 -0.01000 -0.01017 2.67641 R6 2.11458 -0.00013 0.00000 -0.00421 -0.00421 2.11037 R7 3.29746 0.00083 0.00000 0.04462 0.04485 3.34231 R8 2.79445 -0.00126 0.00000 -0.00410 -0.00457 2.78988 R9 2.58445 -0.00215 0.00000 -0.00267 -0.00202 2.58243 R10 2.08372 0.00040 0.00000 0.00040 0.00040 2.08412 R11 6.14976 0.00027 0.00000 -0.26929 -0.26970 5.88005 R12 2.12388 -0.00014 0.00000 0.00072 0.00072 2.12460 R13 2.13659 -0.00013 0.00000 -0.00152 -0.00152 2.13507 R14 2.66470 0.00058 0.00000 0.00148 0.00195 2.66665 R15 2.08119 -0.00026 0.00000 -0.00110 -0.00110 2.08009 R16 2.08329 -0.00028 0.00000 -0.00023 -0.00023 2.08306 R17 2.62605 -0.00031 0.00000 0.00365 0.00342 2.62947 R18 2.88058 0.00003 0.00000 -0.00487 -0.00505 2.87552 R19 2.30987 -0.00011 0.00000 -0.00080 -0.00080 2.30907 R20 2.71418 -0.00059 0.00000 -0.00434 -0.00430 2.70988 R21 2.72410 0.00210 0.00000 0.00366 0.00392 2.72802 R22 2.31240 0.00062 0.00000 -0.00046 -0.00046 2.31193 R23 2.69052 -0.00004 0.00000 -0.01015 -0.00983 2.68069 R24 2.04918 -0.00008 0.00000 0.00089 0.00089 2.05006 R25 2.09915 -0.00005 0.00000 -0.00206 -0.00206 2.09709 A1 1.97115 0.00000 0.00000 0.00491 0.00479 1.97595 A2 1.87083 -0.00007 0.00000 -0.00205 -0.00202 1.86881 A3 1.93886 -0.00006 0.00000 -0.00341 -0.00338 1.93548 A4 1.90809 -0.00026 0.00000 -0.00056 -0.00035 1.90774 A5 1.91071 0.00032 0.00000 0.00073 0.00060 1.91131 A6 1.86033 0.00005 0.00000 0.00008 0.00006 1.86039 A7 1.99397 -0.00036 0.00000 0.00437 0.00389 1.99786 A8 1.93114 0.00043 0.00000 0.01122 0.01084 1.94198 A9 1.94248 0.00019 0.00000 -0.01205 -0.01233 1.93015 A10 1.99594 0.00000 0.00000 0.01762 0.01771 2.01365 A11 1.82661 0.00025 0.00000 -0.02197 -0.02204 1.80457 A12 1.75580 -0.00052 0.00000 -0.00380 -0.00333 1.75246 A13 2.14803 0.00019 0.00000 0.00060 -0.00081 2.14722 A14 2.02039 -0.00002 0.00000 -0.00098 -0.00041 2.01998 A15 1.41855 0.00022 0.00000 0.03021 0.03024 1.44880 A16 2.11465 -0.00018 0.00000 0.00014 0.00083 2.11548 A17 1.22275 0.00033 0.00000 0.03235 0.03267 1.25542 A18 2.13372 -0.00032 0.00000 -0.05777 -0.05766 2.07606 A19 1.97368 0.00031 0.00000 0.00826 0.00789 1.98156 A20 1.91384 0.00005 0.00000 0.00114 0.00099 1.91483 A21 1.91818 -0.00050 0.00000 -0.00508 -0.00491 1.91327 A22 1.88007 0.00005 0.00000 0.00406 0.00413 1.88420 A23 1.86347 -0.00022 0.00000 -0.00376 -0.00384 1.85964 A24 2.09446 -0.00002 0.00000 -0.00809 -0.00862 2.08584 A25 2.09331 -0.00009 0.00000 0.00485 0.00507 2.09838 A26 2.08559 0.00015 0.00000 0.00161 0.00184 2.08743 A27 2.10594 0.00000 0.00000 0.00208 0.00246 2.10840 A28 2.10249 0.00003 0.00000 0.00026 0.00007 2.10255 A29 2.07363 -0.00002 0.00000 -0.00247 -0.00267 2.07096 A30 1.91505 0.00038 0.00000 -0.00195 -0.00222 1.91283 A31 2.05205 -0.00017 0.00000 -0.00090 -0.00076 2.05129 A32 2.31553 -0.00023 0.00000 0.00288 0.00302 2.31854 A33 1.87858 0.00023 0.00000 0.00003 -0.00003 1.87855 A34 1.89189 -0.00012 0.00000 0.00085 0.00127 1.89316 A35 1.99162 -0.00084 0.00000 0.00254 0.00232 1.99393 A36 2.39916 0.00096 0.00000 -0.00351 -0.00372 2.39544 A37 1.48651 0.00273 0.00000 0.02867 0.02996 1.51647 A38 1.57592 -0.00008 0.00000 0.05173 0.05100 1.62692 A39 1.63975 -0.00119 0.00000 -0.05279 -0.05325 1.58650 A40 1.91679 -0.00040 0.00000 -0.00109 -0.00204 1.91475 A41 2.15676 0.00043 0.00000 0.00277 0.00293 2.15969 A42 2.20963 -0.00004 0.00000 -0.00173 -0.00114 2.20850 A43 1.85867 0.00075 0.00000 -0.01191 -0.01263 1.84605 A44 1.98641 -0.00004 0.00000 -0.00839 -0.00860 1.97781 A45 1.72340 -0.00055 0.00000 -0.00841 -0.00761 1.71579 A46 1.80275 0.00016 0.00000 0.00689 0.00745 1.81020 A47 2.00785 -0.00066 0.00000 0.00246 0.00211 2.00995 A48 2.08030 0.00038 0.00000 0.01505 0.01451 2.09480 A49 3.89185 -0.00018 0.00000 0.00318 0.00297 3.89483 A50 2.14155 0.00021 0.00000 -0.00458 -0.00436 2.13720 D1 -0.82193 0.00022 0.00000 0.00915 0.00904 -0.81288 D2 -3.10440 0.00015 0.00000 -0.02989 -0.03022 -3.13462 D3 1.24202 0.00044 0.00000 -0.02495 -0.02537 1.21665 D4 1.28067 -0.00015 0.00000 0.01006 0.01016 1.29083 D5 -1.00181 -0.00022 0.00000 -0.02898 -0.02911 -1.03091 D6 -2.93857 0.00006 0.00000 -0.02404 -0.02425 -2.96282 D7 -2.97655 -0.00016 0.00000 0.00715 0.00728 -2.96927 D8 1.02416 -0.00023 0.00000 -0.03189 -0.03199 0.99217 D9 -0.91260 0.00005 0.00000 -0.02695 -0.02713 -0.93974 D10 0.63137 -0.00050 0.00000 -0.05820 -0.05822 0.57315 D11 -1.46713 -0.00080 0.00000 -0.06964 -0.06949 -1.53661 D12 -1.44981 -0.00024 0.00000 -0.05838 -0.05850 -1.50832 D13 2.73488 -0.00054 0.00000 -0.06981 -0.06977 2.66511 D14 2.80148 -0.00033 0.00000 -0.05857 -0.05872 2.74276 D15 0.70299 -0.00063 0.00000 -0.07001 -0.06999 0.63300 D16 0.55276 0.00021 0.00000 0.02952 0.02950 0.58225 D17 -2.73972 0.00047 0.00000 0.01728 0.01712 -2.72261 D18 2.80306 0.00049 0.00000 0.06655 0.06666 2.86972 D19 -0.48942 0.00075 0.00000 0.05431 0.05428 -0.43514 D20 -1.57607 0.00001 0.00000 0.05720 0.05752 -1.51854 D21 1.41464 0.00028 0.00000 0.04496 0.04514 1.45978 D22 0.45626 0.00145 0.00000 0.07957 0.07920 0.53546 D23 -1.51814 0.00082 0.00000 0.08275 0.08209 -1.43604 D24 2.54163 0.00075 0.00000 0.07458 0.07412 2.61574 D25 2.61845 0.00128 0.00000 0.06377 0.06333 2.68179 D26 0.64406 0.00065 0.00000 0.06695 0.06623 0.71029 D27 -1.57936 0.00058 0.00000 0.05878 0.05825 -1.52111 D28 -1.59023 0.00116 0.00000 0.07366 0.07357 -1.51666 D29 2.71856 0.00053 0.00000 0.07684 0.07646 2.79502 D30 0.49514 0.00046 0.00000 0.06867 0.06848 0.56362 D31 -0.18732 0.00055 0.00000 0.07191 0.07207 -0.11525 D32 -2.32887 0.00035 0.00000 0.07648 0.07643 -2.25244 D33 1.93035 0.00084 0.00000 0.08139 0.08130 2.01165 D34 2.93819 0.00029 0.00000 0.05419 0.05441 2.99260 D35 0.79663 0.00008 0.00000 0.05877 0.05877 0.85540 D36 -1.22733 0.00058 0.00000 0.06368 0.06364 -1.16369 D37 -1.22097 0.00003 0.00000 0.00385 0.00441 -1.21656 D38 2.92066 -0.00018 0.00000 0.00843 0.00877 2.92943 D39 0.89670 0.00032 0.00000 0.01333 0.01364 0.91034 D40 -0.10717 -0.00027 0.00000 -0.03617 -0.03617 -0.14334 D41 3.08607 -0.00054 0.00000 -0.03305 -0.03289 3.05318 D42 3.05135 0.00001 0.00000 -0.01752 -0.01756 3.03380 D43 -0.03859 -0.00026 0.00000 -0.01439 -0.01428 -0.05287 D44 1.02047 0.00020 0.00000 0.03426 0.03359 1.05406 D45 -2.06948 -0.00007 0.00000 0.03739 0.03687 -2.03260 D46 -1.07293 0.00090 0.00000 0.03082 0.03072 -1.04221 D47 0.84469 0.00044 0.00000 0.02446 0.02570 0.87039 D48 3.05655 0.00032 0.00000 0.02432 0.02470 3.08125 D49 2.94109 0.00098 0.00000 0.06466 0.06340 3.00449 D50 -1.42448 0.00052 0.00000 0.05830 0.05838 -1.36610 D51 0.78738 0.00040 0.00000 0.05816 0.05738 0.84476 D52 0.93473 0.00098 0.00000 0.04128 0.04072 0.97544 D53 2.85235 0.00052 0.00000 0.03492 0.03570 2.88804 D54 -1.21899 0.00040 0.00000 0.03478 0.03470 -1.18429 D55 -0.08346 -0.00036 0.00000 -0.01804 -0.01807 -0.10153 D56 3.00733 -0.00009 0.00000 -0.02104 -0.02121 2.98612 D57 -3.07483 -0.00060 0.00000 -0.00614 -0.00606 -3.08089 D58 0.01595 -0.00033 0.00000 -0.00914 -0.00920 0.00675 D59 -0.10305 0.00049 0.00000 0.01530 0.01534 -0.08771 D60 3.00715 0.00001 0.00000 0.01617 0.01627 3.02342 D61 -1.92068 -0.00135 0.00000 -0.01058 -0.01023 -1.93091 D62 0.17673 -0.00098 0.00000 -0.02208 -0.02204 0.15469 D63 2.47302 -0.00083 0.00000 0.00537 0.00529 2.47831 D64 1.25876 -0.00078 0.00000 -0.01150 -0.01123 1.24753 D65 -2.92702 -0.00041 0.00000 -0.02301 -0.02304 -2.95006 D66 -0.63072 -0.00026 0.00000 0.00445 0.00428 -0.62644 D67 -0.01144 0.00024 0.00000 -0.00167 -0.00183 -0.01328 D68 3.10156 0.00038 0.00000 -0.00504 -0.00524 3.09632 D69 1.67556 -0.00002 0.00000 0.05240 0.05204 1.72760 D70 0.12976 -0.00096 0.00000 -0.01330 -0.01316 0.11660 D71 -3.00991 0.00032 0.00000 0.00772 0.00771 -3.00220 D72 -1.42743 -0.00015 0.00000 0.05676 0.05642 -1.37101 D73 -2.97324 -0.00109 0.00000 -0.00894 -0.00877 -2.98201 D74 0.17027 0.00019 0.00000 0.01208 0.01210 0.18237 D75 0.34361 -0.00069 0.00000 -0.04248 -0.04406 0.29955 D76 -1.66407 -0.00166 0.00000 -0.02853 -0.02950 -1.69356 D77 2.36656 -0.00119 0.00000 -0.04960 -0.05078 2.31578 D78 1.82665 0.00219 0.00000 0.00673 0.00604 1.83269 D79 -0.18103 0.00122 0.00000 0.02068 0.02061 -0.16042 D80 -2.43359 0.00169 0.00000 -0.00039 -0.00068 -2.43426 D81 -1.31693 0.00086 0.00000 -0.01508 -0.01555 -1.33248 D82 2.95857 -0.00011 0.00000 -0.00113 -0.00099 2.95759 D83 0.70601 0.00036 0.00000 -0.02220 -0.02227 0.68375 Item Value Threshold Converged? Maximum Force 0.002725 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.212822 0.001800 NO RMS Displacement 0.053001 0.001200 NO Predicted change in Energy=-1.728910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492405 0.747803 1.278761 2 6 0 1.582305 1.315077 -0.119714 3 6 0 2.265419 -1.390104 0.229021 4 6 0 1.472983 -0.768935 1.308733 5 1 0 2.391338 1.119634 1.844604 6 1 0 0.589666 1.144882 1.814529 7 1 0 1.850296 -1.124378 2.306389 8 1 0 0.409206 -1.138313 1.216779 9 6 0 2.561958 0.703006 -0.939188 10 6 0 2.840911 -0.671163 -0.780645 11 1 0 2.398020 -2.482664 0.300081 12 1 0 1.601588 2.431553 -0.103487 13 1 0 2.990794 1.249913 -1.792774 14 1 0 3.492687 -1.166846 -1.518592 15 6 0 -1.026145 1.041294 0.046463 16 8 0 -1.541855 -0.243045 0.190206 17 6 0 -0.916903 -1.075036 -0.796509 18 6 0 -0.008740 -0.262830 -1.570825 19 6 0 0.075836 1.034304 -1.002842 20 1 0 0.500811 -0.611847 -2.462697 21 1 0 0.106700 1.927551 -1.660613 22 8 0 -1.528789 1.930122 0.717578 23 8 0 -1.248898 -2.251423 -0.744958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511824 0.000000 3 C 2.504027 2.811808 0.000000 4 C 1.517159 2.528936 1.476341 0.000000 5 H 1.125397 2.133373 2.987432 2.167309 0.000000 6 H 1.122344 2.180733 3.427556 2.167666 1.802100 7 H 2.165449 3.450904 2.135040 1.124288 2.354052 8 H 2.175913 3.030099 2.117686 1.129831 3.069420 9 C 2.462773 1.416294 2.415317 2.899246 2.819963 10 C 2.841318 2.442553 1.366562 2.499257 3.209518 11 H 3.494835 3.906975 1.102869 2.193157 3.919457 12 H 2.181179 1.116761 3.893108 3.500576 2.477882 13 H 3.454216 2.187970 3.403455 3.999855 3.688745 14 H 3.936013 3.430213 2.147134 3.497328 4.213319 15 C 2.819182 2.628038 4.096269 3.334051 3.862465 16 O 3.372457 3.504879 3.976505 3.258361 4.479279 17 C 3.665276 3.523738 3.358297 3.199578 4.768282 18 C 3.375641 2.669632 3.111590 3.277728 4.397356 19 C 2.700826 1.768672 3.491349 3.247625 3.671074 20 H 4.102488 3.220595 3.311324 3.897881 5.012480 21 H 3.457152 2.219663 4.386071 4.237308 4.261320 22 O 3.292479 3.279977 5.065432 4.079830 4.158663 23 O 4.539332 4.596364 3.747124 3.718071 5.596532 6 7 8 9 10 6 H 0.000000 7 H 2.642093 0.000000 8 H 2.367034 1.806706 0.000000 9 C 3.415867 3.792040 3.559915 0.000000 10 C 3.886007 3.273607 3.181371 1.411131 0.000000 11 H 4.326983 2.483991 2.569629 3.422157 2.155379 12 H 2.521566 4.302791 3.988587 2.146760 3.409004 13 H 4.334637 4.872487 4.628782 1.100734 2.176557 14 H 4.988118 4.162900 4.122005 2.167560 1.102307 15 C 2.397422 4.251037 2.860168 3.736366 4.309378 16 O 3.017971 4.094102 2.379495 4.360256 4.509376 17 C 3.743702 4.157860 2.411617 3.909509 3.779488 18 C 3.714884 4.385324 2.951590 2.817852 2.985235 19 C 2.865978 4.331239 3.123798 2.508907 3.256321 20 H 4.624786 4.982768 3.718077 2.880667 2.882513 21 H 3.594779 5.300142 4.215497 2.836945 3.873443 22 O 2.511524 4.824159 3.663375 4.580928 5.301475 23 O 4.633160 4.492878 2.799417 4.825868 4.384636 11 12 13 14 15 11 H 0.000000 12 H 4.994667 0.000000 13 H 4.320133 2.485931 0.000000 14 H 2.497448 4.304330 2.483505 0.000000 15 C 4.920112 2.976623 4.422907 5.267364 0.000000 16 O 4.533275 4.137749 5.167789 5.396297 1.391455 17 C 3.764657 4.372555 4.654892 4.469264 2.280655 18 C 3.771001 3.464958 3.366728 3.616624 2.313324 19 C 4.411259 2.255896 3.027781 4.097064 1.521661 20 H 3.838268 4.004979 3.180402 3.186013 3.370512 21 H 5.342702 2.216608 2.965578 4.589158 2.232240 22 O 5.921723 3.274881 5.214516 6.309271 1.221909 23 O 3.800735 5.519694 5.597522 4.925185 3.393810 16 17 18 19 20 16 O 0.000000 17 C 1.434008 0.000000 18 C 2.334965 1.443607 0.000000 19 C 2.381577 2.340388 1.418560 0.000000 20 H 3.368441 2.236211 1.084847 2.240891 0.000000 21 H 3.294655 3.287851 2.195258 1.109732 2.692063 22 O 2.236280 3.420210 3.515163 2.517371 4.549179 23 O 2.234711 1.223423 2.484864 3.552101 2.949630 21 22 23 21 H 0.000000 22 O 2.886282 0.000000 23 O 4.487749 4.438768 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 -0.968547 -1.179313 1.128194 2 6 0 -1.008487 -1.339332 -0.374608 3 6 0 -1.906373 1.101530 0.694156 4 6 0 -1.070306 0.265868 1.578603 5 1 0 -1.836723 -1.761136 1.545649 6 1 0 -0.038696 -1.640440 1.555272 7 1 0 -1.477921 0.299439 2.625859 8 1 0 -0.039110 0.725717 1.619730 9 6 0 -2.031266 -0.599113 -1.016391 10 6 0 -2.419477 0.651131 -0.489633 11 1 0 -2.125952 2.117649 1.062407 12 1 0 -0.938672 -2.414186 -0.669510 13 1 0 -2.412402 -0.917217 -1.998817 14 1 0 -3.106397 1.282035 -1.077155 15 6 0 1.569264 -0.925951 -0.073104 16 8 0 1.980393 0.302617 0.434575 17 6 0 1.294160 1.326873 -0.297794 18 6 0 0.456147 0.696372 -1.289865 19 6 0 0.473553 -0.710205 -1.106700 20 1 0 -0.076814 1.240549 -2.062338 21 1 0 0.516135 -1.384325 -1.987186 22 8 0 2.139109 -1.925901 0.337309 23 8 0 1.531066 2.463878 0.086733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1887436 0.8519855 0.6810773 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5202913625 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 0.022166 -0.007139 -0.004559 Ang= 2.72 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) = -0.318787839225E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 -0.001068732 -0.000026955 -0.000848866 2 6 0.003363060 0.000832189 0.001615588 3 6 0.000319270 0.001827354 -0.002120699 4 6 0.000087351 0.000742237 0.000665341 5 1 -0.000140362 -0.000097890 0.000115247 6 1 -0.000232495 0.000251550 -0.000386239 7 1 0.000226455 -0.000504897 0.000037898 8 1 0.000041082 -0.000694045 0.001659908 9 6 -0.000793853 0.000155690 -0.001375779 10 6 0.001234047 -0.000548435 0.000081601 11 1 0.000053747 -0.000357406 -0.001355915 12 1 -0.001215540 -0.000036961 0.000146190 13 1 0.000887575 0.000325491 0.000837270 14 1 -0.000067076 0.000015512 0.000139467 15 6 -0.001041347 0.000772137 -0.000081538 16 8 -0.000389485 0.000224698 -0.000848525 17 6 -0.003433788 -0.000078372 0.001109111 18 6 0.004211265 -0.002067516 -0.000056076 19 6 -0.001912902 0.001230594 0.000031417 20 1 0.000346050 -0.000945286 0.000647710 21 1 0.000263226 -0.000526896 -0.000467005 22 8 0.000642363 -0.000252115 0.000604486 23 8 -0.001379909 -0.000240678 -0.000150588 ------------------------------------------------------------------- Cartesian Forces: Max 0.004211265 RMS 0.001118910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003480314 RMS 0.000708322 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 --- -0.01592 -0.00064 0.00856 0.01070 0.01231 Eigenvalues --- 0.01396 0.01628 0.01859 0.02452 0.02684 Eigenvalues --- 0.02770 0.02995 0.03264 0.03512 0.03967 Eigenvalues --- 0.04137 0.04243 0.04434 0.04598 0.04873 Eigenvalues --- 0.05200 0.05635 0.06352 0.07043 0.07943 Eigenvalues --- 0.08488 0.08871 0.09313 0.09952 0.10316 Eigenvalues --- 0.10708 0.12744 0.13854 0.14000 0.15053 Eigenvalues --- 0.16548 0.17661 0.19040 0.21158 0.27707 Eigenvalues --- 0.28631 0.30468 0.31978 0.32792 0.35397 Eigenvalues --- 0.36950 0.37462 0.37794 0.38520 0.39488 Eigenvalues --- 0.39976 0.40245 0.40776 0.41955 0.42258 Eigenvalues --- 0.43703 0.46178 0.49084 0.54461 0.61974 Eigenvalues --- 0.75907 1.34770 1.36040 Eigenvectors required to have negative eigenvalues: R7 R11 D66 D80 D83 1 0.44381 0.36015 0.24708 -0.24575 -0.24548 D63 D77 D78 D81 D4 1 0.22855 -0.16716 -0.14631 -0.14603 0.14415 RFO step: Lambda0=6.423299094D-07 Lambda=-4.09769901D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.04517419 RMS(Int)= 0.00529987 Iteration 2 RMS(Cart)= 0.00866486 RMS(Int)= 0.00036991 Iteration 3 RMS(Cart)= 0.00001345 RMS(Int)= 0.00036978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85693 -0.00057 0.00000 -0.00693 -0.00667 2.85026 R2 2.86701 0.00016 0.00000 0.00204 0.00188 2.86889 R3 2.12669 -0.00009 0.00000 0.00004 0.00004 2.12673 R4 2.12092 0.00009 0.00000 0.00032 0.00032 2.12125 R5 2.67641 0.00071 0.00000 -0.00257 -0.00275 2.67365 R6 2.11037 -0.00006 0.00000 -0.00297 -0.00297 2.10740 R7 3.34231 0.00164 0.00000 0.03691 0.03701 3.37931 R8 2.78988 0.00153 0.00000 0.00596 0.00560 2.79548 R9 2.58243 -0.00043 0.00000 0.00247 0.00308 2.58550 R10 2.08412 0.00027 0.00000 0.00031 0.00031 2.08444 R11 5.88005 -0.00001 0.00000 -0.27062 -0.27094 5.60911 R12 2.12460 0.00027 0.00000 0.00101 0.00101 2.12560 R13 2.13507 0.00005 0.00000 -0.00191 -0.00191 2.13316 R14 2.66665 0.00009 0.00000 -0.00047 -0.00004 2.66661 R15 2.08009 -0.00014 0.00000 -0.00090 -0.00090 2.07919 R16 2.08306 -0.00014 0.00000 -0.00059 -0.00059 2.08247 R17 2.62947 -0.00006 0.00000 0.00229 0.00198 2.63145 R18 2.87552 0.00066 0.00000 -0.00516 -0.00534 2.87018 R19 2.30907 -0.00012 0.00000 -0.00054 -0.00054 2.30854 R20 2.70988 -0.00024 0.00000 -0.00441 -0.00442 2.70546 R21 2.72802 0.00348 0.00000 0.00901 0.00931 2.73733 R22 2.31193 0.00060 0.00000 -0.00077 -0.00077 2.31116 R23 2.68069 0.00202 0.00000 0.00182 0.00202 2.68270 R24 2.05006 -0.00007 0.00000 0.00004 0.00004 2.05010 R25 2.09709 -0.00014 0.00000 -0.00266 -0.00266 2.09443 A1 1.97595 0.00004 0.00000 0.00205 0.00212 1.97806 A2 1.86881 -0.00030 0.00000 -0.00185 -0.00181 1.86700 A3 1.93548 0.00004 0.00000 0.00033 0.00026 1.93573 A4 1.90774 -0.00011 0.00000 0.00102 0.00106 1.90879 A5 1.91131 0.00024 0.00000 -0.00245 -0.00251 1.90879 A6 1.86039 0.00008 0.00000 0.00089 0.00090 1.86129 A7 1.99786 0.00031 0.00000 0.01103 0.01066 2.00852 A8 1.94198 0.00000 0.00000 0.00725 0.00690 1.94887 A9 1.93015 0.00012 0.00000 -0.01193 -0.01196 1.91819 A10 2.01365 -0.00004 0.00000 0.00996 0.01004 2.02369 A11 1.80457 -0.00016 0.00000 -0.02181 -0.02188 1.78269 A12 1.75246 -0.00032 0.00000 -0.00050 -0.00024 1.75223 A13 2.14722 0.00064 0.00000 0.00784 0.00657 2.15380 A14 2.01998 -0.00019 0.00000 -0.00445 -0.00394 2.01604 A15 1.44880 0.00034 0.00000 0.03049 0.03040 1.47920 A16 2.11548 -0.00046 0.00000 -0.00398 -0.00341 2.11207 A17 1.25542 0.00067 0.00000 0.03470 0.03484 1.29025 A18 2.07606 -0.00059 0.00000 -0.05278 -0.05279 2.02327 A19 1.98156 -0.00034 0.00000 -0.00056 -0.00089 1.98067 A20 1.91483 0.00021 0.00000 0.00232 0.00227 1.91710 A21 1.91327 -0.00035 0.00000 -0.00708 -0.00694 1.90633 A22 1.88420 0.00020 0.00000 0.00301 0.00317 1.88737 A23 1.85964 -0.00034 0.00000 -0.00212 -0.00222 1.85742 A24 2.08584 0.00029 0.00000 -0.00842 -0.00882 2.07702 A25 2.09838 -0.00011 0.00000 0.00373 0.00390 2.10228 A26 2.08743 -0.00013 0.00000 0.00337 0.00353 2.09096 A27 2.10840 -0.00070 0.00000 -0.00554 -0.00510 2.10329 A28 2.10255 0.00029 0.00000 0.00085 0.00061 2.10316 A29 2.07096 0.00041 0.00000 0.00413 0.00388 2.07484 A30 1.91283 0.00055 0.00000 -0.00004 -0.00029 1.91254 A31 2.05129 -0.00032 0.00000 -0.00200 -0.00187 2.04941 A32 2.31854 -0.00023 0.00000 0.00216 0.00228 2.32082 A33 1.87855 0.00076 0.00000 0.00184 0.00171 1.88025 A34 1.89316 -0.00035 0.00000 0.00143 0.00191 1.89507 A35 1.99393 -0.00063 0.00000 0.00349 0.00324 1.99717 A36 2.39544 0.00099 0.00000 -0.00498 -0.00522 2.39022 A37 1.51647 0.00294 0.00000 0.03875 0.03980 1.55627 A38 1.62692 -0.00014 0.00000 0.04658 0.04599 1.67291 A39 1.58650 -0.00133 0.00000 -0.05876 -0.05912 1.52738 A40 1.91475 -0.00065 0.00000 -0.00436 -0.00542 1.90933 A41 2.15969 0.00035 0.00000 -0.00262 -0.00227 2.15742 A42 2.20850 0.00027 0.00000 0.00656 0.00710 2.21559 A43 1.84605 0.00095 0.00000 -0.00488 -0.00545 1.84060 A44 1.97781 -0.00019 0.00000 -0.01314 -0.01341 1.96440 A45 1.71579 -0.00066 0.00000 -0.00942 -0.00870 1.70709 A46 1.81020 -0.00010 0.00000 0.00598 0.00654 1.81675 A47 2.00995 -0.00031 0.00000 0.00822 0.00791 2.01787 A48 2.09480 0.00040 0.00000 0.00966 0.00908 2.10388 A49 3.89483 -0.00070 0.00000 -0.00764 -0.00783 3.88700 A50 2.13720 0.00030 0.00000 -0.00012 0.00001 2.13720 D1 -0.81288 0.00031 0.00000 0.00636 0.00644 -0.80644 D2 -3.13462 0.00007 0.00000 -0.02586 -0.02604 3.12252 D3 1.21665 0.00039 0.00000 -0.02258 -0.02281 1.19384 D4 1.29083 -0.00002 0.00000 0.00763 0.00782 1.29865 D5 -1.03091 -0.00025 0.00000 -0.02459 -0.02466 -1.05558 D6 -2.96282 0.00007 0.00000 -0.02131 -0.02143 -2.98425 D7 -2.96927 -0.00007 0.00000 0.00780 0.00799 -2.96129 D8 0.99217 -0.00031 0.00000 -0.02442 -0.02450 0.96768 D9 -0.93974 0.00001 0.00000 -0.02113 -0.02127 -0.96100 D10 0.57315 -0.00072 0.00000 -0.05323 -0.05313 0.52002 D11 -1.53661 -0.00090 0.00000 -0.05840 -0.05824 -1.59485 D12 -1.50832 -0.00029 0.00000 -0.05291 -0.05293 -1.56125 D13 2.66511 -0.00046 0.00000 -0.05808 -0.05804 2.60707 D14 2.74276 -0.00046 0.00000 -0.05318 -0.05318 2.68957 D15 0.63300 -0.00063 0.00000 -0.05834 -0.05829 0.57471 D16 0.58225 0.00018 0.00000 0.02440 0.02436 0.60661 D17 -2.72261 0.00051 0.00000 0.01540 0.01527 -2.70734 D18 2.86972 0.00045 0.00000 0.05673 0.05681 2.92653 D19 -0.43514 0.00078 0.00000 0.04774 0.04772 -0.38742 D20 -1.51854 -0.00004 0.00000 0.04757 0.04782 -1.47073 D21 1.45978 0.00030 0.00000 0.03858 0.03872 1.49850 D22 0.53546 0.00070 0.00000 0.06441 0.06413 0.59959 D23 -1.43604 0.00035 0.00000 0.06657 0.06597 -1.37007 D24 2.61574 0.00040 0.00000 0.06796 0.06751 2.68326 D25 2.68179 0.00103 0.00000 0.05813 0.05786 2.73964 D26 0.71029 0.00068 0.00000 0.06029 0.05970 0.76998 D27 -1.52111 0.00073 0.00000 0.06167 0.06124 -1.45987 D28 -1.51666 0.00082 0.00000 0.06121 0.06119 -1.45547 D29 2.79502 0.00047 0.00000 0.06337 0.06303 2.85805 D30 0.56362 0.00052 0.00000 0.06475 0.06457 0.62820 D31 -0.11525 0.00071 0.00000 0.06685 0.06707 -0.04818 D32 -2.25244 0.00041 0.00000 0.06697 0.06706 -2.18538 D33 2.01165 0.00090 0.00000 0.07158 0.07164 2.08329 D34 2.99260 0.00040 0.00000 0.04674 0.04687 3.03947 D35 0.85540 0.00010 0.00000 0.04686 0.04687 0.90227 D36 -1.16369 0.00059 0.00000 0.05147 0.05145 -1.11225 D37 -1.21656 -0.00012 0.00000 0.00194 0.00216 -1.21439 D38 2.92943 -0.00042 0.00000 0.00206 0.00216 2.93159 D39 0.91034 0.00007 0.00000 0.00667 0.00674 0.91708 D40 -0.14334 -0.00023 0.00000 -0.03720 -0.03725 -0.18060 D41 3.05318 -0.00039 0.00000 -0.02540 -0.02541 3.02777 D42 3.03380 0.00009 0.00000 -0.01603 -0.01599 3.01781 D43 -0.05287 -0.00007 0.00000 -0.00423 -0.00414 -0.05701 D44 1.05406 0.00040 0.00000 0.02750 0.02720 1.08126 D45 -2.03260 0.00023 0.00000 0.03930 0.03905 -1.99355 D46 -1.04221 0.00102 0.00000 0.03001 0.02966 -1.01254 D47 0.87039 0.00049 0.00000 0.02544 0.02670 0.89709 D48 3.08125 0.00065 0.00000 0.03008 0.03052 3.11176 D49 3.00449 0.00075 0.00000 0.05104 0.04959 3.05408 D50 -1.36610 0.00022 0.00000 0.04647 0.04662 -1.31947 D51 0.84476 0.00038 0.00000 0.05111 0.05044 0.89520 D52 0.97544 0.00092 0.00000 0.03499 0.03422 1.00966 D53 2.88804 0.00039 0.00000 0.03043 0.03125 2.91929 D54 -1.18429 0.00055 0.00000 0.03506 0.03507 -1.14922 D55 -0.10153 -0.00009 0.00000 -0.00887 -0.00893 -0.11046 D56 2.98612 0.00007 0.00000 -0.02055 -0.02068 2.96543 D57 -3.08089 -0.00043 0.00000 0.00002 0.00006 -3.08083 D58 0.00675 -0.00027 0.00000 -0.01166 -0.01169 -0.00494 D59 -0.08771 0.00043 0.00000 0.01269 0.01278 -0.07493 D60 3.02342 0.00006 0.00000 0.01644 0.01656 3.03998 D61 -1.93091 -0.00112 0.00000 -0.00942 -0.00911 -1.94002 D62 0.15469 -0.00096 0.00000 -0.02363 -0.02362 0.13107 D63 2.47831 -0.00075 0.00000 0.00099 0.00095 2.47926 D64 1.24753 -0.00068 0.00000 -0.01383 -0.01359 1.23394 D65 -2.95006 -0.00052 0.00000 -0.02805 -0.02810 -2.97816 D66 -0.62644 -0.00031 0.00000 -0.00342 -0.00352 -0.62996 D67 -0.01328 0.00024 0.00000 0.00344 0.00330 -0.00997 D68 3.09632 0.00044 0.00000 0.00180 0.00160 3.09793 D69 1.72760 -0.00003 0.00000 0.04359 0.04321 1.77082 D70 0.11660 -0.00096 0.00000 -0.01991 -0.01973 0.09688 D71 -3.00220 0.00030 0.00000 -0.00108 -0.00118 -3.00339 D72 -1.37101 -0.00025 0.00000 0.04551 0.04518 -1.32583 D73 -2.98201 -0.00118 0.00000 -0.01799 -0.01776 -2.99977 D74 0.18237 0.00009 0.00000 0.00084 0.00078 0.18315 D75 0.29955 -0.00085 0.00000 -0.04016 -0.04137 0.25818 D76 -1.69356 -0.00183 0.00000 -0.03180 -0.03254 -1.72611 D77 2.31578 -0.00162 0.00000 -0.05699 -0.05790 2.25788 D78 1.83269 0.00220 0.00000 0.01745 0.01688 1.84957 D79 -0.16042 0.00121 0.00000 0.02581 0.02571 -0.13471 D80 -2.43426 0.00142 0.00000 0.00062 0.00035 -2.43392 D81 -1.33248 0.00089 0.00000 -0.00219 -0.00260 -1.33508 D82 2.95759 -0.00010 0.00000 0.00617 0.00623 2.96381 D83 0.68375 0.00011 0.00000 -0.01902 -0.01914 0.66461 Item Value Threshold Converged? Maximum Force 0.003480 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.194151 0.001800 NO RMS Displacement 0.048620 0.001200 NO Predicted change in Energy=-1.828306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483348 0.738526 1.287342 2 6 0 1.592089 1.330449 -0.095680 3 6 0 2.226090 -1.379178 0.170798 4 6 0 1.470598 -0.779564 1.292420 5 1 0 2.371383 1.106226 1.872797 6 1 0 0.569484 1.120208 1.815748 7 1 0 1.891964 -1.154990 2.265420 8 1 0 0.406987 -1.153973 1.239635 9 6 0 2.577149 0.742616 -0.923853 10 6 0 2.828813 -0.641289 -0.811132 11 1 0 2.323939 -2.477545 0.197341 12 1 0 1.579309 2.445235 -0.068504 13 1 0 3.022580 1.313762 -1.752075 14 1 0 3.468667 -1.128963 -1.564224 15 6 0 -1.029400 1.067690 0.010768 16 8 0 -1.560904 -0.206873 0.189813 17 6 0 -0.915001 -1.083186 -0.740003 18 6 0 0.031777 -0.312301 -1.519488 19 6 0 0.090637 1.012829 -1.013618 20 1 0 0.564968 -0.706794 -2.377983 21 1 0 0.150816 1.877330 -1.704555 22 8 0 -1.534995 1.982119 0.643665 23 8 0 -1.258709 -2.253778 -0.654334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508292 0.000000 3 C 2.506593 2.795541 0.000000 4 C 1.518152 2.528584 1.479304 0.000000 5 H 1.125418 2.128961 3.015816 2.168976 0.000000 6 H 1.122516 2.177953 3.420107 2.166798 1.802856 7 H 2.170025 3.441239 2.132918 1.124821 2.344589 8 H 2.177701 3.059393 2.121854 1.128821 3.060759 9 C 2.466942 1.414836 2.413196 2.907465 2.827685 10 C 2.849167 2.434975 1.368190 2.507748 3.235200 11 H 3.498258 3.888738 1.103036 2.193291 3.956364 12 H 2.181830 1.115190 3.886094 3.501894 2.487765 13 H 3.455168 2.188659 3.403493 4.007445 3.688742 14 H 3.944672 3.424453 2.148700 3.503538 4.244198 15 C 2.837586 2.636774 4.075658 3.362287 3.877365 16 O 3.371323 3.519407 3.964339 3.276236 4.474320 17 C 3.630542 3.539249 3.283842 3.148653 4.735036 18 C 3.330104 2.675899 2.968216 3.193019 4.358162 19 C 2.703572 1.788254 3.418289 3.230291 3.679934 20 H 4.045613 3.227111 3.115720 3.781180 4.961785 21 H 3.467559 2.228189 4.292850 4.216963 4.280533 22 O 3.327348 3.278714 5.066329 4.132962 4.187809 23 O 4.499208 4.613657 3.686406 3.662278 5.554601 6 7 8 9 10 6 H 0.000000 7 H 2.669773 0.000000 8 H 2.351640 1.804824 0.000000 9 C 3.417413 3.773837 3.603795 0.000000 10 C 3.886893 3.256799 3.214612 1.411110 0.000000 11 H 4.317543 2.492529 2.552043 3.419156 2.154936 12 H 2.515123 4.301927 4.004980 2.150865 3.411654 13 H 4.334109 4.849051 4.677753 1.100258 2.178335 14 H 4.988812 4.141599 4.151643 2.169721 1.101993 15 C 2.411875 4.307915 2.917038 3.739838 4.299062 16 O 2.990544 4.138764 2.423163 4.389221 4.523297 17 C 3.686529 4.113001 2.381519 3.944929 3.770474 18 C 3.669470 4.300692 2.908944 2.818963 2.904034 19 C 2.871608 4.323922 3.142015 2.502762 3.205419 20 H 4.574422 4.850051 3.648574 2.874745 2.753963 21 H 3.625058 5.290299 4.233518 2.790012 3.783294 22 O 2.558418 4.920935 3.736516 4.572004 5.295425 23 O 4.563702 4.433852 2.751588 4.874918 4.396879 11 12 13 14 15 11 H 0.000000 12 H 4.985871 0.000000 13 H 4.319992 2.489513 0.000000 14 H 2.496435 4.310656 2.490219 0.000000 15 C 4.883480 2.951148 4.425687 5.247713 0.000000 16 O 4.499779 4.118414 5.204957 5.405875 1.392502 17 C 3.648778 4.372898 4.719554 4.460716 2.281010 18 C 3.590235 3.479111 3.412196 3.532868 2.317790 19 C 4.317032 2.271821 3.038448 4.037516 1.518834 20 H 3.586340 4.037062 3.242570 3.044980 3.375934 21 H 5.225381 2.244943 2.926926 4.479468 2.234001 22 O 5.914320 3.228088 5.192087 6.292079 1.221625 23 O 3.689280 5.520712 5.679948 4.943804 3.395157 16 17 18 19 20 16 O 0.000000 17 C 1.431668 0.000000 18 C 2.338687 1.448533 0.000000 19 C 2.379811 2.340822 1.419626 0.000000 20 H 3.370880 2.239411 1.084865 2.245793 0.000000 21 H 3.295833 3.291045 2.200660 1.108322 2.702356 22 O 2.235697 3.419799 3.521132 2.515709 4.557462 23 O 2.234666 1.223013 2.486600 3.552540 2.947868 21 22 23 21 H 0.000000 22 O 2.892590 0.000000 23 O 4.489519 4.438915 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 -0.946226 -1.116465 1.200204 2 6 0 -1.022185 -1.368425 -0.284954 3 6 0 -1.861514 1.142141 0.613729 4 6 0 -1.051033 0.352983 1.566981 5 1 0 -1.797409 -1.680762 1.673093 6 1 0 -0.000475 -1.541029 1.630717 7 1 0 -1.490768 0.451949 2.597544 8 1 0 -0.020172 0.810473 1.614588 9 6 0 -2.057782 -0.678383 -0.958113 10 6 0 -2.414761 0.615016 -0.521172 11 1 0 -2.043870 2.191565 0.900335 12 1 0 -0.922847 -2.453138 -0.524076 13 1 0 -2.465640 -1.068512 -1.902580 14 1 0 -3.097722 1.216965 -1.142148 15 6 0 1.571990 -0.936200 -0.095167 16 8 0 2.004899 0.296251 0.387241 17 6 0 1.284100 1.316078 -0.312811 18 6 0 0.392364 0.682108 -1.262093 19 6 0 0.441203 -0.725845 -1.087099 20 1 0 -0.178064 1.227228 -2.006665 21 1 0 0.441469 -1.402818 -1.964645 22 8 0 2.152987 -1.933062 0.306175 23 8 0 1.536934 2.455566 0.052434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960267 0.8586410 0.6799924 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0052779078 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.015157 -0.006687 0.000551 Ang= 1.90 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) = -0.337190905208E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 -0.001079834 -0.001221979 0.000430747 2 6 0.002933422 0.001478510 0.000268065 3 6 -0.001273834 0.002280662 -0.002156808 4 6 0.001628881 0.000459809 -0.001096827 5 1 -0.000154197 -0.000218162 0.000277396 6 1 -0.000270527 0.000459576 -0.000532366 7 1 0.000207902 0.000033430 -0.000101437 8 1 0.000147571 -0.000583749 0.001778609 9 6 -0.000300211 -0.001441045 -0.001059090 10 6 0.000584956 0.000862527 0.001008501 11 1 -0.000165842 -0.000239317 -0.001372010 12 1 -0.001092158 0.000092896 0.000102032 13 1 0.000757393 0.000234878 0.000865355 14 1 0.000026355 0.000117863 0.000228203 15 6 -0.000943282 0.000708606 -0.000468830 16 8 -0.000327514 -0.000235027 -0.000945729 17 6 -0.002163998 0.001000942 0.000300711 18 6 0.003445670 -0.001388432 0.003112752 19 6 -0.001142896 -0.000888530 -0.001056500 20 1 0.000071492 -0.000444414 0.000471366 21 1 -0.000026975 -0.000440925 -0.000452556 22 8 0.000612739 -0.000198382 0.000614546 23 8 -0.001475114 -0.000429737 -0.000216133 ------------------------------------------------------------------- Cartesian Forces: Max 0.003445670 RMS 0.001095001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002650222 RMS 0.000608552 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 --- -0.01600 -0.00094 0.00857 0.01069 0.01231 Eigenvalues --- 0.01396 0.01629 0.01859 0.02457 0.02688 Eigenvalues --- 0.02770 0.03001 0.03262 0.03524 0.03972 Eigenvalues --- 0.04140 0.04242 0.04433 0.04626 0.04865 Eigenvalues --- 0.05217 0.05639 0.06363 0.07064 0.08002 Eigenvalues --- 0.08496 0.08869 0.09352 0.09946 0.10296 Eigenvalues --- 0.10691 0.12782 0.13863 0.14057 0.15159 Eigenvalues --- 0.16553 0.17716 0.19058 0.21195 0.27770 Eigenvalues --- 0.28750 0.30529 0.31997 0.32817 0.35410 Eigenvalues --- 0.36985 0.37465 0.37795 0.38533 0.39492 Eigenvalues --- 0.39990 0.40262 0.40789 0.41963 0.42287 Eigenvalues --- 0.43721 0.46200 0.49069 0.54661 0.62096 Eigenvalues --- 0.76160 1.34771 1.36042 Eigenvectors required to have negative eigenvalues: R7 R11 D66 D80 D83 1 -0.43684 -0.39558 -0.24737 0.24659 0.24315 D63 D77 D78 D4 D81 1 -0.22870 0.16031 0.14686 -0.14391 0.14342 RFO step: Lambda0=2.220381837D-05 Lambda=-4.70560847D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.04625323 RMS(Int)= 0.00484353 Iteration 2 RMS(Cart)= 0.00792134 RMS(Int)= 0.00042236 Iteration 3 RMS(Cart)= 0.00001114 RMS(Int)= 0.00042228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85026 0.00025 0.00000 -0.00247 -0.00221 2.84805 R2 2.86889 -0.00053 0.00000 -0.00014 -0.00047 2.86842 R3 2.12673 -0.00005 0.00000 0.00012 0.00012 2.12686 R4 2.12125 0.00013 0.00000 0.00021 0.00021 2.12146 R5 2.67365 0.00039 0.00000 -0.00718 -0.00729 2.66636 R6 2.10740 0.00011 0.00000 -0.00448 -0.00448 2.10292 R7 3.37931 0.00148 0.00000 0.06422 0.06428 3.44359 R8 2.79548 -0.00017 0.00000 -0.00169 -0.00224 2.79324 R9 2.58550 -0.00100 0.00000 0.00076 0.00139 2.58690 R10 2.08444 0.00019 0.00000 0.00032 0.00032 2.08476 R11 5.60911 -0.00078 0.00000 -0.26370 -0.26394 5.34518 R12 2.12560 -0.00002 0.00000 0.00064 0.00064 2.12624 R13 2.13316 -0.00003 0.00000 -0.00187 -0.00187 2.13129 R14 2.66661 -0.00144 0.00000 -0.00099 -0.00046 2.66615 R15 2.07919 -0.00022 0.00000 -0.00099 -0.00099 2.07820 R16 2.08247 -0.00019 0.00000 -0.00055 -0.00055 2.08191 R17 2.63145 -0.00011 0.00000 0.00322 0.00289 2.63434 R18 2.87018 0.00043 0.00000 -0.00610 -0.00630 2.86388 R19 2.30854 -0.00008 0.00000 -0.00070 -0.00070 2.30784 R20 2.70546 -0.00068 0.00000 -0.00608 -0.00609 2.69937 R21 2.73733 0.00202 0.00000 0.00879 0.00911 2.74644 R22 2.31116 0.00081 0.00000 -0.00069 -0.00069 2.31047 R23 2.68270 -0.00006 0.00000 -0.01023 -0.01001 2.67270 R24 2.05010 -0.00018 0.00000 0.00065 0.00065 2.05075 R25 2.09443 -0.00006 0.00000 -0.00334 -0.00334 2.09108 A1 1.97806 -0.00036 0.00000 0.00248 0.00254 1.98060 A2 1.86700 -0.00003 0.00000 -0.00157 -0.00155 1.86545 A3 1.93573 -0.00004 0.00000 -0.00274 -0.00279 1.93294 A4 1.90879 -0.00013 0.00000 0.00035 0.00048 1.90927 A5 1.90879 0.00054 0.00000 0.00086 0.00070 1.90949 A6 1.86129 0.00002 0.00000 0.00050 0.00050 1.86179 A7 2.00852 -0.00008 0.00000 0.01047 0.00994 2.01846 A8 1.94887 0.00015 0.00000 0.01273 0.01211 1.96098 A9 1.91819 -0.00002 0.00000 -0.01926 -0.01935 1.89883 A10 2.02369 0.00006 0.00000 0.01451 0.01445 2.03814 A11 1.78269 0.00007 0.00000 -0.02395 -0.02414 1.75855 A12 1.75223 -0.00022 0.00000 -0.00431 -0.00382 1.74840 A13 2.15380 0.00040 0.00000 0.00263 0.00132 2.15512 A14 2.01604 -0.00004 0.00000 -0.00049 -0.00009 2.01595 A15 1.47920 0.00026 0.00000 0.02714 0.02717 1.50637 A16 2.11207 -0.00038 0.00000 -0.00330 -0.00264 2.10943 A17 1.29025 0.00074 0.00000 0.03860 0.03873 1.32899 A18 2.02327 -0.00060 0.00000 -0.05099 -0.05092 1.97235 A19 1.98067 0.00006 0.00000 0.00355 0.00313 1.98380 A20 1.91710 0.00004 0.00000 0.00018 0.00010 1.91720 A21 1.90633 -0.00026 0.00000 -0.00467 -0.00448 1.90185 A22 1.88737 0.00017 0.00000 0.00621 0.00634 1.89371 A23 1.85742 -0.00022 0.00000 -0.00286 -0.00295 1.85447 A24 2.07702 0.00016 0.00000 -0.00715 -0.00753 2.06949 A25 2.10228 -0.00007 0.00000 0.00353 0.00369 2.10597 A26 2.09096 -0.00006 0.00000 0.00243 0.00260 2.09356 A27 2.10329 -0.00013 0.00000 -0.00238 -0.00197 2.10132 A28 2.10316 0.00009 0.00000 0.00104 0.00083 2.10399 A29 2.07484 0.00004 0.00000 0.00096 0.00074 2.07558 A30 1.91254 0.00036 0.00000 -0.00129 -0.00157 1.91096 A31 2.04941 -0.00021 0.00000 -0.00181 -0.00167 2.04775 A32 2.32082 -0.00017 0.00000 0.00314 0.00328 2.32411 A33 1.88025 0.00022 0.00000 -0.00020 -0.00035 1.87990 A34 1.89507 -0.00016 0.00000 0.00142 0.00192 1.89699 A35 1.99717 -0.00072 0.00000 0.00337 0.00311 2.00028 A36 2.39022 0.00089 0.00000 -0.00473 -0.00498 2.38524 A37 1.55627 0.00265 0.00000 0.04175 0.04272 1.59899 A38 1.67291 -0.00001 0.00000 0.04936 0.04857 1.72148 A39 1.52738 -0.00113 0.00000 -0.05375 -0.05404 1.47334 A40 1.90933 -0.00016 0.00000 -0.00327 -0.00445 1.90488 A41 2.15742 0.00024 0.00000 -0.00116 -0.00081 2.15661 A42 2.21559 -0.00013 0.00000 0.00319 0.00359 2.21918 A43 1.84060 0.00087 0.00000 -0.01148 -0.01207 1.82852 A44 1.96440 -0.00011 0.00000 -0.01412 -0.01449 1.94991 A45 1.70709 -0.00055 0.00000 -0.01304 -0.01213 1.69497 A46 1.81675 -0.00010 0.00000 0.00802 0.00862 1.82536 A47 2.01787 -0.00037 0.00000 0.00518 0.00461 2.02248 A48 2.10388 0.00035 0.00000 0.01856 0.01784 2.12172 A49 3.88700 -0.00020 0.00000 -0.00112 -0.00135 3.88565 A50 2.13720 0.00009 0.00000 -0.00454 -0.00438 2.13282 D1 -0.80644 0.00032 0.00000 0.01803 0.01805 -0.78839 D2 3.12252 0.00015 0.00000 -0.02804 -0.02842 3.09410 D3 1.19384 0.00034 0.00000 -0.01890 -0.01933 1.17451 D4 1.29865 -0.00008 0.00000 0.01891 0.01914 1.31778 D5 -1.05558 -0.00025 0.00000 -0.02717 -0.02733 -1.08290 D6 -2.98425 -0.00006 0.00000 -0.01802 -0.01824 -3.00249 D7 -2.96129 -0.00010 0.00000 0.01717 0.01739 -2.94389 D8 0.96768 -0.00027 0.00000 -0.02891 -0.02907 0.93860 D9 -0.96100 -0.00007 0.00000 -0.01976 -0.01998 -0.98098 D10 0.52002 -0.00066 0.00000 -0.06053 -0.06047 0.45954 D11 -1.59485 -0.00095 0.00000 -0.07108 -0.07090 -1.66575 D12 -1.56125 -0.00030 0.00000 -0.06039 -0.06048 -1.62173 D13 2.60707 -0.00059 0.00000 -0.07094 -0.07091 2.53616 D14 2.68957 -0.00056 0.00000 -0.06167 -0.06176 2.62781 D15 0.57471 -0.00085 0.00000 -0.07222 -0.07219 0.50252 D16 0.60661 0.00025 0.00000 0.01551 0.01541 0.62203 D17 -2.70734 0.00045 0.00000 0.00789 0.00768 -2.69966 D18 2.92653 0.00046 0.00000 0.06271 0.06281 2.98934 D19 -0.38742 0.00066 0.00000 0.05508 0.05507 -0.33235 D20 -1.47073 0.00026 0.00000 0.04928 0.04955 -1.42117 D21 1.49850 0.00046 0.00000 0.04165 0.04182 1.54032 D22 0.59959 0.00082 0.00000 0.06862 0.06818 0.66777 D23 -1.37007 0.00050 0.00000 0.07236 0.07147 -1.29860 D24 2.68326 0.00048 0.00000 0.06549 0.06487 2.74812 D25 2.73964 0.00076 0.00000 0.05789 0.05762 2.79727 D26 0.76998 0.00043 0.00000 0.06163 0.06091 0.83090 D27 -1.45987 0.00042 0.00000 0.05476 0.05431 -1.40556 D28 -1.45547 0.00077 0.00000 0.06400 0.06395 -1.39152 D29 2.85805 0.00045 0.00000 0.06774 0.06724 2.92530 D30 0.62820 0.00043 0.00000 0.06087 0.06064 0.68884 D31 -0.04818 0.00076 0.00000 0.07064 0.07084 0.02267 D32 -2.18538 0.00067 0.00000 0.07519 0.07522 -2.11015 D33 2.08329 0.00097 0.00000 0.07767 0.07767 2.16096 D34 3.03947 0.00033 0.00000 0.04633 0.04650 3.08596 D35 0.90227 0.00024 0.00000 0.05087 0.05088 0.95314 D36 -1.11225 0.00054 0.00000 0.05336 0.05332 -1.05893 D37 -1.21439 -0.00022 0.00000 0.00258 0.00295 -1.21144 D38 2.93159 -0.00031 0.00000 0.00712 0.00733 2.93892 D39 0.91708 -0.00001 0.00000 0.00961 0.00977 0.92685 D40 -0.18060 -0.00051 0.00000 -0.03963 -0.03963 -0.22023 D41 3.02777 -0.00057 0.00000 -0.03297 -0.03291 2.99486 D42 3.01781 -0.00007 0.00000 -0.01412 -0.01411 3.00370 D43 -0.05701 -0.00013 0.00000 -0.00747 -0.00739 -0.06440 D44 1.08126 0.00020 0.00000 0.02465 0.02424 1.10550 D45 -1.99355 0.00015 0.00000 0.03131 0.03096 -1.96259 D46 -1.01254 0.00055 0.00000 0.03033 0.02987 -0.98267 D47 0.89709 0.00066 0.00000 0.03239 0.03378 0.93087 D48 3.11176 0.00042 0.00000 0.03158 0.03202 -3.13941 D49 3.05408 0.00047 0.00000 0.05195 0.05044 3.10452 D50 -1.31947 0.00059 0.00000 0.05401 0.05435 -1.26512 D51 0.89520 0.00035 0.00000 0.05319 0.05258 0.94779 D52 1.00966 0.00055 0.00000 0.03643 0.03560 1.04526 D53 2.91929 0.00067 0.00000 0.03849 0.03951 2.95881 D54 -1.14922 0.00043 0.00000 0.03768 0.03775 -1.11147 D55 -0.11046 -0.00008 0.00000 -0.00479 -0.00488 -0.11534 D56 2.96543 -0.00003 0.00000 -0.01133 -0.01149 2.95394 D57 -3.08083 -0.00028 0.00000 0.00266 0.00268 -3.07815 D58 -0.00494 -0.00022 0.00000 -0.00388 -0.00393 -0.00887 D59 -0.07493 0.00038 0.00000 0.01316 0.01321 -0.06172 D60 3.03998 0.00002 0.00000 0.01453 0.01462 3.05460 D61 -1.94002 -0.00109 0.00000 -0.00914 -0.00876 -1.94877 D62 0.13107 -0.00088 0.00000 -0.02643 -0.02647 0.10460 D63 2.47926 -0.00080 0.00000 0.01085 0.01071 2.48998 D64 1.23394 -0.00066 0.00000 -0.01067 -0.01034 1.22360 D65 -2.97816 -0.00045 0.00000 -0.02797 -0.02805 -3.00620 D66 -0.62996 -0.00037 0.00000 0.00932 0.00913 -0.62083 D67 -0.00997 0.00029 0.00000 0.00592 0.00576 -0.00421 D68 3.09793 0.00057 0.00000 0.00691 0.00670 3.10463 D69 1.77082 0.00004 0.00000 0.04303 0.04263 1.81345 D70 0.09688 -0.00089 0.00000 -0.02396 -0.02379 0.07309 D71 -3.00339 0.00043 0.00000 0.00633 0.00619 -2.99720 D72 -1.32583 -0.00028 0.00000 0.04141 0.04108 -1.28474 D73 -2.99977 -0.00120 0.00000 -0.02557 -0.02533 -3.02511 D74 0.18315 0.00012 0.00000 0.00471 0.00464 0.18779 D75 0.25818 -0.00079 0.00000 -0.04720 -0.04856 0.20962 D76 -1.72611 -0.00171 0.00000 -0.03179 -0.03262 -1.75872 D77 2.25788 -0.00137 0.00000 -0.06343 -0.06460 2.19327 D78 1.84957 0.00202 0.00000 0.01442 0.01383 1.86340 D79 -0.13471 0.00110 0.00000 0.02984 0.02977 -0.10495 D80 -2.43392 0.00143 0.00000 -0.00180 -0.00222 -2.43613 D81 -1.33508 0.00065 0.00000 -0.01727 -0.01766 -1.35274 D82 2.96381 -0.00027 0.00000 -0.00186 -0.00172 2.96209 D83 0.66461 0.00007 0.00000 -0.03349 -0.03370 0.63091 Item Value Threshold Converged? Maximum Force 0.002650 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.195302 0.001800 NO RMS Displacement 0.049003 0.001200 NO Predicted change in Energy=-2.138772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473226 0.725151 1.295674 2 6 0 1.607444 1.347355 -0.070441 3 6 0 2.187825 -1.367738 0.112855 4 6 0 1.472728 -0.792562 1.271579 5 1 0 2.344975 1.088915 1.907590 6 1 0 0.544307 1.090348 1.809518 7 1 0 1.939837 -1.180380 2.218885 8 1 0 0.411768 -1.175050 1.263223 9 6 0 2.594042 0.781105 -0.905212 10 6 0 2.817537 -0.610315 -0.837793 11 1 0 2.253528 -2.468824 0.093992 12 1 0 1.557110 2.458510 -0.036264 13 1 0 3.056460 1.373216 -1.708324 14 1 0 3.451059 -1.085901 -1.603438 15 6 0 -1.030539 1.093383 -0.028541 16 8 0 -1.578513 -0.169499 0.190968 17 6 0 -0.916580 -1.087818 -0.680236 18 6 0 0.067058 -0.359602 -1.464065 19 6 0 0.101338 0.986230 -1.030600 20 1 0 0.616410 -0.795581 -2.292206 21 1 0 0.192115 1.823743 -1.748090 22 8 0 -1.536312 2.034526 0.562989 23 8 0 -1.275233 -2.250660 -0.561764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507124 0.000000 3 C 2.507966 2.782475 0.000000 4 C 1.517904 2.529508 1.478118 0.000000 5 H 1.125483 2.126818 3.046460 2.169166 0.000000 6 H 1.122629 2.174985 3.409106 2.167186 1.803338 7 H 2.168200 3.426506 2.128841 1.125159 2.326100 8 H 2.176812 3.093675 2.124819 1.127831 3.045987 9 C 2.470477 1.410977 2.412260 2.910703 2.840535 10 C 2.853475 2.426030 1.368926 2.508221 3.263101 11 H 3.500626 3.873975 1.103206 2.192307 3.994372 12 H 2.187608 1.112819 3.880748 3.505287 2.505013 13 H 3.456967 2.187001 3.403535 4.009816 3.696197 14 H 3.949251 3.416098 2.149617 3.502222 4.275578 15 C 2.856218 2.650511 4.054006 3.393146 3.891365 16 O 3.366584 3.538291 3.953123 3.296361 4.463648 17 C 3.591970 3.559861 3.216314 3.099282 4.698165 18 C 3.281792 2.688620 2.828545 3.105980 4.319163 19 C 2.713262 1.822271 3.346951 3.216339 3.698299 20 H 3.989943 3.241999 2.929339 3.665222 4.917068 21 H 3.480324 2.246021 4.198991 4.195644 4.305669 22 O 3.362828 3.279732 5.064308 4.189134 4.215035 23 O 4.456406 4.636478 3.636953 3.610884 5.509662 6 7 8 9 10 6 H 0.000000 7 H 2.696534 0.000000 8 H 2.334102 1.802308 0.000000 9 C 3.415670 3.746383 3.645678 0.000000 10 C 3.881763 3.230884 3.243597 1.410867 0.000000 11 H 4.304901 2.504727 2.536342 3.417074 2.154155 12 H 2.510886 4.298104 4.025323 2.154990 3.413035 13 H 4.331990 4.815669 4.724208 1.099734 2.179290 14 H 4.983326 4.111309 4.178873 2.169726 1.101701 15 C 2.420456 4.363949 2.982396 3.742145 4.285459 16 O 2.951827 4.184867 2.474283 4.417632 4.536290 17 C 3.616278 4.070944 2.355662 3.983460 3.767820 18 C 3.611990 4.212493 2.867382 2.828281 2.831998 19 C 2.876340 4.316645 3.166878 2.504270 3.156560 20 H 4.515094 4.716934 3.581473 2.884566 2.644731 21 H 3.649450 5.274105 4.255469 2.750780 3.694066 22 O 2.602745 5.016096 3.819256 4.559221 5.283311 23 O 4.482860 4.383398 2.708040 4.927559 4.417883 11 12 13 14 15 11 H 0.000000 12 H 4.978009 0.000000 13 H 4.319064 2.494332 0.000000 14 H 2.495560 4.313458 2.492784 0.000000 15 C 4.846588 2.925672 4.427588 5.226308 0.000000 16 O 4.469993 4.097584 5.241207 5.418144 1.394034 17 C 3.543471 4.371530 4.785258 4.464143 2.279326 18 C 3.414236 3.492939 3.463935 3.463870 2.318752 19 C 4.223035 2.296864 3.056438 3.980264 1.515503 20 H 3.342729 4.069803 3.316390 2.931539 3.377100 21 H 5.105764 2.279581 2.899833 4.371233 2.232747 22 O 5.904490 3.179329 5.166212 6.269317 1.221255 23 O 3.595798 5.520380 5.762867 4.977909 3.395117 16 17 18 19 20 16 O 0.000000 17 C 1.428447 0.000000 18 C 2.341619 1.453352 0.000000 19 C 2.376939 2.336790 1.414330 0.000000 20 H 3.372806 2.243637 1.085211 2.243167 0.000000 21 H 3.296678 3.293434 2.205290 1.106554 2.708680 22 O 2.235599 3.417412 3.523009 2.514030 4.560247 23 O 2.233790 1.222648 2.488371 3.548550 2.947880 21 22 23 21 H 0.000000 22 O 2.893609 0.000000 23 O 4.490127 4.438023 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 -0.929463 -1.042869 1.266331 2 6 0 -1.043761 -1.391365 -0.195486 3 6 0 -1.817221 1.182499 0.525035 4 6 0 -1.040218 0.445359 1.543721 5 1 0 -1.760580 -1.584899 1.797519 6 1 0 0.033206 -1.431329 1.693721 7 1 0 -1.516359 0.602179 2.551034 8 1 0 -0.010359 0.900756 1.607036 9 6 0 -2.084703 -0.747366 -0.897313 10 6 0 -2.407860 0.582482 -0.554356 11 1 0 -1.963475 2.257491 0.725195 12 1 0 -0.911808 -2.480381 -0.382570 13 1 0 -2.517796 -1.202340 -1.800000 14 1 0 -3.088802 1.150806 -1.207861 15 6 0 1.568961 -0.952742 -0.114875 16 8 0 2.027343 0.279536 0.348491 17 6 0 1.283749 1.299296 -0.320552 18 6 0 0.341222 0.668233 -1.229194 19 6 0 0.413500 -0.735377 -1.071122 20 1 0 -0.254083 1.216523 -1.952155 21 1 0 0.370527 -1.419130 -1.940085 22 8 0 2.153207 -1.951346 0.276167 23 8 0 1.558737 2.439489 0.024720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2040969 0.8643330 0.6784438 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4986721901 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.014842 -0.005231 0.002677 Ang= 1.83 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) = -0.358888501727E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001059182 0.000059805 -0.000367831 2 6 0.004616389 0.001357314 0.002084948 3 6 -0.002100426 0.001930042 -0.004180479 4 6 0.000963219 0.000782225 0.000526178 5 1 -0.000166747 -0.000195375 0.000253031 6 1 -0.000244405 0.000449163 -0.000461224 7 1 0.000334881 -0.000095896 0.000017159 8 1 0.000164922 -0.000727053 0.001829295 9 6 -0.000481322 -0.002068399 -0.000909561 10 6 0.001891104 0.001540414 0.001035728 11 1 -0.000437875 -0.000055257 -0.001335561 12 1 -0.001117054 0.000132353 0.000134875 13 1 0.000648271 0.000149896 0.000698524 14 1 -0.000025465 0.000007330 0.000130893 15 6 -0.001237780 0.001067828 -0.000376395 16 8 -0.000450617 -0.000438158 -0.000818587 17 6 -0.001869037 -0.000163299 0.000530209 18 6 0.003850242 -0.003404076 0.002818227 19 6 -0.002583007 0.001132890 -0.001530709 20 1 -0.000403130 -0.000499278 0.000090686 21 1 0.000486452 -0.000468481 -0.000407789 22 8 0.000549144 -0.000158575 0.000667059 23 8 -0.001328576 -0.000335414 -0.000428676 ------------------------------------------------------------------- Cartesian Forces: Max 0.004616389 RMS 0.001391471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003067650 RMS 0.000683332 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 --- -0.01610 -0.00137 0.00859 0.01068 0.01231 Eigenvalues --- 0.01395 0.01628 0.01857 0.02465 0.02691 Eigenvalues --- 0.02771 0.03007 0.03257 0.03539 0.03972 Eigenvalues --- 0.04145 0.04241 0.04429 0.04670 0.04851 Eigenvalues --- 0.05240 0.05635 0.06365 0.07080 0.08038 Eigenvalues --- 0.08504 0.08861 0.09390 0.09927 0.10278 Eigenvalues --- 0.10677 0.12803 0.13866 0.14097 0.15258 Eigenvalues --- 0.16545 0.17767 0.19084 0.21228 0.27828 Eigenvalues --- 0.28869 0.30590 0.32012 0.32839 0.35420 Eigenvalues --- 0.37013 0.37468 0.37796 0.38545 0.39497 Eigenvalues --- 0.39998 0.40274 0.40798 0.41970 0.42305 Eigenvalues --- 0.43734 0.46218 0.49041 0.54831 0.62192 Eigenvalues --- 0.76371 1.34772 1.36043 Eigenvectors required to have negative eigenvalues: R7 R11 D83 D66 D80 1 -0.44212 -0.36701 0.24823 -0.24760 0.24759 D63 D77 D4 D81 D78 1 -0.22944 0.16726 -0.14676 0.14352 0.14289 RFO step: Lambda0=5.259306977D-06 Lambda=-5.70289101D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.03989668 RMS(Int)= 0.00526856 Iteration 2 RMS(Cart)= 0.00868501 RMS(Int)= 0.00037068 Iteration 3 RMS(Cart)= 0.00001400 RMS(Int)= 0.00037054 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84805 -0.00050 0.00000 -0.00619 -0.00594 2.84211 R2 2.86842 0.00005 0.00000 0.00072 0.00051 2.86893 R3 2.12686 -0.00005 0.00000 -0.00006 -0.00006 2.12680 R4 2.12146 0.00014 0.00000 0.00045 0.00045 2.12191 R5 2.66636 0.00066 0.00000 -0.00394 -0.00408 2.66228 R6 2.10292 0.00019 0.00000 -0.00294 -0.00294 2.09998 R7 3.44359 0.00307 0.00000 0.04992 0.05001 3.49360 R8 2.79324 0.00147 0.00000 0.00490 0.00447 2.79771 R9 2.58690 -0.00044 0.00000 0.00312 0.00373 2.59062 R10 2.08476 0.00005 0.00000 0.00032 0.00032 2.08508 R11 5.34518 -0.00127 0.00000 -0.27013 -0.27041 5.07476 R12 2.12624 0.00019 0.00000 0.00074 0.00074 2.12698 R13 2.13129 0.00008 0.00000 -0.00114 -0.00114 2.13015 R14 2.66615 -0.00170 0.00000 -0.00389 -0.00342 2.66273 R15 2.07820 -0.00016 0.00000 -0.00072 -0.00072 2.07748 R16 2.08191 -0.00011 0.00000 -0.00060 -0.00060 2.08131 R17 2.63434 0.00064 0.00000 0.00243 0.00212 2.63646 R18 2.86388 0.00081 0.00000 -0.00551 -0.00570 2.85818 R19 2.30784 -0.00003 0.00000 -0.00038 -0.00038 2.30746 R20 2.69937 -0.00016 0.00000 -0.00499 -0.00499 2.69438 R21 2.74644 0.00218 0.00000 0.00867 0.00898 2.75542 R22 2.31047 0.00067 0.00000 -0.00053 -0.00053 2.30994 R23 2.67270 0.00197 0.00000 0.00359 0.00370 2.67640 R24 2.05075 -0.00007 0.00000 -0.00005 -0.00005 2.05070 R25 2.09108 -0.00005 0.00000 -0.00297 -0.00297 2.08812 A1 1.98060 -0.00029 0.00000 -0.00008 0.00010 1.98070 A2 1.86545 -0.00016 0.00000 -0.00053 -0.00055 1.86490 A3 1.93294 0.00007 0.00000 -0.00132 -0.00140 1.93154 A4 1.90927 -0.00002 0.00000 0.00040 0.00042 1.90969 A5 1.90949 0.00039 0.00000 0.00039 0.00026 1.90976 A6 1.86179 0.00001 0.00000 0.00124 0.00126 1.86306 A7 2.01846 0.00022 0.00000 0.01065 0.01017 2.02863 A8 1.96098 -0.00015 0.00000 0.00883 0.00842 1.96939 A9 1.89883 0.00000 0.00000 -0.01971 -0.01958 1.87925 A10 2.03814 0.00013 0.00000 0.00808 0.00819 2.04633 A11 1.75855 -0.00025 0.00000 -0.01905 -0.01917 1.73938 A12 1.74840 -0.00002 0.00000 0.00176 0.00197 1.75037 A13 2.15512 0.00027 0.00000 0.00184 0.00044 2.15555 A14 2.01595 0.00000 0.00000 0.00018 0.00058 2.01653 A15 1.50637 0.00059 0.00000 0.02763 0.02770 1.53407 A16 2.10943 -0.00032 0.00000 -0.00400 -0.00337 2.10606 A17 1.32899 0.00104 0.00000 0.04281 0.04303 1.37202 A18 1.97235 -0.00108 0.00000 -0.05104 -0.05109 1.92126 A19 1.98380 -0.00027 0.00000 -0.00059 -0.00094 1.98286 A20 1.91720 0.00020 0.00000 0.00067 0.00068 1.91788 A21 1.90185 -0.00020 0.00000 -0.00666 -0.00650 1.89535 A22 1.89371 0.00019 0.00000 0.00401 0.00413 1.89784 A23 1.85447 -0.00026 0.00000 -0.00298 -0.00306 1.85141 A24 2.06949 0.00047 0.00000 -0.00684 -0.00716 2.06233 A25 2.10597 -0.00015 0.00000 0.00268 0.00281 2.10878 A26 2.09356 -0.00029 0.00000 0.00337 0.00354 2.09710 A27 2.10132 -0.00037 0.00000 -0.00487 -0.00446 2.09686 A28 2.10399 0.00013 0.00000 -0.00049 -0.00072 2.10327 A29 2.07558 0.00024 0.00000 0.00451 0.00426 2.07983 A30 1.91096 0.00015 0.00000 0.00006 -0.00024 1.91072 A31 2.04775 -0.00014 0.00000 -0.00259 -0.00244 2.04530 A32 2.32411 -0.00002 0.00000 0.00263 0.00278 2.32689 A33 1.87990 0.00073 0.00000 0.00173 0.00155 1.88146 A34 1.89699 -0.00035 0.00000 0.00165 0.00212 1.89911 A35 2.00028 -0.00039 0.00000 0.00285 0.00261 2.00289 A36 2.38524 0.00076 0.00000 -0.00438 -0.00461 2.38063 A37 1.59899 0.00252 0.00000 0.04490 0.04563 1.64462 A38 1.72148 -0.00022 0.00000 0.04263 0.04192 1.76340 A39 1.47334 -0.00090 0.00000 -0.04799 -0.04815 1.42519 A40 1.90488 -0.00014 0.00000 -0.00481 -0.00597 1.89891 A41 2.15661 0.00007 0.00000 -0.00244 -0.00209 2.15452 A42 2.21918 -0.00002 0.00000 0.00490 0.00517 2.22435 A43 1.82852 0.00100 0.00000 -0.00395 -0.00449 1.82403 A44 1.94991 -0.00026 0.00000 -0.01521 -0.01543 1.93448 A45 1.69497 -0.00052 0.00000 -0.00803 -0.00735 1.68762 A46 1.82536 -0.00028 0.00000 0.00526 0.00582 1.83118 A47 2.02248 -0.00011 0.00000 0.00608 0.00579 2.02827 A48 2.12172 0.00030 0.00000 0.01064 0.01001 2.13173 A49 3.88565 -0.00047 0.00000 -0.00724 -0.00744 3.87821 A50 2.13282 0.00009 0.00000 0.00151 0.00159 2.13441 D1 -0.78839 0.00030 0.00000 0.00988 0.00995 -0.77845 D2 3.09410 0.00001 0.00000 -0.02527 -0.02548 3.06862 D3 1.17451 0.00011 0.00000 -0.02083 -0.02105 1.15347 D4 1.31778 -0.00001 0.00000 0.00997 0.01015 1.32793 D5 -1.08290 -0.00030 0.00000 -0.02518 -0.02528 -1.10818 D6 -3.00249 -0.00020 0.00000 -0.02074 -0.02084 -3.02333 D7 -2.94389 -0.00005 0.00000 0.01045 0.01061 -2.93329 D8 0.93860 -0.00034 0.00000 -0.02470 -0.02482 0.91378 D9 -0.98098 -0.00024 0.00000 -0.02026 -0.02039 -1.00137 D10 0.45954 -0.00081 0.00000 -0.05308 -0.05303 0.40651 D11 -1.66575 -0.00102 0.00000 -0.05835 -0.05824 -1.72399 D12 -1.62173 -0.00041 0.00000 -0.05263 -0.05269 -1.67442 D13 2.53616 -0.00062 0.00000 -0.05791 -0.05789 2.47827 D14 2.62781 -0.00063 0.00000 -0.05457 -0.05460 2.57322 D15 0.50252 -0.00084 0.00000 -0.05985 -0.05980 0.44272 D16 0.62203 0.00029 0.00000 0.01608 0.01601 0.63804 D17 -2.69966 0.00048 0.00000 0.01141 0.01130 -2.68837 D18 2.98934 0.00048 0.00000 0.05322 0.05320 3.04254 D19 -0.33235 0.00066 0.00000 0.04855 0.04848 -0.28387 D20 -1.42117 0.00036 0.00000 0.04698 0.04705 -1.37413 D21 1.54032 0.00054 0.00000 0.04231 0.04233 1.58265 D22 0.66777 0.00029 0.00000 0.05233 0.05199 0.71975 D23 -1.29860 0.00019 0.00000 0.05521 0.05447 -1.24413 D24 2.74812 0.00027 0.00000 0.05473 0.05421 2.80234 D25 2.79727 0.00041 0.00000 0.04599 0.04577 2.84303 D26 0.83090 0.00031 0.00000 0.04887 0.04825 0.87915 D27 -1.40556 0.00039 0.00000 0.04839 0.04799 -1.35757 D28 -1.39152 0.00046 0.00000 0.04913 0.04909 -1.34243 D29 2.92530 0.00037 0.00000 0.05201 0.05157 2.97687 D30 0.68884 0.00045 0.00000 0.05153 0.05132 0.74015 D31 0.02267 0.00108 0.00000 0.07098 0.07112 0.09379 D32 -2.11015 0.00098 0.00000 0.06947 0.06953 -2.04062 D33 2.16096 0.00129 0.00000 0.07438 0.07440 2.23536 D34 3.08596 0.00036 0.00000 0.04200 0.04208 3.12804 D35 0.95314 0.00026 0.00000 0.04049 0.04049 0.99363 D36 -1.05893 0.00057 0.00000 0.04540 0.04535 -1.01357 D37 -1.21144 -0.00056 0.00000 -0.00136 -0.00119 -1.21263 D38 2.93892 -0.00065 0.00000 -0.00287 -0.00278 2.93614 D39 0.92685 -0.00035 0.00000 0.00204 0.00209 0.92894 D40 -0.22023 -0.00078 0.00000 -0.04762 -0.04759 -0.26781 D41 2.99486 -0.00072 0.00000 -0.03427 -0.03425 2.96061 D42 3.00370 -0.00004 0.00000 -0.01735 -0.01729 2.98640 D43 -0.06440 0.00002 0.00000 -0.00400 -0.00396 -0.06836 D44 1.10550 0.00063 0.00000 0.01852 0.01825 1.12375 D45 -1.96259 0.00069 0.00000 0.03187 0.03159 -1.93101 D46 -0.98267 0.00020 0.00000 0.02113 0.02071 -0.96196 D47 0.93087 0.00046 0.00000 0.02752 0.02877 0.95964 D48 -3.13941 0.00035 0.00000 0.02652 0.02703 -3.11238 D49 3.10452 0.00039 0.00000 0.03989 0.03835 -3.14032 D50 -1.26512 0.00065 0.00000 0.04628 0.04640 -1.21872 D51 0.94779 0.00054 0.00000 0.04529 0.04467 0.99245 D52 1.04526 0.00031 0.00000 0.02653 0.02575 1.07101 D53 2.95881 0.00058 0.00000 0.03292 0.03380 2.99261 D54 -1.11147 0.00046 0.00000 0.03193 0.03206 -1.07941 D55 -0.11534 0.00020 0.00000 0.00365 0.00354 -0.11180 D56 2.95394 0.00013 0.00000 -0.00969 -0.00982 2.94413 D57 -3.07815 0.00000 0.00000 0.00835 0.00829 -3.06986 D58 -0.00887 -0.00006 0.00000 -0.00499 -0.00507 -0.01393 D59 -0.06172 0.00034 0.00000 0.01247 0.01254 -0.04918 D60 3.05460 0.00010 0.00000 0.01593 0.01599 3.07059 D61 -1.94877 -0.00079 0.00000 -0.01137 -0.01114 -1.95991 D62 0.10460 -0.00077 0.00000 -0.02784 -0.02784 0.07676 D63 2.48998 -0.00071 0.00000 -0.00207 -0.00218 2.48780 D64 1.22360 -0.00050 0.00000 -0.01546 -0.01525 1.20836 D65 -3.00620 -0.00048 0.00000 -0.03193 -0.03195 -3.03816 D66 -0.62083 -0.00042 0.00000 -0.00616 -0.00629 -0.62712 D67 -0.00421 0.00017 0.00000 0.00761 0.00751 0.00330 D68 3.10463 0.00053 0.00000 0.01055 0.01043 3.11505 D69 1.81345 -0.00003 0.00000 0.03439 0.03408 1.84753 D70 0.07309 -0.00069 0.00000 -0.02650 -0.02631 0.04678 D71 -2.99720 0.00055 0.00000 0.00666 0.00650 -2.99070 D72 -1.28474 -0.00046 0.00000 0.03023 0.02998 -1.25477 D73 -3.02511 -0.00112 0.00000 -0.03066 -0.03041 -3.05551 D74 0.18779 0.00012 0.00000 0.00251 0.00240 0.19019 D75 0.20962 -0.00083 0.00000 -0.03914 -0.04025 0.16937 D76 -1.75872 -0.00173 0.00000 -0.03054 -0.03123 -1.78996 D77 2.19327 -0.00155 0.00000 -0.05549 -0.05637 2.13690 D78 1.86340 0.00177 0.00000 0.02360 0.02306 1.88646 D79 -0.10495 0.00087 0.00000 0.03220 0.03208 -0.07287 D80 -2.43613 0.00106 0.00000 0.00725 0.00694 -2.42920 D81 -1.35274 0.00048 0.00000 -0.01148 -0.01184 -1.36458 D82 2.96209 -0.00042 0.00000 -0.00288 -0.00282 2.95928 D83 0.63091 -0.00024 0.00000 -0.02783 -0.02796 0.60295 Item Value Threshold Converged? Maximum Force 0.003068 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.182097 0.001800 NO RMS Displacement 0.043356 0.001200 NO Predicted change in Energy=-2.354248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467563 0.720294 1.302456 2 6 0 1.622654 1.363330 -0.048251 3 6 0 2.144610 -1.351152 0.058366 4 6 0 1.469853 -0.797105 1.254011 5 1 0 2.328739 1.075777 1.933845 6 1 0 0.528957 1.076369 1.805509 7 1 0 1.976329 -1.204346 2.172978 8 1 0 0.411267 -1.183293 1.283941 9 6 0 2.610329 0.814310 -0.889583 10 6 0 2.807261 -0.580638 -0.861724 11 1 0 2.176449 -2.452395 -0.002370 12 1 0 1.545493 2.471249 -0.009914 13 1 0 3.088572 1.424088 -1.669346 14 1 0 3.433463 -1.049886 -1.636787 15 6 0 -1.030771 1.106993 -0.059844 16 8 0 -1.593794 -0.145367 0.187249 17 6 0 -0.917202 -1.096618 -0.631450 18 6 0 0.104210 -0.405402 -1.409272 19 6 0 0.113728 0.961285 -1.037852 20 1 0 0.668010 -0.875953 -2.208232 21 1 0 0.227158 1.771510 -1.780589 22 8 0 -1.537235 2.066666 0.500064 23 8 0 -1.294052 -2.251161 -0.492908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503980 0.000000 3 C 2.509391 2.766264 0.000000 4 C 1.518174 2.527194 1.480484 0.000000 5 H 1.125453 2.123663 3.072672 2.169688 0.000000 6 H 1.122868 2.171393 3.399368 2.167796 1.804352 7 H 2.172762 3.413489 2.126372 1.125551 2.319556 8 H 2.177096 3.118891 2.129481 1.127227 3.033557 9 C 2.473821 1.408816 2.409301 2.914162 2.849457 10 C 2.858477 2.417446 1.370899 2.512340 3.284493 11 H 3.503006 3.855977 1.103376 2.194939 4.027421 12 H 2.189573 1.111264 3.869671 3.505048 2.517740 13 H 3.457543 2.186449 3.402648 4.012476 3.698872 14 H 3.954421 3.409705 2.150685 3.503766 4.299799 15 C 2.871771 2.665804 4.017399 3.406599 3.906671 16 O 3.371195 3.560501 3.930164 3.308878 4.464085 17 C 3.567669 3.583621 3.148861 3.056583 4.672919 18 C 3.237189 2.699345 2.685449 3.018524 4.280053 19 C 2.714404 1.848733 3.267039 3.191182 3.708149 20 H 3.938555 3.254421 2.746566 3.554756 4.870736 21 H 3.485517 2.261641 4.099926 4.165437 4.324085 22 O 3.389006 3.283326 5.043070 4.220449 4.240678 23 O 4.436146 4.665773 3.596987 3.578432 5.484730 6 7 8 9 10 6 H 0.000000 7 H 2.726093 0.000000 8 H 2.322058 1.800069 0.000000 9 C 3.415305 3.722394 3.681100 0.000000 10 C 3.879494 3.207628 3.272287 1.409056 0.000000 11 H 4.293580 2.515912 2.526081 3.412736 2.154040 12 H 2.504955 4.296585 4.039332 2.157113 3.410520 13 H 4.329799 4.786357 4.763224 1.099353 2.179522 14 H 4.980614 4.081839 4.205011 2.170505 1.101383 15 C 2.431713 4.401185 3.021695 3.745896 4.268677 16 O 2.935553 4.220229 2.510038 4.444681 4.545227 17 C 3.570996 4.030998 2.332609 4.020168 3.767080 18 C 3.565231 4.120153 2.820071 2.835208 2.763513 19 C 2.875824 4.297520 3.174661 2.505315 3.108645 20 H 4.465536 4.584162 3.515060 2.892823 2.544934 21 H 3.665297 5.248430 4.260998 2.718386 3.610242 22 O 2.637048 5.083630 3.869542 4.549923 5.266624 23 O 4.436049 4.347202 2.684334 4.979824 4.443810 11 12 13 14 15 11 H 0.000000 12 H 4.963913 0.000000 13 H 4.317164 2.496267 0.000000 14 H 2.493679 4.313877 2.498111 0.000000 15 C 4.791535 2.915617 4.433964 5.202717 0.000000 16 O 4.424146 4.091537 5.275859 5.423889 1.395154 17 C 3.435776 4.379595 4.845350 4.465554 2.279371 18 C 3.234770 3.508649 3.510141 3.398684 2.323032 19 C 4.120711 2.320905 3.076146 3.927362 1.512484 20 H 3.102642 4.099553 3.382264 2.829228 3.381347 21 H 4.980279 2.315801 2.884574 4.273329 2.232697 22 O 5.870758 3.150711 5.149499 6.243946 1.221054 23 O 3.510770 5.531496 5.839423 5.010082 3.396183 16 17 18 19 20 16 O 0.000000 17 C 1.425806 0.000000 18 C 2.345147 1.458105 0.000000 19 C 2.375117 2.337294 1.416289 0.000000 20 H 3.374588 2.246738 1.085185 2.247768 0.000000 21 H 3.295856 3.294881 2.211772 1.104984 2.717773 22 O 2.234757 3.416303 3.528600 2.512515 4.566944 23 O 2.233120 1.222366 2.490318 3.549452 2.946730 21 22 23 21 H 0.000000 22 O 2.898548 0.000000 23 O 4.489329 4.437201 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 -0.927798 -0.986345 1.310015 2 6 0 -1.081475 -1.395671 -0.129010 3 6 0 -1.753652 1.223457 0.454571 4 6 0 -1.017458 0.513823 1.525211 5 1 0 -1.750582 -1.496493 1.883967 6 1 0 0.042355 -1.366264 1.728701 7 1 0 -1.521984 0.725589 2.508814 8 1 0 0.017928 0.952349 1.604656 9 6 0 -2.120409 -0.770824 -0.846607 10 6 0 -2.395384 0.584061 -0.574369 11 1 0 -1.849511 2.314770 0.586044 12 1 0 -0.940591 -2.486958 -0.284422 13 1 0 -2.583539 -1.265169 -1.712465 14 1 0 -3.067290 1.140915 -1.246308 15 6 0 1.551913 -0.981322 -0.138458 16 8 0 2.049242 0.241573 0.312814 17 6 0 1.298550 1.276815 -0.317789 18 6 0 0.297986 0.669245 -1.187157 19 6 0 0.375768 -0.738997 -1.058006 20 1 0 -0.312341 1.235261 -1.883400 21 1 0 0.289082 -1.414757 -1.927962 22 8 0 2.126510 -1.990613 0.238563 23 8 0 1.612777 2.410953 0.012619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113367 0.8702866 0.6771493 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0189836375 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.008489 -0.005177 0.008132 Ang= 1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.382793248795E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000713265 -0.000306275 0.000717725 2 6 0.002135965 0.002460250 0.001627759 3 6 -0.006058784 0.001982851 -0.004149176 4 6 0.001785903 -0.000134213 -0.000083448 5 1 -0.000199996 -0.000226580 0.000428810 6 1 -0.000141087 0.000468650 -0.000419068 7 1 0.000385908 0.000507781 0.000042293 8 1 0.000434533 -0.000686470 0.002016613 9 6 0.001115483 -0.004363444 -0.001721908 10 6 0.003632532 0.003846161 0.000747696 11 1 -0.000789573 0.000252633 -0.001174036 12 1 -0.001110412 0.000187065 0.000106545 13 1 0.000534519 0.000092254 0.000621397 14 1 0.000148909 0.000074690 0.000098150 15 6 -0.001080830 0.001179840 -0.000884748 16 8 -0.000520894 -0.000876628 -0.000766182 17 6 -0.001252545 0.000012809 0.000158444 18 6 0.004561116 -0.002925368 0.005274645 19 6 -0.001255896 -0.000450792 -0.001379594 20 1 -0.001417341 -0.000159234 -0.000967167 21 1 0.000409119 -0.000509614 -0.000414112 22 8 0.000478097 -0.000111732 0.000612762 23 8 -0.001081460 -0.000314633 -0.000493398 ------------------------------------------------------------------- Cartesian Forces: Max 0.006058784 RMS 0.001745660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003462527 RMS 0.000721667 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 --- -0.01636 -0.00211 0.00863 0.01067 0.01232 Eigenvalues --- 0.01404 0.01629 0.01872 0.02475 0.02691 Eigenvalues --- 0.02773 0.03012 0.03250 0.03554 0.03973 Eigenvalues --- 0.04148 0.04239 0.04423 0.04717 0.04840 Eigenvalues --- 0.05267 0.05632 0.06374 0.07099 0.08067 Eigenvalues --- 0.08514 0.08851 0.09425 0.09905 0.10268 Eigenvalues --- 0.10652 0.12807 0.13867 0.14133 0.15343 Eigenvalues --- 0.16538 0.17811 0.19109 0.21247 0.27874 Eigenvalues --- 0.28967 0.30636 0.32021 0.32859 0.35424 Eigenvalues --- 0.37038 0.37470 0.37796 0.38555 0.39500 Eigenvalues --- 0.40004 0.40283 0.40803 0.41977 0.42318 Eigenvalues --- 0.43745 0.46230 0.49007 0.54966 0.62282 Eigenvalues --- 0.76522 1.34772 1.36043 Eigenvectors required to have negative eigenvalues: R11 R7 D80 D66 D83 1 0.43734 0.42542 -0.24826 0.24650 -0.23613 D63 D77 D78 D4 D1 1 0.22781 -0.15298 -0.14514 0.14475 0.14062 RFO step: Lambda0=9.846212471D-05 Lambda=-7.02661509D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.04075867 RMS(Int)= 0.00427239 Iteration 2 RMS(Cart)= 0.00696169 RMS(Int)= 0.00042449 Iteration 3 RMS(Cart)= 0.00000924 RMS(Int)= 0.00042443 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84211 0.00044 0.00000 -0.00463 -0.00444 2.83767 R2 2.86893 -0.00011 0.00000 0.00298 0.00270 2.87163 R3 2.12680 0.00002 0.00000 -0.00007 -0.00007 2.12673 R4 2.12191 0.00008 0.00000 0.00034 0.00034 2.12225 R5 2.66228 0.00224 0.00000 -0.00325 -0.00322 2.65906 R6 2.09998 0.00027 0.00000 -0.00500 -0.00500 2.09498 R7 3.49360 0.00233 0.00000 0.09296 0.09288 3.58647 R8 2.79771 0.00073 0.00000 0.00177 0.00133 2.79904 R9 2.59062 0.00133 0.00000 0.01197 0.01266 2.60328 R10 2.08508 -0.00021 0.00000 -0.00019 -0.00019 2.08489 R11 5.07476 -0.00236 0.00000 -0.25571 -0.25592 4.81884 R12 2.12698 0.00002 0.00000 0.00084 0.00084 2.12782 R13 2.13015 -0.00012 0.00000 -0.00278 -0.00278 2.12737 R14 2.66273 -0.00346 0.00000 -0.00560 -0.00485 2.65788 R15 2.07748 -0.00016 0.00000 -0.00078 -0.00078 2.07669 R16 2.08131 -0.00002 0.00000 -0.00110 -0.00110 2.08021 R17 2.63646 0.00086 0.00000 0.00486 0.00458 2.64104 R18 2.85818 0.00060 0.00000 -0.00679 -0.00692 2.85126 R19 2.30746 -0.00001 0.00000 -0.00064 -0.00064 2.30682 R20 2.69438 -0.00042 0.00000 -0.00689 -0.00692 2.68746 R21 2.75542 0.00134 0.00000 0.01351 0.01377 2.76919 R22 2.30994 0.00057 0.00000 -0.00110 -0.00110 2.30884 R23 2.67640 0.00075 0.00000 -0.00827 -0.00845 2.66795 R24 2.05070 0.00004 0.00000 0.00082 0.00082 2.05152 R25 2.08812 -0.00005 0.00000 -0.00501 -0.00501 2.08311 A1 1.98070 -0.00062 0.00000 -0.00044 -0.00030 1.98041 A2 1.86490 0.00001 0.00000 -0.00092 -0.00088 1.86402 A3 1.93154 0.00022 0.00000 -0.00021 -0.00033 1.93120 A4 1.90969 0.00020 0.00000 0.00250 0.00251 1.91220 A5 1.90976 0.00031 0.00000 -0.00151 -0.00160 1.90816 A6 1.86306 -0.00010 0.00000 0.00074 0.00076 1.86382 A7 2.02863 0.00006 0.00000 0.01512 0.01438 2.04301 A8 1.96939 -0.00015 0.00000 0.01228 0.01149 1.98088 A9 1.87925 -0.00006 0.00000 -0.02474 -0.02449 1.85476 A10 2.04633 0.00016 0.00000 0.01181 0.01165 2.05798 A11 1.73938 -0.00019 0.00000 -0.02353 -0.02366 1.71572 A12 1.75037 0.00017 0.00000 -0.00725 -0.00697 1.74340 A13 2.15555 0.00029 0.00000 0.00336 0.00128 2.15684 A14 2.01653 -0.00007 0.00000 -0.00153 -0.00114 2.01538 A15 1.53407 0.00082 0.00000 0.03195 0.03225 1.56632 A16 2.10606 -0.00032 0.00000 -0.00563 -0.00469 2.10138 A17 1.37202 0.00134 0.00000 0.05362 0.05371 1.42572 A18 1.92126 -0.00123 0.00000 -0.05531 -0.05547 1.86579 A19 1.98286 -0.00009 0.00000 -0.00227 -0.00264 1.98023 A20 1.91788 0.00004 0.00000 0.00145 0.00146 1.91935 A21 1.89535 0.00004 0.00000 -0.00482 -0.00466 1.89069 A22 1.89784 0.00023 0.00000 0.00832 0.00849 1.90633 A23 1.85141 -0.00021 0.00000 -0.00149 -0.00159 1.84982 A24 2.06233 0.00033 0.00000 -0.00523 -0.00543 2.05690 A25 2.10878 -0.00006 0.00000 0.00180 0.00187 2.11065 A26 2.09710 -0.00027 0.00000 0.00310 0.00322 2.10032 A27 2.09686 -0.00035 0.00000 -0.00994 -0.00956 2.08731 A28 2.10327 0.00022 0.00000 0.00155 0.00131 2.10458 A29 2.07983 0.00010 0.00000 0.00716 0.00690 2.08673 A30 1.91072 0.00009 0.00000 -0.00078 -0.00100 1.90972 A31 2.04530 -0.00009 0.00000 -0.00291 -0.00280 2.04250 A32 2.32689 0.00000 0.00000 0.00370 0.00381 2.33070 A33 1.88146 0.00034 0.00000 0.00016 -0.00003 1.88143 A34 1.89911 -0.00026 0.00000 0.00003 0.00039 1.89950 A35 2.00289 -0.00023 0.00000 0.00527 0.00507 2.00796 A36 2.38063 0.00050 0.00000 -0.00506 -0.00525 2.37537 A37 1.64462 0.00199 0.00000 0.03742 0.03818 1.68280 A38 1.76340 -0.00035 0.00000 0.03860 0.03760 1.80100 A39 1.42519 -0.00023 0.00000 -0.01511 -0.01515 1.41005 A40 1.89891 0.00022 0.00000 -0.00394 -0.00484 1.89407 A41 2.15452 -0.00019 0.00000 -0.00992 -0.01025 2.14427 A42 2.22435 -0.00018 0.00000 0.00746 0.00684 2.23120 A43 1.82403 0.00083 0.00000 -0.01621 -0.01652 1.80751 A44 1.93448 0.00015 0.00000 -0.01340 -0.01394 1.92054 A45 1.68762 -0.00051 0.00000 -0.01766 -0.01674 1.67088 A46 1.83118 -0.00035 0.00000 0.00688 0.00737 1.83855 A47 2.02827 -0.00006 0.00000 0.00856 0.00776 2.03602 A48 2.13173 0.00013 0.00000 0.02094 0.02012 2.15186 A49 3.87821 -0.00005 0.00000 -0.00710 -0.00730 3.87091 A50 2.13441 -0.00005 0.00000 -0.00653 -0.00647 2.12794 D1 -0.77845 -0.00003 0.00000 0.01928 0.01947 -0.75897 D2 3.06862 -0.00017 0.00000 -0.03430 -0.03459 3.03403 D3 1.15347 -0.00027 0.00000 -0.01778 -0.01804 1.13543 D4 1.32793 -0.00015 0.00000 0.02150 0.02182 1.34976 D5 -1.10818 -0.00029 0.00000 -0.03207 -0.03224 -1.14042 D6 -3.02333 -0.00040 0.00000 -0.01556 -0.01569 -3.03902 D7 -2.93329 -0.00015 0.00000 0.02175 0.02205 -2.91123 D8 0.91378 -0.00030 0.00000 -0.03182 -0.03201 0.88177 D9 -1.00137 -0.00040 0.00000 -0.01531 -0.01546 -1.01683 D10 0.40651 -0.00077 0.00000 -0.06467 -0.06452 0.34199 D11 -1.72399 -0.00103 0.00000 -0.07494 -0.07477 -1.79876 D12 -1.67442 -0.00052 0.00000 -0.06496 -0.06495 -1.73937 D13 2.47827 -0.00078 0.00000 -0.07523 -0.07521 2.40306 D14 2.57322 -0.00069 0.00000 -0.06642 -0.06638 2.50684 D15 0.44272 -0.00096 0.00000 -0.07669 -0.07664 0.36608 D16 0.63804 0.00056 0.00000 0.00677 0.00654 0.64457 D17 -2.68837 0.00056 0.00000 0.00503 0.00479 -2.68358 D18 3.04254 0.00059 0.00000 0.06304 0.06304 3.10558 D19 -0.28387 0.00059 0.00000 0.06131 0.06129 -0.22257 D20 -1.37413 0.00073 0.00000 0.04460 0.04460 -1.32953 D21 1.58265 0.00073 0.00000 0.04286 0.04285 1.62550 D22 0.71975 0.00030 0.00000 0.04997 0.04957 0.76932 D23 -1.24413 0.00021 0.00000 0.05630 0.05536 -1.18877 D24 2.80234 0.00028 0.00000 0.04819 0.04763 2.84996 D25 2.84303 0.00025 0.00000 0.04585 0.04563 2.88866 D26 0.87915 0.00016 0.00000 0.05218 0.05142 0.93057 D27 -1.35757 0.00023 0.00000 0.04407 0.04369 -1.31388 D28 -1.34243 0.00042 0.00000 0.04891 0.04887 -1.29356 D29 2.97687 0.00032 0.00000 0.05524 0.05466 3.03153 D30 0.74015 0.00040 0.00000 0.04713 0.04693 0.78708 D31 0.09379 0.00153 0.00000 0.08573 0.08592 0.17971 D32 -2.04062 0.00158 0.00000 0.09226 0.09239 -1.94823 D33 2.23536 0.00168 0.00000 0.09218 0.09228 2.32764 D34 3.12804 0.00036 0.00000 0.04501 0.04505 -3.11010 D35 0.99363 0.00041 0.00000 0.05154 0.05152 1.04514 D36 -1.01357 0.00051 0.00000 0.05146 0.05140 -0.96217 D37 -1.21263 -0.00062 0.00000 -0.00113 -0.00103 -1.21367 D38 2.93614 -0.00057 0.00000 0.00540 0.00544 2.94158 D39 0.92894 -0.00046 0.00000 0.00532 0.00532 0.93426 D40 -0.26781 -0.00145 0.00000 -0.06294 -0.06292 -0.33074 D41 2.96061 -0.00110 0.00000 -0.04671 -0.04682 2.91379 D42 2.98640 -0.00024 0.00000 -0.02050 -0.02036 2.96605 D43 -0.06836 0.00010 0.00000 -0.00427 -0.00426 -0.07261 D44 1.12375 0.00042 0.00000 0.01370 0.01371 1.13746 D45 -1.93101 0.00077 0.00000 0.02993 0.02981 -1.90120 D46 -0.96196 -0.00014 0.00000 0.02485 0.02491 -0.93705 D47 0.95964 0.00050 0.00000 0.03537 0.03670 0.99633 D48 -3.11238 0.00031 0.00000 0.03950 0.04017 -3.07220 D49 -3.14032 0.00003 0.00000 0.03993 0.03857 -3.10175 D50 -1.21872 0.00068 0.00000 0.05045 0.05036 -1.16836 D51 0.99245 0.00048 0.00000 0.05459 0.05384 1.04629 D52 1.07101 -0.00007 0.00000 0.02787 0.02742 1.09843 D53 2.99261 0.00057 0.00000 0.03839 0.03921 3.03182 D54 -1.07941 0.00037 0.00000 0.04253 0.04269 -1.03672 D55 -0.11180 0.00039 0.00000 0.01609 0.01590 -0.09589 D56 2.94413 0.00006 0.00000 -0.00019 -0.00030 2.94383 D57 -3.06986 0.00037 0.00000 0.01795 0.01778 -3.05207 D58 -0.01393 0.00003 0.00000 0.00167 0.00158 -0.01235 D59 -0.04918 0.00018 0.00000 0.00877 0.00888 -0.04030 D60 3.07059 -0.00003 0.00000 0.00945 0.00955 3.08014 D61 -1.95991 -0.00087 0.00000 -0.00452 -0.00415 -1.96407 D62 0.07676 -0.00050 0.00000 -0.02353 -0.02365 0.05310 D63 2.48780 -0.00073 0.00000 0.02237 0.02218 2.50997 D64 1.20836 -0.00062 0.00000 -0.00522 -0.00484 1.20351 D65 -3.03816 -0.00025 0.00000 -0.02423 -0.02434 -3.06250 D66 -0.62712 -0.00048 0.00000 0.02167 0.02149 -0.60563 D67 0.00330 0.00018 0.00000 0.00954 0.00934 0.01264 D68 3.11505 0.00058 0.00000 0.01593 0.01564 3.13069 D69 1.84753 -0.00011 0.00000 0.02900 0.02855 1.87608 D70 0.04678 -0.00049 0.00000 -0.02533 -0.02513 0.02165 D71 -2.99070 0.00092 0.00000 0.03555 0.03500 -2.95570 D72 -1.25477 -0.00062 0.00000 0.02027 0.02001 -1.23476 D73 -3.05551 -0.00100 0.00000 -0.03406 -0.03367 -3.08919 D74 0.19019 0.00041 0.00000 0.02682 0.02646 0.21665 D75 0.16937 -0.00064 0.00000 -0.04623 -0.04720 0.12217 D76 -1.78996 -0.00149 0.00000 -0.02509 -0.02577 -1.81573 D77 2.13690 -0.00112 0.00000 -0.06737 -0.06842 2.06848 D78 1.88646 0.00143 0.00000 0.00779 0.00744 1.89390 D79 -0.07287 0.00059 0.00000 0.02893 0.02887 -0.04400 D80 -2.42920 0.00096 0.00000 -0.01336 -0.01378 -2.44297 D81 -1.36458 -0.00005 0.00000 -0.05758 -0.05792 -1.42250 D82 2.95928 -0.00090 0.00000 -0.03644 -0.03649 2.92278 D83 0.60295 -0.00053 0.00000 -0.07873 -0.07914 0.52381 Item Value Threshold Converged? Maximum Force 0.003463 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.182619 0.001800 NO RMS Displacement 0.043130 0.001200 NO Predicted change in Energy=-3.104245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461147 0.714578 1.312522 2 6 0 1.646543 1.380001 -0.020795 3 6 0 2.097068 -1.329762 0.004315 4 6 0 1.468114 -0.803159 1.237610 5 1 0 2.305178 1.063249 1.970247 6 1 0 0.508476 1.058440 1.797711 7 1 0 2.021550 -1.222352 2.124093 8 1 0 0.416198 -1.196736 1.314394 9 6 0 2.633126 0.846674 -0.870611 10 6 0 2.805092 -0.549211 -0.882936 11 1 0 2.092253 -2.428177 -0.099007 12 1 0 1.533755 2.482256 0.015839 13 1 0 3.126378 1.473433 -1.626616 14 1 0 3.428515 -1.012731 -1.662845 15 6 0 -1.026901 1.117701 -0.094745 16 8 0 -1.601140 -0.124039 0.190835 17 6 0 -0.918709 -1.105926 -0.579019 18 6 0 0.131844 -0.448090 -1.360659 19 6 0 0.120792 0.930451 -1.056138 20 1 0 0.680490 -0.951156 -2.150897 21 1 0 0.265327 1.718536 -1.813217 22 8 0 -1.532769 2.096727 0.430377 23 8 0 -1.310737 -2.252154 -0.420160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501630 0.000000 3 C 2.509009 2.747074 0.000000 4 C 1.519601 2.526184 1.481186 0.000000 5 H 1.125416 2.120938 3.103982 2.172766 0.000000 6 H 1.123046 2.169230 3.382810 2.167988 1.804974 7 H 2.173568 3.393142 2.123841 1.125995 2.308265 8 H 2.178312 3.152150 2.135258 1.125756 3.017601 9 C 2.481341 1.407114 2.406185 2.919554 2.867914 10 C 2.867645 2.409851 1.377596 2.519666 3.315207 11 H 3.502517 3.834970 1.103275 2.194716 4.064137 12 H 2.193477 1.108616 3.853432 3.505850 2.535426 13 H 3.462280 2.185704 3.402546 4.017026 3.712148 14 H 3.963198 3.405424 2.157007 3.507097 4.332544 15 C 2.886744 2.687298 3.969769 3.419060 3.920447 16 O 3.367353 3.585299 3.894265 3.313196 4.453682 17 C 3.543428 3.615517 3.079820 3.014753 4.647313 18 C 3.203864 2.726072 2.550021 2.943246 4.254699 19 C 2.730148 1.897880 3.184147 3.175211 3.734727 20 H 3.921653 3.302254 2.606716 3.481987 4.866340 21 H 3.494018 2.288043 3.993848 4.136809 4.347987 22 O 3.413510 3.290179 5.009798 4.250443 4.262524 23 O 4.414411 4.700802 3.555857 3.545391 5.457177 6 7 8 9 10 6 H 0.000000 7 H 2.756435 0.000000 8 H 2.308231 1.798172 0.000000 9 C 3.417444 3.690954 3.723512 0.000000 10 C 3.878770 3.179509 3.309737 1.406492 0.000000 11 H 4.273452 2.530057 2.514619 3.407722 2.157127 12 H 2.500703 4.290315 4.058344 2.160911 3.407915 13 H 4.330317 4.749286 4.808785 1.098939 2.178847 14 H 4.979139 4.045292 4.239323 2.172018 1.100802 15 C 2.437679 4.437583 3.069988 3.751163 4.252529 16 O 2.903582 4.250607 2.546118 4.471908 4.555067 17 C 3.517127 3.995684 2.318455 4.063644 3.777431 18 C 3.519486 4.039055 2.792353 2.858842 2.717480 19 C 2.882904 4.285011 3.198689 2.520568 3.069994 20 H 4.433911 4.488599 3.484020 2.946882 2.506634 21 H 3.678810 5.218769 4.278261 2.693533 3.529660 22 O 2.667269 5.149577 3.927704 4.539811 5.248125 23 O 4.380470 4.317158 2.665500 5.035841 4.478194 11 12 13 14 15 11 H 0.000000 12 H 4.943426 0.000000 13 H 4.315735 2.500366 0.000000 14 H 2.496933 4.315440 2.504718 0.000000 15 C 4.722541 2.903653 4.441047 5.181545 0.000000 16 O 4.362822 4.080560 5.310789 5.433537 1.397579 17 C 3.323349 4.386740 4.910528 4.481263 2.278321 18 C 3.058712 3.528035 3.567944 3.358300 2.323129 19 C 4.010380 2.356629 3.107060 3.883952 1.508820 20 H 2.895672 4.148629 3.483658 2.791706 3.379810 21 H 4.844730 2.353215 2.877587 4.181888 2.232488 22 O 5.822010 3.118341 5.131020 6.218090 1.220716 23 O 3.422640 5.540385 5.918067 5.053804 3.397407 16 17 18 19 20 16 O 0.000000 17 C 1.422143 0.000000 18 C 2.348484 1.465391 0.000000 19 C 2.373171 2.335602 1.411818 0.000000 20 H 3.372487 2.247708 1.085617 2.247711 0.000000 21 H 3.300759 3.301935 2.217407 1.102332 2.722801 22 O 2.234695 3.413640 3.529141 2.510815 4.566299 23 O 2.233051 1.221785 2.494037 3.547212 2.941603 21 22 23 21 H 0.000000 22 O 2.899981 0.000000 23 O 4.493436 4.436832 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 -0.930667 -0.923374 1.352660 2 6 0 -1.133896 -1.392239 -0.059344 3 6 0 -1.677763 1.264664 0.378253 4 6 0 -0.992936 0.587435 1.503546 5 1 0 -1.741247 -1.397703 1.972767 6 1 0 0.047990 -1.297326 1.757163 7 1 0 -1.532967 0.849754 2.456132 8 1 0 0.046470 1.006270 1.610966 9 6 0 -2.164329 -0.778738 -0.795412 10 6 0 -2.385224 0.595982 -0.596496 11 1 0 -1.714501 2.365671 0.438651 12 1 0 -0.981613 -2.482637 -0.189236 13 1 0 -2.658560 -1.306320 -1.623096 14 1 0 -3.048291 1.144410 -1.283033 15 6 0 1.525189 -1.017584 -0.161667 16 8 0 2.064288 0.190159 0.289948 17 6 0 1.324490 1.247132 -0.308379 18 6 0 0.273857 0.670813 -1.151823 19 6 0 0.342453 -0.736023 -1.055196 20 1 0 -0.316216 1.262770 -1.844619 21 1 0 0.202157 -1.409259 -1.916711 22 8 0 2.080942 -2.042648 0.199625 23 8 0 1.680988 2.371983 0.008447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166731 0.8745609 0.6759797 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3625449738 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.007899 -0.004168 0.011216 Ang= 1.64 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) = -0.413166823216E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-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 -0.000708002 -0.000487385 0.000052129 2 6 0.003681645 0.002292030 0.002041147 3 6 -0.006459082 0.003122097 -0.007589341 4 6 0.003193450 0.001113593 0.000254200 5 1 -0.000219639 -0.000441149 0.000471137 6 1 0.000003271 0.000691357 -0.000411899 7 1 0.000385384 0.000570023 0.000002872 8 1 0.000326420 -0.000786351 0.001933218 9 6 0.000202955 -0.004907400 -0.000623202 10 6 0.002337119 0.003121306 0.004125401 11 1 -0.000919664 0.000463098 -0.001191502 12 1 -0.001046694 0.000410196 0.000069152 13 1 0.000351085 0.000102881 0.000468158 14 1 0.000064796 0.000032261 0.000212984 15 6 -0.001195102 0.001274138 -0.001087194 16 8 -0.000586729 -0.000819095 -0.000629109 17 6 -0.000294995 0.000258551 -0.000004111 18 6 0.004948396 -0.006449879 0.005105830 19 6 -0.002547463 0.001250381 -0.000901247 20 1 -0.001897868 0.000059825 -0.001920135 21 1 0.000795842 -0.000514983 -0.000562347 22 8 0.000380074 -0.000065313 0.000693708 23 8 -0.000795197 -0.000290182 -0.000509851 ------------------------------------------------------------------- Cartesian Forces: Max 0.007589341 RMS 0.002180794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003704940 RMS 0.000835901 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 --- -0.01626 -0.00178 0.00866 0.01066 0.01231 Eigenvalues --- 0.01403 0.01628 0.01868 0.02482 0.02688 Eigenvalues --- 0.02777 0.03018 0.03243 0.03575 0.03975 Eigenvalues --- 0.04153 0.04234 0.04413 0.04786 0.04836 Eigenvalues --- 0.05310 0.05624 0.06378 0.07111 0.08079 Eigenvalues --- 0.08525 0.08837 0.09462 0.09853 0.10264 Eigenvalues --- 0.10613 0.12807 0.13867 0.14173 0.15440 Eigenvalues --- 0.16524 0.17857 0.19151 0.21275 0.27933 Eigenvalues --- 0.29076 0.30687 0.32033 0.32883 0.35427 Eigenvalues --- 0.37059 0.37473 0.37797 0.38564 0.39504 Eigenvalues --- 0.40010 0.40291 0.40805 0.41984 0.42322 Eigenvalues --- 0.43752 0.46246 0.48990 0.55144 0.62404 Eigenvalues --- 0.76676 1.34773 1.36046 Eigenvectors required to have negative eigenvalues: R11 R7 D80 D66 D83 1 -0.47286 -0.41425 0.24808 -0.24484 0.22875 D63 D77 D78 D4 D1 1 -0.22594 0.14448 0.14389 -0.14385 -0.13974 RFO step: Lambda0=1.378886742D-04 Lambda=-7.76788354D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.03832195 RMS(Int)= 0.00340552 Iteration 2 RMS(Cart)= 0.00538670 RMS(Int)= 0.00044246 Iteration 3 RMS(Cart)= 0.00000623 RMS(Int)= 0.00044244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83767 -0.00043 0.00000 -0.00806 -0.00787 2.82980 R2 2.87163 -0.00066 0.00000 -0.00169 -0.00191 2.86971 R3 2.12673 -0.00003 0.00000 0.00035 0.00035 2.12708 R4 2.12225 0.00003 0.00000 0.00062 0.00062 2.12287 R5 2.65906 0.00067 0.00000 -0.01039 -0.01020 2.64886 R6 2.09498 0.00052 0.00000 -0.00501 -0.00501 2.08997 R7 3.58647 0.00335 0.00000 0.11961 0.11965 3.70612 R8 2.79904 0.00090 0.00000 0.00397 0.00360 2.80263 R9 2.60328 -0.00171 0.00000 0.00383 0.00442 2.60770 R10 2.08489 -0.00035 0.00000 -0.00049 -0.00049 2.08439 R11 4.81884 -0.00308 0.00000 -0.24371 -0.24410 4.57474 R12 2.12782 -0.00002 0.00000 0.00032 0.00032 2.12814 R13 2.12737 0.00010 0.00000 -0.00043 -0.00043 2.12694 R14 2.65788 -0.00370 0.00000 -0.00557 -0.00475 2.65313 R15 2.07669 -0.00011 0.00000 -0.00021 -0.00021 2.07648 R16 2.08021 -0.00013 0.00000 -0.00073 -0.00073 2.07948 R17 2.64104 0.00114 0.00000 0.00571 0.00546 2.64650 R18 2.85126 0.00053 0.00000 -0.01061 -0.01068 2.84058 R19 2.30682 0.00009 0.00000 -0.00041 -0.00041 2.30641 R20 2.68746 0.00011 0.00000 -0.00639 -0.00647 2.68099 R21 2.76919 0.00029 0.00000 0.01235 0.01254 2.78173 R22 2.30884 0.00046 0.00000 -0.00104 -0.00104 2.30780 R23 2.66795 0.00261 0.00000 -0.00060 -0.00093 2.66702 R24 2.05152 0.00041 0.00000 0.00153 0.00153 2.05305 R25 2.08311 0.00012 0.00000 -0.00592 -0.00592 2.07719 A1 1.98041 -0.00069 0.00000 -0.00016 -0.00006 1.98035 A2 1.86402 0.00013 0.00000 0.00026 0.00024 1.86425 A3 1.93120 0.00017 0.00000 -0.00191 -0.00195 1.92925 A4 1.91220 0.00009 0.00000 -0.00007 -0.00009 1.91211 A5 1.90816 0.00047 0.00000 0.00231 0.00226 1.91042 A6 1.86382 -0.00015 0.00000 -0.00050 -0.00049 1.86333 A7 2.04301 -0.00039 0.00000 0.01314 0.01199 2.05500 A8 1.98088 -0.00018 0.00000 0.01330 0.01243 1.99331 A9 1.85476 0.00028 0.00000 -0.02782 -0.02734 1.82742 A10 2.05798 0.00054 0.00000 0.01454 0.01428 2.07226 A11 1.71572 -0.00044 0.00000 -0.02455 -0.02460 1.69112 A12 1.74340 0.00025 0.00000 -0.01024 -0.01007 1.73333 A13 2.15684 -0.00057 0.00000 -0.00933 -0.01186 2.14497 A14 2.01538 0.00029 0.00000 0.00441 0.00486 2.02025 A15 1.56632 0.00137 0.00000 0.03670 0.03741 1.60373 A16 2.10138 0.00007 0.00000 -0.00142 -0.00043 2.10095 A17 1.42572 0.00147 0.00000 0.05677 0.05727 1.48299 A18 1.86579 -0.00174 0.00000 -0.05793 -0.05819 1.80760 A19 1.98023 0.00014 0.00000 0.00147 0.00106 1.98129 A20 1.91935 0.00001 0.00000 -0.00086 -0.00078 1.91856 A21 1.89069 -0.00004 0.00000 -0.00443 -0.00424 1.88644 A22 1.90633 0.00008 0.00000 0.00406 0.00418 1.91051 A23 1.84982 -0.00010 0.00000 -0.00396 -0.00404 1.84578 A24 2.05690 0.00049 0.00000 -0.00322 -0.00326 2.05364 A25 2.11065 -0.00018 0.00000 0.00198 0.00199 2.11264 A26 2.10032 -0.00030 0.00000 0.00112 0.00117 2.10150 A27 2.08731 0.00039 0.00000 -0.00528 -0.00502 2.08229 A28 2.10458 -0.00026 0.00000 -0.00121 -0.00142 2.10316 A29 2.08673 -0.00016 0.00000 0.00462 0.00440 2.09113 A30 1.90972 -0.00029 0.00000 -0.00133 -0.00147 1.90825 A31 2.04250 0.00001 0.00000 -0.00419 -0.00411 2.03839 A32 2.33070 0.00028 0.00000 0.00556 0.00562 2.33632 A33 1.88143 0.00070 0.00000 0.00130 0.00109 1.88252 A34 1.89950 -0.00013 0.00000 0.00023 0.00049 1.89999 A35 2.00796 -0.00008 0.00000 0.00461 0.00447 2.01243 A36 2.37537 0.00022 0.00000 -0.00463 -0.00478 2.37060 A37 1.68280 0.00181 0.00000 0.03028 0.03103 1.71383 A38 1.80100 -0.00080 0.00000 0.03324 0.03219 1.83319 A39 1.41005 0.00031 0.00000 0.00451 0.00469 1.41474 A40 1.89407 0.00003 0.00000 -0.00642 -0.00706 1.88701 A41 2.14427 -0.00003 0.00000 -0.00703 -0.00782 2.13645 A42 2.23120 -0.00022 0.00000 0.00161 0.00051 2.23171 A43 1.80751 0.00085 0.00000 -0.01928 -0.01941 1.78811 A44 1.92054 0.00000 0.00000 -0.01466 -0.01523 1.90532 A45 1.67088 -0.00033 0.00000 -0.02053 -0.01967 1.65121 A46 1.83855 -0.00030 0.00000 0.00757 0.00787 1.84642 A47 2.03602 0.00017 0.00000 0.01801 0.01717 2.05319 A48 2.15186 -0.00015 0.00000 0.01470 0.01366 2.16552 A49 3.87091 0.00010 0.00000 -0.00296 -0.00318 3.86773 A50 2.12794 -0.00006 0.00000 0.00198 0.00201 2.12995 D1 -0.75897 0.00008 0.00000 0.02640 0.02656 -0.73241 D2 3.03403 -0.00009 0.00000 -0.03656 -0.03673 2.99730 D3 1.13543 -0.00046 0.00000 -0.01500 -0.01509 1.12034 D4 1.34976 -0.00015 0.00000 0.02638 0.02658 1.37634 D5 -1.14042 -0.00032 0.00000 -0.03658 -0.03671 -1.17713 D6 -3.03902 -0.00069 0.00000 -0.01501 -0.01507 -3.05409 D7 -2.91123 -0.00016 0.00000 0.02494 0.02513 -2.88611 D8 0.88177 -0.00033 0.00000 -0.03801 -0.03817 0.84360 D9 -1.01683 -0.00070 0.00000 -0.01645 -0.01652 -1.03335 D10 0.34199 -0.00086 0.00000 -0.07083 -0.07085 0.27115 D11 -1.79876 -0.00106 0.00000 -0.07652 -0.07646 -1.87522 D12 -1.73937 -0.00063 0.00000 -0.07100 -0.07105 -1.81042 D13 2.40306 -0.00083 0.00000 -0.07669 -0.07666 2.32640 D14 2.50684 -0.00077 0.00000 -0.07168 -0.07171 2.43513 D15 0.36608 -0.00098 0.00000 -0.07737 -0.07733 0.28876 D16 0.64457 0.00063 0.00000 -0.00047 -0.00065 0.64392 D17 -2.68358 0.00062 0.00000 -0.00103 -0.00113 -2.68471 D18 3.10558 0.00052 0.00000 0.06483 0.06482 -3.11278 D19 -0.22257 0.00051 0.00000 0.06427 0.06434 -0.15823 D20 -1.32953 0.00071 0.00000 0.04270 0.04246 -1.28707 D21 1.62550 0.00071 0.00000 0.04214 0.04198 1.66748 D22 0.76932 0.00011 0.00000 0.03966 0.03938 0.80870 D23 -1.18877 0.00003 0.00000 0.04653 0.04573 -1.14304 D24 2.84996 0.00039 0.00000 0.04708 0.04669 2.89666 D25 2.88866 -0.00040 0.00000 0.03379 0.03359 2.92226 D26 0.93057 -0.00048 0.00000 0.04065 0.03994 0.97051 D27 -1.31388 -0.00012 0.00000 0.04120 0.04090 -1.27298 D28 -1.29356 0.00011 0.00000 0.03923 0.03920 -1.25437 D29 3.03153 0.00003 0.00000 0.04609 0.04554 3.07707 D30 0.78708 0.00039 0.00000 0.04664 0.04651 0.83359 D31 0.17971 0.00185 0.00000 0.09453 0.09448 0.27419 D32 -1.94823 0.00191 0.00000 0.09255 0.09247 -1.85576 D33 2.32764 0.00201 0.00000 0.09748 0.09734 2.42498 D34 -3.11010 0.00029 0.00000 0.04582 0.04582 -3.06427 D35 1.04514 0.00035 0.00000 0.04384 0.04381 1.08896 D36 -0.96217 0.00045 0.00000 0.04876 0.04869 -0.91348 D37 -1.21367 -0.00092 0.00000 0.00010 0.00034 -1.21333 D38 2.94158 -0.00086 0.00000 -0.00188 -0.00167 2.93990 D39 0.93426 -0.00076 0.00000 0.00304 0.00320 0.93746 D40 -0.33074 -0.00184 0.00000 -0.07322 -0.07292 -0.40365 D41 2.91379 -0.00146 0.00000 -0.05258 -0.05240 2.86138 D42 2.96605 -0.00022 0.00000 -0.02263 -0.02246 2.94359 D43 -0.07261 0.00016 0.00000 -0.00199 -0.00194 -0.07456 D44 1.13746 0.00095 0.00000 0.01228 0.01210 1.14957 D45 -1.90120 0.00134 0.00000 0.03292 0.03261 -1.86858 D46 -0.93705 -0.00045 0.00000 0.01791 0.01834 -0.91872 D47 0.99633 -0.00005 0.00000 0.02702 0.02830 1.02463 D48 -3.07220 -0.00020 0.00000 0.02855 0.02939 -3.04282 D49 -3.10175 0.00053 0.00000 0.03987 0.03866 -3.06309 D50 -1.16836 0.00093 0.00000 0.04898 0.04862 -1.11974 D51 1.04629 0.00078 0.00000 0.05051 0.04971 1.09600 D52 1.09843 0.00007 0.00000 0.02642 0.02617 1.12460 D53 3.03182 0.00047 0.00000 0.03553 0.03613 3.06795 D54 -1.03672 0.00031 0.00000 0.03706 0.03722 -0.99949 D55 -0.09589 0.00058 0.00000 0.02551 0.02546 -0.07044 D56 2.94383 0.00020 0.00000 0.00474 0.00475 2.94858 D57 -3.05207 0.00058 0.00000 0.02596 0.02584 -3.02624 D58 -0.01235 0.00019 0.00000 0.00520 0.00513 -0.00722 D59 -0.04030 0.00013 0.00000 0.00760 0.00776 -0.03254 D60 3.08014 0.00007 0.00000 0.00928 0.00947 3.08962 D61 -1.96407 -0.00052 0.00000 -0.00105 -0.00067 -1.96474 D62 0.05310 -0.00029 0.00000 -0.02241 -0.02255 0.03055 D63 2.50997 -0.00068 0.00000 0.02757 0.02765 2.53763 D64 1.20351 -0.00044 0.00000 -0.00293 -0.00260 1.20091 D65 -3.06250 -0.00021 0.00000 -0.02428 -0.02448 -3.08698 D66 -0.60563 -0.00060 0.00000 0.02569 0.02572 -0.57991 D67 0.01264 0.00003 0.00000 0.00989 0.00969 0.02233 D68 3.13069 0.00045 0.00000 0.01710 0.01684 -3.13566 D69 1.87608 -0.00037 0.00000 0.02113 0.02056 1.89663 D70 0.02165 -0.00021 0.00000 -0.02482 -0.02456 -0.00291 D71 -2.95570 0.00115 0.00000 0.04554 0.04522 -2.91047 D72 -1.23476 -0.00091 0.00000 0.01150 0.01107 -1.22369 D73 -3.08919 -0.00075 0.00000 -0.03445 -0.03405 -3.12324 D74 0.21665 0.00061 0.00000 0.03591 0.03574 0.25239 D75 0.12217 -0.00057 0.00000 -0.04114 -0.04184 0.08033 D76 -1.81573 -0.00141 0.00000 -0.01636 -0.01689 -1.83262 D77 2.06848 -0.00113 0.00000 -0.07198 -0.07280 1.99569 D78 1.89390 0.00111 0.00000 0.00310 0.00286 1.89676 D79 -0.04400 0.00028 0.00000 0.02788 0.02782 -0.01619 D80 -2.44297 0.00055 0.00000 -0.02774 -0.02809 -2.47107 D81 -1.42250 -0.00031 0.00000 -0.07290 -0.07295 -1.49545 D82 2.92278 -0.00114 0.00000 -0.04812 -0.04800 2.87479 D83 0.52381 -0.00087 0.00000 -0.10374 -0.10391 0.41991 Item Value Threshold Converged? Maximum Force 0.003705 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.177161 0.001800 NO RMS Displacement 0.040270 0.001200 NO Predicted change in Energy=-3.585536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458559 0.713421 1.322572 2 6 0 1.676239 1.399460 0.009418 3 6 0 2.044308 -1.306880 -0.048003 4 6 0 1.469149 -0.801815 1.222294 5 1 0 2.285320 1.051471 2.007528 6 1 0 0.493617 1.050909 1.788360 7 1 0 2.065623 -1.235995 2.073150 8 1 0 0.424379 -1.201741 1.346128 9 6 0 2.654937 0.875295 -0.846278 10 6 0 2.799460 -0.520413 -0.893840 11 1 0 2.000870 -2.399491 -0.192757 12 1 0 1.528447 2.495074 0.040142 13 1 0 3.164217 1.512568 -1.582442 14 1 0 3.421047 -0.979692 -1.677167 15 6 0 -1.022068 1.120997 -0.126972 16 8 0 -1.602055 -0.112271 0.195481 17 6 0 -0.917531 -1.118834 -0.533234 18 6 0 0.154660 -0.489696 -1.321561 19 6 0 0.121706 0.899877 -1.076919 20 1 0 0.678746 -1.014877 -2.115186 21 1 0 0.301487 1.664940 -1.845424 22 8 0 -1.527584 2.113776 0.371494 23 8 0 -1.321946 -2.257529 -0.356487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497467 0.000000 3 C 2.510617 2.731858 0.000000 4 C 1.518588 2.521818 1.483090 0.000000 5 H 1.125600 2.117668 3.137693 2.171957 0.000000 6 H 1.123375 2.164421 3.366904 2.169027 1.805058 7 H 2.175343 3.369901 2.122444 1.126166 2.298929 8 H 2.176679 3.181225 2.139819 1.125531 2.996250 9 C 2.482223 1.401718 2.402499 2.915096 2.883030 10 C 2.869293 2.400711 1.379937 2.515341 3.339625 11 H 3.504361 3.818152 1.103013 2.199469 4.102597 12 H 2.196314 1.105964 3.837804 3.502924 2.554887 13 H 3.462226 2.181946 3.399704 4.012003 3.724642 14 H 3.964395 3.398424 2.157924 3.499775 4.358036 15 C 2.901863 2.716064 3.911967 3.424016 3.936970 16 O 3.364441 3.614853 3.844781 3.310908 4.444040 17 C 3.528028 3.655669 3.007209 2.979702 4.628601 18 C 3.184193 2.766878 2.420849 2.880365 4.242374 19 C 2.753089 1.961194 3.102393 3.161920 3.770678 20 H 3.925979 3.367188 2.494649 3.436410 4.883405 21 H 3.504340 2.323975 3.885854 4.105996 4.376890 22 O 3.432578 3.302397 4.963394 4.266724 4.282911 23 O 4.401931 4.743054 3.511490 3.521628 5.436029 6 7 8 9 10 6 H 0.000000 7 H 2.789666 0.000000 8 H 2.296692 1.795387 0.000000 9 C 3.412252 3.650739 3.754479 0.000000 10 C 3.870421 3.139045 3.335067 1.403977 0.000000 11 H 4.254632 2.547989 2.507607 3.402810 2.158749 12 H 2.492539 4.282821 4.073206 2.162962 3.403081 13 H 4.325222 4.703707 4.842593 1.098827 2.177207 14 H 4.970218 3.995966 4.262586 2.172160 1.100413 15 C 2.443503 4.464279 3.107627 3.754749 4.229231 16 O 2.877862 4.270862 2.572425 4.492498 4.552641 17 C 3.476912 3.963102 2.310757 4.103301 3.782085 18 C 3.487114 3.966460 2.774225 2.887989 2.679339 19 C 2.893260 4.273605 3.221733 2.543828 3.036628 20 H 4.420341 4.417520 3.475675 3.014666 2.496720 21 H 3.690303 5.184864 4.291732 2.675922 3.452701 22 O 2.687461 5.198820 3.968970 4.528828 5.221430 23 O 4.340783 4.292120 2.657675 5.086264 4.504699 11 12 13 14 15 11 H 0.000000 12 H 4.922823 0.000000 13 H 4.311473 2.504764 0.000000 14 H 2.497239 4.313361 2.507248 0.000000 15 C 4.640724 2.901920 4.449348 5.153375 0.000000 16 O 4.285228 4.077060 5.340268 5.430542 1.400469 17 C 3.205164 4.401352 4.968479 4.489009 2.278776 18 C 2.886175 3.556737 3.624162 3.322022 2.325095 19 C 3.898567 2.402374 3.144490 3.844311 1.503168 20 H 2.713098 4.205614 3.584600 2.777285 3.377533 21 H 4.705189 2.397898 2.878819 4.093170 2.236235 22 O 5.756557 3.097500 5.117842 6.185103 1.220501 23 O 3.329875 5.556014 5.986840 5.086555 3.399565 16 17 18 19 20 16 O 0.000000 17 C 1.418720 0.000000 18 C 2.351578 1.472029 0.000000 19 C 2.369557 2.334695 1.411329 0.000000 20 H 3.369857 2.249774 1.086426 2.248238 0.000000 21 H 3.308662 3.310173 2.222261 1.099201 2.719653 22 O 2.234236 3.411812 3.531919 2.508308 4.565079 23 O 2.232770 1.221236 2.497392 3.545753 2.939384 21 22 23 21 H 0.000000 22 O 2.908897 0.000000 23 O 4.498692 4.436277 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 -0.945376 -0.870262 1.382038 2 6 0 -1.201686 -1.380510 -0.002289 3 6 0 -1.586895 1.306244 0.307576 4 6 0 -0.967882 0.644873 1.481869 5 1 0 -1.747495 -1.303314 2.042376 6 1 0 0.036108 -1.256256 1.768910 7 1 0 -1.538864 0.957916 2.400691 8 1 0 0.078056 1.035488 1.624182 9 6 0 -2.210656 -0.758521 -0.750569 10 6 0 -2.364626 0.629887 -0.609977 11 1 0 -1.554432 2.408778 0.306173 12 1 0 -1.046712 -2.469187 -0.120283 13 1 0 -2.739936 -1.298899 -1.547610 14 1 0 -3.013955 1.181620 -1.306304 15 6 0 1.489127 -1.059801 -0.185789 16 8 0 2.072225 0.126302 0.277318 17 6 0 1.358639 1.212798 -0.291091 18 6 0 0.265011 0.681727 -1.121037 19 6 0 0.313842 -0.727522 -1.062036 20 1 0 -0.287582 1.301108 -1.821986 21 1 0 0.113560 -1.387076 -1.918259 22 8 0 2.016242 -2.104249 0.161919 23 8 0 1.762066 2.322490 0.020756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207585 0.8790270 0.6756025 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7198291229 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.004164 -0.002767 0.014539 Ang= 1.76 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) = -0.446776240407E-01 A.U. after 15 cycles NFock= 14 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 -0.000676566 0.000233455 0.000781856 2 6 0.003622872 0.003839778 0.003538271 3 6 -0.007765658 0.002210772 -0.005127141 4 6 0.002513640 -0.000989822 0.000852016 5 1 -0.000212872 -0.000388926 0.000531307 6 1 0.000062008 0.000584175 -0.000246469 7 1 0.000607310 0.000928488 0.000016152 8 1 0.000477420 -0.000694740 0.001843070 9 6 0.001246254 -0.005488951 -0.001821541 10 6 0.004283919 0.003783293 0.002170459 11 1 -0.000900932 0.000636480 -0.000668578 12 1 -0.001045229 0.000692368 -0.000072234 13 1 0.000298672 0.000095045 0.000312392 14 1 0.000204072 0.000137731 0.000003355 15 6 -0.001487648 0.001103344 -0.001190335 16 8 -0.000682853 -0.000767116 -0.000498945 17 6 0.000186025 0.000477828 0.000234057 18 6 0.004314848 -0.004983296 0.004397065 19 6 -0.003319926 -0.001150711 -0.002047736 20 1 -0.002631424 0.000183558 -0.002896105 21 1 0.001045421 -0.000146758 -0.000276162 22 8 0.000337940 0.000011726 0.000689811 23 8 -0.000477293 -0.000307722 -0.000524566 ------------------------------------------------------------------- Cartesian Forces: Max 0.007765658 RMS 0.002175725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004726518 RMS 0.000860258 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 --- -0.01673 0.00096 0.00867 0.01064 0.01230 Eigenvalues --- 0.01418 0.01622 0.01870 0.02489 0.02685 Eigenvalues --- 0.02784 0.03021 0.03232 0.03597 0.03968 Eigenvalues --- 0.04154 0.04227 0.04399 0.04768 0.04903 Eigenvalues --- 0.05368 0.05614 0.06387 0.07130 0.08071 Eigenvalues --- 0.08535 0.08818 0.09492 0.09817 0.10264 Eigenvalues --- 0.10564 0.12800 0.13865 0.14196 0.15518 Eigenvalues --- 0.16506 0.17899 0.19201 0.21298 0.27990 Eigenvalues --- 0.29175 0.30743 0.32043 0.32905 0.35433 Eigenvalues --- 0.37075 0.37477 0.37804 0.38575 0.39508 Eigenvalues --- 0.40013 0.40298 0.40805 0.41993 0.42323 Eigenvalues --- 0.43758 0.46313 0.48943 0.55321 0.62550 Eigenvalues --- 0.76778 1.34774 1.36049 Eigenvectors required to have negative eigenvalues: R7 R11 D80 D83 D66 1 -0.43249 -0.41798 0.25016 0.24980 -0.24643 D63 D77 D4 D1 D78 1 -0.22951 0.15448 -0.14752 -0.14325 0.13999 RFO step: Lambda0=4.608691081D-05 Lambda=-6.27158754D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.03387785 RMS(Int)= 0.00503067 Iteration 2 RMS(Cart)= 0.00809031 RMS(Int)= 0.00044855 Iteration 3 RMS(Cart)= 0.00001339 RMS(Int)= 0.00044845 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82980 0.00064 0.00000 -0.00049 -0.00035 2.82945 R2 2.86971 0.00046 0.00000 0.00392 0.00396 2.87368 R3 2.12708 0.00005 0.00000 -0.00042 -0.00042 2.12666 R4 2.12287 0.00002 0.00000 0.00026 0.00026 2.12313 R5 2.64886 0.00242 0.00000 0.00575 0.00581 2.65468 R6 2.08997 0.00082 0.00000 -0.00174 -0.00174 2.08823 R7 3.70612 0.00473 0.00000 0.06526 0.06530 3.77142 R8 2.80263 0.00132 0.00000 0.00370 0.00358 2.80621 R9 2.60770 0.00138 0.00000 0.01423 0.01487 2.62258 R10 2.08439 -0.00051 0.00000 -0.00074 -0.00074 2.08365 R11 4.57474 -0.00158 0.00000 -0.26658 -0.26709 4.30766 R12 2.12814 -0.00002 0.00000 -0.00002 -0.00002 2.12812 R13 2.12694 0.00001 0.00000 -0.00094 -0.00094 2.12600 R14 2.65313 -0.00374 0.00000 -0.01193 -0.01119 2.64194 R15 2.07648 -0.00002 0.00000 -0.00039 -0.00039 2.07609 R16 2.07948 0.00006 0.00000 -0.00054 -0.00054 2.07894 R17 2.64650 0.00097 0.00000 0.00260 0.00236 2.64886 R18 2.84058 0.00082 0.00000 -0.00342 -0.00355 2.83703 R19 2.30641 0.00015 0.00000 0.00006 0.00006 2.30648 R20 2.68099 0.00006 0.00000 -0.00417 -0.00419 2.67680 R21 2.78173 -0.00009 0.00000 0.00641 0.00663 2.78837 R22 2.30780 0.00037 0.00000 0.00007 0.00007 2.30787 R23 2.66702 0.00164 0.00000 0.00647 0.00591 2.67293 R24 2.05305 0.00076 0.00000 0.00219 0.00219 2.05524 R25 2.07719 0.00026 0.00000 -0.00208 -0.00208 2.07511 A1 1.98035 -0.00064 0.00000 -0.00137 -0.00124 1.97911 A2 1.86425 0.00007 0.00000 0.00165 0.00153 1.86579 A3 1.92925 0.00034 0.00000 -0.00262 -0.00257 1.92668 A4 1.91211 0.00024 0.00000 -0.00239 -0.00251 1.90960 A5 1.91042 0.00021 0.00000 0.00296 0.00299 1.91341 A6 1.86333 -0.00019 0.00000 0.00189 0.00191 1.86524 A7 2.05500 -0.00019 0.00000 0.00112 0.00014 2.05514 A8 1.99331 -0.00021 0.00000 0.01069 0.01064 2.00395 A9 1.82742 0.00023 0.00000 -0.02478 -0.02431 1.80311 A10 2.07226 0.00045 0.00000 0.00684 0.00722 2.07948 A11 1.69112 -0.00072 0.00000 -0.01393 -0.01401 1.67711 A12 1.73333 0.00046 0.00000 0.00728 0.00706 1.74039 A13 2.14497 -0.00043 0.00000 -0.01249 -0.01539 2.12958 A14 2.02025 0.00008 0.00000 0.00654 0.00702 2.02726 A15 1.60373 0.00172 0.00000 0.04035 0.04113 1.64486 A16 2.10095 0.00004 0.00000 -0.00404 -0.00316 2.09779 A17 1.48299 0.00134 0.00000 0.06281 0.06344 1.54643 A18 1.80760 -0.00165 0.00000 -0.05829 -0.05862 1.74898 A19 1.98129 -0.00005 0.00000 -0.00417 -0.00440 1.97688 A20 1.91856 -0.00001 0.00000 0.00044 0.00068 1.91925 A21 1.88644 0.00014 0.00000 -0.00503 -0.00492 1.88153 A22 1.91051 0.00014 0.00000 0.00654 0.00651 1.91702 A23 1.84578 0.00000 0.00000 0.00213 0.00214 1.84792 A24 2.05364 0.00042 0.00000 -0.00456 -0.00475 2.04888 A25 2.11264 -0.00011 0.00000 -0.00083 -0.00077 2.11187 A26 2.10150 -0.00032 0.00000 0.00616 0.00631 2.10781 A27 2.08229 0.00008 0.00000 -0.00560 -0.00532 2.07696 A28 2.10316 0.00009 0.00000 -0.00240 -0.00261 2.10055 A29 2.09113 -0.00022 0.00000 0.00571 0.00547 2.09660 A30 1.90825 -0.00027 0.00000 -0.00024 -0.00049 1.90777 A31 2.03839 0.00002 0.00000 -0.00256 -0.00246 2.03593 A32 2.33632 0.00026 0.00000 0.00300 0.00310 2.33942 A33 1.88252 0.00034 0.00000 0.00072 0.00053 1.88305 A34 1.89999 0.00011 0.00000 0.00263 0.00291 1.90290 A35 2.01243 0.00006 0.00000 0.00187 0.00169 2.01412 A36 2.37060 -0.00017 0.00000 -0.00430 -0.00447 2.36613 A37 1.71383 0.00117 0.00000 0.03133 0.03208 1.74591 A38 1.83319 -0.00094 0.00000 0.02098 0.02005 1.85324 A39 1.41474 0.00097 0.00000 0.02200 0.02229 1.43703 A40 1.88701 0.00012 0.00000 -0.00589 -0.00657 1.88044 A41 2.13645 -0.00020 0.00000 -0.01008 -0.01141 2.12504 A42 2.23171 -0.00024 0.00000 -0.00309 -0.00430 2.22741 A43 1.78811 0.00063 0.00000 -0.01008 -0.01027 1.77784 A44 1.90532 0.00040 0.00000 -0.00267 -0.00310 1.90222 A45 1.65121 -0.00053 0.00000 -0.00504 -0.00453 1.64668 A46 1.84642 -0.00029 0.00000 0.00325 0.00376 1.85018 A47 2.05319 0.00017 0.00000 0.00272 0.00246 2.05565 A48 2.16552 -0.00013 0.00000 0.00574 0.00537 2.17088 A49 3.86773 0.00009 0.00000 -0.00921 -0.00932 3.85841 A50 2.12995 -0.00021 0.00000 -0.00576 -0.00591 2.12404 D1 -0.73241 -0.00004 0.00000 0.00303 0.00317 -0.72924 D2 2.99730 -0.00027 0.00000 -0.02951 -0.02943 2.96787 D3 1.12034 -0.00084 0.00000 -0.02877 -0.02848 1.09186 D4 1.37634 -0.00008 0.00000 0.00033 0.00033 1.37667 D5 -1.17713 -0.00031 0.00000 -0.03221 -0.03228 -1.20941 D6 -3.05409 -0.00089 0.00000 -0.03146 -0.03133 -3.08542 D7 -2.88611 -0.00010 0.00000 0.00215 0.00213 -2.88398 D8 0.84360 -0.00033 0.00000 -0.03039 -0.03048 0.81312 D9 -1.03335 -0.00090 0.00000 -0.02964 -0.02953 -1.06288 D10 0.27115 -0.00089 0.00000 -0.05422 -0.05442 0.21673 D11 -1.87522 -0.00104 0.00000 -0.06010 -0.06027 -1.93549 D12 -1.81042 -0.00073 0.00000 -0.05376 -0.05381 -1.86423 D13 2.32640 -0.00088 0.00000 -0.05964 -0.05966 2.26674 D14 2.43513 -0.00076 0.00000 -0.05637 -0.05640 2.37873 D15 0.28876 -0.00091 0.00000 -0.06225 -0.06225 0.22651 D16 0.64392 0.00059 0.00000 0.01428 0.01419 0.65811 D17 -2.68471 0.00054 0.00000 0.01958 0.01964 -2.66507 D18 -3.11278 0.00059 0.00000 0.04950 0.04926 -3.06353 D19 -0.15823 0.00054 0.00000 0.05480 0.05471 -0.10352 D20 -1.28707 0.00081 0.00000 0.05153 0.05101 -1.23607 D21 1.66748 0.00076 0.00000 0.05683 0.05646 1.72394 D22 0.80870 0.00009 0.00000 0.03328 0.03319 0.84189 D23 -1.14304 -0.00002 0.00000 0.03530 0.03483 -1.10822 D24 2.89666 0.00024 0.00000 0.03242 0.03226 2.92891 D25 2.92226 -0.00032 0.00000 0.02178 0.02149 2.94375 D26 0.97051 -0.00043 0.00000 0.02380 0.02313 0.99363 D27 -1.27298 -0.00017 0.00000 0.02092 0.02056 -1.25242 D28 -1.25437 0.00007 0.00000 0.02698 0.02696 -1.22741 D29 3.07707 -0.00005 0.00000 0.02900 0.02860 3.10567 D30 0.83359 0.00022 0.00000 0.02612 0.02603 0.85961 D31 0.27419 0.00195 0.00000 0.09490 0.09457 0.36876 D32 -1.85576 0.00216 0.00000 0.10066 0.10049 -1.75528 D33 2.42498 0.00202 0.00000 0.09745 0.09723 2.52220 D34 -3.06427 0.00020 0.00000 0.03747 0.03722 -3.02706 D35 1.08896 0.00041 0.00000 0.04323 0.04313 1.13209 D36 -0.91348 0.00027 0.00000 0.04001 0.03987 -0.87362 D37 -1.21333 -0.00076 0.00000 -0.00626 -0.00629 -1.21962 D38 2.93990 -0.00055 0.00000 -0.00050 -0.00038 2.93952 D39 0.93746 -0.00069 0.00000 -0.00372 -0.00364 0.93382 D40 -0.40365 -0.00200 0.00000 -0.08269 -0.08232 -0.48597 D41 2.86138 -0.00152 0.00000 -0.06185 -0.06164 2.79974 D42 2.94359 -0.00017 0.00000 -0.02377 -0.02373 2.91987 D43 -0.07456 0.00031 0.00000 -0.00294 -0.00304 -0.07760 D44 1.14957 0.00097 0.00000 0.00751 0.00738 1.15694 D45 -1.86858 0.00145 0.00000 0.02835 0.02806 -1.84053 D46 -0.91872 -0.00040 0.00000 0.01231 0.01310 -0.90562 D47 1.02463 -0.00011 0.00000 0.02226 0.02339 1.04802 D48 -3.04282 -0.00015 0.00000 0.02396 0.02483 -3.01799 D49 -3.06309 0.00020 0.00000 0.02932 0.02811 -3.03498 D50 -1.11974 0.00048 0.00000 0.03928 0.03841 -1.08134 D51 1.09600 0.00044 0.00000 0.04097 0.03984 1.13584 D52 1.12460 -0.00009 0.00000 0.02138 0.02135 1.14595 D53 3.06795 0.00020 0.00000 0.03134 0.03164 3.09959 D54 -0.99949 0.00016 0.00000 0.03303 0.03307 -0.96642 D55 -0.07044 0.00071 0.00000 0.02525 0.02520 -0.04524 D56 2.94858 0.00026 0.00000 0.00398 0.00399 2.95256 D57 -3.02624 0.00074 0.00000 0.02076 0.02055 -3.00569 D58 -0.00722 0.00029 0.00000 -0.00051 -0.00067 -0.00789 D59 -0.03254 0.00003 0.00000 0.00836 0.00850 -0.02405 D60 3.08962 0.00008 0.00000 0.01736 0.01749 3.10711 D61 -1.96474 -0.00060 0.00000 -0.01466 -0.01433 -1.97907 D62 0.03055 -0.00001 0.00000 -0.02054 -0.02057 0.00998 D63 2.53763 -0.00040 0.00000 -0.00377 -0.00384 2.53379 D64 1.20091 -0.00066 0.00000 -0.02570 -0.02541 1.17550 D65 -3.08698 -0.00007 0.00000 -0.03158 -0.03165 -3.11863 D66 -0.57991 -0.00045 0.00000 -0.01481 -0.01492 -0.59483 D67 0.02233 -0.00005 0.00000 0.00664 0.00646 0.02879 D68 -3.13566 0.00040 0.00000 0.01638 0.01615 -3.11951 D69 1.89663 -0.00047 0.00000 0.01361 0.01313 1.90976 D70 -0.00291 0.00006 0.00000 -0.01997 -0.01971 -0.02262 D71 -2.91047 0.00140 0.00000 0.05844 0.05806 -2.85242 D72 -1.22369 -0.00106 0.00000 0.00086 0.00052 -1.22317 D73 -3.12324 -0.00053 0.00000 -0.03272 -0.03232 3.12763 D74 0.25239 0.00081 0.00000 0.04569 0.04544 0.29784 D75 0.08033 -0.00025 0.00000 -0.02838 -0.02909 0.05124 D76 -1.83262 -0.00100 0.00000 -0.01728 -0.01784 -1.85045 D77 1.99569 -0.00071 0.00000 -0.03394 -0.03458 1.96111 D78 1.89676 0.00071 0.00000 0.01283 0.01252 1.90928 D79 -0.01619 -0.00003 0.00000 0.02393 0.02377 0.00758 D80 -2.47107 0.00025 0.00000 0.00727 0.00703 -2.46404 D81 -1.49545 -0.00072 0.00000 -0.07239 -0.07246 -1.56790 D82 2.87479 -0.00146 0.00000 -0.06129 -0.06120 2.81359 D83 0.41991 -0.00118 0.00000 -0.07795 -0.07794 0.34196 Item Value Threshold Converged? Maximum Force 0.004727 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.191460 0.001800 NO RMS Displacement 0.037127 0.001200 NO Predicted change in Energy=-3.039961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457584 0.719964 1.329681 2 6 0 1.694750 1.421423 0.028313 3 6 0 1.980395 -1.278637 -0.096494 4 6 0 1.459822 -0.795822 1.207758 5 1 0 2.279497 1.040206 2.028525 6 1 0 0.489537 1.060399 1.787144 7 1 0 2.098575 -1.243035 2.020298 8 1 0 0.422113 -1.196301 1.376507 9 6 0 2.679206 0.898621 -0.826655 10 6 0 2.794187 -0.492750 -0.900319 11 1 0 1.899554 -2.362734 -0.280805 12 1 0 1.528187 2.513565 0.052987 13 1 0 3.214029 1.545088 -1.535886 14 1 0 3.419384 -0.954686 -1.678793 15 6 0 -1.014898 1.111939 -0.147065 16 8 0 -1.602617 -0.113627 0.195544 17 6 0 -0.911567 -1.136804 -0.498742 18 6 0 0.182584 -0.532009 -1.282498 19 6 0 0.132738 0.867500 -1.083576 20 1 0 0.674701 -1.070851 -2.088916 21 1 0 0.320687 1.612445 -1.868149 22 8 0 -1.515727 2.113815 0.337828 23 8 0 -1.331130 -2.269155 -0.316388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497282 0.000000 3 C 2.510321 2.717995 0.000000 4 C 1.520684 2.522392 1.484985 0.000000 5 H 1.125379 2.118514 3.159462 2.171756 0.000000 6 H 1.123514 2.162490 3.352886 2.173177 1.806274 7 H 2.177427 3.351182 2.120387 1.126155 2.290413 8 H 2.178638 3.207758 2.145869 1.125033 2.979423 9 C 2.484766 1.404794 2.400400 2.914939 2.886497 10 C 2.868812 2.394823 1.387807 2.513239 3.345592 11 H 3.505999 3.802281 1.102620 2.205537 4.130056 12 H 2.202711 1.105045 3.821993 3.505740 2.576432 13 H 3.460839 2.184084 3.401048 4.010572 3.719312 14 H 3.962831 3.396243 2.163169 3.492462 4.361552 15 C 2.906473 2.732897 3.832648 3.405780 3.948591 16 O 3.368378 3.641012 3.778956 3.296741 4.445442 17 C 3.521874 3.689878 2.923246 2.941411 4.616204 18 C 3.164892 2.796563 2.279513 2.811104 4.222768 19 C 2.756953 1.995747 2.999012 3.126980 3.784649 20 H 3.937858 3.425578 2.391183 3.400017 4.897474 21 H 3.509298 2.349703 3.775149 4.069224 4.398688 22 O 3.430330 3.298843 4.890832 4.251665 4.291248 23 O 4.406960 4.784886 3.463477 3.504731 5.430203 6 7 8 9 10 6 H 0.000000 7 H 2.819428 0.000000 8 H 2.294747 1.796434 0.000000 9 C 3.413615 3.609566 3.786435 0.000000 10 C 3.866024 3.094642 3.362388 1.398056 0.000000 11 H 4.240566 2.566789 2.508003 3.397388 2.163563 12 H 2.489535 4.278750 4.091236 2.169483 3.398452 13 H 4.324386 4.654494 4.877709 1.098619 2.175546 14 H 4.965611 3.938395 4.286825 2.169965 1.100126 15 C 2.450948 4.465095 3.116768 3.762147 4.201374 16 O 2.878999 4.278331 2.581936 4.517028 4.547146 17 C 3.466421 3.926551 2.301913 4.140547 3.782681 18 C 3.471698 3.883946 2.751175 2.913351 2.639710 19 C 2.899233 4.237087 3.224131 2.559585 2.994524 20 H 4.427229 4.352322 3.476881 3.080610 2.497836 21 H 3.700600 5.141466 4.292684 2.675232 3.389210 22 O 2.689105 5.211749 3.973782 4.519975 5.186766 23 O 4.338849 4.275032 2.662850 5.135948 4.529329 11 12 13 14 15 11 H 0.000000 12 H 4.901797 0.000000 13 H 4.309773 2.510882 0.000000 14 H 2.499370 4.313288 2.512263 0.000000 15 C 4.537099 2.910645 4.472165 5.126401 0.000000 16 O 4.189343 4.089547 5.380452 5.425957 1.401715 17 C 3.074541 4.425155 5.028792 4.492529 2.278421 18 C 2.702393 3.587434 3.683503 3.288248 2.329321 19 C 3.768354 2.438971 3.187172 3.804824 1.501290 20 H 2.537419 4.261950 3.687433 2.777585 3.374922 21 H 4.562294 2.441483 2.913136 4.028392 2.235268 22 O 5.664481 3.083236 5.119067 6.151242 1.220536 23 O 3.232235 5.584491 6.057565 5.113839 3.400069 16 17 18 19 20 16 O 0.000000 17 C 1.416501 0.000000 18 C 2.355121 1.475540 0.000000 19 C 2.368589 2.334489 1.414454 0.000000 20 H 3.364701 2.247053 1.087584 2.249808 0.000000 21 H 3.307151 3.309395 2.227272 1.098100 2.715537 22 O 2.233672 3.410482 3.536963 2.508212 4.563897 23 O 2.232058 1.221271 2.498474 3.545432 2.932771 21 22 23 21 H 0.000000 22 O 2.913782 0.000000 23 O 4.494805 4.435370 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 -0.967735 -0.833560 1.396770 2 6 0 -1.274945 -1.353835 0.026811 3 6 0 -1.467594 1.347393 0.258657 4 6 0 -0.919762 0.684633 1.469363 5 1 0 -1.775879 -1.215366 2.080587 6 1 0 0.002749 -1.260083 1.768958 7 1 0 -1.513468 1.043161 2.356604 8 1 0 0.136889 1.027503 1.647203 9 6 0 -2.269058 -0.694846 -0.715427 10 6 0 -2.336482 0.697327 -0.606478 11 1 0 -1.354314 2.443148 0.211117 12 1 0 -1.146957 -2.444715 -0.094537 13 1 0 -2.851036 -1.227599 -1.479914 14 1 0 -2.971316 1.274937 -1.294685 15 6 0 1.436353 -1.108946 -0.213233 16 8 0 2.079240 0.043368 0.259707 17 6 0 1.401711 1.168481 -0.270909 18 6 0 0.260014 0.704063 -1.082118 19 6 0 0.266437 -0.710278 -1.065426 20 1 0 -0.240114 1.357352 -1.793403 21 1 0 0.024751 -1.341748 -1.930675 22 8 0 1.917398 -2.180048 0.119999 23 8 0 1.867744 2.254283 0.037880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2270633 0.8854414 0.6767003 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 471.3356566211 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 -0.001068 -0.003662 0.019981 Ang= -2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.477406797433E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 0.000258084 0.000333442 0.000586987 2 6 -0.006213775 0.000858883 0.000694730 3 6 -0.013736249 0.001099496 -0.003570303 4 6 0.003685781 -0.000415292 0.001979140 5 1 -0.000330949 -0.000280062 0.000674629 6 1 0.000218954 0.000356682 -0.000250051 7 1 0.000339790 0.001143671 0.000349719 8 1 0.000816073 -0.000578496 0.001823831 9 6 0.003411991 -0.010016836 -0.003222176 10 6 0.007606435 0.009722002 -0.000855035 11 1 -0.000085676 0.000243089 0.000366664 12 1 -0.000709559 0.000158654 0.000023526 13 1 0.000394839 0.000046741 0.000407358 14 1 0.000591012 0.000050950 0.000251963 15 6 -0.000416001 0.001060150 -0.002283960 16 8 -0.000400655 -0.001285253 -0.000465617 17 6 -0.002031491 -0.000156975 0.000047679 18 6 0.008130079 -0.010104619 0.004744640 19 6 0.002230709 0.007674802 0.004548503 20 1 -0.004571150 0.000755282 -0.005416647 21 1 0.000496203 -0.000618107 -0.000628205 22 8 0.000114037 0.000003828 0.000480025 23 8 0.000201519 -0.000052031 -0.000287399 ------------------------------------------------------------------- Cartesian Forces: Max 0.013736249 RMS 0.003580410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007507345 RMS 0.001338322 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 --- -0.02093 -0.00053 0.00901 0.01063 0.01228 Eigenvalues --- 0.01446 0.01670 0.01985 0.02538 0.02681 Eigenvalues --- 0.02791 0.03026 0.03282 0.03627 0.03979 Eigenvalues --- 0.04155 0.04221 0.04396 0.04755 0.04987 Eigenvalues --- 0.05435 0.05665 0.06393 0.07140 0.08052 Eigenvalues --- 0.08541 0.08802 0.09521 0.09769 0.10275 Eigenvalues --- 0.10506 0.12782 0.13863 0.14218 0.15585 Eigenvalues --- 0.16521 0.17956 0.19255 0.21338 0.28034 Eigenvalues --- 0.29245 0.30773 0.32054 0.32920 0.35436 Eigenvalues --- 0.37099 0.37481 0.37802 0.38590 0.39510 Eigenvalues --- 0.40018 0.40301 0.40801 0.42000 0.42324 Eigenvalues --- 0.43765 0.46321 0.48900 0.55519 0.62703 Eigenvalues --- 0.76865 1.34774 1.36052 Eigenvectors required to have negative eigenvalues: R11 R7 D66 D80 D63 1 -0.58488 -0.37238 -0.23251 0.22874 -0.20827 D4 D17 D83 D1 D78 1 -0.13631 0.13359 0.13293 -0.13237 0.12719 RFO step: Lambda0=1.656925380D-03 Lambda=-7.01700350D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.04670783 RMS(Int)= 0.00547592 Iteration 2 RMS(Cart)= 0.00381539 RMS(Int)= 0.00094043 Iteration 3 RMS(Cart)= 0.00003787 RMS(Int)= 0.00093953 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00093953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82945 0.00028 0.00000 -0.01693 -0.01734 2.81212 R2 2.87368 -0.00057 0.00000 0.00782 0.00766 2.88133 R3 2.12666 0.00010 0.00000 0.00074 0.00074 2.12740 R4 2.12313 -0.00018 0.00000 0.00031 0.00031 2.12344 R5 2.65468 0.00535 0.00000 -0.00117 -0.00055 2.65413 R6 2.08823 0.00026 0.00000 -0.00660 -0.00660 2.08163 R7 3.77142 -0.00235 0.00000 0.18813 0.18787 3.95928 R8 2.80621 0.00206 0.00000 0.01143 0.01174 2.81796 R9 2.62258 0.00636 0.00000 0.03941 0.03939 2.66197 R10 2.08365 -0.00029 0.00000 -0.00194 -0.00194 2.08171 R11 4.30766 -0.00217 0.00000 -0.05067 -0.05071 4.25694 R12 2.12812 -0.00001 0.00000 0.00013 0.00013 2.12825 R13 2.12600 -0.00027 0.00000 -0.00390 -0.00390 2.12211 R14 2.64194 -0.00751 0.00000 -0.01032 -0.00966 2.63228 R15 2.07609 -0.00004 0.00000 0.00029 0.00029 2.07638 R16 2.07894 0.00014 0.00000 -0.00252 -0.00252 2.07641 R17 2.64886 0.00196 0.00000 0.01353 0.01277 2.66163 R18 2.83703 -0.00044 0.00000 -0.01341 -0.01320 2.82383 R19 2.30648 0.00015 0.00000 -0.00065 -0.00065 2.30582 R20 2.67680 0.00002 0.00000 -0.00988 -0.01058 2.66622 R21 2.78837 0.00056 0.00000 0.02089 0.02120 2.80956 R22 2.30787 -0.00006 0.00000 -0.00305 -0.00305 2.30482 R23 2.67293 0.00593 0.00000 0.00226 0.00264 2.67557 R24 2.05524 0.00157 0.00000 0.00612 0.00612 2.06136 R25 2.07511 0.00011 0.00000 -0.01150 -0.01150 2.06360 A1 1.97911 -0.00022 0.00000 -0.00033 -0.00158 1.97752 A2 1.86579 0.00010 0.00000 0.00109 0.00162 1.86741 A3 1.92668 0.00023 0.00000 0.00799 0.00815 1.93483 A4 1.90960 0.00012 0.00000 0.00370 0.00386 1.91346 A5 1.91341 -0.00001 0.00000 -0.00997 -0.00937 1.90404 A6 1.86524 -0.00021 0.00000 -0.00226 -0.00244 1.86280 A7 2.05514 -0.00054 0.00000 0.03066 0.02944 2.08457 A8 2.00395 -0.00041 0.00000 0.00584 0.00449 2.00845 A9 1.80311 0.00148 0.00000 -0.01094 -0.01054 1.79257 A10 2.07948 0.00050 0.00000 0.01379 0.01171 2.09119 A11 1.67711 -0.00025 0.00000 -0.02867 -0.02823 1.64888 A12 1.74039 -0.00037 0.00000 -0.05002 -0.05006 1.69033 A13 2.12958 -0.00088 0.00000 -0.00650 -0.01023 2.11935 A14 2.02726 0.00002 0.00000 -0.00569 -0.00606 2.02120 A15 1.64486 0.00226 0.00000 0.05275 0.05339 1.69824 A16 2.09779 0.00029 0.00000 -0.00868 -0.00857 2.08922 A17 1.54643 0.00089 0.00000 0.05324 0.05346 1.59990 A18 1.74898 -0.00100 0.00000 -0.02613 -0.02622 1.72276 A19 1.97688 -0.00028 0.00000 -0.00815 -0.00852 1.96837 A20 1.91925 -0.00019 0.00000 0.00336 0.00337 1.92261 A21 1.88153 0.00070 0.00000 0.00048 0.00061 1.88214 A22 1.91702 0.00036 0.00000 0.00530 0.00561 1.92263 A23 1.84792 -0.00028 0.00000 0.00707 0.00686 1.85477 A24 2.04888 0.00093 0.00000 0.00453 0.00475 2.05363 A25 2.11187 -0.00033 0.00000 -0.00325 -0.00351 2.10836 A26 2.10781 -0.00055 0.00000 0.00270 0.00248 2.11029 A27 2.07696 -0.00056 0.00000 -0.02540 -0.02574 2.05122 A28 2.10055 0.00041 0.00000 0.00568 0.00581 2.10637 A29 2.09660 0.00011 0.00000 0.01807 0.01823 2.11483 A30 1.90777 0.00001 0.00000 0.00031 0.00088 1.90864 A31 2.03593 -0.00019 0.00000 -0.00745 -0.00774 2.02819 A32 2.33942 0.00017 0.00000 0.00719 0.00690 2.34632 A33 1.88305 0.00123 0.00000 0.00403 0.00361 1.88666 A34 1.90290 -0.00035 0.00000 -0.00637 -0.00569 1.89721 A35 2.01412 0.00057 0.00000 0.01269 0.01232 2.02644 A36 2.36613 -0.00021 0.00000 -0.00624 -0.00660 2.35952 A37 1.74591 0.00136 0.00000 -0.02307 -0.02326 1.72265 A38 1.85324 -0.00212 0.00000 -0.00422 -0.00445 1.84879 A39 1.43703 0.00253 0.00000 0.15614 0.15785 1.59489 A40 1.88044 -0.00010 0.00000 -0.00076 -0.00134 1.87910 A41 2.12504 -0.00020 0.00000 -0.03467 -0.03907 2.08597 A42 2.22741 -0.00035 0.00000 -0.01460 -0.02211 2.20530 A43 1.77784 0.00086 0.00000 -0.04586 -0.04522 1.73262 A44 1.90222 0.00075 0.00000 -0.01199 -0.01290 1.88932 A45 1.64668 -0.00035 0.00000 -0.03266 -0.03179 1.61489 A46 1.85018 -0.00079 0.00000 0.00258 0.00222 1.85240 A47 2.05565 0.00040 0.00000 0.03341 0.03096 2.08661 A48 2.17088 -0.00034 0.00000 0.02416 0.02264 2.19353 A49 3.85841 0.00042 0.00000 -0.00768 -0.00791 3.85050 A50 2.12404 -0.00006 0.00000 -0.01393 -0.01392 2.11012 D1 -0.72924 -0.00071 0.00000 0.05374 0.05415 -0.67509 D2 2.96787 -0.00008 0.00000 -0.03775 -0.03765 2.93021 D3 1.09186 -0.00032 0.00000 0.02459 0.02471 1.11657 D4 1.37667 -0.00062 0.00000 0.05890 0.05911 1.43578 D5 -1.20941 0.00000 0.00000 -0.03260 -0.03269 -1.24210 D6 -3.08542 -0.00023 0.00000 0.02974 0.02967 -3.05575 D7 -2.88398 -0.00070 0.00000 0.06096 0.06139 -2.82259 D8 0.81312 -0.00008 0.00000 -0.03053 -0.03041 0.78271 D9 -1.06288 -0.00031 0.00000 0.03181 0.03195 -1.03093 D10 0.21673 -0.00072 0.00000 -0.09419 -0.09385 0.12288 D11 -1.93549 -0.00085 0.00000 -0.09779 -0.09757 -2.03305 D12 -1.86423 -0.00079 0.00000 -0.09792 -0.09756 -1.96178 D13 2.26674 -0.00092 0.00000 -0.10151 -0.10127 2.16546 D14 2.37873 -0.00060 0.00000 -0.09158 -0.09145 2.28728 D15 0.22651 -0.00072 0.00000 -0.09517 -0.09517 0.13134 D16 0.65811 0.00115 0.00000 -0.02850 -0.02910 0.62901 D17 -2.66507 0.00136 0.00000 -0.00370 -0.00424 -2.66930 D18 -3.06353 0.00019 0.00000 0.06481 0.06514 -2.99839 D19 -0.10352 0.00039 0.00000 0.08961 0.09001 -0.01352 D20 -1.23607 -0.00027 0.00000 -0.00767 -0.00778 -1.24385 D21 1.72394 -0.00006 0.00000 0.01713 0.01708 1.74102 D22 0.84189 -0.00032 0.00000 0.00194 0.00268 0.84458 D23 -1.10822 -0.00010 0.00000 0.02423 0.02409 -1.08413 D24 2.92891 0.00017 0.00000 0.01799 0.01870 2.94761 D25 2.94375 -0.00059 0.00000 0.02192 0.02199 2.96573 D26 0.99363 -0.00037 0.00000 0.04422 0.04339 1.03702 D27 -1.25242 -0.00010 0.00000 0.03798 0.03800 -1.21442 D28 -1.22741 -0.00023 0.00000 0.01732 0.01794 -1.20946 D29 3.10567 0.00000 0.00000 0.03962 0.03935 -3.13817 D30 0.85961 0.00027 0.00000 0.03338 0.03396 0.89357 D31 0.36876 0.00235 0.00000 0.11435 0.11436 0.48312 D32 -1.75528 0.00241 0.00000 0.12828 0.12828 -1.62700 D33 2.52220 0.00217 0.00000 0.11688 0.11685 2.63905 D34 -3.02706 -0.00010 0.00000 0.02196 0.02205 -3.00501 D35 1.13209 -0.00004 0.00000 0.03589 0.03597 1.16805 D36 -0.87362 -0.00028 0.00000 0.02449 0.02453 -0.84908 D37 -1.21962 -0.00004 0.00000 0.01889 0.01901 -1.20061 D38 2.93952 0.00002 0.00000 0.03282 0.03293 2.97246 D39 0.93382 -0.00022 0.00000 0.02142 0.02150 0.95532 D40 -0.48597 -0.00240 0.00000 -0.09183 -0.09145 -0.57743 D41 2.79974 -0.00210 0.00000 -0.08026 -0.08021 2.71953 D42 2.91987 0.00019 0.00000 0.00377 0.00404 2.92390 D43 -0.07760 0.00049 0.00000 0.01533 0.01528 -0.06233 D44 1.15694 0.00079 0.00000 0.00354 0.00402 1.16096 D45 -1.84053 0.00110 0.00000 0.01511 0.01526 -1.82526 D46 -0.90562 -0.00044 0.00000 0.03792 0.03890 -0.86672 D47 1.04802 -0.00068 0.00000 0.02694 0.02744 1.07546 D48 -3.01799 -0.00048 0.00000 0.05241 0.05427 -2.96372 D49 -3.03498 0.00034 0.00000 0.03966 0.03924 -2.99573 D50 -1.08134 0.00010 0.00000 0.02867 0.02778 -1.05356 D51 1.13584 0.00030 0.00000 0.05415 0.05461 1.19045 D52 1.14595 -0.00005 0.00000 0.04017 0.04022 1.18616 D53 3.09959 -0.00029 0.00000 0.02918 0.02875 3.12834 D54 -0.96642 -0.00009 0.00000 0.05466 0.05558 -0.91084 D55 -0.04524 0.00067 0.00000 0.05130 0.05123 0.00599 D56 2.95256 0.00039 0.00000 0.03872 0.03886 2.99142 D57 -3.00569 0.00044 0.00000 0.02721 0.02700 -2.97870 D58 -0.00789 0.00016 0.00000 0.01463 0.01462 0.00673 D59 -0.02405 -0.00020 0.00000 -0.01354 -0.01327 -0.03731 D60 3.10711 -0.00023 0.00000 -0.01024 -0.00988 3.09723 D61 -1.97907 -0.00058 0.00000 0.04634 0.04637 -1.93270 D62 0.00998 0.00032 0.00000 0.01540 0.01526 0.02524 D63 2.53379 -0.00079 0.00000 0.10059 0.10149 2.63527 D64 1.17550 -0.00054 0.00000 0.04238 0.04225 1.21775 D65 -3.11863 0.00036 0.00000 0.01144 0.01114 -3.10749 D66 -0.59483 -0.00075 0.00000 0.09663 0.09736 -0.49746 D67 0.02879 -0.00001 0.00000 0.00635 0.00597 0.03477 D68 -3.11951 0.00022 0.00000 0.01577 0.01532 -3.10419 D69 1.90976 -0.00157 0.00000 -0.01086 -0.01090 1.89887 D70 -0.02262 0.00023 0.00000 0.00344 0.00368 -0.01894 D71 -2.85242 0.00224 0.00000 0.15503 0.15379 -2.69862 D72 -1.22317 -0.00186 0.00000 -0.02311 -0.02292 -1.24609 D73 3.12763 -0.00006 0.00000 -0.00881 -0.00834 3.11929 D74 0.29784 0.00194 0.00000 0.14278 0.14177 0.43961 D75 0.05124 0.00000 0.00000 -0.03924 -0.03827 0.01297 D76 -1.85045 -0.00093 0.00000 0.01684 0.01715 -1.83330 D77 1.96111 -0.00004 0.00000 -0.07899 -0.07902 1.88209 D78 1.90928 0.00060 0.00000 -0.06720 -0.06666 1.84262 D79 0.00758 -0.00033 0.00000 -0.01113 -0.01123 -0.00365 D80 -2.46404 0.00056 0.00000 -0.10695 -0.10741 -2.57145 D81 -1.56790 -0.00152 0.00000 -0.23481 -0.23348 -1.80138 D82 2.81359 -0.00245 0.00000 -0.17873 -0.17806 2.63553 D83 0.34196 -0.00156 0.00000 -0.27455 -0.27423 0.06773 Item Value Threshold Converged? Maximum Force 0.007507 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.324757 0.001800 NO RMS Displacement 0.048232 0.001200 NO Predicted change in Energy=-4.123745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447997 0.716050 1.347660 2 6 0 1.729934 1.422138 0.068436 3 6 0 1.945096 -1.258502 -0.123112 4 6 0 1.476928 -0.802832 1.217356 5 1 0 2.230764 1.047348 2.085817 6 1 0 0.454076 1.030094 1.767357 7 1 0 2.174730 -1.231367 1.990536 8 1 0 0.462025 -1.229607 1.438485 9 6 0 2.704881 0.909222 -0.802787 10 6 0 2.820624 -0.475450 -0.900663 11 1 0 1.859021 -2.339056 -0.319338 12 1 0 1.514193 2.502341 0.074042 13 1 0 3.248908 1.571133 -1.490688 14 1 0 3.462098 -0.940121 -1.662197 15 6 0 -1.004275 1.121197 -0.186652 16 8 0 -1.576364 -0.100038 0.219669 17 6 0 -0.913303 -1.142718 -0.461370 18 6 0 0.160833 -0.554238 -1.304203 19 6 0 0.115427 0.851166 -1.138652 20 1 0 0.502847 -1.090198 -2.190583 21 1 0 0.362806 1.590846 -1.902961 22 8 0 -1.503582 2.131915 0.280257 23 8 0 -1.324072 -2.270769 -0.246112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488107 0.000000 3 C 2.511798 2.696074 0.000000 4 C 1.524735 2.516847 1.491198 0.000000 5 H 1.125771 2.112137 3.205919 2.178454 0.000000 6 H 1.123676 2.160520 3.321850 2.169872 1.805086 7 H 2.175744 3.306570 2.126259 1.126223 2.281395 8 H 2.183109 3.242896 2.153815 1.122970 2.954995 9 C 2.498299 1.404505 2.395466 2.918900 2.930512 10 C 2.891148 2.393659 1.408653 2.529566 3.403809 11 H 3.504496 3.783334 1.101595 2.206220 4.170215 12 H 2.194840 1.101551 3.790579 3.497531 2.584128 13 H 3.468526 2.181823 3.402502 4.013618 3.755311 14 H 3.982304 3.402316 2.184363 3.500225 4.417446 15 C 2.920940 2.762523 3.790223 3.439402 3.954117 16 O 3.329432 3.643006 3.722932 3.288143 4.392405 17 C 3.507612 3.721006 2.880672 2.940552 4.601056 18 C 3.209797 2.872678 2.252678 2.855199 4.282748 19 C 2.824136 2.095161 2.971482 3.184362 3.861390 20 H 4.083504 3.594544 2.526430 3.556046 5.083543 21 H 3.536869 2.404975 3.713527 4.087461 4.437905 22 O 3.443231 3.317269 4.852939 4.286529 4.287385 23 O 4.375564 4.802443 3.424511 3.484563 5.393019 6 7 8 9 10 6 H 0.000000 7 H 2.850380 0.000000 8 H 2.283520 1.799478 0.000000 9 C 3.418534 3.558910 3.824694 0.000000 10 C 3.871117 3.057389 3.406369 1.392944 0.000000 11 H 4.204680 2.581117 2.504479 3.391240 2.176154 12 H 2.481668 4.248510 4.110498 2.173614 3.394710 13 H 4.326508 4.596389 4.918425 1.098772 2.172570 14 H 4.969083 3.883890 4.324172 2.175323 1.098791 15 C 2.439926 4.514507 3.212068 3.765951 4.205822 16 O 2.791992 4.299602 2.629918 4.515870 4.552975 17 C 3.399715 3.944065 2.347025 4.173521 3.818434 18 C 3.468512 3.920407 2.840629 2.977467 2.691382 19 C 2.931141 4.285964 3.330372 2.611790 3.022356 20 H 4.490358 4.505206 3.631974 3.282166 2.722848 21 H 3.714028 5.138801 4.373792 2.675875 3.363785 22 O 2.694049 5.269412 4.062626 4.514324 5.185719 23 O 4.255768 4.280720 2.666839 5.162818 4.564001 11 12 13 14 15 11 H 0.000000 12 H 4.869577 0.000000 13 H 4.312009 2.514909 0.000000 14 H 2.515978 4.319654 2.526116 0.000000 15 C 4.493263 2.884129 4.471299 5.135635 0.000000 16 O 4.135892 4.042910 5.385293 5.443644 1.408473 17 C 3.022776 4.412014 5.074297 4.541714 2.282336 18 C 2.653183 3.615773 3.753423 3.342965 2.326688 19 C 3.726783 2.480635 3.234344 3.831842 1.494307 20 H 2.626864 4.365511 3.887594 3.009797 3.343266 21 H 4.493400 2.462733 2.915465 4.008661 2.243924 22 O 5.626383 3.047409 5.102635 6.153739 1.220189 23 O 3.184667 5.562448 6.100928 5.165592 3.407527 16 17 18 19 20 16 O 0.000000 17 C 1.410903 0.000000 18 C 2.355066 1.486756 0.000000 19 C 2.368962 2.343624 1.415849 0.000000 20 H 3.333595 2.235714 1.090824 2.241774 0.000000 21 H 3.335420 3.343503 2.236222 1.092012 2.700062 22 O 2.233961 3.409056 3.534997 2.504957 4.529108 23 O 2.234430 1.219658 2.504192 3.551797 2.917593 21 22 23 21 H 0.000000 22 O 2.922772 0.000000 23 O 4.527999 4.437670 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 -0.968465 -0.787415 1.426187 2 6 0 -1.322077 -1.336961 0.089242 3 6 0 -1.411804 1.355610 0.193293 4 6 0 -0.927116 0.736378 1.460298 5 1 0 -1.744365 -1.161082 2.151247 6 1 0 0.020893 -1.189868 1.775255 7 1 0 -1.580101 1.109618 2.298558 8 1 0 0.113467 1.090205 1.690633 9 6 0 -2.296100 -0.688859 -0.687855 10 6 0 -2.347011 0.702069 -0.632888 11 1 0 -1.278954 2.446065 0.111006 12 1 0 -1.159200 -2.420047 -0.028274 13 1 0 -2.891795 -1.246853 -1.423443 14 1 0 -2.987223 1.275244 -1.317680 15 6 0 1.414849 -1.134289 -0.226503 16 8 0 2.057540 0.008441 0.288195 17 6 0 1.426337 1.147853 -0.253994 18 6 0 0.300409 0.703616 -1.117351 19 6 0 0.282081 -0.712060 -1.104861 20 1 0 -0.041032 1.347572 -1.928915 21 1 0 -0.023493 -1.352426 -1.934949 22 8 0 1.877813 -2.211296 0.111995 23 8 0 1.897795 2.226095 0.066454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2182136 0.8799622 0.6764013 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4500303905 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.005811 0.001884 0.007390 Ang= 1.10 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) = -0.488250959342E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 -0.000913929 -0.004692421 0.001492316 2 6 -0.000100484 0.002227844 -0.005723989 3 6 0.000582677 0.007708353 -0.011427127 4 6 0.005240669 0.002522680 -0.004566809 5 1 -0.000252193 -0.000658635 0.000484751 6 1 0.000160567 0.001347720 -0.000344788 7 1 -0.000002050 0.000374378 -0.000540834 8 1 0.000028665 -0.000523128 0.000881565 9 6 -0.001159005 -0.001658126 0.002925282 10 6 -0.011339597 -0.005872765 0.010356099 11 1 -0.000574127 0.000270788 -0.000376267 12 1 0.000301614 0.001888946 -0.000111827 13 1 -0.000107749 0.000117756 0.000009075 14 1 -0.000559175 0.000037027 0.000196998 15 6 -0.000112064 -0.001092034 -0.000802693 16 8 -0.001005264 0.001397865 0.000018353 17 6 0.003234812 0.005579691 -0.002467784 18 6 0.004794957 -0.003922293 0.003827336 19 6 -0.001103703 -0.004586836 0.005445609 20 1 0.002808405 0.000409439 0.000747338 21 1 0.000880482 0.000391386 -0.001241155 22 8 -0.000199959 0.000527863 0.000649621 23 8 -0.000603547 -0.001795500 0.000568931 ------------------------------------------------------------------- Cartesian Forces: Max 0.011427127 RMS 0.003346552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014904226 RMS 0.001702796 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 --- -0.01956 0.00095 0.00910 0.01065 0.01242 Eigenvalues --- 0.01549 0.01661 0.02123 0.02551 0.02702 Eigenvalues --- 0.02810 0.03035 0.03289 0.03655 0.03981 Eigenvalues --- 0.04153 0.04202 0.04438 0.04687 0.05081 Eigenvalues --- 0.05540 0.05842 0.06400 0.07170 0.08026 Eigenvalues --- 0.08544 0.08780 0.09563 0.09785 0.10333 Eigenvalues --- 0.10454 0.12847 0.13864 0.14227 0.15651 Eigenvalues --- 0.16529 0.17990 0.19375 0.21399 0.28134 Eigenvalues --- 0.29387 0.30877 0.32120 0.32959 0.35455 Eigenvalues --- 0.37155 0.37496 0.37868 0.38630 0.39516 Eigenvalues --- 0.40026 0.40316 0.40811 0.42033 0.42332 Eigenvalues --- 0.43794 0.46489 0.49389 0.55911 0.63042 Eigenvalues --- 0.76947 1.34777 1.36067 Eigenvectors required to have negative eigenvalues: R11 R7 D66 D80 D63 1 -0.61289 -0.33584 -0.22122 0.21187 -0.19290 D17 D40 D4 D41 D1 1 0.14215 -0.14106 -0.12968 -0.12696 -0.12620 RFO step: Lambda0=1.741058182D-03 Lambda=-4.01696481D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.03744778 RMS(Int)= 0.00263891 Iteration 2 RMS(Cart)= 0.00393838 RMS(Int)= 0.00082777 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00082777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81212 0.00100 0.00000 -0.00302 -0.00302 2.80909 R2 2.88133 -0.00182 0.00000 -0.01541 -0.01574 2.86560 R3 2.12740 -0.00005 0.00000 0.00225 0.00225 2.12964 R4 2.12344 0.00011 0.00000 0.00075 0.00075 2.12419 R5 2.65413 -0.00433 0.00000 -0.03139 -0.03063 2.62350 R6 2.08163 0.00179 0.00000 -0.00694 -0.00694 2.07469 R7 3.95928 -0.00254 0.00000 0.22906 0.22920 4.18848 R8 2.81796 -0.00347 0.00000 -0.01072 -0.01098 2.80697 R9 2.66197 -0.01490 0.00000 -0.04196 -0.04224 2.61973 R10 2.08171 -0.00015 0.00000 -0.00010 -0.00010 2.08161 R11 4.25694 -0.00831 0.00000 -0.05751 -0.05776 4.19919 R12 2.12825 -0.00052 0.00000 -0.00146 -0.00146 2.12680 R13 2.12211 0.00035 0.00000 0.00526 0.00526 2.12736 R14 2.63228 -0.00069 0.00000 0.01519 0.01571 2.64799 R15 2.07638 0.00001 0.00000 0.00179 0.00179 2.07817 R16 2.07641 -0.00048 0.00000 0.00113 0.00113 2.07755 R17 2.66163 -0.00193 0.00000 0.00735 0.00714 2.66877 R18 2.82383 -0.00037 0.00000 -0.02748 -0.02690 2.79693 R19 2.30582 0.00077 0.00000 -0.00035 -0.00035 2.30547 R20 2.66622 0.00069 0.00000 -0.00920 -0.00994 2.65628 R21 2.80956 -0.00290 0.00000 0.01838 0.01815 2.82772 R22 2.30482 0.00196 0.00000 -0.00035 -0.00035 2.30447 R23 2.67557 -0.00167 0.00000 -0.03050 -0.03011 2.64546 R24 2.06136 0.00007 0.00000 0.00473 0.00473 2.06609 R25 2.06360 0.00133 0.00000 -0.00585 -0.00585 2.05775 A1 1.97752 -0.00171 0.00000 0.00558 0.00440 1.98192 A2 1.86741 0.00089 0.00000 0.00160 0.00174 1.86915 A3 1.93483 -0.00022 0.00000 -0.00881 -0.00836 1.92647 A4 1.91346 -0.00015 0.00000 0.00382 0.00456 1.91802 A5 1.90404 0.00160 0.00000 0.00999 0.00998 1.91402 A6 1.86280 -0.00036 0.00000 -0.01350 -0.01368 1.84913 A7 2.08457 -0.00210 0.00000 0.00501 0.00206 2.08663 A8 2.00845 0.00095 0.00000 0.02520 0.02340 2.03185 A9 1.79257 0.00067 0.00000 -0.03296 -0.03324 1.75933 A10 2.09119 0.00111 0.00000 0.02323 0.02061 2.11180 A11 1.64888 -0.00138 0.00000 -0.05234 -0.05204 1.59684 A12 1.69033 0.00090 0.00000 -0.02811 -0.02722 1.66311 A13 2.11935 -0.00095 0.00000 -0.02834 -0.02901 2.09035 A14 2.02120 0.00035 0.00000 -0.00608 -0.00625 2.01495 A15 1.69824 0.00134 0.00000 0.04208 0.04216 1.74040 A16 2.08922 0.00047 0.00000 0.02169 0.02175 2.11097 A17 1.59990 -0.00047 0.00000 -0.00263 -0.00216 1.59774 A18 1.72276 -0.00052 0.00000 -0.00288 -0.00274 1.72002 A19 1.96837 0.00162 0.00000 0.02490 0.02370 1.99207 A20 1.92261 -0.00057 0.00000 -0.00955 -0.00928 1.91334 A21 1.88214 -0.00095 0.00000 0.01086 0.01142 1.89356 A22 1.92263 -0.00049 0.00000 -0.01422 -0.01396 1.90868 A23 1.85477 0.00042 0.00000 -0.01292 -0.01308 1.84170 A24 2.05363 -0.00051 0.00000 0.01580 0.01639 2.07002 A25 2.10836 0.00010 0.00000 -0.00006 -0.00069 2.10768 A26 2.11029 0.00034 0.00000 -0.02093 -0.02139 2.08890 A27 2.05122 0.00328 0.00000 0.00956 0.00929 2.06051 A28 2.10637 -0.00184 0.00000 0.00527 0.00539 2.11176 A29 2.11483 -0.00143 0.00000 -0.01541 -0.01523 2.09960 A30 1.90864 -0.00046 0.00000 -0.00685 -0.00597 1.90268 A31 2.02819 0.00003 0.00000 -0.00522 -0.00577 2.02242 A32 2.34632 0.00042 0.00000 0.01188 0.01129 2.35760 A33 1.88666 -0.00115 0.00000 -0.00571 -0.00604 1.88062 A34 1.89721 0.00169 0.00000 0.00407 0.00381 1.90103 A35 2.02644 -0.00097 0.00000 0.00227 0.00239 2.02883 A36 2.35952 -0.00072 0.00000 -0.00632 -0.00620 2.35332 A37 1.72265 0.00104 0.00000 -0.00380 -0.00341 1.71924 A38 1.84879 0.00112 0.00000 0.03344 0.03282 1.88160 A39 1.59489 -0.00179 0.00000 -0.00728 -0.00663 1.58826 A40 1.87910 -0.00144 0.00000 -0.01754 -0.01672 1.86237 A41 2.08597 0.00124 0.00000 0.02001 0.01938 2.10536 A42 2.20530 0.00019 0.00000 -0.01244 -0.01289 2.19241 A43 1.73262 0.00059 0.00000 -0.03209 -0.03103 1.70159 A44 1.88932 -0.00065 0.00000 -0.02607 -0.02632 1.86300 A45 1.61489 -0.00015 0.00000 -0.07534 -0.07456 1.54033 A46 1.85240 0.00136 0.00000 0.02575 0.02439 1.87679 A47 2.08661 -0.00034 0.00000 0.04646 0.04235 2.12897 A48 2.19353 -0.00088 0.00000 0.00846 0.00287 2.19640 A49 3.85050 0.00067 0.00000 0.03576 0.03513 3.88563 A50 2.11012 0.00022 0.00000 0.02202 0.02233 2.13245 D1 -0.67509 0.00105 0.00000 0.10833 0.10774 -0.56735 D2 2.93021 0.00079 0.00000 -0.01506 -0.01594 2.91427 D3 1.11657 -0.00094 0.00000 0.02644 0.02599 1.14256 D4 1.43578 0.00042 0.00000 0.11763 0.11739 1.55317 D5 -1.24210 0.00016 0.00000 -0.00576 -0.00628 -1.24839 D6 -3.05575 -0.00157 0.00000 0.03574 0.03565 -3.02010 D7 -2.82259 0.00038 0.00000 0.09782 0.09779 -2.72480 D8 0.78271 0.00012 0.00000 -0.02557 -0.02588 0.75683 D9 -1.03093 -0.00161 0.00000 0.01593 0.01605 -1.01488 D10 0.12288 -0.00039 0.00000 -0.10544 -0.10578 0.01711 D11 -2.03305 -0.00050 0.00000 -0.09769 -0.09755 -2.13061 D12 -1.96178 -0.00030 0.00000 -0.11377 -0.11411 -2.07589 D13 2.16546 -0.00040 0.00000 -0.10602 -0.10589 2.05958 D14 2.28728 -0.00069 0.00000 -0.10540 -0.10595 2.18133 D15 0.13134 -0.00080 0.00000 -0.09766 -0.09773 0.03362 D16 0.62901 0.00034 0.00000 -0.04784 -0.04851 0.58051 D17 -2.66930 -0.00018 0.00000 -0.08675 -0.08711 -2.75641 D18 -2.99839 0.00051 0.00000 0.08164 0.08138 -2.91701 D19 -0.01352 0.00000 0.00000 0.04273 0.04277 0.02926 D20 -1.24385 0.00094 0.00000 0.02187 0.02118 -1.22267 D21 1.74102 0.00042 0.00000 -0.01704 -0.01742 1.72360 D22 0.84458 0.00182 0.00000 0.03238 0.03194 0.87652 D23 -1.08413 0.00028 0.00000 0.02522 0.02496 -1.05917 D24 2.94761 0.00153 0.00000 0.05900 0.05882 3.00643 D25 2.96573 -0.00066 0.00000 0.01370 0.01363 2.97937 D26 1.03702 -0.00220 0.00000 0.00654 0.00665 1.04367 D27 -1.21442 -0.00095 0.00000 0.04032 0.04051 -1.17391 D28 -1.20946 0.00036 0.00000 0.02307 0.02304 -1.18642 D29 -3.13817 -0.00118 0.00000 0.01591 0.01606 -3.12211 D30 0.89357 0.00007 0.00000 0.04969 0.04992 0.94349 D31 0.48312 0.00054 0.00000 0.06331 0.06323 0.54635 D32 -1.62700 0.00032 0.00000 0.04129 0.04090 -1.58610 D33 2.63905 0.00060 0.00000 0.05816 0.05754 2.69659 D34 -3.00501 0.00024 0.00000 0.02814 0.02880 -2.97621 D35 1.16805 0.00002 0.00000 0.00612 0.00647 1.17452 D36 -0.84908 0.00030 0.00000 0.02299 0.02312 -0.82597 D37 -1.20061 0.00044 0.00000 0.04556 0.04636 -1.15425 D38 2.97246 0.00022 0.00000 0.02354 0.02403 2.99648 D39 0.95532 0.00050 0.00000 0.04041 0.04068 0.99600 D40 -0.57743 -0.00044 0.00000 -0.00535 -0.00486 -0.58229 D41 2.71953 -0.00047 0.00000 0.00022 0.00038 2.71991 D42 2.92390 -0.00009 0.00000 0.03704 0.03765 2.96155 D43 -0.06233 -0.00011 0.00000 0.04261 0.04288 -0.01944 D44 1.16096 0.00072 0.00000 0.03888 0.03906 1.20002 D45 -1.82526 0.00070 0.00000 0.04444 0.04430 -1.78097 D46 -0.86672 0.00015 0.00000 0.00131 0.00091 -0.86581 D47 1.07546 -0.00070 0.00000 -0.00974 -0.00935 1.06611 D48 -2.96372 -0.00090 0.00000 -0.01723 -0.01718 -2.98090 D49 -2.99573 0.00104 0.00000 0.02570 0.02567 -2.97006 D50 -1.05356 0.00018 0.00000 0.01464 0.01541 -1.03815 D51 1.19045 -0.00001 0.00000 0.00715 0.00758 1.19803 D52 1.18616 0.00071 0.00000 0.00446 0.00426 1.19043 D53 3.12834 -0.00014 0.00000 -0.00660 -0.00600 3.12234 D54 -0.91084 -0.00033 0.00000 -0.01409 -0.01383 -0.92467 D55 0.00599 -0.00034 0.00000 0.00154 0.00167 0.00766 D56 2.99142 -0.00036 0.00000 -0.00210 -0.00161 2.98982 D57 -2.97870 0.00020 0.00000 0.03852 0.03794 -2.94075 D58 0.00673 0.00018 0.00000 0.03488 0.03467 0.04140 D59 -0.03731 0.00020 0.00000 -0.00244 -0.00214 -0.03946 D60 3.09723 0.00016 0.00000 -0.02434 -0.02336 3.07387 D61 -1.93270 -0.00015 0.00000 0.02185 0.02210 -1.91060 D62 0.02524 -0.00023 0.00000 -0.01093 -0.01147 0.01377 D63 2.63527 -0.00024 0.00000 0.11809 0.12058 2.75585 D64 1.21775 -0.00010 0.00000 0.04950 0.04927 1.26702 D65 -3.10749 -0.00017 0.00000 0.01672 0.01569 -3.09180 D66 -0.49746 -0.00018 0.00000 0.14574 0.14774 -0.34972 D67 0.03477 0.00000 0.00000 0.01475 0.01451 0.04927 D68 -3.10419 0.00010 0.00000 0.00781 0.00763 -3.09656 D69 1.89887 0.00109 0.00000 0.00795 0.00767 1.90654 D70 -0.01894 -0.00015 0.00000 -0.02198 -0.02189 -0.04083 D71 -2.69862 -0.00013 0.00000 0.00158 0.00205 -2.69657 D72 -1.24609 0.00095 0.00000 0.01682 0.01640 -1.22969 D73 3.11929 -0.00028 0.00000 -0.01311 -0.01316 3.10612 D74 0.43961 -0.00026 0.00000 0.01045 0.01077 0.45038 D75 0.01297 0.00013 0.00000 -0.01870 -0.01843 -0.00546 D76 -1.83330 -0.00085 0.00000 0.01671 0.01688 -1.81642 D77 1.88209 -0.00112 0.00000 -0.13822 -0.13773 1.74436 D78 1.84262 0.00121 0.00000 -0.01606 -0.01572 1.82690 D79 -0.00365 0.00022 0.00000 0.01935 0.01959 0.01594 D80 -2.57145 -0.00005 0.00000 -0.13557 -0.13502 -2.70647 D81 -1.80138 0.00149 0.00000 -0.03081 -0.03031 -1.83170 D82 2.63553 0.00051 0.00000 0.00459 0.00500 2.64053 D83 0.06773 0.00024 0.00000 -0.15033 -0.14961 -0.08188 Item Value Threshold Converged? Maximum Force 0.014904 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.148699 0.001800 NO RMS Displacement 0.038063 0.001200 NO Predicted change in Energy=-1.653635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448700 0.703347 1.367090 2 6 0 1.773718 1.445044 0.120512 3 6 0 1.921967 -1.255928 -0.144627 4 6 0 1.519990 -0.803408 1.211844 5 1 0 2.179834 1.042738 2.154677 6 1 0 0.431013 0.997129 1.743311 7 1 0 2.251107 -1.220928 1.958696 8 1 0 0.525119 -1.258386 1.477441 9 6 0 2.698860 0.916373 -0.769426 10 6 0 2.780271 -0.476013 -0.904155 11 1 0 1.824404 -2.337172 -0.331144 12 1 0 1.526295 2.514625 0.109943 13 1 0 3.223770 1.564504 -1.486209 14 1 0 3.396830 -0.921324 -1.698015 15 6 0 -1.008142 1.132485 -0.229476 16 8 0 -1.572601 -0.081222 0.220815 17 6 0 -0.916261 -1.131685 -0.443702 18 6 0 0.162145 -0.559692 -1.309131 19 6 0 0.086377 0.832143 -1.179439 20 1 0 0.510541 -1.098640 -2.194299 21 1 0 0.430018 1.560499 -1.912342 22 8 0 -1.522672 2.151241 0.201569 23 8 0 -1.319693 -2.257175 -0.203634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486509 0.000000 3 C 2.519529 2.718000 0.000000 4 C 1.516408 2.512154 1.485386 0.000000 5 H 1.126959 2.112962 3.261466 2.175450 0.000000 6 H 1.124072 2.153361 3.295985 2.170314 1.797130 7 H 2.167184 3.273259 2.129207 1.125453 2.273252 8 H 2.171077 3.272429 2.140629 1.125751 2.914087 9 C 2.484548 1.388297 2.390153 2.876249 2.972496 10 C 2.884878 2.398656 1.386303 2.484541 3.467504 11 H 3.502842 3.809425 1.101542 2.196796 4.210633 12 H 2.206166 1.097877 3.799794 3.496222 2.602787 13 H 3.468974 2.167596 3.383692 3.973583 3.823361 14 H 3.978647 3.397238 2.167994 3.464637 4.492422 15 C 2.961293 2.821158 3.781171 3.495216 3.981888 16 O 3.325320 3.679321 3.704793 3.326832 4.368510 17 C 3.498477 3.767473 2.856645 2.963767 4.589715 18 C 3.226863 2.942789 2.222113 2.873752 4.317037 19 C 2.890903 2.216447 2.966525 3.232415 3.942491 20 H 4.100096 3.663917 2.493596 3.564822 5.126951 21 H 3.539363 2.439540 3.644584 4.066525 4.457642 22 O 3.504838 3.372162 4.857386 4.359863 4.330354 23 O 4.346937 4.835358 3.393278 3.490102 5.357027 6 7 8 9 10 6 H 0.000000 7 H 2.877310 0.000000 8 H 2.273080 1.792217 0.000000 9 C 3.385779 3.494451 3.808299 0.000000 10 C 3.833828 3.005134 3.371916 1.401256 0.000000 11 H 4.166829 2.582914 2.474449 3.397399 2.169317 12 H 2.484014 4.230555 4.136184 2.168550 3.397759 13 H 4.307111 4.535645 4.902514 1.099719 2.167761 14 H 4.931456 3.843694 4.294631 2.174068 1.099391 15 C 2.445685 4.577046 3.313717 3.752348 4.170675 16 O 2.737755 4.352000 2.713901 4.496794 4.513193 17 C 3.336168 3.976392 2.405082 4.167702 3.782363 18 C 3.437060 3.934423 2.895670 2.984120 2.650582 19 C 2.947619 4.330017 3.409079 2.645803 3.007344 20 H 4.461316 4.504652 3.675243 3.298375 2.683991 21 H 3.698808 5.102708 4.409737 2.620840 3.269176 22 O 2.743324 5.357278 4.176944 4.504339 5.161435 23 O 4.176848 4.301173 2.688294 5.151727 4.524706 11 12 13 14 15 11 H 0.000000 12 H 4.880918 0.000000 13 H 4.302961 2.516317 0.000000 14 H 2.519025 4.309682 2.500830 0.000000 15 C 4.480197 2.906697 4.435662 5.077255 0.000000 16 O 4.115047 4.043992 5.350469 5.392859 1.412254 17 C 2.996183 4.423593 5.049367 4.496699 2.276137 18 C 2.622784 3.650493 3.730564 3.277986 2.323507 19 C 3.712802 2.562541 3.236309 3.781887 1.480069 20 H 2.594522 4.404199 3.867213 2.934008 3.338389 21 H 4.431291 2.490345 2.826068 3.873933 2.254669 22 O 5.624283 3.071913 5.071644 6.103326 1.220003 23 O 3.147698 5.564895 6.073984 5.124769 3.404045 16 17 18 19 20 16 O 0.000000 17 C 1.405645 0.000000 18 C 2.361993 1.496363 0.000000 19 C 2.355240 2.324481 1.399916 0.000000 20 H 3.347745 2.258638 1.093329 2.222112 0.000000 21 H 3.355009 3.349212 2.220546 1.088915 2.675257 22 O 2.233105 3.400252 3.531286 2.497247 4.520605 23 O 2.231342 1.219474 2.509864 3.531730 2.941889 21 22 23 21 H 0.000000 22 O 2.937787 0.000000 23 O 4.533850 4.431650 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 -0.986172 -0.751205 1.449633 2 6 0 -1.360263 -1.364793 0.148374 3 6 0 -1.401747 1.352810 0.127345 4 6 0 -0.998026 0.765035 1.430380 5 1 0 -1.718512 -1.130712 2.217546 6 1 0 0.024238 -1.117438 1.778999 7 1 0 -1.699958 1.142452 2.225044 8 1 0 0.018582 1.154778 1.716603 9 6 0 -2.276420 -0.722409 -0.673433 10 6 0 -2.302758 0.678572 -0.682236 11 1 0 -1.262819 2.441725 0.035925 12 1 0 -1.157059 -2.438046 0.038063 13 1 0 -2.838305 -1.282478 -1.435004 14 1 0 -2.912579 1.217213 -1.421590 15 6 0 1.426412 -1.132103 -0.224765 16 8 0 2.046920 0.013148 0.320973 17 6 0 1.424120 1.144010 -0.235003 18 6 0 0.310123 0.694868 -1.127407 19 6 0 0.330769 -0.704890 -1.123466 20 1 0 -0.029346 1.324302 -1.954415 21 1 0 -0.053552 -1.350504 -1.911639 22 8 0 1.905278 -2.204892 0.104197 23 8 0 1.876937 2.226661 0.096571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2136841 0.8784880 0.6770769 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3164095998 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.005790 0.006281 -0.002569 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.505273886304E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002209645 0.003396044 0.000809460 2 6 0.011819247 -0.000991275 -0.000190959 3 6 0.011809699 -0.001889168 0.001726862 4 6 -0.006002314 -0.003208929 0.002609131 5 1 0.000259981 -0.000856582 -0.000315829 6 1 -0.000608547 0.000536541 -0.000145524 7 1 0.001633720 -0.000150027 -0.001343555 8 1 -0.000345019 -0.000069429 0.000771506 9 6 -0.004069561 0.008997274 0.000965509 10 6 -0.001937010 -0.007394571 0.001269007 11 1 -0.001219102 0.000112988 -0.001555611 12 1 0.000171580 0.002660558 0.000617822 13 1 0.000465018 0.000379418 0.000239169 14 1 -0.000680810 0.000317959 -0.000867121 15 6 -0.004713521 0.001310647 0.002230586 16 8 -0.001386663 0.002284026 -0.000156487 17 6 0.006655370 -0.000284065 -0.001219133 18 6 -0.012955801 0.002165916 -0.004144606 19 6 -0.000143035 -0.007852671 -0.005479836 20 1 0.003019444 -0.001357393 0.003468823 21 1 0.000465340 0.002714291 -0.000206923 22 8 0.000458149 0.000984552 0.001199067 23 8 -0.000486522 -0.001806100 -0.000281356 ------------------------------------------------------------------- Cartesian Forces: Max 0.012955801 RMS 0.003682208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007047608 RMS 0.001349635 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 --- -0.03385 0.00724 0.00971 0.01072 0.01249 Eigenvalues --- 0.01607 0.01904 0.02164 0.02569 0.02734 Eigenvalues --- 0.02943 0.03040 0.03255 0.03641 0.03958 Eigenvalues --- 0.04134 0.04180 0.04439 0.04570 0.05082 Eigenvalues --- 0.05539 0.05799 0.06394 0.07160 0.08031 Eigenvalues --- 0.08518 0.08728 0.09492 0.09725 0.10239 Eigenvalues --- 0.10438 0.12924 0.13845 0.14145 0.15652 Eigenvalues --- 0.16456 0.17954 0.19363 0.21405 0.28126 Eigenvalues --- 0.29449 0.30953 0.32126 0.32959 0.35440 Eigenvalues --- 0.37141 0.37496 0.37865 0.38630 0.39519 Eigenvalues --- 0.40015 0.40316 0.40799 0.42033 0.42312 Eigenvalues --- 0.43792 0.46523 0.49307 0.55735 0.62934 Eigenvalues --- 0.76797 1.34777 1.36067 Eigenvectors required to have negative eigenvalues: R11 R7 D66 D80 D63 1 -0.51005 -0.41836 -0.24502 0.24030 -0.22150 D1 D4 D17 D77 D7 1 -0.15816 -0.15799 0.15493 0.14788 -0.14248 RFO step: Lambda0=1.477083442D-03 Lambda=-1.64573187D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02035768 RMS(Int)= 0.00037898 Iteration 2 RMS(Cart)= 0.00033649 RMS(Int)= 0.00019377 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80909 0.00191 0.00000 0.01020 0.01009 2.81919 R2 2.86560 0.00371 0.00000 0.01039 0.01037 2.87596 R3 2.12964 -0.00031 0.00000 -0.00154 -0.00154 2.12811 R4 2.12419 0.00064 0.00000 -0.00045 -0.00045 2.12374 R5 2.62350 -0.00414 0.00000 0.00551 0.00554 2.62904 R6 2.07469 0.00255 0.00000 0.00754 0.00754 2.08222 R7 4.18848 0.00680 0.00000 -0.07658 -0.07656 4.11191 R8 2.80697 0.00250 0.00000 0.01023 0.01031 2.81728 R9 2.61973 -0.00173 0.00000 0.01099 0.01096 2.63069 R10 2.08161 0.00026 0.00000 0.00120 0.00120 2.08281 R11 4.19919 0.00412 0.00000 -0.08845 -0.08845 4.11073 R12 2.12680 0.00023 0.00000 0.00034 0.00034 2.12713 R13 2.12736 0.00051 0.00000 -0.00366 -0.00366 2.12370 R14 2.64799 0.00705 0.00000 -0.00361 -0.00362 2.64437 R15 2.07817 0.00029 0.00000 -0.00034 -0.00034 2.07783 R16 2.07755 0.00012 0.00000 0.00039 0.00039 2.07793 R17 2.66877 -0.00032 0.00000 -0.00375 -0.00380 2.66497 R18 2.79693 0.00469 0.00000 0.01721 0.01734 2.81427 R19 2.30547 0.00105 0.00000 0.00068 0.00068 2.30615 R20 2.65628 0.00321 0.00000 0.00747 0.00730 2.66359 R21 2.82772 -0.00358 0.00000 -0.01459 -0.01463 2.81308 R22 2.30447 0.00177 0.00000 0.00202 0.00202 2.30649 R23 2.64546 -0.00007 0.00000 0.01402 0.01418 2.65964 R24 2.06609 -0.00118 0.00000 -0.00210 -0.00210 2.06399 R25 2.05775 0.00210 0.00000 0.00748 0.00748 2.06523 A1 1.98192 0.00044 0.00000 0.00364 0.00349 1.98541 A2 1.86915 -0.00007 0.00000 0.00212 0.00212 1.87127 A3 1.92647 -0.00028 0.00000 -0.00379 -0.00373 1.92274 A4 1.91802 -0.00084 0.00000 -0.01435 -0.01425 1.90377 A5 1.91402 0.00040 0.00000 0.00514 0.00515 1.91916 A6 1.84913 0.00032 0.00000 0.00722 0.00722 1.85635 A7 2.08663 0.00128 0.00000 -0.00595 -0.00614 2.08050 A8 2.03185 -0.00062 0.00000 -0.00645 -0.00660 2.02525 A9 1.75933 -0.00148 0.00000 -0.00352 -0.00344 1.75589 A10 2.11180 -0.00046 0.00000 -0.00097 -0.00152 2.11028 A11 1.59684 -0.00020 0.00000 0.01461 0.01461 1.61145 A12 1.66311 0.00110 0.00000 0.02766 0.02767 1.69078 A13 2.09035 0.00041 0.00000 -0.00161 -0.00174 2.08861 A14 2.01495 0.00029 0.00000 0.01580 0.01564 2.03059 A15 1.74040 -0.00053 0.00000 0.00509 0.00509 1.74550 A16 2.11097 -0.00013 0.00000 -0.00704 -0.00694 2.10403 A17 1.59774 -0.00024 0.00000 0.02026 0.02024 1.61798 A18 1.72002 -0.00069 0.00000 -0.04532 -0.04523 1.67479 A19 1.99207 -0.00089 0.00000 -0.01450 -0.01447 1.97760 A20 1.91334 0.00054 0.00000 0.00637 0.00642 1.91976 A21 1.89356 -0.00141 0.00000 -0.02181 -0.02178 1.87178 A22 1.90868 0.00056 0.00000 0.01895 0.01896 1.92764 A23 1.84170 0.00066 0.00000 0.01709 0.01726 1.85896 A24 2.07002 -0.00062 0.00000 -0.00935 -0.00940 2.06062 A25 2.10768 0.00008 0.00000 0.00190 0.00186 2.10953 A26 2.08890 0.00061 0.00000 0.01021 0.01021 2.09910 A27 2.06051 0.00066 0.00000 0.00363 0.00352 2.06403 A28 2.11176 -0.00008 0.00000 -0.00429 -0.00428 2.10748 A29 2.09960 -0.00060 0.00000 -0.00160 -0.00160 2.09800 A30 1.90268 -0.00160 0.00000 -0.00067 -0.00053 1.90215 A31 2.02242 0.00102 0.00000 0.00535 0.00520 2.02762 A32 2.35760 0.00060 0.00000 -0.00412 -0.00427 2.35333 A33 1.88062 0.00032 0.00000 0.00294 0.00282 1.88344 A34 1.90103 0.00035 0.00000 0.00154 0.00145 1.90248 A35 2.02883 0.00043 0.00000 -0.00277 -0.00276 2.02607 A36 2.35332 -0.00078 0.00000 0.00128 0.00129 2.35461 A37 1.71924 -0.00072 0.00000 0.01261 0.01267 1.73191 A38 1.88160 0.00009 0.00000 -0.01018 -0.01014 1.87146 A39 1.58826 -0.00141 0.00000 -0.03183 -0.03168 1.55658 A40 1.86237 0.00111 0.00000 0.00611 0.00620 1.86857 A41 2.10536 -0.00049 0.00000 -0.00048 -0.00070 2.10466 A42 2.19241 0.00043 0.00000 0.01141 0.01085 2.20326 A43 1.70159 0.00045 0.00000 0.01687 0.01703 1.71862 A44 1.86300 0.00021 0.00000 0.01668 0.01663 1.87962 A45 1.54033 -0.00087 0.00000 0.02167 0.02162 1.56195 A46 1.87679 -0.00014 0.00000 -0.00874 -0.00903 1.86775 A47 2.12897 -0.00058 0.00000 -0.02783 -0.02828 2.10068 A48 2.19640 0.00083 0.00000 0.01168 0.01056 2.20696 A49 3.88563 -0.00230 0.00000 -0.03631 -0.03625 3.84938 A50 2.13245 -0.00082 0.00000 -0.03099 -0.03092 2.10153 D1 -0.56735 0.00092 0.00000 -0.03171 -0.03174 -0.59909 D2 2.91427 0.00044 0.00000 0.00994 0.00984 2.92412 D3 1.14256 0.00015 0.00000 -0.01818 -0.01824 1.12432 D4 1.55317 0.00010 0.00000 -0.04600 -0.04601 1.50716 D5 -1.24839 -0.00039 0.00000 -0.00435 -0.00442 -1.25281 D6 -3.02010 -0.00067 0.00000 -0.03247 -0.03251 -3.05261 D7 -2.72480 0.00029 0.00000 -0.03823 -0.03821 -2.76301 D8 0.75683 -0.00020 0.00000 0.00342 0.00337 0.76020 D9 -1.01488 -0.00048 0.00000 -0.02470 -0.02471 -1.03960 D10 0.01711 -0.00025 0.00000 0.01067 0.01063 0.02773 D11 -2.13061 -0.00076 0.00000 -0.00863 -0.00867 -2.13928 D12 -2.07589 0.00015 0.00000 0.01574 0.01571 -2.06019 D13 2.05958 -0.00037 0.00000 -0.00356 -0.00359 2.05599 D14 2.18133 0.00001 0.00000 0.01229 0.01225 2.19358 D15 0.03362 -0.00051 0.00000 -0.00701 -0.00704 0.02657 D16 0.58051 -0.00113 0.00000 0.02477 0.02470 0.60521 D17 -2.75641 -0.00067 0.00000 0.04201 0.04194 -2.71447 D18 -2.91701 -0.00063 0.00000 -0.01997 -0.02003 -2.93703 D19 0.02926 -0.00017 0.00000 -0.00273 -0.00278 0.02647 D20 -1.22267 0.00050 0.00000 0.02121 0.02115 -1.20152 D21 1.72360 0.00095 0.00000 0.03845 0.03839 1.76199 D22 0.87652 -0.00045 0.00000 0.00274 0.00280 0.87933 D23 -1.05917 -0.00052 0.00000 0.00159 0.00154 -1.05764 D24 3.00643 -0.00113 0.00000 -0.02163 -0.02146 2.98497 D25 2.97937 0.00060 0.00000 -0.00042 -0.00054 2.97883 D26 1.04367 0.00053 0.00000 -0.00157 -0.00180 1.04187 D27 -1.17391 -0.00008 0.00000 -0.02479 -0.02480 -1.19871 D28 -1.18642 0.00021 0.00000 0.00282 0.00293 -1.18349 D29 -3.12211 0.00014 0.00000 0.00167 0.00166 -3.12045 D30 0.94349 -0.00047 0.00000 -0.02155 -0.02134 0.92216 D31 0.54635 -0.00130 0.00000 0.01271 0.01269 0.55904 D32 -1.58610 -0.00048 0.00000 0.04370 0.04362 -1.54249 D33 2.69659 -0.00080 0.00000 0.02521 0.02516 2.72175 D34 -2.97621 0.00019 0.00000 0.03073 0.03087 -2.94535 D35 1.17452 0.00100 0.00000 0.06172 0.06179 1.23631 D36 -0.82597 0.00069 0.00000 0.04322 0.04333 -0.78264 D37 -1.15425 -0.00080 0.00000 -0.01381 -0.01381 -1.16806 D38 2.99648 0.00002 0.00000 0.01718 0.01712 3.01360 D39 0.99600 -0.00030 0.00000 -0.00132 -0.00134 0.99465 D40 -0.58229 0.00109 0.00000 -0.02315 -0.02318 -0.60546 D41 2.71991 0.00126 0.00000 -0.00716 -0.00724 2.71267 D42 2.96155 -0.00058 0.00000 -0.04728 -0.04716 2.91439 D43 -0.01944 -0.00041 0.00000 -0.03129 -0.03122 -0.05066 D44 1.20002 0.00039 0.00000 -0.00551 -0.00553 1.19450 D45 -1.78097 0.00056 0.00000 0.01048 0.01041 -1.77056 D46 -0.86581 -0.00017 0.00000 0.00132 0.00129 -0.86452 D47 1.06611 0.00077 0.00000 0.01014 0.01014 1.07625 D48 -2.98090 0.00067 0.00000 0.00631 0.00658 -2.97432 D49 -2.97006 -0.00047 0.00000 -0.00206 -0.00221 -2.97228 D50 -1.03815 0.00048 0.00000 0.00676 0.00664 -1.03150 D51 1.19803 0.00037 0.00000 0.00292 0.00308 1.20111 D52 1.19043 -0.00020 0.00000 0.00683 0.00683 1.19726 D53 3.12234 0.00074 0.00000 0.01565 0.01569 3.13803 D54 -0.92467 0.00064 0.00000 0.01181 0.01213 -0.91254 D55 0.00766 0.00005 0.00000 0.00015 0.00012 0.00779 D56 2.98982 -0.00007 0.00000 -0.01598 -0.01598 2.97383 D57 -2.94075 -0.00034 0.00000 -0.01597 -0.01607 -2.95682 D58 0.04140 -0.00046 0.00000 -0.03210 -0.03218 0.00922 D59 -0.03946 0.00042 0.00000 0.01755 0.01760 -0.02186 D60 3.07387 0.00094 0.00000 0.03386 0.03418 3.10805 D61 -1.91060 -0.00015 0.00000 -0.02767 -0.02765 -1.93825 D62 0.01377 0.00021 0.00000 -0.00540 -0.00552 0.00825 D63 2.75585 0.00069 0.00000 -0.05963 -0.05865 2.69720 D64 1.26702 -0.00081 0.00000 -0.04869 -0.04888 1.21814 D65 -3.09180 -0.00045 0.00000 -0.02642 -0.02675 -3.11855 D66 -0.34972 0.00004 0.00000 -0.08066 -0.07988 -0.42960 D67 0.04927 -0.00076 0.00000 -0.02236 -0.02244 0.02683 D68 -3.09656 -0.00031 0.00000 -0.01087 -0.01087 -3.10743 D69 1.90654 0.00105 0.00000 0.01467 0.01481 1.92135 D70 -0.04083 0.00092 0.00000 0.01915 0.01911 -0.02172 D71 -2.69657 -0.00116 0.00000 -0.01533 -0.01504 -2.71161 D72 -1.22969 0.00048 0.00000 0.00015 0.00015 -1.22954 D73 3.10612 0.00035 0.00000 0.00462 0.00446 3.11058 D74 0.45038 -0.00173 0.00000 -0.02986 -0.02970 0.42068 D75 -0.00546 0.00020 0.00000 0.00145 0.00146 -0.00400 D76 -1.81642 -0.00033 0.00000 -0.02069 -0.02068 -1.83710 D77 1.74436 -0.00041 0.00000 0.04806 0.04845 1.79281 D78 1.82690 -0.00011 0.00000 0.01409 0.01416 1.84106 D79 0.01594 -0.00065 0.00000 -0.00804 -0.00798 0.00796 D80 -2.70647 -0.00073 0.00000 0.06070 0.06115 -2.64532 D81 -1.83170 0.00178 0.00000 0.04641 0.04655 -1.78514 D82 2.64053 0.00125 0.00000 0.02428 0.02441 2.66495 D83 -0.08188 0.00117 0.00000 0.09302 0.09354 0.01167 Item Value Threshold Converged? Maximum Force 0.007048 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.098256 0.001800 NO RMS Displacement 0.020339 0.001200 NO Predicted change in Energy=-9.389238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443896 0.711330 1.359892 2 6 0 1.763956 1.449857 0.103803 3 6 0 1.899812 -1.247556 -0.153112 4 6 0 1.499057 -0.802367 1.212104 5 1 0 2.193869 1.032969 2.135965 6 1 0 0.435437 1.022590 1.746068 7 1 0 2.258019 -1.214860 1.933818 8 1 0 0.509615 -1.252592 1.497162 9 6 0 2.706516 0.921809 -0.772704 10 6 0 2.779316 -0.469732 -0.901050 11 1 0 1.772409 -2.319615 -0.375035 12 1 0 1.531497 2.526922 0.103368 13 1 0 3.257364 1.572064 -1.467488 14 1 0 3.395083 -0.920846 -1.692528 15 6 0 -1.009818 1.122833 -0.222271 16 8 0 -1.587654 -0.091378 0.202673 17 6 0 -0.909355 -1.144089 -0.444186 18 6 0 0.173265 -0.574394 -1.292343 19 6 0 0.107273 0.825343 -1.161132 20 1 0 0.549191 -1.124748 -2.157633 21 1 0 0.412306 1.562587 -1.907991 22 8 0 -1.511770 2.142498 0.222269 23 8 0 -1.317694 -2.270072 -0.209353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491851 0.000000 3 C 2.516798 2.713024 0.000000 4 C 1.521894 2.524087 1.490843 0.000000 5 H 1.126145 2.118562 3.244555 2.169042 0.000000 6 H 1.123835 2.155123 3.302248 2.178732 1.801169 7 H 2.168501 3.270133 2.117701 1.125631 2.257812 8 H 2.179154 3.289080 2.157795 1.123813 2.910081 9 C 2.487263 1.391229 2.395999 2.893130 2.955592 10 C 2.879255 2.392803 1.392102 2.493016 3.438651 11 H 3.507780 3.799773 1.102176 2.212639 4.209818 12 H 2.209729 1.101866 3.801069 3.509204 2.608081 13 H 3.467507 2.171212 3.394229 3.988707 3.795593 14 H 3.973461 3.392287 2.170801 3.470711 4.462921 15 C 2.948438 2.811955 3.753594 3.472503 3.979066 16 O 3.342722 3.690321 3.691307 3.324491 4.393369 17 C 3.497866 3.765029 2.826101 2.942876 4.585495 18 C 3.209663 2.928672 2.175307 2.842877 4.291825 19 C 2.855717 2.175931 2.919967 3.196678 3.907409 20 H 4.067512 3.635703 2.420199 3.515864 5.078946 21 H 3.530987 2.426310 3.631691 4.063130 4.450623 22 O 3.475398 3.350249 4.824134 4.326324 4.315675 23 O 4.356336 4.840713 3.376543 3.479767 5.361126 6 7 8 9 10 6 H 0.000000 7 H 2.891927 0.000000 8 H 2.289958 1.802501 0.000000 9 C 3.392959 3.477322 3.834930 0.000000 10 C 3.837711 2.977153 3.393498 1.399342 0.000000 11 H 4.178146 2.605207 2.497661 3.396693 2.170857 12 H 2.482504 4.228394 4.155915 2.173606 3.397918 13 H 4.311861 4.509382 4.931324 1.099541 2.172168 14 H 4.935624 3.811790 4.313943 2.171538 1.099595 15 C 2.444007 4.559856 3.302691 3.762250 4.165878 16 O 2.777749 4.364433 2.724455 4.518606 4.520153 17 C 3.361574 3.961334 2.407090 4.177365 3.777535 18 C 3.442534 3.894164 2.890402 2.987643 2.637341 19 C 2.932305 4.285657 3.397973 2.629876 2.980717 20 H 4.456779 4.434882 3.657244 3.280316 2.642254 21 H 3.693816 5.087275 4.419250 2.638726 3.278260 22 O 2.714364 5.330344 4.151865 4.502665 5.147719 23 O 4.211741 4.300276 2.699355 5.167178 4.528262 11 12 13 14 15 11 H 0.000000 12 H 4.876047 0.000000 13 H 4.306241 2.521500 0.000000 14 H 2.515037 4.311067 2.506832 0.000000 15 C 4.428834 2.921607 4.467798 5.073601 0.000000 16 O 4.072936 4.073629 5.388013 5.395134 1.410241 17 C 2.928908 4.442285 5.078010 4.487358 2.279972 18 C 2.538604 3.662099 3.761599 3.265010 2.329231 19 C 3.644364 2.553966 3.251849 3.760485 1.489246 20 H 2.470147 4.405876 3.883722 2.890848 3.350783 21 H 4.389912 2.495615 2.878974 3.887264 2.248882 22 O 5.572527 3.069755 5.091691 6.093252 1.220364 23 O 3.094938 5.588098 6.105413 5.121570 3.406869 16 17 18 19 20 16 O 0.000000 17 C 1.409510 0.000000 18 C 2.359918 1.488619 0.000000 19 C 2.360745 2.329422 1.407422 0.000000 20 H 3.347387 2.250251 1.092216 2.234090 0.000000 21 H 3.345197 3.348971 2.236706 1.092873 2.702374 22 O 2.235249 3.407157 3.537640 2.503996 4.537222 23 O 2.233686 1.220543 2.504226 3.538080 2.931351 21 22 23 21 H 0.000000 22 O 2.928544 0.000000 23 O 4.535146 4.437875 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 -0.988569 -0.753931 1.441204 2 6 0 -1.377640 -1.345722 0.128182 3 6 0 -1.353904 1.367185 0.136722 4 6 0 -0.954287 0.767577 1.441861 5 1 0 -1.741361 -1.105477 2.201415 6 1 0 0.006439 -1.160225 1.769667 7 1 0 -1.672385 1.151211 2.219168 8 1 0 0.066156 1.128808 1.743794 9 6 0 -2.303305 -0.679874 -0.668882 10 6 0 -2.293687 0.719408 -0.660236 11 1 0 -1.165799 2.446491 0.016279 12 1 0 -1.211294 -2.429343 0.017727 13 1 0 -2.906289 -1.225428 -1.408997 14 1 0 -2.896247 1.281299 -1.388460 15 6 0 1.403967 -1.151782 -0.235331 16 8 0 2.062947 -0.021105 0.290114 17 6 0 1.437479 1.127944 -0.234476 18 6 0 0.305712 0.708684 -1.105860 19 6 0 0.288856 -0.698623 -1.112273 20 1 0 -0.052902 1.362313 -1.904046 21 1 0 -0.075140 -1.339929 -1.918874 22 8 0 1.851489 -2.237816 0.095641 23 8 0 1.918201 2.199557 0.097603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2173226 0.8831358 0.6775303 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6757286133 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.003584 -0.003272 0.009016 Ang= -1.17 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) = -0.503033708981E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001122760 0.001457792 -0.000705915 2 6 0.001396429 -0.000623485 0.003133684 3 6 0.000947832 -0.000352833 0.001297346 4 6 0.000421530 0.000068557 -0.001869489 5 1 -0.000036468 0.000180642 -0.000091710 6 1 -0.000215680 0.000007279 -0.000165954 7 1 -0.000059389 -0.000322383 0.000230911 8 1 0.000221001 -0.000249086 -0.000005301 9 6 0.000595822 -0.000557547 -0.001081841 10 6 0.000311127 -0.000025544 -0.000599917 11 1 0.000923571 -0.000286685 0.001199975 12 1 0.000323181 0.000056534 0.000248719 13 1 0.000173168 -0.000084130 0.000038854 14 1 -0.000062489 0.000051314 -0.000105320 15 6 -0.000403837 -0.000733740 -0.001039247 16 8 -0.000059488 0.000673550 -0.000058398 17 6 0.000087282 0.000195680 -0.000235677 18 6 -0.001692098 0.001288245 -0.000829433 19 6 -0.002341121 -0.000258970 0.000192170 20 1 -0.000209601 0.000015856 -0.000233603 21 1 0.000196755 -0.000491583 0.000186890 22 8 0.000247568 -0.000076002 0.000437855 23 8 0.000357665 0.000066539 0.000055400 ------------------------------------------------------------------- Cartesian Forces: Max 0.003133684 RMS 0.000776989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002389963 RMS 0.000392706 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 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02973 0.00789 0.00979 0.01076 0.01286 Eigenvalues --- 0.01704 0.01940 0.02184 0.02663 0.02733 Eigenvalues --- 0.02938 0.03025 0.03279 0.03706 0.03967 Eigenvalues --- 0.04153 0.04221 0.04442 0.04649 0.05079 Eigenvalues --- 0.05502 0.05863 0.06403 0.07162 0.08022 Eigenvalues --- 0.08530 0.08747 0.09521 0.09735 0.10280 Eigenvalues --- 0.10401 0.12936 0.13878 0.14154 0.15647 Eigenvalues --- 0.16461 0.17970 0.19366 0.21438 0.28287 Eigenvalues --- 0.29464 0.30983 0.32137 0.32977 0.35453 Eigenvalues --- 0.37187 0.37501 0.37878 0.38629 0.39529 Eigenvalues --- 0.40038 0.40311 0.40799 0.42032 0.42359 Eigenvalues --- 0.43785 0.46524 0.49301 0.55715 0.62948 Eigenvalues --- 0.76834 1.34777 1.36069 Eigenvectors required to have negative eigenvalues: R11 R7 D66 D80 D63 1 -0.47182 -0.42066 -0.25502 0.24469 -0.22539 D4 D1 D17 D77 D7 1 -0.15957 -0.15612 0.15599 0.15060 -0.14119 RFO step: Lambda0=1.208219591D-04 Lambda=-2.51995444D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00845698 RMS(Int)= 0.00006853 Iteration 2 RMS(Cart)= 0.00006330 RMS(Int)= 0.00002646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81919 -0.00155 0.00000 -0.00428 -0.00427 2.81492 R2 2.87596 0.00053 0.00000 -0.00001 0.00001 2.87597 R3 2.12811 -0.00004 0.00000 -0.00004 -0.00004 2.12806 R4 2.12374 0.00014 0.00000 -0.00012 -0.00012 2.12362 R5 2.62904 0.00145 0.00000 0.00785 0.00786 2.63690 R6 2.08222 -0.00001 0.00000 0.00069 0.00069 2.08291 R7 4.11191 0.00176 0.00000 -0.03230 -0.03232 4.07960 R8 2.81728 -0.00116 0.00000 -0.00656 -0.00656 2.81072 R9 2.63069 0.00032 0.00000 -0.00036 -0.00036 2.63033 R10 2.08281 -0.00007 0.00000 -0.00037 -0.00037 2.08244 R11 4.11073 0.00239 0.00000 0.00967 0.00967 4.12040 R12 2.12713 0.00023 0.00000 0.00068 0.00068 2.12782 R13 2.12370 -0.00010 0.00000 0.00123 0.00123 2.12493 R14 2.64437 -0.00022 0.00000 -0.00350 -0.00349 2.64089 R15 2.07783 0.00001 0.00000 -0.00020 -0.00020 2.07763 R16 2.07793 0.00002 0.00000 0.00003 0.00003 2.07797 R17 2.66497 -0.00061 0.00000 -0.00203 -0.00204 2.66293 R18 2.81427 -0.00041 0.00000 -0.00090 -0.00089 2.81338 R19 2.30615 -0.00001 0.00000 0.00029 0.00029 2.30644 R20 2.66359 0.00010 0.00000 0.00144 0.00142 2.66500 R21 2.81308 -0.00042 0.00000 -0.00291 -0.00291 2.81017 R22 2.30649 -0.00017 0.00000 0.00008 0.00008 2.30657 R23 2.65964 -0.00064 0.00000 0.00460 0.00459 2.66423 R24 2.06399 0.00010 0.00000 -0.00005 -0.00005 2.06394 R25 2.06523 -0.00040 0.00000 0.00011 0.00011 2.06534 A1 1.98541 -0.00032 0.00000 -0.00543 -0.00542 1.97999 A2 1.87127 -0.00008 0.00000 -0.00004 -0.00005 1.87122 A3 1.92274 0.00004 0.00000 0.00405 0.00404 1.92679 A4 1.90377 -0.00009 0.00000 0.00143 0.00140 1.90518 A5 1.91916 0.00042 0.00000 -0.00083 -0.00081 1.91835 A6 1.85635 0.00003 0.00000 0.00126 0.00126 1.85761 A7 2.08050 0.00039 0.00000 0.00093 0.00088 2.08138 A8 2.02525 -0.00023 0.00000 -0.00073 -0.00076 2.02448 A9 1.75589 -0.00046 0.00000 0.00165 0.00164 1.75753 A10 2.11028 -0.00012 0.00000 -0.00678 -0.00685 2.10343 A11 1.61145 0.00032 0.00000 0.00844 0.00845 1.61990 A12 1.69078 0.00000 0.00000 0.00651 0.00653 1.69731 A13 2.08861 0.00027 0.00000 0.00316 0.00310 2.09171 A14 2.03059 -0.00032 0.00000 -0.00839 -0.00832 2.02227 A15 1.74550 -0.00077 0.00000 -0.01049 -0.01046 1.73504 A16 2.10403 -0.00004 0.00000 0.00173 0.00168 2.10571 A17 1.61798 0.00040 0.00000 -0.00339 -0.00339 1.61459 A18 1.67479 0.00059 0.00000 0.02383 0.02381 1.69860 A19 1.97760 0.00045 0.00000 0.00544 0.00544 1.98303 A20 1.91976 0.00017 0.00000 -0.00110 -0.00108 1.91868 A21 1.87178 -0.00016 0.00000 0.00684 0.00685 1.87863 A22 1.92764 -0.00031 0.00000 -0.00689 -0.00688 1.92076 A23 1.85896 -0.00005 0.00000 -0.00492 -0.00491 1.85405 A24 2.06062 -0.00009 0.00000 -0.00055 -0.00054 2.06008 A25 2.10953 0.00018 0.00000 -0.00103 -0.00104 2.10850 A26 2.09910 -0.00006 0.00000 0.00248 0.00246 2.10156 A27 2.06403 -0.00027 0.00000 -0.00115 -0.00115 2.06289 A28 2.10748 0.00017 0.00000 -0.00022 -0.00023 2.10725 A29 2.09800 0.00013 0.00000 0.00225 0.00225 2.10025 A30 1.90215 0.00013 0.00000 0.00054 0.00056 1.90271 A31 2.02762 -0.00019 0.00000 -0.00006 -0.00008 2.02754 A32 2.35333 0.00006 0.00000 -0.00039 -0.00041 2.35292 A33 1.88344 -0.00026 0.00000 0.00003 0.00002 1.88346 A34 1.90248 0.00011 0.00000 0.00102 0.00102 1.90350 A35 2.02607 0.00016 0.00000 -0.00152 -0.00153 2.02454 A36 2.35461 -0.00027 0.00000 0.00052 0.00052 2.35513 A37 1.73191 0.00014 0.00000 0.00415 0.00413 1.73604 A38 1.87146 -0.00011 0.00000 0.00048 0.00047 1.87193 A39 1.55658 -0.00001 0.00000 0.00490 0.00492 1.56151 A40 1.86857 -0.00012 0.00000 -0.00115 -0.00114 1.86743 A41 2.10466 -0.00001 0.00000 -0.00098 -0.00102 2.10364 A42 2.20326 0.00013 0.00000 -0.00255 -0.00257 2.20069 A43 1.71862 0.00008 0.00000 0.00838 0.00839 1.72701 A44 1.87962 -0.00010 0.00000 -0.00089 -0.00091 1.87871 A45 1.56195 0.00004 0.00000 0.01259 0.01260 1.57456 A46 1.86775 0.00015 0.00000 -0.00031 -0.00033 1.86742 A47 2.10068 0.00009 0.00000 0.00266 0.00248 2.10316 A48 2.20696 -0.00025 0.00000 -0.01210 -0.01212 2.19483 A49 3.84938 0.00028 0.00000 0.01228 0.01228 3.86166 A50 2.10153 0.00000 0.00000 0.00833 0.00832 2.10985 D1 -0.59909 0.00050 0.00000 -0.00624 -0.00623 -0.60532 D2 2.92412 0.00039 0.00000 0.01313 0.01317 2.93728 D3 1.12432 0.00072 0.00000 0.00494 0.00497 1.12928 D4 1.50716 0.00014 0.00000 -0.00785 -0.00785 1.49932 D5 -1.25281 0.00004 0.00000 0.01152 0.01154 -1.24127 D6 -3.05261 0.00036 0.00000 0.00333 0.00334 -3.04927 D7 -2.76301 0.00016 0.00000 -0.00428 -0.00428 -2.76729 D8 0.76020 0.00005 0.00000 0.01509 0.01511 0.77531 D9 -1.03960 0.00037 0.00000 0.00690 0.00691 -1.03269 D10 0.02773 -0.00018 0.00000 0.00907 0.00908 0.03681 D11 -2.13928 -0.00023 0.00000 0.01497 0.01496 -2.12432 D12 -2.06019 0.00019 0.00000 0.01164 0.01166 -2.04853 D13 2.05599 0.00014 0.00000 0.01754 0.01754 2.07353 D14 2.19358 -0.00004 0.00000 0.00977 0.00979 2.20337 D15 0.02657 -0.00009 0.00000 0.01567 0.01567 0.04225 D16 0.60521 -0.00031 0.00000 0.00542 0.00543 0.61064 D17 -2.71447 -0.00012 0.00000 0.01138 0.01138 -2.70309 D18 -2.93703 -0.00021 0.00000 -0.01345 -0.01339 -2.95043 D19 0.02647 -0.00002 0.00000 -0.00749 -0.00744 0.01903 D20 -1.20152 -0.00003 0.00000 -0.00159 -0.00159 -1.20311 D21 1.76199 0.00016 0.00000 0.00437 0.00436 1.76635 D22 0.87933 -0.00032 0.00000 -0.00671 -0.00671 0.87261 D23 -1.05764 -0.00048 0.00000 -0.00946 -0.00945 -1.06708 D24 2.98497 -0.00021 0.00000 -0.00125 -0.00123 2.98374 D25 2.97883 0.00009 0.00000 -0.00346 -0.00347 2.97536 D26 1.04187 -0.00007 0.00000 -0.00621 -0.00621 1.03566 D27 -1.19871 0.00020 0.00000 0.00200 0.00201 -1.19670 D28 -1.18349 0.00003 0.00000 -0.00815 -0.00814 -1.19163 D29 -3.12045 -0.00014 0.00000 -0.01090 -0.01087 -3.13132 D30 0.92216 0.00014 0.00000 -0.00268 -0.00265 0.91950 D31 0.55904 -0.00010 0.00000 -0.01007 -0.01010 0.54894 D32 -1.54249 -0.00009 0.00000 -0.01841 -0.01842 -1.56091 D33 2.72175 0.00022 0.00000 -0.01280 -0.01281 2.70894 D34 -2.94535 -0.00035 0.00000 -0.01993 -0.01995 -2.96529 D35 1.23631 -0.00035 0.00000 -0.02827 -0.02827 1.20804 D36 -0.78264 -0.00004 0.00000 -0.02266 -0.02266 -0.80529 D37 -1.16806 -0.00018 0.00000 -0.00057 -0.00058 -1.16864 D38 3.01360 -0.00017 0.00000 -0.00890 -0.00891 3.00469 D39 0.99465 0.00014 0.00000 -0.00330 -0.00330 0.99136 D40 -0.60546 0.00048 0.00000 0.01007 0.01006 -0.59540 D41 2.71267 0.00024 0.00000 0.00421 0.00421 2.71688 D42 2.91439 0.00080 0.00000 0.02245 0.02245 2.93684 D43 -0.05066 0.00056 0.00000 0.01659 0.01660 -0.03406 D44 1.19450 -0.00012 0.00000 -0.00360 -0.00360 1.19089 D45 -1.77056 -0.00036 0.00000 -0.00946 -0.00945 -1.78001 D46 -0.86452 0.00013 0.00000 -0.00590 -0.00588 -0.87040 D47 1.07625 0.00002 0.00000 -0.00537 -0.00535 1.07090 D48 -2.97432 0.00013 0.00000 -0.00612 -0.00611 -2.98043 D49 -2.97228 -0.00012 0.00000 -0.00668 -0.00668 -2.97896 D50 -1.03150 -0.00023 0.00000 -0.00615 -0.00615 -1.03765 D51 1.20111 -0.00012 0.00000 -0.00690 -0.00690 1.19421 D52 1.19726 -0.00021 0.00000 -0.01073 -0.01077 1.18649 D53 3.13803 -0.00032 0.00000 -0.01020 -0.01024 3.12779 D54 -0.91254 -0.00021 0.00000 -0.01096 -0.01100 -0.92353 D55 0.00779 -0.00004 0.00000 -0.00586 -0.00584 0.00194 D56 2.97383 0.00021 0.00000 -0.00029 -0.00028 2.97356 D57 -2.95682 -0.00025 0.00000 -0.01142 -0.01140 -2.96822 D58 0.00922 0.00000 0.00000 -0.00585 -0.00583 0.00339 D59 -0.02186 -0.00002 0.00000 0.00512 0.00512 -0.01674 D60 3.10805 0.00022 0.00000 0.01227 0.01225 3.12030 D61 -1.93825 0.00014 0.00000 -0.00571 -0.00570 -1.94395 D62 0.00825 0.00010 0.00000 -0.00351 -0.00351 0.00473 D63 2.69720 0.00002 0.00000 -0.02603 -0.02611 2.67109 D64 1.21814 -0.00016 0.00000 -0.01476 -0.01473 1.20341 D65 -3.11855 -0.00020 0.00000 -0.01256 -0.01255 -3.13110 D66 -0.42960 -0.00028 0.00000 -0.03509 -0.03514 -0.46474 D67 0.02683 -0.00006 0.00000 -0.00474 -0.00473 0.02210 D68 -3.10743 -0.00009 0.00000 -0.00658 -0.00659 -3.11402 D69 1.92135 0.00002 0.00000 0.00438 0.00435 1.92570 D70 -0.02172 0.00012 0.00000 0.00256 0.00256 -0.01916 D71 -2.71161 0.00009 0.00000 0.01247 0.01244 -2.69917 D72 -1.22954 0.00007 0.00000 0.00670 0.00669 -1.22285 D73 3.11058 0.00017 0.00000 0.00489 0.00490 3.11548 D74 0.42068 0.00013 0.00000 0.01479 0.01479 0.43547 D75 -0.00400 -0.00008 0.00000 0.00512 0.00514 0.00114 D76 -1.83710 -0.00019 0.00000 -0.00381 -0.00378 -1.84088 D77 1.79281 -0.00023 0.00000 0.01521 0.01516 1.80797 D78 1.84106 -0.00002 0.00000 0.00951 0.00950 1.85056 D79 0.00796 -0.00013 0.00000 0.00057 0.00058 0.00854 D80 -2.64532 -0.00017 0.00000 0.01960 0.01952 -2.62580 D81 -1.78514 -0.00003 0.00000 -0.00057 -0.00055 -1.78569 D82 2.66495 -0.00015 0.00000 -0.00950 -0.00947 2.65547 D83 0.01167 -0.00018 0.00000 0.00953 0.00947 0.02114 Item Value Threshold Converged? Maximum Force 0.002390 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.042379 0.001800 NO RMS Displacement 0.008457 0.001200 NO Predicted change in Energy=-6.653123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441171 0.713748 1.355563 2 6 0 1.758162 1.445755 0.097562 3 6 0 1.906840 -1.249671 -0.151251 4 6 0 1.498056 -0.799738 1.206221 5 1 0 2.193820 1.037429 2.128156 6 1 0 0.433167 1.022330 1.744883 7 1 0 2.242969 -1.214361 1.941782 8 1 0 0.504001 -1.249425 1.478355 9 6 0 2.707023 0.917102 -0.778392 10 6 0 2.782612 -0.472680 -0.904063 11 1 0 1.794835 -2.326898 -0.354727 12 1 0 1.537337 2.525638 0.098259 13 1 0 3.261615 1.569263 -1.468226 14 1 0 3.400413 -0.926229 -1.692583 15 6 0 -1.012328 1.122745 -0.214022 16 8 0 -1.593411 -0.092557 0.199645 17 6 0 -0.909749 -1.142675 -0.447418 18 6 0 0.174925 -0.570480 -1.288534 19 6 0 0.107527 0.830992 -1.150643 20 1 0 0.546674 -1.114083 -2.159843 21 1 0 0.402326 1.562090 -1.907672 22 8 0 -1.509364 2.139837 0.242203 23 8 0 -1.317029 -2.269577 -0.214958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489591 0.000000 3 C 2.518403 2.710966 0.000000 4 C 1.521900 2.517741 1.487371 0.000000 5 H 1.126121 2.116563 3.241741 2.170078 0.000000 6 H 1.123773 2.156054 3.305908 2.178090 1.801950 7 H 2.168902 3.272980 2.120145 1.125992 2.260025 8 H 2.178857 3.277729 2.150250 1.124465 2.916751 9 C 2.489477 1.395387 2.393429 2.889261 2.953960 10 C 2.883224 2.394398 1.391911 2.492057 3.438235 11 H 3.506522 3.799844 1.101982 2.203827 4.200309 12 H 2.207489 1.102231 3.801546 3.505318 2.601196 13 H 3.466945 2.174240 3.393557 3.984342 3.789064 14 H 3.977354 3.395277 2.170502 3.469585 4.462047 15 C 2.941179 2.806606 3.762159 3.466274 3.971456 16 O 3.345888 3.689155 3.703214 3.327231 4.397629 17 C 3.496266 3.756957 2.834138 2.941029 4.584602 18 C 3.200605 2.914293 2.180423 2.833203 4.281948 19 C 2.841377 2.158830 2.926683 3.185539 3.891755 20 H 4.061917 3.621650 2.429584 3.512026 5.072379 21 H 3.528114 2.423384 3.640684 4.058963 4.446642 22 O 3.461063 3.343561 4.828460 4.314511 4.299499 23 O 4.355965 4.833028 3.381951 3.479206 5.362139 6 7 8 9 10 6 H 0.000000 7 H 2.883910 0.000000 8 H 2.288433 1.800001 0.000000 9 C 3.398295 3.486807 3.826232 0.000000 10 C 3.843418 2.990006 3.386933 1.397498 0.000000 11 H 4.180888 2.590852 2.487446 3.396338 2.171542 12 H 2.488072 4.228958 4.150127 2.173493 3.397833 13 H 4.315476 4.518225 4.922579 1.099436 2.171925 14 H 4.941417 3.825089 4.306797 2.171267 1.099613 15 C 2.436565 4.550441 3.284902 3.767542 4.174099 16 O 2.781681 4.360194 2.715249 4.524345 4.529044 17 C 3.361079 3.956393 2.391377 4.175316 3.780337 18 C 3.435892 3.889259 2.867914 2.980715 2.637690 19 C 2.920055 4.278630 3.375938 2.627425 2.986041 20 H 4.452418 4.439685 3.640964 3.271272 2.643444 21 H 3.692351 5.090672 4.402287 2.646301 3.288355 22 O 2.698203 5.312176 4.131441 4.507174 5.153662 23 O 4.211984 4.294018 2.687781 5.163852 4.528880 11 12 13 14 15 11 H 0.000000 12 H 4.880431 0.000000 13 H 4.309454 2.518266 0.000000 14 H 2.515872 4.312023 2.509398 0.000000 15 C 4.449718 2.926845 4.476493 5.084949 0.000000 16 O 4.096318 4.082500 5.395806 5.404980 1.409162 17 C 2.953938 4.443255 5.079069 4.491635 2.279720 18 C 2.565367 3.655859 3.760112 3.270104 2.330484 19 C 3.667800 2.544786 3.254869 3.771554 1.488775 20 H 2.507443 4.396363 3.879379 2.897835 3.349642 21 H 4.413042 2.498086 2.892870 3.902117 2.250049 22 O 5.588003 3.074403 5.100330 6.103283 1.220518 23 O 3.115529 5.589239 6.105027 5.122715 3.405978 16 17 18 19 20 16 O 0.000000 17 C 1.410259 0.000000 18 C 2.360106 1.487079 0.000000 19 C 2.359960 2.329107 1.409851 0.000000 20 H 3.345245 2.248196 1.092190 2.234872 0.000000 21 H 3.340899 3.342101 2.232240 1.092933 2.691900 22 O 2.234381 3.407345 3.539182 2.503484 4.537082 23 O 2.233316 1.220583 2.503083 3.538134 2.931064 21 22 23 21 H 0.000000 22 O 2.934334 0.000000 23 O 4.528039 4.437220 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 -0.978683 -0.767549 1.435104 2 6 0 -1.365863 -1.347857 0.118967 3 6 0 -1.366315 1.362938 0.149368 4 6 0 -0.952612 0.754114 1.441829 5 1 0 -1.730521 -1.127644 2.192218 6 1 0 0.018808 -1.168898 1.761900 7 1 0 -1.655487 1.130694 2.236820 8 1 0 0.071485 1.118698 1.729447 9 6 0 -2.303011 -0.681055 -0.671118 10 6 0 -2.302116 0.716323 -0.652870 11 1 0 -1.197800 2.447698 0.053122 12 1 0 -1.207013 -2.432474 0.003707 13 1 0 -2.909668 -1.227629 -1.407312 14 1 0 -2.911095 1.281536 -1.373166 15 6 0 1.410603 -1.145565 -0.237903 16 8 0 2.069432 -0.012691 0.280053 17 6 0 1.431999 1.134054 -0.237136 18 6 0 0.297330 0.711289 -1.100385 19 6 0 0.287875 -0.698513 -1.107431 20 1 0 -0.062840 1.361091 -1.900956 21 1 0 -0.065534 -1.330692 -1.925939 22 8 0 1.859240 -2.229721 0.098242 23 8 0 1.908130 2.207229 0.096657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196228 0.8833867 0.6771614 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7686128977 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001574 -0.001025 -0.002097 Ang= -0.32 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) = -0.503486255804E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000545293 -0.000023219 0.000036354 2 6 0.001342500 0.000235594 -0.000501618 3 6 -0.001010291 -0.001074569 -0.000240677 4 6 -0.000953802 0.000027145 0.001783619 5 1 -0.000117437 0.000085516 0.000113602 6 1 -0.000098990 0.000209753 -0.000153880 7 1 0.000202549 -0.000161219 -0.000196888 8 1 0.000172959 -0.000099913 0.000508401 9 6 -0.000148103 -0.000303424 -0.000129667 10 6 0.001490627 0.001497650 -0.001412907 11 1 0.000278056 -0.000250961 -0.000042068 12 1 0.000093789 0.000045760 0.000167001 13 1 0.000020286 -0.000046878 0.000049143 14 1 0.000052472 0.000080112 -0.000049596 15 6 -0.000416709 -0.000084495 -0.000531899 16 8 -0.000041557 0.000106538 0.000021171 17 6 -0.000497910 -0.000218850 -0.000003210 18 6 -0.000118879 -0.000142525 0.000040643 19 6 0.000058473 0.000076674 0.000171302 20 1 -0.000056219 -0.000002901 -0.000104432 21 1 0.000039019 0.000147846 0.000284902 22 8 0.000052004 -0.000023254 0.000128845 23 8 0.000202457 -0.000080380 0.000061861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001783619 RMS 0.000497478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002237721 RMS 0.000280442 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 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02979 0.00642 0.01029 0.01080 0.01159 Eigenvalues --- 0.01797 0.01949 0.02187 0.02674 0.02734 Eigenvalues --- 0.02919 0.03008 0.03286 0.03703 0.03983 Eigenvalues --- 0.04172 0.04195 0.04438 0.04719 0.05066 Eigenvalues --- 0.05472 0.05877 0.06409 0.07238 0.08041 Eigenvalues --- 0.08564 0.08753 0.09531 0.09752 0.10293 Eigenvalues --- 0.10416 0.12875 0.13863 0.14171 0.15655 Eigenvalues --- 0.16442 0.17978 0.19397 0.21460 0.28343 Eigenvalues --- 0.29547 0.30959 0.32138 0.32991 0.35460 Eigenvalues --- 0.37193 0.37501 0.37889 0.38636 0.39531 Eigenvalues --- 0.40046 0.40318 0.40816 0.42037 0.42373 Eigenvalues --- 0.43784 0.46561 0.49547 0.55779 0.63022 Eigenvalues --- 0.76877 1.34777 1.36070 Eigenvectors required to have negative eigenvalues: R11 R7 D66 D80 D63 1 -0.47429 -0.41407 -0.26748 0.24267 -0.22366 D17 D77 D4 D1 D7 1 0.15224 0.14856 -0.14785 -0.14365 -0.13719 RFO step: Lambda0=1.121739156D-07 Lambda=-8.81243774D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00555929 RMS(Int)= 0.00002460 Iteration 2 RMS(Cart)= 0.00002877 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81492 0.00060 0.00000 0.00014 0.00014 2.81506 R2 2.87597 0.00034 0.00000 0.00111 0.00111 2.87709 R3 2.12806 0.00002 0.00000 0.00006 0.00006 2.12812 R4 2.12362 0.00009 0.00000 0.00006 0.00006 2.12369 R5 2.63690 0.00008 0.00000 -0.00143 -0.00143 2.63547 R6 2.08291 0.00003 0.00000 0.00004 0.00004 2.08296 R7 4.07960 0.00047 0.00000 0.00543 0.00542 4.08502 R8 2.81072 0.00170 0.00000 0.00634 0.00634 2.81706 R9 2.63033 0.00224 0.00000 0.00639 0.00639 2.63672 R10 2.08244 0.00022 0.00000 0.00026 0.00026 2.08271 R11 4.12040 0.00019 0.00000 -0.00189 -0.00189 4.11851 R12 2.12782 0.00006 0.00000 -0.00012 -0.00012 2.12770 R13 2.12493 0.00001 0.00000 -0.00095 -0.00095 2.12398 R14 2.64089 -0.00045 0.00000 -0.00086 -0.00085 2.64004 R15 2.07763 -0.00005 0.00000 0.00017 0.00017 2.07780 R16 2.07797 0.00003 0.00000 -0.00021 -0.00021 2.07775 R17 2.66293 0.00009 0.00000 0.00044 0.00044 2.66337 R18 2.81338 0.00010 0.00000 0.00001 0.00002 2.81340 R19 2.30644 0.00001 0.00000 0.00017 0.00017 2.30661 R20 2.66500 0.00007 0.00000 -0.00023 -0.00023 2.66477 R21 2.81017 0.00025 0.00000 0.00023 0.00022 2.81040 R22 2.30657 0.00002 0.00000 -0.00013 -0.00013 2.30644 R23 2.66423 0.00034 0.00000 0.00077 0.00077 2.66500 R24 2.06394 0.00007 0.00000 0.00009 0.00009 2.06403 R25 2.06534 -0.00009 0.00000 -0.00009 -0.00009 2.06526 A1 1.97999 0.00031 0.00000 0.00154 0.00152 1.98151 A2 1.87122 -0.00020 0.00000 0.00129 0.00130 1.87252 A3 1.92679 -0.00015 0.00000 -0.00058 -0.00057 1.92622 A4 1.90518 -0.00008 0.00000 0.00074 0.00074 1.90591 A5 1.91835 0.00007 0.00000 -0.00117 -0.00115 1.91720 A6 1.85761 0.00002 0.00000 -0.00198 -0.00198 1.85562 A7 2.08138 0.00041 0.00000 0.00418 0.00417 2.08555 A8 2.02448 -0.00026 0.00000 -0.00223 -0.00222 2.02226 A9 1.75753 -0.00023 0.00000 -0.00562 -0.00562 1.75191 A10 2.10343 -0.00012 0.00000 -0.00119 -0.00119 2.10225 A11 1.61990 0.00005 0.00000 0.00032 0.00033 1.62023 A12 1.69731 0.00013 0.00000 0.00340 0.00339 1.70070 A13 2.09171 0.00000 0.00000 0.00150 0.00148 2.09319 A14 2.02227 0.00003 0.00000 -0.00018 -0.00018 2.02209 A15 1.73504 0.00010 0.00000 0.00298 0.00299 1.73802 A16 2.10571 -0.00005 0.00000 -0.00343 -0.00343 2.10228 A17 1.61459 -0.00008 0.00000 -0.00014 -0.00013 1.61446 A18 1.69860 0.00006 0.00000 0.00272 0.00272 1.70132 A19 1.98303 -0.00058 0.00000 -0.00335 -0.00336 1.97967 A20 1.91868 0.00021 0.00000 0.00052 0.00053 1.91921 A21 1.87863 -0.00007 0.00000 -0.00495 -0.00494 1.87369 A22 1.92076 0.00026 0.00000 0.00416 0.00417 1.92493 A23 1.85405 -0.00008 0.00000 0.00300 0.00300 1.85705 A24 2.06008 0.00020 0.00000 0.00113 0.00112 2.06120 A25 2.10850 -0.00007 0.00000 -0.00045 -0.00045 2.10805 A26 2.10156 -0.00013 0.00000 -0.00064 -0.00064 2.10093 A27 2.06289 -0.00023 0.00000 -0.00242 -0.00242 2.06046 A28 2.10725 0.00022 0.00000 0.00048 0.00048 2.10773 A29 2.10025 0.00002 0.00000 0.00126 0.00126 2.10151 A30 1.90271 0.00013 0.00000 0.00123 0.00122 1.90393 A31 2.02754 -0.00012 0.00000 -0.00111 -0.00111 2.02643 A32 2.35292 -0.00001 0.00000 -0.00009 -0.00010 2.35283 A33 1.88346 0.00006 0.00000 0.00041 0.00039 1.88385 A34 1.90350 -0.00011 0.00000 -0.00140 -0.00141 1.90209 A35 2.02454 0.00021 0.00000 0.00109 0.00110 2.02564 A36 2.35513 -0.00010 0.00000 0.00031 0.00032 2.35544 A37 1.73604 0.00011 0.00000 -0.00099 -0.00098 1.73505 A38 1.87193 -0.00009 0.00000 -0.00187 -0.00188 1.87005 A39 1.56151 0.00000 0.00000 -0.00302 -0.00302 1.55849 A40 1.86743 0.00011 0.00000 0.00225 0.00224 1.86967 A41 2.10364 -0.00006 0.00000 0.00174 0.00174 2.10537 A42 2.20069 -0.00006 0.00000 -0.00095 -0.00096 2.19973 A43 1.72701 0.00040 0.00000 0.00466 0.00467 1.73167 A44 1.87871 0.00010 0.00000 0.00103 0.00103 1.87974 A45 1.57456 -0.00031 0.00000 -0.00128 -0.00128 1.57327 A46 1.86742 -0.00019 0.00000 -0.00223 -0.00224 1.86518 A47 2.10316 -0.00003 0.00000 -0.00381 -0.00381 2.09935 A48 2.19483 0.00015 0.00000 0.00387 0.00387 2.19870 A49 3.86166 -0.00065 0.00000 -0.00830 -0.00830 3.85336 A50 2.10985 -0.00006 0.00000 -0.00443 -0.00443 2.10542 D1 -0.60532 0.00011 0.00000 0.00994 0.00996 -0.59536 D2 2.93728 0.00009 0.00000 0.00830 0.00832 2.94560 D3 1.12928 0.00015 0.00000 0.00814 0.00815 1.13744 D4 1.49932 0.00006 0.00000 0.01271 0.01272 1.51204 D5 -1.24127 0.00005 0.00000 0.01107 0.01108 -1.23019 D6 -3.04927 0.00011 0.00000 0.01091 0.01091 -3.03836 D7 -2.76729 -0.00010 0.00000 0.01078 0.01080 -2.75649 D8 0.77531 -0.00011 0.00000 0.00915 0.00915 0.78447 D9 -1.03269 -0.00005 0.00000 0.00899 0.00898 -1.02370 D10 0.03681 -0.00024 0.00000 -0.01223 -0.01222 0.02459 D11 -2.12432 -0.00033 0.00000 -0.01565 -0.01565 -2.13996 D12 -2.04853 -0.00014 0.00000 -0.01538 -0.01537 -2.06389 D13 2.07353 -0.00023 0.00000 -0.01879 -0.01879 2.05474 D14 2.20337 -0.00016 0.00000 -0.01276 -0.01275 2.19063 D15 0.04225 -0.00025 0.00000 -0.01617 -0.01617 0.02607 D16 0.61064 -0.00008 0.00000 -0.00161 -0.00161 0.60903 D17 -2.70309 -0.00002 0.00000 -0.00146 -0.00146 -2.70455 D18 -2.95043 -0.00008 0.00000 -0.00006 -0.00005 -2.95048 D19 0.01903 -0.00003 0.00000 0.00010 0.00010 0.01913 D20 -1.20311 0.00008 0.00000 0.00394 0.00394 -1.19917 D21 1.76635 0.00013 0.00000 0.00409 0.00409 1.77044 D22 0.87261 -0.00028 0.00000 -0.00422 -0.00422 0.86840 D23 -1.06708 -0.00026 0.00000 -0.00396 -0.00396 -1.07104 D24 2.98374 -0.00033 0.00000 -0.00788 -0.00787 2.97587 D25 2.97536 0.00011 0.00000 -0.00078 -0.00078 2.97458 D26 1.03566 0.00013 0.00000 -0.00052 -0.00052 1.03515 D27 -1.19670 0.00007 0.00000 -0.00443 -0.00443 -1.20113 D28 -1.19163 0.00002 0.00000 -0.00147 -0.00146 -1.19309 D29 -3.13132 0.00003 0.00000 -0.00121 -0.00120 -3.13252 D30 0.91950 -0.00003 0.00000 -0.00512 -0.00512 0.91439 D31 0.54894 -0.00004 0.00000 0.00698 0.00697 0.55592 D32 -1.56091 0.00002 0.00000 0.01140 0.01141 -1.54950 D33 2.70894 0.00002 0.00000 0.00841 0.00841 2.71735 D34 -2.96529 -0.00012 0.00000 0.00028 0.00028 -2.96502 D35 1.20804 -0.00007 0.00000 0.00471 0.00471 1.21275 D36 -0.80529 -0.00006 0.00000 0.00172 0.00171 -0.80358 D37 -1.16864 0.00000 0.00000 0.00496 0.00495 -1.16369 D38 3.00469 0.00006 0.00000 0.00938 0.00938 3.01407 D39 0.99136 0.00006 0.00000 0.00639 0.00638 0.99774 D40 -0.59540 0.00003 0.00000 0.00150 0.00149 -0.59391 D41 2.71688 -0.00001 0.00000 0.00583 0.00582 2.72271 D42 2.93684 0.00010 0.00000 0.00774 0.00774 2.94458 D43 -0.03406 0.00006 0.00000 0.01208 0.01207 -0.02199 D44 1.19089 0.00009 0.00000 0.00515 0.00515 1.19604 D45 -1.78001 0.00006 0.00000 0.00948 0.00948 -1.77053 D46 -0.87040 -0.00005 0.00000 -0.00158 -0.00158 -0.87199 D47 1.07090 0.00009 0.00000 -0.00008 -0.00009 1.07081 D48 -2.98043 0.00000 0.00000 -0.00269 -0.00270 -2.98312 D49 -2.97896 -0.00005 0.00000 -0.00353 -0.00352 -2.98248 D50 -1.03765 0.00009 0.00000 -0.00203 -0.00203 -1.03968 D51 1.19421 0.00001 0.00000 -0.00464 -0.00464 1.18957 D52 1.18649 0.00001 0.00000 -0.00037 -0.00037 1.18612 D53 3.12779 0.00015 0.00000 0.00113 0.00112 3.12892 D54 -0.92353 0.00007 0.00000 -0.00148 -0.00148 -0.92502 D55 0.00194 0.00002 0.00000 -0.00400 -0.00401 -0.00206 D56 2.97356 0.00008 0.00000 -0.00840 -0.00840 2.96516 D57 -2.96822 -0.00004 0.00000 -0.00418 -0.00417 -2.97240 D58 0.00339 0.00002 0.00000 -0.00857 -0.00857 -0.00518 D59 -0.01674 -0.00008 0.00000 0.00814 0.00815 -0.00859 D60 3.12030 0.00001 0.00000 0.01312 0.01313 3.13343 D61 -1.94395 -0.00007 0.00000 -0.00453 -0.00453 -1.94847 D62 0.00473 0.00014 0.00000 -0.00224 -0.00224 0.00249 D63 2.67109 0.00006 0.00000 -0.00502 -0.00501 2.66609 D64 1.20341 -0.00019 0.00000 -0.01083 -0.01083 1.19258 D65 -3.13110 0.00003 0.00000 -0.00854 -0.00854 -3.13964 D66 -0.46474 -0.00005 0.00000 -0.01132 -0.01131 -0.47605 D67 0.02210 -0.00001 0.00000 -0.01084 -0.01084 0.01126 D68 -3.11402 -0.00001 0.00000 -0.01144 -0.01144 -3.12546 D69 1.92570 0.00007 0.00000 0.00768 0.00768 1.93337 D70 -0.01916 0.00009 0.00000 0.00943 0.00944 -0.00973 D71 -2.69917 0.00012 0.00000 0.00390 0.00389 -2.69528 D72 -1.22285 0.00007 0.00000 0.00844 0.00844 -1.21441 D73 3.11548 0.00010 0.00000 0.01019 0.01020 3.12568 D74 0.43547 0.00012 0.00000 0.00466 0.00466 0.44013 D75 0.00114 0.00014 0.00000 0.00142 0.00143 0.00257 D76 -1.84088 -0.00027 0.00000 -0.00331 -0.00331 -1.84419 D77 1.80797 -0.00011 0.00000 0.00250 0.00251 1.81048 D78 1.85056 0.00027 0.00000 0.00048 0.00048 1.85104 D79 0.00854 -0.00014 0.00000 -0.00425 -0.00425 0.00428 D80 -2.62580 0.00002 0.00000 0.00155 0.00156 -2.62424 D81 -1.78569 0.00025 0.00000 0.00740 0.00740 -1.77829 D82 2.65547 -0.00016 0.00000 0.00267 0.00267 2.65814 D83 0.02114 -0.00001 0.00000 0.00848 0.00848 0.02962 Item Value Threshold Converged? Maximum Force 0.002238 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.023931 0.001800 NO RMS Displacement 0.005559 0.001200 NO Predicted change in Energy=-4.425092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437811 0.714494 1.354578 2 6 0 1.763762 1.445209 0.098031 3 6 0 1.903703 -1.249753 -0.151942 4 6 0 1.497945 -0.799935 1.210148 5 1 0 2.181173 1.041960 2.134578 6 1 0 0.425681 1.021675 1.734282 7 1 0 2.252625 -1.210255 1.938031 8 1 0 0.507884 -1.251804 1.491018 9 6 0 2.710615 0.915603 -0.778311 10 6 0 2.782288 -0.473515 -0.908506 11 1 0 1.794282 -2.327528 -0.354672 12 1 0 1.547821 2.526100 0.100467 13 1 0 3.267874 1.567947 -1.465960 14 1 0 3.392544 -0.927288 -1.702596 15 6 0 -1.014238 1.121872 -0.216013 16 8 0 -1.600558 -0.093300 0.191390 17 6 0 -0.911040 -1.144069 -0.448089 18 6 0 0.173053 -0.570109 -1.288962 19 6 0 0.108515 0.831769 -1.149686 20 1 0 0.548673 -1.112740 -2.159278 21 1 0 0.401595 1.566076 -1.904207 22 8 0 -1.507410 2.137954 0.246842 23 8 0 -1.313006 -2.271809 -0.210845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489663 0.000000 3 C 2.518913 2.710145 0.000000 4 C 1.522489 2.519550 1.490726 0.000000 5 H 1.126153 2.117632 3.249171 2.171164 0.000000 6 H 1.123807 2.155726 3.301783 2.177781 1.800667 7 H 2.170023 3.267426 2.119267 1.125930 2.261904 8 H 2.179383 3.285045 2.155837 1.123964 2.911258 9 C 2.491925 1.394628 2.394204 2.892682 2.963309 10 C 2.887999 2.394163 1.395294 2.498956 3.452299 11 H 3.507493 3.799923 1.102122 2.206812 4.207078 12 H 2.206085 1.102254 3.800977 3.506621 2.596423 13 H 3.468854 2.173359 3.395150 3.987615 3.797560 14 H 3.982806 3.394692 2.173743 3.477039 4.479874 15 C 2.940283 2.814330 3.760730 3.469631 3.967660 16 O 3.352198 3.700591 3.706091 3.337352 4.400715 17 C 3.495851 3.762602 2.832252 2.944722 4.583741 18 C 3.199707 2.918152 2.179422 2.837906 4.283917 19 C 2.837626 2.161701 2.924197 3.187756 3.889278 20 H 4.059130 3.621462 2.425753 3.514540 5.073952 21 H 3.524006 2.424678 3.640832 4.061920 4.444478 22 O 3.453643 3.347030 4.824032 4.311764 4.286071 23 O 4.351500 4.835093 3.375691 3.476647 5.356432 6 7 8 9 10 6 H 0.000000 7 H 2.891496 0.000000 8 H 2.287934 1.801574 0.000000 9 C 3.397837 3.479589 3.833997 0.000000 10 C 3.843634 2.987658 3.396523 1.397047 0.000000 11 H 4.177794 2.591305 2.493707 3.396622 2.172614 12 H 2.488341 4.223001 4.157843 2.172105 3.397003 13 H 4.314861 4.509578 4.930747 1.099524 2.171202 14 H 4.940937 3.825396 4.315756 2.171539 1.099500 15 C 2.426326 4.555339 3.296233 3.772699 4.175934 16 O 2.780167 4.375541 2.734354 4.532596 4.534719 17 C 3.352613 3.963171 2.405222 4.179436 3.781838 18 C 3.426018 3.892029 2.881859 2.984515 2.638595 19 C 2.907564 4.277974 3.387343 2.629805 2.985129 20 H 4.441921 4.438569 3.653172 3.270358 2.638574 21 H 3.679069 5.088921 4.413536 2.649968 3.289233 22 O 2.682424 5.311166 4.135196 4.509636 5.153263 23 O 4.201618 4.296311 2.693026 5.164411 4.526812 11 12 13 14 15 11 H 0.000000 12 H 4.881148 0.000000 13 H 4.310588 2.516016 0.000000 14 H 2.516349 4.310445 2.509530 0.000000 15 C 4.450323 2.938736 4.483062 5.082196 0.000000 16 O 4.100598 4.096562 5.404460 5.404978 1.409394 17 C 2.954331 4.451635 5.084724 4.487941 2.280131 18 C 2.567062 3.661559 3.765705 3.265546 2.328879 19 C 3.668108 2.550538 3.259378 3.766276 1.488785 20 H 2.506762 4.398398 3.880829 2.886270 3.348501 21 H 4.415970 2.500840 2.899590 3.899140 2.247643 22 O 5.586012 3.083265 5.105090 6.099637 1.220605 23 O 3.111114 5.594746 6.107660 5.116176 3.406811 16 17 18 19 20 16 O 0.000000 17 C 1.410137 0.000000 18 C 2.358917 1.487197 0.000000 19 C 2.361180 2.331451 1.410257 0.000000 20 H 3.344263 2.249424 1.092240 2.234755 0.000000 21 H 3.339712 3.344873 2.234736 1.092888 2.694949 22 O 2.233886 3.407384 3.537833 2.503523 4.536949 23 O 2.233916 1.220516 2.503297 3.540387 2.933544 21 22 23 21 H 0.000000 22 O 2.932295 0.000000 23 O 4.531743 4.437712 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 -0.975779 -0.768361 1.434249 2 6 0 -1.373263 -1.345925 0.119896 3 6 0 -1.361593 1.364026 0.150118 4 6 0 -0.950843 0.753872 1.446751 5 1 0 -1.718427 -1.132900 2.198321 6 1 0 0.025358 -1.168975 1.750756 7 1 0 -1.662974 1.128034 2.234528 8 1 0 0.070223 1.118506 1.742994 9 6 0 -2.307957 -0.676687 -0.669696 10 6 0 -2.301515 0.720272 -0.655471 11 1 0 -1.194283 2.449229 0.055162 12 1 0 -1.220748 -2.431598 0.005807 13 1 0 -2.918342 -1.222403 -1.403575 14 1 0 -2.902767 1.286976 -1.380897 15 6 0 1.410712 -1.146828 -0.241068 16 8 0 2.076342 -0.014808 0.270656 17 6 0 1.434447 1.133177 -0.237856 18 6 0 0.299241 0.710449 -1.100622 19 6 0 0.285147 -0.699723 -1.106908 20 1 0 -0.064449 1.360233 -1.899683 21 1 0 -0.067935 -1.334609 -1.923399 22 8 0 1.854519 -2.231180 0.101122 23 8 0 1.906985 2.206222 0.101176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190628 0.8825192 0.6767339 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6527832147 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000229 -0.000310 0.000622 Ang= -0.08 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) = -0.503807869868E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503002 -0.000497342 0.000176398 2 6 0.000559710 0.000303557 0.000175716 3 6 0.000308168 0.000804246 -0.000277706 4 6 0.000858932 0.000349189 -0.001191024 5 1 -0.000002285 -0.000019406 -0.000030843 6 1 -0.000124578 0.000286522 -0.000109469 7 1 -0.000049941 -0.000120914 0.000027478 8 1 0.000196034 -0.000221999 0.000053940 9 6 0.000221358 -0.000484861 -0.000596410 10 6 -0.001365040 -0.000410649 0.001106360 11 1 0.000028490 -0.000000213 0.000042563 12 1 -0.000029099 0.000085302 0.000066863 13 1 -0.000010479 -0.000001608 0.000022566 14 1 0.000157782 -0.000020693 0.000269166 15 6 -0.000366351 0.000115528 0.000062624 16 8 0.000175744 0.000010598 0.000231061 17 6 -0.000364546 0.000490528 -0.000375179 18 6 0.001154691 0.000015199 0.000168083 19 6 -0.000844718 -0.000416475 0.000281792 20 1 -0.000337795 -0.000050830 -0.000170283 21 1 0.000314747 -0.000124429 0.000179327 22 8 -0.000104549 -0.000044204 -0.000149396 23 8 0.000126727 -0.000047046 0.000036373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365040 RMS 0.000412122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001493489 RMS 0.000191547 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 40 41 42 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 --- -0.03090 0.00155 0.00982 0.01087 0.01270 Eigenvalues --- 0.01786 0.01894 0.02192 0.02640 0.02742 Eigenvalues --- 0.02953 0.03109 0.03286 0.03687 0.04022 Eigenvalues --- 0.04164 0.04179 0.04424 0.04730 0.05036 Eigenvalues --- 0.05445 0.05895 0.06426 0.07245 0.08177 Eigenvalues --- 0.08572 0.08748 0.09533 0.09740 0.10291 Eigenvalues --- 0.10402 0.12940 0.13838 0.14200 0.15673 Eigenvalues --- 0.16400 0.18013 0.19432 0.21465 0.28374 Eigenvalues --- 0.29731 0.31018 0.32137 0.33005 0.35478 Eigenvalues --- 0.37193 0.37500 0.37924 0.38645 0.39539 Eigenvalues --- 0.40050 0.40324 0.40847 0.42064 0.42386 Eigenvalues --- 0.43778 0.46712 0.50178 0.55778 0.63052 Eigenvalues --- 0.76877 1.34777 1.36070 Eigenvectors required to have negative eigenvalues: R11 R7 D66 D80 D63 1 -0.47636 -0.40958 -0.27552 0.24780 -0.23078 D77 D17 D4 D1 D82 1 0.15427 0.15157 -0.13356 -0.12794 -0.12756 RFO step: Lambda0=1.120835823D-08 Lambda=-9.13063646D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01374935 RMS(Int)= 0.00013617 Iteration 2 RMS(Cart)= 0.00016710 RMS(Int)= 0.00004660 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81506 -0.00007 0.00000 0.00063 0.00063 2.81568 R2 2.87709 -0.00011 0.00000 -0.00242 -0.00242 2.87467 R3 2.12812 -0.00003 0.00000 -0.00011 -0.00011 2.12801 R4 2.12369 0.00015 0.00000 0.00047 0.00047 2.12415 R5 2.63547 0.00017 0.00000 -0.00014 -0.00014 2.63532 R6 2.08296 0.00009 0.00000 -0.00013 -0.00013 2.08283 R7 4.08502 0.00016 0.00000 0.02530 0.02530 4.11032 R8 2.81706 -0.00101 0.00000 -0.00774 -0.00774 2.80932 R9 2.63672 -0.00149 0.00000 -0.00966 -0.00967 2.62705 R10 2.08271 -0.00001 0.00000 0.00059 0.00059 2.08330 R11 4.11851 -0.00010 0.00000 -0.01321 -0.01321 4.10530 R12 2.12770 0.00003 0.00000 0.00142 0.00142 2.12912 R13 2.12398 -0.00007 0.00000 0.00077 0.00077 2.12476 R14 2.64004 -0.00028 0.00000 0.00105 0.00104 2.64107 R15 2.07780 -0.00002 0.00000 -0.00006 -0.00006 2.07774 R16 2.07775 -0.00010 0.00000 0.00037 0.00037 2.07812 R17 2.66337 -0.00015 0.00000 0.00065 0.00064 2.66401 R18 2.81340 0.00026 0.00000 0.00065 0.00065 2.81405 R19 2.30661 -0.00005 0.00000 -0.00006 -0.00006 2.30655 R20 2.66477 -0.00001 0.00000 -0.00078 -0.00079 2.66398 R21 2.81040 -0.00007 0.00000 0.00196 0.00196 2.81236 R22 2.30644 0.00001 0.00000 0.00005 0.00005 2.30649 R23 2.66500 -0.00024 0.00000 -0.00266 -0.00263 2.66237 R24 2.06403 0.00004 0.00000 0.00076 0.00076 2.06479 R25 2.06526 -0.00012 0.00000 -0.00065 -0.00065 2.06461 A1 1.98151 -0.00025 0.00000 -0.00084 -0.00110 1.98041 A2 1.87252 0.00004 0.00000 0.00163 0.00167 1.87420 A3 1.92622 -0.00012 0.00000 -0.00126 -0.00116 1.92506 A4 1.90591 -0.00003 0.00000 0.00064 0.00076 1.90667 A5 1.91720 0.00036 0.00000 0.00248 0.00252 1.91972 A6 1.85562 0.00000 0.00000 -0.00280 -0.00283 1.85279 A7 2.08555 -0.00016 0.00000 0.00308 0.00296 2.08851 A8 2.02226 0.00004 0.00000 0.00137 0.00144 2.02371 A9 1.75191 -0.00013 0.00000 -0.01787 -0.01792 1.73399 A10 2.10225 0.00015 0.00000 -0.00013 -0.00015 2.10210 A11 1.62023 0.00003 0.00000 -0.00037 -0.00032 1.61991 A12 1.70070 0.00003 0.00000 0.00733 0.00735 1.70806 A13 2.09319 -0.00002 0.00000 -0.00708 -0.00714 2.08605 A14 2.02209 -0.00002 0.00000 -0.00084 -0.00083 2.02126 A15 1.73802 0.00000 0.00000 0.00941 0.00934 1.74736 A16 2.10228 0.00000 0.00000 0.00313 0.00309 2.10537 A17 1.61446 0.00007 0.00000 0.00093 0.00101 1.61547 A18 1.70132 0.00003 0.00000 0.00232 0.00233 1.70365 A19 1.97967 0.00028 0.00000 0.00544 0.00522 1.98489 A20 1.91921 0.00006 0.00000 0.00419 0.00426 1.92346 A21 1.87369 -0.00015 0.00000 -0.00159 -0.00149 1.87220 A22 1.92493 -0.00021 0.00000 -0.00452 -0.00450 1.92043 A23 1.85705 -0.00001 0.00000 -0.00150 -0.00154 1.85551 A24 2.06120 -0.00029 0.00000 0.00038 0.00034 2.06155 A25 2.10805 0.00014 0.00000 -0.00025 -0.00026 2.10779 A26 2.10093 0.00016 0.00000 0.00173 0.00172 2.10265 A27 2.06046 0.00048 0.00000 0.00344 0.00340 2.06387 A28 2.10773 -0.00026 0.00000 0.00086 0.00087 2.10860 A29 2.10151 -0.00020 0.00000 -0.00375 -0.00373 2.09778 A30 1.90393 -0.00009 0.00000 -0.00138 -0.00141 1.90252 A31 2.02643 0.00003 0.00000 0.00048 0.00048 2.02691 A32 2.35283 0.00007 0.00000 0.00090 0.00090 2.35373 A33 1.88385 -0.00010 0.00000 0.00005 -0.00001 1.88384 A34 1.90209 0.00023 0.00000 0.00085 0.00081 1.90289 A35 2.02564 -0.00002 0.00000 0.00008 0.00009 2.02573 A36 2.35544 -0.00021 0.00000 -0.00089 -0.00089 2.35456 A37 1.73505 0.00018 0.00000 -0.00299 -0.00297 1.73209 A38 1.87005 0.00005 0.00000 0.00506 0.00502 1.87507 A39 1.55849 -0.00001 0.00000 0.00417 0.00418 1.56267 A40 1.86967 -0.00019 0.00000 -0.00158 -0.00161 1.86806 A41 2.10537 0.00000 0.00000 -0.00119 -0.00119 2.10418 A42 2.19973 0.00010 0.00000 -0.00060 -0.00059 2.19915 A43 1.73167 0.00021 0.00000 0.00840 0.00843 1.74010 A44 1.87974 -0.00011 0.00000 -0.00395 -0.00401 1.87573 A45 1.57327 -0.00009 0.00000 -0.00242 -0.00239 1.57089 A46 1.86518 0.00016 0.00000 0.00227 0.00225 1.86743 A47 2.09935 -0.00001 0.00000 -0.00486 -0.00486 2.09449 A48 2.19870 -0.00014 0.00000 0.00171 0.00174 2.20044 A49 3.85336 0.00013 0.00000 0.00385 0.00373 3.85709 A50 2.10542 0.00008 0.00000 -0.00100 -0.00098 2.10444 D1 -0.59536 0.00023 0.00000 0.03572 0.03567 -0.55969 D2 2.94560 0.00012 0.00000 0.02453 0.02447 2.97007 D3 1.13744 0.00014 0.00000 0.02537 0.02529 1.16272 D4 1.51204 0.00007 0.00000 0.03713 0.03709 1.54913 D5 -1.23019 -0.00004 0.00000 0.02593 0.02589 -1.20429 D6 -3.03836 -0.00002 0.00000 0.02677 0.02671 -3.01164 D7 -2.75649 0.00003 0.00000 0.03405 0.03406 -2.72244 D8 0.78447 -0.00008 0.00000 0.02286 0.02286 0.80733 D9 -1.02370 -0.00006 0.00000 0.02370 0.02368 -1.00002 D10 0.02459 -0.00010 0.00000 -0.04040 -0.04046 -0.01587 D11 -2.13996 -0.00008 0.00000 -0.04167 -0.04167 -2.18163 D12 -2.06389 0.00003 0.00000 -0.04237 -0.04240 -2.10630 D13 2.05474 0.00005 0.00000 -0.04364 -0.04361 2.01113 D14 2.19063 -0.00016 0.00000 -0.04077 -0.04085 2.14977 D15 0.02607 -0.00014 0.00000 -0.04203 -0.04206 -0.01598 D16 0.60903 -0.00015 0.00000 -0.01312 -0.01319 0.59584 D17 -2.70455 -0.00007 0.00000 -0.00073 -0.00077 -2.70532 D18 -2.95048 -0.00006 0.00000 -0.00101 -0.00108 -2.95155 D19 0.01913 0.00002 0.00000 0.01137 0.01134 0.03047 D20 -1.19917 0.00001 0.00000 0.00733 0.00732 -1.19185 D21 1.77044 0.00009 0.00000 0.01972 0.01974 1.79018 D22 0.86840 0.00010 0.00000 -0.00663 -0.00661 0.86179 D23 -1.07104 -0.00012 0.00000 -0.01133 -0.01127 -1.08231 D24 2.97587 0.00010 0.00000 -0.01120 -0.01117 2.96470 D25 2.97458 -0.00008 0.00000 -0.00651 -0.00651 2.96807 D26 1.03515 -0.00030 0.00000 -0.01121 -0.01117 1.02397 D27 -1.20113 -0.00008 0.00000 -0.01108 -0.01108 -1.21221 D28 -1.19309 0.00008 0.00000 -0.00570 -0.00570 -1.19879 D29 -3.13252 -0.00014 0.00000 -0.01040 -0.01036 3.14030 D30 0.91439 0.00008 0.00000 -0.01027 -0.01027 0.90412 D31 0.55592 0.00008 0.00000 0.02828 0.02829 0.58421 D32 -1.54950 0.00000 0.00000 0.02928 0.02927 -1.52023 D33 2.71735 0.00020 0.00000 0.03432 0.03426 2.75161 D34 -2.96502 -0.00003 0.00000 0.01580 0.01587 -2.94915 D35 1.21275 -0.00011 0.00000 0.01681 0.01685 1.22959 D36 -0.80358 0.00010 0.00000 0.02184 0.02183 -0.78175 D37 -1.16369 0.00001 0.00000 0.02328 0.02333 -1.14036 D38 3.01407 -0.00007 0.00000 0.02428 0.02431 3.03839 D39 0.99774 0.00013 0.00000 0.02931 0.02930 1.02704 D40 -0.59391 -0.00006 0.00000 -0.00563 -0.00555 -0.59946 D41 2.72271 -0.00017 0.00000 -0.00877 -0.00873 2.71398 D42 2.94458 0.00006 0.00000 0.00843 0.00848 2.95306 D43 -0.02199 -0.00005 0.00000 0.00529 0.00531 -0.01668 D44 1.19604 -0.00002 0.00000 0.00469 0.00467 1.20071 D45 -1.77053 -0.00013 0.00000 0.00155 0.00149 -1.76903 D46 -0.87199 0.00006 0.00000 -0.01078 -0.01082 -0.88281 D47 1.07081 -0.00007 0.00000 -0.01217 -0.01226 1.05855 D48 -2.98312 0.00004 0.00000 -0.01010 -0.01013 -2.99325 D49 -2.98248 0.00006 0.00000 -0.00516 -0.00517 -2.98765 D50 -1.03968 -0.00007 0.00000 -0.00656 -0.00660 -1.04629 D51 1.18957 0.00005 0.00000 -0.00448 -0.00447 1.18509 D52 1.18612 0.00004 0.00000 -0.00881 -0.00880 1.17732 D53 3.12892 -0.00009 0.00000 -0.01020 -0.01024 3.11868 D54 -0.92502 0.00003 0.00000 -0.00813 -0.00811 -0.93313 D55 -0.00206 0.00005 0.00000 -0.00108 -0.00107 -0.00313 D56 2.96516 0.00015 0.00000 0.00253 0.00256 2.96772 D57 -2.97240 -0.00003 0.00000 -0.01321 -0.01325 -2.98565 D58 -0.00518 0.00007 0.00000 -0.00960 -0.00962 -0.01480 D59 -0.00859 -0.00012 0.00000 0.01641 0.01641 0.00782 D60 3.13343 -0.00012 0.00000 0.02342 0.02343 -3.12633 D61 -1.94847 0.00006 0.00000 -0.00852 -0.00849 -1.95697 D62 0.00249 0.00007 0.00000 -0.00885 -0.00885 -0.00636 D63 2.66609 0.00005 0.00000 -0.00966 -0.00965 2.65644 D64 1.19258 0.00007 0.00000 -0.01739 -0.01738 1.17520 D65 -3.13964 0.00008 0.00000 -0.01772 -0.01774 3.12581 D66 -0.47605 0.00005 0.00000 -0.01853 -0.01853 -0.49458 D67 0.01126 0.00012 0.00000 -0.01758 -0.01760 -0.00634 D68 -3.12546 0.00006 0.00000 -0.02319 -0.02321 3.13451 D69 1.93337 -0.00002 0.00000 0.01592 0.01589 1.94926 D70 -0.00973 -0.00008 0.00000 0.01207 0.01208 0.00235 D71 -2.69528 0.00008 0.00000 0.01877 0.01877 -2.67650 D72 -1.21441 0.00006 0.00000 0.02304 0.02301 -1.19140 D73 3.12568 0.00000 0.00000 0.01919 0.01920 -3.13831 D74 0.44013 0.00016 0.00000 0.02589 0.02589 0.46602 D75 0.00257 0.00012 0.00000 0.00882 0.00883 0.01140 D76 -1.84419 -0.00013 0.00000 0.00003 0.00003 -1.84415 D77 1.81048 -0.00016 0.00000 0.00321 0.00321 1.81369 D78 1.85104 0.00026 0.00000 0.00688 0.00688 1.85792 D79 0.00428 0.00000 0.00000 -0.00192 -0.00191 0.00237 D80 -2.62424 -0.00003 0.00000 0.00127 0.00126 -2.62297 D81 -1.77829 0.00004 0.00000 -0.00051 -0.00051 -1.77880 D82 2.65814 -0.00021 0.00000 -0.00931 -0.00930 2.64884 D83 0.02962 -0.00024 0.00000 -0.00613 -0.00613 0.02349 Item Value Threshold Converged? Maximum Force 0.001493 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.061806 0.001800 NO RMS Displacement 0.013765 0.001200 NO Predicted change in Energy=-4.724034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428653 0.715372 1.349555 2 6 0 1.776472 1.448417 0.099854 3 6 0 1.895258 -1.249808 -0.155216 4 6 0 1.507806 -0.797050 1.206753 5 1 0 2.148467 1.050975 2.147880 6 1 0 0.405250 1.014758 1.705239 7 1 0 2.281739 -1.192803 1.923568 8 1 0 0.531022 -1.266997 1.505514 9 6 0 2.717186 0.909497 -0.777299 10 6 0 2.775001 -0.480741 -0.908330 11 1 0 1.781209 -2.328335 -0.353040 12 1 0 1.572401 2.531540 0.103354 13 1 0 3.288734 1.557851 -1.456895 14 1 0 3.383297 -0.936537 -1.703035 15 6 0 -1.022405 1.122134 -0.216166 16 8 0 -1.614053 -0.094966 0.178758 17 6 0 -0.910999 -1.143266 -0.449001 18 6 0 0.173153 -0.565584 -1.289083 19 6 0 0.103546 0.834395 -1.147268 20 1 0 0.545700 -1.104844 -2.163311 21 1 0 0.393016 1.572379 -1.899093 22 8 0 -1.509542 2.135650 0.258469 23 8 0 -1.299319 -2.273480 -0.200908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489994 0.000000 3 C 2.518728 2.712856 0.000000 4 C 1.521209 2.517842 1.486630 0.000000 5 H 1.126093 2.119139 3.265268 2.170567 0.000000 6 H 1.124054 2.155358 3.287807 2.178707 1.798902 7 H 2.167574 3.249195 2.115174 1.126684 2.258897 8 H 2.181709 3.301590 2.149293 1.124374 2.898579 9 C 2.494296 1.394552 2.392729 2.882944 2.983309 10 C 2.888146 2.394817 1.390177 2.485842 3.475503 11 H 3.505322 3.803813 1.102435 2.202848 4.220097 12 H 2.207294 1.102185 3.803904 3.507302 2.589211 13 H 3.470711 2.173104 3.393979 3.976467 3.814648 14 H 3.983433 3.394157 2.169825 3.464649 4.506058 15 C 2.936771 2.835497 3.760662 3.479933 3.955782 16 O 3.359386 3.726113 3.709509 3.360907 4.398543 17 C 3.487594 3.773667 2.823603 2.951610 4.573709 18 C 3.190539 2.925060 2.172432 2.839731 4.281103 19 C 2.829169 2.175090 2.922037 3.189823 3.884148 20 H 4.053767 3.627101 2.423792 3.518198 5.079645 21 H 3.515781 2.434154 3.641781 4.062416 4.442011 22 O 3.441025 3.360853 4.819245 4.313277 4.257632 23 O 4.333475 4.837712 3.354894 3.470058 5.334420 6 7 8 9 10 6 H 0.000000 7 H 2.905547 0.000000 8 H 2.293930 1.801468 0.000000 9 C 3.393984 3.450212 3.837666 0.000000 10 C 3.831838 2.961416 3.388257 1.397596 0.000000 11 H 4.160054 2.592857 2.478635 3.397000 2.170155 12 H 2.495777 4.205599 4.180838 2.171890 3.397586 13 H 4.313760 4.472993 4.935648 1.099491 2.172719 14 H 4.928757 3.798862 4.305748 2.169916 1.099695 15 C 2.396148 4.566702 3.329454 3.787431 4.179545 16 O 2.763913 4.407585 2.781238 4.547816 4.538103 17 C 3.321194 3.978079 2.432049 4.181548 3.773131 18 C 3.393717 3.893670 2.903416 2.984944 2.630928 19 C 2.874082 4.275990 3.411134 2.640764 2.987197 20 H 4.413402 4.441188 3.672437 3.270161 2.633299 21 H 3.647231 5.081952 4.435364 2.664507 3.297084 22 O 2.648768 5.312718 4.158970 4.521228 5.154050 23 O 4.165508 4.301772 2.697227 5.157120 4.507155 11 12 13 14 15 11 H 0.000000 12 H 4.885722 0.000000 13 H 4.312027 2.515600 0.000000 14 H 2.515208 4.309286 2.508287 0.000000 15 C 4.448003 2.970107 4.507237 5.085186 0.000000 16 O 4.098604 4.130098 5.426278 5.405820 1.409732 17 C 2.943056 4.469515 5.094080 4.478427 2.280057 18 C 2.563067 3.672730 3.774120 3.257911 2.330001 19 C 3.667181 2.569414 3.280958 3.768533 1.489131 20 H 2.510079 4.406265 3.887571 2.879607 3.348098 21 H 4.419607 2.514106 2.929323 3.908308 2.244634 22 O 5.579440 3.111135 5.128331 6.101287 1.220572 23 O 3.084771 5.606029 6.107933 5.096145 3.406920 16 17 18 19 20 16 O 0.000000 17 C 1.409716 0.000000 18 C 2.360116 1.488235 0.000000 19 C 2.360551 2.329811 1.408863 0.000000 20 H 3.342107 2.249957 1.092642 2.233493 0.000000 21 H 3.335541 3.343344 2.234129 1.092545 2.694559 22 O 2.234485 3.407354 3.538792 2.504279 4.537603 23 O 2.233635 1.220543 2.503839 3.538716 2.936126 21 22 23 21 H 0.000000 22 O 2.931224 0.000000 23 O 4.531938 4.437978 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 -0.963904 -0.775193 1.427917 2 6 0 -1.381435 -1.354390 0.120139 3 6 0 -1.359097 1.358223 0.148718 4 6 0 -0.963927 0.745926 1.444482 5 1 0 -1.681334 -1.154878 2.208441 6 1 0 0.049994 -1.162679 1.720085 7 1 0 -1.697486 1.103926 2.221106 8 1 0 0.043997 1.130881 1.760892 9 6 0 -2.312403 -0.678683 -0.668210 10 6 0 -2.297501 0.718753 -0.653196 11 1 0 -1.191256 2.444190 0.060010 12 1 0 -1.236696 -2.441019 0.005682 13 1 0 -2.934795 -1.221897 -1.393764 14 1 0 -2.899173 1.286088 -1.378078 15 6 0 1.422562 -1.141941 -0.243878 16 8 0 2.089108 -0.005104 0.256784 17 6 0 1.429208 1.138099 -0.238107 18 6 0 0.295080 0.708377 -1.100624 19 6 0 0.291682 -0.700471 -1.106273 20 1 0 -0.068643 1.354744 -1.902984 21 1 0 -0.055777 -1.339721 -1.921311 22 8 0 1.865105 -2.223404 0.108810 23 8 0 1.884485 2.214529 0.113670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202070 0.8822283 0.6760150 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6310729749 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000582 0.000057 -0.002087 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503193763074E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396587 0.000624634 -0.000211562 2 6 0.001318601 -0.000602851 -0.000396413 3 6 -0.000142592 -0.002614829 0.000507329 4 6 -0.001082688 -0.000467597 0.002686600 5 1 0.000170642 -0.000068171 -0.000095618 6 1 0.000058887 0.000145367 0.000150019 7 1 -0.000181077 -0.000187951 -0.000000064 8 1 -0.000079915 0.000442919 0.000248595 9 6 -0.000567451 0.001017395 0.001204735 10 6 0.002519600 0.001860424 -0.003015212 11 1 -0.000149525 -0.000025318 -0.000245424 12 1 -0.000294674 -0.000164103 -0.000044515 13 1 -0.000358271 -0.000158295 -0.000289837 14 1 0.000142542 -0.000048572 -0.000020032 15 6 0.000460803 -0.000350306 0.000201694 16 8 0.000459034 0.000125896 0.000538835 17 6 -0.000110929 0.000087953 0.000029666 18 6 -0.000631214 0.000111096 -0.000241936 19 6 -0.001505177 0.000482610 -0.000554341 20 1 -0.000145314 -0.000084081 0.000116377 21 1 0.001019078 -0.000019255 0.000307686 22 8 -0.000439408 -0.000147543 -0.000585380 23 8 -0.000064367 0.000040576 -0.000291204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015212 RMS 0.000826892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003613945 RMS 0.000431400 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 40 41 42 43 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 --- -0.02937 0.00447 0.00948 0.01085 0.01228 Eigenvalues --- 0.01749 0.01858 0.02147 0.02613 0.02735 Eigenvalues --- 0.02951 0.03105 0.03298 0.03677 0.04005 Eigenvalues --- 0.04159 0.04184 0.04431 0.04725 0.05037 Eigenvalues --- 0.05455 0.05901 0.06433 0.07247 0.08172 Eigenvalues --- 0.08581 0.08749 0.09546 0.09744 0.10321 Eigenvalues --- 0.10410 0.12947 0.13834 0.14200 0.15676 Eigenvalues --- 0.16415 0.18009 0.19447 0.21474 0.28371 Eigenvalues --- 0.29816 0.31073 0.32136 0.33020 0.35492 Eigenvalues --- 0.37191 0.37501 0.37946 0.38656 0.39539 Eigenvalues --- 0.40051 0.40331 0.40867 0.42078 0.42393 Eigenvalues --- 0.43770 0.46751 0.50617 0.55827 0.63084 Eigenvalues --- 0.76885 1.34777 1.36071 Eigenvectors required to have negative eigenvalues: R11 R7 D66 D80 D63 1 -0.46095 -0.42461 -0.25785 0.24508 -0.22163 D4 D1 D77 D17 D7 1 -0.15592 -0.15217 0.15204 0.15130 -0.14364 RFO step: Lambda0=1.956757363D-05 Lambda=-1.84009635D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01065247 RMS(Int)= 0.00008107 Iteration 2 RMS(Cart)= 0.00009726 RMS(Int)= 0.00002491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81568 0.00037 0.00000 0.00031 0.00031 2.81599 R2 2.87467 0.00061 0.00000 0.00184 0.00184 2.87651 R3 2.12801 0.00002 0.00000 0.00007 0.00007 2.12808 R4 2.12415 0.00003 0.00000 -0.00021 -0.00021 2.12395 R5 2.63532 -0.00061 0.00000 0.00027 0.00027 2.63559 R6 2.08283 -0.00011 0.00000 0.00027 0.00027 2.08310 R7 4.11032 0.00036 0.00000 -0.01818 -0.01818 4.09215 R8 2.80932 0.00265 0.00000 0.00620 0.00620 2.81552 R9 2.62705 0.00361 0.00000 0.00708 0.00708 2.63413 R10 2.08330 0.00008 0.00000 -0.00041 -0.00041 2.08289 R11 4.10530 0.00073 0.00000 -0.00091 -0.00091 4.10439 R12 2.12912 -0.00006 0.00000 -0.00106 -0.00106 2.12806 R13 2.12476 -0.00005 0.00000 -0.00059 -0.00059 2.12417 R14 2.64107 0.00021 0.00000 -0.00136 -0.00136 2.63971 R15 2.07774 -0.00010 0.00000 -0.00005 -0.00005 2.07768 R16 2.07812 0.00011 0.00000 -0.00028 -0.00028 2.07784 R17 2.66401 -0.00017 0.00000 -0.00088 -0.00088 2.66313 R18 2.81405 -0.00023 0.00000 -0.00095 -0.00095 2.81310 R19 2.30655 -0.00017 0.00000 0.00000 0.00000 2.30655 R20 2.66398 -0.00013 0.00000 0.00040 0.00039 2.66437 R21 2.81236 -0.00013 0.00000 -0.00130 -0.00131 2.81105 R22 2.30649 -0.00008 0.00000 0.00003 0.00003 2.30652 R23 2.66237 0.00018 0.00000 0.00295 0.00296 2.66532 R24 2.06479 -0.00010 0.00000 -0.00048 -0.00048 2.06431 R25 2.06461 0.00005 0.00000 0.00049 0.00049 2.06510 A1 1.98041 0.00050 0.00000 0.00109 0.00096 1.98137 A2 1.87420 -0.00024 0.00000 -0.00177 -0.00175 1.87244 A3 1.92506 -0.00009 0.00000 -0.00084 -0.00078 1.92427 A4 1.90667 -0.00009 0.00000 -0.00192 -0.00185 1.90482 A5 1.91972 -0.00017 0.00000 0.00059 0.00060 1.92032 A6 1.85279 0.00007 0.00000 0.00291 0.00289 1.85568 A7 2.08851 0.00060 0.00000 -0.00203 -0.00209 2.08642 A8 2.02371 -0.00026 0.00000 -0.00167 -0.00163 2.02207 A9 1.73399 0.00008 0.00000 0.01134 0.01131 1.74530 A10 2.10210 -0.00031 0.00000 0.00068 0.00067 2.10277 A11 1.61991 -0.00003 0.00000 0.00059 0.00062 1.62053 A12 1.70806 -0.00011 0.00000 -0.00409 -0.00408 1.70398 A13 2.08605 -0.00001 0.00000 0.00424 0.00422 2.09027 A14 2.02126 0.00007 0.00000 0.00021 0.00023 2.02149 A15 1.74736 0.00003 0.00000 -0.00653 -0.00657 1.74079 A16 2.10537 0.00006 0.00000 -0.00259 -0.00260 2.10277 A17 1.61547 -0.00030 0.00000 0.00152 0.00155 1.61702 A18 1.70365 -0.00003 0.00000 0.00014 0.00015 1.70380 A19 1.98489 -0.00078 0.00000 -0.00400 -0.00411 1.98078 A20 1.92346 -0.00011 0.00000 -0.00367 -0.00364 1.91983 A21 1.87220 0.00034 0.00000 0.00053 0.00059 1.87279 A22 1.92043 0.00058 0.00000 0.00378 0.00378 1.92421 A23 1.85551 -0.00025 0.00000 0.00013 0.00012 1.85563 A24 2.06155 0.00069 0.00000 -0.00069 -0.00072 2.06083 A25 2.10779 -0.00025 0.00000 0.00034 0.00034 2.10812 A26 2.10265 -0.00045 0.00000 -0.00080 -0.00080 2.10184 A27 2.06387 -0.00092 0.00000 -0.00178 -0.00180 2.06207 A28 2.10860 0.00046 0.00000 -0.00093 -0.00091 2.10768 A29 2.09778 0.00045 0.00000 0.00278 0.00280 2.10057 A30 1.90252 0.00023 0.00000 0.00108 0.00105 1.90357 A31 2.02691 -0.00021 0.00000 -0.00050 -0.00050 2.02641 A32 2.35373 -0.00002 0.00000 -0.00053 -0.00053 2.35320 A33 1.88384 -0.00007 0.00000 -0.00027 -0.00032 1.88352 A34 1.90289 0.00001 0.00000 0.00047 0.00043 1.90332 A35 2.02573 0.00013 0.00000 -0.00013 -0.00011 2.02562 A36 2.35456 -0.00013 0.00000 -0.00033 -0.00032 2.35424 A37 1.73209 0.00005 0.00000 0.00450 0.00452 1.73661 A38 1.87507 0.00002 0.00000 -0.00192 -0.00195 1.87312 A39 1.56267 -0.00005 0.00000 0.00028 0.00029 1.56296 A40 1.86806 0.00005 0.00000 -0.00024 -0.00027 1.86780 A41 2.10418 -0.00007 0.00000 -0.00077 -0.00077 2.10342 A42 2.19915 0.00001 0.00000 -0.00027 -0.00025 2.19889 A43 1.74010 0.00021 0.00000 -0.00382 -0.00380 1.73630 A44 1.87573 0.00013 0.00000 0.00176 0.00174 1.87747 A45 1.57089 -0.00035 0.00000 -0.00004 -0.00002 1.57087 A46 1.86743 -0.00021 0.00000 -0.00091 -0.00093 1.86650 A47 2.09449 0.00024 0.00000 0.00673 0.00673 2.10122 A48 2.20044 0.00002 0.00000 -0.00454 -0.00452 2.19591 A49 3.85709 -0.00044 0.00000 -0.00347 -0.00353 3.85357 A50 2.10444 0.00008 0.00000 0.00246 0.00247 2.10691 D1 -0.55969 -0.00017 0.00000 -0.02579 -0.02582 -0.58551 D2 2.97007 -0.00017 0.00000 -0.01784 -0.01789 2.95219 D3 1.16272 0.00000 0.00000 -0.01879 -0.01884 1.14389 D4 1.54913 -0.00014 0.00000 -0.02875 -0.02876 1.52036 D5 -1.20429 -0.00014 0.00000 -0.02080 -0.02082 -1.22512 D6 -3.01164 0.00003 0.00000 -0.02175 -0.02178 -3.03342 D7 -2.72244 -0.00024 0.00000 -0.02672 -0.02671 -2.74915 D8 0.80733 -0.00024 0.00000 -0.01877 -0.01878 0.78855 D9 -1.00002 -0.00007 0.00000 -0.01972 -0.01973 -1.01975 D10 -0.01587 0.00000 0.00000 0.02886 0.02882 0.01295 D11 -2.18163 -0.00011 0.00000 0.02970 0.02969 -2.15194 D12 -2.10630 0.00004 0.00000 0.03174 0.03172 -2.07458 D13 2.01113 -0.00006 0.00000 0.03258 0.03259 2.04372 D14 2.14977 0.00011 0.00000 0.02900 0.02896 2.17873 D15 -0.01598 0.00000 0.00000 0.02984 0.02983 0.01384 D16 0.59584 0.00007 0.00000 0.00845 0.00841 0.60425 D17 -2.70532 -0.00009 0.00000 0.00021 0.00019 -2.70513 D18 -2.95155 0.00009 0.00000 -0.00042 -0.00046 -2.95201 D19 0.03047 -0.00008 0.00000 -0.00866 -0.00868 0.02179 D20 -1.19185 -0.00011 0.00000 -0.00474 -0.00475 -1.19660 D21 1.79018 -0.00028 0.00000 -0.01298 -0.01297 1.77721 D22 0.86179 -0.00031 0.00000 0.00542 0.00543 0.86722 D23 -1.08231 -0.00021 0.00000 0.00742 0.00745 -1.07486 D24 2.96470 -0.00012 0.00000 0.01189 0.01190 2.97660 D25 2.96807 0.00031 0.00000 0.00522 0.00521 2.97328 D26 1.02397 0.00042 0.00000 0.00722 0.00724 1.03121 D27 -1.21221 0.00051 0.00000 0.01169 0.01169 -1.20052 D28 -1.19879 -0.00003 0.00000 0.00545 0.00544 -1.19334 D29 3.14030 0.00008 0.00000 0.00745 0.00747 -3.13542 D30 0.90412 0.00017 0.00000 0.01192 0.01192 0.91604 D31 0.58421 -0.00023 0.00000 -0.01882 -0.01881 0.56540 D32 -1.52023 -0.00030 0.00000 -0.02128 -0.02128 -1.54151 D33 2.75161 -0.00049 0.00000 -0.02368 -0.02370 2.72790 D34 -2.94915 0.00011 0.00000 -0.01452 -0.01449 -2.96365 D35 1.22959 0.00003 0.00000 -0.01698 -0.01696 1.21263 D36 -0.78175 -0.00016 0.00000 -0.01938 -0.01939 -0.80114 D37 -1.14036 0.00011 0.00000 -0.01783 -0.01780 -1.15816 D38 3.03839 0.00004 0.00000 -0.02028 -0.02027 3.01812 D39 1.02704 -0.00015 0.00000 -0.02268 -0.02269 1.00435 D40 -0.59946 0.00012 0.00000 0.00088 0.00092 -0.59855 D41 2.71398 0.00017 0.00000 0.00007 0.00009 2.71407 D42 2.95306 -0.00024 0.00000 -0.00437 -0.00434 2.94872 D43 -0.01668 -0.00018 0.00000 -0.00518 -0.00517 -0.02185 D44 1.20071 -0.00003 0.00000 -0.00506 -0.00506 1.19565 D45 -1.76903 0.00003 0.00000 -0.00587 -0.00589 -1.77493 D46 -0.88281 -0.00008 0.00000 0.00806 0.00805 -0.87476 D47 1.05855 0.00000 0.00000 0.00903 0.00898 1.06753 D48 -2.99325 0.00000 0.00000 0.00839 0.00837 -2.98488 D49 -2.98765 -0.00001 0.00000 0.00438 0.00439 -2.98326 D50 -1.04629 0.00008 0.00000 0.00534 0.00532 -1.04097 D51 1.18509 0.00007 0.00000 0.00471 0.00471 1.18980 D52 1.17732 0.00000 0.00000 0.00671 0.00672 1.18404 D53 3.11868 0.00008 0.00000 0.00768 0.00766 3.12633 D54 -0.93313 0.00007 0.00000 0.00704 0.00704 -0.92608 D55 -0.00313 0.00005 0.00000 0.00344 0.00344 0.00032 D56 2.96772 -0.00001 0.00000 0.00388 0.00389 2.97161 D57 -2.98565 0.00020 0.00000 0.01155 0.01153 -2.97412 D58 -0.01480 0.00014 0.00000 0.01198 0.01198 -0.00282 D59 0.00782 -0.00023 0.00000 -0.01606 -0.01605 -0.00823 D60 -3.12633 -0.00035 0.00000 -0.02130 -0.02129 3.13556 D61 -1.95697 0.00001 0.00000 0.00818 0.00820 -1.94877 D62 -0.00636 0.00018 0.00000 0.00831 0.00830 0.00194 D63 2.65644 0.00024 0.00000 0.00897 0.00898 2.66542 D64 1.17520 0.00017 0.00000 0.01483 0.01484 1.19004 D65 3.12581 0.00033 0.00000 0.01495 0.01495 3.14075 D66 -0.49458 0.00040 0.00000 0.01561 0.01562 -0.47896 D67 -0.00634 0.00019 0.00000 0.01757 0.01756 0.01122 D68 3.13451 0.00022 0.00000 0.02022 0.02021 -3.12846 D69 1.94926 -0.00003 0.00000 -0.01277 -0.01279 1.93647 D70 0.00235 -0.00008 0.00000 -0.01238 -0.01237 -0.01002 D71 -2.67650 -0.00007 0.00000 -0.00988 -0.00988 -2.68638 D72 -1.19140 -0.00006 0.00000 -0.01614 -0.01615 -1.20755 D73 -3.13831 -0.00011 0.00000 -0.01574 -0.01574 3.12914 D74 0.46602 -0.00010 0.00000 -0.01324 -0.01324 0.45278 D75 0.01140 0.00006 0.00000 -0.00572 -0.00572 0.00567 D76 -1.84415 -0.00014 0.00000 -0.00177 -0.00177 -1.84592 D77 1.81369 -0.00029 0.00000 -0.00657 -0.00656 1.80712 D78 1.85792 0.00015 0.00000 -0.00155 -0.00155 1.85637 D79 0.00237 -0.00006 0.00000 0.00241 0.00241 0.00478 D80 -2.62297 -0.00020 0.00000 -0.00240 -0.00239 -2.62536 D81 -1.77880 0.00010 0.00000 -0.00440 -0.00440 -1.78320 D82 2.64884 -0.00010 0.00000 -0.00044 -0.00044 2.64840 D83 0.02349 -0.00024 0.00000 -0.00524 -0.00524 0.01825 Item Value Threshold Converged? Maximum Force 0.003614 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.048797 0.001800 NO RMS Displacement 0.010648 0.001200 NO Predicted change in Energy=-8.398246D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435557 0.714806 1.352950 2 6 0 1.768006 1.446924 0.098336 3 6 0 1.899623 -1.248897 -0.154806 4 6 0 1.499880 -0.799113 1.208180 5 1 0 2.174289 1.042407 2.137248 6 1 0 0.421157 1.023017 1.726116 7 1 0 2.259319 -1.208265 1.932057 8 1 0 0.513073 -1.254929 1.494453 9 6 0 2.712793 0.914638 -0.778721 10 6 0 2.780173 -0.474563 -0.908500 11 1 0 1.790839 -2.327176 -0.355704 12 1 0 1.555663 2.528601 0.102271 13 1 0 3.274143 1.565776 -1.464084 14 1 0 3.393566 -0.929634 -1.699486 15 6 0 -1.018170 1.121473 -0.215882 16 8 0 -1.603697 -0.094316 0.190377 17 6 0 -0.911072 -1.143791 -0.447402 18 6 0 0.174748 -0.569607 -1.286504 19 6 0 0.106609 0.832263 -1.147142 20 1 0 0.545648 -1.110547 -2.160077 21 1 0 0.401497 1.565071 -1.902291 22 8 0 -1.512342 2.136823 0.247428 23 8 0 -1.309713 -2.272409 -0.208518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490160 0.000000 3 C 2.518893 2.710878 0.000000 4 C 1.522185 2.519589 1.489910 0.000000 5 H 1.126131 2.117986 3.252542 2.170067 0.000000 6 H 1.123945 2.154848 3.299292 2.179922 1.800799 7 H 2.170749 3.264039 2.118025 1.126122 2.261605 8 H 2.179646 3.289987 2.154673 1.124060 2.906987 9 C 2.493048 1.394697 2.394034 2.890653 2.968027 10 C 2.887344 2.393808 1.393921 2.494958 3.456136 11 H 3.507048 3.801383 1.102216 2.205758 4.209030 12 H 2.206462 1.102329 3.801828 3.507111 2.594726 13 H 3.469904 2.173414 3.394981 3.985185 3.801735 14 H 3.981878 3.394501 2.172517 3.472406 4.482869 15 C 2.940644 2.822663 3.759774 3.472345 3.966771 16 O 3.353106 3.708406 3.704789 3.341385 4.399503 17 C 3.493182 3.766576 2.827838 2.944902 4.580320 18 C 3.194695 2.919358 2.171950 2.834096 4.280051 19 C 2.833789 2.165471 2.920763 3.185928 3.886731 20 H 4.057735 3.624258 2.423531 3.514642 5.074908 21 H 3.519776 2.425657 3.635450 4.058428 4.442279 22 O 3.454622 3.355424 4.823525 4.314655 4.284906 23 O 4.347199 4.837350 3.369020 3.474399 5.350597 6 7 8 9 10 6 H 0.000000 7 H 2.898253 0.000000 8 H 2.291540 1.800847 0.000000 9 C 3.396697 3.472848 3.835767 0.000000 10 C 3.840431 2.979660 3.394540 1.396876 0.000000 11 H 4.175381 2.589457 2.491081 3.396808 2.171760 12 H 2.488123 4.219883 4.164165 2.172550 3.397070 13 H 4.314104 4.500994 4.932832 1.099462 2.171558 14 H 4.937896 3.814743 4.313272 2.170853 1.099545 15 C 2.419238 4.558866 3.304125 3.778842 4.177854 16 O 2.776142 4.381464 2.743784 4.537535 4.535464 17 C 3.345755 3.964513 2.410673 4.180825 3.779652 18 C 3.416585 3.887474 2.884069 2.983705 2.634418 19 C 2.896712 4.275440 3.391108 2.633385 2.985413 20 H 4.435098 4.437543 3.657527 3.272008 2.638944 21 H 3.668726 5.083809 4.416189 2.650954 3.287221 22 O 2.676845 5.315356 4.142627 4.516467 5.155695 23 O 4.195064 4.295632 2.694054 5.163618 4.522100 11 12 13 14 15 11 H 0.000000 12 H 4.882994 0.000000 13 H 4.310891 2.516679 0.000000 14 H 2.515474 4.310871 2.509332 0.000000 15 C 4.450086 2.950567 4.492145 5.086407 0.000000 16 O 4.099603 4.107190 5.411697 5.407585 1.409266 17 C 2.951124 4.457957 5.088361 4.488150 2.279581 18 C 2.562653 3.665313 3.767976 3.265113 2.330029 19 C 3.666752 2.557021 3.266767 3.770074 1.488628 20 H 2.507280 4.402471 3.884816 2.890591 3.347735 21 H 4.412685 2.505745 2.905877 3.900917 2.248602 22 O 5.585881 3.096323 5.115252 6.104225 1.220573 23 O 3.104526 5.599703 6.108997 5.113400 3.406389 16 17 18 19 20 16 O 0.000000 17 C 1.409925 0.000000 18 C 2.360073 1.487543 0.000000 19 C 2.360646 2.330257 1.410427 0.000000 20 H 3.343208 2.248642 1.092388 2.234570 0.000000 21 H 3.339705 3.343272 2.233262 1.092802 2.691870 22 O 2.233737 3.406867 3.538924 2.503538 4.536167 23 O 2.233749 1.220557 2.503041 3.539205 2.932724 21 22 23 21 H 0.000000 22 O 2.934446 0.000000 23 O 4.530271 4.437372 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 -0.972585 -0.769756 1.432927 2 6 0 -1.376610 -1.348992 0.120743 3 6 0 -1.359676 1.361699 0.147673 4 6 0 -0.953567 0.752261 1.445168 5 1 0 -1.709721 -1.135964 2.201493 6 1 0 0.031208 -1.169723 1.742249 7 1 0 -1.670629 1.125131 2.229349 8 1 0 0.064350 1.121573 1.746768 9 6 0 -2.310254 -0.678169 -0.668868 10 6 0 -2.301068 0.718601 -0.654338 11 1 0 -1.194192 2.447434 0.054537 12 1 0 -1.226537 -2.435231 0.008084 13 1 0 -2.924357 -1.223376 -1.399924 14 1 0 -2.906304 1.285778 -1.376141 15 6 0 1.415235 -1.145103 -0.241832 16 8 0 2.079072 -0.011569 0.268514 17 6 0 1.432501 1.134410 -0.238010 18 6 0 0.295638 0.710109 -1.098414 19 6 0 0.286716 -0.700276 -1.104728 20 1 0 -0.064648 1.357893 -1.900836 21 1 0 -0.067804 -1.333896 -1.921464 22 8 0 1.861479 -2.228334 0.100619 23 8 0 1.900780 2.208864 0.102613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200071 0.8822516 0.6762937 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6553425478 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000549 -0.000191 0.001362 Ang= 0.17 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) = -0.504079823625E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051657 -0.000015603 -0.000066144 2 6 -0.000217258 -0.000081823 0.000138806 3 6 -0.000749962 -0.000229872 0.000287912 4 6 0.000122241 0.000120080 -0.000171443 5 1 -0.000027151 0.000044328 0.000028650 6 1 -0.000012388 -0.000001971 -0.000004951 7 1 -0.000045340 0.000049344 0.000050846 8 1 0.000091703 -0.000067624 0.000057440 9 6 0.000240040 -0.000542039 -0.000231150 10 6 0.000440058 0.000845975 -0.000459294 11 1 -0.000039208 -0.000040049 -0.000046199 12 1 -0.000063229 -0.000061487 -0.000022030 13 1 -0.000047418 -0.000031748 -0.000036364 14 1 0.000076444 -0.000028880 0.000076876 15 6 0.000089884 0.000156941 -0.000052122 16 8 0.000151720 -0.000125101 0.000123637 17 6 -0.000276846 -0.000070510 0.000013591 18 6 0.000594130 -0.000264497 0.000289394 19 6 -0.000044599 0.000280220 0.000181188 20 1 -0.000227615 -0.000032848 -0.000169848 21 1 0.000172482 0.000075719 0.000251271 22 8 -0.000183468 0.000046690 -0.000192632 23 8 0.000007436 -0.000025244 -0.000047434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845975 RMS 0.000224181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694188 RMS 0.000096887 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 40 41 42 43 44 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 --- -0.03425 0.00503 0.00882 0.01093 0.01271 Eigenvalues --- 0.01642 0.01794 0.02226 0.02578 0.02729 Eigenvalues --- 0.02887 0.03076 0.03276 0.03704 0.03978 Eigenvalues --- 0.04167 0.04191 0.04426 0.04731 0.05037 Eigenvalues --- 0.05463 0.05904 0.06443 0.07246 0.08191 Eigenvalues --- 0.08538 0.08717 0.09523 0.09758 0.10293 Eigenvalues --- 0.10401 0.12957 0.13832 0.14221 0.15671 Eigenvalues --- 0.16454 0.18012 0.19455 0.21477 0.28384 Eigenvalues --- 0.29873 0.31062 0.32128 0.33023 0.35503 Eigenvalues --- 0.37192 0.37494 0.37945 0.38646 0.39543 Eigenvalues --- 0.40052 0.40333 0.40871 0.42084 0.42402 Eigenvalues --- 0.43783 0.46768 0.50621 0.55824 0.63078 Eigenvalues --- 0.76861 1.34776 1.36068 Eigenvectors required to have negative eigenvalues: R11 R7 D66 D80 D63 1 -0.50684 -0.41746 -0.22826 0.22767 -0.19815 D4 D1 D17 D82 D7 1 -0.15384 -0.15008 0.14366 -0.14047 -0.14047 RFO step: Lambda0=3.855113965D-06 Lambda=-1.40269737D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179320 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81599 -0.00009 0.00000 -0.00102 -0.00102 2.81498 R2 2.87651 -0.00005 0.00000 0.00025 0.00025 2.87676 R3 2.12808 0.00002 0.00000 0.00008 0.00008 2.12816 R4 2.12395 0.00001 0.00000 0.00003 0.00003 2.12398 R5 2.63559 0.00036 0.00000 -0.00036 -0.00036 2.63523 R6 2.08310 -0.00005 0.00000 -0.00006 -0.00006 2.08304 R7 4.09215 -0.00028 0.00000 0.00720 0.00720 4.09934 R8 2.81552 -0.00005 0.00000 -0.00010 -0.00010 2.81542 R9 2.63413 0.00069 0.00000 0.00141 0.00141 2.63554 R10 2.08289 0.00005 0.00000 0.00008 0.00008 2.08297 R11 4.10439 -0.00023 0.00000 -0.00366 -0.00366 4.10073 R12 2.12806 -0.00002 0.00000 0.00002 0.00002 2.12808 R13 2.12417 -0.00004 0.00000 -0.00008 -0.00008 2.12409 R14 2.63971 -0.00048 0.00000 0.00000 0.00000 2.63971 R15 2.07768 -0.00002 0.00000 0.00001 0.00001 2.07769 R16 2.07784 0.00000 0.00000 -0.00012 -0.00012 2.07772 R17 2.66313 0.00014 0.00000 0.00054 0.00054 2.66366 R18 2.81310 -0.00003 0.00000 -0.00048 -0.00048 2.81262 R19 2.30655 0.00004 0.00000 -0.00005 -0.00005 2.30649 R20 2.66437 -0.00003 0.00000 -0.00043 -0.00043 2.66394 R21 2.81105 0.00013 0.00000 0.00072 0.00072 2.81177 R22 2.30652 0.00001 0.00000 -0.00005 -0.00005 2.30647 R23 2.66532 0.00027 0.00000 -0.00016 -0.00016 2.66516 R24 2.06431 0.00007 0.00000 0.00023 0.00023 2.06455 R25 2.06510 -0.00008 0.00000 -0.00021 -0.00021 2.06488 A1 1.98137 -0.00001 0.00000 -0.00039 -0.00039 1.98098 A2 1.87244 -0.00002 0.00000 0.00009 0.00009 1.87254 A3 1.92427 0.00002 0.00000 0.00024 0.00024 1.92451 A4 1.90482 0.00003 0.00000 0.00001 0.00001 1.90483 A5 1.92032 0.00000 0.00000 0.00011 0.00011 1.92043 A6 1.85568 -0.00001 0.00000 -0.00005 -0.00005 1.85564 A7 2.08642 0.00005 0.00000 0.00155 0.00155 2.08797 A8 2.02207 -0.00002 0.00000 0.00012 0.00011 2.02219 A9 1.74530 0.00000 0.00000 -0.00123 -0.00123 1.74407 A10 2.10277 -0.00002 0.00000 -0.00007 -0.00007 2.10270 A11 1.62053 0.00003 0.00000 -0.00141 -0.00141 1.61912 A12 1.70398 -0.00005 0.00000 -0.00134 -0.00134 1.70264 A13 2.09027 -0.00003 0.00000 -0.00043 -0.00043 2.08984 A14 2.02149 0.00003 0.00000 -0.00025 -0.00025 2.02124 A15 1.74079 0.00002 0.00000 0.00127 0.00127 1.74206 A16 2.10277 -0.00001 0.00000 -0.00007 -0.00007 2.10271 A17 1.61702 0.00001 0.00000 0.00130 0.00130 1.61832 A18 1.70380 -0.00001 0.00000 -0.00069 -0.00069 1.70312 A19 1.98078 0.00002 0.00000 0.00019 0.00019 1.98096 A20 1.91983 0.00003 0.00000 0.00011 0.00011 1.91993 A21 1.87279 0.00007 0.00000 0.00030 0.00030 1.87309 A22 1.92421 -0.00003 0.00000 0.00003 0.00003 1.92424 A23 1.85563 -0.00004 0.00000 -0.00035 -0.00036 1.85527 A24 2.06083 0.00004 0.00000 0.00030 0.00030 2.06113 A25 2.10812 0.00001 0.00000 -0.00007 -0.00007 2.10805 A26 2.10184 -0.00004 0.00000 -0.00028 -0.00028 2.10156 A27 2.06207 -0.00008 0.00000 -0.00084 -0.00084 2.06123 A28 2.10768 0.00002 0.00000 0.00016 0.00016 2.10784 A29 2.10057 0.00006 0.00000 0.00084 0.00084 2.10142 A30 1.90357 -0.00001 0.00000 -0.00021 -0.00021 1.90336 A31 2.02641 0.00001 0.00000 -0.00012 -0.00012 2.02629 A32 2.35320 0.00000 0.00000 0.00033 0.00033 2.35353 A33 1.88352 0.00009 0.00000 0.00007 0.00007 1.88358 A34 1.90332 -0.00005 0.00000 0.00000 -0.00001 1.90332 A35 2.02562 0.00007 0.00000 0.00067 0.00067 2.02629 A36 2.35424 -0.00003 0.00000 -0.00067 -0.00067 2.35358 A37 1.73661 0.00011 0.00000 0.00048 0.00048 1.73709 A38 1.87312 -0.00005 0.00000 0.00063 0.00063 1.87375 A39 1.56296 0.00004 0.00000 0.00170 0.00170 1.56466 A40 1.86780 -0.00001 0.00000 -0.00033 -0.00033 1.86746 A41 2.10342 -0.00006 0.00000 -0.00100 -0.00100 2.10241 A42 2.19889 0.00002 0.00000 -0.00017 -0.00017 2.19872 A43 1.73630 0.00015 0.00000 0.00017 0.00017 1.73647 A44 1.87747 0.00000 0.00000 -0.00105 -0.00105 1.87642 A45 1.57087 -0.00012 0.00000 -0.00361 -0.00361 1.56726 A46 1.86650 -0.00002 0.00000 0.00044 0.00044 1.86694 A47 2.10122 -0.00006 0.00000 0.00040 0.00040 2.10162 A48 2.19591 0.00006 0.00000 0.00163 0.00162 2.19753 A49 3.85357 0.00009 0.00000 0.00048 0.00048 3.85405 A50 2.10691 -0.00001 0.00000 -0.00006 -0.00006 2.10685 D1 -0.58551 0.00000 0.00000 0.00333 0.00333 -0.58219 D2 2.95219 -0.00002 0.00000 -0.00083 -0.00084 2.95135 D3 1.14389 0.00005 0.00000 0.00134 0.00134 1.14523 D4 1.52036 0.00001 0.00000 0.00316 0.00316 1.52353 D5 -1.22512 -0.00001 0.00000 -0.00100 -0.00100 -1.22612 D6 -3.03342 0.00006 0.00000 0.00118 0.00118 -3.03225 D7 -2.74915 -0.00001 0.00000 0.00328 0.00328 -2.74587 D8 0.78855 -0.00003 0.00000 -0.00088 -0.00088 0.78767 D9 -1.01975 0.00004 0.00000 0.00130 0.00130 -1.01845 D10 0.01295 -0.00004 0.00000 -0.00377 -0.00377 0.00918 D11 -2.15194 -0.00004 0.00000 -0.00402 -0.00402 -2.15596 D12 -2.07458 -0.00002 0.00000 -0.00364 -0.00364 -2.07822 D13 2.04372 -0.00002 0.00000 -0.00390 -0.00390 2.03982 D14 2.17873 -0.00002 0.00000 -0.00365 -0.00365 2.17508 D15 0.01384 -0.00002 0.00000 -0.00391 -0.00391 0.00993 D16 0.60425 -0.00001 0.00000 -0.00203 -0.00203 0.60222 D17 -2.70513 -0.00001 0.00000 -0.00244 -0.00244 -2.70758 D18 -2.95201 0.00002 0.00000 0.00240 0.00240 -2.94961 D19 0.02179 0.00001 0.00000 0.00198 0.00198 0.02378 D20 -1.19660 -0.00003 0.00000 -0.00004 -0.00004 -1.19664 D21 1.77721 -0.00004 0.00000 -0.00046 -0.00046 1.77675 D22 0.86722 0.00001 0.00000 0.00064 0.00064 0.86786 D23 -1.07486 -0.00003 0.00000 0.00041 0.00041 -1.07444 D24 2.97660 -0.00006 0.00000 0.00037 0.00036 2.97696 D25 2.97328 0.00007 0.00000 0.00171 0.00171 2.97499 D26 1.03121 0.00003 0.00000 0.00148 0.00148 1.03269 D27 -1.20052 0.00001 0.00000 0.00144 0.00143 -1.19909 D28 -1.19334 0.00005 0.00000 0.00119 0.00119 -1.19216 D29 -3.13542 0.00000 0.00000 0.00096 0.00096 -3.13446 D30 0.91604 -0.00002 0.00000 0.00091 0.00091 0.91695 D31 0.56540 0.00002 0.00000 0.00297 0.00297 0.56836 D32 -1.54151 0.00003 0.00000 0.00303 0.00303 -1.53848 D33 2.72790 0.00005 0.00000 0.00327 0.00327 2.73117 D34 -2.96365 0.00000 0.00000 0.00095 0.00095 -2.96269 D35 1.21263 0.00001 0.00000 0.00101 0.00101 1.21364 D36 -0.80114 0.00004 0.00000 0.00125 0.00125 -0.79989 D37 -1.15816 0.00001 0.00000 0.00078 0.00078 -1.15738 D38 3.01812 0.00001 0.00000 0.00084 0.00084 3.01895 D39 1.00435 0.00004 0.00000 0.00108 0.00108 1.00543 D40 -0.59855 -0.00001 0.00000 -0.00152 -0.00152 -0.60007 D41 2.71407 -0.00004 0.00000 -0.00266 -0.00266 2.71141 D42 2.94872 0.00000 0.00000 0.00064 0.00064 2.94936 D43 -0.02185 -0.00003 0.00000 -0.00050 -0.00050 -0.02235 D44 1.19565 0.00001 0.00000 0.00066 0.00066 1.19631 D45 -1.77493 -0.00002 0.00000 -0.00048 -0.00048 -1.77540 D46 -0.87476 -0.00006 0.00000 0.00077 0.00077 -0.87399 D47 1.06753 -0.00004 0.00000 0.00079 0.00079 1.06833 D48 -2.98488 -0.00001 0.00000 0.00142 0.00142 -2.98346 D49 -2.98326 -0.00003 0.00000 0.00072 0.00072 -2.98254 D50 -1.04097 -0.00001 0.00000 0.00074 0.00074 -1.04023 D51 1.18980 0.00001 0.00000 0.00137 0.00137 1.19117 D52 1.18404 -0.00002 0.00000 0.00064 0.00064 1.18468 D53 3.12633 0.00000 0.00000 0.00066 0.00066 3.12699 D54 -0.92608 0.00002 0.00000 0.00129 0.00129 -0.92479 D55 0.00032 0.00002 0.00000 0.00141 0.00141 0.00173 D56 2.97161 0.00005 0.00000 0.00248 0.00248 2.97409 D57 -2.97412 0.00002 0.00000 0.00181 0.00180 -2.97231 D58 -0.00282 0.00005 0.00000 0.00287 0.00287 0.00005 D59 -0.00823 -0.00008 0.00000 -0.00342 -0.00342 -0.01165 D60 3.13556 -0.00012 0.00000 -0.00519 -0.00519 3.13037 D61 -1.94877 0.00002 0.00000 0.00335 0.00335 -1.94542 D62 0.00194 0.00008 0.00000 0.00240 0.00240 0.00435 D63 2.66542 0.00008 0.00000 0.00743 0.00742 2.67284 D64 1.19004 0.00007 0.00000 0.00559 0.00559 1.19563 D65 3.14075 0.00013 0.00000 0.00464 0.00465 -3.13779 D66 -0.47896 0.00013 0.00000 0.00967 0.00966 -0.46929 D67 0.01122 0.00005 0.00000 0.00313 0.00313 0.01435 D68 -3.12846 0.00007 0.00000 0.00294 0.00294 -3.12552 D69 1.93647 -0.00002 0.00000 -0.00084 -0.00084 1.93563 D70 -0.01002 0.00000 0.00000 -0.00162 -0.00162 -0.01164 D71 -2.68638 0.00008 0.00000 0.00124 0.00123 -2.68515 D72 -1.20755 -0.00004 0.00000 -0.00060 -0.00060 -1.20816 D73 3.12914 -0.00002 0.00000 -0.00138 -0.00138 3.12776 D74 0.45278 0.00006 0.00000 0.00147 0.00147 0.45426 D75 0.00567 0.00002 0.00000 -0.00119 -0.00119 0.00449 D76 -1.84592 -0.00014 0.00000 -0.00113 -0.00113 -1.84705 D77 1.80712 -0.00010 0.00000 -0.00604 -0.00604 1.80108 D78 1.85637 0.00012 0.00000 -0.00052 -0.00052 1.85585 D79 0.00478 -0.00005 0.00000 -0.00046 -0.00046 0.00432 D80 -2.62536 0.00000 0.00000 -0.00538 -0.00538 -2.63074 D81 -1.78320 0.00000 0.00000 -0.00387 -0.00387 -1.78707 D82 2.64840 -0.00017 0.00000 -0.00381 -0.00381 2.64458 D83 0.01825 -0.00012 0.00000 -0.00873 -0.00873 0.00952 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.011547 0.001800 NO RMS Displacement 0.001794 0.001200 NO Predicted change in Energy=-5.086552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435621 0.714499 1.353594 2 6 0 1.770084 1.446890 0.100312 3 6 0 1.898570 -1.248379 -0.155950 4 6 0 1.500968 -0.799418 1.207877 5 1 0 2.172807 1.041944 2.139472 6 1 0 0.420415 1.022069 1.725146 7 1 0 2.261930 -1.208031 1.930477 8 1 0 0.515235 -1.256339 1.495930 9 6 0 2.713434 0.915027 -0.778240 10 6 0 2.780413 -0.474053 -0.909522 11 1 0 1.789298 -2.326606 -0.357094 12 1 0 1.556603 2.528311 0.103783 13 1 0 3.273868 1.566530 -1.464015 14 1 0 3.394302 -0.929287 -1.699938 15 6 0 -1.019066 1.122072 -0.217604 16 8 0 -1.602764 -0.093711 0.192273 17 6 0 -0.911551 -1.143607 -0.445844 18 6 0 0.174508 -0.570195 -1.285836 19 6 0 0.105922 0.831702 -1.147839 20 1 0 0.542936 -1.111783 -2.160207 21 1 0 0.404522 1.565152 -1.900740 22 8 0 -1.516169 2.137950 0.241317 23 8 0 -1.310295 -2.272182 -0.207054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489623 0.000000 3 C 2.519114 2.710471 0.000000 4 C 1.522317 2.518933 1.489858 0.000000 5 H 1.126173 2.117626 3.254189 2.170219 0.000000 6 H 1.123963 2.154568 3.298241 2.180132 1.800816 7 H 2.170646 3.261905 2.118215 1.126134 2.261418 8 H 2.179811 3.290872 2.154619 1.124020 2.905821 9 C 2.493538 1.394504 2.394071 2.890338 2.970089 10 C 2.888393 2.393857 1.394668 2.495239 3.458872 11 H 3.507116 3.801166 1.102259 2.205578 4.210351 12 H 2.206032 1.102296 3.801024 3.506551 2.594807 13 H 3.470451 2.173201 3.395024 3.984958 3.804293 14 H 3.982778 3.394879 2.173231 3.472314 4.485407 15 C 2.942834 2.825940 3.759713 3.474866 3.968662 16 O 3.351665 3.709179 3.703222 3.341052 4.397299 17 C 3.492815 3.768305 2.826977 2.945083 4.579712 18 C 3.194908 2.921626 2.170015 2.833839 4.280762 19 C 2.835314 2.169279 2.919618 3.186864 3.888782 20 H 4.059433 3.628036 2.423520 3.515593 5.077624 21 H 3.518162 2.425480 3.632138 4.056709 4.441158 22 O 3.460699 3.361087 4.825504 4.320357 4.291010 23 O 4.346947 4.838874 3.368620 3.474805 5.349918 6 7 8 9 10 6 H 0.000000 7 H 2.899429 0.000000 8 H 2.291872 1.800585 0.000000 9 C 3.396518 3.471078 3.836503 0.000000 10 C 3.840500 2.978782 3.395467 1.396877 0.000000 11 H 4.174109 2.589898 2.490462 3.396996 2.172427 12 H 2.487670 4.218359 4.164864 2.172304 3.396864 13 H 4.313859 4.499420 4.933550 1.099468 2.171391 14 H 4.937914 3.813119 4.313880 2.171314 1.099480 15 C 2.419997 4.561641 3.308643 3.780045 4.178804 16 O 2.772710 4.381658 2.745386 4.537511 4.535509 17 C 3.343275 3.965102 2.412243 4.181982 3.780727 18 C 3.414936 3.887008 2.885326 2.984909 2.634690 19 C 2.896409 4.276086 3.393665 2.634893 2.985748 20 H 4.434445 4.438232 3.659098 3.275493 2.641442 21 H 3.666365 5.081213 4.417061 2.648347 3.284163 22 O 2.682777 5.321925 4.149922 4.519356 5.158256 23 O 4.192952 4.296772 2.695302 5.164780 4.523341 11 12 13 14 15 11 H 0.000000 12 H 4.882292 0.000000 13 H 4.311117 2.516349 0.000000 14 H 2.516301 4.311094 2.509834 0.000000 15 C 4.449691 2.952096 4.492257 5.087555 0.000000 16 O 4.098012 4.106632 5.411214 5.408264 1.409550 17 C 2.949907 4.458347 5.089130 4.489884 2.279683 18 C 2.560290 3.666329 3.768736 3.266114 2.330131 19 C 3.665234 2.559202 3.267388 3.770854 1.488372 20 H 2.506079 4.404935 3.887934 2.894036 3.347188 21 H 4.409788 2.504611 2.902392 3.898889 2.248526 22 O 5.587170 3.100520 5.116556 6.106484 1.220544 23 O 3.103699 5.600041 6.109846 5.115203 3.406742 16 17 18 19 20 16 O 0.000000 17 C 1.409698 0.000000 18 C 2.360199 1.487922 0.000000 19 C 2.360486 2.330213 1.410341 0.000000 20 H 3.342852 2.248463 1.092512 2.234503 0.000000 21 H 3.340916 3.344569 2.233992 1.092689 2.693039 22 O 2.233879 3.406812 3.539016 2.503441 4.535196 23 O 2.233996 1.220533 2.503032 3.539046 2.931859 21 22 23 21 H 0.000000 22 O 2.933524 0.000000 23 O 4.531479 4.437644 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 -0.972862 -0.767956 1.434527 2 6 0 -1.378018 -1.349599 0.124368 3 6 0 -1.359814 1.360737 0.144230 4 6 0 -0.955869 0.754238 1.443716 5 1 0 -1.708458 -1.133642 2.204876 6 1 0 0.031875 -1.166083 1.743221 7 1 0 -1.675043 1.127432 2.225824 8 1 0 0.060732 1.125603 1.747084 9 6 0 -2.310424 -0.680837 -0.668108 10 6 0 -2.301781 0.715970 -0.657064 11 1 0 -1.194514 2.446393 0.049358 12 1 0 -1.226068 -2.435660 0.012828 13 1 0 -2.923022 -1.227838 -1.399095 14 1 0 -2.907585 1.281870 -1.379293 15 6 0 1.416674 -1.144842 -0.241285 16 8 0 2.077854 -0.010440 0.271358 17 6 0 1.432162 1.134785 -0.237357 18 6 0 0.295676 0.709411 -1.098384 19 6 0 0.288073 -0.700899 -1.104085 20 1 0 -0.062242 1.356422 -1.902655 21 1 0 -0.069422 -1.336565 -1.917778 22 8 0 1.866277 -2.227537 0.098356 23 8 0 1.899724 2.209980 0.101822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198884 0.8816638 0.6759597 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6092454683 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000462 0.000142 -0.000336 Ang= 0.07 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) = -0.504149202332E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031184 -0.000251723 0.000062003 2 6 -0.000173032 0.000131057 -0.000179149 3 6 -0.000083219 0.000020610 -0.000079678 4 6 0.000062319 0.000190894 -0.000084415 5 1 -0.000040919 0.000027295 0.000034452 6 1 -0.000013255 -0.000008482 -0.000018920 7 1 -0.000017498 0.000034711 0.000011786 8 1 0.000043491 -0.000046274 0.000033152 9 6 0.000159305 -0.000454540 -0.000157827 10 6 -0.000114373 0.000323937 0.000095416 11 1 -0.000002442 -0.000006808 -0.000059725 12 1 -0.000018373 -0.000020675 -0.000006091 13 1 -0.000021659 -0.000013447 -0.000014342 14 1 0.000006159 -0.000004363 0.000035537 15 6 0.000073090 -0.000001480 -0.000073109 16 8 0.000047107 -0.000035346 0.000061857 17 6 -0.000047845 -0.000012079 0.000026274 18 6 0.000319607 -0.000047763 0.000139206 19 6 0.000036258 0.000145927 0.000209347 20 1 -0.000128137 -0.000005794 -0.000086770 21 1 0.000100003 0.000018816 0.000159683 22 8 -0.000117884 0.000036331 -0.000102230 23 8 -0.000037514 -0.000020803 -0.000006455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454540 RMS 0.000114770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329093 RMS 0.000052598 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 40 41 42 43 44 45 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 --- -0.03686 0.00444 0.00627 0.01093 0.01279 Eigenvalues --- 0.01349 0.01782 0.02281 0.02543 0.02717 Eigenvalues --- 0.02838 0.03076 0.03268 0.03700 0.03963 Eigenvalues --- 0.04179 0.04190 0.04419 0.04730 0.05037 Eigenvalues --- 0.05465 0.05916 0.06448 0.07219 0.08190 Eigenvalues --- 0.08415 0.08694 0.09484 0.09776 0.10290 Eigenvalues --- 0.10397 0.12968 0.13832 0.14209 0.15662 Eigenvalues --- 0.16458 0.18014 0.19464 0.21476 0.28397 Eigenvalues --- 0.29904 0.31084 0.32127 0.33023 0.35509 Eigenvalues --- 0.37174 0.37491 0.37948 0.38638 0.39541 Eigenvalues --- 0.40050 0.40332 0.40874 0.42089 0.42393 Eigenvalues --- 0.43772 0.46779 0.50682 0.55812 0.63072 Eigenvalues --- 0.76762 1.34773 1.36062 Eigenvectors required to have negative eigenvalues: R11 R7 D80 D66 D82 1 -0.56653 -0.38612 0.19924 -0.17959 -0.17391 D63 D4 D41 D1 D17 1 -0.15866 -0.13876 -0.13471 -0.13312 0.13172 RFO step: Lambda0=1.488992231D-06 Lambda=-8.38212367D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231457 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81498 0.00011 0.00000 0.00083 0.00083 2.81581 R2 2.87676 -0.00015 0.00000 -0.00080 -0.00080 2.87596 R3 2.12816 0.00001 0.00000 0.00002 0.00002 2.12818 R4 2.12398 0.00000 0.00000 0.00007 0.00007 2.12405 R5 2.63523 0.00018 0.00000 -0.00038 -0.00038 2.63485 R6 2.08304 -0.00002 0.00000 -0.00016 -0.00016 2.08288 R7 4.09934 -0.00027 0.00000 0.00613 0.00613 4.10547 R8 2.81542 -0.00003 0.00000 0.00025 0.00025 2.81567 R9 2.63554 -0.00007 0.00000 -0.00057 -0.00057 2.63497 R10 2.08297 0.00002 0.00000 0.00009 0.00009 2.08306 R11 4.10073 -0.00014 0.00000 -0.00343 -0.00343 4.09730 R12 2.12808 -0.00002 0.00000 0.00000 0.00000 2.12809 R13 2.12409 -0.00001 0.00000 0.00000 0.00000 2.12409 R14 2.63971 -0.00033 0.00000 -0.00013 -0.00013 2.63958 R15 2.07769 -0.00001 0.00000 0.00000 0.00000 2.07770 R16 2.07772 -0.00002 0.00000 -0.00001 -0.00001 2.07770 R17 2.66366 0.00004 0.00000 0.00035 0.00035 2.66401 R18 2.81262 -0.00005 0.00000 -0.00057 -0.00057 2.81204 R19 2.30649 0.00004 0.00000 -0.00002 -0.00002 2.30647 R20 2.66394 -0.00001 0.00000 -0.00042 -0.00042 2.66353 R21 2.81177 0.00007 0.00000 0.00092 0.00092 2.81268 R22 2.30647 0.00003 0.00000 -0.00003 -0.00003 2.30644 R23 2.66516 0.00006 0.00000 -0.00046 -0.00046 2.66470 R24 2.06455 0.00003 0.00000 0.00022 0.00022 2.06477 R25 2.06488 -0.00007 0.00000 -0.00025 -0.00025 2.06463 A1 1.98098 -0.00002 0.00000 0.00043 0.00043 1.98141 A2 1.87254 0.00001 0.00000 0.00022 0.00022 1.87276 A3 1.92451 0.00000 0.00000 -0.00071 -0.00071 1.92380 A4 1.90483 0.00000 0.00000 0.00028 0.00028 1.90511 A5 1.92043 0.00002 0.00000 0.00016 0.00016 1.92059 A6 1.85564 -0.00001 0.00000 -0.00043 -0.00043 1.85521 A7 2.08797 -0.00005 0.00000 0.00050 0.00050 2.08847 A8 2.02219 0.00001 0.00000 0.00045 0.00044 2.02263 A9 1.74407 0.00000 0.00000 -0.00280 -0.00280 1.74127 A10 2.10270 0.00004 0.00000 0.00061 0.00061 2.10330 A11 1.61912 0.00001 0.00000 -0.00102 -0.00102 1.61810 A12 1.70264 -0.00003 0.00000 -0.00011 -0.00011 1.70253 A13 2.08984 -0.00001 0.00000 -0.00094 -0.00094 2.08890 A14 2.02124 0.00002 0.00000 0.00065 0.00065 2.02189 A15 1.74206 0.00000 0.00000 0.00085 0.00085 1.74292 A16 2.10271 -0.00002 0.00000 -0.00077 -0.00077 2.10194 A17 1.61832 -0.00001 0.00000 0.00076 0.00076 1.61907 A18 1.70312 0.00001 0.00000 0.00103 0.00103 1.70415 A19 1.98096 0.00002 0.00000 0.00027 0.00027 1.98123 A20 1.91993 0.00002 0.00000 0.00031 0.00031 1.92024 A21 1.87309 0.00002 0.00000 -0.00028 -0.00028 1.87281 A22 1.92424 -0.00002 0.00000 0.00004 0.00004 1.92428 A23 1.85527 -0.00001 0.00000 -0.00031 -0.00031 1.85497 A24 2.06113 -0.00002 0.00000 0.00036 0.00036 2.06149 A25 2.10805 0.00002 0.00000 -0.00021 -0.00021 2.10784 A26 2.10156 0.00000 0.00000 -0.00019 -0.00019 2.10137 A27 2.06123 0.00009 0.00000 0.00048 0.00048 2.06171 A28 2.10784 -0.00005 0.00000 -0.00023 -0.00023 2.10761 A29 2.10142 -0.00003 0.00000 -0.00017 -0.00017 2.10125 A30 1.90336 0.00001 0.00000 -0.00003 -0.00003 1.90333 A31 2.02629 -0.00001 0.00000 -0.00022 -0.00022 2.02607 A32 2.35353 0.00000 0.00000 0.00026 0.00026 2.35379 A33 1.88358 0.00002 0.00000 -0.00014 -0.00014 1.88344 A34 1.90332 -0.00002 0.00000 0.00009 0.00009 1.90341 A35 2.02629 -0.00001 0.00000 0.00030 0.00030 2.02659 A36 2.35358 0.00003 0.00000 -0.00039 -0.00039 2.35319 A37 1.73709 0.00006 0.00000 0.00016 0.00016 1.73725 A38 1.87375 -0.00002 0.00000 0.00115 0.00115 1.87490 A39 1.56466 0.00001 0.00000 0.00246 0.00246 1.56712 A40 1.86746 0.00000 0.00000 -0.00045 -0.00045 1.86702 A41 2.10241 -0.00002 0.00000 -0.00107 -0.00107 2.10134 A42 2.19872 0.00000 0.00000 -0.00052 -0.00053 2.19819 A43 1.73647 0.00010 0.00000 0.00168 0.00168 1.73815 A44 1.87642 0.00000 0.00000 -0.00089 -0.00089 1.87553 A45 1.56726 -0.00007 0.00000 -0.00448 -0.00447 1.56278 A46 1.86694 0.00000 0.00000 0.00048 0.00048 1.86742 A47 2.10162 -0.00003 0.00000 0.00047 0.00047 2.10209 A48 2.19753 0.00001 0.00000 0.00119 0.00118 2.19871 A49 3.85405 0.00004 0.00000 -0.00001 -0.00002 3.85403 A50 2.10685 -0.00001 0.00000 -0.00013 -0.00013 2.10672 D1 -0.58219 0.00004 0.00000 0.00532 0.00532 -0.57686 D2 2.95135 0.00001 0.00000 0.00105 0.00105 2.95240 D3 1.14523 0.00004 0.00000 0.00256 0.00256 1.14779 D4 1.52353 0.00004 0.00000 0.00610 0.00610 1.52962 D5 -1.22612 0.00000 0.00000 0.00182 0.00182 -1.22430 D6 -3.03225 0.00003 0.00000 0.00333 0.00333 -3.02891 D7 -2.74587 0.00003 0.00000 0.00534 0.00534 -2.74053 D8 0.78767 0.00000 0.00000 0.00107 0.00107 0.78874 D9 -1.01845 0.00003 0.00000 0.00258 0.00258 -1.01588 D10 0.00918 -0.00001 0.00000 -0.00508 -0.00509 0.00410 D11 -2.15596 -0.00001 0.00000 -0.00556 -0.00556 -2.16153 D12 -2.07822 -0.00002 0.00000 -0.00584 -0.00584 -2.08406 D13 2.03982 -0.00002 0.00000 -0.00632 -0.00632 2.03350 D14 2.17508 -0.00001 0.00000 -0.00557 -0.00558 2.16951 D15 0.00993 -0.00001 0.00000 -0.00606 -0.00606 0.00388 D16 0.60222 -0.00002 0.00000 -0.00320 -0.00320 0.59901 D17 -2.70758 -0.00002 0.00000 -0.00349 -0.00349 -2.71107 D18 -2.94961 0.00001 0.00000 0.00123 0.00123 -2.94838 D19 0.02378 0.00000 0.00000 0.00095 0.00095 0.02472 D20 -1.19664 -0.00001 0.00000 0.00058 0.00058 -1.19607 D21 1.77675 -0.00002 0.00000 0.00029 0.00029 1.77704 D22 0.86786 0.00003 0.00000 0.00083 0.00083 0.86869 D23 -1.07444 -0.00001 0.00000 -0.00011 -0.00010 -1.07455 D24 2.97696 0.00000 0.00000 0.00061 0.00060 2.97757 D25 2.97499 -0.00002 0.00000 0.00066 0.00066 2.97565 D26 1.03269 -0.00006 0.00000 -0.00027 -0.00027 1.03242 D27 -1.19909 -0.00005 0.00000 0.00044 0.00044 -1.19865 D28 -1.19216 0.00002 0.00000 0.00108 0.00108 -1.19108 D29 -3.13446 -0.00002 0.00000 0.00014 0.00014 -3.13432 D30 0.91695 -0.00001 0.00000 0.00085 0.00085 0.91780 D31 0.56836 0.00000 0.00000 0.00320 0.00320 0.57157 D32 -1.53848 0.00001 0.00000 0.00333 0.00333 -1.53516 D33 2.73117 0.00003 0.00000 0.00383 0.00383 2.73500 D34 -2.96269 0.00000 0.00000 0.00020 0.00020 -2.96249 D35 1.21364 0.00001 0.00000 0.00033 0.00033 1.21397 D36 -0.79989 0.00002 0.00000 0.00083 0.00083 -0.79905 D37 -1.15738 0.00001 0.00000 0.00204 0.00204 -1.15534 D38 3.01895 0.00002 0.00000 0.00217 0.00217 3.02112 D39 1.00543 0.00004 0.00000 0.00267 0.00267 1.00810 D40 -0.60007 0.00000 0.00000 -0.00107 -0.00107 -0.60114 D41 2.71141 -0.00001 0.00000 -0.00164 -0.00164 2.70977 D42 2.94936 -0.00001 0.00000 0.00175 0.00175 2.95111 D43 -0.02235 -0.00002 0.00000 0.00119 0.00119 -0.02117 D44 1.19631 -0.00001 0.00000 0.00021 0.00021 1.19652 D45 -1.77540 -0.00002 0.00000 -0.00036 -0.00036 -1.77576 D46 -0.87399 -0.00001 0.00000 0.00001 0.00001 -0.87399 D47 1.06833 0.00000 0.00000 -0.00007 -0.00007 1.06826 D48 -2.98346 0.00000 0.00000 0.00060 0.00060 -2.98286 D49 -2.98254 -0.00001 0.00000 0.00066 0.00066 -2.98188 D50 -1.04023 0.00001 0.00000 0.00059 0.00059 -1.03964 D51 1.19117 0.00001 0.00000 0.00126 0.00126 1.19243 D52 1.18468 0.00001 0.00000 0.00117 0.00117 1.18584 D53 3.12699 0.00002 0.00000 0.00109 0.00109 3.12809 D54 -0.92479 0.00002 0.00000 0.00177 0.00177 -0.92303 D55 0.00173 -0.00001 0.00000 0.00105 0.00105 0.00277 D56 2.97409 0.00000 0.00000 0.00160 0.00161 2.97569 D57 -2.97231 0.00000 0.00000 0.00133 0.00133 -2.97098 D58 0.00005 0.00001 0.00000 0.00189 0.00189 0.00193 D59 -0.01165 -0.00005 0.00000 -0.00383 -0.00383 -0.01548 D60 3.13037 -0.00007 0.00000 -0.00626 -0.00626 3.12411 D61 -1.94542 0.00002 0.00000 0.00342 0.00342 -1.94199 D62 0.00435 0.00006 0.00000 0.00327 0.00327 0.00762 D63 2.67284 0.00004 0.00000 0.00759 0.00758 2.68043 D64 1.19563 0.00005 0.00000 0.00650 0.00650 1.20213 D65 -3.13779 0.00009 0.00000 0.00635 0.00635 -3.13144 D66 -0.46929 0.00007 0.00000 0.01066 0.01066 -0.45863 D67 0.01435 0.00002 0.00000 0.00296 0.00296 0.01730 D68 -3.12552 0.00005 0.00000 0.00318 0.00318 -3.12234 D69 1.93563 0.00002 0.00000 0.00027 0.00027 1.93590 D70 -0.01164 0.00002 0.00000 -0.00091 -0.00091 -0.01255 D71 -2.68515 0.00007 0.00000 0.00305 0.00305 -2.68210 D72 -1.20816 -0.00002 0.00000 -0.00001 -0.00001 -1.20816 D73 3.12776 -0.00002 0.00000 -0.00119 -0.00119 3.12657 D74 0.45426 0.00003 0.00000 0.00277 0.00276 0.45702 D75 0.00449 0.00002 0.00000 -0.00014 -0.00014 0.00435 D76 -1.84705 -0.00010 0.00000 -0.00187 -0.00187 -1.84892 D77 1.80108 -0.00007 0.00000 -0.00622 -0.00622 1.79485 D78 1.85585 0.00007 0.00000 0.00033 0.00033 1.85618 D79 0.00432 -0.00005 0.00000 -0.00140 -0.00140 0.00292 D80 -2.63074 -0.00001 0.00000 -0.00575 -0.00576 -2.63650 D81 -1.78707 0.00001 0.00000 -0.00409 -0.00409 -1.79116 D82 2.64458 -0.00010 0.00000 -0.00582 -0.00582 2.63876 D83 0.00952 -0.00007 0.00000 -0.01017 -0.01018 -0.00065 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.013097 0.001800 NO RMS Displacement 0.002315 0.001200 NO Predicted change in Energy=-3.447227D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435253 0.713615 1.353693 2 6 0 1.772744 1.447570 0.101613 3 6 0 1.897771 -1.248363 -0.157105 4 6 0 1.502404 -0.799764 1.207633 5 1 0 2.169170 1.041661 2.142390 6 1 0 0.418527 1.020335 1.721885 7 1 0 2.265657 -1.207317 1.928413 8 1 0 0.518212 -1.258471 1.498097 9 6 0 2.714321 0.914843 -0.777994 10 6 0 2.779876 -0.474171 -0.909951 11 1 0 1.789566 -2.326673 -0.358660 12 1 0 1.559277 2.528909 0.105228 13 1 0 3.274441 1.565968 -1.464388 14 1 0 3.393694 -0.929486 -1.700368 15 6 0 -1.020616 1.122703 -0.219047 16 8 0 -1.602110 -0.093133 0.194421 17 6 0 -0.911601 -1.143101 -0.443852 18 6 0 0.174592 -0.569982 -1.284733 19 6 0 0.105304 0.831708 -1.147473 20 1 0 0.539726 -1.111416 -2.160724 21 1 0 0.407768 1.565835 -1.897973 22 8 0 -1.521963 2.138944 0.234387 23 8 0 -1.310420 -2.271660 -0.205192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490065 0.000000 3 C 2.519085 2.711203 0.000000 4 C 1.521893 2.519300 1.489988 0.000000 5 H 1.126184 2.118179 3.256615 2.170068 0.000000 6 H 1.124000 2.154463 3.296325 2.179910 1.800564 7 H 2.170219 3.260151 2.118115 1.126135 2.261194 8 H 2.179665 3.293429 2.154757 1.124018 2.903684 9 C 2.494113 1.394301 2.394101 2.889868 2.973536 10 C 2.888413 2.393881 1.394368 2.494416 3.462296 11 H 3.507283 3.802242 1.102308 2.206170 4.212484 12 H 2.206658 1.102214 3.801471 3.506935 2.594976 13 H 3.471411 2.172895 3.394800 3.984532 3.808591 14 H 3.982783 3.394851 2.172816 3.471350 4.489061 15 C 2.944853 2.830410 3.760688 3.478064 3.969595 16 O 3.349676 3.711067 3.702336 3.341247 4.393733 17 C 3.490886 3.770254 2.825929 2.944945 4.577442 18 C 3.193459 2.923450 2.168200 2.833332 4.280292 19 C 2.835232 2.172524 2.918983 3.187493 3.889321 20 H 4.060029 3.631379 2.424362 3.517059 5.080119 21 H 3.515016 2.423941 3.629110 4.054513 4.438674 22 O 3.468362 3.369083 4.829254 4.327818 4.297553 23 O 4.345194 4.840733 3.367779 3.474842 5.347595 6 7 8 9 10 6 H 0.000000 7 H 2.901203 0.000000 8 H 2.291937 1.800376 0.000000 9 C 3.395761 3.468358 3.837549 0.000000 10 C 3.838760 2.976279 3.395431 1.396807 0.000000 11 H 4.172634 2.590429 2.490972 3.396828 2.171727 12 H 2.488108 4.216913 4.167511 2.172422 3.396902 13 H 4.313501 4.496649 4.934630 1.099470 2.171212 14 H 4.936116 3.810211 4.313561 2.171145 1.099474 15 C 2.418435 4.565104 3.314599 3.782246 4.179844 16 O 2.766935 4.382666 2.748336 4.537972 4.535045 17 C 3.337680 3.965695 2.414299 4.182594 3.780439 18 C 3.410038 3.886265 2.887254 2.985249 2.633847 19 C 2.892559 4.276193 3.396819 2.636361 2.985813 20 H 4.430994 4.439491 3.661839 3.278190 2.643631 21 H 3.660745 5.077731 4.418393 2.645436 3.280962 22 O 2.688761 5.330408 4.159532 4.524316 5.161754 23 O 4.188092 4.298073 2.696598 5.165312 4.523072 11 12 13 14 15 11 H 0.000000 12 H 4.883123 0.000000 13 H 4.310469 2.516493 0.000000 14 H 2.515062 4.311120 2.509422 0.000000 15 C 4.451382 2.956081 4.493870 5.088411 0.000000 16 O 4.098544 4.108214 5.411563 5.408121 1.409733 17 C 2.950322 4.459863 5.089548 4.489992 2.279537 18 C 2.559631 3.667760 3.768769 3.265672 2.330105 19 C 3.665287 2.561989 3.268486 3.771075 1.488068 20 H 2.507266 4.407492 3.889979 2.896577 3.346052 21 H 4.408000 2.503257 2.899277 3.896335 2.248431 22 O 5.591034 3.108503 5.120510 6.109191 1.220532 23 O 3.104270 5.601516 6.110149 5.115240 3.406740 16 17 18 19 20 16 O 0.000000 17 C 1.409478 0.000000 18 C 2.360498 1.488409 0.000000 19 C 2.360354 2.330032 1.410098 0.000000 20 H 3.342315 2.248334 1.092628 2.234084 0.000000 21 H 3.342140 3.345675 2.234312 1.092556 2.693348 22 O 2.233874 3.406519 3.538969 2.503277 4.533427 23 O 2.233999 1.220517 2.503273 3.538794 2.931436 21 22 23 21 H 0.000000 22 O 2.932452 0.000000 23 O 4.532554 4.437500 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 -0.971932 -0.765706 1.436058 2 6 0 -1.378802 -1.352110 0.128052 3 6 0 -1.361656 1.359012 0.140111 4 6 0 -0.959298 0.756123 1.441917 5 1 0 -1.703864 -1.132145 2.209549 6 1 0 0.034851 -1.160462 1.742539 7 1 0 -1.681719 1.128910 2.221223 8 1 0 0.055210 1.131379 1.747486 9 6 0 -2.310275 -0.685578 -0.667038 10 6 0 -2.302546 0.711187 -0.659458 11 1 0 -1.199192 2.444930 0.042786 12 1 0 -1.225026 -2.438066 0.018845 13 1 0 -2.921421 -1.234608 -1.397723 14 1 0 -2.908985 1.274740 -1.382978 15 6 0 1.419801 -1.143344 -0.239997 16 8 0 2.076834 -0.007035 0.274259 17 6 0 1.430108 1.136168 -0.237072 18 6 0 0.294455 0.707609 -1.098461 19 6 0 0.289881 -0.702477 -1.102125 20 1 0 -0.061044 1.352282 -1.905834 21 1 0 -0.070150 -1.341043 -1.912242 22 8 0 1.875175 -2.224659 0.096292 23 8 0 1.895857 2.212792 0.100002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200026 0.8810213 0.6755418 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5672646113 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000699 0.000115 -0.000865 Ang= 0.13 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) = -0.504178803041E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015623 0.000272490 -0.000174593 2 6 -0.000137584 -0.000264926 0.000096980 3 6 0.000052712 -0.000121031 0.000199266 4 6 0.000008972 -0.000102514 -0.000134217 5 1 -0.000015840 0.000016696 -0.000003222 6 1 -0.000014305 -0.000020901 -0.000002070 7 1 0.000009554 0.000013510 0.000017766 8 1 0.000009161 -0.000015840 0.000000392 9 6 -0.000005586 -0.000050494 0.000027344 10 6 0.000085132 0.000198835 -0.000127803 11 1 -0.000106355 0.000019954 -0.000006371 12 1 0.000008551 -0.000032853 0.000019611 13 1 0.000013443 -0.000004432 -0.000005059 14 1 -0.000002855 0.000003522 -0.000031721 15 6 -0.000006579 0.000003047 -0.000041825 16 8 -0.000010756 0.000031486 -0.000020851 17 6 0.000133973 -0.000044748 0.000006820 18 6 -0.000145176 -0.000022782 -0.000001923 19 6 0.000133188 0.000127391 0.000108226 20 1 0.000027062 -0.000024741 0.000034124 21 1 -0.000002696 0.000011282 0.000036247 22 8 -0.000019858 0.000032522 -0.000006426 23 8 -0.000029781 -0.000025472 0.000009305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272490 RMS 0.000082535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239340 RMS 0.000035425 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 40 41 42 43 44 45 46 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 --- -0.04336 0.00381 0.00707 0.01098 0.01259 Eigenvalues --- 0.01331 0.01779 0.02246 0.02549 0.02710 Eigenvalues --- 0.02851 0.03095 0.03234 0.03709 0.03975 Eigenvalues --- 0.04182 0.04190 0.04420 0.04727 0.05027 Eigenvalues --- 0.05470 0.05925 0.06453 0.07151 0.08127 Eigenvalues --- 0.08329 0.08699 0.09471 0.09780 0.10289 Eigenvalues --- 0.10396 0.13009 0.13833 0.14212 0.15652 Eigenvalues --- 0.16473 0.18022 0.19471 0.21477 0.28407 Eigenvalues --- 0.29930 0.31119 0.32131 0.33032 0.35515 Eigenvalues --- 0.37170 0.37490 0.37952 0.38638 0.39541 Eigenvalues --- 0.40048 0.40334 0.40877 0.42092 0.42392 Eigenvalues --- 0.43777 0.46796 0.50747 0.55815 0.63079 Eigenvalues --- 0.76692 1.34772 1.36056 Eigenvectors required to have negative eigenvalues: R11 R7 D80 D82 D66 1 -0.56266 -0.41324 0.19544 -0.18465 -0.16172 D63 D71 D78 D41 D4 1 -0.14902 0.13216 0.12958 -0.12674 -0.12592 RFO step: Lambda0=5.968170333D-08 Lambda=-1.85374768D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088292 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81581 -0.00024 0.00000 -0.00112 -0.00112 2.81469 R2 2.87596 0.00010 0.00000 0.00050 0.00050 2.87646 R3 2.12818 -0.00001 0.00000 -0.00001 -0.00001 2.12817 R4 2.12405 0.00001 0.00000 0.00002 0.00002 2.12407 R5 2.63485 0.00001 0.00000 -0.00009 -0.00009 2.63476 R6 2.08288 -0.00003 0.00000 0.00010 0.00010 2.08299 R7 4.10547 -0.00013 0.00000 -0.00013 -0.00013 4.10534 R8 2.81567 -0.00011 0.00000 -0.00030 -0.00030 2.81537 R9 2.63497 0.00017 0.00000 0.00050 0.00050 2.63547 R10 2.08306 -0.00001 0.00000 -0.00002 -0.00002 2.08304 R11 4.09730 -0.00003 0.00000 -0.00042 -0.00042 4.09688 R12 2.12809 0.00001 0.00000 0.00008 0.00008 2.12816 R13 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R14 2.63958 -0.00009 0.00000 -0.00004 -0.00004 2.63954 R15 2.07770 0.00001 0.00000 0.00003 0.00003 2.07772 R16 2.07770 0.00002 0.00000 -0.00001 -0.00001 2.07769 R17 2.66401 0.00000 0.00000 0.00006 0.00006 2.66407 R18 2.81204 -0.00002 0.00000 0.00005 0.00005 2.81209 R19 2.30647 0.00003 0.00000 0.00001 0.00001 2.30648 R20 2.66353 0.00004 0.00000 0.00009 0.00009 2.66362 R21 2.81268 -0.00004 0.00000 -0.00017 -0.00017 2.81252 R22 2.30644 0.00004 0.00000 0.00001 0.00001 2.30645 R23 2.66470 0.00007 0.00000 0.00040 0.00040 2.66510 R24 2.06477 -0.00001 0.00000 0.00000 0.00000 2.06477 R25 2.06463 -0.00002 0.00000 -0.00002 -0.00002 2.06461 A1 1.98141 0.00000 0.00000 -0.00059 -0.00059 1.98082 A2 1.87276 -0.00001 0.00000 0.00025 0.00025 1.87301 A3 1.92380 0.00001 0.00000 0.00056 0.00056 1.92436 A4 1.90511 0.00000 0.00000 0.00008 0.00008 1.90519 A5 1.92059 0.00000 0.00000 -0.00017 -0.00017 1.92042 A6 1.85521 0.00000 0.00000 -0.00009 -0.00009 1.85512 A7 2.08847 0.00004 0.00000 0.00098 0.00098 2.08945 A8 2.02263 -0.00003 0.00000 -0.00038 -0.00038 2.02225 A9 1.74127 0.00001 0.00000 -0.00019 -0.00019 1.74108 A10 2.10330 -0.00002 0.00000 -0.00066 -0.00066 2.10264 A11 1.61810 0.00002 0.00000 0.00028 0.00028 1.61837 A12 1.70253 -0.00002 0.00000 0.00005 0.00005 1.70258 A13 2.08890 0.00000 0.00000 0.00012 0.00012 2.08902 A14 2.02189 0.00000 0.00000 -0.00057 -0.00057 2.02132 A15 1.74292 -0.00003 0.00000 0.00031 0.00031 1.74323 A16 2.10194 0.00003 0.00000 0.00075 0.00075 2.10269 A17 1.61907 -0.00001 0.00000 0.00010 0.00010 1.61917 A18 1.70415 -0.00002 0.00000 -0.00114 -0.00114 1.70300 A19 1.98123 -0.00001 0.00000 0.00012 0.00012 1.98134 A20 1.92024 0.00000 0.00000 -0.00014 -0.00014 1.92010 A21 1.87281 0.00002 0.00000 0.00021 0.00021 1.87301 A22 1.92428 -0.00001 0.00000 -0.00002 -0.00002 1.92426 A23 1.85497 0.00000 0.00000 -0.00017 -0.00017 1.85479 A24 2.06149 0.00003 0.00000 0.00001 0.00001 2.06150 A25 2.10784 -0.00001 0.00000 0.00003 0.00003 2.10788 A26 2.10137 -0.00002 0.00000 -0.00001 -0.00001 2.10135 A27 2.06171 -0.00005 0.00000 -0.00063 -0.00063 2.06108 A28 2.10761 0.00004 0.00000 0.00037 0.00037 2.10798 A29 2.10125 0.00001 0.00000 0.00030 0.00030 2.10155 A30 1.90333 -0.00001 0.00000 0.00000 0.00000 1.90332 A31 2.02607 0.00002 0.00000 0.00005 0.00005 2.02612 A32 2.35379 0.00000 0.00000 -0.00004 -0.00004 2.35374 A33 1.88344 0.00003 0.00000 0.00012 0.00012 1.88356 A34 1.90341 -0.00003 0.00000 -0.00008 -0.00008 1.90332 A35 2.02659 -0.00001 0.00000 -0.00003 -0.00003 2.02656 A36 2.35319 0.00003 0.00000 0.00012 0.00012 2.35330 A37 1.73725 0.00001 0.00000 0.00004 0.00004 1.73729 A38 1.87490 -0.00001 0.00000 0.00000 0.00000 1.87490 A39 1.56712 -0.00003 0.00000 -0.00094 -0.00094 1.56618 A40 1.86702 0.00001 0.00000 0.00013 0.00013 1.86715 A41 2.10134 -0.00001 0.00000 0.00008 0.00008 2.10142 A42 2.19819 0.00002 0.00000 0.00029 0.00029 2.19849 A43 1.73815 0.00002 0.00000 0.00099 0.00099 1.73914 A44 1.87553 -0.00001 0.00000 -0.00038 -0.00038 1.87515 A45 1.56278 0.00000 0.00000 -0.00006 -0.00006 1.56272 A46 1.86742 0.00000 0.00000 -0.00015 -0.00015 1.86727 A47 2.10209 -0.00002 0.00000 -0.00022 -0.00022 2.10187 A48 2.19871 0.00002 0.00000 0.00013 0.00013 2.19884 A49 3.85403 0.00001 0.00000 0.00032 0.00032 3.85436 A50 2.10672 0.00000 0.00000 0.00020 0.00020 2.10693 D1 -0.57686 0.00000 0.00000 0.00128 0.00128 -0.57558 D2 2.95240 0.00002 0.00000 0.00159 0.00159 2.95400 D3 1.14779 0.00004 0.00000 0.00175 0.00175 1.14954 D4 1.52962 0.00000 0.00000 0.00119 0.00119 1.53081 D5 -1.22430 0.00001 0.00000 0.00150 0.00150 -1.22279 D6 -3.02891 0.00004 0.00000 0.00166 0.00166 -3.02726 D7 -2.74053 0.00000 0.00000 0.00152 0.00152 -2.73901 D8 0.78874 0.00001 0.00000 0.00183 0.00183 0.79057 D9 -1.01588 0.00004 0.00000 0.00198 0.00198 -1.01389 D10 0.00410 -0.00001 0.00000 -0.00207 -0.00207 0.00203 D11 -2.16153 0.00000 0.00000 -0.00203 -0.00203 -2.16356 D12 -2.08406 0.00000 0.00000 -0.00207 -0.00207 -2.08612 D13 2.03350 0.00001 0.00000 -0.00203 -0.00203 2.03147 D14 2.16951 0.00000 0.00000 -0.00191 -0.00191 2.16760 D15 0.00388 0.00001 0.00000 -0.00187 -0.00187 0.00201 D16 0.59901 0.00002 0.00000 0.00032 0.00032 0.59933 D17 -2.71107 0.00001 0.00000 0.00050 0.00050 -2.71056 D18 -2.94838 0.00000 0.00000 0.00008 0.00008 -2.94831 D19 0.02472 0.00000 0.00000 0.00026 0.00026 0.02499 D20 -1.19607 -0.00002 0.00000 0.00020 0.00020 -1.19586 D21 1.77704 -0.00002 0.00000 0.00039 0.00039 1.77743 D22 0.86869 -0.00001 0.00000 -0.00044 -0.00044 0.86824 D23 -1.07455 -0.00002 0.00000 -0.00057 -0.00057 -1.07512 D24 2.97757 -0.00003 0.00000 -0.00059 -0.00059 2.97697 D25 2.97565 0.00004 0.00000 0.00060 0.00060 2.97625 D26 1.03242 0.00004 0.00000 0.00047 0.00047 1.03289 D27 -1.19865 0.00002 0.00000 0.00045 0.00045 -1.19820 D28 -1.19108 0.00002 0.00000 -0.00002 -0.00002 -1.19110 D29 -3.13432 0.00002 0.00000 -0.00014 -0.00014 -3.13446 D30 0.91780 0.00000 0.00000 -0.00017 -0.00017 0.91763 D31 0.57157 -0.00002 0.00000 0.00152 0.00152 0.57308 D32 -1.53516 -0.00002 0.00000 0.00131 0.00131 -1.53384 D33 2.73500 -0.00002 0.00000 0.00141 0.00141 2.73641 D34 -2.96249 0.00004 0.00000 0.00249 0.00249 -2.96000 D35 1.21397 0.00004 0.00000 0.00229 0.00229 1.21626 D36 -0.79905 0.00004 0.00000 0.00239 0.00239 -0.79667 D37 -1.15534 0.00001 0.00000 0.00118 0.00118 -1.15416 D38 3.02112 0.00001 0.00000 0.00097 0.00097 3.02210 D39 1.00810 0.00001 0.00000 0.00107 0.00107 1.00917 D40 -0.60114 0.00004 0.00000 0.00015 0.00015 -0.60098 D41 2.70977 0.00004 0.00000 -0.00008 -0.00008 2.70969 D42 2.95111 -0.00001 0.00000 -0.00056 -0.00056 2.95055 D43 -0.02117 -0.00002 0.00000 -0.00079 -0.00079 -0.02196 D44 1.19652 0.00001 0.00000 0.00060 0.00060 1.19711 D45 -1.77576 0.00000 0.00000 0.00037 0.00037 -1.77539 D46 -0.87399 -0.00001 0.00000 -0.00010 -0.00010 -0.87409 D47 1.06826 0.00000 0.00000 0.00005 0.00005 1.06831 D48 -2.98286 0.00001 0.00000 -0.00001 -0.00001 -2.98286 D49 -2.98188 0.00000 0.00000 -0.00030 -0.00030 -2.98218 D50 -1.03964 0.00001 0.00000 -0.00014 -0.00014 -1.03978 D51 1.19243 0.00002 0.00000 -0.00020 -0.00020 1.19223 D52 1.18584 -0.00003 0.00000 -0.00093 -0.00093 1.18492 D53 3.12809 -0.00001 0.00000 -0.00077 -0.00077 3.12732 D54 -0.92303 -0.00001 0.00000 -0.00083 -0.00083 -0.92386 D55 0.00277 -0.00002 0.00000 -0.00075 -0.00075 0.00203 D56 2.97569 -0.00001 0.00000 -0.00051 -0.00051 2.97518 D57 -2.97098 -0.00002 0.00000 -0.00094 -0.00094 -2.97192 D58 0.00193 -0.00001 0.00000 -0.00070 -0.00070 0.00124 D59 -0.01548 0.00000 0.00000 -0.00014 -0.00014 -0.01562 D60 3.12411 0.00001 0.00000 -0.00012 -0.00012 3.12399 D61 -1.94199 0.00002 0.00000 0.00089 0.00089 -1.94110 D62 0.00762 0.00002 0.00000 0.00083 0.00083 0.00844 D63 2.68043 0.00001 0.00000 0.00041 0.00041 2.68084 D64 1.20213 0.00001 0.00000 0.00086 0.00086 1.20300 D65 -3.13144 0.00001 0.00000 0.00079 0.00079 -3.13064 D66 -0.45863 0.00001 0.00000 0.00038 0.00038 -0.45825 D67 0.01730 -0.00002 0.00000 -0.00057 -0.00057 0.01674 D68 -3.12234 0.00000 0.00000 -0.00036 -0.00036 -3.12270 D69 1.93590 0.00003 0.00000 0.00114 0.00114 1.93704 D70 -0.01255 0.00004 0.00000 0.00109 0.00109 -0.01146 D71 -2.68210 0.00000 0.00000 0.00007 0.00007 -2.68203 D72 -1.20816 0.00000 0.00000 0.00088 0.00088 -1.20729 D73 3.12657 0.00001 0.00000 0.00083 0.00083 3.12740 D74 0.45702 -0.00003 0.00000 -0.00019 -0.00019 0.45683 D75 0.00435 -0.00002 0.00000 -0.00033 -0.00033 0.00402 D76 -1.84892 -0.00004 0.00000 -0.00122 -0.00122 -1.85014 D77 1.79485 -0.00002 0.00000 -0.00065 -0.00065 1.79420 D78 1.85618 -0.00001 0.00000 -0.00023 -0.00023 1.85595 D79 0.00292 -0.00003 0.00000 -0.00113 -0.00113 0.00178 D80 -2.63650 -0.00001 0.00000 -0.00056 -0.00056 -2.63706 D81 -1.79116 0.00002 0.00000 0.00079 0.00079 -1.79037 D82 2.63876 -0.00001 0.00000 -0.00011 -0.00011 2.63865 D83 -0.00065 0.00002 0.00000 0.00046 0.00046 -0.00019 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003315 0.001800 NO RMS Displacement 0.000883 0.001200 YES Predicted change in Energy=-8.971010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434805 0.713639 1.353562 2 6 0 1.773126 1.446855 0.101983 3 6 0 1.897733 -1.248346 -0.157418 4 6 0 1.503280 -0.799947 1.207477 5 1 0 2.167567 1.042287 2.143074 6 1 0 0.417428 1.019370 1.720805 7 1 0 2.267383 -1.206776 1.927828 8 1 0 0.519730 -1.259441 1.498883 9 6 0 2.714684 0.914571 -0.777842 10 6 0 2.779987 -0.474340 -0.910770 11 1 0 1.787811 -2.326480 -0.358910 12 1 0 1.560301 2.528376 0.105744 13 1 0 3.275176 1.566065 -1.463605 14 1 0 3.393354 -0.929498 -1.701621 15 6 0 -1.021343 1.123110 -0.219638 16 8 0 -1.602691 -0.092771 0.194014 17 6 0 -0.911510 -1.142928 -0.443330 18 6 0 0.174448 -0.569839 -1.284377 19 6 0 0.105384 0.832074 -1.147109 20 1 0 0.540071 -1.111612 -2.159957 21 1 0 0.408193 1.566242 -1.897412 22 8 0 -1.523353 2.139418 0.232920 23 8 0 -1.309973 -2.271475 -0.204003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489469 0.000000 3 C 2.519275 2.710520 0.000000 4 C 1.522160 2.518542 1.489830 0.000000 5 H 1.126178 2.117855 3.257617 2.170355 0.000000 6 H 1.124008 2.154355 3.295687 2.180021 1.800506 7 H 2.170474 3.258797 2.118164 1.126174 2.261543 8 H 2.179799 3.293383 2.154610 1.124020 2.903153 9 C 2.494264 1.394256 2.393856 2.889389 2.974458 10 C 2.889293 2.393831 1.394632 2.494589 3.464272 11 H 3.507064 3.801407 1.102296 2.205636 4.213398 12 H 2.205917 1.102269 3.800887 3.506394 2.593828 13 H 3.471315 2.172885 3.394759 3.984007 3.809104 14 H 3.983711 3.394875 2.173272 3.471601 4.491343 15 C 2.945384 2.831485 3.761472 3.479730 3.969645 16 O 3.349810 3.711477 3.702947 3.342792 4.393407 17 C 3.490108 3.769829 2.825721 2.945167 4.576610 18 C 3.192889 2.923153 2.167976 2.833387 4.280058 19 C 2.834563 2.172453 2.918930 3.187740 3.888713 20 H 4.059176 3.630778 2.423243 3.516322 5.079773 21 H 3.514214 2.423815 3.628804 4.054431 4.437956 22 O 3.469781 3.370988 4.830437 4.330142 4.298287 23 O 4.344044 4.839949 3.367245 3.474487 5.346314 6 7 8 9 10 6 H 0.000000 7 H 2.901881 0.000000 8 H 2.291875 1.800294 0.000000 9 C 3.395822 3.467109 3.837659 0.000000 10 C 3.839016 2.976049 3.395817 1.396785 0.000000 11 H 4.171076 2.590926 2.489577 3.396912 2.172415 12 H 2.488308 4.215604 4.167875 2.172025 3.396652 13 H 4.313475 4.495121 4.934805 1.099485 2.171196 14 H 4.936316 3.810196 4.313907 2.171301 1.099469 15 C 2.417880 4.566803 3.317343 3.783249 4.180863 16 O 2.765651 4.384585 2.751085 4.538608 4.535858 17 C 3.335429 3.966337 2.415412 4.182641 3.780563 18 C 3.408188 3.886429 2.888132 2.985440 2.633920 19 C 2.890914 4.276259 3.398145 2.636591 2.985980 20 H 4.429045 4.438767 3.661881 3.277896 2.642689 21 H 3.659324 5.077271 4.419474 2.645376 3.280678 22 O 2.689784 5.332860 4.162822 4.525798 5.163186 23 O 4.185506 4.298344 2.696636 5.165080 4.522940 11 12 13 14 15 11 H 0.000000 12 H 4.882345 0.000000 13 H 4.310976 2.515889 0.000000 14 H 2.516386 4.310864 2.509672 0.000000 15 C 4.450889 2.957284 4.494857 5.089108 0.000000 16 O 4.097644 4.108858 5.412303 5.408697 1.409765 17 C 2.948603 4.459798 5.089985 4.490067 2.279699 18 C 2.558363 3.667692 3.769446 3.265701 2.330163 19 C 3.664463 2.562004 3.269021 3.771123 1.488092 20 H 2.505301 4.407243 3.890458 2.895593 3.346167 21 H 4.407224 2.503137 2.899618 3.895926 2.248303 22 O 5.590913 3.110688 5.121798 6.110212 1.220534 23 O 3.102143 5.601159 6.110394 5.115178 3.406869 16 17 18 19 20 16 O 0.000000 17 C 1.409528 0.000000 18 C 2.360394 1.488320 0.000000 19 C 2.360396 2.330238 1.410309 0.000000 20 H 3.342252 2.248305 1.092629 2.234442 0.000000 21 H 3.342161 3.345979 2.234567 1.092543 2.693924 22 O 2.233937 3.406678 3.539038 2.503280 4.533517 23 O 2.234022 1.220520 2.503254 3.539026 2.931502 21 22 23 21 H 0.000000 22 O 2.932186 0.000000 23 O 4.532969 4.437613 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 -0.970928 -0.765730 1.436390 2 6 0 -1.378032 -1.352491 0.129295 3 6 0 -1.362900 1.357970 0.139084 4 6 0 -0.960940 0.756388 1.441437 5 1 0 -1.701416 -1.133119 2.210787 6 1 0 0.036874 -1.158388 1.742246 7 1 0 -1.684603 1.128343 2.220045 8 1 0 0.052655 1.133426 1.747851 9 6 0 -2.310082 -0.687639 -0.666446 10 6 0 -2.303354 0.709118 -0.660626 11 1 0 -1.199681 2.443707 0.041154 12 1 0 -1.223949 -2.438536 0.020844 13 1 0 -2.921107 -1.238021 -1.396237 14 1 0 -2.909840 1.271600 -1.384933 15 6 0 1.421419 -1.142552 -0.239906 16 8 0 2.077304 -0.005349 0.273924 17 6 0 1.428949 1.137132 -0.237096 18 6 0 0.293924 0.707133 -1.098440 19 6 0 0.290351 -0.703169 -1.101327 20 1 0 -0.062582 1.351366 -1.905723 21 1 0 -0.069443 -1.342544 -1.910894 22 8 0 1.878371 -2.223293 0.096097 23 8 0 1.893406 2.214293 0.100062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200812 0.8808205 0.6754026 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5561514878 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000198 0.000006 -0.000440 Ang= 0.06 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) = -0.504186560779E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000076 -0.000169198 0.000072451 2 6 -0.000205083 0.000168332 -0.000174494 3 6 0.000107009 -0.000075237 -0.000010673 4 6 -0.000020750 0.000041510 0.000058997 5 1 -0.000008657 -0.000002474 0.000011430 6 1 -0.000008207 -0.000003040 -0.000011613 7 1 0.000006417 0.000032457 -0.000011477 8 1 -0.000002766 -0.000008753 -0.000012844 9 6 0.000104307 -0.000161710 -0.000054910 10 6 -0.000075820 0.000093666 0.000070946 11 1 -0.000006672 0.000005849 -0.000047388 12 1 -0.000003005 -0.000011809 0.000001715 13 1 -0.000005426 -0.000003404 -0.000005015 14 1 -0.000024585 -0.000000534 -0.000004397 15 6 0.000034070 -0.000049398 -0.000020029 16 8 0.000006068 0.000035189 -0.000014603 17 6 0.000049551 0.000041995 -0.000006743 18 6 -0.000005496 0.000128430 0.000056760 19 6 0.000118330 -0.000058551 0.000087017 20 1 -0.000023831 0.000010124 -0.000003481 21 1 -0.000003748 -0.000003830 0.000013765 22 8 -0.000015464 0.000007405 -0.000009097 23 8 -0.000016166 -0.000017019 0.000013684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205083 RMS 0.000063561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165733 RMS 0.000027553 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 40 41 42 43 44 45 46 47 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 --- -0.04521 -0.00108 0.00709 0.01093 0.01159 Eigenvalues --- 0.01324 0.01756 0.02269 0.02548 0.02688 Eigenvalues --- 0.02826 0.03064 0.03220 0.03737 0.03963 Eigenvalues --- 0.04186 0.04192 0.04439 0.04754 0.05030 Eigenvalues --- 0.05474 0.05989 0.06456 0.07154 0.07976 Eigenvalues --- 0.08432 0.08710 0.09469 0.09849 0.10322 Eigenvalues --- 0.10419 0.13049 0.13806 0.14223 0.15820 Eigenvalues --- 0.16470 0.18032 0.19476 0.21479 0.28452 Eigenvalues --- 0.29955 0.31307 0.32215 0.33177 0.35530 Eigenvalues --- 0.37178 0.37490 0.37954 0.38646 0.39551 Eigenvalues --- 0.40048 0.40332 0.40881 0.42098 0.42416 Eigenvalues --- 0.43793 0.46830 0.50791 0.55819 0.63118 Eigenvalues --- 0.76709 1.34773 1.36051 Eigenvectors required to have negative eigenvalues: R11 R7 D82 D80 D66 1 -0.56788 -0.42625 -0.19186 0.18795 -0.14856 D63 D71 D76 A43 D78 1 -0.13987 0.13577 -0.13338 0.13254 0.12987 RFO step: Lambda0=7.847010241D-08 Lambda=-1.08080581D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06452764 RMS(Int)= 0.00269444 Iteration 2 RMS(Cart)= 0.00312932 RMS(Int)= 0.00065436 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00065435 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81469 0.00013 0.00000 0.03227 0.03229 2.84698 R2 2.87646 -0.00006 0.00000 -0.00943 -0.00942 2.86705 R3 2.12817 0.00000 0.00000 -0.00188 -0.00188 2.12629 R4 2.12407 0.00000 0.00000 0.00035 0.00035 2.12441 R5 2.63476 0.00009 0.00000 0.00960 0.00970 2.64446 R6 2.08299 -0.00001 0.00000 -0.00164 -0.00164 2.08134 R7 4.10534 -0.00017 0.00000 0.00700 0.00715 4.11249 R8 2.81537 0.00002 0.00000 0.00770 0.00766 2.82303 R9 2.63547 -0.00006 0.00000 -0.00662 -0.00660 2.62887 R10 2.08304 0.00000 0.00000 -0.00079 -0.00079 2.08225 R11 4.09688 -0.00001 0.00000 -0.01684 -0.01706 4.07982 R12 2.12816 -0.00001 0.00000 -0.00063 -0.00063 2.12753 R13 2.12409 0.00000 0.00000 -0.00211 -0.00211 2.12198 R14 2.63954 -0.00009 0.00000 -0.00377 -0.00365 2.63589 R15 2.07772 0.00000 0.00000 -0.00037 -0.00037 2.07736 R16 2.07769 -0.00001 0.00000 -0.00016 -0.00016 2.07754 R17 2.66407 -0.00005 0.00000 -0.00131 -0.00130 2.66277 R18 2.81209 -0.00004 0.00000 0.00252 0.00259 2.81468 R19 2.30648 0.00001 0.00000 -0.00041 -0.00041 2.30607 R20 2.66362 -0.00001 0.00000 -0.00175 -0.00182 2.66180 R21 2.81252 -0.00003 0.00000 0.00252 0.00246 2.81498 R22 2.30645 0.00002 0.00000 0.00046 0.00046 2.30691 R23 2.66510 -0.00010 0.00000 -0.01514 -0.01522 2.64988 R24 2.06477 -0.00001 0.00000 0.00154 0.00154 2.06631 R25 2.06461 -0.00001 0.00000 0.00087 0.00087 2.06548 A1 1.98082 0.00001 0.00000 0.01123 0.00712 1.98794 A2 1.87301 0.00002 0.00000 0.00836 0.00934 1.88235 A3 1.92436 -0.00001 0.00000 -0.01189 -0.01061 1.91375 A4 1.90519 -0.00001 0.00000 0.00392 0.00486 1.91005 A5 1.92042 0.00000 0.00000 -0.00523 -0.00380 1.91661 A6 1.85512 0.00000 0.00000 -0.00703 -0.00751 1.84761 A7 2.08945 -0.00005 0.00000 -0.00027 -0.00167 2.08778 A8 2.02225 0.00002 0.00000 0.00689 0.00862 2.03087 A9 1.74108 -0.00001 0.00000 -0.06220 -0.06235 1.67873 A10 2.10264 0.00002 0.00000 -0.00454 -0.00493 2.09772 A11 1.61837 0.00001 0.00000 0.01440 0.01465 1.63303 A12 1.70258 -0.00001 0.00000 0.04138 0.04127 1.74384 A13 2.08902 0.00002 0.00000 -0.01570 -0.01660 2.07242 A14 2.02132 0.00001 0.00000 0.01177 0.01272 2.03404 A15 1.74323 -0.00003 0.00000 0.01785 0.01691 1.76013 A16 2.10269 -0.00001 0.00000 0.00309 0.00316 2.10585 A17 1.61917 -0.00002 0.00000 -0.00532 -0.00459 1.61458 A18 1.70300 0.00002 0.00000 -0.01056 -0.01067 1.69234 A19 1.98134 -0.00001 0.00000 0.00001 -0.00320 1.97815 A20 1.92010 0.00000 0.00000 0.01294 0.01409 1.93420 A21 1.87301 0.00001 0.00000 -0.01166 -0.01020 1.86282 A22 1.92426 -0.00001 0.00000 0.00035 0.00113 1.92539 A23 1.85479 0.00001 0.00000 0.01405 0.01344 1.86823 A24 2.06150 -0.00002 0.00000 0.00884 0.00809 2.06959 A25 2.10788 0.00001 0.00000 -0.00754 -0.00714 2.10073 A26 2.10135 0.00001 0.00000 -0.00113 -0.00076 2.10060 A27 2.06108 0.00005 0.00000 0.00733 0.00645 2.06753 A28 2.10798 -0.00003 0.00000 -0.00268 -0.00230 2.10568 A29 2.10155 -0.00002 0.00000 -0.00328 -0.00281 2.09874 A30 1.90332 0.00001 0.00000 0.00055 0.00038 1.90370 A31 2.02612 -0.00001 0.00000 0.00004 0.00003 2.02615 A32 2.35374 0.00000 0.00000 -0.00064 -0.00066 2.35309 A33 1.88356 -0.00002 0.00000 -0.00306 -0.00343 1.88013 A34 1.90332 -0.00001 0.00000 0.00016 -0.00015 1.90317 A35 2.02656 -0.00001 0.00000 -0.00164 -0.00148 2.02507 A36 2.35330 0.00002 0.00000 0.00147 0.00162 2.35492 A37 1.73729 -0.00001 0.00000 -0.01306 -0.01301 1.72428 A38 1.87490 0.00002 0.00000 0.01984 0.01965 1.89455 A39 1.56618 0.00000 0.00000 0.01019 0.01034 1.57652 A40 1.86715 0.00001 0.00000 0.00195 0.00137 1.86852 A41 2.10142 0.00001 0.00000 -0.00501 -0.00501 2.09642 A42 2.19849 -0.00002 0.00000 -0.00674 -0.00637 2.19212 A43 1.73914 -0.00001 0.00000 0.06122 0.06153 1.80068 A44 1.87515 0.00002 0.00000 -0.00625 -0.00670 1.86845 A45 1.56272 0.00000 0.00000 -0.02793 -0.02764 1.53509 A46 1.86727 0.00001 0.00000 0.00050 -0.00048 1.86680 A47 2.10187 -0.00001 0.00000 -0.01832 -0.01788 2.08399 A48 2.19884 0.00000 0.00000 0.00695 0.00724 2.20608 A49 3.85436 0.00000 0.00000 -0.01164 -0.01339 3.84097 A50 2.10693 0.00000 0.00000 -0.02767 -0.02793 2.07900 D1 -0.57558 0.00001 0.00000 0.13045 0.13046 -0.44512 D2 2.95400 0.00000 0.00000 0.12582 0.12601 3.08001 D3 1.14954 0.00001 0.00000 0.10980 0.11011 1.25964 D4 1.53081 0.00001 0.00000 0.14811 0.14771 1.67853 D5 -1.22279 0.00000 0.00000 0.14348 0.14326 -1.07953 D6 -3.02726 0.00001 0.00000 0.12746 0.12736 -2.89990 D7 -2.73901 0.00001 0.00000 0.13824 0.13843 -2.60058 D8 0.79057 0.00000 0.00000 0.13361 0.13399 0.92455 D9 -1.01389 0.00001 0.00000 0.11759 0.11808 -0.89582 D10 0.00203 0.00001 0.00000 -0.15566 -0.15597 -0.15394 D11 -2.16356 0.00002 0.00000 -0.16611 -0.16606 -2.32962 D12 -2.08612 -0.00001 0.00000 -0.17626 -0.17606 -2.26218 D13 2.03147 0.00000 0.00000 -0.18671 -0.18615 1.84533 D14 2.16760 0.00000 0.00000 -0.16708 -0.16765 1.99995 D15 0.00201 0.00001 0.00000 -0.17754 -0.17773 -0.17572 D16 0.59933 0.00000 0.00000 -0.02684 -0.02720 0.57213 D17 -2.71056 -0.00002 0.00000 -0.02580 -0.02592 -2.73648 D18 -2.94831 0.00001 0.00000 -0.01938 -0.01952 -2.96782 D19 0.02499 -0.00001 0.00000 -0.01835 -0.01824 0.00675 D20 -1.19586 0.00001 0.00000 0.03710 0.03693 -1.15894 D21 1.77743 -0.00001 0.00000 0.03813 0.03820 1.81563 D22 0.86824 0.00003 0.00000 0.00592 0.00678 0.87503 D23 -1.07512 0.00002 0.00000 -0.01744 -0.01602 -1.09113 D24 2.97697 0.00002 0.00000 -0.01250 -0.01195 2.96502 D25 2.97625 -0.00001 0.00000 -0.00089 -0.00120 2.97505 D26 1.03289 -0.00003 0.00000 -0.02424 -0.02400 1.00889 D27 -1.19820 -0.00002 0.00000 -0.01930 -0.01993 -1.21814 D28 -1.19110 0.00001 0.00000 0.00278 0.00340 -1.18769 D29 -3.13446 0.00000 0.00000 -0.02058 -0.01940 3.12933 D30 0.91763 0.00000 0.00000 -0.01564 -0.01533 0.90230 D31 0.57308 -0.00001 0.00000 0.10558 0.10524 0.67832 D32 -1.53384 0.00000 0.00000 0.13325 0.13316 -1.40068 D33 2.73641 -0.00002 0.00000 0.12289 0.12234 2.85875 D34 -2.96000 0.00002 0.00000 0.10430 0.10427 -2.85573 D35 1.21626 0.00002 0.00000 0.13197 0.13219 1.34845 D36 -0.79667 0.00001 0.00000 0.12161 0.12137 -0.67530 D37 -1.15416 0.00003 0.00000 0.10525 0.10512 -1.04904 D38 3.02210 0.00004 0.00000 0.13293 0.13305 -3.12804 D39 1.00917 0.00003 0.00000 0.12257 0.12222 1.13139 D40 -0.60098 0.00001 0.00000 -0.00313 -0.00240 -0.60338 D41 2.70969 0.00002 0.00000 -0.01195 -0.01131 2.69838 D42 2.95055 -0.00002 0.00000 -0.00347 -0.00328 2.94726 D43 -0.02196 -0.00001 0.00000 -0.01229 -0.01220 -0.03416 D44 1.19711 -0.00004 0.00000 0.01165 0.01152 1.20863 D45 -1.77539 -0.00002 0.00000 0.00282 0.00261 -1.77279 D46 -0.87409 0.00001 0.00000 -0.01745 -0.01812 -0.89221 D47 1.06831 0.00002 0.00000 -0.01458 -0.01608 1.05223 D48 -2.98286 0.00001 0.00000 -0.01307 -0.01372 -2.99658 D49 -2.98218 0.00001 0.00000 -0.00294 -0.00266 -2.98483 D50 -1.03978 0.00002 0.00000 -0.00007 -0.00061 -1.04039 D51 1.19223 0.00000 0.00000 0.00144 0.00175 1.19398 D52 1.18492 0.00002 0.00000 -0.00365 -0.00365 1.18126 D53 3.12732 0.00003 0.00000 -0.00078 -0.00161 3.12571 D54 -0.92386 0.00001 0.00000 0.00073 0.00075 -0.92310 D55 0.00203 -0.00002 0.00000 -0.03971 -0.03943 -0.03741 D56 2.97518 -0.00004 0.00000 -0.03087 -0.03051 2.94467 D57 -2.97192 -0.00001 0.00000 -0.04010 -0.04007 -3.01199 D58 0.00124 -0.00002 0.00000 -0.03125 -0.03115 -0.02991 D59 -0.01562 0.00000 0.00000 -0.02164 -0.02151 -0.03713 D60 3.12399 -0.00001 0.00000 -0.04012 -0.03998 3.08402 D61 -1.94110 -0.00001 0.00000 0.03851 0.03833 -1.90277 D62 0.00844 0.00001 0.00000 0.05612 0.05616 0.06461 D63 2.68084 0.00000 0.00000 0.03855 0.03887 2.71971 D64 1.20300 0.00000 0.00000 0.06192 0.06172 1.26472 D65 -3.13064 0.00001 0.00000 0.07953 0.07955 -3.05110 D66 -0.45825 0.00001 0.00000 0.06196 0.06226 -0.39599 D67 0.01674 0.00000 0.00000 -0.01940 -0.01936 -0.00262 D68 -3.12270 0.00001 0.00000 -0.01618 -0.01618 -3.13888 D69 1.93704 0.00003 0.00000 0.07170 0.07146 2.00849 D70 -0.01146 0.00000 0.00000 0.05469 0.05483 0.04336 D71 -2.68203 0.00002 0.00000 0.07471 0.07472 -2.60731 D72 -1.20729 0.00001 0.00000 0.06762 0.06741 -1.13988 D73 3.12740 -0.00001 0.00000 0.05061 0.05078 -3.10500 D74 0.45683 0.00000 0.00000 0.07063 0.07067 0.52750 D75 0.00402 0.00000 0.00000 0.00678 0.00694 0.01097 D76 -1.85014 0.00000 0.00000 -0.05976 -0.05951 -1.90965 D77 1.79420 0.00000 0.00000 -0.03202 -0.03169 1.76251 D78 1.85595 -0.00001 0.00000 0.00100 0.00092 1.85687 D79 0.00178 -0.00001 0.00000 -0.06555 -0.06554 -0.06375 D80 -2.63706 0.00000 0.00000 -0.03780 -0.03772 -2.67478 D81 -1.79037 -0.00001 0.00000 -0.01965 -0.01972 -1.81009 D82 2.63865 -0.00001 0.00000 -0.08619 -0.08617 2.55248 D83 -0.00019 0.00000 0.00000 -0.05845 -0.05835 -0.05855 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.292663 0.001800 NO RMS Displacement 0.064399 0.001200 NO Predicted change in Energy=-3.385755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391522 0.686121 1.337410 2 6 0 1.804903 1.448203 0.105312 3 6 0 1.889290 -1.263952 -0.172171 4 6 0 1.552196 -0.817384 1.212977 5 1 0 2.012696 1.059100 2.198264 6 1 0 0.326357 0.935381 1.596447 7 1 0 2.405957 -1.137333 1.873459 8 1 0 0.634121 -1.348754 1.581351 9 6 0 2.743471 0.890800 -0.770291 10 6 0 2.768673 -0.494935 -0.927528 11 1 0 1.746646 -2.334024 -0.392931 12 1 0 1.648618 2.538198 0.129091 13 1 0 3.335077 1.536186 -1.435063 14 1 0 3.358806 -0.949952 -1.735829 15 6 0 -1.061899 1.146702 -0.244319 16 8 0 -1.627097 -0.067955 0.192326 17 6 0 -0.901423 -1.117509 -0.404238 18 6 0 0.171458 -0.540661 -1.261647 19 6 0 0.107198 0.852859 -1.119176 20 1 0 0.505791 -1.074351 -2.155526 21 1 0 0.427213 1.595462 -1.854561 22 8 0 -1.618141 2.164474 0.135042 23 8 0 -1.269844 -2.248121 -0.128101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506558 0.000000 3 C 2.515828 2.727618 0.000000 4 C 1.517177 2.534495 1.493884 0.000000 5 H 1.125184 2.138930 3.321259 2.168881 0.000000 6 H 1.124191 2.161611 3.226117 2.172997 1.794778 7 H 2.154393 3.189452 2.113665 1.125839 2.254877 8 H 2.184920 3.372296 2.158120 1.122905 2.842325 9 C 2.512382 1.399389 2.393810 2.875827 3.061809 10 C 2.901962 2.402373 1.391138 2.483052 3.571708 11 H 3.498781 3.815348 1.101879 2.217419 4.277659 12 H 2.226280 1.101399 3.821652 3.527611 2.569388 13 H 3.490934 2.173000 3.394990 3.966115 3.895813 14 H 3.998967 3.399347 2.168662 3.460761 4.617941 15 C 2.955212 2.903738 3.811296 3.579782 3.927724 16 O 3.315405 3.752989 3.732057 3.422175 4.306058 17 C 3.397649 3.763870 2.804172 2.953931 4.472441 18 C 3.122283 2.914155 2.158948 2.847240 4.233246 19 C 2.777068 2.176237 2.924646 3.211957 3.831300 20 H 4.010534 3.627996 2.425637 3.536638 5.077190 21 H 3.456222 2.400170 3.625514 4.061674 4.384840 22 O 3.562203 3.497307 4.914321 4.483799 4.319920 23 O 4.223786 4.813664 3.309179 3.436482 5.208143 6 7 8 9 10 6 H 0.000000 7 H 2.949172 0.000000 8 H 2.304825 1.808156 0.000000 9 C 3.383175 3.349128 3.872361 0.000000 10 C 3.792250 2.896509 3.402909 1.394854 0.000000 11 H 4.082139 2.646372 2.471085 3.396403 2.170848 12 H 2.543723 4.138346 4.271610 2.172904 3.401597 13 H 4.313167 4.353996 4.971598 1.099291 2.168837 14 H 4.884084 3.737645 4.311221 2.167779 1.099385 15 C 2.315239 4.661312 3.526593 3.850061 4.223154 16 O 2.606573 4.498367 2.946684 4.576866 4.556224 17 C 3.118420 4.015851 2.520701 4.177625 3.759127 18 C 3.220465 3.895882 2.991607 2.984252 2.619017 19 C 2.725701 4.266266 3.523860 2.659529 2.989436 20 H 4.260108 4.455033 3.749135 3.284494 2.639003 21 H 3.515015 5.028094 4.529537 2.652779 3.272855 22 O 2.725334 5.487931 4.416703 4.633091 5.238859 23 O 3.956843 4.330313 2.712226 5.135361 4.474636 11 12 13 14 15 11 H 0.000000 12 H 4.901089 0.000000 13 H 4.311343 2.508934 0.000000 14 H 2.513581 4.309276 2.504376 0.000000 15 C 4.474982 3.069625 4.571975 5.114996 0.000000 16 O 4.106062 4.186448 5.463042 5.418019 1.409077 17 C 2.914157 4.489025 5.104177 4.466627 2.275517 18 C 2.540087 3.687211 3.788383 3.248315 2.324504 19 C 3.656699 2.602790 3.314501 3.768731 1.489465 20 H 2.496646 4.424482 3.916481 2.886402 3.323167 21 H 4.395239 2.513057 2.938564 3.884258 2.238687 22 O 5.642432 3.288072 5.233960 6.161964 1.220319 23 O 3.029311 5.611811 6.102001 5.068967 3.403171 16 17 18 19 20 16 O 0.000000 17 C 1.408565 0.000000 18 C 2.360570 1.489624 0.000000 19 C 2.361295 2.326113 1.402257 0.000000 20 H 3.327830 2.247025 1.093445 2.224193 0.000000 21 H 3.343186 3.350958 2.231586 1.093005 2.687872 22 O 2.233181 3.402340 3.531453 2.504035 4.499752 23 O 2.232359 1.220766 2.505534 3.534764 2.939569 21 22 23 21 H 0.000000 22 O 2.909599 0.000000 23 O 4.542444 4.434135 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 -0.887379 -0.724330 1.454913 2 6 0 -1.327608 -1.425654 0.196319 3 6 0 -1.443027 1.296249 0.062825 4 6 0 -1.064406 0.781909 1.413303 5 1 0 -1.481577 -1.147660 2.311511 6 1 0 0.186577 -0.975943 1.671977 7 1 0 -1.902566 1.058585 2.112196 8 1 0 -0.141259 1.302689 1.784116 9 6 0 -2.294512 -0.833098 -0.623598 10 6 0 -2.335998 0.558599 -0.707718 11 1 0 -1.315734 2.377707 -0.105647 12 1 0 -1.161297 -2.513789 0.159101 13 1 0 -2.898424 -1.449087 -1.304985 14 1 0 -2.951887 1.048931 -1.475118 15 6 0 1.525866 -1.077589 -0.213839 16 8 0 2.092226 0.118434 0.270170 17 6 0 1.341479 1.190136 -0.251260 18 6 0 0.250639 0.647728 -1.108487 19 6 0 0.330831 -0.750585 -1.040559 20 1 0 -0.112571 1.223635 -1.964076 21 1 0 -0.002686 -1.457261 -1.804780 22 8 0 2.101048 -2.108002 0.096957 23 8 0 1.707490 2.308570 0.073413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2278029 0.8709864 0.6686514 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0772217015 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999355 0.017669 0.000151 -0.031278 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) = -0.488016749686E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 0.001425425 0.009753149 -0.007033313 2 6 0.000874586 -0.012666057 0.006382258 3 6 -0.003696947 0.000095101 0.003307953 4 6 0.002580977 -0.001862069 -0.003789523 5 1 0.000897170 -0.000136397 -0.000814784 6 1 0.000682415 0.000550943 0.001136307 7 1 -0.000309813 -0.001875764 0.000851566 8 1 -0.000427068 0.000968720 -0.000369509 9 6 -0.004686108 0.004994483 0.004374317 10 6 0.002949313 0.001144642 -0.002324070 11 1 0.000284735 -0.000222096 0.001003495 12 1 -0.001437090 -0.001113958 0.000264419 13 1 -0.000006270 0.000105749 -0.000272439 14 1 0.000394035 -0.000058592 -0.000397415 15 6 0.000658318 0.001723943 0.001015018 16 8 -0.000017439 -0.000211869 0.000177789 17 6 -0.001710077 -0.001810251 -0.000486787 18 6 0.000479477 -0.008972924 -0.000206728 19 6 -0.000765994 0.010282896 -0.002696332 20 1 0.001012427 -0.000661064 0.000691762 21 1 -0.000181042 -0.000369792 -0.001003007 22 8 0.000549242 0.000124710 0.000467112 23 8 0.000449731 0.000216495 -0.000278089 ------------------------------------------------------------------- Cartesian Forces: Max 0.012666057 RMS 0.003190742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010386147 RMS 0.001412911 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 --- -0.04526 0.00307 0.00712 0.01093 0.01167 Eigenvalues --- 0.01324 0.01758 0.02277 0.02555 0.02694 Eigenvalues --- 0.02825 0.03062 0.03230 0.03747 0.03965 Eigenvalues --- 0.04182 0.04190 0.04445 0.04754 0.05037 Eigenvalues --- 0.05501 0.05999 0.06449 0.07217 0.07962 Eigenvalues --- 0.08448 0.08705 0.09465 0.09833 0.10333 Eigenvalues --- 0.10434 0.13030 0.13794 0.14135 0.15846 Eigenvalues --- 0.16442 0.18011 0.19479 0.21481 0.28476 Eigenvalues --- 0.29939 0.31450 0.32294 0.33311 0.35601 Eigenvalues --- 0.37171 0.37494 0.37955 0.38660 0.39556 Eigenvalues --- 0.40045 0.40341 0.40886 0.42104 0.42430 Eigenvalues --- 0.43807 0.46880 0.50801 0.55891 0.63189 Eigenvalues --- 0.76728 1.34773 1.36053 Eigenvectors required to have negative eigenvalues: R11 R7 D82 D80 D66 1 0.56711 0.42576 0.19167 -0.18935 0.14639 D63 D71 D76 A43 D78 1 0.13713 -0.13625 0.13274 -0.13224 -0.12960 RFO step: Lambda0=7.474040540D-08 Lambda=-2.46306669D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03646017 RMS(Int)= 0.00087844 Iteration 2 RMS(Cart)= 0.00102053 RMS(Int)= 0.00021174 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00021173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84698 -0.01039 0.00000 -0.03529 -0.03526 2.81172 R2 2.86705 0.00301 0.00000 0.00960 0.00960 2.87665 R3 2.12629 -0.00017 0.00000 0.00143 0.00143 2.12772 R4 2.12441 -0.00026 0.00000 0.00000 0.00000 2.12441 R5 2.64446 -0.00535 0.00000 -0.01154 -0.01145 2.63301 R6 2.08134 -0.00089 0.00000 0.00212 0.00212 2.08346 R7 4.11249 0.00016 0.00000 0.00105 0.00118 4.11367 R8 2.82303 -0.00295 0.00000 -0.00724 -0.00727 2.81576 R9 2.62887 0.00274 0.00000 0.00720 0.00717 2.63604 R10 2.08225 -0.00002 0.00000 0.00036 0.00036 2.08261 R11 4.07982 -0.00053 0.00000 0.00205 0.00188 4.08170 R12 2.12753 0.00080 0.00000 0.00106 0.00106 2.12858 R13 2.12198 -0.00023 0.00000 0.00183 0.00183 2.12382 R14 2.63589 0.00100 0.00000 0.00213 0.00220 2.63809 R15 2.07736 0.00022 0.00000 0.00063 0.00063 2.07799 R16 2.07754 0.00053 0.00000 0.00004 0.00004 2.07758 R17 2.66277 0.00169 0.00000 0.00187 0.00186 2.66463 R18 2.81468 -0.00008 0.00000 -0.00259 -0.00252 2.81216 R19 2.30607 0.00000 0.00000 0.00027 0.00027 2.30634 R20 2.66180 0.00140 0.00000 0.00172 0.00164 2.66344 R21 2.81498 0.00053 0.00000 -0.00225 -0.00229 2.81269 R22 2.30691 -0.00040 0.00000 -0.00037 -0.00037 2.30654 R23 2.64988 0.00743 0.00000 0.01990 0.01988 2.66976 R24 2.06631 0.00007 0.00000 -0.00138 -0.00138 2.06493 R25 2.06548 0.00037 0.00000 -0.00121 -0.00121 2.06427 A1 1.98794 0.00005 0.00000 -0.00879 -0.00991 1.97803 A2 1.88235 -0.00071 0.00000 -0.00386 -0.00366 1.87869 A3 1.91375 0.00044 0.00000 0.01107 0.01147 1.92521 A4 1.91005 0.00022 0.00000 -0.00239 -0.00224 1.90781 A5 1.91661 0.00002 0.00000 0.00161 0.00209 1.91871 A6 1.84761 -0.00004 0.00000 0.00306 0.00292 1.85053 A7 2.08778 0.00161 0.00000 0.01251 0.01202 2.09980 A8 2.03087 -0.00125 0.00000 -0.01215 -0.01145 2.01942 A9 1.67873 0.00249 0.00000 0.04423 0.04431 1.72304 A10 2.09772 -0.00058 0.00000 -0.00077 -0.00103 2.09668 A11 1.63303 -0.00047 0.00000 -0.01143 -0.01170 1.62133 A12 1.74384 -0.00131 0.00000 -0.03023 -0.03028 1.71356 A13 2.07242 -0.00147 0.00000 0.00812 0.00789 2.08031 A14 2.03404 0.00025 0.00000 -0.00914 -0.00889 2.02515 A15 1.76013 0.00124 0.00000 -0.00336 -0.00367 1.75646 A16 2.10585 0.00109 0.00000 0.00046 0.00050 2.10635 A17 1.61458 -0.00013 0.00000 0.00329 0.00343 1.61802 A18 1.69234 -0.00072 0.00000 0.00176 0.00175 1.69409 A19 1.97815 0.00015 0.00000 0.00521 0.00431 1.98245 A20 1.93420 -0.00055 0.00000 -0.01436 -0.01397 1.92022 A21 1.86282 -0.00010 0.00000 0.00661 0.00703 1.86984 A22 1.92539 0.00033 0.00000 -0.00072 -0.00054 1.92485 A23 1.86823 -0.00041 0.00000 -0.01077 -0.01092 1.85731 A24 2.06959 0.00168 0.00000 -0.00577 -0.00592 2.06367 A25 2.10073 -0.00075 0.00000 0.00553 0.00562 2.10636 A26 2.10060 -0.00085 0.00000 -0.00013 -0.00007 2.10053 A27 2.06753 -0.00238 0.00000 -0.00827 -0.00855 2.05898 A28 2.10568 0.00129 0.00000 0.00272 0.00281 2.10849 A29 2.09874 0.00110 0.00000 0.00429 0.00443 2.10317 A30 1.90370 -0.00045 0.00000 -0.00052 -0.00052 1.90318 A31 2.02615 0.00045 0.00000 0.00001 -0.00004 2.02611 A32 2.35309 0.00000 0.00000 0.00081 0.00076 2.35385 A33 1.88013 0.00176 0.00000 0.00457 0.00442 1.88455 A34 1.90317 -0.00041 0.00000 0.00038 0.00024 1.90341 A35 2.02507 0.00068 0.00000 0.00120 0.00126 2.02633 A36 2.35492 -0.00026 0.00000 -0.00154 -0.00148 2.35345 A37 1.72428 0.00110 0.00000 0.01024 0.01019 1.73447 A38 1.89455 -0.00104 0.00000 -0.01040 -0.01046 1.88409 A39 1.57652 -0.00013 0.00000 -0.00927 -0.00920 1.56732 A40 1.86852 -0.00061 0.00000 -0.00182 -0.00193 1.86659 A41 2.09642 -0.00003 0.00000 0.00464 0.00463 2.10105 A42 2.19212 0.00072 0.00000 0.00327 0.00332 2.19544 A43 1.80068 -0.00051 0.00000 -0.03806 -0.03801 1.76266 A44 1.86845 -0.00131 0.00000 -0.00347 -0.00358 1.86487 A45 1.53509 0.00106 0.00000 0.02271 0.02279 1.55787 A46 1.86680 -0.00021 0.00000 0.00029 -0.00021 1.86659 A47 2.08399 0.00018 0.00000 0.01224 0.01250 2.09649 A48 2.20608 0.00040 0.00000 -0.00460 -0.00450 2.20158 A49 3.84097 0.00005 0.00000 0.01182 0.01133 3.85230 A50 2.07900 0.00073 0.00000 0.02509 0.02497 2.10397 D1 -0.44512 -0.00092 0.00000 -0.07285 -0.07288 -0.51800 D2 3.08001 -0.00015 0.00000 -0.07137 -0.07118 3.00882 D3 1.25964 0.00030 0.00000 -0.05782 -0.05741 1.20224 D4 1.67853 -0.00111 0.00000 -0.08439 -0.08465 1.59387 D5 -1.07953 -0.00035 0.00000 -0.08292 -0.08296 -1.16249 D6 -2.89990 0.00010 0.00000 -0.06936 -0.06918 -2.96908 D7 -2.60058 -0.00132 0.00000 -0.07711 -0.07721 -2.67779 D8 0.92455 -0.00056 0.00000 -0.07563 -0.07551 0.84904 D9 -0.89582 -0.00010 0.00000 -0.06208 -0.06173 -0.95755 D10 -0.15394 -0.00011 0.00000 0.08168 0.08149 -0.07246 D11 -2.32962 -0.00023 0.00000 0.08999 0.08990 -2.23972 D12 -2.26218 0.00061 0.00000 0.09431 0.09435 -2.16783 D13 1.84533 0.00048 0.00000 0.10261 0.10276 1.94809 D14 1.99995 0.00052 0.00000 0.09107 0.09092 2.09088 D15 -0.17572 0.00040 0.00000 0.09938 0.09934 -0.07639 D16 0.57213 0.00078 0.00000 0.01713 0.01714 0.58927 D17 -2.73648 0.00129 0.00000 0.01457 0.01465 -2.72183 D18 -2.96782 -0.00014 0.00000 0.01324 0.01326 -2.95457 D19 0.00675 0.00037 0.00000 0.01068 0.01076 0.01751 D20 -1.15894 -0.00209 0.00000 -0.02946 -0.02952 -1.18846 D21 1.81563 -0.00158 0.00000 -0.03202 -0.03201 1.78362 D22 0.87503 -0.00090 0.00000 -0.00856 -0.00818 0.86685 D23 -1.09113 0.00005 0.00000 0.00881 0.00914 -1.08199 D24 2.96502 -0.00050 0.00000 0.00619 0.00632 2.97134 D25 2.97505 0.00099 0.00000 0.00828 0.00826 2.98331 D26 1.00889 0.00195 0.00000 0.02565 0.02559 1.03448 D27 -1.21814 0.00139 0.00000 0.02304 0.02276 -1.19538 D28 -1.18769 0.00004 0.00000 -0.00074 -0.00031 -1.18800 D29 3.12933 0.00100 0.00000 0.01663 0.01702 -3.13684 D30 0.90230 0.00044 0.00000 0.01401 0.01420 0.91649 D31 0.67832 -0.00014 0.00000 -0.05155 -0.05175 0.62657 D32 -1.40068 -0.00086 0.00000 -0.07664 -0.07672 -1.47740 D33 2.85875 -0.00049 0.00000 -0.06721 -0.06742 2.79133 D34 -2.85573 -0.00023 0.00000 -0.05300 -0.05304 -2.90877 D35 1.34845 -0.00096 0.00000 -0.07809 -0.07801 1.27044 D36 -0.67530 -0.00058 0.00000 -0.06865 -0.06871 -0.74401 D37 -1.04904 -0.00029 0.00000 -0.05573 -0.05583 -1.10487 D38 -3.12804 -0.00102 0.00000 -0.08081 -0.08080 3.07434 D39 1.13139 -0.00065 0.00000 -0.07138 -0.07151 1.05989 D40 -0.60338 0.00008 0.00000 -0.00337 -0.00315 -0.60654 D41 2.69838 -0.00011 0.00000 0.00512 0.00537 2.70375 D42 2.94726 0.00041 0.00000 0.00024 0.00025 2.94751 D43 -0.03416 0.00022 0.00000 0.00873 0.00877 -0.02539 D44 1.20863 0.00117 0.00000 -0.00389 -0.00397 1.20467 D45 -1.77279 0.00098 0.00000 0.00460 0.00455 -1.76823 D46 -0.89221 -0.00051 0.00000 0.01236 0.01217 -0.88004 D47 1.05223 -0.00102 0.00000 0.01157 0.01116 1.06339 D48 -2.99658 -0.00056 0.00000 0.00834 0.00820 -2.98838 D49 -2.98483 0.00084 0.00000 0.00372 0.00379 -2.98104 D50 -1.04039 0.00033 0.00000 0.00294 0.00277 -1.03762 D51 1.19398 0.00079 0.00000 -0.00030 -0.00019 1.19380 D52 1.18126 -0.00015 0.00000 0.00247 0.00247 1.18373 D53 3.12571 -0.00066 0.00000 0.00169 0.00145 3.12716 D54 -0.92310 -0.00021 0.00000 -0.00155 -0.00151 -0.92461 D55 -0.03741 0.00057 0.00000 0.02586 0.02605 -0.01135 D56 2.94467 0.00078 0.00000 0.01726 0.01741 2.96208 D57 -3.01199 0.00005 0.00000 0.02786 0.02797 -2.98402 D58 -0.02991 0.00026 0.00000 0.01926 0.01933 -0.01058 D59 -0.03713 0.00059 0.00000 0.01425 0.01432 -0.02281 D60 3.08402 0.00060 0.00000 0.02639 0.02644 3.11046 D61 -1.90277 0.00073 0.00000 -0.01499 -0.01515 -1.91792 D62 0.06461 -0.00103 0.00000 -0.03506 -0.03501 0.02960 D63 2.71971 -0.00028 0.00000 -0.02301 -0.02287 2.69684 D64 1.26472 0.00070 0.00000 -0.03034 -0.03050 1.23422 D65 -3.05110 -0.00106 0.00000 -0.05041 -0.05035 -3.10145 D66 -0.39599 -0.00031 0.00000 -0.03836 -0.03822 -0.43421 D67 -0.00262 -0.00007 0.00000 0.01039 0.01046 0.00784 D68 -3.13888 -0.00075 0.00000 0.00486 0.00492 -3.13396 D69 2.00849 -0.00148 0.00000 -0.04046 -0.04051 1.96798 D70 0.04336 -0.00061 0.00000 -0.03268 -0.03260 0.01076 D71 -2.60731 -0.00098 0.00000 -0.04426 -0.04422 -2.65154 D72 -1.13988 -0.00062 0.00000 -0.03342 -0.03348 -1.17335 D73 -3.10500 0.00025 0.00000 -0.02564 -0.02557 -3.13057 D74 0.52750 -0.00012 0.00000 -0.03722 -0.03719 0.49032 D75 0.01097 -0.00088 0.00000 -0.01117 -0.01103 -0.00006 D76 -1.90965 0.00036 0.00000 0.03336 0.03349 -1.87616 D77 1.76251 -0.00036 0.00000 0.01396 0.01414 1.77665 D78 1.85687 -0.00032 0.00000 -0.00466 -0.00465 1.85222 D79 -0.06375 0.00092 0.00000 0.03987 0.03987 -0.02388 D80 -2.67478 0.00020 0.00000 0.02047 0.02052 -2.65426 D81 -1.81009 -0.00024 0.00000 0.00810 0.00813 -1.80196 D82 2.55248 0.00101 0.00000 0.05262 0.05265 2.60513 D83 -0.05855 0.00029 0.00000 0.03323 0.03329 -0.02525 Item Value Threshold Converged? Maximum Force 0.010386 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.168905 0.001800 NO RMS Displacement 0.036506 0.001200 NO Predicted change in Energy=-1.455372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416806 0.703448 1.349328 2 6 0 1.786061 1.439111 0.109856 3 6 0 1.892645 -1.254386 -0.164972 4 6 0 1.530259 -0.808142 1.209710 5 1 0 2.102076 1.053918 2.171104 6 1 0 0.376685 0.981483 1.672822 7 1 0 2.334819 -1.183025 1.903192 8 1 0 0.573716 -1.297821 1.538852 9 6 0 2.723236 0.905003 -0.772072 10 6 0 2.775032 -0.482134 -0.920525 11 1 0 1.764781 -2.328838 -0.374158 12 1 0 1.594439 2.524770 0.123105 13 1 0 3.291642 1.557989 -1.450084 14 1 0 3.375842 -0.935550 -1.721858 15 6 0 -1.038453 1.137739 -0.236579 16 8 0 -1.613908 -0.077602 0.187769 17 6 0 -0.908148 -1.131221 -0.427288 18 6 0 0.174332 -0.561313 -1.275112 19 6 0 0.106553 0.843392 -1.140381 20 1 0 0.529603 -1.102430 -2.155452 21 1 0 0.419305 1.577952 -1.885948 22 8 0 -1.562827 2.155945 0.185105 23 8 0 -1.292905 -2.259732 -0.166115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487898 0.000000 3 C 2.520444 2.709579 0.000000 4 C 1.522257 2.515007 1.490036 0.000000 5 H 1.125940 2.120609 3.290802 2.172216 0.000000 6 H 1.124191 2.153747 3.267221 2.178983 1.797362 7 H 2.169860 3.223785 2.116108 1.126398 2.264920 8 H 2.179862 3.317018 2.155104 1.123875 2.875118 9 C 2.499545 1.393330 2.391948 2.878458 3.011694 10 C 2.898726 2.393937 1.394934 2.488703 3.517172 11 H 3.505174 3.798969 1.102069 2.208201 4.246783 12 H 2.202814 1.102519 3.801833 3.506156 2.572042 13 H 3.475911 2.171249 3.393841 3.971845 3.844757 14 H 3.994536 3.394348 2.173804 3.466482 4.553637 15 C 2.954997 2.861594 3.784009 3.532207 3.958142 16 O 3.338336 3.723745 3.715529 3.385829 4.361478 17 C 3.453662 3.762165 2.815744 2.954651 4.537391 18 C 3.167183 2.918476 2.159944 2.841443 4.266330 19 C 2.816913 2.176860 2.922708 3.205843 3.871998 20 H 4.041263 3.629013 2.417227 3.523100 5.083463 21 H 3.496681 2.422918 3.626930 4.063343 4.423347 22 O 3.513314 3.425575 4.867566 4.404862 4.311632 23 O 4.291798 4.820542 3.340426 3.459806 5.288550 6 7 8 9 10 6 H 0.000000 7 H 2.927876 0.000000 8 H 2.291724 1.802055 0.000000 9 C 3.389640 3.415812 3.848798 0.000000 10 C 3.823571 2.942519 3.399952 1.396020 0.000000 11 H 4.132210 2.612308 2.478152 3.396278 2.174728 12 H 2.503254 4.179069 4.202192 2.167757 3.394766 13 H 4.310670 4.435440 4.947374 1.099625 2.170120 14 H 4.918721 3.779677 4.314554 2.171549 1.099405 15 C 2.381773 4.619906 3.418070 3.806734 4.199338 16 O 2.699908 4.444893 2.846060 4.549465 4.544751 17 C 3.244190 3.993827 2.467667 4.177563 3.772321 18 C 3.333389 3.893051 2.936043 2.983294 2.625955 19 C 2.829514 4.281925 3.461406 2.643195 2.987664 20 H 4.361394 4.442735 3.699730 3.279566 2.636620 21 H 3.608661 5.064560 4.474726 2.646069 3.274972 22 O 2.711893 5.412226 4.280882 4.566332 5.196047 23 O 4.083465 4.312969 2.704895 5.148992 4.503010 11 12 13 14 15 11 H 0.000000 12 H 4.881987 0.000000 13 H 4.312348 2.508005 0.000000 14 H 2.520529 4.307099 2.509718 0.000000 15 C 4.460292 2.997557 4.516517 5.098096 0.000000 16 O 4.098702 4.131587 5.424218 5.411133 1.410062 17 C 2.929446 4.464542 5.090795 4.479595 2.280685 18 C 2.542713 3.673638 3.773549 3.254121 2.331561 19 C 3.660582 2.576283 3.278926 3.767095 1.488132 20 H 2.490532 4.413873 3.899260 2.883910 3.340543 21 H 4.399866 2.512707 2.905287 3.884035 2.244830 22 O 5.612399 3.179340 5.157254 6.130604 1.220463 23 O 3.065534 5.595699 6.102592 5.096174 3.407714 16 17 18 19 20 16 O 0.000000 17 C 1.409434 0.000000 18 C 2.360467 1.488410 0.000000 19 C 2.360551 2.331784 1.412778 0.000000 20 H 3.337004 2.248223 1.092713 2.235075 0.000000 21 H 3.342921 3.351035 2.238210 1.092365 2.696153 22 O 2.234133 3.407211 3.540261 2.503305 4.524762 23 O 2.233823 1.220568 2.503455 3.540770 2.935701 21 22 23 21 H 0.000000 22 O 2.924412 0.000000 23 O 4.540628 4.437839 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 -0.934531 -0.751430 1.447590 2 6 0 -1.350444 -1.381046 0.165232 3 6 0 -1.401585 1.327288 0.100952 4 6 0 -1.016486 0.768487 1.427469 5 1 0 -1.607648 -1.149891 2.257455 6 1 0 0.106421 -1.075538 1.721779 7 1 0 -1.795223 1.105485 2.168261 8 1 0 -0.041254 1.210947 1.768417 9 6 0 -2.296093 -0.760659 -0.648546 10 6 0 -2.319505 0.634588 -0.688626 11 1 0 -1.254103 2.411766 -0.028321 12 1 0 -1.183606 -2.468276 0.090095 13 1 0 -2.895587 -1.347099 -1.359792 14 1 0 -2.928888 1.161212 -1.436965 15 6 0 1.471072 -1.113426 -0.229921 16 8 0 2.084436 0.053033 0.271509 17 6 0 1.388479 1.165729 -0.242354 18 6 0 0.273009 0.686082 -1.103185 19 6 0 0.311661 -0.725952 -1.078546 20 1 0 -0.090858 1.301057 -1.929883 21 1 0 -0.035832 -1.393870 -1.869998 22 8 0 1.981891 -2.172038 0.098614 23 8 0 1.805311 2.262285 0.094697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217583 0.8768000 0.6727253 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3135771287 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 -0.009640 0.000569 0.016115 Ang= -2.15 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) = -0.502204944951E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247155 -0.001105101 0.000782419 2 6 -0.001734001 0.001781881 -0.000200459 3 6 -0.000896349 0.000301724 -0.000067075 4 6 -0.000416875 -0.000422878 0.000582102 5 1 0.000375177 -0.000258434 -0.000133902 6 1 0.000098792 0.000223186 0.000217592 7 1 -0.000185727 -0.000122481 0.000065017 8 1 -0.000197936 0.000155736 -0.000391146 9 6 0.000934880 -0.000325886 -0.000726342 10 6 0.000402948 0.000028914 -0.000503111 11 1 0.000435732 -0.000167937 0.000266050 12 1 -0.000484109 -0.000016334 -0.000219583 13 1 0.000031086 0.000033567 0.000027053 14 1 0.000107401 0.000042050 0.000029888 15 6 0.000671154 -0.000517677 0.000038520 16 8 0.000068884 -0.000008456 0.000078347 17 6 -0.000294338 0.000482672 0.000014204 18 6 0.000217574 0.001746481 0.000880617 19 6 0.000388610 -0.001460495 -0.000460245 20 1 0.000054698 -0.000048795 -0.000017257 21 1 -0.000004733 -0.000272957 -0.000361240 22 8 0.000215013 -0.000092934 0.000205865 23 8 -0.000035036 0.000024155 -0.000107314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781881 RMS 0.000545910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001588362 RMS 0.000277100 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 41 42 43 44 45 46 47 48 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 --- -0.04561 0.00174 0.00716 0.01089 0.01146 Eigenvalues --- 0.01312 0.01742 0.02264 0.02551 0.02690 Eigenvalues --- 0.02808 0.03055 0.03233 0.03749 0.03969 Eigenvalues --- 0.04184 0.04191 0.04449 0.04757 0.05032 Eigenvalues --- 0.05494 0.06034 0.06467 0.07227 0.07982 Eigenvalues --- 0.08510 0.08728 0.09463 0.09841 0.10332 Eigenvalues --- 0.10421 0.13033 0.13796 0.14196 0.15899 Eigenvalues --- 0.16452 0.18022 0.19485 0.21502 0.28476 Eigenvalues --- 0.29971 0.31448 0.32333 0.33459 0.35616 Eigenvalues --- 0.37191 0.37496 0.37960 0.38666 0.39567 Eigenvalues --- 0.40047 0.40343 0.40884 0.42106 0.42465 Eigenvalues --- 0.43823 0.46907 0.50820 0.55858 0.63189 Eigenvalues --- 0.76718 1.34773 1.36054 Eigenvectors required to have negative eigenvalues: R11 R7 D82 D80 D66 1 -0.56920 -0.42645 -0.18959 0.18790 -0.14629 D63 D71 D76 A43 D78 1 -0.13781 0.13356 -0.13169 0.12839 0.12800 RFO step: Lambda0=3.163369140D-06 Lambda=-7.29961232D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04550842 RMS(Int)= 0.00124748 Iteration 2 RMS(Cart)= 0.00148294 RMS(Int)= 0.00038365 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00038365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81172 0.00119 0.00000 0.01533 0.01530 2.82702 R2 2.87665 -0.00012 0.00000 -0.00023 -0.00035 2.87630 R3 2.12772 0.00005 0.00000 0.00044 0.00044 2.12816 R4 2.12441 0.00003 0.00000 -0.00068 -0.00068 2.12373 R5 2.63301 0.00118 0.00000 0.00826 0.00824 2.64125 R6 2.08346 0.00007 0.00000 -0.00211 -0.00211 2.08135 R7 4.11367 -0.00077 0.00000 -0.00329 -0.00324 4.11043 R8 2.81576 0.00017 0.00000 -0.00104 -0.00111 2.81465 R9 2.63604 0.00070 0.00000 -0.00062 -0.00062 2.63543 R10 2.08261 0.00006 0.00000 0.00067 0.00067 2.08327 R11 4.08170 -0.00022 0.00000 0.03349 0.03352 4.11522 R12 2.12858 -0.00005 0.00000 -0.00094 -0.00094 2.12764 R13 2.12382 -0.00001 0.00000 -0.00075 -0.00075 2.12307 R14 2.63809 0.00006 0.00000 0.00473 0.00471 2.64281 R15 2.07799 0.00002 0.00000 -0.00048 -0.00048 2.07751 R16 2.07758 0.00002 0.00000 0.00025 0.00025 2.07783 R17 2.66463 -0.00034 0.00000 -0.00096 -0.00090 2.66374 R18 2.81216 -0.00043 0.00000 0.00008 -0.00001 2.81216 R19 2.30634 -0.00010 0.00000 0.00018 0.00018 2.30652 R20 2.66344 -0.00045 0.00000 -0.00096 -0.00083 2.66262 R21 2.81269 0.00005 0.00000 0.00095 0.00097 2.81366 R22 2.30654 -0.00003 0.00000 -0.00017 -0.00017 2.30637 R23 2.66976 -0.00159 0.00000 -0.02256 -0.02254 2.64722 R24 2.06493 0.00006 0.00000 0.00066 0.00066 2.06559 R25 2.06427 0.00006 0.00000 0.00108 0.00108 2.06535 A1 1.97803 0.00010 0.00000 0.01198 0.00961 1.98763 A2 1.87869 0.00010 0.00000 -0.01033 -0.00958 1.86912 A3 1.92521 -0.00017 0.00000 -0.00590 -0.00531 1.91990 A4 1.90781 -0.00003 0.00000 -0.00591 -0.00509 1.90271 A5 1.91871 -0.00006 0.00000 0.00116 0.00184 1.92055 A6 1.85053 0.00006 0.00000 0.00854 0.00822 1.85875 A7 2.09980 -0.00022 0.00000 -0.02519 -0.02552 2.07428 A8 2.01942 0.00023 0.00000 0.01016 0.01069 2.03011 A9 1.72304 -0.00014 0.00000 0.02765 0.02699 1.75004 A10 2.09668 0.00003 0.00000 0.01405 0.01396 2.11064 A11 1.62133 -0.00003 0.00000 -0.00995 -0.00936 1.61197 A12 1.71356 0.00007 0.00000 -0.01524 -0.01518 1.69838 A13 2.08031 0.00038 0.00000 0.01591 0.01530 2.09561 A14 2.02515 -0.00029 0.00000 -0.01092 -0.01036 2.01479 A15 1.75646 -0.00023 0.00000 -0.01930 -0.01969 1.73677 A16 2.10635 -0.00013 0.00000 -0.00278 -0.00274 2.10362 A17 1.61802 -0.00003 0.00000 0.00012 0.00055 1.61857 A18 1.69409 0.00034 0.00000 0.01373 0.01375 1.70783 A19 1.98245 -0.00009 0.00000 -0.00299 -0.00491 1.97754 A20 1.92022 -0.00002 0.00000 0.00359 0.00397 1.92420 A21 1.86984 0.00013 0.00000 0.00522 0.00607 1.87592 A22 1.92485 0.00001 0.00000 0.00046 0.00109 1.92594 A23 1.85731 -0.00005 0.00000 -0.00075 -0.00122 1.85610 A24 2.06367 -0.00013 0.00000 -0.00037 -0.00085 2.06282 A25 2.10636 0.00004 0.00000 0.00036 0.00058 2.10694 A26 2.10053 0.00008 0.00000 0.00034 0.00061 2.10114 A27 2.05898 -0.00010 0.00000 0.00437 0.00393 2.06291 A28 2.10849 0.00013 0.00000 0.00133 0.00156 2.11005 A29 2.10317 -0.00005 0.00000 -0.00575 -0.00551 2.09766 A30 1.90318 0.00030 0.00000 0.00057 0.00027 1.90345 A31 2.02611 -0.00017 0.00000 -0.00025 -0.00015 2.02597 A32 2.35385 -0.00013 0.00000 -0.00019 -0.00009 2.35376 A33 1.88455 -0.00049 0.00000 -0.00450 -0.00459 1.87996 A34 1.90341 0.00008 0.00000 -0.00053 -0.00064 1.90277 A35 2.02633 -0.00001 0.00000 0.00172 0.00177 2.02810 A36 2.35345 -0.00008 0.00000 -0.00119 -0.00114 2.35231 A37 1.73447 -0.00029 0.00000 0.00095 0.00116 1.73563 A38 1.88409 0.00027 0.00000 -0.01475 -0.01490 1.86919 A39 1.56732 0.00007 0.00000 -0.00160 -0.00155 1.56577 A40 1.86659 0.00008 0.00000 0.00320 0.00276 1.86935 A41 2.10105 0.00004 0.00000 -0.00154 -0.00151 2.09954 A42 2.19544 -0.00015 0.00000 0.00617 0.00644 2.20188 A43 1.76266 -0.00068 0.00000 -0.05033 -0.05004 1.71262 A44 1.86487 0.00032 0.00000 0.02254 0.02226 1.88713 A45 1.55787 0.00010 0.00000 0.00665 0.00678 1.56465 A46 1.86659 0.00004 0.00000 0.00254 0.00237 1.86896 A47 2.09649 0.00017 0.00000 0.00942 0.00934 2.10582 A48 2.20158 -0.00011 0.00000 -0.00318 -0.00308 2.19850 A49 3.85230 0.00004 0.00000 0.00223 0.00116 3.85346 A50 2.10397 0.00008 0.00000 -0.00512 -0.00496 2.09901 D1 -0.51800 -0.00022 0.00000 -0.08975 -0.08975 -0.60775 D2 3.00882 -0.00033 0.00000 -0.09061 -0.09081 2.91801 D3 1.20224 -0.00040 0.00000 -0.09067 -0.09109 1.11115 D4 1.59387 -0.00013 0.00000 -0.09681 -0.09681 1.49706 D5 -1.16249 -0.00024 0.00000 -0.09767 -0.09788 -1.26037 D6 -2.96908 -0.00031 0.00000 -0.09773 -0.09815 -3.06723 D7 -2.67779 -0.00009 0.00000 -0.09553 -0.09513 -2.77292 D8 0.84904 -0.00020 0.00000 -0.09639 -0.09620 0.75284 D9 -0.95755 -0.00027 0.00000 -0.09645 -0.09647 -1.05402 D10 -0.07246 0.00030 0.00000 0.11882 0.11886 0.04641 D11 -2.23972 0.00037 0.00000 0.11764 0.11798 -2.12174 D12 -2.16783 0.00013 0.00000 0.12825 0.12836 -2.03947 D13 1.94809 0.00020 0.00000 0.12707 0.12748 2.07556 D14 2.09088 0.00011 0.00000 0.12069 0.12035 2.21123 D15 -0.07639 0.00018 0.00000 0.11951 0.11946 0.04308 D16 0.58927 0.00000 0.00000 0.01522 0.01469 0.60396 D17 -2.72183 -0.00008 0.00000 0.01743 0.01705 -2.70478 D18 -2.95457 0.00015 0.00000 0.01473 0.01453 -2.94004 D19 0.01751 0.00007 0.00000 0.01694 0.01689 0.03440 D20 -1.18846 0.00022 0.00000 -0.00672 -0.00676 -1.19522 D21 1.78362 0.00014 0.00000 -0.00451 -0.00440 1.77922 D22 0.86685 0.00022 0.00000 0.01204 0.01210 0.87895 D23 -1.08199 0.00034 0.00000 0.02212 0.02297 -1.05902 D24 2.97134 0.00035 0.00000 0.01811 0.01844 2.98978 D25 2.98331 -0.00004 0.00000 -0.01161 -0.01203 2.97128 D26 1.03448 0.00009 0.00000 -0.00153 -0.00116 1.03332 D27 -1.19538 0.00009 0.00000 -0.00554 -0.00569 -1.20107 D28 -1.18800 -0.00001 0.00000 -0.00145 -0.00164 -1.18964 D29 -3.13684 0.00012 0.00000 0.00863 0.00923 -3.12760 D30 0.91649 0.00012 0.00000 0.00462 0.00470 0.92119 D31 0.62657 0.00000 0.00000 -0.08461 -0.08434 0.54223 D32 -1.47740 -0.00008 0.00000 -0.07949 -0.07938 -1.55678 D33 2.79133 -0.00009 0.00000 -0.08173 -0.08190 2.70944 D34 -2.90877 -0.00012 0.00000 -0.07964 -0.07935 -2.98812 D35 1.27044 -0.00020 0.00000 -0.07452 -0.07439 1.19605 D36 -0.74401 -0.00021 0.00000 -0.07676 -0.07691 -0.82092 D37 -1.10487 0.00006 0.00000 -0.07771 -0.07723 -1.18210 D38 3.07434 -0.00002 0.00000 -0.07259 -0.07227 3.00207 D39 1.05989 -0.00003 0.00000 -0.07483 -0.07479 0.98510 D40 -0.60654 -0.00016 0.00000 0.00848 0.00895 -0.59759 D41 2.70375 -0.00007 0.00000 0.00935 0.00959 2.71334 D42 2.94751 0.00000 0.00000 0.00486 0.00515 2.95266 D43 -0.02539 0.00009 0.00000 0.00573 0.00579 -0.01960 D44 1.20467 -0.00037 0.00000 -0.01089 -0.01088 1.19379 D45 -1.76823 -0.00028 0.00000 -0.01002 -0.01023 -1.77847 D46 -0.88004 0.00026 0.00000 0.01446 0.01412 -0.86591 D47 1.06339 0.00031 0.00000 0.01387 0.01312 1.07650 D48 -2.98838 0.00024 0.00000 0.01623 0.01585 -2.97254 D49 -2.98104 -0.00009 0.00000 0.00121 0.00143 -2.97961 D50 -1.03762 -0.00004 0.00000 0.00062 0.00042 -1.03720 D51 1.19380 -0.00011 0.00000 0.00299 0.00315 1.19695 D52 1.18373 0.00000 0.00000 0.00221 0.00225 1.18598 D53 3.12716 0.00005 0.00000 0.00163 0.00124 3.12840 D54 -0.92461 -0.00002 0.00000 0.00399 0.00397 -0.92064 D55 -0.01135 -0.00002 0.00000 0.01801 0.01788 0.00653 D56 2.96208 -0.00009 0.00000 0.01785 0.01795 2.98003 D57 -2.98402 0.00007 0.00000 0.01580 0.01553 -2.96849 D58 -0.01058 0.00000 0.00000 0.01564 0.01560 0.00502 D59 -0.02281 0.00004 0.00000 0.01923 0.01916 -0.00365 D60 3.11046 0.00000 0.00000 0.03157 0.03154 -3.14118 D61 -1.91792 -0.00032 0.00000 -0.04582 -0.04579 -1.96371 D62 0.02960 -0.00023 0.00000 -0.04064 -0.04067 -0.01108 D63 2.69684 -0.00007 0.00000 -0.02577 -0.02565 2.67119 D64 1.23422 -0.00027 0.00000 -0.06147 -0.06148 1.17274 D65 -3.10145 -0.00018 0.00000 -0.05628 -0.05637 3.12537 D66 -0.43421 -0.00003 0.00000 -0.04142 -0.04134 -0.47555 D67 0.00784 0.00017 0.00000 0.00864 0.00849 0.01633 D68 -3.13396 0.00004 0.00000 0.01279 0.01263 -3.12132 D69 1.96798 -0.00012 0.00000 -0.04891 -0.04909 1.91889 D70 0.01076 -0.00032 0.00000 -0.03421 -0.03416 -0.02340 D71 -2.65154 -0.00020 0.00000 -0.05056 -0.05055 -2.70209 D72 -1.17335 0.00005 0.00000 -0.05416 -0.05433 -1.22769 D73 -3.13057 -0.00015 0.00000 -0.03945 -0.03941 3.11321 D74 0.49032 -0.00004 0.00000 -0.05581 -0.05580 0.43452 D75 -0.00006 -0.00010 0.00000 0.00175 0.00168 0.00162 D76 -1.87616 0.00051 0.00000 0.04792 0.04790 -1.82826 D77 1.77665 0.00025 0.00000 0.02731 0.02735 1.80400 D78 1.85222 -0.00029 0.00000 -0.00188 -0.00196 1.85025 D79 -0.02388 0.00033 0.00000 0.04430 0.04426 0.02038 D80 -2.65426 0.00006 0.00000 0.02369 0.02371 -2.63055 D81 -1.80196 -0.00034 0.00000 0.01282 0.01276 -1.78920 D82 2.60513 0.00028 0.00000 0.05900 0.05898 2.66411 D83 -0.02525 0.00001 0.00000 0.03839 0.03843 0.01318 Item Value Threshold Converged? Maximum Force 0.001588 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.194694 0.001800 NO RMS Displacement 0.045502 0.001200 NO Predicted change in Energy=-4.639930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442787 0.715596 1.356831 2 6 0 1.761296 1.458130 0.097786 3 6 0 1.900402 -1.244514 -0.152311 4 6 0 1.486465 -0.798469 1.207160 5 1 0 2.201267 1.030200 2.127542 6 1 0 0.438862 1.035097 1.748048 7 1 0 2.231791 -1.214722 1.941239 8 1 0 0.491926 -1.244896 1.478824 9 6 0 2.708531 0.922819 -0.779557 10 6 0 2.781812 -0.468198 -0.904231 11 1 0 1.799397 -2.324819 -0.347432 12 1 0 1.532187 2.535438 0.094995 13 1 0 3.266951 1.573038 -1.468036 14 1 0 3.403353 -0.920867 -1.690211 15 6 0 -1.004126 1.114613 -0.210900 16 8 0 -1.595204 -0.098015 0.197876 17 6 0 -0.914605 -1.147001 -0.451498 18 6 0 0.171265 -0.573193 -1.293239 19 6 0 0.104558 0.819583 -1.158689 20 1 0 0.540830 -1.119983 -2.164578 21 1 0 0.402861 1.552308 -1.912772 22 8 0 -1.481572 2.131757 0.265786 23 8 0 -1.319443 -2.275347 -0.222334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495995 0.000000 3 C 2.515741 2.717753 0.000000 4 C 1.522071 2.529522 1.489451 0.000000 5 H 1.126172 2.120521 3.234590 2.168426 0.000000 6 H 1.123831 2.156652 3.308185 2.179907 1.802806 7 H 2.165684 3.280827 2.119825 1.125899 2.252846 8 H 2.182326 3.290123 2.155089 1.123479 2.918689 9 C 2.491828 1.397692 2.396631 2.898849 2.952977 10 C 2.882144 2.399214 1.394608 2.498994 3.431308 11 H 3.503684 3.809248 1.102421 2.201006 4.188454 12 H 2.216315 1.101405 3.805888 3.514817 2.616230 13 H 3.470253 2.175316 3.396643 3.993851 3.789265 14 H 3.975713 3.398957 2.174568 3.476234 4.452742 15 C 2.933322 2.803721 3.742352 3.445842 3.968625 16 O 3.351795 3.701040 3.695450 3.317526 4.405641 17 C 3.506653 3.774767 2.832541 2.939007 4.593508 18 C 3.209457 2.930772 2.177683 2.834166 4.288767 19 C 2.851230 2.175144 2.915193 3.181982 3.903827 20 H 4.072247 3.640672 2.431700 3.516564 5.079629 21 H 3.531549 2.428283 3.628232 4.053928 4.453201 22 O 3.427502 3.316352 4.797057 4.275705 4.271167 23 O 4.366854 4.851008 3.381556 3.478181 5.370657 6 7 8 9 10 6 H 0.000000 7 H 2.883332 0.000000 8 H 2.296446 1.800519 0.000000 9 C 3.398939 3.492721 3.835702 0.000000 10 C 3.844982 2.992744 3.394964 1.398515 0.000000 11 H 4.187018 2.580173 2.492172 3.400060 2.173063 12 H 2.485752 4.238133 4.157890 2.179258 3.403211 13 H 4.316324 4.523972 4.932088 1.099373 2.172529 14 H 4.943240 3.827054 4.315574 2.170541 1.099540 15 C 2.434341 4.530857 3.265061 3.760848 4.161649 16 O 2.797213 4.351119 2.704122 4.529858 4.528790 17 C 3.381039 3.953427 2.390409 4.185558 3.785398 18 C 3.450743 3.888338 2.870251 2.989923 2.641459 19 C 2.933824 4.274702 3.371736 2.633453 2.981748 20 H 4.468043 4.441403 3.645871 3.284852 2.652414 21 H 3.697351 5.084766 4.397181 2.645098 3.280092 22 O 2.662298 5.272109 4.094867 4.484555 5.128854 23 O 4.234747 4.291530 2.690135 5.173329 4.533327 11 12 13 14 15 11 H 0.000000 12 H 4.887662 0.000000 13 H 4.313091 2.525606 0.000000 14 H 2.519288 4.316743 2.507495 0.000000 15 C 4.439378 2.923217 4.475784 5.075176 0.000000 16 O 4.096258 4.089772 5.404464 5.406249 1.409588 17 C 2.960387 4.454863 5.090911 4.497812 2.276138 18 C 2.571683 3.666455 3.770959 3.274883 2.324154 19 C 3.663043 2.560080 3.265597 3.767457 1.488129 20 H 2.517467 4.410279 3.894774 2.908386 3.346217 21 H 4.408255 2.504606 2.898488 3.894750 2.251124 22 O 5.567931 3.045468 5.085939 6.083332 1.220559 23 O 3.121739 5.601441 6.115296 5.127775 3.404613 16 17 18 19 20 16 O 0.000000 17 C 1.408997 0.000000 18 C 2.360006 1.488925 0.000000 19 C 2.360391 2.325138 1.400850 0.000000 20 H 3.344884 2.248037 1.093064 2.228018 0.000000 21 H 3.342254 3.340256 2.226031 1.092937 2.687672 22 O 2.233698 3.403851 3.532589 2.503345 4.535481 23 O 2.234591 1.220481 2.503273 3.533148 2.927080 21 22 23 21 H 0.000000 22 O 2.938191 0.000000 23 O 4.524915 4.437016 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 -0.991702 -0.763766 1.431045 2 6 0 -1.394867 -1.335304 0.108622 3 6 0 -1.332449 1.381218 0.161444 4 6 0 -0.922812 0.756626 1.450066 5 1 0 -1.754171 -1.106037 2.185866 6 1 0 -0.006470 -1.197963 1.753201 7 1 0 -1.617081 1.141765 2.248381 8 1 0 0.108936 1.095530 1.737895 9 6 0 -2.318218 -0.637006 -0.674541 10 6 0 -2.287679 0.760825 -0.643280 11 1 0 -1.153571 2.466208 0.083132 12 1 0 -1.248992 -2.419441 -0.019677 13 1 0 -2.940388 -1.163278 -1.412487 14 1 0 -2.890607 1.343062 -1.354944 15 6 0 1.380930 -1.163604 -0.246788 16 8 0 2.072280 -0.051085 0.274054 17 6 0 1.459245 1.111153 -0.234534 18 6 0 0.313646 0.716526 -1.099848 19 6 0 0.276645 -0.683672 -1.121286 20 1 0 -0.032866 1.383067 -1.893852 21 1 0 -0.094056 -1.303484 -1.941606 22 8 0 1.789941 -2.260028 0.100095 23 8 0 1.954383 2.173937 0.104437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185670 0.8848729 0.6785556 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8028159602 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 -0.012458 -0.001172 0.026674 Ang= -3.38 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) = -0.501739753074E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000615725 0.003289832 -0.003004432 2 6 0.004865653 -0.006805641 0.000801212 3 6 0.002966400 -0.000328846 -0.000185807 4 6 0.001167649 0.001983563 -0.001119228 5 1 -0.000229040 0.000296248 -0.000143308 6 1 0.000019983 -0.000115185 0.000030807 7 1 0.000055441 -0.000534946 -0.000035291 8 1 -0.000051538 0.000015179 0.000272773 9 6 -0.003466124 0.002109183 0.002952656 10 6 -0.001789982 -0.000120201 0.001771575 11 1 -0.000134386 0.000168883 -0.000708178 12 1 0.000238787 -0.000289132 0.000355879 13 1 -0.000168580 -0.000098791 -0.000126892 14 1 -0.000284282 -0.000188768 0.000058299 15 6 -0.001101371 0.001472393 0.000448442 16 8 0.000089953 0.000167415 0.000034487 17 6 0.000268951 -0.001486673 0.000019474 18 6 -0.000624133 -0.007244042 -0.002257700 19 6 -0.001234458 0.007228067 0.000065420 20 1 0.000251044 -0.000113686 0.000396933 21 1 0.000200868 0.000386256 0.000583920 22 8 -0.000334921 0.000196461 -0.000282159 23 8 -0.000090187 0.000012429 0.000071117 ------------------------------------------------------------------- Cartesian Forces: Max 0.007244042 RMS 0.001933950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006154633 RMS 0.000891896 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 40 41 42 43 44 45 46 47 48 49 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 --- -0.04656 -0.00089 0.00374 0.00786 0.01092 Eigenvalues --- 0.01316 0.01741 0.01970 0.02554 0.02597 Eigenvalues --- 0.02828 0.03006 0.03170 0.03730 0.04061 Eigenvalues --- 0.04178 0.04197 0.04476 0.04766 0.05032 Eigenvalues --- 0.05496 0.06077 0.06429 0.07302 0.07941 Eigenvalues --- 0.08523 0.08772 0.09494 0.09865 0.10364 Eigenvalues --- 0.10427 0.13044 0.13760 0.14273 0.15929 Eigenvalues --- 0.16435 0.18027 0.19463 0.21702 0.28467 Eigenvalues --- 0.30169 0.31412 0.32415 0.33880 0.35787 Eigenvalues --- 0.37206 0.37503 0.38021 0.38684 0.39592 Eigenvalues --- 0.40042 0.40334 0.40884 0.42105 0.42547 Eigenvalues --- 0.43837 0.47174 0.51180 0.55890 0.63329 Eigenvalues --- 0.76633 1.34773 1.36051 Eigenvectors required to have negative eigenvalues: R11 R7 D82 D80 D66 1 -0.54424 -0.45483 -0.19261 0.19101 -0.14782 D63 D76 A43 D71 R23 1 -0.14269 -0.13786 0.13580 0.13563 0.13518 RFO step: Lambda0=1.282260633D-05 Lambda=-1.10799637D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05265855 RMS(Int)= 0.01020435 Iteration 2 RMS(Cart)= 0.00842907 RMS(Int)= 0.00081567 Iteration 3 RMS(Cart)= 0.00019300 RMS(Int)= 0.00078720 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00078720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82702 -0.00437 0.00000 -0.03393 -0.03415 2.79287 R2 2.87630 -0.00003 0.00000 -0.00746 -0.00771 2.86858 R3 2.12816 -0.00017 0.00000 0.00214 0.00214 2.13030 R4 2.12373 -0.00004 0.00000 0.00244 0.00244 2.12617 R5 2.64125 -0.00460 0.00000 -0.05210 -0.05207 2.58919 R6 2.08135 -0.00033 0.00000 0.00262 0.00262 2.08397 R7 4.11043 0.00109 0.00000 0.11143 0.11116 4.22159 R8 2.81465 -0.00048 0.00000 0.01772 0.01773 2.83238 R9 2.63543 -0.00271 0.00000 -0.01223 -0.01190 2.62352 R10 2.08327 -0.00003 0.00000 0.00236 0.00236 2.08563 R11 4.11522 0.00058 0.00000 -0.07056 -0.07036 4.04486 R12 2.12764 0.00021 0.00000 0.00199 0.00199 2.12963 R13 2.12307 0.00011 0.00000 -0.00043 -0.00043 2.12264 R14 2.64281 0.00018 0.00000 0.00231 0.00269 2.64550 R15 2.07751 -0.00006 0.00000 0.00107 0.00107 2.07858 R16 2.07783 -0.00012 0.00000 -0.00020 -0.00020 2.07763 R17 2.66374 0.00111 0.00000 0.00334 0.00336 2.66710 R18 2.81216 0.00082 0.00000 -0.01063 -0.01104 2.80111 R19 2.30652 0.00018 0.00000 0.00143 0.00143 2.30796 R20 2.66262 0.00149 0.00000 0.00061 0.00110 2.66372 R21 2.81366 0.00016 0.00000 -0.00159 -0.00133 2.81233 R22 2.30637 0.00003 0.00000 -0.00091 -0.00091 2.30546 R23 2.64722 0.00615 0.00000 0.06010 0.05965 2.70688 R24 2.06559 -0.00017 0.00000 -0.00215 -0.00215 2.06344 R25 2.06535 -0.00009 0.00000 -0.00551 -0.00551 2.05984 A1 1.98763 -0.00011 0.00000 -0.00666 -0.00660 1.98103 A2 1.86912 -0.00034 0.00000 -0.00242 -0.00253 1.86658 A3 1.91990 0.00030 0.00000 0.00233 0.00233 1.92223 A4 1.90271 -0.00010 0.00000 -0.00624 -0.00614 1.89657 A5 1.92055 0.00029 0.00000 0.01588 0.01570 1.93625 A6 1.85875 -0.00006 0.00000 -0.00345 -0.00342 1.85533 A7 2.07428 0.00061 0.00000 0.03100 0.03085 2.10513 A8 2.03011 -0.00070 0.00000 -0.01136 -0.01235 2.01776 A9 1.75004 0.00098 0.00000 -0.03222 -0.03244 1.71759 A10 2.11064 -0.00001 0.00000 -0.00051 -0.00078 2.10985 A11 1.61197 0.00006 0.00000 -0.00314 -0.00280 1.60917 A12 1.69838 -0.00074 0.00000 -0.01343 -0.01335 1.68504 A13 2.09561 -0.00127 0.00000 -0.01860 -0.01954 2.07607 A14 2.01479 0.00088 0.00000 0.00259 -0.00045 2.01434 A15 1.73677 0.00054 0.00000 0.01680 0.01705 1.75382 A16 2.10362 0.00045 0.00000 -0.02518 -0.02753 2.07609 A17 1.61857 0.00008 0.00000 0.01871 0.01881 1.63738 A18 1.70783 -0.00080 0.00000 0.06874 0.06916 1.77699 A19 1.97754 0.00027 0.00000 0.00518 0.00541 1.98296 A20 1.92420 0.00000 0.00000 -0.00258 -0.00276 1.92144 A21 1.87592 -0.00043 0.00000 -0.02493 -0.02502 1.85089 A22 1.92594 -0.00003 0.00000 0.01135 0.01123 1.93717 A23 1.85610 0.00004 0.00000 -0.00130 -0.00119 1.85491 A24 2.06282 0.00057 0.00000 0.00000 -0.00053 2.06229 A25 2.10694 -0.00022 0.00000 0.01043 0.00944 2.11638 A26 2.10114 -0.00030 0.00000 0.00072 -0.00032 2.10083 A27 2.06291 0.00016 0.00000 0.00361 0.00413 2.06704 A28 2.11005 -0.00042 0.00000 -0.00945 -0.00975 2.10030 A29 2.09766 0.00030 0.00000 0.00327 0.00288 2.10054 A30 1.90345 -0.00077 0.00000 -0.00236 -0.00755 1.89590 A31 2.02597 0.00042 0.00000 -0.00597 -0.00637 2.01959 A32 2.35376 0.00035 0.00000 0.00784 0.00749 2.36125 A33 1.87996 0.00178 0.00000 0.01476 0.01090 1.89086 A34 1.90277 -0.00044 0.00000 -0.00009 -0.00247 1.90030 A35 2.02810 0.00009 0.00000 -0.00039 0.00062 2.02871 A36 2.35231 0.00034 0.00000 0.00060 0.00162 2.35393 A37 1.73563 0.00099 0.00000 0.00926 0.01046 1.74610 A38 1.86919 -0.00097 0.00000 -0.00573 -0.00603 1.86316 A39 1.56577 -0.00012 0.00000 0.02009 0.01985 1.58562 A40 1.86935 -0.00040 0.00000 -0.00979 -0.01126 1.85808 A41 2.09954 0.00010 0.00000 0.00503 0.00533 2.10487 A42 2.20188 0.00041 0.00000 -0.00703 -0.00645 2.19543 A43 1.71262 0.00121 0.00000 -0.00395 -0.00327 1.70935 A44 1.88713 -0.00114 0.00000 -0.01797 -0.01839 1.86874 A45 1.56465 0.00008 0.00000 0.01329 0.01325 1.57790 A46 1.86896 -0.00017 0.00000 -0.00219 -0.00376 1.86519 A47 2.10582 -0.00015 0.00000 0.02707 0.02792 2.13374 A48 2.19850 0.00028 0.00000 -0.01970 -0.01921 2.17929 A49 3.85346 -0.00016 0.00000 -0.01975 -0.01961 3.83385 A50 2.09901 0.00003 0.00000 0.00038 0.00042 2.09944 D1 -0.60775 0.00032 0.00000 0.02978 0.02986 -0.57789 D2 2.91801 0.00059 0.00000 -0.02129 -0.02137 2.89664 D3 1.11115 0.00112 0.00000 0.01550 0.01471 1.12586 D4 1.49706 -0.00011 0.00000 0.01613 0.01642 1.51348 D5 -1.26037 0.00016 0.00000 -0.03494 -0.03481 -1.29517 D6 -3.06723 0.00070 0.00000 0.00186 0.00127 -3.06596 D7 -2.77292 -0.00022 0.00000 0.01192 0.01218 -2.76073 D8 0.75284 0.00006 0.00000 -0.03915 -0.03904 0.71380 D9 -1.05402 0.00059 0.00000 -0.00235 -0.00296 -1.05698 D10 0.04641 -0.00042 0.00000 -0.02477 -0.02477 0.02163 D11 -2.12174 -0.00059 0.00000 -0.04155 -0.04150 -2.16324 D12 -2.03947 0.00015 0.00000 -0.01300 -0.01312 -2.05260 D13 2.07556 -0.00002 0.00000 -0.02977 -0.02985 2.04571 D14 2.21123 0.00012 0.00000 -0.01422 -0.01429 2.19693 D15 0.04308 -0.00005 0.00000 -0.03099 -0.03102 0.01205 D16 0.60396 0.00008 0.00000 -0.03254 -0.03264 0.57132 D17 -2.70478 0.00044 0.00000 0.04273 0.04257 -2.66221 D18 -2.94004 -0.00036 0.00000 0.01896 0.01922 -2.92083 D19 0.03440 0.00000 0.00000 0.09423 0.09443 0.12883 D20 -1.19522 -0.00119 0.00000 0.00117 0.00172 -1.19350 D21 1.77922 -0.00084 0.00000 0.07644 0.07693 1.85615 D22 0.87895 -0.00071 0.00000 -0.06676 -0.06772 0.81123 D23 -1.05902 -0.00070 0.00000 -0.05777 -0.05737 -1.11638 D24 2.98978 -0.00075 0.00000 -0.03748 -0.03750 2.95228 D25 2.97128 0.00008 0.00000 -0.04052 -0.04139 2.92989 D26 1.03332 0.00009 0.00000 -0.03153 -0.03105 1.00227 D27 -1.20107 0.00003 0.00000 -0.01124 -0.01118 -1.21225 D28 -1.18964 -0.00001 0.00000 -0.04331 -0.04427 -1.23392 D29 -3.12760 -0.00001 0.00000 -0.03432 -0.03393 3.12166 D30 0.92119 -0.00006 0.00000 -0.01403 -0.01406 0.90714 D31 0.54223 -0.00031 0.00000 0.00560 0.00553 0.54777 D32 -1.55678 -0.00034 0.00000 0.00522 0.00511 -1.55167 D33 2.70944 -0.00013 0.00000 0.01481 0.01477 2.72421 D34 -2.98812 -0.00003 0.00000 -0.11028 -0.11051 -3.09863 D35 1.19605 -0.00006 0.00000 -0.11065 -0.11093 1.08512 D36 -0.82092 0.00015 0.00000 -0.10107 -0.10127 -0.92219 D37 -1.18210 -0.00041 0.00000 -0.02202 -0.02163 -1.20373 D38 3.00207 -0.00044 0.00000 -0.02240 -0.02205 2.98002 D39 0.98510 -0.00023 0.00000 -0.01281 -0.01238 0.97272 D40 -0.59759 0.00052 0.00000 -0.00921 -0.00897 -0.60656 D41 2.71334 0.00023 0.00000 0.00764 0.00811 2.72144 D42 2.95266 0.00016 0.00000 0.10633 0.10508 3.05774 D43 -0.01960 -0.00013 0.00000 0.12318 0.12215 0.10256 D44 1.19379 0.00098 0.00000 0.01841 0.01832 1.21211 D45 -1.77847 0.00069 0.00000 0.03526 0.03539 -1.74307 D46 -0.86591 -0.00044 0.00000 -0.03041 -0.02984 -0.89576 D47 1.07650 -0.00078 0.00000 -0.03911 -0.03981 1.03670 D48 -2.97254 -0.00061 0.00000 -0.04022 -0.04046 -3.01300 D49 -2.97961 0.00076 0.00000 -0.01816 -0.01714 -2.99675 D50 -1.03720 0.00042 0.00000 -0.02686 -0.02710 -1.06429 D51 1.19695 0.00058 0.00000 -0.02797 -0.02775 1.16920 D52 1.18598 0.00040 0.00000 -0.00569 -0.00505 1.18094 D53 3.12840 0.00006 0.00000 -0.01439 -0.01501 3.11339 D54 -0.92064 0.00022 0.00000 -0.01550 -0.01566 -0.93631 D55 0.00653 0.00023 0.00000 0.03408 0.03398 0.04051 D56 2.98003 0.00045 0.00000 0.01607 0.01564 2.99567 D57 -2.96849 -0.00013 0.00000 -0.04190 -0.04151 -3.00999 D58 0.00502 0.00008 0.00000 -0.05991 -0.05985 -0.05483 D59 -0.00365 0.00010 0.00000 0.16481 0.16564 0.16199 D60 -3.14118 0.00021 0.00000 0.26419 0.26451 -2.87667 D61 -1.96371 0.00097 0.00000 -0.11910 -0.11774 -2.08145 D62 -0.01108 0.00016 0.00000 -0.14069 -0.13987 -0.15095 D63 2.67119 0.00017 0.00000 -0.13749 -0.13688 2.53430 D64 1.17274 0.00083 0.00000 -0.24509 -0.24456 0.92817 D65 3.12537 0.00002 0.00000 -0.26668 -0.26669 2.85868 D66 -0.47555 0.00003 0.00000 -0.26348 -0.26370 -0.73925 D67 0.01633 -0.00029 0.00000 -0.12732 -0.12766 -0.11133 D68 -3.12132 -0.00020 0.00000 -0.15128 -0.15174 3.01012 D69 1.91889 -0.00037 0.00000 0.03430 0.03362 1.95251 D70 -0.02340 0.00042 0.00000 0.03979 0.03948 0.01608 D71 -2.70209 0.00010 0.00000 0.06466 0.06475 -2.63733 D72 -1.22769 -0.00047 0.00000 0.06458 0.06409 -1.16360 D73 3.11321 0.00031 0.00000 0.07007 0.06995 -3.10003 D74 0.43452 0.00000 0.00000 0.09495 0.09522 0.52974 D75 0.00162 -0.00004 0.00000 0.04302 0.04260 0.04422 D76 -1.82826 -0.00088 0.00000 0.05566 0.05511 -1.77315 D77 1.80400 -0.00073 0.00000 0.03600 0.03590 1.83990 D78 1.85025 0.00051 0.00000 0.04710 0.04735 1.89761 D79 0.02038 -0.00032 0.00000 0.05974 0.05986 0.08024 D80 -2.63055 -0.00018 0.00000 0.04008 0.04065 -2.58989 D81 -1.78920 0.00072 0.00000 0.02439 0.02430 -1.76490 D82 2.66411 -0.00011 0.00000 0.03704 0.03681 2.70092 D83 0.01318 0.00003 0.00000 0.01737 0.01760 0.03078 Item Value Threshold Converged? Maximum Force 0.006155 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.435126 0.001800 NO RMS Displacement 0.058161 0.001200 NO Predicted change in Energy=-7.876305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440302 0.755694 1.339656 2 6 0 1.805025 1.465314 0.095601 3 6 0 1.859927 -1.229907 -0.161989 4 6 0 1.452352 -0.755830 1.200227 5 1 0 2.197056 1.051994 2.120904 6 1 0 0.442491 1.117074 1.713390 7 1 0 2.201454 -1.193503 1.919466 8 1 0 0.452898 -1.178096 1.490885 9 6 0 2.711491 0.922909 -0.776979 10 6 0 2.761790 -0.471087 -0.895636 11 1 0 1.838014 -2.323510 -0.309078 12 1 0 1.578731 2.544501 0.078572 13 1 0 3.323730 1.559275 -1.432771 14 1 0 3.374101 -0.940234 -1.679044 15 6 0 -1.001673 1.080973 -0.182183 16 8 0 -1.664948 -0.134937 0.089082 17 6 0 -0.930881 -1.182333 -0.503385 18 6 0 0.171098 -0.598635 -1.315625 19 6 0 0.076798 0.822796 -1.165753 20 1 0 0.553461 -1.124250 -2.193025 21 1 0 0.353903 1.549603 -1.929371 22 8 0 -1.347449 2.035993 0.496045 23 8 0 -1.298081 -2.315249 -0.238687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477923 0.000000 3 C 2.524607 2.708059 0.000000 4 C 1.517989 2.505605 1.498833 0.000000 5 H 1.127305 2.103895 3.245355 2.161124 0.000000 6 H 1.125122 2.143598 3.321821 2.188818 1.802443 7 H 2.171382 3.248530 2.109602 1.126950 2.254519 8 H 2.176553 3.280653 2.171269 1.123254 2.900399 9 C 2.474677 1.370138 2.395410 2.883216 2.946020 10 C 2.871908 2.376467 1.388309 2.487639 3.426108 11 H 3.515395 3.810517 1.103668 2.210058 4.174656 12 H 2.193018 1.102789 3.792506 3.488018 2.604040 13 H 3.446650 2.156667 3.396637 3.974222 3.762358 14 H 3.965892 3.376096 2.162889 3.466601 4.449046 15 C 2.895695 2.846479 3.678224 3.362610 3.941690 16 O 3.464064 3.821199 3.699560 3.367152 4.522409 17 C 3.574250 3.854090 2.812015 2.960406 4.654364 18 C 3.239692 2.986832 2.140450 2.827690 4.317269 19 C 2.853196 2.233969 2.898393 3.159442 3.917926 20 H 4.098843 3.675604 2.417255 3.529574 5.103668 21 H 3.535123 2.492664 3.621799 4.039306 4.477673 22 O 3.181572 3.228641 4.624540 4.016097 4.021435 23 O 4.406881 4.902415 3.340189 3.473779 5.396478 6 7 8 9 10 6 H 0.000000 7 H 2.911217 0.000000 8 H 2.305954 1.800379 0.000000 9 C 3.374610 3.465567 3.828664 0.000000 10 C 3.835155 2.959841 3.395044 1.399940 0.000000 11 H 4.227941 2.524958 2.543695 3.394279 2.151484 12 H 2.449739 4.212998 4.137615 2.155150 3.382673 13 H 4.288987 4.480490 4.927742 1.099937 2.174088 14 H 4.933098 3.793220 4.317227 2.173493 1.099432 15 C 2.383299 4.455355 3.165174 3.763822 4.132984 16 O 2.940614 4.406805 2.745634 4.585010 4.547381 17 C 3.476711 3.960032 2.427339 4.215895 3.780946 18 C 3.491739 3.865491 2.879528 3.009789 2.627612 19 C 2.917156 4.254198 3.347050 2.665103 2.992704 20 H 4.505100 4.430943 3.685675 3.294410 2.643209 21 H 3.669419 5.074606 4.375877 2.697957 3.309035 22 O 2.351644 5.005046 3.815930 4.397105 5.010795 23 O 4.315210 4.261769 2.711174 5.181900 4.507224 11 12 13 14 15 11 H 0.000000 12 H 4.890300 0.000000 13 H 4.306514 2.509950 0.000000 14 H 2.479884 4.296038 2.512117 0.000000 15 C 4.435136 2.977985 4.527898 5.047105 0.000000 16 O 4.149594 4.207250 5.483913 5.400629 1.411366 17 C 3.001137 4.530576 5.146056 4.469190 2.287080 18 C 2.601334 3.715443 3.822223 3.241604 2.341189 19 C 3.706078 2.601618 3.340100 3.774116 1.482284 20 H 2.576345 4.435207 3.931117 2.872986 3.365254 21 H 4.452970 2.553793 3.011075 3.922186 2.260502 22 O 5.458998 2.999232 5.076170 5.990156 1.221317 23 O 3.136896 5.656312 6.148081 5.078836 3.409600 16 17 18 19 20 16 O 0.000000 17 C 1.409578 0.000000 18 C 2.357813 1.488219 0.000000 19 C 2.350647 2.339806 1.432417 0.000000 20 H 3.332881 2.249784 1.091927 2.252439 0.000000 21 H 3.314754 3.338800 2.241658 1.090023 2.694221 22 O 2.231448 3.395587 3.539688 2.502378 4.564174 23 O 2.235125 1.219999 2.503007 3.549234 2.943827 21 22 23 21 H 0.000000 22 O 3.002302 0.000000 23 O 4.530402 4.413113 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 -1.050220 -0.830659 1.351285 2 6 0 -1.544711 -1.232194 0.017679 3 6 0 -1.176368 1.440152 0.255320 4 6 0 -0.825058 0.664242 1.488626 5 1 0 -1.830439 -1.148327 2.100393 6 1 0 -0.115835 -1.403136 1.606422 7 1 0 -1.482510 1.069357 2.309391 8 1 0 0.233660 0.867600 1.804001 9 6 0 -2.369048 -0.405062 -0.698980 10 6 0 -2.199903 0.977729 -0.560734 11 1 0 -0.984038 2.525662 0.307863 12 1 0 -1.492624 -2.310999 -0.205057 13 1 0 -3.085884 -0.807283 -1.429888 14 1 0 -2.743882 1.672304 -1.216785 15 6 0 1.282076 -1.235358 -0.316546 16 8 0 2.134337 -0.206813 0.139198 17 6 0 1.565165 1.032032 -0.218876 18 6 0 0.370435 0.784728 -1.071083 19 6 0 0.240933 -0.637212 -1.185687 20 1 0 0.060749 1.516553 -1.819970 21 1 0 -0.161295 -1.158238 -2.054534 22 8 0 1.484078 -2.341307 0.160621 23 8 0 2.111871 2.026386 0.229199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2279185 0.8894517 0.6829251 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 471.3140257319 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998793 -0.028290 -0.001674 0.040111 Ang= -5.63 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) = -0.456283599046E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000792745 -0.002625206 0.007450132 2 6 -0.015127743 0.015105280 0.005046841 3 6 0.001367903 -0.003090929 0.011103074 4 6 0.000860151 -0.005290559 -0.003099288 5 1 -0.000433946 0.000695523 0.000775774 6 1 0.000936997 -0.001486093 0.001541087 7 1 -0.000697770 0.000743054 0.000923694 8 1 0.000036920 -0.000385060 -0.001223922 9 6 0.017554702 -0.008187548 -0.011728829 10 6 0.002846089 0.001801430 -0.006917126 11 1 -0.005172119 0.000668350 -0.001290718 12 1 0.000347365 0.000931526 0.000221070 13 1 -0.001727935 -0.000258943 -0.002436600 14 1 0.001075750 0.000392810 -0.000135272 15 6 0.002963034 -0.003746757 0.000769619 16 8 -0.000039605 -0.002056568 0.004570690 17 6 0.001190695 0.003215171 0.000414327 18 6 -0.003372764 0.023560317 0.001672585 19 6 0.002833506 -0.023699063 -0.003614580 20 1 -0.000061746 0.000467862 -0.000241356 21 1 0.001798430 0.001359127 0.002271022 22 8 -0.004878130 0.002167652 -0.004899876 23 8 -0.001507038 -0.000281377 -0.001172350 ------------------------------------------------------------------- Cartesian Forces: Max 0.023699063 RMS 0.006162318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019995838 RMS 0.002863812 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 --- -0.04662 0.00352 0.00697 0.00878 0.01091 Eigenvalues --- 0.01318 0.01741 0.02004 0.02559 0.02591 Eigenvalues --- 0.02832 0.03010 0.03206 0.03751 0.04099 Eigenvalues --- 0.04160 0.04208 0.04473 0.04729 0.05044 Eigenvalues --- 0.05522 0.06083 0.06431 0.07334 0.07962 Eigenvalues --- 0.08523 0.08774 0.09508 0.09912 0.10343 Eigenvalues --- 0.10550 0.13056 0.13732 0.14256 0.15947 Eigenvalues --- 0.16419 0.18002 0.19430 0.21909 0.28392 Eigenvalues --- 0.30418 0.31373 0.32464 0.33888 0.36018 Eigenvalues --- 0.37282 0.37518 0.38122 0.38724 0.39592 Eigenvalues --- 0.40055 0.40342 0.40913 0.42099 0.42624 Eigenvalues --- 0.43736 0.47393 0.51401 0.56069 0.63366 Eigenvalues --- 0.76601 1.34759 1.36055 Eigenvectors required to have negative eigenvalues: R11 R7 D82 D80 D66 1 -0.54627 -0.45418 -0.19210 0.18866 -0.15010 D63 D76 A43 D71 R23 1 -0.14567 -0.13734 0.13607 0.13460 0.13268 RFO step: Lambda0=9.182960413D-09 Lambda=-6.99812845D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03825328 RMS(Int)= 0.00181294 Iteration 2 RMS(Cart)= 0.00195061 RMS(Int)= 0.00030556 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00030553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79287 0.00995 0.00000 0.01964 0.01958 2.81245 R2 2.86858 0.00331 0.00000 0.00767 0.00758 2.87617 R3 2.13030 0.00043 0.00000 -0.00147 -0.00147 2.12883 R4 2.12617 -0.00080 0.00000 -0.00186 -0.00186 2.12431 R5 2.58919 0.02000 0.00000 0.04729 0.04725 2.63644 R6 2.08397 0.00084 0.00000 -0.00161 -0.00161 2.08236 R7 4.22159 0.00107 0.00000 -0.07589 -0.07596 4.14563 R8 2.83238 -0.00207 0.00000 -0.01691 -0.01692 2.81546 R9 2.62352 0.00801 0.00000 0.01106 0.01120 2.63472 R10 2.08563 -0.00039 0.00000 -0.00144 -0.00144 2.08419 R11 4.04486 0.00211 0.00000 0.03770 0.03776 4.08262 R12 2.12963 -0.00016 0.00000 -0.00067 -0.00067 2.12896 R13 2.12264 -0.00020 0.00000 0.00205 0.00205 2.12469 R14 2.64550 -0.00242 0.00000 -0.00344 -0.00334 2.64216 R15 2.07858 0.00034 0.00000 -0.00126 -0.00126 2.07732 R16 2.07763 0.00053 0.00000 0.00013 0.00013 2.07776 R17 2.66710 -0.00211 0.00000 -0.00199 -0.00198 2.66511 R18 2.80111 0.00143 0.00000 0.00973 0.00957 2.81068 R19 2.30796 0.00036 0.00000 -0.00094 -0.00094 2.30702 R20 2.66372 -0.00359 0.00000 -0.00126 -0.00108 2.66264 R21 2.81233 0.00125 0.00000 0.00330 0.00340 2.81573 R22 2.30546 0.00046 0.00000 0.00068 0.00068 2.30615 R23 2.70688 -0.01751 0.00000 -0.04414 -0.04428 2.66260 R24 2.06344 -0.00005 0.00000 0.00150 0.00150 2.06495 R25 2.05984 -0.00023 0.00000 0.00403 0.00403 2.06387 A1 1.98103 -0.00208 0.00000 -0.00042 -0.00034 1.98069 A2 1.86658 0.00123 0.00000 0.00483 0.00476 1.87134 A3 1.92223 0.00165 0.00000 0.00161 0.00156 1.92379 A4 1.89657 0.00170 0.00000 0.00787 0.00786 1.90443 A5 1.93625 -0.00130 0.00000 -0.01187 -0.01193 1.92432 A6 1.85533 -0.00103 0.00000 -0.00127 -0.00124 1.85410 A7 2.10513 -0.00070 0.00000 -0.01323 -0.01328 2.09185 A8 2.01776 0.00120 0.00000 0.00736 0.00699 2.02474 A9 1.71759 -0.00024 0.00000 0.01737 0.01731 1.73490 A10 2.10985 -0.00032 0.00000 -0.00387 -0.00395 2.10591 A11 1.60917 -0.00183 0.00000 0.00000 0.00006 1.60923 A12 1.68504 0.00157 0.00000 0.01149 0.01153 1.69656 A13 2.07607 0.00417 0.00000 0.01742 0.01700 2.09307 A14 2.01434 -0.00139 0.00000 0.00312 0.00181 2.01615 A15 1.75382 -0.00046 0.00000 -0.00882 -0.00869 1.74513 A16 2.07609 -0.00161 0.00000 0.01647 0.01514 2.09123 A17 1.63738 -0.00176 0.00000 -0.01698 -0.01686 1.62052 A18 1.77699 0.00008 0.00000 -0.04681 -0.04659 1.73041 A19 1.98296 0.00116 0.00000 -0.00041 -0.00031 1.98265 A20 1.92144 -0.00120 0.00000 -0.00318 -0.00327 1.91817 A21 1.85089 0.00079 0.00000 0.01914 0.01911 1.87000 A22 1.93717 -0.00046 0.00000 -0.01031 -0.01039 1.92678 A23 1.85491 -0.00035 0.00000 -0.00535 -0.00525 1.84966 A24 2.06229 -0.00293 0.00000 -0.00190 -0.00217 2.06012 A25 2.11638 0.00187 0.00000 -0.00506 -0.00552 2.11086 A26 2.10083 0.00087 0.00000 0.00270 0.00218 2.10300 A27 2.06704 0.00001 0.00000 -0.00527 -0.00496 2.06208 A28 2.10030 0.00093 0.00000 0.00636 0.00619 2.10649 A29 2.10054 -0.00106 0.00000 0.00015 -0.00003 2.10051 A30 1.89590 0.00230 0.00000 0.00861 0.00671 1.90261 A31 2.01959 -0.00141 0.00000 0.00339 0.00311 2.02271 A32 2.36125 -0.00065 0.00000 -0.00410 -0.00435 2.35690 A33 1.89086 -0.00564 0.00000 -0.00706 -0.00827 1.88259 A34 1.90030 0.00242 0.00000 0.00339 0.00264 1.90295 A35 2.02871 -0.00158 0.00000 -0.00234 -0.00202 2.02669 A36 2.35393 -0.00080 0.00000 -0.00073 -0.00041 2.35352 A37 1.74610 -0.00091 0.00000 -0.00544 -0.00500 1.74110 A38 1.86316 0.00302 0.00000 0.00643 0.00634 1.86950 A39 1.58562 -0.00177 0.00000 -0.01645 -0.01655 1.56907 A40 1.85808 0.00082 0.00000 0.00858 0.00805 1.86613 A41 2.10487 -0.00079 0.00000 -0.00337 -0.00334 2.10154 A42 2.19543 -0.00020 0.00000 0.00312 0.00336 2.19878 A43 1.70935 0.00076 0.00000 0.01472 0.01488 1.72423 A44 1.86874 0.00223 0.00000 0.01087 0.01075 1.87949 A45 1.57790 -0.00161 0.00000 -0.00984 -0.00978 1.56812 A46 1.86519 0.00049 0.00000 0.00359 0.00289 1.86808 A47 2.13374 -0.00163 0.00000 -0.02530 -0.02490 2.10884 A48 2.17929 0.00050 0.00000 0.01380 0.01390 2.19320 A49 3.83385 0.00195 0.00000 0.01872 0.01880 3.85265 A50 2.09944 0.00128 0.00000 0.01356 0.01358 2.11301 D1 -0.57789 -0.00075 0.00000 -0.00732 -0.00729 -0.58518 D2 2.89664 -0.00127 0.00000 0.02428 0.02433 2.92097 D3 1.12586 -0.00322 0.00000 0.00038 0.00017 1.12603 D4 1.51348 0.00095 0.00000 0.00550 0.00556 1.51904 D5 -1.29517 0.00043 0.00000 0.03709 0.03718 -1.25799 D6 -3.06596 -0.00152 0.00000 0.01319 0.01302 -3.05293 D7 -2.76073 0.00124 0.00000 0.00747 0.00752 -2.75322 D8 0.71380 0.00072 0.00000 0.03906 0.03914 0.75294 D9 -1.05698 -0.00123 0.00000 0.01516 0.01498 -1.04200 D10 0.02163 0.00113 0.00000 0.00369 0.00366 0.02529 D11 -2.16324 0.00181 0.00000 0.02021 0.02018 -2.14307 D12 -2.05260 -0.00028 0.00000 -0.00750 -0.00754 -2.06013 D13 2.04571 0.00040 0.00000 0.00903 0.00898 2.05469 D14 2.19693 0.00070 0.00000 -0.00391 -0.00389 2.19304 D15 0.01205 0.00138 0.00000 0.01261 0.01262 0.02468 D16 0.57132 0.00034 0.00000 0.01830 0.01833 0.58965 D17 -2.66221 -0.00197 0.00000 -0.03445 -0.03440 -2.69661 D18 -2.92083 0.00117 0.00000 -0.01297 -0.01282 -2.93364 D19 0.12883 -0.00114 0.00000 -0.06571 -0.06555 0.06328 D20 -1.19350 0.00185 0.00000 -0.00001 0.00019 -1.19331 D21 1.85615 -0.00046 0.00000 -0.05275 -0.05255 1.80361 D22 0.81123 0.00304 0.00000 0.04113 0.04086 0.85209 D23 -1.11638 0.00164 0.00000 0.02881 0.02895 -1.08744 D24 2.95228 0.00119 0.00000 0.01524 0.01527 2.96756 D25 2.92989 0.00193 0.00000 0.02999 0.02972 2.95960 D26 1.00227 0.00053 0.00000 0.01767 0.01781 1.02008 D27 -1.21225 0.00008 0.00000 0.00409 0.00413 -1.20812 D28 -1.23392 0.00149 0.00000 0.02739 0.02709 -1.20683 D29 3.12166 0.00009 0.00000 0.01507 0.01518 3.13684 D30 0.90714 -0.00035 0.00000 0.00150 0.00150 0.90864 D31 0.54777 0.00089 0.00000 0.00294 0.00288 0.55065 D32 -1.55167 -0.00039 0.00000 -0.01062 -0.01070 -1.56237 D33 2.72421 -0.00019 0.00000 -0.00985 -0.00987 2.71434 D34 -3.09863 0.00269 0.00000 0.08145 0.08139 -3.01725 D35 1.08512 0.00141 0.00000 0.06789 0.06781 1.15292 D36 -0.92219 0.00161 0.00000 0.06867 0.06864 -0.85355 D37 -1.20373 0.00203 0.00000 0.02317 0.02329 -1.18044 D38 2.98002 0.00075 0.00000 0.00961 0.00971 2.98973 D39 0.97272 0.00095 0.00000 0.01039 0.01054 0.98326 D40 -0.60656 -0.00075 0.00000 0.00984 0.00997 -0.59659 D41 2.72144 0.00012 0.00000 0.00233 0.00259 2.72403 D42 3.05774 -0.00276 0.00000 -0.06762 -0.06811 2.98963 D43 0.10256 -0.00189 0.00000 -0.07514 -0.07549 0.02706 D44 1.21211 -0.00145 0.00000 -0.00674 -0.00683 1.20528 D45 -1.74307 -0.00057 0.00000 -0.01425 -0.01421 -1.75729 D46 -0.89576 -0.00040 0.00000 0.01101 0.01120 -0.88456 D47 1.03670 0.00105 0.00000 0.02018 0.01992 1.05662 D48 -3.01300 0.00091 0.00000 0.01870 0.01861 -2.99439 D49 -2.99675 -0.00418 0.00000 -0.00106 -0.00069 -2.99744 D50 -1.06429 -0.00272 0.00000 0.00811 0.00803 -1.05626 D51 1.16920 -0.00287 0.00000 0.00663 0.00672 1.17592 D52 1.18094 -0.00202 0.00000 -0.00399 -0.00383 1.17710 D53 3.11339 -0.00057 0.00000 0.00518 0.00489 3.11828 D54 -0.93631 -0.00071 0.00000 0.00370 0.00358 -0.93273 D55 0.04051 -0.00101 0.00000 -0.02638 -0.02635 0.01416 D56 2.99567 -0.00167 0.00000 -0.01818 -0.01831 2.97736 D57 -3.00999 0.00122 0.00000 0.02629 0.02655 -2.98344 D58 -0.05483 0.00056 0.00000 0.03449 0.03460 -0.02024 D59 0.16199 -0.00236 0.00000 -0.09715 -0.09673 0.06526 D60 -2.87667 -0.00415 0.00000 -0.15968 -0.15946 -3.03613 D61 -2.08145 -0.00095 0.00000 0.06909 0.06952 -2.01194 D62 -0.15095 0.00186 0.00000 0.08729 0.08764 -0.06331 D63 2.53430 0.00081 0.00000 0.07646 0.07690 2.61120 D64 0.92817 0.00135 0.00000 0.15021 0.15029 1.07847 D65 2.85868 0.00417 0.00000 0.16841 0.16842 3.02709 D66 -0.73925 0.00311 0.00000 0.15758 0.15767 -0.58158 D67 -0.11133 0.00126 0.00000 0.06841 0.06825 -0.04308 D68 3.01012 0.00267 0.00000 0.08149 0.08132 3.09145 D69 1.95251 0.00351 0.00000 -0.00511 -0.00529 1.94722 D70 0.01608 0.00033 0.00000 -0.01260 -0.01268 0.00340 D71 -2.63733 0.00064 0.00000 -0.02886 -0.02877 -2.66610 D72 -1.16360 0.00171 0.00000 -0.02166 -0.02183 -1.18542 D73 -3.10003 -0.00147 0.00000 -0.02915 -0.02921 -3.12924 D74 0.52974 -0.00116 0.00000 -0.04541 -0.04531 0.48444 D75 0.04422 -0.00011 0.00000 -0.02271 -0.02288 0.02134 D76 -1.77315 -0.00203 0.00000 -0.04479 -0.04499 -1.81814 D77 1.83990 -0.00023 0.00000 -0.02051 -0.02046 1.81944 D78 1.89761 0.00039 0.00000 -0.02282 -0.02268 1.87493 D79 0.08024 -0.00152 0.00000 -0.04490 -0.04479 0.03544 D80 -2.58989 0.00028 0.00000 -0.02062 -0.02026 -2.61016 D81 -1.76490 -0.00013 0.00000 -0.00768 -0.00773 -1.77263 D82 2.70092 -0.00204 0.00000 -0.02976 -0.02985 2.67107 D83 0.03078 -0.00025 0.00000 -0.00548 -0.00531 0.02547 Item Value Threshold Converged? Maximum Force 0.019996 0.000450 NO RMS Force 0.002864 0.000300 NO Maximum Displacement 0.281464 0.001800 NO RMS Displacement 0.038162 0.001200 NO Predicted change in Energy=-4.271585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441028 0.732343 1.353077 2 6 0 1.781890 1.459347 0.099974 3 6 0 1.886447 -1.238506 -0.153259 4 6 0 1.481035 -0.781985 1.205774 5 1 0 2.188576 1.046825 2.134960 6 1 0 0.434339 1.060141 1.730981 7 1 0 2.224001 -1.211416 1.935709 8 1 0 0.484004 -1.220198 1.485127 9 6 0 2.715154 0.918440 -0.784820 10 6 0 2.774299 -0.473036 -0.908022 11 1 0 1.808396 -2.323899 -0.332789 12 1 0 1.559578 2.538594 0.091732 13 1 0 3.288958 1.563565 -1.465231 14 1 0 3.381198 -0.935381 -1.699739 15 6 0 -1.011370 1.101620 -0.203173 16 8 0 -1.635141 -0.114264 0.145439 17 6 0 -0.919193 -1.159639 -0.470932 18 6 0 0.176386 -0.577581 -1.296204 19 6 0 0.098084 0.821971 -1.153496 20 1 0 0.555417 -1.113627 -2.169722 21 1 0 0.386362 1.556135 -1.908944 22 8 0 -1.446251 2.100860 0.347100 23 8 0 -1.301606 -2.291756 -0.223244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488284 0.000000 3 C 2.520256 2.711728 0.000000 4 C 1.522001 2.517316 1.489879 0.000000 5 H 1.126530 2.115830 3.248071 2.169919 0.000000 6 H 1.124137 2.153008 3.307983 2.182852 1.800201 7 H 2.175019 3.270835 2.116238 1.126595 2.267292 8 H 2.178474 3.283766 2.156732 1.124340 2.909852 9 C 2.495723 1.395142 2.395421 2.894298 2.969661 10 C 2.888445 2.394793 1.394235 2.497221 3.451491 11 H 3.509661 3.808010 1.102906 2.202689 4.194771 12 H 2.206261 1.101937 3.799125 3.503356 2.606874 13 H 3.471114 2.175311 3.397044 3.988039 3.799899 14 H 3.983120 3.395802 2.172042 3.475076 4.478438 15 C 2.927889 2.832343 3.725053 3.427124 3.963524 16 O 3.411443 3.762236 3.708736 3.358677 4.463982 17 C 3.532314 3.805374 2.824668 2.952128 4.617075 18 C 3.214640 2.945511 2.160429 2.829096 4.296568 19 C 2.845072 2.193773 2.905905 3.170391 3.903160 20 H 4.074558 3.643618 2.419372 3.515782 5.085769 21 H 3.525866 2.447983 3.625286 4.045563 4.456516 22 O 3.349807 3.300531 4.744322 4.197275 4.185618 23 O 4.376300 4.866539 3.358261 3.473412 5.374814 6 7 8 9 10 6 H 0.000000 7 H 2.899099 0.000000 8 H 2.294091 1.797412 0.000000 9 C 3.398742 3.489813 3.834640 0.000000 10 C 3.845826 2.989120 3.395713 1.398171 0.000000 11 H 4.195105 2.560552 2.505392 3.396956 2.165539 12 H 2.477725 4.231346 4.150533 2.174534 3.397789 13 H 4.314864 4.516751 4.931705 1.099270 2.173269 14 H 4.943270 3.825151 4.314884 2.171945 1.099502 15 C 2.415109 4.515814 3.236872 3.776088 4.160245 16 O 2.859357 4.393380 2.740187 4.566938 4.547708 17 C 3.407036 3.959074 2.408069 4.198263 3.782109 18 C 3.451452 3.878110 2.871131 2.990808 2.628833 19 C 2.913760 4.265838 3.358827 2.644670 2.983190 20 H 4.467148 4.432640 3.657100 3.272875 2.631669 21 H 3.673876 5.081103 4.386032 2.663377 3.289623 22 O 2.556334 5.192841 4.006296 4.471761 5.100324 23 O 4.250614 4.272952 2.693543 5.172532 4.515491 11 12 13 14 15 11 H 0.000000 12 H 4.887328 0.000000 13 H 4.311249 2.523009 0.000000 14 H 2.504046 4.312328 2.511619 0.000000 15 C 4.438700 2.960006 4.505441 5.067912 0.000000 16 O 4.119360 4.152923 5.445742 5.407639 1.410317 17 C 2.968893 4.487518 5.110088 4.478126 2.278921 18 C 2.577063 3.681051 3.781689 3.249873 2.329205 19 C 3.673585 2.575529 3.290716 3.763709 1.487348 20 H 2.531608 4.411489 3.890489 2.870138 3.351037 21 H 4.422794 2.518803 2.936324 3.901340 2.251642 22 O 5.534751 3.048250 5.098571 6.059089 1.220820 23 O 3.112096 5.622977 6.122035 5.093961 3.405825 16 17 18 19 20 16 O 0.000000 17 C 1.409007 0.000000 18 C 2.361065 1.490019 0.000000 19 C 2.359626 2.329704 1.408987 0.000000 20 H 3.340244 2.249994 1.092722 2.233474 0.000000 21 H 3.331245 3.338828 2.229861 1.092155 2.687789 22 O 2.232291 3.402619 3.536586 2.504459 4.546865 23 O 2.233527 1.220361 2.504816 3.538333 2.936886 21 22 23 21 H 0.000000 22 O 2.957182 0.000000 23 O 4.527370 4.431850 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 -1.004916 -0.797610 1.407223 2 6 0 -1.445389 -1.309573 0.081000 3 6 0 -1.287204 1.395045 0.197155 4 6 0 -0.897661 0.719445 1.466627 5 1 0 -1.761623 -1.143966 2.166499 6 1 0 -0.027266 -1.268663 1.700475 7 1 0 -1.577097 1.113227 2.274413 8 1 0 0.144207 1.018080 1.765737 9 6 0 -2.340610 -0.565704 -0.688194 10 6 0 -2.264041 0.828740 -0.620757 11 1 0 -1.105881 2.482395 0.162599 12 1 0 -1.331673 -2.393656 -0.080545 13 1 0 -2.991351 -1.053503 -1.427777 14 1 0 -2.840244 1.451262 -1.320301 15 6 0 1.361783 -1.181308 -0.273268 16 8 0 2.111228 -0.089924 0.212746 17 6 0 1.488560 1.093686 -0.230709 18 6 0 0.321666 0.737695 -1.086154 19 6 0 0.263805 -0.669219 -1.136062 20 1 0 -0.022437 1.422419 -1.865119 21 1 0 -0.113493 -1.261685 -1.972382 22 8 0 1.707898 -2.283568 0.121231 23 8 0 1.987237 2.139356 0.152927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209859 0.8845783 0.6785093 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7822858537 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999394 0.018330 0.000721 -0.029567 Ang= 3.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498119388429E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000656224 -0.000539373 0.000259845 2 6 0.001313055 -0.001154007 -0.003447107 3 6 0.003051733 -0.001291335 0.001029793 4 6 -0.000339674 -0.000133546 0.000441887 5 1 -0.000067915 0.000051388 0.000004795 6 1 0.000091601 -0.000331472 0.000172016 7 1 0.000057830 0.000799137 0.000042462 8 1 0.000060945 -0.000094769 -0.000334489 9 6 -0.001024124 0.000413664 0.002924928 10 6 -0.000964938 0.001237435 -0.000111835 11 1 -0.001796384 0.000283731 -0.000684833 12 1 0.000357722 0.000041384 0.000139468 13 1 -0.000803813 -0.000017334 -0.000509022 14 1 0.000345466 0.000025583 0.000265133 15 6 0.000519037 0.000069667 0.001037699 16 8 0.001409725 -0.000194273 0.001319062 17 6 0.000584421 -0.000013367 -0.000261289 18 6 -0.001443858 -0.000084330 -0.000327178 19 6 -0.000545041 -0.000020131 -0.000213548 20 1 -0.000248611 -0.000095301 -0.000048775 21 1 0.000879790 0.000647787 0.001102314 22 8 -0.001619215 0.000577213 -0.002126040 23 8 -0.000473975 -0.000177749 -0.000675287 ------------------------------------------------------------------- Cartesian Forces: Max 0.003447107 RMS 0.000970801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003046046 RMS 0.000436501 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 40 41 42 43 44 45 46 47 48 49 52 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 --- -0.04706 0.00336 0.00609 0.00823 0.01089 Eigenvalues --- 0.01312 0.01730 0.01986 0.02571 0.02617 Eigenvalues --- 0.02840 0.03002 0.03189 0.03793 0.04076 Eigenvalues --- 0.04174 0.04201 0.04479 0.04753 0.05044 Eigenvalues --- 0.05505 0.06095 0.06423 0.07294 0.07945 Eigenvalues --- 0.08522 0.08783 0.09487 0.09925 0.10355 Eigenvalues --- 0.10456 0.13078 0.13762 0.14267 0.15965 Eigenvalues --- 0.16452 0.18027 0.19460 0.21926 0.28464 Eigenvalues --- 0.30522 0.31413 0.32470 0.33974 0.36106 Eigenvalues --- 0.37331 0.37529 0.38164 0.38773 0.39612 Eigenvalues --- 0.40053 0.40372 0.40910 0.42105 0.42824 Eigenvalues --- 0.43896 0.47495 0.51481 0.56060 0.63392 Eigenvalues --- 0.76631 1.34770 1.36053 Eigenvectors required to have negative eigenvalues: R11 R7 D80 D82 D66 1 -0.53702 -0.45991 0.19348 -0.19032 -0.15429 D63 R23 D76 A43 D71 1 -0.14704 0.13486 -0.13469 0.13463 0.13460 RFO step: Lambda0=4.492276692D-06 Lambda=-1.63591159D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03740284 RMS(Int)= 0.00160981 Iteration 2 RMS(Cart)= 0.00183291 RMS(Int)= 0.00026957 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00026954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81245 0.00067 0.00000 0.00676 0.00666 2.81911 R2 2.87617 -0.00041 0.00000 -0.00103 -0.00126 2.87491 R3 2.12883 -0.00003 0.00000 -0.00086 -0.00086 2.12797 R4 2.12431 -0.00012 0.00000 -0.00083 -0.00083 2.12348 R5 2.63644 -0.00305 0.00000 -0.02256 -0.02239 2.61405 R6 2.08236 -0.00003 0.00000 0.00098 0.00098 2.08333 R7 4.14563 -0.00002 0.00000 -0.05441 -0.05436 4.09127 R8 2.81546 -0.00002 0.00000 0.00366 0.00357 2.81903 R9 2.63472 -0.00015 0.00000 -0.00055 -0.00046 2.63426 R10 2.08419 -0.00004 0.00000 -0.00204 -0.00204 2.08216 R11 4.08262 0.00070 0.00000 0.01263 0.01255 4.09517 R12 2.12896 -0.00024 0.00000 -0.00245 -0.00245 2.12651 R13 2.12469 -0.00010 0.00000 -0.00278 -0.00278 2.12192 R14 2.64216 -0.00054 0.00000 -0.00478 -0.00451 2.63765 R15 2.07732 -0.00011 0.00000 0.00131 0.00131 2.07863 R16 2.07776 -0.00001 0.00000 0.00008 0.00008 2.07784 R17 2.66511 0.00011 0.00000 -0.00140 -0.00135 2.66376 R18 2.81068 0.00002 0.00000 -0.00099 -0.00122 2.80946 R19 2.30702 0.00009 0.00000 -0.00055 -0.00055 2.30647 R20 2.66264 0.00009 0.00000 0.00212 0.00239 2.66502 R21 2.81573 -0.00068 0.00000 -0.00846 -0.00834 2.80739 R22 2.30615 0.00018 0.00000 0.00061 0.00061 2.30675 R23 2.66260 0.00032 0.00000 0.01323 0.01299 2.67559 R24 2.06495 0.00000 0.00000 0.00012 0.00012 2.06506 R25 2.06387 -0.00009 0.00000 0.00045 0.00045 2.06433 A1 1.98069 0.00013 0.00000 0.00382 0.00381 1.98450 A2 1.87134 0.00003 0.00000 0.00003 0.00002 1.87136 A3 1.92379 0.00016 0.00000 0.00054 0.00056 1.92436 A4 1.90443 0.00002 0.00000 -0.00341 -0.00338 1.90105 A5 1.92432 -0.00030 0.00000 -0.00504 -0.00506 1.91926 A6 1.85410 -0.00004 0.00000 0.00422 0.00421 1.85831 A7 2.09185 -0.00021 0.00000 -0.00831 -0.00844 2.08342 A8 2.02474 0.00013 0.00000 -0.00225 -0.00241 2.02233 A9 1.73490 0.00037 0.00000 0.00428 0.00444 1.73934 A10 2.10591 -0.00001 0.00000 0.00199 0.00195 2.10786 A11 1.60923 0.00004 0.00000 0.01805 0.01801 1.62724 A12 1.69656 -0.00016 0.00000 0.00064 0.00063 1.69719 A13 2.09307 -0.00042 0.00000 -0.01107 -0.01121 2.08187 A14 2.01615 0.00012 0.00000 0.00514 0.00456 2.02070 A15 1.74513 0.00049 0.00000 -0.00619 -0.00607 1.73906 A16 2.09123 0.00055 0.00000 0.02295 0.02287 2.11410 A17 1.62052 -0.00051 0.00000 0.00114 0.00091 1.62143 A18 1.73041 -0.00055 0.00000 -0.03483 -0.03463 1.69577 A19 1.98265 -0.00026 0.00000 -0.00337 -0.00337 1.97928 A20 1.91817 0.00017 0.00000 0.00774 0.00775 1.92593 A21 1.87000 0.00051 0.00000 0.00617 0.00617 1.87617 A22 1.92678 -0.00007 0.00000 -0.00473 -0.00475 1.92203 A23 1.84966 0.00003 0.00000 0.01585 0.01584 1.86550 A24 2.06012 0.00054 0.00000 0.00632 0.00623 2.06636 A25 2.11086 -0.00043 0.00000 -0.00458 -0.00472 2.10613 A26 2.10300 -0.00016 0.00000 -0.00534 -0.00546 2.09754 A27 2.06208 0.00013 0.00000 0.00203 0.00194 2.06402 A28 2.10649 0.00003 0.00000 0.00196 0.00198 2.10847 A29 2.10051 -0.00015 0.00000 -0.00188 -0.00190 2.09862 A30 1.90261 -0.00026 0.00000 0.00119 -0.00076 1.90184 A31 2.02271 0.00035 0.00000 0.00593 0.00611 2.02882 A32 2.35690 -0.00007 0.00000 -0.00464 -0.00445 2.35245 A33 1.88259 0.00027 0.00000 0.00507 0.00362 1.88621 A34 1.90295 -0.00014 0.00000 0.00078 -0.00016 1.90279 A35 2.02669 0.00020 0.00000 -0.00026 0.00014 2.02683 A36 2.35352 -0.00006 0.00000 -0.00039 0.00001 2.35353 A37 1.74110 0.00023 0.00000 -0.00180 -0.00150 1.73960 A38 1.86950 -0.00014 0.00000 0.00817 0.00804 1.87754 A39 1.56907 -0.00003 0.00000 0.00268 0.00261 1.57168 A40 1.86613 0.00023 0.00000 0.00076 0.00024 1.86637 A41 2.10154 -0.00021 0.00000 -0.00175 -0.00146 2.10008 A42 2.19878 -0.00006 0.00000 -0.00386 -0.00370 2.19509 A43 1.72423 0.00096 0.00000 0.02450 0.02487 1.74909 A44 1.87949 -0.00012 0.00000 -0.00687 -0.00696 1.87252 A45 1.56812 -0.00045 0.00000 -0.01201 -0.01205 1.55607 A46 1.86808 -0.00005 0.00000 -0.00057 -0.00123 1.86685 A47 2.10884 -0.00035 0.00000 -0.00684 -0.00641 2.10243 A48 2.19320 0.00024 0.00000 0.00569 0.00588 2.19907 A49 3.85265 0.00026 0.00000 0.00280 0.00280 3.85545 A50 2.11301 -0.00028 0.00000 -0.02379 -0.02381 2.08921 D1 -0.58518 -0.00023 0.00000 0.00606 0.00609 -0.57910 D2 2.92097 0.00003 0.00000 0.03028 0.03023 2.95120 D3 1.12603 -0.00002 0.00000 0.02788 0.02781 1.15384 D4 1.51904 -0.00011 0.00000 0.00417 0.00421 1.52324 D5 -1.25799 0.00015 0.00000 0.02839 0.02835 -1.22964 D6 -3.05293 0.00010 0.00000 0.02598 0.02593 -3.02701 D7 -2.75322 -0.00006 0.00000 0.00945 0.00950 -2.74372 D8 0.75294 0.00020 0.00000 0.03367 0.03364 0.78658 D9 -1.04200 0.00015 0.00000 0.03127 0.03122 -1.01079 D10 0.02529 0.00008 0.00000 -0.02337 -0.02341 0.00189 D11 -2.14307 0.00023 0.00000 -0.02066 -0.02067 -2.16374 D12 -2.06013 -0.00005 0.00000 -0.02350 -0.02352 -2.08366 D13 2.05469 0.00009 0.00000 -0.02079 -0.02079 2.03390 D14 2.19304 0.00016 0.00000 -0.02374 -0.02378 2.16926 D15 0.02468 0.00030 0.00000 -0.02103 -0.02104 0.00364 D16 0.58965 0.00018 0.00000 0.01446 0.01447 0.60412 D17 -2.69661 -0.00015 0.00000 -0.01409 -0.01411 -2.71072 D18 -2.93364 -0.00007 0.00000 -0.01193 -0.01195 -2.94559 D19 0.06328 -0.00040 0.00000 -0.04047 -0.04053 0.02275 D20 -1.19331 -0.00023 0.00000 0.00007 0.00011 -1.19320 D21 1.80361 -0.00056 0.00000 -0.02847 -0.02847 1.77513 D22 0.85209 0.00038 0.00000 0.02088 0.02037 0.87246 D23 -1.08744 0.00008 0.00000 0.01365 0.01379 -1.07365 D24 2.96756 0.00004 0.00000 0.01400 0.01381 2.98136 D25 2.95960 0.00023 0.00000 0.01688 0.01642 2.97603 D26 1.02008 -0.00007 0.00000 0.00964 0.00984 1.02992 D27 -1.20812 -0.00012 0.00000 0.01000 0.00986 -1.19826 D28 -1.20683 0.00021 0.00000 0.02206 0.02169 -1.18514 D29 3.13684 -0.00009 0.00000 0.01483 0.01510 -3.13125 D30 0.90864 -0.00014 0.00000 0.01518 0.01512 0.92376 D31 0.55065 -0.00031 0.00000 0.02244 0.02239 0.57304 D32 -1.56237 -0.00003 0.00000 0.04623 0.04620 -1.51617 D33 2.71434 -0.00032 0.00000 0.02647 0.02644 2.74078 D34 -3.01725 0.00044 0.00000 0.06974 0.06964 -2.94760 D35 1.15292 0.00072 0.00000 0.09353 0.09345 1.24637 D36 -0.85355 0.00043 0.00000 0.07377 0.07369 -0.77986 D37 -1.18044 0.00011 0.00000 0.02788 0.02795 -1.15249 D38 2.98973 0.00039 0.00000 0.05167 0.05176 3.04149 D39 0.98326 0.00010 0.00000 0.03192 0.03200 1.01526 D40 -0.59659 -0.00001 0.00000 -0.00563 -0.00567 -0.60226 D41 2.72403 -0.00003 0.00000 -0.01871 -0.01870 2.70533 D42 2.98963 -0.00068 0.00000 -0.05016 -0.05045 2.93917 D43 0.02706 -0.00070 0.00000 -0.06324 -0.06349 -0.03642 D44 1.20528 0.00018 0.00000 -0.01425 -0.01424 1.19104 D45 -1.75729 0.00016 0.00000 -0.02733 -0.02727 -1.78456 D46 -0.88456 -0.00037 0.00000 0.01160 0.01191 -0.87265 D47 1.05662 -0.00007 0.00000 0.01420 0.01402 1.07064 D48 -2.99439 -0.00017 0.00000 0.01303 0.01303 -2.98136 D49 -2.99744 0.00010 0.00000 0.02374 0.02419 -2.97325 D50 -1.05626 0.00040 0.00000 0.02634 0.02631 -1.02996 D51 1.17592 0.00029 0.00000 0.02517 0.02531 1.20123 D52 1.17710 -0.00026 0.00000 0.00534 0.00572 1.18282 D53 3.11828 0.00004 0.00000 0.00794 0.00783 3.12611 D54 -0.93273 -0.00007 0.00000 0.00678 0.00684 -0.92589 D55 0.01416 -0.00011 0.00000 -0.01477 -0.01481 -0.00065 D56 2.97736 -0.00007 0.00000 -0.00133 -0.00144 2.97592 D57 -2.98344 0.00025 0.00000 0.01359 0.01357 -2.96986 D58 -0.02024 0.00028 0.00000 0.02703 0.02694 0.00670 D59 0.06526 -0.00071 0.00000 -0.10144 -0.10149 -0.03623 D60 -3.03613 -0.00114 0.00000 -0.15254 -0.15301 3.09404 D61 -2.01194 0.00054 0.00000 0.08748 0.08741 -1.92453 D62 -0.06331 0.00077 0.00000 0.08943 0.08929 0.02598 D63 2.61120 0.00056 0.00000 0.08809 0.08792 2.69912 D64 1.07847 0.00110 0.00000 0.15296 0.15290 1.23136 D65 3.02709 0.00133 0.00000 0.15492 0.15478 -3.10131 D66 -0.58158 0.00112 0.00000 0.15358 0.15341 -0.42818 D67 -0.04308 0.00039 0.00000 0.07573 0.07574 0.03266 D68 3.09145 0.00068 0.00000 0.08999 0.09006 -3.10168 D69 1.94722 0.00009 0.00000 -0.01145 -0.01147 1.93575 D70 0.00340 0.00008 0.00000 -0.01986 -0.01971 -0.01631 D71 -2.66610 0.00015 0.00000 -0.00978 -0.00963 -2.67573 D72 -1.18542 -0.00028 0.00000 -0.02951 -0.02961 -1.21503 D73 -3.12924 -0.00029 0.00000 -0.03792 -0.03785 3.11610 D74 0.48444 -0.00022 0.00000 -0.02784 -0.02777 0.45667 D75 0.02134 0.00022 0.00000 -0.01819 -0.01825 0.00309 D76 -1.81814 -0.00079 0.00000 -0.04273 -0.04288 -1.86102 D77 1.81944 -0.00036 0.00000 -0.03687 -0.03701 1.78244 D78 1.87493 0.00052 0.00000 -0.01658 -0.01655 1.85837 D79 0.03544 -0.00049 0.00000 -0.04112 -0.04118 -0.00573 D80 -2.61016 -0.00006 0.00000 -0.03527 -0.03531 -2.64547 D81 -1.77263 0.00040 0.00000 -0.02654 -0.02646 -1.79910 D82 2.67107 -0.00061 0.00000 -0.05108 -0.05109 2.61998 D83 0.02547 -0.00018 0.00000 -0.04522 -0.04522 -0.01975 Item Value Threshold Converged? Maximum Force 0.003046 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.267056 0.001800 NO RMS Displacement 0.037260 0.001200 NO Predicted change in Energy=-9.944491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436701 0.707740 1.349648 2 6 0 1.773600 1.444453 0.096951 3 6 0 1.900178 -1.253975 -0.160202 4 6 0 1.505812 -0.805292 1.206741 5 1 0 2.172950 1.034208 2.136667 6 1 0 0.419920 1.012245 1.718608 7 1 0 2.278865 -1.193546 1.926427 8 1 0 0.526154 -1.270156 1.498308 9 6 0 2.712057 0.914571 -0.770245 10 6 0 2.781088 -0.472826 -0.906538 11 1 0 1.779601 -2.329917 -0.364745 12 1 0 1.556609 2.525332 0.101382 13 1 0 3.273505 1.566180 -1.455888 14 1 0 3.401656 -0.921575 -1.695535 15 6 0 -1.025902 1.128370 -0.222603 16 8 0 -1.594907 -0.088423 0.204744 17 6 0 -0.909746 -1.140950 -0.436820 18 6 0 0.173933 -0.571326 -1.278358 19 6 0 0.105443 0.836273 -1.141852 20 1 0 0.529916 -1.111075 -2.159337 21 1 0 0.414570 1.569702 -1.890082 22 8 0 -1.544788 2.146673 0.205780 23 8 0 -1.315625 -2.268132 -0.202754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491810 0.000000 3 C 2.518488 2.713607 0.000000 4 C 1.521337 2.522836 1.491769 0.000000 5 H 1.126074 2.118543 3.253582 2.166471 0.000000 6 H 1.123699 2.156161 3.294973 2.178213 1.802323 7 H 2.157963 3.249818 2.121574 1.125300 2.240158 8 H 2.182492 3.299853 2.153801 1.122871 2.903366 9 C 2.482591 1.383295 2.394554 2.884689 2.958900 10 C 2.879494 2.387044 1.393992 2.490544 3.449939 11 H 3.504866 3.802508 1.101829 2.206583 4.210596 12 H 2.208208 1.102453 3.803896 3.509623 2.597251 13 H 3.461473 2.162368 3.393833 3.979725 3.794821 14 H 3.973520 3.385508 2.173057 3.468567 4.474437 15 C 2.951833 2.835355 3.773778 3.491654 3.975887 16 O 3.336964 3.702455 3.702339 3.336519 4.380568 17 C 3.480652 3.764249 2.825768 2.940898 4.566964 18 C 3.183867 2.917838 2.167073 2.829198 4.270387 19 C 2.827780 2.165009 2.924696 3.189304 3.881037 20 H 4.055037 3.628817 2.427876 3.518005 5.075180 21 H 3.504794 2.410591 3.629417 4.052372 4.426439 22 O 3.502604 3.393620 4.854497 4.361443 4.334452 23 O 4.340630 4.839052 3.372197 3.476648 5.343079 6 7 8 9 10 6 H 0.000000 7 H 2.892123 0.000000 8 H 2.295468 1.805865 0.000000 9 C 3.384941 3.450196 3.833737 0.000000 10 C 3.830397 2.966034 3.391717 1.395783 0.000000 11 H 4.166430 2.605777 2.482979 3.400089 2.178372 12 H 2.489360 4.205056 4.173604 2.165490 3.391784 13 H 4.304325 4.477214 4.931532 1.099965 2.168364 14 H 4.928163 3.801742 4.311688 2.168672 1.099544 15 C 2.423260 4.575053 3.335167 3.783908 4.186259 16 O 2.750052 4.380822 2.751128 4.528415 4.531230 17 C 3.324174 3.969250 2.413136 4.177774 3.780117 18 C 3.398532 3.884398 2.884840 2.984651 2.635377 19 C 2.883070 4.272969 3.403599 2.634134 2.988008 20 H 4.422561 4.445120 3.661105 3.285507 2.654175 21 H 3.651498 5.067236 4.422492 2.638499 3.277146 22 O 2.726839 5.360784 4.199304 4.537778 5.178052 23 O 4.179070 4.313757 2.698466 5.164675 4.527857 11 12 13 14 15 11 H 0.000000 12 H 4.882667 0.000000 13 H 4.312993 2.508544 0.000000 14 H 2.526953 4.302823 2.502554 0.000000 15 C 4.455423 2.953952 4.494170 5.096575 0.000000 16 O 4.090955 4.095662 5.403410 5.410254 1.409602 17 C 2.941330 4.451313 5.085926 4.496741 2.282365 18 C 2.550588 3.661252 3.769322 3.273363 2.333064 19 C 3.664895 2.550379 3.266190 3.776456 1.486701 20 H 2.503567 4.403227 3.897411 2.915118 3.344641 21 H 4.404201 2.486647 2.891720 3.894482 2.247270 22 O 5.605079 3.126170 5.129723 6.123435 1.220531 23 O 3.100077 5.596384 6.110024 5.127802 3.408894 16 17 18 19 20 16 O 0.000000 17 C 1.410270 0.000000 18 C 2.358301 1.485604 0.000000 19 C 2.357875 2.331757 1.415860 0.000000 20 H 3.339097 2.245125 1.092784 2.237771 0.000000 21 H 3.343004 3.348644 2.239668 1.092395 2.696733 22 O 2.235658 3.409498 3.541777 2.501303 4.528918 23 O 2.234991 1.220682 2.500971 3.540998 2.927972 21 22 23 21 H 0.000000 22 O 2.926537 0.000000 23 O 4.535374 4.439585 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 -0.970712 -0.753976 1.438198 2 6 0 -1.368354 -1.359547 0.134103 3 6 0 -1.378405 1.354013 0.121781 4 6 0 -0.974460 0.767346 1.432515 5 1 0 -1.703304 -1.118062 2.212015 6 1 0 0.039200 -1.134012 1.751803 7 1 0 -1.712970 1.122060 2.203930 8 1 0 0.031464 1.161405 1.738577 9 6 0 -2.300919 -0.713713 -0.657557 10 6 0 -2.310123 0.682002 -0.667849 11 1 0 -1.213850 2.437820 0.010820 12 1 0 -1.200441 -2.444761 0.036536 13 1 0 -2.906371 -1.276062 -1.383584 14 1 0 -2.927136 1.226369 -1.397204 15 6 0 1.434787 -1.136797 -0.229236 16 8 0 2.067616 0.010871 0.289765 17 6 0 1.416686 1.145482 -0.237310 18 6 0 0.289910 0.701254 -1.097576 19 6 0 0.297665 -0.714559 -1.088857 20 1 0 -0.060780 1.333063 -1.917337 21 1 0 -0.060880 -1.363542 -1.891099 22 8 0 1.916465 -2.210975 0.092984 23 8 0 1.878246 2.228440 0.085534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212710 0.8799805 0.6739633 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5579378809 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999489 0.017993 0.002359 -0.026305 Ang= 3.66 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) = -0.501303361757E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001139592 0.001580846 0.000180767 2 6 -0.009094338 0.003741999 0.009601196 3 6 -0.002036295 0.001094490 0.001564563 4 6 0.001272461 0.000304476 -0.001564240 5 1 -0.000200749 0.000414559 0.000128364 6 1 -0.000039162 0.000199316 0.000019902 7 1 -0.000149877 -0.001695975 0.000133597 8 1 -0.000134916 -0.000024278 0.000598469 9 6 0.008406368 -0.002890519 -0.008723046 10 6 0.001343615 -0.002286332 -0.001320750 11 1 0.000860695 -0.000025146 -0.000247983 12 1 0.000072988 0.000142190 0.000369035 13 1 0.000481653 -0.000064874 -0.000323539 14 1 -0.000134911 -0.000195169 -0.000161780 15 6 0.000086899 -0.000725582 -0.000043724 16 8 -0.001143145 -0.000231661 0.000245803 17 6 -0.001226252 0.000319282 0.000718303 18 6 0.001050066 0.005391797 -0.000601705 19 6 0.001486527 -0.004928780 -0.001117882 20 1 0.000378989 0.000167464 0.000206164 21 1 -0.000473713 -0.000265657 -0.000580440 22 8 0.000196549 -0.000366954 0.000554094 23 8 0.000136139 0.000344510 0.000364830 ------------------------------------------------------------------- Cartesian Forces: Max 0.009601196 RMS 0.002517993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012273003 RMS 0.001188862 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 40 41 42 43 44 45 46 47 48 49 51 52 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 --- -0.05020 0.00186 0.00407 0.00945 0.01078 Eigenvalues --- 0.01227 0.01709 0.01986 0.02451 0.02595 Eigenvalues --- 0.02835 0.02985 0.03210 0.03898 0.04122 Eigenvalues --- 0.04190 0.04219 0.04478 0.04771 0.05042 Eigenvalues --- 0.05522 0.06099 0.06370 0.07207 0.07926 Eigenvalues --- 0.08535 0.09029 0.09470 0.09933 0.10365 Eigenvalues --- 0.10425 0.13153 0.13769 0.14326 0.15957 Eigenvalues --- 0.16530 0.18035 0.19494 0.22140 0.28645 Eigenvalues --- 0.30853 0.31479 0.32477 0.34040 0.36235 Eigenvalues --- 0.37480 0.37605 0.38340 0.39015 0.39632 Eigenvalues --- 0.40149 0.40480 0.40926 0.42121 0.43380 Eigenvalues --- 0.44589 0.48271 0.51672 0.56321 0.63444 Eigenvalues --- 0.76696 1.34775 1.36052 Eigenvectors required to have negative eigenvalues: R11 R7 D82 D80 D71 1 -0.55162 -0.44594 -0.20892 0.16840 0.14436 D76 A43 R5 D78 D4 1 -0.14245 0.14145 0.13608 0.13031 -0.12495 RFO step: Lambda0=2.995734416D-05 Lambda=-6.43948560D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858202 RMS(Int)= 0.00006491 Iteration 2 RMS(Cart)= 0.00007170 RMS(Int)= 0.00002172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81911 -0.00072 0.00000 -0.00801 -0.00803 2.81108 R2 2.87491 0.00174 0.00000 0.00218 0.00218 2.87709 R3 2.12797 0.00008 0.00000 0.00066 0.00066 2.12863 R4 2.12348 0.00010 0.00000 0.00055 0.00055 2.12403 R5 2.61405 0.01227 0.00000 0.02508 0.02510 2.63915 R6 2.08333 0.00013 0.00000 -0.00098 -0.00098 2.08236 R7 4.09127 0.00024 0.00000 0.02957 0.02958 4.12086 R8 2.81903 0.00016 0.00000 -0.00279 -0.00277 2.81626 R9 2.63426 0.00110 0.00000 -0.00022 -0.00023 2.63403 R10 2.08216 -0.00002 0.00000 0.00089 0.00089 2.08304 R11 4.09517 0.00009 0.00000 -0.00027 -0.00028 4.09489 R12 2.12651 0.00057 0.00000 0.00184 0.00184 2.12834 R13 2.12192 0.00028 0.00000 0.00160 0.00160 2.12352 R14 2.63765 0.00039 0.00000 0.00272 0.00273 2.64038 R15 2.07863 0.00041 0.00000 -0.00094 -0.00094 2.07770 R16 2.07784 0.00012 0.00000 0.00008 0.00008 2.07792 R17 2.66376 -0.00066 0.00000 0.00041 0.00041 2.66417 R18 2.80946 0.00088 0.00000 0.00139 0.00140 2.81085 R19 2.30647 -0.00020 0.00000 -0.00005 -0.00005 2.30642 R20 2.66502 -0.00092 0.00000 -0.00168 -0.00169 2.66334 R21 2.80739 0.00197 0.00000 0.00738 0.00738 2.81476 R22 2.30675 -0.00029 0.00000 -0.00042 -0.00042 2.30633 R23 2.67559 -0.00399 0.00000 -0.01488 -0.01488 2.66071 R24 2.06506 -0.00013 0.00000 -0.00003 -0.00003 2.06504 R25 2.06433 0.00009 0.00000 -0.00026 -0.00026 2.06407 A1 1.98450 -0.00088 0.00000 -0.00282 -0.00287 1.98164 A2 1.87136 0.00014 0.00000 -0.00040 -0.00039 1.87096 A3 1.92436 0.00013 0.00000 0.00004 0.00005 1.92441 A4 1.90105 0.00058 0.00000 0.00070 0.00069 1.90174 A5 1.91926 0.00030 0.00000 0.00367 0.00370 1.92296 A6 1.85831 -0.00023 0.00000 -0.00120 -0.00121 1.85709 A7 2.08342 0.00039 0.00000 0.00545 0.00544 2.08886 A8 2.02233 -0.00024 0.00000 0.00103 0.00103 2.02337 A9 1.73934 -0.00008 0.00000 0.00480 0.00481 1.74415 A10 2.10786 -0.00006 0.00000 -0.00121 -0.00130 2.10655 A11 1.62724 -0.00073 0.00000 -0.01306 -0.01304 1.61420 A12 1.69719 0.00059 0.00000 -0.00482 -0.00484 1.69235 A13 2.08187 0.00166 0.00000 0.00721 0.00720 2.08907 A14 2.02070 -0.00006 0.00000 0.00235 0.00232 2.02302 A15 1.73906 -0.00101 0.00000 0.00241 0.00242 1.74148 A16 2.11410 -0.00164 0.00000 -0.01257 -0.01256 2.10154 A17 1.62143 0.00063 0.00000 -0.00012 -0.00017 1.62126 A18 1.69577 0.00043 0.00000 0.00520 0.00521 1.70098 A19 1.97928 0.00095 0.00000 0.00206 0.00206 1.98134 A20 1.92593 -0.00095 0.00000 -0.00592 -0.00591 1.92002 A21 1.87617 -0.00110 0.00000 -0.00584 -0.00585 1.87033 A22 1.92203 0.00016 0.00000 0.00382 0.00382 1.92586 A23 1.86550 -0.00022 0.00000 -0.00780 -0.00780 1.85769 A24 2.06636 -0.00204 0.00000 -0.00690 -0.00688 2.05947 A25 2.10613 0.00142 0.00000 0.00288 0.00287 2.10901 A26 2.09754 0.00058 0.00000 0.00461 0.00460 2.10214 A27 2.06402 -0.00013 0.00000 -0.00112 -0.00114 2.06288 A28 2.10847 -0.00013 0.00000 -0.00183 -0.00183 2.10664 A29 2.09862 0.00023 0.00000 0.00214 0.00213 2.10075 A30 1.90184 0.00094 0.00000 0.00096 0.00095 1.90279 A31 2.02882 -0.00089 0.00000 -0.00233 -0.00235 2.02647 A32 2.35245 -0.00005 0.00000 0.00148 0.00147 2.35391 A33 1.88621 -0.00157 0.00000 -0.00345 -0.00347 1.88275 A34 1.90279 0.00084 0.00000 0.00067 0.00066 1.90345 A35 2.02683 -0.00072 0.00000 0.00005 0.00006 2.02689 A36 2.35353 -0.00013 0.00000 -0.00071 -0.00070 2.35283 A37 1.73960 -0.00020 0.00000 -0.00131 -0.00131 1.73829 A38 1.87754 0.00078 0.00000 -0.00059 -0.00061 1.87693 A39 1.57168 -0.00058 0.00000 0.00111 0.00112 1.57281 A40 1.86637 -0.00036 0.00000 -0.00045 -0.00044 1.86593 A41 2.10008 0.00007 0.00000 -0.00166 -0.00166 2.09841 A42 2.19509 0.00032 0.00000 0.00233 0.00233 2.19742 A43 1.74909 -0.00110 0.00000 -0.01390 -0.01387 1.73523 A44 1.87252 0.00065 0.00000 0.00114 0.00112 1.87364 A45 1.55607 0.00037 0.00000 -0.00560 -0.00557 1.55050 A46 1.86685 0.00015 0.00000 0.00268 0.00263 1.86948 A47 2.10243 0.00001 0.00000 0.00519 0.00508 2.10751 A48 2.19907 -0.00018 0.00000 0.00124 0.00121 2.20028 A49 3.85545 -0.00015 0.00000 -0.00378 -0.00378 3.85167 A50 2.08921 0.00122 0.00000 0.01386 0.01383 2.10304 D1 -0.57910 0.00017 0.00000 -0.00354 -0.00351 -0.58261 D2 2.95120 -0.00006 0.00000 -0.01727 -0.01725 2.93395 D3 1.15384 -0.00063 0.00000 -0.01460 -0.01457 1.13927 D4 1.52324 0.00046 0.00000 -0.00469 -0.00468 1.51856 D5 -1.22964 0.00023 0.00000 -0.01841 -0.01842 -1.24806 D6 -3.02701 -0.00034 0.00000 -0.01575 -0.01574 -3.04274 D7 -2.74372 0.00032 0.00000 -0.00632 -0.00631 -2.75003 D8 0.78658 0.00009 0.00000 -0.02005 -0.02005 0.76653 D9 -1.01079 -0.00047 0.00000 -0.01738 -0.01737 -1.02815 D10 0.00189 0.00016 0.00000 0.01037 0.01036 0.01225 D11 -2.16374 -0.00002 0.00000 0.00838 0.00837 -2.15537 D12 -2.08366 0.00014 0.00000 0.01220 0.01222 -2.07144 D13 2.03390 -0.00004 0.00000 0.01022 0.01023 2.04413 D14 2.16926 -0.00008 0.00000 0.01119 0.01119 2.18045 D15 0.00364 -0.00026 0.00000 0.00920 0.00920 0.01284 D16 0.60412 0.00004 0.00000 -0.00586 -0.00585 0.59827 D17 -2.71072 -0.00017 0.00000 -0.00155 -0.00156 -2.71229 D18 -2.94559 0.00025 0.00000 0.00917 0.00918 -2.93641 D19 0.02275 0.00004 0.00000 0.01348 0.01347 0.03622 D20 -1.19320 0.00049 0.00000 -0.00475 -0.00470 -1.19790 D21 1.77513 0.00028 0.00000 -0.00044 -0.00041 1.77472 D22 0.87246 0.00001 0.00000 0.00166 0.00166 0.87411 D23 -1.07365 0.00009 0.00000 0.00401 0.00403 -1.06962 D24 2.98136 0.00000 0.00000 0.00457 0.00461 2.98597 D25 2.97603 0.00023 0.00000 0.00505 0.00501 2.98104 D26 1.02992 0.00031 0.00000 0.00739 0.00738 1.03730 D27 -1.19826 0.00022 0.00000 0.00796 0.00796 -1.19029 D28 -1.18514 0.00013 0.00000 0.00072 0.00073 -1.18441 D29 -3.13125 0.00021 0.00000 0.00306 0.00310 -3.12815 D30 0.92376 0.00011 0.00000 0.00363 0.00368 0.92745 D31 0.57304 0.00103 0.00000 -0.00710 -0.00713 0.56591 D32 -1.51617 -0.00020 0.00000 -0.02096 -0.02097 -1.53713 D33 2.74078 0.00060 0.00000 -0.01042 -0.01043 2.73036 D34 -2.94760 0.00052 0.00000 -0.01817 -0.01822 -2.96583 D35 1.24637 -0.00070 0.00000 -0.03203 -0.03206 1.21432 D36 -0.77986 0.00009 0.00000 -0.02149 -0.02152 -0.80138 D37 -1.15249 0.00046 0.00000 -0.01026 -0.01027 -1.16276 D38 3.04149 -0.00077 0.00000 -0.02411 -0.02411 3.01739 D39 1.01526 0.00003 0.00000 -0.01358 -0.01357 1.00169 D40 -0.60226 -0.00004 0.00000 0.00073 0.00070 -0.60156 D41 2.70533 0.00014 0.00000 0.00610 0.00608 2.71141 D42 2.93917 0.00010 0.00000 0.00879 0.00873 2.94791 D43 -0.03642 0.00027 0.00000 0.01416 0.01412 -0.02231 D44 1.19104 -0.00054 0.00000 0.00474 0.00472 1.19576 D45 -1.78456 -0.00036 0.00000 0.01011 0.01010 -1.77446 D46 -0.87265 0.00022 0.00000 0.00260 0.00259 -0.87006 D47 1.07064 -0.00002 0.00000 0.00140 0.00139 1.07203 D48 -2.98136 0.00028 0.00000 0.00421 0.00420 -2.97715 D49 -2.97325 -0.00147 0.00000 -0.00515 -0.00515 -2.97840 D50 -1.02996 -0.00171 0.00000 -0.00635 -0.00635 -1.03631 D51 1.20123 -0.00140 0.00000 -0.00355 -0.00354 1.19769 D52 1.18282 0.00003 0.00000 0.00694 0.00694 1.18976 D53 3.12611 -0.00021 0.00000 0.00574 0.00574 3.13185 D54 -0.92589 0.00009 0.00000 0.00855 0.00855 -0.91734 D55 -0.00065 0.00001 0.00000 0.00767 0.00767 0.00702 D56 2.97592 -0.00021 0.00000 0.00195 0.00191 2.97783 D57 -2.96986 0.00013 0.00000 0.00356 0.00357 -2.96629 D58 0.00670 -0.00009 0.00000 -0.00217 -0.00219 0.00452 D59 -0.03623 0.00009 0.00000 0.01184 0.01183 -0.02440 D60 3.09404 0.00011 0.00000 0.01929 0.01926 3.11331 D61 -1.92453 -0.00043 0.00000 -0.00957 -0.00958 -1.93411 D62 0.02598 -0.00012 0.00000 -0.01304 -0.01308 0.01291 D63 2.69912 -0.00020 0.00000 0.00428 0.00431 2.70343 D64 1.23136 -0.00046 0.00000 -0.01894 -0.01896 1.21240 D65 -3.10131 -0.00014 0.00000 -0.02242 -0.02246 -3.12377 D66 -0.42818 -0.00023 0.00000 -0.00510 -0.00507 -0.43324 D67 0.03266 0.00000 0.00000 -0.00621 -0.00623 0.02643 D68 -3.10168 -0.00008 0.00000 -0.00838 -0.00839 -3.11007 D69 1.93575 0.00055 0.00000 -0.00339 -0.00340 1.93235 D70 -0.01631 -0.00011 0.00000 -0.00209 -0.00207 -0.01838 D71 -2.67573 -0.00024 0.00000 -0.00325 -0.00324 -2.67898 D72 -1.21503 0.00065 0.00000 -0.00063 -0.00065 -1.21568 D73 3.11610 -0.00001 0.00000 0.00067 0.00068 3.11677 D74 0.45667 -0.00014 0.00000 -0.00049 -0.00049 0.45618 D75 0.00309 -0.00071 0.00000 -0.00319 -0.00317 -0.00008 D76 -1.86102 0.00020 0.00000 0.01087 0.01088 -1.85014 D77 1.78244 0.00022 0.00000 -0.00909 -0.00908 1.77336 D78 1.85837 -0.00077 0.00000 -0.00509 -0.00509 1.85329 D79 -0.00573 0.00014 0.00000 0.00897 0.00897 0.00323 D80 -2.64547 0.00016 0.00000 -0.01099 -0.01099 -2.65646 D81 -1.79910 -0.00073 0.00000 -0.00533 -0.00532 -1.80442 D82 2.61998 0.00017 0.00000 0.00873 0.00873 2.62871 D83 -0.01975 0.00020 0.00000 -0.01124 -0.01123 -0.03098 Item Value Threshold Converged? Maximum Force 0.012273 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.032091 0.001800 NO RMS Displacement 0.008598 0.001200 NO Predicted change in Energy=-3.109771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439296 0.713793 1.356679 2 6 0 1.772598 1.448449 0.106868 3 6 0 1.898755 -1.247071 -0.157917 4 6 0 1.500693 -0.800066 1.206903 5 1 0 2.182621 1.034558 2.139881 6 1 0 0.427122 1.025398 1.733180 7 1 0 2.263511 -1.210527 1.926706 8 1 0 0.514491 -1.255249 1.494926 9 6 0 2.714711 0.917737 -0.776984 10 6 0 2.780936 -0.471707 -0.908545 11 1 0 1.790241 -2.324758 -0.362557 12 1 0 1.546265 2.526891 0.106918 13 1 0 3.271996 1.569651 -1.464932 14 1 0 3.394877 -0.926515 -1.699314 15 6 0 -1.022718 1.122321 -0.224058 16 8 0 -1.598843 -0.092624 0.199708 17 6 0 -0.911903 -1.143614 -0.440509 18 6 0 0.174732 -0.571961 -1.283763 19 6 0 0.102792 0.827893 -1.150890 20 1 0 0.532924 -1.114731 -2.161969 21 1 0 0.419795 1.561626 -1.895320 22 8 0 -1.528694 2.140388 0.219969 23 8 0 -1.314605 -2.271328 -0.204684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487561 0.000000 3 C 2.519939 2.711431 0.000000 4 C 1.522489 2.517902 1.490303 0.000000 5 H 1.126423 2.114844 3.250584 2.168253 0.000000 6 H 1.123987 2.152712 3.302434 2.182165 1.802018 7 H 2.169625 3.259289 2.116610 1.126272 2.256634 8 H 2.179794 3.289304 2.155956 1.123718 2.905485 9 C 2.494152 1.396577 2.394874 2.891452 2.967300 10 C 2.887326 2.394747 1.393871 2.494387 3.452495 11 H 3.508807 3.802337 1.102298 2.207199 4.207275 12 H 2.204693 1.101936 3.799629 3.504381 2.600951 13 H 3.471710 2.175647 3.395291 3.986449 3.803649 14 H 3.981709 3.396254 2.171875 3.471314 4.478259 15 C 2.954172 2.833665 3.762100 3.480061 3.983730 16 O 3.349504 3.708118 3.700518 3.334972 4.397076 17 C 3.493992 3.771599 2.826722 2.941532 4.580276 18 C 3.197533 2.927301 2.166924 2.830834 4.281806 19 C 2.843793 2.180664 2.918382 3.188034 3.898406 20 H 4.067664 3.640647 2.428833 3.519217 5.083981 21 H 3.511936 2.419017 3.618656 4.045950 4.434885 22 O 3.483711 3.374922 4.833744 4.335607 4.322358 23 O 4.351180 4.844030 3.372976 3.476074 5.353173 6 7 8 9 10 6 H 0.000000 7 H 2.899852 0.000000 8 H 2.294723 1.802084 0.000000 9 C 3.397878 3.470307 3.837240 0.000000 10 C 3.841937 2.975270 3.395200 1.397229 0.000000 11 H 4.180162 2.589637 2.494319 3.397083 2.171032 12 H 2.480261 4.218337 4.158811 2.176218 3.398113 13 H 4.314794 4.499960 4.934030 1.099469 2.172061 14 H 4.939591 3.809026 4.313683 2.171310 1.099586 15 C 2.437665 4.568071 3.312213 3.783643 4.180578 16 O 2.775976 4.376073 2.737785 4.536684 4.533696 17 C 3.350004 3.961243 2.406859 4.185058 3.782536 18 C 3.423040 3.883025 2.881567 2.987896 2.634984 19 C 2.908962 4.277320 3.392539 2.640075 2.986662 20 H 4.445620 4.440875 3.659640 3.287751 2.652944 21 H 3.667916 5.068728 4.408800 2.632851 3.268509 22 O 2.712604 5.340637 4.162988 4.527170 5.164251 23 O 4.202063 4.297795 2.695678 5.170401 4.528522 11 12 13 14 15 11 H 0.000000 12 H 4.880413 0.000000 13 H 4.310134 2.522929 0.000000 14 H 2.513337 4.313451 2.510156 0.000000 15 C 4.451323 2.946529 4.492710 5.088148 0.000000 16 O 4.096884 4.094163 5.409183 5.407301 1.409820 17 C 2.950044 4.451390 5.090802 4.492224 2.278946 18 C 2.555541 3.663057 3.769930 3.266149 2.329690 19 C 3.661716 2.559743 3.269967 3.770483 1.487440 20 H 2.506570 4.408641 3.897984 2.905210 3.343639 21 H 4.396756 2.491912 2.884502 3.883346 2.250988 22 O 5.593942 3.101215 5.119693 6.109917 1.220504 23 O 3.109316 5.595049 6.113776 5.120709 3.406234 16 17 18 19 20 16 O 0.000000 17 C 1.409378 0.000000 18 C 2.361360 1.489509 0.000000 19 C 2.359455 2.328323 1.407986 0.000000 20 H 3.341654 2.247617 1.092770 2.231834 0.000000 21 H 3.346728 3.347867 2.232992 1.092259 2.691985 22 O 2.234205 3.406072 3.538319 2.502726 4.529867 23 O 2.234071 1.220459 2.504073 3.536876 2.929513 21 22 23 21 H 0.000000 22 O 2.933602 0.000000 23 O 4.534085 4.437273 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 -0.979317 -0.761305 1.439970 2 6 0 -1.380290 -1.352009 0.134931 3 6 0 -1.362565 1.359364 0.133839 4 6 0 -0.959948 0.761059 1.438037 5 1 0 -1.721859 -1.116931 2.208728 6 1 0 0.022064 -1.161370 1.757037 7 1 0 -1.682793 1.139357 2.214485 8 1 0 0.056083 1.133047 1.741434 9 6 0 -2.310755 -0.688490 -0.667817 10 6 0 -2.302705 0.708709 -0.663446 11 1 0 -1.198985 2.444575 0.030783 12 1 0 -1.214166 -2.435812 0.025210 13 1 0 -2.918351 -1.239802 -1.399742 14 1 0 -2.907742 1.270311 -1.389821 15 6 0 1.420844 -1.143995 -0.239290 16 8 0 2.072653 -0.008393 0.283344 17 6 0 1.431124 1.134922 -0.233972 18 6 0 0.296153 0.706593 -1.098273 19 6 0 0.293258 -0.701384 -1.102495 20 1 0 -0.050639 1.350559 -1.910177 21 1 0 -0.080264 -1.341259 -1.905035 22 8 0 1.879237 -2.225877 0.090917 23 8 0 1.900842 2.211338 0.098013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198118 0.8797675 0.6749788 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4834616672 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003109 -0.000305 0.004897 Ang= -0.67 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) = -0.503691152151E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016984 -0.000717228 0.000726130 2 6 0.002598246 -0.000630497 -0.003156955 3 6 0.000361465 -0.000097463 0.000582245 4 6 0.000303263 0.000060399 -0.000346245 5 1 -0.000225419 0.000197279 0.000206073 6 1 -0.000071164 -0.000256748 -0.000119516 7 1 -0.000247595 -0.000058144 0.000143623 8 1 0.000083435 -0.000155104 0.000084611 9 6 -0.002400458 0.001402949 0.002403793 10 6 -0.000009607 -0.000003690 -0.000298917 11 1 -0.000061208 -0.000001242 0.000157658 12 1 0.000558977 0.000169650 -0.000001277 13 1 -0.000148409 -0.000050214 0.000137678 14 1 -0.000003713 0.000078011 -0.000042517 15 6 0.000205341 0.000177943 0.000203821 16 8 -0.000185039 0.000018679 -0.000295198 17 6 0.000216791 -0.000196248 -0.000117653 18 6 -0.001682465 -0.000826805 -0.000679872 19 6 0.000508934 0.000903086 0.000026209 20 1 0.000557702 -0.000163728 0.000318788 21 1 -0.000547579 0.000153280 -0.000193937 22 8 0.000068986 0.000014662 0.000137784 23 8 0.000102534 -0.000018826 0.000123673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003156955 RMS 0.000756139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003312915 RMS 0.000329025 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 40 41 42 43 44 45 46 47 48 49 51 52 54 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 --- -0.05011 -0.00224 0.00519 0.00871 0.01095 Eigenvalues --- 0.01263 0.01692 0.02010 0.02419 0.02583 Eigenvalues --- 0.02840 0.02982 0.03239 0.03923 0.04126 Eigenvalues --- 0.04192 0.04233 0.04479 0.04757 0.05041 Eigenvalues --- 0.05515 0.06092 0.06357 0.07150 0.07903 Eigenvalues --- 0.08543 0.09134 0.09455 0.09931 0.10360 Eigenvalues --- 0.10429 0.13166 0.13773 0.14389 0.15920 Eigenvalues --- 0.16531 0.18027 0.19495 0.22267 0.28724 Eigenvalues --- 0.30946 0.31562 0.32500 0.34087 0.36268 Eigenvalues --- 0.37502 0.37655 0.38369 0.39089 0.39639 Eigenvalues --- 0.40200 0.40542 0.40968 0.42133 0.43507 Eigenvalues --- 0.45152 0.49008 0.51834 0.56420 0.63481 Eigenvalues --- 0.76657 1.34775 1.36054 Eigenvectors required to have negative eigenvalues: R11 R7 D80 D82 D63 1 -0.49646 -0.49238 0.20643 -0.17377 -0.15618 D66 A43 D76 R5 D78 1 -0.15443 0.14575 -0.14132 0.13456 0.12380 RFO step: Lambda0=1.669795325D-05 Lambda=-2.26609952D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05487156 RMS(Int)= 0.00249906 Iteration 2 RMS(Cart)= 0.00271436 RMS(Int)= 0.00063604 Iteration 3 RMS(Cart)= 0.00000762 RMS(Int)= 0.00063599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81108 0.00115 0.00000 -0.01267 -0.01224 2.79884 R2 2.87709 -0.00020 0.00000 0.00553 0.00628 2.88337 R3 2.12863 0.00005 0.00000 -0.00197 -0.00197 2.12666 R4 2.12403 -0.00005 0.00000 0.00103 0.00103 2.12506 R5 2.63915 -0.00331 0.00000 0.02550 0.02524 2.66438 R6 2.08236 0.00005 0.00000 0.00035 0.00035 2.08271 R7 4.12086 0.00035 0.00000 -0.06070 -0.06082 4.06004 R8 2.81626 -0.00037 0.00000 0.00187 0.00205 2.81832 R9 2.63403 0.00012 0.00000 -0.01267 -0.01264 2.62139 R10 2.08304 -0.00002 0.00000 -0.00165 -0.00165 2.08139 R11 4.09489 0.00043 0.00000 0.13900 0.13880 4.23370 R12 2.12834 -0.00005 0.00000 -0.00025 -0.00025 2.12810 R13 2.12352 0.00001 0.00000 -0.00585 -0.00585 2.11767 R14 2.64038 0.00046 0.00000 0.00679 0.00654 2.64692 R15 2.07770 -0.00019 0.00000 0.00044 0.00044 2.07814 R16 2.07792 0.00000 0.00000 0.00048 0.00048 2.07840 R17 2.66417 0.00024 0.00000 -0.00325 -0.00382 2.66035 R18 2.81085 -0.00004 0.00000 0.00875 0.00888 2.81973 R19 2.30642 0.00003 0.00000 -0.00060 -0.00060 2.30582 R20 2.66334 0.00021 0.00000 0.00282 0.00234 2.66568 R21 2.81476 -0.00028 0.00000 -0.00596 -0.00570 2.80907 R22 2.30633 0.00001 0.00000 0.00005 0.00005 2.30639 R23 2.66071 0.00081 0.00000 -0.01621 -0.01606 2.64464 R24 2.06504 0.00001 0.00000 -0.00198 -0.00198 2.06306 R25 2.06407 0.00008 0.00000 0.00241 0.00241 2.06648 A1 1.98164 0.00005 0.00000 0.00773 0.00611 1.98774 A2 1.87096 0.00000 0.00000 0.01170 0.01196 1.88292 A3 1.92441 0.00009 0.00000 0.00313 0.00374 1.92815 A4 1.90174 0.00000 0.00000 0.00111 0.00127 1.90301 A5 1.92296 -0.00010 0.00000 -0.01665 -0.01597 1.90699 A6 1.85709 -0.00004 0.00000 -0.00718 -0.00744 1.84966 A7 2.08886 -0.00002 0.00000 0.00498 0.00406 2.09292 A8 2.02337 0.00011 0.00000 -0.00671 -0.00630 2.01706 A9 1.74415 -0.00012 0.00000 -0.00354 -0.00395 1.74020 A10 2.10655 -0.00013 0.00000 -0.01664 -0.01741 2.08914 A11 1.61420 0.00020 0.00000 0.02066 0.02121 1.63540 A12 1.69235 0.00000 0.00000 0.03063 0.03068 1.72303 A13 2.08907 -0.00014 0.00000 -0.00455 -0.00574 2.08333 A14 2.02302 -0.00017 0.00000 0.01646 0.01656 2.03958 A15 1.74148 0.00028 0.00000 0.01580 0.01492 1.75641 A16 2.10154 0.00032 0.00000 0.02230 0.01924 2.12078 A17 1.62126 -0.00021 0.00000 -0.03772 -0.03674 1.58451 A18 1.70098 -0.00009 0.00000 -0.06425 -0.06384 1.63714 A19 1.98134 -0.00017 0.00000 -0.00360 -0.00495 1.97638 A20 1.92002 0.00024 0.00000 0.01108 0.01187 1.93188 A21 1.87033 0.00026 0.00000 -0.01406 -0.01343 1.85690 A22 1.92586 -0.00008 0.00000 0.00147 0.00169 1.92755 A23 1.85769 -0.00016 0.00000 0.03558 0.03538 1.89307 A24 2.05947 0.00055 0.00000 -0.00114 -0.00133 2.05814 A25 2.10901 -0.00037 0.00000 -0.00016 -0.00016 2.10885 A26 2.10214 -0.00017 0.00000 -0.00153 -0.00150 2.10064 A27 2.06288 -0.00018 0.00000 0.00012 0.00027 2.06315 A28 2.10664 0.00018 0.00000 0.00544 0.00537 2.11202 A29 2.10075 0.00001 0.00000 -0.00447 -0.00458 2.09617 A30 1.90279 -0.00013 0.00000 0.00088 0.00108 1.90387 A31 2.02647 0.00005 0.00000 0.00574 0.00559 2.03206 A32 2.35391 0.00009 0.00000 -0.00667 -0.00682 2.34709 A33 1.88275 0.00029 0.00000 -0.00316 -0.00366 1.87909 A34 1.90345 -0.00019 0.00000 -0.00112 -0.00067 1.90277 A35 2.02689 0.00010 0.00000 -0.00341 -0.00365 2.02324 A36 2.35283 0.00009 0.00000 0.00457 0.00433 2.35717 A37 1.73829 -0.00010 0.00000 -0.04729 -0.04661 1.69168 A38 1.87693 -0.00018 0.00000 0.00633 0.00563 1.88256 A39 1.57281 0.00001 0.00000 -0.05353 -0.05263 1.52018 A40 1.86593 0.00016 0.00000 0.00781 0.00679 1.87272 A41 2.09841 0.00004 0.00000 0.02749 0.02413 2.12254 A42 2.19742 -0.00006 0.00000 0.01494 0.01410 2.21152 A43 1.73523 0.00013 0.00000 0.01909 0.01909 1.75431 A44 1.87364 -0.00013 0.00000 -0.00535 -0.00583 1.86781 A45 1.55050 0.00006 0.00000 0.05209 0.05290 1.60340 A46 1.86948 -0.00012 0.00000 -0.00398 -0.00427 1.86522 A47 2.10751 -0.00003 0.00000 -0.01717 -0.01906 2.08845 A48 2.20028 0.00013 0.00000 -0.01284 -0.01337 2.18691 A49 3.85167 0.00010 0.00000 -0.01766 -0.01839 3.83328 A50 2.10304 -0.00005 0.00000 -0.04820 -0.04861 2.05443 D1 -0.58261 0.00005 0.00000 0.08011 0.08032 -0.50230 D2 2.93395 0.00018 0.00000 0.13504 0.13536 3.06931 D3 1.13927 0.00021 0.00000 0.10368 0.10410 1.24337 D4 1.51856 0.00007 0.00000 0.09429 0.09413 1.61269 D5 -1.24806 0.00021 0.00000 0.14921 0.14917 -1.09889 D6 -3.04274 0.00023 0.00000 0.11786 0.11792 -2.92483 D7 -2.75003 0.00007 0.00000 0.09390 0.09396 -2.65607 D8 0.76653 0.00020 0.00000 0.14883 0.14901 0.91554 D9 -1.02815 0.00023 0.00000 0.11747 0.11775 -0.91040 D10 0.01225 -0.00012 0.00000 -0.10296 -0.10328 -0.09103 D11 -2.15537 -0.00008 0.00000 -0.11082 -0.11106 -2.26642 D12 -2.07144 -0.00015 0.00000 -0.12347 -0.12335 -2.19479 D13 2.04413 -0.00011 0.00000 -0.13133 -0.13113 1.91300 D14 2.18045 -0.00004 0.00000 -0.10604 -0.10626 2.07419 D15 0.01284 0.00000 0.00000 -0.11389 -0.11404 -0.10120 D16 0.59827 -0.00009 0.00000 -0.00748 -0.00769 0.59059 D17 -2.71229 -0.00004 0.00000 -0.02647 -0.02671 -2.73900 D18 -2.93641 -0.00018 0.00000 -0.06260 -0.06234 -2.99874 D19 0.03622 -0.00013 0.00000 -0.08159 -0.08136 -0.04514 D20 -1.19790 -0.00007 0.00000 -0.01652 -0.01659 -1.21449 D21 1.77472 -0.00002 0.00000 -0.03551 -0.03561 1.73911 D22 0.87411 -0.00006 0.00000 -0.02891 -0.02826 0.84585 D23 -1.06962 0.00006 0.00000 -0.03061 -0.02945 -1.09907 D24 2.98597 -0.00007 0.00000 -0.03546 -0.03458 2.95139 D25 2.98104 -0.00006 0.00000 -0.01961 -0.01977 2.96126 D26 1.03730 0.00006 0.00000 -0.02130 -0.02096 1.01634 D27 -1.19029 -0.00007 0.00000 -0.02616 -0.02609 -1.21639 D28 -1.18441 -0.00015 0.00000 -0.02916 -0.02895 -1.21337 D29 -3.12815 -0.00003 0.00000 -0.03086 -0.03015 3.12489 D30 0.92745 -0.00016 0.00000 -0.03571 -0.03527 0.89217 D31 0.56591 -0.00023 0.00000 0.07651 0.07615 0.64206 D32 -1.53713 -0.00018 0.00000 0.12471 0.12476 -1.41237 D33 2.73036 -0.00009 0.00000 0.08960 0.08944 2.81980 D34 -2.96583 -0.00011 0.00000 0.17322 0.17278 -2.79305 D35 1.21432 -0.00007 0.00000 0.22142 0.22138 1.43570 D36 -0.80138 0.00002 0.00000 0.18631 0.18607 -0.61531 D37 -1.16276 -0.00011 0.00000 0.11272 0.11205 -1.05071 D38 3.01739 -0.00006 0.00000 0.16091 0.16066 -3.10514 D39 1.00169 0.00003 0.00000 0.12580 0.12534 1.12703 D40 -0.60156 0.00004 0.00000 -0.00227 -0.00200 -0.60356 D41 2.71141 -0.00005 0.00000 -0.00902 -0.00871 2.70270 D42 2.94791 0.00004 0.00000 -0.10170 -0.10229 2.84562 D43 -0.02231 -0.00005 0.00000 -0.10845 -0.10900 -0.13131 D44 1.19576 0.00022 0.00000 -0.00719 -0.00722 1.18854 D45 -1.77446 0.00013 0.00000 -0.01395 -0.01394 -1.78839 D46 -0.87006 0.00015 0.00000 -0.03092 -0.03138 -0.90144 D47 1.07203 0.00023 0.00000 -0.03962 -0.04098 1.03105 D48 -2.97715 0.00013 0.00000 -0.04350 -0.04492 -3.02208 D49 -2.97840 0.00030 0.00000 -0.02009 -0.01926 -2.99766 D50 -1.03631 0.00037 0.00000 -0.02879 -0.02885 -1.06516 D51 1.19769 0.00027 0.00000 -0.03267 -0.03280 1.16489 D52 1.18976 0.00002 0.00000 -0.02698 -0.02750 1.16226 D53 3.13185 0.00009 0.00000 -0.03568 -0.03709 3.09476 D54 -0.91734 -0.00001 0.00000 -0.03955 -0.04104 -0.95837 D55 0.00702 -0.00011 0.00000 -0.03112 -0.03117 -0.02415 D56 2.97783 -0.00001 0.00000 -0.02338 -0.02350 2.95433 D57 -2.96629 -0.00014 0.00000 -0.01235 -0.01237 -2.97867 D58 0.00452 -0.00004 0.00000 -0.00461 -0.00471 -0.00019 D59 -0.02440 0.00016 0.00000 -0.00509 -0.00472 -0.02913 D60 3.11331 0.00014 0.00000 -0.01769 -0.01735 3.09595 D61 -1.93411 0.00002 0.00000 0.03165 0.03204 -1.90207 D62 0.01291 -0.00011 0.00000 0.03221 0.03196 0.04487 D63 2.70343 -0.00012 0.00000 -0.03795 -0.03746 2.66597 D64 1.21240 0.00005 0.00000 0.04758 0.04784 1.26025 D65 -3.12377 -0.00008 0.00000 0.04813 0.04776 -3.07600 D66 -0.43324 -0.00009 0.00000 -0.02203 -0.02166 -0.45490 D67 0.02643 -0.00016 0.00000 -0.02267 -0.02292 0.00352 D68 -3.11007 -0.00022 0.00000 -0.02882 -0.02921 -3.13928 D69 1.93235 -0.00010 0.00000 0.03343 0.03313 1.96549 D70 -0.01838 0.00009 0.00000 0.04285 0.04324 0.02486 D71 -2.67898 -0.00014 0.00000 -0.05194 -0.05301 -2.73198 D72 -1.21568 -0.00002 0.00000 0.04118 0.04110 -1.17457 D73 3.11677 0.00017 0.00000 0.05059 0.05121 -3.11520 D74 0.45618 -0.00006 0.00000 -0.04419 -0.04503 0.41114 D75 -0.00008 0.00017 0.00000 0.02065 0.02025 0.02017 D76 -1.85014 0.00013 0.00000 0.00302 0.00294 -1.84719 D77 1.77336 0.00020 0.00000 0.07922 0.07906 1.85242 D78 1.85329 0.00005 0.00000 -0.02672 -0.02709 1.82619 D79 0.00323 0.00001 0.00000 -0.04436 -0.04440 -0.04117 D80 -2.65646 0.00008 0.00000 0.03185 0.03172 -2.62473 D81 -1.80442 0.00034 0.00000 0.07929 0.07891 -1.72551 D82 2.62871 0.00030 0.00000 0.06165 0.06160 2.69031 D83 -0.03098 0.00037 0.00000 0.13786 0.13772 0.10675 Item Value Threshold Converged? Maximum Force 0.003313 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.256402 0.001800 NO RMS Displacement 0.055027 0.001200 NO Predicted change in Energy=-8.400281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398746 0.696153 1.340147 2 6 0 1.761243 1.423533 0.101954 3 6 0 1.913226 -1.278530 -0.137683 4 6 0 1.548551 -0.818524 1.233320 5 1 0 2.060662 1.072918 2.168640 6 1 0 0.345977 0.944024 1.648061 7 1 0 2.399193 -1.120572 1.906647 8 1 0 0.617633 -1.334176 1.584446 9 6 0 2.720628 0.880711 -0.777153 10 6 0 2.779756 -0.512965 -0.904042 11 1 0 1.711220 -2.334137 -0.378558 12 1 0 1.595829 2.512938 0.124512 13 1 0 3.277376 1.526173 -1.471962 14 1 0 3.384695 -0.969093 -1.701316 15 6 0 -1.037308 1.147184 -0.220901 16 8 0 -1.601506 -0.073131 0.196718 17 6 0 -0.898912 -1.112470 -0.448244 18 6 0 0.159549 -0.520894 -1.308106 19 6 0 0.101387 0.867694 -1.143793 20 1 0 0.568799 -1.060128 -2.164613 21 1 0 0.377122 1.605846 -1.902025 22 8 0 -1.561693 2.162529 0.206829 23 8 0 -1.270579 -2.246528 -0.192580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481082 0.000000 3 C 2.519532 2.716922 0.000000 4 C 1.525811 2.520326 1.491390 0.000000 5 H 1.125382 2.117491 3.296994 2.171320 0.000000 6 H 1.124532 2.150198 3.253443 2.173653 1.796597 7 H 2.149956 3.183766 2.107226 1.126142 2.234870 8 H 2.189076 3.333254 2.155780 1.120623 2.866656 9 C 2.502877 1.409931 2.392309 2.881521 3.024929 10 C 2.899231 2.408199 1.387180 2.485467 3.531783 11 H 3.497748 3.788598 1.101424 2.218490 4.268296 12 H 2.194839 1.102122 3.813753 3.511457 2.543263 13 H 3.482260 2.187785 3.392280 3.975549 3.865205 14 H 3.995939 3.407644 2.169313 3.464994 4.571589 15 C 2.928252 2.830635 3.820558 3.558853 3.913162 16 O 3.301627 3.681992 3.730704 3.398973 4.314322 17 C 3.427636 3.716242 2.834104 2.983980 4.514762 18 C 3.167026 2.886952 2.240376 2.911487 4.271092 19 C 2.807583 2.148480 2.983503 3.253964 3.853970 20 H 4.007078 3.567607 2.442054 3.544606 5.054960 21 H 3.518940 2.442328 3.713778 4.132821 4.437187 22 O 3.492687 3.405733 4.902513 4.428767 4.261151 23 O 4.258393 4.769490 3.328159 3.466970 5.262247 6 7 8 9 10 6 H 0.000000 7 H 2.923204 0.000000 8 H 2.295221 1.823019 0.000000 9 C 3.394796 3.363219 3.860759 0.000000 10 C 3.815668 2.900687 3.397313 1.400689 0.000000 11 H 4.088693 2.677352 2.459520 3.393086 2.175906 12 H 2.518894 4.125990 4.229487 2.177690 3.408180 13 H 4.320479 4.380806 4.959582 1.099704 2.174452 14 H 4.910412 3.743201 4.311165 2.171828 1.099841 15 C 2.334046 4.634514 3.486439 3.808216 4.218146 16 O 2.633190 4.475108 2.905271 4.532007 4.538787 17 C 3.189578 4.052540 2.545759 4.145120 3.754964 18 C 3.304492 3.963617 3.039429 2.967412 2.651191 19 C 2.803587 4.305613 3.543731 2.644809 3.022807 20 H 4.313091 4.464208 3.759379 3.212829 2.603221 21 H 3.611384 5.101776 4.566953 2.698737 3.355292 22 O 2.683488 5.418188 4.344449 4.577068 5.219242 23 O 4.022540 4.375130 2.748736 5.104026 4.462805 11 12 13 14 15 11 H 0.000000 12 H 4.874477 0.000000 13 H 4.307014 2.519927 0.000000 14 H 2.532499 4.319516 2.508081 0.000000 15 C 4.438339 2.986303 4.508357 5.120973 0.000000 16 O 4.051820 4.112897 5.398681 5.409943 1.407797 17 C 2.882727 4.437946 5.044979 4.465427 2.275274 18 C 2.561170 3.649579 3.733386 3.279796 2.323137 19 C 3.664542 2.559059 3.260091 3.803252 1.492136 20 H 2.473502 4.365969 3.808557 2.855206 3.351093 21 H 4.429925 2.532768 2.933049 3.964353 2.244362 22 O 5.592374 3.177972 5.161383 6.157502 1.220188 23 O 2.988877 5.565012 6.045989 5.057637 3.401837 16 17 18 19 20 16 O 0.000000 17 C 1.410617 0.000000 18 C 2.359302 1.486495 0.000000 19 C 2.362619 2.324959 1.399485 0.000000 20 H 3.355633 2.258947 1.091724 2.230929 0.000000 21 H 3.337463 3.336314 2.218807 1.093533 2.685724 22 O 2.236038 3.404999 3.529655 2.503321 4.533018 23 O 2.232649 1.220487 2.503493 3.533479 2.946145 21 22 23 21 H 0.000000 22 O 2.918247 0.000000 23 O 4.525252 4.436673 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 -0.891805 -0.780846 1.432245 2 6 0 -1.270988 -1.414594 0.148428 3 6 0 -1.469999 1.294941 0.126549 4 6 0 -1.067325 0.734746 1.448774 5 1 0 -1.528904 -1.232970 2.242291 6 1 0 0.171363 -1.034091 1.697038 7 1 0 -1.907059 0.968206 2.161893 8 1 0 -0.136756 1.237048 1.819623 9 6 0 -2.258288 -0.820784 -0.664304 10 6 0 -2.341754 0.577336 -0.679277 11 1 0 -1.289799 2.369546 -0.034341 12 1 0 -1.088330 -2.499395 0.081215 13 1 0 -2.820608 -1.418995 -1.395937 14 1 0 -2.971551 1.084373 -1.424876 15 6 0 1.514942 -1.065711 -0.211252 16 8 0 2.069570 0.127435 0.289431 17 6 0 1.336611 1.202119 -0.256156 18 6 0 0.268198 0.662006 -1.137313 19 6 0 0.351467 -0.734005 -1.084618 20 1 0 -0.168607 1.259900 -1.939552 21 1 0 0.070048 -1.414791 -1.892794 22 8 0 2.064469 -2.102434 0.123538 23 8 0 1.696443 2.318738 0.080404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186209 0.8775778 0.6754057 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3184378629 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999385 0.008414 0.002043 -0.033977 Ang= 4.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.487580219249E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 -0.004025901 -0.005164399 0.004445478 2 6 0.019823420 -0.002439796 -0.013558661 3 6 -0.002042002 0.000958994 0.001541816 4 6 0.003756033 0.003202068 -0.004905649 5 1 0.000732801 0.000009445 0.000058476 6 1 0.000322237 0.001007918 0.000970989 7 1 -0.001748021 -0.003357507 0.001381635 8 1 -0.000274459 0.000096243 0.000547839 9 6 -0.013025970 0.006692203 0.011607555 10 6 0.000082569 0.001280620 -0.000978411 11 1 0.002752564 -0.000692959 0.001866599 12 1 -0.001455932 -0.000048131 -0.001468227 13 1 -0.000394332 -0.000159789 0.001238070 14 1 -0.000617888 0.000079989 -0.000460075 15 6 -0.000269835 0.001794645 0.000020171 16 8 0.000153522 0.000509720 -0.000172308 17 6 0.000686984 -0.001395007 -0.000527901 18 6 -0.001275276 -0.005569757 0.001306955 19 6 -0.004503227 0.002938470 -0.005267777 20 1 -0.000895815 -0.000253620 0.000436061 21 1 0.002276567 0.001179257 0.001523130 22 8 -0.000024576 -0.000121127 0.000611479 23 8 -0.000033464 -0.000547481 -0.000217246 ------------------------------------------------------------------- Cartesian Forces: Max 0.019823420 RMS 0.004167614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017346644 RMS 0.001733447 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 50 51 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 --- -0.05302 0.00136 0.00569 0.00872 0.01142 Eigenvalues --- 0.01262 0.01737 0.02002 0.02426 0.02600 Eigenvalues --- 0.02849 0.02986 0.03289 0.03930 0.04116 Eigenvalues --- 0.04213 0.04245 0.04488 0.04806 0.05066 Eigenvalues --- 0.05431 0.06080 0.06352 0.07167 0.07930 Eigenvalues --- 0.08583 0.09146 0.09475 0.09935 0.10323 Eigenvalues --- 0.10435 0.13220 0.13783 0.14379 0.15945 Eigenvalues --- 0.16525 0.18021 0.19490 0.22303 0.28759 Eigenvalues --- 0.30930 0.31659 0.32524 0.34155 0.36291 Eigenvalues --- 0.37506 0.37683 0.38377 0.39099 0.39649 Eigenvalues --- 0.40224 0.40560 0.41021 0.42156 0.43525 Eigenvalues --- 0.45414 0.49304 0.51973 0.56330 0.63493 Eigenvalues --- 0.76746 1.34774 1.36057 Eigenvectors required to have negative eigenvalues: R11 R7 D82 D80 D71 1 -0.53611 -0.46040 -0.20478 0.18679 0.15223 D76 A43 R5 D63 D66 1 -0.14931 0.14729 0.13889 -0.13516 -0.13352 RFO step: Lambda0=4.651406763D-04 Lambda=-2.94446686D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03128766 RMS(Int)= 0.00087339 Iteration 2 RMS(Cart)= 0.00088331 RMS(Int)= 0.00024237 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00024237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79884 0.00629 0.00000 0.01792 0.01805 2.81689 R2 2.88337 -0.00116 0.00000 -0.00780 -0.00754 2.87583 R3 2.12666 0.00048 0.00000 0.00110 0.00110 2.12777 R4 2.12506 0.00019 0.00000 -0.00093 -0.00093 2.12413 R5 2.66438 -0.01735 0.00000 -0.02774 -0.02791 2.63648 R6 2.08271 0.00014 0.00000 0.00070 0.00070 2.08341 R7 4.06004 0.00276 0.00000 0.02121 0.02114 4.08118 R8 2.81832 -0.00303 0.00000 -0.00465 -0.00456 2.81376 R9 2.62139 0.00005 0.00000 0.01247 0.01259 2.63398 R10 2.08139 -0.00025 0.00000 0.00101 0.00101 2.08240 R11 4.23370 0.00105 0.00000 -0.11123 -0.11129 4.12241 R12 2.12810 0.00041 0.00000 0.00079 0.00079 2.12889 R13 2.11767 0.00036 0.00000 0.00664 0.00664 2.12431 R14 2.64692 0.00123 0.00000 -0.00755 -0.00761 2.63931 R15 2.07814 -0.00108 0.00000 -0.00028 -0.00028 2.07786 R16 2.07840 -0.00004 0.00000 -0.00077 -0.00077 2.07763 R17 2.66035 0.00119 0.00000 0.00300 0.00279 2.66314 R18 2.81973 0.00049 0.00000 -0.00466 -0.00466 2.81507 R19 2.30582 0.00012 0.00000 0.00052 0.00052 2.30635 R20 2.66568 0.00141 0.00000 -0.00084 -0.00098 2.66470 R21 2.80907 -0.00097 0.00000 0.00062 0.00075 2.80981 R22 2.30639 0.00047 0.00000 0.00026 0.00026 2.30664 R23 2.64464 0.00407 0.00000 0.02004 0.02005 2.66469 R24 2.06306 -0.00055 0.00000 0.00080 0.00080 2.06386 R25 2.06648 0.00031 0.00000 -0.00108 -0.00108 2.06540 A1 1.98774 -0.00099 0.00000 -0.00804 -0.00827 1.97947 A2 1.88292 -0.00033 0.00000 -0.00725 -0.00728 1.87564 A3 1.92815 0.00065 0.00000 -0.00274 -0.00256 1.92559 A4 1.90301 0.00019 0.00000 0.00396 0.00390 1.90692 A5 1.90699 0.00082 0.00000 0.01238 0.01249 1.91948 A6 1.84966 -0.00033 0.00000 0.00220 0.00211 1.85177 A7 2.09292 0.00020 0.00000 -0.00073 -0.00104 2.09188 A8 2.01706 0.00036 0.00000 0.00202 0.00211 2.01917 A9 1.74020 0.00002 0.00000 -0.00445 -0.00443 1.73577 A10 2.08914 -0.00033 0.00000 0.00858 0.00850 2.09764 A11 1.63540 0.00030 0.00000 -0.00825 -0.00816 1.62724 A12 1.72303 -0.00089 0.00000 -0.01001 -0.01006 1.71297 A13 2.08333 -0.00092 0.00000 0.00163 0.00112 2.08445 A14 2.03958 -0.00064 0.00000 -0.01280 -0.01317 2.02641 A15 1.75641 0.00208 0.00000 -0.00416 -0.00439 1.75202 A16 2.12078 0.00136 0.00000 -0.00881 -0.01044 2.11035 A17 1.58451 -0.00125 0.00000 0.02447 0.02478 1.60930 A18 1.63714 -0.00002 0.00000 0.04582 0.04598 1.68312 A19 1.97638 0.00005 0.00000 0.00612 0.00592 1.98231 A20 1.93188 0.00033 0.00000 -0.01055 -0.01033 1.92155 A21 1.85690 0.00027 0.00000 0.01265 0.01275 1.86965 A22 1.92755 -0.00004 0.00000 -0.00373 -0.00378 1.92378 A23 1.89307 -0.00129 0.00000 -0.03448 -0.03447 1.85860 A24 2.05814 0.00293 0.00000 0.00530 0.00524 2.06338 A25 2.10885 -0.00201 0.00000 -0.00272 -0.00274 2.10611 A26 2.10064 -0.00083 0.00000 -0.00029 -0.00029 2.10034 A27 2.06315 -0.00089 0.00000 -0.00420 -0.00395 2.05921 A28 2.11202 0.00039 0.00000 -0.00250 -0.00261 2.10940 A29 2.09617 0.00054 0.00000 0.00647 0.00633 2.10249 A30 1.90387 -0.00078 0.00000 0.00018 0.00019 1.90406 A31 2.03206 -0.00007 0.00000 -0.00519 -0.00523 2.02684 A32 2.34709 0.00085 0.00000 0.00522 0.00518 2.35227 A33 1.87909 0.00164 0.00000 0.00448 0.00434 1.88342 A34 1.90277 -0.00112 0.00000 -0.00047 -0.00026 1.90251 A35 2.02324 0.00092 0.00000 0.00309 0.00298 2.02623 A36 2.35717 0.00020 0.00000 -0.00261 -0.00272 2.35445 A37 1.69168 0.00034 0.00000 0.03398 0.03423 1.72591 A38 1.88256 -0.00099 0.00000 -0.00387 -0.00411 1.87844 A39 1.52018 0.00061 0.00000 0.03151 0.03183 1.55200 A40 1.87272 0.00089 0.00000 -0.00220 -0.00262 1.87010 A41 2.12254 -0.00035 0.00000 -0.01364 -0.01509 2.10746 A42 2.21152 -0.00057 0.00000 -0.01039 -0.01077 2.20075 A43 1.75431 0.00113 0.00000 -0.00050 -0.00059 1.75372 A44 1.86781 -0.00088 0.00000 0.00385 0.00371 1.87152 A45 1.60340 -0.00115 0.00000 -0.02838 -0.02813 1.57528 A46 1.86522 -0.00061 0.00000 -0.00094 -0.00090 1.86432 A47 2.08845 0.00014 0.00000 0.00516 0.00480 2.09326 A48 2.18691 0.00109 0.00000 0.01117 0.01109 2.19800 A49 3.83328 0.00032 0.00000 0.01877 0.01868 3.85196 A50 2.05443 0.00096 0.00000 0.04801 0.04786 2.10229 D1 -0.50230 0.00026 0.00000 -0.03901 -0.03894 -0.54123 D2 3.06931 -0.00022 0.00000 -0.06502 -0.06490 3.00442 D3 1.24337 0.00068 0.00000 -0.05173 -0.05159 1.19178 D4 1.61269 -0.00037 0.00000 -0.04434 -0.04438 1.56831 D5 -1.09889 -0.00085 0.00000 -0.07035 -0.07034 -1.16923 D6 -2.92483 0.00005 0.00000 -0.05706 -0.05704 -2.98186 D7 -2.65607 -0.00060 0.00000 -0.04729 -0.04731 -2.70339 D8 0.91554 -0.00108 0.00000 -0.07330 -0.07327 0.84226 D9 -0.91040 -0.00018 0.00000 -0.06001 -0.05997 -0.97037 D10 -0.09103 -0.00061 0.00000 0.04483 0.04463 -0.04640 D11 -2.26642 -0.00085 0.00000 0.05341 0.05325 -2.21318 D12 -2.19479 0.00032 0.00000 0.05658 0.05658 -2.13821 D13 1.91300 0.00008 0.00000 0.06516 0.06519 1.97819 D14 2.07419 0.00016 0.00000 0.04499 0.04489 2.11908 D15 -0.10120 -0.00008 0.00000 0.05357 0.05350 -0.04770 D16 0.59059 -0.00044 0.00000 0.00906 0.00905 0.59964 D17 -2.73900 0.00000 0.00000 0.02275 0.02272 -2.71628 D18 -2.99874 0.00023 0.00000 0.03442 0.03447 -2.96427 D19 -0.04514 0.00067 0.00000 0.04810 0.04814 0.00300 D20 -1.21449 -0.00069 0.00000 0.01943 0.01937 -1.19512 D21 1.73911 -0.00025 0.00000 0.03312 0.03303 1.77214 D22 0.84585 -0.00021 0.00000 0.01397 0.01422 0.86007 D23 -1.09907 0.00028 0.00000 0.01397 0.01425 -1.08482 D24 2.95139 -0.00017 0.00000 0.01253 0.01270 2.96409 D25 2.96126 0.00007 0.00000 0.01045 0.01048 2.97174 D26 1.01634 0.00056 0.00000 0.01044 0.01051 1.02685 D27 -1.21639 0.00011 0.00000 0.00901 0.00896 -1.20742 D28 -1.21337 -0.00035 0.00000 0.01578 0.01586 -1.19750 D29 3.12489 0.00014 0.00000 0.01578 0.01590 3.14079 D30 0.89217 -0.00031 0.00000 0.01434 0.01435 0.90652 D31 0.64206 -0.00106 0.00000 -0.03187 -0.03206 0.61000 D32 -1.41237 -0.00203 0.00000 -0.07988 -0.07992 -1.49229 D33 2.81980 -0.00062 0.00000 -0.04414 -0.04423 2.77557 D34 -2.79305 -0.00152 0.00000 -0.10571 -0.10581 -2.89886 D35 1.43570 -0.00248 0.00000 -0.15372 -0.15367 1.28204 D36 -0.61531 -0.00108 0.00000 -0.11799 -0.11797 -0.73328 D37 -1.05071 -0.00058 0.00000 -0.05862 -0.05894 -1.10965 D38 -3.10514 -0.00154 0.00000 -0.10663 -0.10680 3.07125 D39 1.12703 -0.00014 0.00000 -0.07089 -0.07110 1.05593 D40 -0.60356 -0.00008 0.00000 0.00030 0.00034 -0.60322 D41 2.70270 -0.00036 0.00000 0.00127 0.00132 2.70402 D42 2.84562 0.00077 0.00000 0.07825 0.07804 2.92366 D43 -0.13131 0.00048 0.00000 0.07922 0.07903 -0.05229 D44 1.18854 0.00147 0.00000 0.00991 0.00991 1.19844 D45 -1.78839 0.00119 0.00000 0.01088 0.01089 -1.77750 D46 -0.90144 0.00016 0.00000 0.01561 0.01556 -0.88588 D47 1.03105 0.00100 0.00000 0.02553 0.02515 1.05621 D48 -3.02208 0.00044 0.00000 0.02533 0.02482 -2.99726 D49 -2.99766 0.00112 0.00000 0.00896 0.00932 -2.98834 D50 -1.06516 0.00196 0.00000 0.01888 0.01891 -1.04625 D51 1.16489 0.00140 0.00000 0.01868 0.01857 1.18346 D52 1.16226 -0.00014 0.00000 0.01307 0.01290 1.17516 D53 3.09476 0.00071 0.00000 0.02299 0.02249 3.11725 D54 -0.95837 0.00014 0.00000 0.02279 0.02216 -0.93622 D55 -0.02415 -0.00019 0.00000 0.01061 0.01058 -0.01357 D56 2.95433 0.00008 0.00000 0.00879 0.00873 2.96306 D57 -2.97867 -0.00049 0.00000 -0.00273 -0.00276 -2.98143 D58 -0.00019 -0.00023 0.00000 -0.00456 -0.00461 -0.00480 D59 -0.02913 0.00037 0.00000 0.00523 0.00536 -0.02376 D60 3.09595 0.00060 0.00000 0.01627 0.01635 3.11230 D61 -1.90207 0.00020 0.00000 -0.02253 -0.02237 -1.92443 D62 0.04487 -0.00050 0.00000 -0.01882 -0.01883 0.02603 D63 2.66597 0.00085 0.00000 0.00993 0.00997 2.67594 D64 1.26025 -0.00007 0.00000 -0.03622 -0.03610 1.22415 D65 -3.07600 -0.00078 0.00000 -0.03251 -0.03257 -3.10857 D66 -0.45490 0.00057 0.00000 -0.00376 -0.00376 -0.45866 D67 0.00352 -0.00017 0.00000 0.00933 0.00927 0.01279 D68 -3.13928 -0.00028 0.00000 0.01095 0.01085 -3.12843 D69 1.96549 -0.00083 0.00000 -0.01316 -0.01316 1.95233 D70 0.02486 -0.00011 0.00000 -0.02139 -0.02127 0.00359 D71 -2.73198 0.00005 0.00000 0.04326 0.04287 -2.68911 D72 -1.17457 -0.00070 0.00000 -0.01523 -0.01517 -1.18974 D73 -3.11520 0.00002 0.00000 -0.02346 -0.02327 -3.13848 D74 0.41114 0.00018 0.00000 0.04119 0.04087 0.45201 D75 0.02017 0.00063 0.00000 -0.01143 -0.01162 0.00855 D76 -1.84719 -0.00003 0.00000 -0.01206 -0.01211 -1.85930 D77 1.85242 -0.00106 0.00000 -0.04026 -0.04039 1.81203 D78 1.82619 0.00097 0.00000 0.02431 0.02414 1.85033 D79 -0.04117 0.00032 0.00000 0.02368 0.02365 -0.01751 D80 -2.62473 -0.00072 0.00000 -0.00452 -0.00463 -2.62937 D81 -1.72551 0.00089 0.00000 -0.04539 -0.04549 -1.77100 D82 2.69031 0.00023 0.00000 -0.04602 -0.04598 2.64434 D83 0.10675 -0.00080 0.00000 -0.07422 -0.07426 0.03248 Item Value Threshold Converged? Maximum Force 0.017347 0.000450 NO RMS Force 0.001733 0.000300 NO Maximum Displacement 0.148261 0.001800 NO RMS Displacement 0.031344 0.001200 NO Predicted change in Energy=-1.513400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419144 0.706254 1.348877 2 6 0 1.772684 1.438288 0.099426 3 6 0 1.899122 -1.257359 -0.154313 4 6 0 1.524856 -0.805918 1.214326 5 1 0 2.121059 1.057224 2.156301 6 1 0 0.386080 0.990279 1.688835 7 1 0 2.320737 -1.182584 1.917059 8 1 0 0.562017 -1.290365 1.533599 9 6 0 2.717727 0.902269 -0.775820 10 6 0 2.777719 -0.486299 -0.913480 11 1 0 1.758359 -2.329457 -0.366686 12 1 0 1.580712 2.523880 0.110949 13 1 0 3.281800 1.553079 -1.459409 14 1 0 3.385214 -0.941891 -1.708552 15 6 0 -1.030204 1.133346 -0.223947 16 8 0 -1.604903 -0.084064 0.192803 17 6 0 -0.906962 -1.132584 -0.441124 18 6 0 0.171544 -0.555002 -1.286146 19 6 0 0.107450 0.846218 -1.141785 20 1 0 0.548369 -1.095492 -2.157159 21 1 0 0.400259 1.582662 -1.894435 22 8 0 -1.545627 2.148989 0.214621 23 8 0 -1.295567 -2.262919 -0.193642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490634 0.000000 3 C 2.519075 2.710514 0.000000 4 C 1.521823 2.518111 1.488975 0.000000 5 H 1.125965 2.120685 3.278031 2.171192 0.000000 6 H 1.124039 2.156294 3.276945 2.179059 1.798099 7 H 2.168735 3.236220 2.115167 1.126559 2.261382 8 H 2.180660 3.311814 2.153598 1.124137 2.886095 9 C 2.497815 1.395162 2.391732 2.881237 2.996224 10 C 2.895888 2.395853 1.393844 2.489855 3.498174 11 H 3.503394 3.796495 1.101958 2.208007 4.238706 12 H 2.205070 1.102495 3.803882 3.508293 2.574202 13 H 3.474633 2.172689 3.393176 3.974995 3.829694 14 H 3.991201 3.396217 2.173396 3.467367 4.531185 15 C 2.942021 2.837911 3.781702 3.515353 3.949915 16 O 3.332562 3.705991 3.711510 3.370457 4.363560 17 C 3.463553 3.752610 2.823462 2.959893 4.550911 18 C 3.176573 2.908034 2.181485 2.854256 4.272039 19 C 2.818426 2.159666 2.934319 3.207780 3.869950 20 H 4.036934 3.607100 2.421184 3.521974 5.070846 21 H 3.510740 2.424846 3.652443 4.078533 4.432347 22 O 3.486816 3.395520 4.858562 4.377072 4.290298 23 O 4.308713 4.816532 3.349438 3.472753 5.312147 6 7 8 9 10 6 H 0.000000 7 H 2.918273 0.000000 8 H 2.292682 1.803262 0.000000 9 C 3.393943 3.428675 3.845536 0.000000 10 C 3.830439 2.950524 3.397654 1.396665 0.000000 11 H 4.138716 2.616692 2.474274 3.395855 2.176076 12 H 2.503757 4.188979 4.196444 2.169973 3.397567 13 H 4.314323 4.450621 4.943733 1.099557 2.170530 14 H 4.926492 3.786304 4.313168 2.171740 1.099433 15 C 2.384337 4.601765 3.390946 3.795384 4.195114 16 O 2.712257 4.426110 2.819298 4.538305 4.537954 17 C 3.273413 3.997695 2.466237 4.170254 3.770633 18 C 3.359231 3.908121 2.940101 2.977770 2.633580 19 C 2.847946 4.286164 3.453882 2.636402 2.993003 20 H 4.378179 4.443886 3.695925 3.256572 2.624473 21 H 3.631934 5.085499 4.475698 2.661746 3.300786 22 O 2.692101 5.380190 4.243940 4.550986 5.187358 23 O 4.117639 4.324330 2.716586 5.144305 4.501799 11 12 13 14 15 11 H 0.000000 12 H 4.880018 0.000000 13 H 4.311497 2.510414 0.000000 14 H 2.524401 4.310264 2.509510 0.000000 15 C 4.448311 2.977016 4.505099 5.099664 0.000000 16 O 4.082445 4.117793 5.412015 5.408538 1.409272 17 C 2.922667 4.456797 5.078919 4.479455 2.279648 18 C 2.551878 3.662941 3.761345 3.264320 2.328730 19 C 3.662130 2.560155 3.267574 3.776546 1.489672 20 H 2.488482 4.394304 3.869552 2.876202 3.346180 21 H 4.413970 2.510165 2.914344 3.913806 2.244691 22 O 5.595599 3.150443 5.144078 6.129057 1.220465 23 O 3.059548 5.592781 6.092314 5.094092 3.406751 16 17 18 19 20 16 O 0.000000 17 C 1.410099 0.000000 18 C 2.358991 1.486889 0.000000 19 C 2.361927 2.331441 1.410094 0.000000 20 H 3.343933 2.250364 1.092150 2.235092 0.000000 21 H 3.339942 3.345669 2.234263 1.092964 2.695083 22 O 2.233946 3.406849 3.537308 2.503940 4.531757 23 O 2.234376 1.220622 2.502591 3.540362 2.935708 21 22 23 21 H 0.000000 22 O 2.924948 0.000000 23 O 4.533984 4.437808 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 -0.938419 -0.767127 1.438615 2 6 0 -1.342026 -1.376653 0.139550 3 6 0 -1.400262 1.333205 0.126729 4 6 0 -1.005661 0.753209 1.440099 5 1 0 -1.630049 -1.170227 2.230420 6 1 0 0.094333 -1.106147 1.724890 7 1 0 -1.773680 1.086295 2.193979 8 1 0 -0.022422 1.183011 1.775057 9 6 0 -2.292789 -0.741612 -0.659981 10 6 0 -2.317821 0.654762 -0.673647 11 1 0 -1.235192 2.415973 0.005586 12 1 0 -1.179803 -2.463522 0.050700 13 1 0 -2.890900 -1.314956 -1.382869 14 1 0 -2.931543 1.194086 -1.409329 15 6 0 1.459579 -1.115350 -0.229868 16 8 0 2.077475 0.045515 0.276734 17 6 0 1.393585 1.163299 -0.244067 18 6 0 0.279508 0.690162 -1.107673 19 6 0 0.308452 -0.719505 -1.088552 20 1 0 -0.103192 1.314902 -1.917630 21 1 0 -0.022601 -1.378879 -1.894901 22 8 0 1.957267 -2.178506 0.104110 23 8 0 1.819029 2.257130 0.091263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201646 0.8794614 0.6747550 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4660593839 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 -0.004479 -0.001854 0.020453 Ang= -2.41 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) = -0.502590108032E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300176 0.000174312 -0.000342622 2 6 0.000432096 0.000214371 0.000700033 3 6 -0.000902202 0.000379306 -0.000827235 4 6 -0.000406614 -0.000393745 0.000390782 5 1 0.000253380 -0.000187195 -0.000117168 6 1 0.000113328 0.000177678 0.000116660 7 1 -0.000326189 -0.000239498 0.000077799 8 1 -0.000063077 0.000269549 -0.000273406 9 6 -0.000237828 0.000297578 -0.000061247 10 6 0.000183720 -0.000066854 0.000059109 11 1 0.001018692 -0.000216009 0.000414111 12 1 -0.000567992 -0.000131364 -0.000264906 13 1 0.000102171 0.000016764 0.000103668 14 1 -0.000101147 0.000048927 -0.000087479 15 6 0.000303250 0.000105557 0.000197875 16 8 -0.000001242 -0.000130785 -0.000108046 17 6 -0.000151696 0.000205077 0.000077098 18 6 0.001012673 -0.000261192 0.000857550 19 6 -0.001152353 -0.000211875 -0.000846388 20 1 -0.000509901 -0.000027384 -0.000285817 21 1 0.000611507 -0.000094243 0.000141879 22 8 0.000089208 -0.000036644 0.000095290 23 8 0.000000038 0.000107668 -0.000017542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152353 RMS 0.000388276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409299 RMS 0.000133055 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 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 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 --- -0.05054 0.00259 0.00637 0.00864 0.01154 Eigenvalues --- 0.01261 0.01729 0.02007 0.02430 0.02602 Eigenvalues --- 0.02859 0.02982 0.03346 0.03947 0.04132 Eigenvalues --- 0.04238 0.04244 0.04484 0.04782 0.05080 Eigenvalues --- 0.05488 0.06081 0.06367 0.07163 0.07935 Eigenvalues --- 0.08588 0.09174 0.09469 0.09941 0.10363 Eigenvalues --- 0.10434 0.13221 0.13785 0.14393 0.15976 Eigenvalues --- 0.16521 0.18028 0.19507 0.22320 0.28771 Eigenvalues --- 0.30959 0.31668 0.32538 0.34188 0.36310 Eigenvalues --- 0.37508 0.37696 0.38381 0.39118 0.39651 Eigenvalues --- 0.40227 0.40570 0.41024 0.42161 0.43535 Eigenvalues --- 0.45523 0.49513 0.52069 0.56489 0.63598 Eigenvalues --- 0.76719 1.34776 1.36060 Eigenvectors required to have negative eigenvalues: R11 R7 D82 D80 D76 1 -0.52865 -0.46980 -0.19668 0.19128 -0.14546 A43 D71 D63 D66 R5 1 0.14326 0.14112 -0.13889 -0.13482 0.13194 RFO step: Lambda0=1.618085387D-07 Lambda=-3.67808418D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02374390 RMS(Int)= 0.00037824 Iteration 2 RMS(Cart)= 0.00044848 RMS(Int)= 0.00011940 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81689 -0.00030 0.00000 -0.00442 -0.00436 2.81253 R2 2.87583 0.00014 0.00000 0.00264 0.00271 2.87854 R3 2.12777 0.00002 0.00000 0.00047 0.00047 2.12823 R4 2.12413 -0.00002 0.00000 -0.00016 -0.00016 2.12397 R5 2.63648 -0.00011 0.00000 -0.00084 -0.00087 2.63560 R6 2.08341 -0.00003 0.00000 -0.00058 -0.00058 2.08284 R7 4.08118 -0.00006 0.00000 0.01874 0.01877 4.09994 R8 2.81376 0.00018 0.00000 0.00225 0.00224 2.81600 R9 2.63398 0.00012 0.00000 0.00058 0.00054 2.63453 R10 2.08240 0.00000 0.00000 0.00044 0.00044 2.08284 R11 4.12241 -0.00015 0.00000 -0.01799 -0.01802 4.10439 R12 2.12889 -0.00010 0.00000 -0.00114 -0.00114 2.12774 R13 2.12431 -0.00014 0.00000 -0.00180 -0.00180 2.12251 R14 2.63931 0.00020 0.00000 0.00018 0.00010 2.63942 R15 2.07786 0.00000 0.00000 -0.00022 -0.00022 2.07764 R16 2.07763 -0.00001 0.00000 0.00014 0.00014 2.07776 R17 2.66314 0.00001 0.00000 0.00085 0.00080 2.66394 R18 2.81507 -0.00011 0.00000 -0.00272 -0.00271 2.81236 R19 2.30635 -0.00003 0.00000 0.00005 0.00005 2.30640 R20 2.66470 -0.00013 0.00000 -0.00127 -0.00131 2.66339 R21 2.80981 0.00001 0.00000 0.00246 0.00248 2.81230 R22 2.30664 -0.00010 0.00000 -0.00026 -0.00026 2.30638 R23 2.66469 -0.00009 0.00000 -0.00018 -0.00013 2.66456 R24 2.06386 0.00007 0.00000 0.00091 0.00091 2.06477 R25 2.06540 0.00000 0.00000 -0.00074 -0.00074 2.06466 A1 1.97947 0.00017 0.00000 0.00346 0.00287 1.98234 A2 1.87564 0.00000 0.00000 -0.00167 -0.00149 1.87414 A3 1.92559 -0.00014 0.00000 -0.00165 -0.00149 1.92410 A4 1.90692 -0.00009 0.00000 -0.00261 -0.00244 1.90448 A5 1.91948 -0.00001 0.00000 -0.00097 -0.00077 1.91871 A6 1.85177 0.00006 0.00000 0.00342 0.00334 1.85511 A7 2.09188 0.00004 0.00000 -0.00363 -0.00377 2.08811 A8 2.01917 0.00005 0.00000 0.00459 0.00477 2.02394 A9 1.73577 -0.00013 0.00000 0.00836 0.00819 1.74396 A10 2.09764 -0.00001 0.00000 0.00471 0.00458 2.10222 A11 1.62724 0.00003 0.00000 -0.00861 -0.00848 1.61876 A12 1.71297 -0.00009 0.00000 -0.01356 -0.01354 1.69943 A13 2.08445 0.00003 0.00000 0.00573 0.00556 2.09001 A14 2.02641 -0.00008 0.00000 -0.00577 -0.00555 2.02086 A15 1.75202 -0.00020 0.00000 -0.01281 -0.01302 1.73900 A16 2.11035 -0.00003 0.00000 -0.00811 -0.00839 2.10195 A17 1.60930 0.00011 0.00000 0.00899 0.00916 1.61845 A18 1.68312 0.00030 0.00000 0.02529 0.02538 1.70850 A19 1.98231 -0.00014 0.00000 -0.00185 -0.00239 1.97992 A20 1.92155 0.00009 0.00000 -0.00019 -0.00005 1.92151 A21 1.86965 0.00017 0.00000 0.00336 0.00360 1.87325 A22 1.92378 0.00004 0.00000 0.00239 0.00255 1.92632 A23 1.85860 -0.00011 0.00000 -0.00145 -0.00158 1.85702 A24 2.06338 0.00003 0.00000 -0.00249 -0.00260 2.06077 A25 2.10611 -0.00001 0.00000 0.00213 0.00218 2.10829 A26 2.10034 -0.00001 0.00000 0.00108 0.00114 2.10148 A27 2.05921 -0.00005 0.00000 0.00356 0.00344 2.06265 A28 2.10940 0.00004 0.00000 -0.00240 -0.00235 2.10705 A29 2.10249 0.00001 0.00000 -0.00190 -0.00185 2.10065 A30 1.90406 -0.00003 0.00000 -0.00140 -0.00140 1.90266 A31 2.02684 0.00000 0.00000 -0.00027 -0.00027 2.02657 A32 2.35227 0.00003 0.00000 0.00168 0.00168 2.35395 A33 1.88342 0.00000 0.00000 0.00011 0.00004 1.88346 A34 1.90251 0.00003 0.00000 0.00152 0.00153 1.90404 A35 2.02623 -0.00005 0.00000 -0.00037 -0.00037 2.02585 A36 2.35445 0.00002 0.00000 -0.00115 -0.00116 2.35329 A37 1.72591 0.00001 0.00000 0.01301 0.01309 1.73900 A38 1.87844 0.00001 0.00000 -0.00348 -0.00359 1.87485 A39 1.55200 0.00018 0.00000 0.01376 0.01383 1.56583 A40 1.87010 -0.00006 0.00000 -0.00375 -0.00388 1.86622 A41 2.10746 0.00003 0.00000 -0.00502 -0.00527 2.10219 A42 2.20075 -0.00007 0.00000 -0.00268 -0.00263 2.19812 A43 1.75372 -0.00029 0.00000 -0.01630 -0.01625 1.73747 A44 1.87152 0.00007 0.00000 0.00417 0.00411 1.87563 A45 1.57528 -0.00010 0.00000 -0.01350 -0.01340 1.56187 A46 1.86432 0.00007 0.00000 0.00403 0.00390 1.86822 A47 2.09326 0.00014 0.00000 0.00947 0.00922 2.10247 A48 2.19800 -0.00004 0.00000 0.00028 0.00029 2.19830 A49 3.85196 0.00003 0.00000 0.00151 0.00121 3.85317 A50 2.10229 -0.00002 0.00000 -0.00161 -0.00160 2.10069 D1 -0.54123 -0.00007 0.00000 -0.04233 -0.04233 -0.58357 D2 3.00442 -0.00026 0.00000 -0.05812 -0.05813 2.94629 D3 1.19178 -0.00011 0.00000 -0.04838 -0.04839 1.14339 D4 1.56831 -0.00007 0.00000 -0.04460 -0.04464 1.52367 D5 -1.16923 -0.00026 0.00000 -0.06039 -0.06043 -1.22966 D6 -2.98186 -0.00010 0.00000 -0.05065 -0.05069 -3.03256 D7 -2.70339 -0.00007 0.00000 -0.04234 -0.04228 -2.74567 D8 0.84226 -0.00026 0.00000 -0.05813 -0.05808 0.78419 D9 -0.97037 -0.00011 0.00000 -0.04839 -0.04834 -1.01871 D10 -0.04640 0.00017 0.00000 0.06072 0.06070 0.01430 D11 -2.21318 0.00015 0.00000 0.05909 0.05915 -2.15403 D12 -2.13821 0.00011 0.00000 0.06241 0.06244 -2.07577 D13 1.97819 0.00009 0.00000 0.06078 0.06089 2.03908 D14 2.11908 0.00009 0.00000 0.06034 0.06025 2.17933 D15 -0.04770 0.00008 0.00000 0.05871 0.05870 0.01100 D16 0.59964 -0.00009 0.00000 -0.00135 -0.00145 0.59818 D17 -2.71628 -0.00002 0.00000 0.00343 0.00335 -2.71293 D18 -2.96427 0.00013 0.00000 0.01500 0.01499 -2.94928 D19 0.00300 0.00020 0.00000 0.01978 0.01979 0.02279 D20 -1.19512 0.00004 0.00000 -0.00526 -0.00523 -1.20036 D21 1.77214 0.00011 0.00000 -0.00048 -0.00043 1.77171 D22 0.86007 0.00001 0.00000 0.00855 0.00864 0.86871 D23 -1.08482 0.00002 0.00000 0.00942 0.00968 -1.07515 D24 2.96409 0.00009 0.00000 0.01344 0.01365 2.97775 D25 2.97174 0.00003 0.00000 0.00424 0.00416 2.97589 D26 1.02685 0.00004 0.00000 0.00511 0.00519 1.03203 D27 -1.20742 0.00011 0.00000 0.00913 0.00917 -1.19826 D28 -1.19750 0.00001 0.00000 0.00525 0.00526 -1.19224 D29 3.14079 0.00003 0.00000 0.00612 0.00629 -3.13610 D30 0.90652 0.00010 0.00000 0.01014 0.01027 0.91679 D31 0.61000 -0.00017 0.00000 -0.04639 -0.04635 0.56365 D32 -1.49229 -0.00015 0.00000 -0.04478 -0.04475 -1.53704 D33 2.77557 -0.00013 0.00000 -0.04616 -0.04621 2.72936 D34 -2.89886 -0.00041 0.00000 -0.07136 -0.07132 -2.97018 D35 1.28204 -0.00038 0.00000 -0.06975 -0.06972 1.21232 D36 -0.73328 -0.00037 0.00000 -0.07113 -0.07118 -0.80447 D37 -1.10965 -0.00020 0.00000 -0.05088 -0.05080 -1.16045 D38 3.07125 -0.00017 0.00000 -0.04927 -0.04920 3.02205 D39 1.05593 -0.00016 0.00000 -0.05065 -0.05066 1.00526 D40 -0.60322 0.00003 0.00000 0.00223 0.00237 -0.60085 D41 2.70402 0.00007 0.00000 0.00744 0.00756 2.71158 D42 2.92366 0.00029 0.00000 0.02773 0.02772 2.95138 D43 -0.05229 0.00033 0.00000 0.03294 0.03290 -0.01938 D44 1.19844 -0.00013 0.00000 -0.00636 -0.00637 1.19207 D45 -1.77750 -0.00009 0.00000 -0.00116 -0.00119 -1.77869 D46 -0.88588 0.00018 0.00000 0.01249 0.01236 -0.87352 D47 1.05621 0.00012 0.00000 0.01262 0.01234 1.06854 D48 -2.99726 0.00012 0.00000 0.01429 0.01409 -2.98317 D49 -2.98834 0.00015 0.00000 0.00643 0.00655 -2.98179 D50 -1.04625 0.00010 0.00000 0.00656 0.00653 -1.03973 D51 1.18346 0.00009 0.00000 0.00824 0.00828 1.19175 D52 1.17516 0.00013 0.00000 0.01036 0.01027 1.18543 D53 3.11725 0.00007 0.00000 0.01049 0.01024 3.12750 D54 -0.93622 0.00007 0.00000 0.01217 0.01200 -0.92422 D55 -0.01357 0.00010 0.00000 0.02023 0.02023 0.00667 D56 2.96306 0.00006 0.00000 0.01499 0.01502 2.97808 D57 -2.98143 0.00003 0.00000 0.01535 0.01534 -2.96609 D58 -0.00480 0.00000 0.00000 0.01012 0.01013 0.00533 D59 -0.02376 0.00009 0.00000 0.00903 0.00907 -0.01470 D60 3.11230 0.00006 0.00000 0.01042 0.01049 3.12279 D61 -1.92443 -0.00017 0.00000 -0.02012 -0.02006 -1.94450 D62 0.02603 -0.00019 0.00000 -0.02078 -0.02084 0.00519 D63 2.67594 0.00008 0.00000 0.00323 0.00338 2.67932 D64 1.22415 -0.00013 0.00000 -0.02187 -0.02185 1.20230 D65 -3.10857 -0.00015 0.00000 -0.02253 -0.02262 -3.13119 D66 -0.45866 0.00012 0.00000 0.00148 0.00160 -0.45707 D67 0.01279 0.00003 0.00000 0.00566 0.00561 0.01840 D68 -3.12843 -0.00002 0.00000 0.00854 0.00849 -3.11994 D69 1.95233 -0.00016 0.00000 -0.01857 -0.01864 1.93368 D70 0.00359 -0.00015 0.00000 -0.01882 -0.01875 -0.01516 D71 -2.68911 0.00006 0.00000 0.00458 0.00452 -2.68459 D72 -1.18974 -0.00009 0.00000 -0.02222 -0.02229 -1.21203 D73 -3.13848 -0.00009 0.00000 -0.02248 -0.02240 3.12231 D74 0.45201 0.00013 0.00000 0.00092 0.00087 0.45288 D75 0.00855 -0.00005 0.00000 -0.00320 -0.00323 0.00532 D76 -1.85930 0.00021 0.00000 0.01174 0.01174 -1.84756 D77 1.81203 -0.00015 0.00000 -0.01759 -0.01753 1.79450 D78 1.85033 -0.00006 0.00000 0.00847 0.00843 1.85877 D79 -0.01751 0.00020 0.00000 0.02341 0.02340 0.00589 D80 -2.62937 -0.00016 0.00000 -0.00592 -0.00587 -2.63524 D81 -1.77100 -0.00026 0.00000 -0.01734 -0.01739 -1.78840 D82 2.64434 0.00000 0.00000 -0.00241 -0.00242 2.64191 D83 0.03248 -0.00036 0.00000 -0.03173 -0.03170 0.00078 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.112674 0.001800 NO RMS Displacement 0.023748 0.001200 NO Predicted change in Energy=-2.001596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437742 0.714353 1.352763 2 6 0 1.770610 1.446598 0.100511 3 6 0 1.900818 -1.249619 -0.155621 4 6 0 1.499862 -0.800697 1.207568 5 1 0 2.175236 1.040095 2.139115 6 1 0 0.423034 1.022317 1.725323 7 1 0 2.261113 -1.205861 1.931523 8 1 0 0.514531 -1.256649 1.495283 9 6 0 2.712683 0.914847 -0.779789 10 6 0 2.781919 -0.474252 -0.907997 11 1 0 1.796630 -2.328593 -0.355079 12 1 0 1.554942 2.527483 0.101727 13 1 0 3.268931 1.565734 -1.469505 14 1 0 3.397579 -0.929482 -1.697073 15 6 0 -1.020121 1.122544 -0.216022 16 8 0 -1.602646 -0.093726 0.194581 17 6 0 -0.913168 -1.142744 -0.446204 18 6 0 0.174543 -0.569645 -1.284769 19 6 0 0.104728 0.831808 -1.146094 20 1 0 0.541474 -1.109969 -2.160700 21 1 0 0.407439 1.566489 -1.895975 22 8 0 -1.521029 2.138503 0.238424 23 8 0 -1.315259 -2.270978 -0.211693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488327 0.000000 3 C 2.519294 2.711484 0.000000 4 C 1.523259 2.519765 1.490162 0.000000 5 H 1.126213 2.117752 3.253292 2.170812 0.000000 6 H 1.123955 2.153134 3.299013 2.179681 1.800487 7 H 2.167977 3.260175 2.118467 1.125954 2.257163 8 H 2.181164 3.290998 2.155766 1.123187 2.906457 9 C 2.492679 1.394700 2.394499 2.891992 2.970612 10 C 2.886282 2.393637 1.394131 2.495166 3.456328 11 H 3.507855 3.802671 1.102191 2.205539 4.208611 12 H 2.205962 1.102191 3.801625 3.507521 2.597699 13 H 3.470345 2.173502 3.394736 3.987019 3.807178 14 H 3.980534 3.394716 2.172292 3.472010 4.482152 15 C 2.944282 2.827257 3.763335 3.475022 3.970362 16 O 3.352363 3.709488 3.705804 3.339387 4.397631 17 C 3.494548 3.769119 2.830968 2.945280 4.581146 18 C 3.193884 2.920902 2.171949 2.832243 4.279839 19 C 2.834609 2.169597 2.922210 3.186094 3.888828 20 H 4.059048 3.627656 2.426450 3.515592 5.077437 21 H 3.513112 2.420447 3.631732 4.053263 4.436682 22 O 3.467605 3.366399 4.831530 4.324804 4.299013 23 O 4.351866 4.841532 3.374828 3.478640 5.354723 6 7 8 9 10 6 H 0.000000 7 H 2.895830 0.000000 8 H 2.292374 1.800953 0.000000 9 C 3.395530 3.471676 3.837085 0.000000 10 C 3.839066 2.978149 3.395430 1.396720 0.000000 11 H 4.176534 2.589367 2.493328 3.396975 2.171427 12 H 2.486524 4.217189 4.164625 2.172102 3.396384 13 H 4.312929 4.501603 4.933815 1.099442 2.171177 14 H 4.936621 3.812434 4.313947 2.170724 1.099505 15 C 2.421066 4.560692 3.308214 3.780847 4.181399 16 O 2.773464 4.379776 2.743474 4.537475 4.537057 17 C 3.344915 3.966564 2.412607 4.182315 3.783359 18 C 3.414197 3.886268 2.883792 2.983434 2.636184 19 C 2.895280 4.274789 3.392118 2.634863 2.988282 20 H 4.434168 4.439893 3.659024 3.274286 2.644427 21 H 3.661989 5.076591 4.413866 2.642850 3.283120 22 O 2.690004 5.325031 4.153343 4.523098 5.162958 23 O 4.197558 4.303288 2.700141 5.166869 4.527685 11 12 13 14 15 11 H 0.000000 12 H 4.883498 0.000000 13 H 4.309918 2.516245 0.000000 14 H 2.514258 4.310637 2.508872 0.000000 15 C 4.456879 2.950554 4.490391 5.091208 0.000000 16 O 4.105098 4.104841 5.408812 5.411016 1.409696 17 C 2.959316 4.456721 5.086546 4.493628 2.279463 18 C 2.566980 3.663342 3.764201 3.269165 2.330868 19 C 3.671018 2.556460 3.264264 3.774730 1.488237 20 H 2.514106 4.401903 3.882803 2.899114 3.347308 21 H 4.413148 2.496214 2.893097 3.900048 2.248835 22 O 5.595897 3.103481 5.117500 6.111578 1.220493 23 O 3.115723 5.600135 6.108784 5.120235 3.406335 16 17 18 19 20 16 O 0.000000 17 C 1.409405 0.000000 18 C 2.360800 1.488203 0.000000 19 C 2.359905 2.329123 1.410027 0.000000 20 H 3.343254 2.248679 1.092632 2.233981 0.000000 21 H 3.341734 3.344516 2.234029 1.092571 2.692856 22 O 2.234151 3.406581 3.539654 2.503484 4.534566 23 O 2.233400 1.220485 2.503105 3.537902 2.931557 21 22 23 21 H 0.000000 22 O 2.932891 0.000000 23 O 4.531076 4.437170 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 -0.975383 -0.768643 1.433610 2 6 0 -1.377512 -1.350998 0.124307 3 6 0 -1.364489 1.360381 0.144155 4 6 0 -0.957068 0.754475 1.443180 5 1 0 -1.711091 -1.133538 2.204286 6 1 0 0.029220 -1.165905 1.743824 7 1 0 -1.677560 1.123272 2.225901 8 1 0 0.058437 1.126280 1.746592 9 6 0 -2.309162 -0.683529 -0.670491 10 6 0 -2.304512 0.713113 -0.656472 11 1 0 -1.205540 2.447078 0.051145 12 1 0 -1.221941 -2.436226 0.010709 13 1 0 -2.916567 -1.230609 -1.405702 14 1 0 -2.912425 1.278103 -1.377679 15 6 0 1.418663 -1.143647 -0.238728 16 8 0 2.076993 -0.007863 0.274925 17 6 0 1.431693 1.135778 -0.237028 18 6 0 0.294588 0.709093 -1.097075 19 6 0 0.290079 -0.700919 -1.101943 20 1 0 -0.062381 1.354378 -1.903316 21 1 0 -0.070291 -1.338450 -1.912744 22 8 0 1.873186 -2.225548 0.096685 23 8 0 1.900915 2.211535 0.097877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202529 0.8806019 0.6752296 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5458536204 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.005199 -0.000687 0.013620 Ang= -1.67 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) = -0.504054739587E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000720934 -0.000964410 0.000813319 2 6 0.000647181 0.000283803 -0.001048957 3 6 -0.000067423 -0.000005159 0.000653449 4 6 0.000950256 0.001149606 -0.000383645 5 1 0.000005343 0.000036069 -0.000062466 6 1 -0.000087220 0.000062064 0.000041846 7 1 -0.000025682 -0.000371094 0.000070832 8 1 -0.000254262 -0.000152464 0.000032668 9 6 -0.000245597 0.000118540 0.000328810 10 6 -0.000033329 -0.000038123 -0.000357039 11 1 -0.000259081 0.000017321 -0.000184619 12 1 0.000043436 0.000078553 0.000141828 13 1 0.000064962 0.000011367 0.000077009 14 1 0.000013273 -0.000020652 -0.000045590 15 6 -0.000144170 -0.000211054 -0.000352126 16 8 -0.000017633 0.000279280 0.000087123 17 6 0.000167418 -0.000323035 -0.000011508 18 6 -0.000378710 0.000146407 -0.000082402 19 6 0.000378777 0.000088821 0.000065566 20 1 0.000030588 -0.000053309 0.000137067 21 1 -0.000110630 0.000047490 -0.000036666 22 8 0.000044571 0.000015237 0.000061858 23 8 -0.000001134 -0.000195256 0.000053641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149606 RMS 0.000341370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000877185 RMS 0.000122891 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 40 41 42 43 44 45 46 47 48 49 51 52 54 55 56 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 --- -0.04919 0.00366 0.00736 0.00770 0.01163 Eigenvalues --- 0.01447 0.01608 0.01946 0.02241 0.02623 Eigenvalues --- 0.02841 0.02988 0.03538 0.03953 0.04135 Eigenvalues --- 0.04226 0.04337 0.04488 0.04760 0.05074 Eigenvalues --- 0.05487 0.06020 0.06339 0.07092 0.07886 Eigenvalues --- 0.08636 0.09207 0.09461 0.09943 0.10362 Eigenvalues --- 0.10432 0.13297 0.13765 0.14440 0.15807 Eigenvalues --- 0.16517 0.18004 0.19448 0.22367 0.28798 Eigenvalues --- 0.31020 0.31664 0.32558 0.34276 0.36341 Eigenvalues --- 0.37509 0.37723 0.38392 0.39150 0.39663 Eigenvalues --- 0.40224 0.40590 0.41048 0.42171 0.43546 Eigenvalues --- 0.45708 0.50047 0.52241 0.56542 0.63578 Eigenvalues --- 0.76683 1.34779 1.36071 Eigenvectors required to have negative eigenvalues: R11 R7 D80 D82 D63 1 -0.52159 -0.47489 0.19714 -0.18778 -0.14661 D66 D76 A43 D71 D17 1 -0.14357 -0.14175 0.13530 0.13106 0.13082 RFO step: Lambda0=1.066567799D-08 Lambda=-2.83270994D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00425263 RMS(Int)= 0.00001125 Iteration 2 RMS(Cart)= 0.00001387 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81253 0.00088 0.00000 0.00306 0.00306 2.81560 R2 2.87854 -0.00047 0.00000 -0.00249 -0.00249 2.87605 R3 2.12823 -0.00003 0.00000 -0.00008 -0.00008 2.12815 R4 2.12397 0.00011 0.00000 0.00007 0.00007 2.12404 R5 2.63560 -0.00033 0.00000 -0.00085 -0.00085 2.63475 R6 2.08284 0.00007 0.00000 0.00008 0.00008 2.08292 R7 4.09994 0.00017 0.00000 0.00200 0.00201 4.10195 R8 2.81600 -0.00022 0.00000 -0.00081 -0.00081 2.81519 R9 2.63453 0.00014 0.00000 0.00063 0.00063 2.63516 R10 2.08284 0.00004 0.00000 0.00010 0.00010 2.08294 R11 4.10439 -0.00013 0.00000 -0.00309 -0.00309 4.10130 R12 2.12774 0.00016 0.00000 0.00047 0.00047 2.12821 R13 2.12251 0.00029 0.00000 0.00166 0.00166 2.12418 R14 2.63942 0.00007 0.00000 0.00012 0.00012 2.63954 R15 2.07764 -0.00001 0.00000 0.00009 0.00009 2.07773 R16 2.07776 0.00005 0.00000 -0.00003 -0.00003 2.07773 R17 2.66394 -0.00003 0.00000 -0.00005 -0.00005 2.66389 R18 2.81236 -0.00010 0.00000 -0.00001 -0.00001 2.81235 R19 2.30640 0.00002 0.00000 0.00008 0.00008 2.30647 R20 2.66339 0.00019 0.00000 0.00040 0.00040 2.66379 R21 2.81230 0.00005 0.00000 -0.00006 -0.00006 2.81223 R22 2.30638 0.00019 0.00000 0.00009 0.00009 2.30647 R23 2.66456 0.00003 0.00000 -0.00006 -0.00006 2.66451 R24 2.06477 -0.00007 0.00000 -0.00010 -0.00010 2.06467 R25 2.06466 0.00003 0.00000 0.00004 0.00004 2.06470 A1 1.98234 -0.00021 0.00000 -0.00133 -0.00135 1.98098 A2 1.87414 -0.00004 0.00000 -0.00116 -0.00115 1.87300 A3 1.92410 0.00010 0.00000 0.00007 0.00008 1.92418 A4 1.90448 0.00007 0.00000 0.00062 0.00063 1.90511 A5 1.91871 0.00012 0.00000 0.00186 0.00187 1.92057 A6 1.85511 -0.00002 0.00000 -0.00006 -0.00007 1.85504 A7 2.08811 0.00000 0.00000 0.00074 0.00074 2.08885 A8 2.02394 -0.00003 0.00000 -0.00180 -0.00180 2.02214 A9 1.74396 -0.00007 0.00000 -0.00236 -0.00237 1.74159 A10 2.10222 0.00003 0.00000 0.00089 0.00089 2.10311 A11 1.61876 0.00001 0.00000 0.00026 0.00026 1.61902 A12 1.69943 0.00008 0.00000 0.00262 0.00262 1.70205 A13 2.09001 0.00003 0.00000 -0.00110 -0.00110 2.08891 A14 2.02086 0.00002 0.00000 0.00104 0.00105 2.02191 A15 1.73900 0.00011 0.00000 0.00378 0.00377 1.74277 A16 2.10195 -0.00001 0.00000 0.00105 0.00104 2.10299 A17 1.61845 -0.00001 0.00000 -0.00049 -0.00048 1.61797 A18 1.70850 -0.00019 0.00000 -0.00579 -0.00579 1.70271 A19 1.97992 0.00024 0.00000 0.00166 0.00164 1.98155 A20 1.92151 -0.00009 0.00000 -0.00118 -0.00118 1.92033 A21 1.87325 -0.00021 0.00000 -0.00036 -0.00035 1.87290 A22 1.92632 -0.00014 0.00000 -0.00227 -0.00226 1.92406 A23 1.85702 0.00001 0.00000 -0.00239 -0.00240 1.85463 A24 2.06077 0.00004 0.00000 0.00093 0.00092 2.06169 A25 2.10829 -0.00004 0.00000 -0.00057 -0.00057 2.10772 A26 2.10148 0.00000 0.00000 -0.00028 -0.00027 2.10120 A27 2.06265 -0.00009 0.00000 -0.00133 -0.00134 2.06131 A28 2.10705 0.00006 0.00000 0.00083 0.00084 2.10789 A29 2.10065 0.00004 0.00000 0.00067 0.00068 2.10133 A30 1.90266 0.00012 0.00000 0.00071 0.00070 1.90337 A31 2.02657 -0.00005 0.00000 -0.00035 -0.00035 2.02621 A32 2.35395 -0.00007 0.00000 -0.00035 -0.00035 2.35360 A33 1.88346 0.00001 0.00000 0.00005 0.00005 1.88351 A34 1.90404 -0.00018 0.00000 -0.00088 -0.00089 1.90315 A35 2.02585 0.00014 0.00000 0.00061 0.00061 2.02647 A36 2.35329 0.00004 0.00000 0.00028 0.00028 2.35356 A37 1.73900 -0.00012 0.00000 -0.00209 -0.00208 1.73692 A38 1.87485 -0.00003 0.00000 0.00015 0.00015 1.87500 A39 1.56583 -0.00001 0.00000 -0.00043 -0.00043 1.56540 A40 1.86622 0.00017 0.00000 0.00132 0.00132 1.86754 A41 2.10219 -0.00010 0.00000 -0.00062 -0.00062 2.10157 A42 2.19812 0.00000 0.00000 0.00037 0.00037 2.19850 A43 1.73747 0.00008 0.00000 0.00214 0.00214 1.73961 A44 1.87563 -0.00002 0.00000 -0.00030 -0.00030 1.87533 A45 1.56187 0.00003 0.00000 0.00115 0.00115 1.56302 A46 1.86822 -0.00011 0.00000 -0.00114 -0.00115 1.86707 A47 2.10247 -0.00001 0.00000 -0.00110 -0.00110 2.10137 A48 2.19830 0.00008 0.00000 0.00075 0.00075 2.19905 A49 3.85317 0.00002 0.00000 0.00130 0.00128 3.85445 A50 2.10069 0.00024 0.00000 0.00631 0.00631 2.10700 D1 -0.58357 0.00008 0.00000 0.00844 0.00843 -0.57513 D2 2.94629 0.00009 0.00000 0.00871 0.00871 2.95500 D3 1.14339 0.00005 0.00000 0.00751 0.00751 1.15090 D4 1.52367 0.00000 0.00000 0.00759 0.00759 1.53126 D5 -1.22966 0.00001 0.00000 0.00787 0.00787 -1.22180 D6 -3.03256 -0.00003 0.00000 0.00667 0.00666 -3.02589 D7 -2.74567 0.00000 0.00000 0.00691 0.00691 -2.73875 D8 0.78419 0.00002 0.00000 0.00719 0.00719 0.79138 D9 -1.01871 -0.00002 0.00000 0.00599 0.00599 -1.01272 D10 0.01430 -0.00015 0.00000 -0.01282 -0.01282 0.00148 D11 -2.15403 -0.00006 0.00000 -0.01015 -0.01014 -2.16417 D12 -2.07577 -0.00001 0.00000 -0.01093 -0.01093 -2.08671 D13 2.03908 0.00008 0.00000 -0.00826 -0.00825 2.03083 D14 2.17933 -0.00008 0.00000 -0.01227 -0.01227 2.16706 D15 0.01100 0.00000 0.00000 -0.00959 -0.00959 0.00141 D16 0.59818 0.00001 0.00000 0.00151 0.00150 0.59969 D17 -2.71293 0.00000 0.00000 0.00200 0.00200 -2.71093 D18 -2.94928 -0.00002 0.00000 0.00061 0.00061 -2.94867 D19 0.02279 -0.00003 0.00000 0.00111 0.00111 0.02389 D20 -1.20036 0.00009 0.00000 0.00397 0.00397 -1.19639 D21 1.77171 0.00008 0.00000 0.00447 0.00447 1.77618 D22 0.86871 -0.00002 0.00000 -0.00025 -0.00025 0.86846 D23 -1.07515 0.00008 0.00000 0.00022 0.00022 -1.07492 D24 2.97775 -0.00002 0.00000 -0.00096 -0.00096 2.97679 D25 2.97589 -0.00003 0.00000 0.00019 0.00019 2.97608 D26 1.03203 0.00007 0.00000 0.00066 0.00066 1.03270 D27 -1.19826 -0.00003 0.00000 -0.00052 -0.00052 -1.19878 D28 -1.19224 0.00001 0.00000 0.00150 0.00149 -1.19075 D29 -3.13610 0.00011 0.00000 0.00197 0.00197 -3.13413 D30 0.91679 0.00002 0.00000 0.00079 0.00079 0.91758 D31 0.56365 0.00009 0.00000 0.00957 0.00958 0.57322 D32 -1.53704 -0.00015 0.00000 0.00326 0.00326 -1.53378 D33 2.72936 0.00003 0.00000 0.00749 0.00749 2.73685 D34 -2.97018 0.00018 0.00000 0.01246 0.01247 -2.95771 D35 1.21232 -0.00007 0.00000 0.00615 0.00615 1.21847 D36 -0.80447 0.00012 0.00000 0.01038 0.01038 -0.79409 D37 -1.16045 0.00003 0.00000 0.00815 0.00816 -1.15229 D38 3.02205 -0.00022 0.00000 0.00184 0.00185 3.02389 D39 1.00526 -0.00003 0.00000 0.00606 0.00607 1.01133 D40 -0.60085 0.00002 0.00000 0.00049 0.00050 -0.60035 D41 2.71158 -0.00003 0.00000 -0.00072 -0.00072 2.71086 D42 2.95138 -0.00007 0.00000 -0.00250 -0.00250 2.94888 D43 -0.01938 -0.00013 0.00000 -0.00371 -0.00371 -0.02310 D44 1.19207 0.00015 0.00000 0.00441 0.00441 1.19647 D45 -1.77869 0.00010 0.00000 0.00319 0.00319 -1.77550 D46 -0.87352 -0.00007 0.00000 -0.00123 -0.00123 -0.87474 D47 1.06854 0.00005 0.00000 -0.00058 -0.00058 1.06796 D48 -2.98317 0.00004 0.00000 -0.00031 -0.00031 -2.98348 D49 -2.98179 -0.00012 0.00000 -0.00058 -0.00058 -2.98237 D50 -1.03973 0.00001 0.00000 0.00006 0.00006 -1.03966 D51 1.19175 0.00000 0.00000 0.00033 0.00033 1.19208 D52 1.18543 -0.00008 0.00000 -0.00075 -0.00075 1.18468 D53 3.12750 0.00005 0.00000 -0.00010 -0.00011 3.12739 D54 -0.92422 0.00004 0.00000 0.00017 0.00016 -0.92406 D55 0.00667 -0.00011 0.00000 -0.00567 -0.00567 0.00100 D56 2.97808 -0.00006 0.00000 -0.00444 -0.00444 2.97364 D57 -2.96609 -0.00010 0.00000 -0.00613 -0.00613 -2.97222 D58 0.00533 -0.00004 0.00000 -0.00491 -0.00491 0.00042 D59 -0.01470 -0.00004 0.00000 -0.00066 -0.00066 -0.01536 D60 3.12279 0.00005 0.00000 0.00112 0.00112 3.12391 D61 -1.94450 0.00013 0.00000 0.00341 0.00342 -1.94108 D62 0.00519 0.00010 0.00000 0.00359 0.00359 0.00879 D63 2.67932 0.00004 0.00000 0.00101 0.00101 2.68033 D64 1.20230 0.00001 0.00000 0.00115 0.00115 1.20345 D65 -3.13119 -0.00002 0.00000 0.00133 0.00133 -3.12987 D66 -0.45707 -0.00007 0.00000 -0.00126 -0.00125 -0.45832 D67 0.01840 -0.00003 0.00000 -0.00240 -0.00241 0.01600 D68 -3.11994 -0.00002 0.00000 -0.00302 -0.00302 -3.12296 D69 1.93368 0.00007 0.00000 0.00440 0.00440 1.93808 D70 -0.01516 0.00010 0.00000 0.00466 0.00466 -0.01050 D71 -2.68459 -0.00004 0.00000 0.00249 0.00249 -2.68211 D72 -1.21203 0.00005 0.00000 0.00518 0.00518 -1.20685 D73 3.12231 0.00008 0.00000 0.00544 0.00544 3.12775 D74 0.45288 -0.00006 0.00000 0.00327 0.00327 0.45615 D75 0.00532 -0.00001 0.00000 -0.00133 -0.00133 0.00399 D76 -1.84756 -0.00004 0.00000 -0.00314 -0.00314 -1.85069 D77 1.79450 0.00006 0.00000 0.00031 0.00031 1.79481 D78 1.85877 -0.00008 0.00000 -0.00306 -0.00307 1.85570 D79 0.00589 -0.00012 0.00000 -0.00487 -0.00488 0.00102 D80 -2.63524 -0.00002 0.00000 -0.00142 -0.00142 -2.63666 D81 -1.78840 0.00003 0.00000 -0.00106 -0.00106 -1.78946 D82 2.64191 -0.00001 0.00000 -0.00287 -0.00287 2.63904 D83 0.00078 0.00009 0.00000 0.00058 0.00058 0.00137 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.016237 0.001800 NO RMS Displacement 0.004252 0.001200 NO Predicted change in Energy=-1.419142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434400 0.713004 1.353388 2 6 0 1.772195 1.446442 0.101225 3 6 0 1.899023 -1.249255 -0.156562 4 6 0 1.504590 -0.800357 1.208069 5 1 0 2.166644 1.042769 2.142901 6 1 0 0.416680 1.017934 1.720304 7 1 0 2.269448 -1.205953 1.928357 8 1 0 0.521762 -1.261111 1.500092 9 6 0 2.714233 0.914050 -0.778011 10 6 0 2.780172 -0.474872 -0.910512 11 1 0 1.788345 -2.327160 -0.358568 12 1 0 1.558981 2.527851 0.105065 13 1 0 3.274245 1.565465 -1.464249 14 1 0 3.392972 -0.929755 -1.701986 15 6 0 -1.021553 1.123790 -0.219708 16 8 0 -1.603174 -0.091971 0.193584 17 6 0 -0.911553 -1.142194 -0.443369 18 6 0 0.174100 -0.568870 -1.284383 19 6 0 0.105629 0.832731 -1.146843 20 1 0 0.540183 -1.110583 -2.159745 21 1 0 0.408123 1.567130 -1.897121 22 8 0 -1.523785 2.140199 0.232374 23 8 0 -1.310072 -2.270728 -0.204005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489949 0.000000 3 C 2.519182 2.710963 0.000000 4 C 1.521941 2.518893 1.489733 0.000000 5 H 1.126170 2.118250 3.257687 2.170102 0.000000 6 H 1.123995 2.154636 3.295468 2.179935 1.800439 7 H 2.170320 3.258967 2.118012 1.126201 2.261272 8 H 2.179807 3.294124 2.154412 1.124065 2.902879 9 C 2.494244 1.394250 2.393878 2.889107 2.974584 10 C 2.889185 2.393967 1.394465 2.494280 3.464532 11 H 3.506945 3.801545 1.102242 2.205900 4.213892 12 H 2.206241 1.102234 3.801395 3.506643 2.593742 13 H 3.471425 2.172793 3.394691 3.983726 3.809399 14 H 3.983713 3.394820 2.173086 3.471477 4.491981 15 C 2.945350 2.830571 3.763654 3.481708 3.969017 16 O 3.349624 3.710574 3.705035 3.345024 4.393063 17 C 3.489067 3.768305 2.827199 2.946498 4.575823 18 C 3.192083 2.921524 2.170313 2.834803 4.279474 19 C 2.833923 2.170659 2.920887 3.188993 3.887714 20 H 4.057979 3.628804 2.424544 3.516887 5.078884 21 H 3.514055 2.422529 3.631026 4.055791 4.437244 22 O 3.470506 3.370754 4.832729 4.332425 4.298108 23 O 4.342839 4.838479 3.368077 3.475380 5.345539 6 7 8 9 10 6 H 0.000000 7 H 2.902018 0.000000 8 H 2.292070 1.800238 0.000000 9 C 3.395750 3.466507 3.837709 0.000000 10 C 3.838718 2.975650 3.395526 1.396785 0.000000 11 H 4.170471 2.592024 2.489038 3.396858 2.172403 12 H 2.488714 4.215500 4.168712 2.172276 3.396917 13 H 4.313565 4.494457 4.934877 1.099490 2.171108 14 H 4.935978 3.810247 4.313577 2.171182 1.099488 15 C 2.417306 4.568651 3.320736 3.783093 4.181632 16 O 2.764520 4.387207 2.754851 4.538290 4.536448 17 C 3.333442 3.968364 2.417762 4.181681 3.780526 18 C 3.406602 3.888194 2.890220 2.984584 2.634431 19 C 2.889910 4.277288 3.400530 2.635805 2.986446 20 H 4.427258 4.439823 3.662977 3.276404 2.642397 21 H 3.658887 5.078267 4.421868 2.645197 3.281735 22 O 2.690505 5.334951 4.166567 4.526049 5.164187 23 O 4.183292 4.300427 2.697941 5.164041 4.522648 11 12 13 14 15 11 H 0.000000 12 H 4.882489 0.000000 13 H 4.310796 2.516160 0.000000 14 H 2.516415 4.310915 2.509330 0.000000 15 C 4.452400 2.955677 4.494201 5.089423 0.000000 16 O 4.099188 4.107374 5.411535 5.408932 1.409669 17 C 2.949709 4.457976 5.088666 4.489787 2.279651 18 C 2.560176 3.665807 3.768108 3.265848 2.329854 19 C 3.665763 2.559871 3.267687 3.771096 1.488231 20 H 2.506433 4.405169 3.888450 2.894935 3.345921 21 H 4.408816 2.501241 2.898626 3.896387 2.248163 22 O 5.592558 3.109651 5.121517 6.110717 1.220533 23 O 3.102782 5.599406 6.109055 5.114761 3.406793 16 17 18 19 20 16 O 0.000000 17 C 1.409616 0.000000 18 C 2.360196 1.488170 0.000000 19 C 2.360471 2.330206 1.409997 0.000000 20 H 3.342111 2.248218 1.092578 2.234116 0.000000 21 H 3.342002 3.345950 2.234438 1.092595 2.693800 22 O 2.233918 3.406693 3.538703 2.503338 4.533186 23 O 2.234047 1.220532 2.503258 3.539012 2.931603 21 22 23 21 H 0.000000 22 O 2.931795 0.000000 23 O 4.532989 4.437609 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 -0.969673 -0.765552 1.436572 2 6 0 -1.375039 -1.353978 0.129139 3 6 0 -1.366315 1.356953 0.138908 4 6 0 -0.963781 0.756370 1.441433 5 1 0 -1.699313 -1.134726 2.210907 6 1 0 0.039046 -1.155622 1.742667 7 1 0 -1.689034 1.126506 2.219467 8 1 0 0.048508 1.136421 1.748608 9 6 0 -2.308397 -0.691027 -0.666644 10 6 0 -2.304486 0.705743 -0.661275 11 1 0 -1.204045 2.442667 0.039766 12 1 0 -1.218830 -2.439765 0.021499 13 1 0 -2.917908 -1.242734 -1.396708 14 1 0 -2.911141 1.266568 -1.386753 15 6 0 1.423408 -1.141003 -0.238923 16 8 0 2.077641 -0.002539 0.273958 17 6 0 1.427192 1.138644 -0.237543 18 6 0 0.293344 0.706060 -1.098885 19 6 0 0.291416 -0.703935 -1.100548 20 1 0 -0.064433 1.349156 -1.906442 21 1 0 -0.066875 -1.344640 -1.909799 22 8 0 1.882178 -2.220874 0.097396 23 8 0 1.889932 2.216728 0.099069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200274 0.8806981 0.6753407 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5454333376 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001046 0.000048 -0.001453 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504191969014E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047420 0.000119076 -0.000124482 2 6 -0.000119574 -0.000039535 0.000203210 3 6 0.000137878 0.000037392 -0.000063355 4 6 -0.000085533 -0.000131629 0.000057322 5 1 -0.000003384 0.000012164 -0.000006417 6 1 -0.000010025 -0.000008397 -0.000015581 7 1 0.000009548 0.000030855 -0.000010202 8 1 -0.000012444 0.000020709 -0.000030429 9 6 0.000083109 0.000000283 -0.000062853 10 6 -0.000099561 -0.000033133 0.000023116 11 1 -0.000001006 -0.000000938 -0.000026228 12 1 0.000028007 -0.000000065 0.000012008 13 1 0.000009105 -0.000001082 -0.000005107 14 1 -0.000005513 -0.000000301 0.000007111 15 6 -0.000000674 0.000008070 0.000011119 16 8 0.000020731 0.000005456 0.000020917 17 6 -0.000013322 0.000028809 -0.000001988 18 6 0.000018498 -0.000097665 -0.000034289 19 6 -0.000033933 0.000073914 0.000025050 20 1 0.000018717 -0.000026695 0.000014140 21 1 0.000000655 -0.000018680 -0.000004269 22 8 -0.000003516 0.000005039 -0.000008013 23 8 0.000014817 0.000016352 0.000019219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203210 RMS 0.000052736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147184 RMS 0.000022374 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 40 41 42 43 44 45 46 47 48 49 51 52 54 55 56 58 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 --- -0.04779 0.00340 0.00711 0.00899 0.01135 Eigenvalues --- 0.01276 0.01542 0.01939 0.02185 0.02591 Eigenvalues --- 0.02809 0.02993 0.03554 0.03959 0.04113 Eigenvalues --- 0.04205 0.04381 0.04480 0.04755 0.05067 Eigenvalues --- 0.05476 0.05815 0.06325 0.06802 0.07727 Eigenvalues --- 0.08641 0.09170 0.09406 0.09917 0.10359 Eigenvalues --- 0.10431 0.13198 0.13586 0.14433 0.15114 Eigenvalues --- 0.16480 0.17901 0.19332 0.22389 0.28809 Eigenvalues --- 0.31025 0.31673 0.32578 0.34238 0.36336 Eigenvalues --- 0.37509 0.37732 0.38403 0.39140 0.39629 Eigenvalues --- 0.40177 0.40599 0.41062 0.42177 0.43551 Eigenvalues --- 0.45770 0.50294 0.52324 0.56035 0.63309 Eigenvalues --- 0.76647 1.34766 1.36005 Eigenvectors required to have negative eigenvalues: R11 R7 D80 D82 D63 1 -0.52202 -0.46661 0.19631 -0.18934 -0.14368 D66 A43 D76 D71 D17 1 -0.14110 0.13822 -0.13805 0.13014 0.12774 RFO step: Lambda0=3.515675411D-09 Lambda=-4.95064616D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053999 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81560 -0.00015 0.00000 -0.00047 -0.00047 2.81512 R2 2.87605 0.00006 0.00000 0.00031 0.00031 2.87636 R3 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R4 2.12404 0.00000 0.00000 0.00002 0.00002 2.12406 R5 2.63475 0.00010 0.00000 0.00026 0.00026 2.63501 R6 2.08292 -0.00001 0.00000 -0.00001 -0.00001 2.08292 R7 4.10195 -0.00001 0.00000 0.00005 0.00005 4.10200 R8 2.81519 0.00002 0.00000 0.00005 0.00005 2.81524 R9 2.63516 -0.00007 0.00000 -0.00017 -0.00017 2.63498 R10 2.08294 0.00001 0.00000 -0.00001 -0.00001 2.08292 R11 4.10130 -0.00004 0.00000 0.00012 0.00012 4.10141 R12 2.12821 -0.00001 0.00000 -0.00008 -0.00008 2.12814 R13 2.12418 -0.00001 0.00000 -0.00012 -0.00012 2.12406 R14 2.63954 0.00003 0.00000 0.00002 0.00002 2.63956 R15 2.07773 0.00001 0.00000 0.00000 0.00000 2.07774 R16 2.07773 -0.00001 0.00000 0.00000 0.00000 2.07774 R17 2.66389 -0.00001 0.00000 -0.00003 -0.00003 2.66386 R18 2.81235 -0.00001 0.00000 0.00000 0.00000 2.81235 R19 2.30647 0.00000 0.00000 -0.00001 -0.00001 2.30647 R20 2.66379 0.00001 0.00000 0.00000 0.00000 2.66378 R21 2.81223 0.00000 0.00000 0.00002 0.00002 2.81225 R22 2.30647 -0.00002 0.00000 0.00000 0.00000 2.30647 R23 2.66451 0.00006 0.00000 0.00014 0.00014 2.66465 R24 2.06467 0.00001 0.00000 0.00000 0.00000 2.06467 R25 2.06470 -0.00001 0.00000 -0.00004 -0.00004 2.06467 A1 1.98098 0.00003 0.00000 0.00010 0.00010 1.98108 A2 1.87300 -0.00001 0.00000 0.00006 0.00006 1.87305 A3 1.92418 -0.00002 0.00000 0.00003 0.00003 1.92421 A4 1.90511 -0.00001 0.00000 0.00010 0.00010 1.90521 A5 1.92057 0.00000 0.00000 -0.00022 -0.00022 1.92035 A6 1.85504 0.00001 0.00000 -0.00005 -0.00005 1.85499 A7 2.08885 0.00001 0.00000 0.00005 0.00005 2.08890 A8 2.02214 0.00000 0.00000 0.00017 0.00017 2.02231 A9 1.74159 -0.00003 0.00000 0.00008 0.00008 1.74168 A10 2.10311 0.00000 0.00000 -0.00034 -0.00034 2.10277 A11 1.61902 0.00001 0.00000 -0.00010 -0.00010 1.61892 A12 1.70205 0.00001 0.00000 0.00031 0.00031 1.70236 A13 2.08891 0.00001 0.00000 0.00004 0.00004 2.08895 A14 2.02191 0.00000 0.00000 0.00013 0.00013 2.02204 A15 1.74277 -0.00005 0.00000 -0.00014 -0.00014 1.74263 A16 2.10299 0.00000 0.00000 0.00005 0.00005 2.10304 A17 1.61797 0.00003 0.00000 -0.00010 -0.00010 1.61787 A18 1.70271 0.00000 0.00000 -0.00032 -0.00032 1.70239 A19 1.98155 -0.00002 0.00000 -0.00008 -0.00008 1.98147 A20 1.92033 0.00001 0.00000 -0.00014 -0.00014 1.92019 A21 1.87290 0.00001 0.00000 0.00013 0.00013 1.87303 A22 1.92406 0.00000 0.00000 0.00011 0.00011 1.92417 A23 1.85463 0.00002 0.00000 0.00036 0.00036 1.85498 A24 2.06169 -0.00002 0.00000 -0.00010 -0.00010 2.06159 A25 2.10772 0.00002 0.00000 0.00007 0.00007 2.10779 A26 2.10120 0.00001 0.00000 0.00004 0.00004 2.10124 A27 2.06131 0.00002 0.00000 0.00015 0.00015 2.06147 A28 2.10789 -0.00001 0.00000 -0.00010 -0.00010 2.10779 A29 2.10133 -0.00001 0.00000 -0.00007 -0.00007 2.10126 A30 1.90337 -0.00001 0.00000 -0.00007 -0.00007 1.90330 A31 2.02621 0.00001 0.00000 0.00009 0.00009 2.02630 A32 2.35360 0.00000 0.00000 -0.00002 -0.00002 2.35358 A33 1.88351 0.00001 0.00000 0.00001 0.00001 1.88352 A34 1.90315 0.00001 0.00000 0.00011 0.00011 1.90325 A35 2.02647 -0.00001 0.00000 -0.00009 -0.00009 2.02638 A36 2.35356 0.00000 0.00000 -0.00002 -0.00002 2.35355 A37 1.73692 0.00000 0.00000 0.00013 0.00013 1.73705 A38 1.87500 0.00001 0.00000 0.00008 0.00008 1.87508 A39 1.56540 -0.00002 0.00000 -0.00043 -0.00043 1.56498 A40 1.86754 -0.00003 0.00000 -0.00018 -0.00018 1.86736 A41 2.10157 0.00003 0.00000 0.00021 0.00021 2.10178 A42 2.19850 0.00001 0.00000 0.00012 0.00012 2.19861 A43 1.73961 -0.00003 0.00000 -0.00010 -0.00010 1.73951 A44 1.87533 -0.00001 0.00000 -0.00008 -0.00008 1.87525 A45 1.56302 0.00003 0.00000 0.00023 0.00023 1.56326 A46 1.86707 0.00002 0.00000 0.00012 0.00012 1.86719 A47 2.10137 0.00000 0.00000 -0.00012 -0.00012 2.10125 A48 2.19905 -0.00002 0.00000 -0.00005 -0.00005 2.19900 A49 3.85445 0.00000 0.00000 0.00004 0.00004 3.85449 A50 2.10700 -0.00002 0.00000 -0.00039 -0.00039 2.10661 D1 -0.57513 0.00002 0.00000 0.00028 0.00028 -0.57485 D2 2.95500 0.00001 0.00000 0.00067 0.00067 2.95567 D3 1.15090 0.00001 0.00000 0.00022 0.00022 1.15112 D4 1.53126 0.00002 0.00000 0.00050 0.00050 1.53176 D5 -1.22180 0.00001 0.00000 0.00089 0.00089 -1.22091 D6 -3.02589 0.00001 0.00000 0.00044 0.00044 -3.02546 D7 -2.73875 0.00001 0.00000 0.00048 0.00048 -2.73827 D8 0.79138 0.00001 0.00000 0.00088 0.00088 0.79225 D9 -1.01272 0.00001 0.00000 0.00042 0.00042 -1.01230 D10 0.00148 0.00001 0.00000 -0.00034 -0.00034 0.00114 D11 -2.16417 0.00001 0.00000 -0.00031 -0.00031 -2.16448 D12 -2.08671 0.00001 0.00000 -0.00054 -0.00054 -2.08725 D13 2.03083 0.00001 0.00000 -0.00051 -0.00051 2.03032 D14 2.16706 0.00000 0.00000 -0.00040 -0.00040 2.16666 D15 0.00141 0.00001 0.00000 -0.00038 -0.00038 0.00103 D16 0.59969 -0.00001 0.00000 0.00021 0.00021 0.59990 D17 -2.71093 -0.00001 0.00000 0.00020 0.00020 -2.71073 D18 -2.94867 0.00000 0.00000 -0.00008 -0.00008 -2.94876 D19 0.02389 -0.00001 0.00000 -0.00009 -0.00009 0.02380 D20 -1.19639 0.00002 0.00000 0.00017 0.00017 -1.19622 D21 1.77618 0.00001 0.00000 0.00016 0.00016 1.77634 D22 0.86846 0.00000 0.00000 0.00058 0.00058 0.86904 D23 -1.07492 -0.00001 0.00000 0.00052 0.00052 -1.07441 D24 2.97679 0.00000 0.00000 0.00049 0.00049 2.97728 D25 2.97608 0.00000 0.00000 0.00062 0.00062 2.97670 D26 1.03270 -0.00001 0.00000 0.00056 0.00056 1.03325 D27 -1.19878 0.00001 0.00000 0.00053 0.00053 -1.19824 D28 -1.19075 0.00000 0.00000 0.00030 0.00030 -1.19044 D29 -3.13413 -0.00001 0.00000 0.00024 0.00024 -3.13389 D30 0.91758 0.00001 0.00000 0.00021 0.00021 0.91780 D31 0.57322 -0.00002 0.00000 0.00000 0.00000 0.57322 D32 -1.53378 0.00000 0.00000 0.00039 0.00039 -1.53339 D33 2.73685 -0.00002 0.00000 -0.00016 -0.00016 2.73668 D34 -2.95771 0.00000 0.00000 0.00059 0.00059 -2.95712 D35 1.21847 0.00003 0.00000 0.00098 0.00098 1.21945 D36 -0.79409 0.00000 0.00000 0.00043 0.00043 -0.79366 D37 -1.15229 -0.00002 0.00000 0.00019 0.00019 -1.15210 D38 3.02389 0.00000 0.00000 0.00058 0.00058 3.02447 D39 1.01133 -0.00003 0.00000 0.00003 0.00003 1.01136 D40 -0.60035 0.00004 0.00000 0.00049 0.00049 -0.59985 D41 2.71086 0.00002 0.00000 0.00056 0.00056 2.71142 D42 2.94888 0.00001 0.00000 -0.00015 -0.00015 2.94874 D43 -0.02310 0.00000 0.00000 -0.00008 -0.00008 -0.02318 D44 1.19647 0.00000 0.00000 0.00028 0.00028 1.19676 D45 -1.77550 -0.00002 0.00000 0.00035 0.00035 -1.77516 D46 -0.87474 0.00004 0.00000 0.00065 0.00065 -0.87410 D47 1.06796 0.00001 0.00000 0.00053 0.00053 1.06849 D48 -2.98348 0.00002 0.00000 0.00051 0.00051 -2.98298 D49 -2.98237 0.00004 0.00000 0.00065 0.00065 -2.98172 D50 -1.03966 0.00000 0.00000 0.00053 0.00053 -1.03913 D51 1.19208 0.00001 0.00000 0.00051 0.00051 1.19259 D52 1.18468 0.00003 0.00000 0.00066 0.00066 1.18534 D53 3.12739 0.00000 0.00000 0.00054 0.00054 3.12793 D54 -0.92406 0.00001 0.00000 0.00052 0.00052 -0.92354 D55 0.00100 -0.00001 0.00000 -0.00056 -0.00056 0.00044 D56 2.97364 0.00000 0.00000 -0.00063 -0.00063 2.97302 D57 -2.97222 -0.00001 0.00000 -0.00055 -0.00055 -2.97277 D58 0.00042 0.00000 0.00000 -0.00062 -0.00062 -0.00020 D59 -0.01536 -0.00001 0.00000 -0.00052 -0.00052 -0.01588 D60 3.12391 0.00000 0.00000 -0.00079 -0.00079 3.12312 D61 -1.94108 0.00002 0.00000 0.00072 0.00072 -1.94036 D62 0.00879 0.00001 0.00000 0.00063 0.00063 0.00941 D63 2.68033 0.00001 0.00000 0.00053 0.00053 2.68086 D64 1.20345 0.00001 0.00000 0.00106 0.00106 1.20451 D65 -3.12987 0.00000 0.00000 0.00097 0.00097 -3.12890 D66 -0.45832 0.00000 0.00000 0.00087 0.00087 -0.45745 D67 0.01600 0.00001 0.00000 0.00023 0.00023 0.01622 D68 -3.12296 -0.00001 0.00000 0.00011 0.00011 -3.12285 D69 1.93808 0.00000 0.00000 0.00025 0.00025 1.93833 D70 -0.01050 0.00000 0.00000 0.00017 0.00017 -0.01033 D71 -2.68211 -0.00002 0.00000 -0.00013 -0.00013 -2.68224 D72 -1.20685 0.00002 0.00000 0.00039 0.00039 -1.20646 D73 3.12775 0.00002 0.00000 0.00031 0.00031 3.12806 D74 0.45615 0.00000 0.00000 0.00001 0.00001 0.45616 D75 0.00399 -0.00002 0.00000 -0.00067 -0.00067 0.00332 D76 -1.85069 0.00001 0.00000 -0.00057 -0.00057 -1.85127 D77 1.79481 0.00000 0.00000 -0.00045 -0.00045 1.79436 D78 1.85570 -0.00003 0.00000 -0.00057 -0.00057 1.85513 D79 0.00102 0.00000 0.00000 -0.00047 -0.00047 0.00054 D80 -2.63666 -0.00001 0.00000 -0.00035 -0.00035 -2.63701 D81 -1.78946 -0.00001 0.00000 -0.00023 -0.00023 -1.78969 D82 2.63904 0.00002 0.00000 -0.00013 -0.00013 2.63891 D83 0.00137 0.00001 0.00000 0.00000 0.00000 0.00136 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002925 0.001800 NO RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-2.457822D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434194 0.712682 1.353360 2 6 0 1.771999 1.446286 0.101594 3 6 0 1.899325 -1.249424 -0.156784 4 6 0 1.504866 -0.800814 1.207963 5 1 0 2.165970 1.042699 2.143198 6 1 0 0.416196 1.017066 1.719989 7 1 0 2.270065 -1.205807 1.928165 8 1 0 0.522204 -1.261725 1.500054 9 6 0 2.714254 0.914160 -0.777786 10 6 0 2.780070 -0.474736 -0.910723 11 1 0 1.788500 -2.327226 -0.359223 12 1 0 1.559120 2.527758 0.105603 13 1 0 3.274421 1.565769 -1.463714 14 1 0 3.392501 -0.929350 -1.702641 15 6 0 -1.021627 1.124247 -0.220181 16 8 0 -1.603009 -0.091340 0.193905 17 6 0 -0.911521 -1.141836 -0.442737 18 6 0 0.174068 -0.569021 -1.284199 19 6 0 0.105722 0.832689 -1.146959 20 1 0 0.540177 -1.111072 -2.159341 21 1 0 0.408396 1.566846 -1.897373 22 8 0 -1.524262 2.140929 0.230826 23 8 0 -1.310037 -2.270226 -0.202701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489700 0.000000 3 C 2.519273 2.711056 0.000000 4 C 1.522106 2.518904 1.489760 0.000000 5 H 1.126167 2.118076 3.258043 2.170315 0.000000 6 H 1.124005 2.154446 3.295288 2.179922 1.800409 7 H 2.170180 3.258532 2.118103 1.126161 2.261162 8 H 2.179800 3.294086 2.154467 1.124002 2.902753 9 C 2.494179 1.394386 2.393918 2.889110 2.974775 10 C 2.889189 2.394018 1.394373 2.494254 3.464991 11 H 3.507066 3.801581 1.102235 2.206004 4.214379 12 H 2.206128 1.102231 3.801537 3.506784 2.593350 13 H 3.471325 2.172956 3.394741 3.983705 3.809473 14 H 3.983764 3.394840 2.172946 3.471499 4.492642 15 C 2.945586 2.830476 3.764345 3.482618 3.969004 16 O 3.348939 3.709918 3.705467 3.345229 4.392151 17 C 3.488206 3.767752 2.827402 2.946189 4.574954 18 C 3.191770 2.921518 2.170375 2.834718 4.279296 19 C 2.833872 2.170683 2.921071 3.189294 3.887655 20 H 4.057636 3.628952 2.424182 3.516479 5.078757 21 H 3.514132 2.422770 3.630964 4.056005 4.437343 22 O 3.471661 3.371137 4.833806 4.334082 4.298964 23 O 4.341644 4.837769 3.368108 3.474597 5.344281 6 7 8 9 10 6 H 0.000000 7 H 2.901953 0.000000 8 H 2.291833 1.800395 0.000000 9 C 3.395665 3.466083 3.837722 0.000000 10 C 3.838492 2.975542 3.395461 1.396795 0.000000 11 H 4.170207 2.592610 2.489118 3.396880 2.172345 12 H 2.488917 4.215054 4.168917 2.172190 3.396853 13 H 4.313525 4.493908 4.934911 1.099491 2.171139 14 H 4.935719 3.810385 4.313506 2.171152 1.099490 15 C 2.417247 4.569440 3.321971 3.783103 4.181686 16 O 2.763093 4.387528 2.755423 4.538058 4.536362 17 C 3.331827 3.968344 2.417514 4.181581 3.780460 18 C 3.405796 3.888185 2.890173 2.984766 2.634317 19 C 2.889599 4.277410 3.400986 2.635786 2.986186 20 H 4.426460 4.439503 3.662539 3.276716 2.642176 21 H 3.658911 5.078204 4.422248 2.645082 3.281216 22 O 2.691849 5.336527 4.168575 4.526288 5.164505 23 O 4.181256 4.300082 2.696953 5.163909 4.522616 11 12 13 14 15 11 H 0.000000 12 H 4.882576 0.000000 13 H 4.310832 2.516036 0.000000 14 H 2.516277 4.310757 2.509312 0.000000 15 C 4.452956 2.955712 4.494146 5.089153 0.000000 16 O 4.099691 4.106888 5.411380 5.408721 1.409654 17 C 2.949955 4.457652 5.088775 4.489668 2.279647 18 C 2.559933 3.666055 3.768520 3.265462 2.330017 19 C 3.665697 2.560182 3.267781 3.770475 1.488233 20 H 2.505547 4.405598 3.889147 2.894365 3.346076 21 H 4.408445 2.501885 2.898648 3.895356 2.248073 22 O 5.593474 3.110074 5.121487 6.110603 1.220529 23 O 3.103011 5.598907 6.109195 5.114845 3.406748 16 17 18 19 20 16 O 0.000000 17 C 1.409614 0.000000 18 C 2.360290 1.488180 0.000000 19 C 2.360404 2.330121 1.410071 0.000000 20 H 3.342284 2.248356 1.092579 2.234251 0.000000 21 H 3.341971 3.345909 2.234462 1.092575 2.693926 22 O 2.233962 3.406712 3.538849 2.503324 4.533246 23 O 2.233982 1.220531 2.503258 3.538938 2.931786 21 22 23 21 H 0.000000 22 O 2.931547 0.000000 23 O 4.532995 4.437581 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 -0.968972 -0.764784 1.437067 2 6 0 -1.373956 -1.354548 0.130402 3 6 0 -1.367504 1.356490 0.137795 4 6 0 -0.964543 0.757310 1.440864 5 1 0 -1.697915 -1.134221 2.211929 6 1 0 0.040299 -1.153437 1.743187 7 1 0 -1.690416 1.126919 2.218512 8 1 0 0.047340 1.138380 1.747879 9 6 0 -2.307973 -0.692971 -0.665990 10 6 0 -2.304859 0.703814 -0.661990 11 1 0 -1.205807 2.442176 0.037485 12 1 0 -1.217374 -2.440367 0.023658 13 1 0 -2.917279 -1.245776 -1.395396 14 1 0 -2.911530 1.263519 -1.388323 15 6 0 1.424180 -1.140521 -0.238678 16 8 0 2.077442 -0.001530 0.274227 17 6 0 1.426410 1.139125 -0.237705 18 6 0 0.292929 0.705777 -1.099162 19 6 0 0.291778 -0.704293 -1.100193 20 1 0 -0.065265 1.348419 -1.906898 21 1 0 -0.066262 -1.345507 -1.909125 22 8 0 1.884013 -2.220055 0.097255 23 8 0 1.888453 2.217523 0.098847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200217 0.8806910 0.6753285 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5450777440 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000243 0.000002 -0.000296 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504194876835E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028301 -0.000028960 -0.000009616 2 6 0.000054411 -0.000007803 -0.000033223 3 6 0.000052054 0.000025966 0.000005316 4 6 -0.000031063 0.000002578 0.000035196 5 1 0.000003323 -0.000004440 -0.000002618 6 1 -0.000011903 -0.000002164 -0.000008401 7 1 0.000007546 -0.000006925 -0.000004412 8 1 -0.000021695 -0.000007874 -0.000016986 9 6 -0.000014568 0.000021607 0.000014464 10 6 -0.000029510 0.000010625 -0.000017214 11 1 0.000010837 -0.000008271 -0.000008676 12 1 0.000002715 0.000004317 0.000012728 13 1 -0.000005719 -0.000002745 -0.000001601 14 1 0.000010130 0.000000443 0.000008806 15 6 0.000018035 -0.000016400 -0.000011807 16 8 0.000007653 0.000012978 0.000015614 17 6 -0.000001752 0.000009345 -0.000009658 18 6 -0.000024832 0.000014982 0.000010960 19 6 -0.000021814 0.000013740 -0.000002116 20 1 -0.000003411 -0.000017753 0.000013383 21 1 0.000013958 -0.000010745 -0.000012744 22 8 0.000003942 -0.000000324 0.000008152 23 8 0.000009961 -0.000002179 0.000014456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054411 RMS 0.000016988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039505 RMS 0.000011330 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 40 41 42 43 44 45 46 47 48 49 51 52 54 55 56 58 59 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 --- -0.04799 0.00331 0.00643 0.00839 0.01097 Eigenvalues --- 0.01215 0.01479 0.01859 0.02046 0.02553 Eigenvalues --- 0.02780 0.02989 0.03541 0.03998 0.04100 Eigenvalues --- 0.04194 0.04374 0.04480 0.04749 0.05012 Eigenvalues --- 0.05484 0.05748 0.06333 0.06673 0.07653 Eigenvalues --- 0.08645 0.09111 0.09392 0.09905 0.10353 Eigenvalues --- 0.10430 0.13171 0.13567 0.14457 0.14904 Eigenvalues --- 0.16444 0.17862 0.19293 0.22396 0.28822 Eigenvalues --- 0.31050 0.31732 0.32603 0.34319 0.36333 Eigenvalues --- 0.37515 0.37750 0.38410 0.39143 0.39624 Eigenvalues --- 0.40171 0.40610 0.41052 0.42189 0.43553 Eigenvalues --- 0.45825 0.50616 0.52430 0.56062 0.63292 Eigenvalues --- 0.76626 1.34762 1.35987 Eigenvectors required to have negative eigenvalues: R11 R7 D80 D82 D66 1 -0.52838 -0.45429 0.19847 -0.18578 -0.15040 D63 A43 D71 D1 R23 1 -0.14956 0.13933 0.13177 -0.12943 0.12524 RFO step: Lambda0=1.109909447D-08 Lambda=-3.12821272D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087113 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81512 0.00002 0.00000 0.00021 0.00021 2.81533 R2 2.87636 -0.00002 0.00000 -0.00011 -0.00011 2.87626 R3 2.12815 0.00000 0.00000 -0.00002 -0.00002 2.12813 R4 2.12406 0.00001 0.00000 0.00002 0.00002 2.12408 R5 2.63501 -0.00003 0.00000 0.00000 0.00000 2.63501 R6 2.08292 0.00000 0.00000 0.00004 0.00004 2.08296 R7 4.10200 -0.00001 0.00000 -0.00048 -0.00048 4.10151 R8 2.81524 0.00000 0.00000 0.00004 0.00004 2.81527 R9 2.63498 0.00000 0.00000 0.00009 0.00009 2.63508 R10 2.08292 0.00001 0.00000 0.00002 0.00002 2.08294 R11 4.10141 -0.00001 0.00000 -0.00032 -0.00032 4.10109 R12 2.12814 0.00000 0.00000 -0.00001 -0.00001 2.12813 R13 2.12406 0.00002 0.00000 0.00005 0.00005 2.12410 R14 2.63956 0.00001 0.00000 -0.00015 -0.00015 2.63941 R15 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07772 R16 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 R17 2.66386 -0.00001 0.00000 0.00001 0.00001 2.66387 R18 2.81235 -0.00002 0.00000 -0.00001 -0.00001 2.81235 R19 2.30647 0.00000 0.00000 0.00000 0.00000 2.30647 R20 2.66378 0.00001 0.00000 -0.00001 -0.00001 2.66377 R21 2.81225 -0.00001 0.00000 -0.00005 -0.00005 2.81220 R22 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R23 2.66465 -0.00002 0.00000 0.00008 0.00008 2.66473 R24 2.06467 0.00000 0.00000 0.00001 0.00001 2.06468 R25 2.06467 0.00001 0.00000 0.00003 0.00003 2.06470 A1 1.98108 0.00001 0.00000 0.00006 0.00006 1.98114 A2 1.87305 0.00000 0.00000 -0.00003 -0.00003 1.87302 A3 1.92421 -0.00001 0.00000 0.00001 0.00001 1.92422 A4 1.90521 -0.00001 0.00000 0.00005 0.00005 1.90525 A5 1.92035 0.00001 0.00000 -0.00014 -0.00014 1.92022 A6 1.85499 0.00001 0.00000 0.00005 0.00005 1.85505 A7 2.08890 0.00001 0.00000 0.00014 0.00014 2.08904 A8 2.02231 0.00000 0.00000 -0.00025 -0.00025 2.02205 A9 1.74168 -0.00004 0.00000 -0.00015 -0.00015 1.74153 A10 2.10277 0.00000 0.00000 -0.00013 -0.00013 2.10265 A11 1.61892 0.00002 0.00000 -0.00001 -0.00001 1.61891 A12 1.70236 0.00001 0.00000 0.00077 0.00077 1.70313 A13 2.08895 0.00002 0.00000 0.00012 0.00012 2.08907 A14 2.02204 -0.00001 0.00000 0.00004 0.00004 2.02208 A15 1.74263 -0.00003 0.00000 -0.00027 -0.00027 1.74236 A16 2.10304 0.00000 0.00000 -0.00011 -0.00011 2.10293 A17 1.61787 0.00002 0.00000 0.00027 0.00027 1.61814 A18 1.70239 0.00001 0.00000 -0.00014 -0.00014 1.70225 A19 1.98147 -0.00001 0.00000 -0.00015 -0.00015 1.98132 A20 1.92019 0.00002 0.00000 0.00004 0.00004 1.92023 A21 1.87303 0.00000 0.00000 0.00002 0.00002 1.87305 A22 1.92417 -0.00001 0.00000 -0.00014 -0.00014 1.92403 A23 1.85498 0.00001 0.00000 0.00010 0.00010 1.85509 A24 2.06159 0.00000 0.00000 -0.00009 -0.00010 2.06149 A25 2.10779 0.00000 0.00000 0.00000 0.00000 2.10779 A26 2.10124 0.00000 0.00000 0.00006 0.00006 2.10129 A27 2.06147 0.00000 0.00000 0.00004 0.00004 2.06150 A28 2.10779 0.00000 0.00000 -0.00004 -0.00004 2.10776 A29 2.10126 0.00000 0.00000 0.00004 0.00004 2.10130 A30 1.90330 0.00000 0.00000 0.00004 0.00004 1.90333 A31 2.02630 0.00000 0.00000 -0.00003 -0.00003 2.02627 A32 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A33 1.88352 0.00000 0.00000 -0.00002 -0.00002 1.88350 A34 1.90325 -0.00001 0.00000 0.00002 0.00002 1.90327 A35 2.02638 0.00000 0.00000 0.00002 0.00002 2.02640 A36 2.35355 0.00000 0.00000 -0.00003 -0.00003 2.35351 A37 1.73705 -0.00002 0.00000 0.00031 0.00031 1.73736 A38 1.87508 0.00000 0.00000 -0.00005 -0.00005 1.87503 A39 1.56498 0.00000 0.00000 -0.00011 -0.00011 1.56487 A40 1.86736 0.00000 0.00000 0.00002 0.00002 1.86739 A41 2.10178 0.00000 0.00000 -0.00017 -0.00017 2.10160 A42 2.19861 0.00000 0.00000 0.00008 0.00008 2.19869 A43 1.73951 -0.00002 0.00000 0.00001 0.00001 1.73952 A44 1.87525 0.00000 0.00000 0.00003 0.00003 1.87529 A45 1.56326 0.00001 0.00000 0.00040 0.00040 1.56366 A46 1.86719 0.00000 0.00000 -0.00006 -0.00006 1.86713 A47 2.10125 0.00001 0.00000 -0.00004 -0.00004 2.10121 A48 2.19900 -0.00001 0.00000 -0.00014 -0.00014 2.19886 A49 3.85449 -0.00001 0.00000 -0.00013 -0.00013 3.85437 A50 2.10661 -0.00001 0.00000 0.00011 0.00011 2.10672 D1 -0.57485 0.00002 0.00000 0.00054 0.00054 -0.57431 D2 2.95567 0.00001 0.00000 0.00121 0.00121 2.95688 D3 1.15112 0.00002 0.00000 0.00048 0.00048 1.15160 D4 1.53176 0.00000 0.00000 0.00062 0.00062 1.53237 D5 -1.22091 -0.00001 0.00000 0.00128 0.00128 -1.21962 D6 -3.02546 0.00001 0.00000 0.00055 0.00055 -3.02490 D7 -2.73827 0.00001 0.00000 0.00067 0.00067 -2.73761 D8 0.79225 0.00000 0.00000 0.00134 0.00134 0.79359 D9 -1.01230 0.00001 0.00000 0.00060 0.00060 -1.01170 D10 0.00114 0.00000 0.00000 -0.00071 -0.00071 0.00043 D11 -2.16448 0.00001 0.00000 -0.00045 -0.00045 -2.16493 D12 -2.08725 0.00000 0.00000 -0.00074 -0.00074 -2.08799 D13 2.03032 0.00001 0.00000 -0.00048 -0.00048 2.02984 D14 2.16666 0.00000 0.00000 -0.00076 -0.00076 2.16590 D15 0.00103 0.00001 0.00000 -0.00050 -0.00050 0.00054 D16 0.59990 -0.00002 0.00000 0.00003 0.00003 0.59993 D17 -2.71073 -0.00002 0.00000 -0.00021 -0.00021 -2.71094 D18 -2.94876 -0.00001 0.00000 -0.00070 -0.00070 -2.94945 D19 0.02380 -0.00001 0.00000 -0.00094 -0.00094 0.02287 D20 -1.19622 0.00001 0.00000 0.00018 0.00018 -1.19603 D21 1.77634 0.00001 0.00000 -0.00006 -0.00006 1.77628 D22 0.86904 -0.00001 0.00000 0.00088 0.00088 0.86993 D23 -1.07441 0.00000 0.00000 0.00094 0.00094 -1.07347 D24 2.97728 0.00000 0.00000 0.00092 0.00092 2.97820 D25 2.97670 0.00000 0.00000 0.00100 0.00100 2.97770 D26 1.03325 0.00000 0.00000 0.00106 0.00106 1.03431 D27 -1.19824 0.00001 0.00000 0.00104 0.00104 -1.19720 D28 -1.19044 0.00000 0.00000 0.00098 0.00098 -1.18947 D29 -3.13389 0.00001 0.00000 0.00103 0.00103 -3.13286 D30 0.91780 0.00001 0.00000 0.00101 0.00101 0.91881 D31 0.57322 -0.00001 0.00000 0.00038 0.00038 0.57360 D32 -1.53339 -0.00001 0.00000 0.00027 0.00027 -1.53312 D33 2.73668 -0.00001 0.00000 0.00021 0.00021 2.73689 D34 -2.95712 0.00000 0.00000 0.00048 0.00048 -2.95664 D35 1.21945 0.00000 0.00000 0.00037 0.00037 1.21983 D36 -0.79366 0.00000 0.00000 0.00031 0.00031 -0.79335 D37 -1.15210 -0.00002 0.00000 0.00019 0.00019 -1.15192 D38 3.02447 -0.00001 0.00000 0.00008 0.00008 3.02455 D39 1.01136 -0.00001 0.00000 0.00002 0.00002 1.01138 D40 -0.59985 0.00002 0.00000 0.00020 0.00020 -0.59966 D41 2.71142 0.00001 0.00000 -0.00008 -0.00008 2.71134 D42 2.94874 0.00001 0.00000 0.00005 0.00005 2.94879 D43 -0.02318 0.00000 0.00000 -0.00023 -0.00023 -0.02341 D44 1.19676 -0.00001 0.00000 0.00006 0.00006 1.19682 D45 -1.77516 -0.00002 0.00000 -0.00022 -0.00022 -1.77537 D46 -0.87410 0.00003 0.00000 0.00110 0.00110 -0.87300 D47 1.06849 0.00003 0.00000 0.00124 0.00124 1.06973 D48 -2.98298 0.00003 0.00000 0.00127 0.00127 -2.98171 D49 -2.98172 0.00002 0.00000 0.00095 0.00095 -2.98076 D50 -1.03913 0.00002 0.00000 0.00109 0.00109 -1.03804 D51 1.19259 0.00001 0.00000 0.00112 0.00112 1.19371 D52 1.18534 0.00001 0.00000 0.00104 0.00104 1.18638 D53 3.12793 0.00001 0.00000 0.00118 0.00118 3.12911 D54 -0.92354 0.00001 0.00000 0.00121 0.00121 -0.92233 D55 0.00044 -0.00001 0.00000 -0.00044 -0.00044 0.00000 D56 2.97302 0.00000 0.00000 -0.00017 -0.00017 2.97285 D57 -2.97277 -0.00001 0.00000 -0.00020 -0.00020 -2.97297 D58 -0.00020 0.00000 0.00000 0.00007 0.00007 -0.00013 D59 -0.01588 0.00000 0.00000 -0.00070 -0.00070 -0.01658 D60 3.12312 0.00000 0.00000 -0.00089 -0.00089 3.12224 D61 -1.94036 0.00001 0.00000 0.00097 0.00097 -1.93939 D62 0.00941 0.00000 0.00000 0.00099 0.00099 0.01041 D63 2.68086 0.00001 0.00000 0.00050 0.00050 2.68136 D64 1.20451 0.00000 0.00000 0.00120 0.00120 1.20571 D65 -3.12890 -0.00001 0.00000 0.00123 0.00123 -3.12767 D66 -0.45745 0.00000 0.00000 0.00073 0.00073 -0.45672 D67 0.01622 0.00000 0.00000 0.00016 0.00016 0.01638 D68 -3.12285 -0.00001 0.00000 0.00005 0.00005 -3.12280 D69 1.93833 -0.00001 0.00000 0.00054 0.00054 1.93887 D70 -0.01033 0.00000 0.00000 0.00046 0.00046 -0.00987 D71 -2.68224 -0.00001 0.00000 0.00056 0.00056 -2.68168 D72 -1.20646 0.00001 0.00000 0.00067 0.00067 -1.20579 D73 3.12806 0.00001 0.00000 0.00060 0.00060 3.12866 D74 0.45616 0.00000 0.00000 0.00069 0.00069 0.45685 D75 0.00332 -0.00001 0.00000 -0.00120 -0.00120 0.00212 D76 -1.85127 0.00002 0.00000 -0.00120 -0.00120 -1.85247 D77 1.79436 0.00000 0.00000 -0.00070 -0.00070 1.79366 D78 1.85513 -0.00002 0.00000 -0.00086 -0.00086 1.85427 D79 0.00054 0.00000 0.00000 -0.00086 -0.00086 -0.00032 D80 -2.63701 -0.00001 0.00000 -0.00036 -0.00036 -2.63737 D81 -1.78969 -0.00001 0.00000 -0.00105 -0.00105 -1.79074 D82 2.63891 0.00002 0.00000 -0.00105 -0.00105 2.63786 D83 0.00136 0.00000 0.00000 -0.00055 -0.00055 0.00081 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004431 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-1.508562D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433674 0.712016 1.353314 2 6 0 1.771813 1.446105 0.101793 3 6 0 1.899681 -1.249391 -0.157211 4 6 0 1.505170 -0.801367 1.207735 5 1 0 2.164811 1.042319 2.143611 6 1 0 0.415257 1.015702 1.719392 7 1 0 2.270656 -1.206169 1.927732 8 1 0 0.522721 -1.262893 1.499665 9 6 0 2.714320 0.914472 -0.777619 10 6 0 2.780209 -0.474290 -0.911069 11 1 0 1.789041 -2.327137 -0.360109 12 1 0 1.559382 2.527685 0.106593 13 1 0 3.274405 1.566417 -1.463284 14 1 0 3.392689 -0.928613 -1.703117 15 6 0 -1.021593 1.124977 -0.220942 16 8 0 -1.602810 -0.090247 0.194451 17 6 0 -0.911504 -1.141284 -0.441482 18 6 0 0.173903 -0.569228 -1.283643 19 6 0 0.106069 0.832616 -1.147079 20 1 0 0.539313 -1.111919 -2.158684 21 1 0 0.409024 1.566194 -1.897969 22 8 0 -1.524725 2.142074 0.228575 23 8 0 -1.309917 -2.269485 -0.200356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489809 0.000000 3 C 2.519119 2.710928 0.000000 4 C 1.522049 2.518996 1.489779 0.000000 5 H 1.126158 2.118139 3.258222 2.170292 0.000000 6 H 1.124016 2.154558 3.294814 2.179781 1.800447 7 H 2.170237 3.258444 2.118131 1.126156 2.261306 8 H 2.179798 3.294381 2.154400 1.124027 2.902607 9 C 2.494376 1.394387 2.393918 2.889252 2.975212 10 C 2.889275 2.393882 1.394422 2.494401 3.465529 11 H 3.506929 3.801448 1.102246 2.206058 4.214624 12 H 2.206076 1.102254 3.801538 3.506856 2.592740 13 H 3.471529 2.172952 3.394770 3.983834 3.809930 14 H 3.983864 3.394735 2.172970 3.471596 4.493281 15 C 2.945701 2.830265 3.765040 3.483742 3.968768 16 O 3.347660 3.709050 3.706039 3.345442 4.390547 17 C 3.486528 3.766952 2.827589 2.945467 4.573242 18 C 3.190949 2.921356 2.170203 2.834278 4.278653 19 C 2.833557 2.170427 2.920896 3.189442 3.887292 20 H 4.057185 3.629367 2.423921 3.515978 5.078655 21 H 3.514309 2.422945 3.630401 4.056141 4.437522 22 O 3.473072 3.371588 4.835019 4.336227 4.299942 23 O 4.339416 4.836731 3.368081 3.473155 5.341907 6 7 8 9 10 6 H 0.000000 7 H 2.902175 0.000000 8 H 2.291685 1.800482 0.000000 9 C 3.395732 3.465960 3.837974 0.000000 10 C 3.838281 2.975582 3.395554 1.396714 0.000000 11 H 4.169673 2.592825 2.488964 3.396835 2.172329 12 H 2.489224 4.214751 4.169388 2.172134 3.396749 13 H 4.313634 4.493744 4.935162 1.099484 2.171095 14 H 4.935487 3.810389 4.313499 2.171105 1.099491 15 C 2.416894 4.570552 3.323751 3.783021 4.181822 16 O 2.760646 4.387857 2.756187 4.537840 4.536576 17 C 3.329003 3.967811 2.416577 4.181593 3.780759 18 C 3.404185 3.887802 2.889577 2.985154 2.634513 19 C 2.888906 4.277446 3.401472 2.635559 2.985754 20 H 4.425114 4.439057 3.661501 3.277844 2.642864 21 H 3.659013 5.078155 4.422734 2.644676 3.280254 22 O 2.693469 5.338799 4.171511 4.526469 5.164940 23 O 4.177811 4.298826 2.694784 5.163845 4.522938 11 12 13 14 15 11 H 0.000000 12 H 4.882607 0.000000 13 H 4.310808 2.515920 0.000000 14 H 2.516193 4.310691 2.509319 0.000000 15 C 4.453776 2.955724 4.493760 5.089200 0.000000 16 O 4.100715 4.106185 5.411086 5.409125 1.409658 17 C 2.950561 4.457241 5.088964 4.490326 2.279627 18 C 2.559654 3.666494 3.769133 3.265838 2.329995 19 C 3.665481 2.560678 3.267537 3.770010 1.488230 20 H 2.504685 4.406670 3.890732 2.895323 3.345890 21 H 4.407662 2.503209 2.898165 3.894135 2.248056 22 O 5.594768 3.110513 5.121075 6.110769 1.220529 23 O 3.103608 5.598208 6.109430 5.115734 3.406747 16 17 18 19 20 16 O 0.000000 17 C 1.409608 0.000000 18 C 2.360275 1.488151 0.000000 19 C 2.360435 2.330152 1.410113 0.000000 20 H 3.342118 2.248225 1.092582 2.234337 0.000000 21 H 3.342080 3.345981 2.234436 1.092590 2.693926 22 O 2.233947 3.406678 3.538827 2.503316 4.532960 23 O 2.233995 1.220537 2.503219 3.538973 2.931664 21 22 23 21 H 0.000000 22 O 2.931418 0.000000 23 O 4.533109 4.437564 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 -0.967540 -0.763044 1.438063 2 6 0 -1.372534 -1.355194 0.132358 3 6 0 -1.369016 1.355729 0.135920 4 6 0 -0.965274 0.759002 1.439895 5 1 0 -1.695423 -1.132563 2.213869 6 1 0 0.042551 -1.149727 1.744014 7 1 0 -1.691667 1.128738 2.216990 8 1 0 0.046132 1.141954 1.746229 9 6 0 -2.307512 -0.695850 -0.664762 10 6 0 -2.305709 0.700862 -0.662934 11 1 0 -1.208479 2.441434 0.033850 12 1 0 -1.215453 -2.441163 0.027664 13 1 0 -2.916360 -1.250410 -1.393206 14 1 0 -2.913032 1.258905 -1.390002 15 6 0 1.425076 -1.139961 -0.238385 16 8 0 2.077259 -0.000274 0.274359 17 6 0 1.425389 1.139666 -0.238082 18 6 0 0.292376 0.705124 -1.099504 19 6 0 0.291922 -0.704989 -1.099540 20 1 0 -0.065753 1.347092 -1.907808 21 1 0 -0.065927 -1.346834 -1.908076 22 8 0 1.886336 -2.218988 0.097224 23 8 0 1.886448 2.218576 0.098204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200894 0.8807015 0.6753274 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5494102966 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 v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000438 -0.000050 -0.000390 Ang= 0.07 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) = -0.504196411715E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004940 0.000022094 -0.000041481 2 6 -0.000033281 0.000004646 0.000057574 3 6 -0.000013444 0.000019552 -0.000034507 4 6 -0.000010230 -0.000027152 -0.000009276 5 1 0.000003012 -0.000004548 0.000000177 6 1 -0.000000333 0.000012515 -0.000010740 7 1 0.000001717 -0.000001936 -0.000000779 8 1 0.000000563 -0.000003868 0.000003917 9 6 -0.000012320 0.000004372 -0.000015070 10 6 -0.000005232 -0.000032748 -0.000004075 11 1 0.000020642 -0.000006710 0.000004590 12 1 -0.000023693 -0.000011080 -0.000009628 13 1 0.000005722 0.000002955 0.000002937 14 1 0.000009248 -0.000002667 0.000008881 15 6 0.000015044 -0.000001434 0.000003960 16 8 -0.000002018 0.000011907 0.000001391 17 6 -0.000023938 -0.000000249 -0.000008787 18 6 0.000063398 -0.000029202 0.000027654 19 6 -0.000015480 0.000059911 -0.000001777 20 1 0.000000901 -0.000004886 0.000003679 21 1 0.000007080 -0.000011745 -0.000008873 22 8 0.000016081 -0.000001129 0.000017879 23 8 0.000001498 0.000001403 0.000012354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063398 RMS 0.000018749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054343 RMS 0.000011076 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 40 41 42 43 44 45 46 47 48 49 51 52 54 55 56 58 59 60 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 --- -0.04665 0.00332 0.00533 0.00823 0.00927 Eigenvalues --- 0.01236 0.01438 0.01789 0.01978 0.02537 Eigenvalues --- 0.02765 0.02986 0.03530 0.03972 0.04097 Eigenvalues --- 0.04186 0.04376 0.04478 0.04734 0.04985 Eigenvalues --- 0.05457 0.05702 0.06341 0.06632 0.07608 Eigenvalues --- 0.08647 0.09056 0.09379 0.09892 0.10351 Eigenvalues --- 0.10428 0.13117 0.13505 0.14407 0.14804 Eigenvalues --- 0.16421 0.17841 0.19265 0.22402 0.28830 Eigenvalues --- 0.31057 0.31718 0.32611 0.34347 0.36338 Eigenvalues --- 0.37515 0.37759 0.38405 0.39146 0.39622 Eigenvalues --- 0.40160 0.40617 0.41045 0.42191 0.43553 Eigenvalues --- 0.45883 0.50846 0.52490 0.56020 0.63230 Eigenvalues --- 0.76602 1.34759 1.35977 Eigenvectors required to have negative eigenvalues: R11 R7 D80 D82 D63 1 -0.53611 -0.45269 0.19364 -0.19039 -0.14634 D66 A43 D71 D76 R23 1 -0.14634 0.14015 0.13480 -0.13254 0.12603 RFO step: Lambda0=5.985484410D-09 Lambda=-1.48935929D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040335 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81533 -0.00005 0.00000 -0.00008 -0.00008 2.81525 R2 2.87626 0.00002 0.00000 0.00008 0.00008 2.87633 R3 2.12813 0.00000 0.00000 0.00001 0.00001 2.12814 R4 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R5 2.63501 0.00002 0.00000 0.00003 0.00003 2.63504 R6 2.08296 -0.00001 0.00000 0.00000 0.00000 2.08296 R7 4.10151 -0.00005 0.00000 -0.00021 -0.00021 4.10130 R8 2.81527 -0.00001 0.00000 -0.00004 -0.00004 2.81523 R9 2.63508 -0.00001 0.00000 -0.00004 -0.00004 2.63503 R10 2.08294 0.00000 0.00000 -0.00001 -0.00001 2.08293 R11 4.10109 -0.00002 0.00000 0.00030 0.00030 4.10139 R12 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R13 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R14 2.63941 0.00003 0.00000 0.00003 0.00003 2.63944 R15 2.07772 0.00000 0.00000 0.00000 0.00000 2.07773 R16 2.07774 0.00000 0.00000 0.00001 0.00001 2.07774 R17 2.66387 0.00000 0.00000 -0.00001 -0.00001 2.66386 R18 2.81235 -0.00001 0.00000 0.00001 0.00001 2.81235 R19 2.30647 0.00000 0.00000 0.00000 0.00000 2.30647 R20 2.66377 0.00001 0.00000 0.00002 0.00002 2.66380 R21 2.81220 0.00002 0.00000 -0.00001 -0.00001 2.81219 R22 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R23 2.66473 0.00003 0.00000 0.00007 0.00007 2.66479 R24 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R25 2.06470 0.00000 0.00000 -0.00001 -0.00001 2.06469 A1 1.98114 0.00001 0.00000 0.00007 0.00007 1.98121 A2 1.87302 0.00000 0.00000 -0.00004 -0.00004 1.87298 A3 1.92422 -0.00002 0.00000 -0.00003 -0.00003 1.92419 A4 1.90525 -0.00001 0.00000 -0.00005 -0.00005 1.90521 A5 1.92022 0.00001 0.00000 0.00003 0.00003 1.92025 A6 1.85505 0.00000 0.00000 0.00002 0.00002 1.85507 A7 2.08904 0.00000 0.00000 -0.00009 -0.00009 2.08895 A8 2.02205 0.00000 0.00000 0.00001 0.00001 2.02207 A9 1.74153 -0.00001 0.00000 0.00027 0.00027 1.74179 A10 2.10265 0.00000 0.00000 0.00003 0.00003 2.10268 A11 1.61891 0.00001 0.00000 -0.00016 -0.00016 1.61874 A12 1.70313 -0.00001 0.00000 0.00000 0.00000 1.70313 A13 2.08907 0.00000 0.00000 0.00007 0.00007 2.08914 A14 2.02208 0.00000 0.00000 0.00000 0.00000 2.02208 A15 1.74236 -0.00003 0.00000 -0.00026 -0.00026 1.74210 A16 2.10293 0.00000 0.00000 -0.00003 -0.00003 2.10289 A17 1.61814 0.00001 0.00000 0.00004 0.00004 1.61819 A18 1.70225 0.00002 0.00000 0.00011 0.00011 1.70236 A19 1.98132 0.00000 0.00000 -0.00003 -0.00003 1.98129 A20 1.92023 0.00000 0.00000 -0.00001 -0.00001 1.92022 A21 1.87305 0.00000 0.00000 0.00006 0.00006 1.87310 A22 1.92403 0.00000 0.00000 0.00005 0.00005 1.92408 A23 1.85509 0.00000 0.00000 -0.00002 -0.00002 1.85506 A24 2.06149 0.00001 0.00000 0.00001 0.00001 2.06151 A25 2.10779 0.00000 0.00000 -0.00002 -0.00002 2.10778 A26 2.10129 0.00000 0.00000 0.00001 0.00001 2.10130 A27 2.06150 -0.00001 0.00000 0.00002 0.00002 2.06153 A28 2.10776 0.00000 0.00000 0.00002 0.00002 2.10778 A29 2.10130 0.00001 0.00000 -0.00003 -0.00003 2.10127 A30 1.90333 0.00000 0.00000 -0.00003 -0.00003 1.90330 A31 2.02627 0.00000 0.00000 0.00003 0.00003 2.02630 A32 2.35357 0.00000 0.00000 0.00000 0.00000 2.35358 A33 1.88350 0.00001 0.00000 0.00002 0.00002 1.88352 A34 1.90327 0.00000 0.00000 0.00002 0.00002 1.90329 A35 2.02640 -0.00001 0.00000 -0.00004 -0.00004 2.02635 A36 2.35351 0.00001 0.00000 0.00002 0.00002 2.35354 A37 1.73736 0.00000 0.00000 0.00024 0.00024 1.73760 A38 1.87503 0.00001 0.00000 -0.00002 -0.00002 1.87500 A39 1.56487 0.00000 0.00000 -0.00034 -0.00034 1.56453 A40 1.86739 -0.00001 0.00000 -0.00005 -0.00005 1.86734 A41 2.10160 0.00001 0.00000 0.00004 0.00004 2.10164 A42 2.19869 0.00000 0.00000 0.00010 0.00010 2.19880 A43 1.73952 -0.00003 0.00000 -0.00048 -0.00048 1.73904 A44 1.87529 0.00000 0.00000 0.00003 0.00003 1.87532 A45 1.56366 0.00001 0.00000 0.00033 0.00033 1.56399 A46 1.86713 0.00001 0.00000 0.00004 0.00004 1.86717 A47 2.10121 0.00001 0.00000 0.00009 0.00009 2.10130 A48 2.19886 -0.00001 0.00000 -0.00011 -0.00011 2.19875 A49 3.85437 0.00000 0.00000 0.00003 0.00003 3.85439 A50 2.10672 0.00000 0.00000 -0.00003 -0.00003 2.10669 D1 -0.57431 0.00001 0.00000 -0.00020 -0.00020 -0.57451 D2 2.95688 0.00000 0.00000 -0.00011 -0.00011 2.95677 D3 1.15160 0.00001 0.00000 -0.00025 -0.00025 1.15134 D4 1.53237 0.00000 0.00000 -0.00025 -0.00025 1.53213 D5 -1.21962 -0.00001 0.00000 -0.00015 -0.00015 -1.21978 D6 -3.02490 0.00001 0.00000 -0.00030 -0.00030 -3.02520 D7 -2.73761 0.00000 0.00000 -0.00026 -0.00026 -2.73787 D8 0.79359 -0.00001 0.00000 -0.00017 -0.00017 0.79341 D9 -1.01170 0.00000 0.00000 -0.00032 -0.00032 -1.01201 D10 0.00043 0.00000 0.00000 0.00033 0.00033 0.00075 D11 -2.16493 0.00000 0.00000 0.00030 0.00030 -2.16464 D12 -2.08799 0.00000 0.00000 0.00037 0.00037 -2.08762 D13 2.02984 0.00000 0.00000 0.00034 0.00034 2.03018 D14 2.16590 0.00000 0.00000 0.00036 0.00036 2.16625 D15 0.00054 -0.00001 0.00000 0.00033 0.00033 0.00086 D16 0.59993 -0.00001 0.00000 0.00005 0.00005 0.59998 D17 -2.71094 0.00000 0.00000 0.00010 0.00010 -2.71084 D18 -2.94945 0.00001 0.00000 -0.00005 -0.00005 -2.94950 D19 0.02287 0.00001 0.00000 0.00000 0.00000 0.02286 D20 -1.19603 0.00000 0.00000 -0.00015 -0.00015 -1.19618 D21 1.77628 0.00000 0.00000 -0.00010 -0.00010 1.77618 D22 0.86993 0.00000 0.00000 0.00057 0.00057 0.87050 D23 -1.07347 0.00000 0.00000 0.00071 0.00071 -1.07276 D24 2.97820 0.00001 0.00000 0.00069 0.00069 2.97889 D25 2.97770 0.00000 0.00000 0.00049 0.00049 2.97819 D26 1.03431 0.00000 0.00000 0.00063 0.00063 1.03494 D27 -1.19720 0.00000 0.00000 0.00060 0.00060 -1.19660 D28 -1.18947 0.00000 0.00000 0.00049 0.00049 -1.18897 D29 -3.13286 0.00000 0.00000 0.00063 0.00063 -3.13223 D30 0.91881 0.00001 0.00000 0.00061 0.00061 0.91942 D31 0.57360 0.00000 0.00000 -0.00031 -0.00031 0.57329 D32 -1.53312 0.00000 0.00000 -0.00029 -0.00029 -1.53341 D33 2.73689 0.00000 0.00000 -0.00032 -0.00032 2.73658 D34 -2.95664 0.00000 0.00000 -0.00022 -0.00022 -2.95686 D35 1.21983 0.00000 0.00000 -0.00019 -0.00019 1.21964 D36 -0.79335 0.00000 0.00000 -0.00022 -0.00022 -0.79356 D37 -1.15192 0.00000 0.00000 -0.00023 -0.00023 -1.15215 D38 3.02455 0.00000 0.00000 -0.00020 -0.00020 3.02435 D39 1.01138 0.00000 0.00000 -0.00023 -0.00023 1.01115 D40 -0.59966 0.00001 0.00000 0.00017 0.00017 -0.59949 D41 2.71134 0.00000 0.00000 0.00008 0.00008 2.71141 D42 2.94879 0.00001 0.00000 0.00006 0.00006 2.94884 D43 -0.02341 0.00000 0.00000 -0.00003 -0.00003 -0.02344 D44 1.19682 -0.00002 0.00000 -0.00009 -0.00009 1.19673 D45 -1.77537 -0.00002 0.00000 -0.00018 -0.00018 -1.77556 D46 -0.87300 0.00002 0.00000 0.00063 0.00063 -0.87237 D47 1.06973 0.00001 0.00000 0.00067 0.00067 1.07039 D48 -2.98171 0.00001 0.00000 0.00064 0.00064 -2.98107 D49 -2.98076 0.00002 0.00000 0.00059 0.00059 -2.98018 D50 -1.03804 0.00000 0.00000 0.00062 0.00062 -1.03742 D51 1.19371 0.00001 0.00000 0.00059 0.00059 1.19430 D52 1.18638 0.00001 0.00000 0.00060 0.00060 1.18698 D53 3.12911 0.00000 0.00000 0.00063 0.00063 3.12974 D54 -0.92233 0.00000 0.00000 0.00060 0.00060 -0.92173 D55 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D56 2.97285 0.00001 0.00000 0.00004 0.00004 2.97288 D57 -2.97297 0.00000 0.00000 -0.00011 -0.00011 -2.97308 D58 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D59 -0.01658 0.00001 0.00000 0.00027 0.00027 -0.01631 D60 3.12224 0.00001 0.00000 0.00048 0.00048 3.12272 D61 -1.93939 0.00000 0.00000 -0.00004 -0.00004 -1.93944 D62 0.01041 -0.00002 0.00000 -0.00019 -0.00019 0.01022 D63 2.68136 0.00000 0.00000 -0.00017 -0.00017 2.68119 D64 1.20571 -0.00001 0.00000 -0.00031 -0.00031 1.20540 D65 -3.12767 -0.00002 0.00000 -0.00045 -0.00045 -3.12812 D66 -0.45672 0.00000 0.00000 -0.00044 -0.00044 -0.45716 D67 0.01638 0.00000 0.00000 -0.00025 -0.00025 0.01613 D68 -3.12280 -0.00001 0.00000 -0.00032 -0.00032 -3.12311 D69 1.93887 -0.00001 0.00000 0.00019 0.00019 1.93906 D70 -0.00987 -0.00001 0.00000 0.00014 0.00014 -0.00973 D71 -2.68168 -0.00001 0.00000 -0.00006 -0.00006 -2.68174 D72 -1.20579 0.00001 0.00000 0.00027 0.00027 -1.20552 D73 3.12866 0.00000 0.00000 0.00022 0.00022 3.12888 D74 0.45685 0.00000 0.00000 0.00002 0.00002 0.45687 D75 0.00212 -0.00001 0.00000 -0.00072 -0.00072 0.00140 D76 -1.85247 0.00002 0.00000 -0.00021 -0.00021 -1.85268 D77 1.79366 0.00000 0.00000 -0.00030 -0.00030 1.79336 D78 1.85427 -0.00001 0.00000 -0.00048 -0.00048 1.85379 D79 -0.00032 0.00002 0.00000 0.00003 0.00003 -0.00029 D80 -2.63737 0.00000 0.00000 -0.00006 -0.00006 -2.63744 D81 -1.79074 -0.00001 0.00000 -0.00030 -0.00030 -1.79103 D82 2.63786 0.00002 0.00000 0.00021 0.00021 2.63808 D83 0.00081 -0.00001 0.00000 0.00012 0.00012 0.00093 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001776 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-7.147571D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 -DE/DX = 0.0 ! ! R2 R(1,4) 1.522 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1262 -DE/DX = 0.0 ! ! R4 R(1,6) 1.124 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1023 -DE/DX = 0.0 ! ! R7 R(2,19) 2.1704 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R9 R(3,10) 1.3944 -DE/DX = 0.0 ! ! R10 R(3,11) 1.1022 -DE/DX = 0.0 ! ! R11 R(3,18) 2.1702 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1262 -DE/DX = 0.0 ! ! R13 R(4,8) 1.124 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3967 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0995 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0995 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4097 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2205 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4096 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R22 R(17,23) 1.2205 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4101 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0926 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.511 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.3162 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.2497 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.1629 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.0203 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.2863 -DE/DX = 0.0 ! ! A7 A(1,2,9) 119.6931 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.8552 -DE/DX = 0.0 ! ! A9 A(1,2,19) 99.7821 -DE/DX = 0.0 ! ! A10 A(9,2,12) 120.4728 -DE/DX = 0.0 ! ! A11 A(9,2,19) 92.7566 -DE/DX = 0.0 ! ! A12 A(12,2,19) 97.5824 -DE/DX = 0.0 ! ! A13 A(4,3,10) 119.6947 -DE/DX = 0.0 ! ! A14 A(4,3,11) 115.8565 -DE/DX = 0.0 ! ! A15 A(4,3,18) 99.8296 -DE/DX = 0.0 ! ! A16 A(10,3,11) 120.4889 -DE/DX = 0.0 ! ! A17 A(10,3,18) 92.7129 -DE/DX = 0.0 ! ! A18 A(11,3,18) 97.5319 -DE/DX = 0.0 ! ! A19 A(1,4,3) 113.5213 -DE/DX = 0.0 ! ! A20 A(1,4,8) 110.021 -DE/DX = 0.0 ! ! A21 A(3,4,7) 107.3176 -DE/DX = 0.0 ! ! A22 A(3,4,8) 110.2387 -DE/DX = 0.0 ! ! A23 A(7,4,8) 106.2887 -DE/DX = 0.0 ! ! A24 A(2,9,10) 118.1149 -DE/DX = 0.0 ! ! A25 A(2,9,13) 120.7676 -DE/DX = 0.0 ! ! A26 A(10,9,13) 120.3953 -DE/DX = 0.0 ! ! A27 A(3,10,9) 118.1154 -DE/DX = 0.0 ! ! A28 A(3,10,14) 120.7657 -DE/DX = 0.0 ! ! A29 A(9,10,14) 120.3956 -DE/DX = 0.0 ! ! A30 A(16,15,19) 109.053 -DE/DX = 0.0 ! ! A31 A(16,15,22) 116.0969 -DE/DX = 0.0 ! ! A32 A(19,15,22) 134.8497 -DE/DX = 0.0 ! ! A33 A(15,16,17) 107.9166 -DE/DX = 0.0 ! ! A34 A(16,17,18) 109.0493 -DE/DX = 0.0 ! ! A35 A(16,17,23) 116.1041 -DE/DX = 0.0 ! ! A36 A(18,17,23) 134.8464 -DE/DX = 0.0 ! ! A37 A(3,18,17) 99.5433 -DE/DX = 0.0 ! ! A38 A(3,18,19) 107.4311 -DE/DX = 0.0 ! ! A39 A(3,18,20) 89.6602 -DE/DX = 0.0 ! ! A40 A(17,18,19) 106.9934 -DE/DX = 0.0 ! ! A41 A(17,18,20) 120.4131 -DE/DX = 0.0 ! ! A42 A(19,18,20) 125.9759 -DE/DX = 0.0 ! ! A43 A(2,19,15) 99.6671 -DE/DX = 0.0 ! ! A44 A(2,19,18) 107.446 -DE/DX = 0.0 ! ! A45 A(2,19,21) 89.5912 -DE/DX = 0.0 ! ! A46 A(15,19,18) 106.9786 -DE/DX = 0.0 ! ! A47 A(15,19,21) 120.3904 -DE/DX = 0.0 ! ! A48 A(18,19,21) 125.9853 -DE/DX = 0.0 ! ! A49 L(1,4,7,3,-1) 220.8389 -DE/DX = 0.0 ! ! A50 L(1,4,7,3,-2) 120.7061 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -32.9056 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 169.4168 -DE/DX = 0.0 ! ! D3 D(4,1,2,19) 65.9817 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 87.7984 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -69.8792 -DE/DX = 0.0 ! ! D6 D(5,1,2,19) -173.3143 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -156.8532 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 45.4692 -DE/DX = 0.0 ! ! D9 D(6,1,2,19) -57.9659 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0245 -DE/DX = 0.0 ! ! D11 D(2,1,4,8) -124.0415 -DE/DX = 0.0 ! ! D12 D(5,1,4,3) -119.633 -DE/DX = 0.0 ! ! D13 D(5,1,4,8) 116.3011 -DE/DX = 0.0 ! ! D14 D(6,1,4,3) 124.0967 -DE/DX = 0.0 ! ! D15 D(6,1,4,8) 0.0308 -DE/DX = 0.0 ! ! D16 D(1,2,9,10) 34.3732 -DE/DX = 0.0 ! ! D17 D(1,2,9,13) -155.3256 -DE/DX = 0.0 ! ! D18 D(12,2,9,10) -168.9911 -DE/DX = 0.0 ! ! D19 D(12,2,9,13) 1.3101 -DE/DX = 0.0 ! ! D20 D(19,2,9,10) -68.5277 -DE/DX = 0.0 ! ! D21 D(19,2,9,13) 101.7735 -DE/DX = 0.0 ! ! D22 D(1,2,19,15) 49.8431 -DE/DX = 0.0 ! ! D23 D(1,2,19,18) -61.5053 -DE/DX = 0.0 ! ! D24 D(1,2,19,21) 170.6384 -DE/DX = 0.0 ! ! D25 D(9,2,19,15) 170.6099 -DE/DX = 0.0 ! ! D26 D(9,2,19,18) 59.2616 -DE/DX = 0.0 ! ! D27 D(9,2,19,21) -68.5947 -DE/DX = 0.0 ! ! D28 D(12,2,19,15) -68.1514 -DE/DX = 0.0 ! ! D29 D(12,2,19,18) -179.4997 -DE/DX = 0.0 ! ! D30 D(12,2,19,21) 52.644 -DE/DX = 0.0 ! ! D31 D(10,3,4,1) 32.8648 -DE/DX = 0.0 ! ! D32 D(10,3,4,7) -87.8413 -DE/DX = 0.0 ! ! D33 D(10,3,4,8) 156.8124 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) -169.403 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) 69.8909 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -45.4554 -DE/DX = 0.0 ! ! D37 D(18,3,4,1) -66.0 -DE/DX = 0.0 ! ! D38 D(18,3,4,7) 173.2939 -DE/DX = 0.0 ! ! D39 D(18,3,4,8) 57.9476 -DE/DX = 0.0 ! ! D40 D(4,3,10,9) -34.3578 -DE/DX = 0.0 ! ! D41 D(4,3,10,14) 155.3481 -DE/DX = 0.0 ! ! D42 D(11,3,10,9) 168.953 -DE/DX = 0.0 ! ! D43 D(11,3,10,14) -1.3411 -DE/DX = 0.0 ! ! D44 D(18,3,10,9) 68.5727 -DE/DX = 0.0 ! ! D45 D(18,3,10,14) -101.7214 -DE/DX = 0.0 ! ! D46 D(4,3,18,17) -50.0192 -DE/DX = 0.0 ! ! D47 D(4,3,18,19) 61.2907 -DE/DX = 0.0 ! ! D48 D(4,3,18,20) -170.8395 -DE/DX = 0.0 ! ! D49 D(10,3,18,17) -170.7852 -DE/DX = 0.0 ! ! D50 D(10,3,18,19) -59.4753 -DE/DX = 0.0 ! ! D51 D(10,3,18,20) 68.3945 -DE/DX = 0.0 ! ! D52 D(11,3,18,17) 67.9747 -DE/DX = 0.0 ! ! D53 D(11,3,18,19) 179.2846 -DE/DX = 0.0 ! ! D54 D(11,3,18,20) -52.8456 -DE/DX = 0.0 ! ! D55 D(2,9,10,3) 0.0001 -DE/DX = 0.0 ! ! D56 D(2,9,10,14) 170.3315 -DE/DX = 0.0 ! ! D57 D(13,9,10,3) -170.3387 -DE/DX = 0.0 ! ! D58 D(13,9,10,14) -0.0072 -DE/DX = 0.0 ! ! D59 D(19,15,16,17) -0.9499 -DE/DX = 0.0 ! ! D60 D(22,15,16,17) 178.891 -DE/DX = 0.0 ! ! D61 D(16,15,19,2) -111.1191 -DE/DX = 0.0 ! ! D62 D(16,15,19,18) 0.5962 -DE/DX = 0.0 ! ! D63 D(16,15,19,21) 153.6304 -DE/DX = 0.0 ! ! D64 D(22,15,19,2) 69.0823 -DE/DX = 0.0 ! ! D65 D(22,15,19,18) -179.2024 -DE/DX = 0.0 ! ! D66 D(22,15,19,21) -26.1681 -DE/DX = 0.0 ! ! D67 D(15,16,17,18) 0.9386 -DE/DX = 0.0 ! ! D68 D(15,16,17,23) -178.923 -DE/DX = 0.0 ! ! D69 D(16,17,18,3) 111.0889 -DE/DX = 0.0 ! ! D70 D(16,17,18,19) -0.5656 -DE/DX = 0.0 ! ! D71 D(16,17,18,20) -153.6489 -DE/DX = 0.0 ! ! D72 D(23,17,18,3) -69.0864 -DE/DX = 0.0 ! ! D73 D(23,17,18,19) 179.2591 -DE/DX = 0.0 ! ! D74 D(23,17,18,20) 26.1758 -DE/DX = 0.0 ! ! D75 D(3,18,19,2) 0.1212 -DE/DX = 0.0 ! ! D76 D(3,18,19,15) -106.1386 -DE/DX = 0.0 ! ! D77 D(3,18,19,21) 102.7691 -DE/DX = 0.0 ! ! D78 D(17,18,19,2) 106.2418 -DE/DX = 0.0 ! ! D79 D(17,18,19,15) -0.0181 -DE/DX = 0.0 ! ! D80 D(17,18,19,21) -151.1104 -DE/DX = 0.0 ! ! D81 D(20,18,19,2) -102.6016 -DE/DX = 0.0 ! ! D82 D(20,18,19,15) 151.1385 -DE/DX = 0.0 ! ! D83 D(20,18,19,21) 0.0463 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433674 0.712016 1.353314 2 6 0 1.771813 1.446105 0.101793 3 6 0 1.899681 -1.249391 -0.157211 4 6 0 1.505170 -0.801367 1.207735 5 1 0 2.164811 1.042319 2.143611 6 1 0 0.415257 1.015702 1.719392 7 1 0 2.270656 -1.206169 1.927732 8 1 0 0.522721 -1.262893 1.499665 9 6 0 2.714320 0.914472 -0.777619 10 6 0 2.780209 -0.474290 -0.911069 11 1 0 1.789041 -2.327137 -0.360109 12 1 0 1.559382 2.527685 0.106593 13 1 0 3.274405 1.566417 -1.463284 14 1 0 3.392689 -0.928613 -1.703117 15 6 0 -1.021593 1.124977 -0.220942 16 8 0 -1.602810 -0.090247 0.194451 17 6 0 -0.911504 -1.141284 -0.441482 18 6 0 0.173903 -0.569228 -1.283643 19 6 0 0.106069 0.832616 -1.147079 20 1 0 0.539313 -1.111919 -2.158684 21 1 0 0.409024 1.566194 -1.897969 22 8 0 -1.524725 2.142074 0.228575 23 8 0 -1.309917 -2.269485 -0.200356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489809 0.000000 3 C 2.519119 2.710928 0.000000 4 C 1.522049 2.518996 1.489779 0.000000 5 H 1.126158 2.118139 3.258222 2.170292 0.000000 6 H 1.124016 2.154558 3.294814 2.179781 1.800447 7 H 2.170237 3.258444 2.118131 1.126156 2.261306 8 H 2.179798 3.294381 2.154400 1.124027 2.902607 9 C 2.494376 1.394387 2.393918 2.889252 2.975212 10 C 2.889275 2.393882 1.394422 2.494401 3.465529 11 H 3.506929 3.801448 1.102246 2.206058 4.214624 12 H 2.206076 1.102254 3.801538 3.506856 2.592740 13 H 3.471529 2.172952 3.394770 3.983834 3.809930 14 H 3.983864 3.394735 2.172970 3.471596 4.493281 15 C 2.945701 2.830265 3.765040 3.483742 3.968768 16 O 3.347660 3.709050 3.706039 3.345442 4.390547 17 C 3.486528 3.766952 2.827589 2.945467 4.573242 18 C 3.190949 2.921356 2.170203 2.834278 4.278653 19 C 2.833557 2.170427 2.920896 3.189442 3.887292 20 H 4.057185 3.629367 2.423921 3.515978 5.078655 21 H 3.514309 2.422945 3.630401 4.056141 4.437522 22 O 3.473072 3.371588 4.835019 4.336227 4.299942 23 O 4.339416 4.836731 3.368081 3.473155 5.341907 6 7 8 9 10 6 H 0.000000 7 H 2.902175 0.000000 8 H 2.291685 1.800482 0.000000 9 C 3.395732 3.465960 3.837974 0.000000 10 C 3.838281 2.975582 3.395554 1.396714 0.000000 11 H 4.169673 2.592825 2.488964 3.396835 2.172329 12 H 2.489224 4.214751 4.169388 2.172134 3.396749 13 H 4.313634 4.493744 4.935162 1.099484 2.171095 14 H 4.935487 3.810389 4.313499 2.171105 1.099491 15 C 2.416894 4.570552 3.323751 3.783021 4.181822 16 O 2.760646 4.387857 2.756187 4.537840 4.536576 17 C 3.329003 3.967811 2.416577 4.181593 3.780759 18 C 3.404185 3.887802 2.889577 2.985154 2.634513 19 C 2.888906 4.277446 3.401472 2.635559 2.985754 20 H 4.425114 4.439057 3.661501 3.277844 2.642864 21 H 3.659013 5.078155 4.422734 2.644676 3.280254 22 O 2.693469 5.338799 4.171511 4.526469 5.164940 23 O 4.177811 4.298826 2.694784 5.163845 4.522938 11 12 13 14 15 11 H 0.000000 12 H 4.882607 0.000000 13 H 4.310808 2.515920 0.000000 14 H 2.516193 4.310691 2.509319 0.000000 15 C 4.453776 2.955724 4.493760 5.089200 0.000000 16 O 4.100715 4.106185 5.411086 5.409125 1.409658 17 C 2.950561 4.457241 5.088964 4.490326 2.279627 18 C 2.559654 3.666494 3.769133 3.265838 2.329995 19 C 3.665481 2.560678 3.267537 3.770010 1.488230 20 H 2.504685 4.406670 3.890732 2.895323 3.345890 21 H 4.407662 2.503209 2.898165 3.894135 2.248056 22 O 5.594768 3.110513 5.121075 6.110769 1.220529 23 O 3.103608 5.598208 6.109430 5.115734 3.406747 16 17 18 19 20 16 O 0.000000 17 C 1.409608 0.000000 18 C 2.360275 1.488151 0.000000 19 C 2.360435 2.330152 1.410113 0.000000 20 H 3.342118 2.248225 1.092582 2.234337 0.000000 21 H 3.342080 3.345981 2.234436 1.092590 2.693926 22 O 2.233947 3.406678 3.538827 2.503316 4.532960 23 O 2.233995 1.220537 2.503219 3.538973 2.931664 21 22 23 21 H 0.000000 22 O 2.931418 0.000000 23 O 4.533109 4.437564 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 -0.967540 -0.763044 1.438063 2 6 0 -1.372534 -1.355194 0.132358 3 6 0 -1.369016 1.355729 0.135920 4 6 0 -0.965274 0.759002 1.439895 5 1 0 -1.695423 -1.132563 2.213869 6 1 0 0.042551 -1.149727 1.744014 7 1 0 -1.691667 1.128738 2.216990 8 1 0 0.046132 1.141954 1.746229 9 6 0 -2.307512 -0.695850 -0.664762 10 6 0 -2.305709 0.700862 -0.662934 11 1 0 -1.208479 2.441434 0.033850 12 1 0 -1.215453 -2.441163 0.027664 13 1 0 -2.916360 -1.250410 -1.393206 14 1 0 -2.913032 1.258905 -1.390002 15 6 0 1.425076 -1.139961 -0.238385 16 8 0 2.077259 -0.000274 0.274359 17 6 0 1.425389 1.139666 -0.238082 18 6 0 0.292376 0.705124 -1.099504 19 6 0 0.291922 -0.704989 -1.099540 20 1 0 -0.065753 1.347092 -1.907808 21 1 0 -0.065927 -1.346834 -1.908076 22 8 0 1.886336 -2.218988 0.097224 23 8 0 1.886448 2.218576 0.098204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200894 0.8807015 0.6753274 ********************************************************************** 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 -- -1.55555 -1.45668 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19014 -1.18107 -0.97164 -0.89234 -0.86949 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63203 -0.59049 -0.58332 -0.57027 Alpha occ. eigenvalues -- -0.55531 -0.54825 -0.54276 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48020 -0.46965 -0.45538 -0.45529 -0.44547 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34276 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09316 0.10606 0.11563 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151470 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080614 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080732 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151534 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897123 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892528 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 0.897071 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892516 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149073 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148853 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861847 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861946 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 0.859923 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859925 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677324 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.264534 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677297 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205129 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 4.205273 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829394 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829395 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263222 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263277 Mulliken charges: 1 1 C -0.151470 2 C -0.080614 3 C -0.080732 4 C -0.151534 5 H 0.102877 6 H 0.107472 7 H 0.102929 8 H 0.107484 9 C -0.149073 10 C -0.148853 11 H 0.138153 12 H 0.138054 13 H 0.140077 14 H 0.140075 15 C 0.322676 16 O -0.264534 17 C 0.322703 18 C -0.205129 19 C -0.205273 20 H 0.170606 21 H 0.170605 22 O -0.263222 23 O -0.263277 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058880 2 C 0.057440 3 C 0.057421 4 C 0.058878 9 C -0.008995 10 C -0.008778 15 C 0.322676 16 O -0.264534 17 C 0.322703 18 C -0.034523 19 C -0.034667 22 O -0.263222 23 O -0.263277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2731 Y= 0.0011 Z= -1.7779 Tot= 5.5647 N-N= 4.705494102966D+02 E-N=-8.432504683385D+02 KE=-4.715026875388D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RAM1|ZDO|C10H10O3|SDS111|18-Mar-201 4|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,1.4336744119,0.7120158826,1.3533138986|C,1.7718133673, 1.4461053399,0.1017930893|C,1.8996809999,-1.2493905072,-0.1572108538|C ,1.5051704634,-0.801367173,1.207735388|H,2.1648114209,1.0423193027,2.1 436110401|H,0.4152569642,1.0157018317,1.719391968|H,2.2706559897,-1.20 61689389,1.9277322829|H,0.5227211143,-1.2628926155,1.4996654748|C,2.71 43196347,0.9144724083,-0.7776185342|C,2.7802093189,-0.4742897648,-0.91 1069434|H,1.789040681,-2.3271368583,-0.3601089175|H,1.5593823413,2.527 6849381,0.1065927851|H,3.2744047183,1.5664168379,-1.4632842015|H,3.392 6889213,-0.9286128015,-1.7031169493|C,-1.0215930864,1.1249771147,-0.22 09419753|O,-1.6028103856,-0.0902474182,0.1944512065|C,-0.9115040431,-1 .1412844053,-0.4414817286|C,0.1739029646,-0.5692278993,-1.2836433491|C ,0.1060694183,0.8326162162,-1.1470793465|H,0.5393128618,-1.1119194514, -2.1586839847|H,0.4090239777,1.5661938116,-1.8979687814|O,-1.524724556 2,2.1420736481,0.2285747964|O,-1.3099169383,-2.2694847584,-0.200356083 9||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504196|RMSD=3.615e-009|RM SF=1.875e-005|Dipole=2.0512131,0.1721383,-0.7457235|PG=C01 [X(C10H10O3 )]||@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 20:49:23 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 v5.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4336744119,0.7120158826,1.3533138986 C,0,1.7718133673,1.4461053399,0.1017930893 C,0,1.8996809999,-1.2493905072,-0.1572108538 C,0,1.5051704634,-0.801367173,1.207735388 H,0,2.1648114209,1.0423193027,2.1436110401 H,0,0.4152569642,1.0157018317,1.719391968 H,0,2.2706559897,-1.2061689389,1.9277322829 H,0,0.5227211143,-1.2628926155,1.4996654748 C,0,2.7143196347,0.9144724083,-0.7776185342 C,0,2.7802093189,-0.4742897648,-0.911069434 H,0,1.789040681,-2.3271368583,-0.3601089175 H,0,1.5593823413,2.5276849381,0.1065927851 H,0,3.2744047183,1.5664168379,-1.4632842015 H,0,3.3926889213,-0.9286128015,-1.7031169493 C,0,-1.0215930864,1.1249771147,-0.2209419753 O,0,-1.6028103856,-0.0902474182,0.1944512065 C,0,-0.9115040431,-1.1412844053,-0.4414817286 C,0,0.1739029646,-0.5692278993,-1.2836433491 C,0,0.1060694183,0.8326162162,-1.1470793465 H,0,0.5393128618,-1.1119194514,-2.1586839847 H,0,0.4090239777,1.5661938116,-1.8979687814 O,0,-1.5247245562,2.1420736481,0.2285747964 O,0,-1.3099169383,-2.2694847584,-0.2003560839 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.522 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1262 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.124 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(2,19) 2.1704 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4898 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.3944 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.1022 calculate D2E/DX2 analytically ! ! R11 R(3,18) 2.1702 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1262 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.124 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3967 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0995 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4097 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2205 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4096 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(17,23) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4101 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0926 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.511 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.3162 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.2497 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.1629 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.0203 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.2863 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 119.6931 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 115.8552 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 99.7821 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 120.4728 calculate D2E/DX2 analytically ! ! A11 A(9,2,19) 92.7566 calculate D2E/DX2 analytically ! ! A12 A(12,2,19) 97.5824 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 119.6947 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 115.8565 calculate D2E/DX2 analytically ! ! A15 A(4,3,18) 99.8296 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 120.4889 calculate D2E/DX2 analytically ! ! A17 A(10,3,18) 92.7129 calculate D2E/DX2 analytically ! ! A18 A(11,3,18) 97.5319 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 113.5213 calculate D2E/DX2 analytically ! ! A20 A(1,4,8) 110.021 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 107.3176 calculate D2E/DX2 analytically ! ! A22 A(3,4,8) 110.2387 calculate D2E/DX2 analytically ! ! A23 A(7,4,8) 106.2887 calculate D2E/DX2 analytically ! ! A24 A(2,9,10) 118.1149 calculate D2E/DX2 analytically ! ! A25 A(2,9,13) 120.7676 calculate D2E/DX2 analytically ! ! A26 A(10,9,13) 120.3953 calculate D2E/DX2 analytically ! ! A27 A(3,10,9) 118.1154 calculate D2E/DX2 analytically ! ! A28 A(3,10,14) 120.7657 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 120.3956 calculate D2E/DX2 analytically ! ! A30 A(16,15,19) 109.053 calculate D2E/DX2 analytically ! ! A31 A(16,15,22) 116.0969 calculate D2E/DX2 analytically ! ! A32 A(19,15,22) 134.8497 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 107.9166 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 109.0493 calculate D2E/DX2 analytically ! ! A35 A(16,17,23) 116.1041 calculate D2E/DX2 analytically ! ! A36 A(18,17,23) 134.8464 calculate D2E/DX2 analytically ! ! A37 A(3,18,17) 99.5433 calculate D2E/DX2 analytically ! ! A38 A(3,18,19) 107.4311 calculate D2E/DX2 analytically ! ! A39 A(3,18,20) 89.6602 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 106.9934 calculate D2E/DX2 analytically ! ! A41 A(17,18,20) 120.4131 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 125.9759 calculate D2E/DX2 analytically ! ! A43 A(2,19,15) 99.6671 calculate D2E/DX2 analytically ! ! A44 A(2,19,18) 107.446 calculate D2E/DX2 analytically ! ! A45 A(2,19,21) 89.5912 calculate D2E/DX2 analytically ! ! A46 A(15,19,18) 106.9786 calculate D2E/DX2 analytically ! ! A47 A(15,19,21) 120.3904 calculate D2E/DX2 analytically ! ! A48 A(18,19,21) 125.9853 calculate D2E/DX2 analytically ! ! A49 L(1,4,7,3,-1) 220.8389 calculate D2E/DX2 analytically ! ! A50 L(1,4,7,3,-2) 120.7061 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -32.9056 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 169.4168 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,19) 65.9817 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 87.7984 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -69.8792 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,19) -173.3143 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -156.8532 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 45.4692 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,19) -57.9659 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0245 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,8) -124.0415 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,3) -119.633 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,8) 116.3011 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,3) 124.0967 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,8) 0.0308 calculate D2E/DX2 analytically ! ! D16 D(1,2,9,10) 34.3732 calculate D2E/DX2 analytically ! ! D17 D(1,2,9,13) -155.3256 calculate D2E/DX2 analytically ! ! D18 D(12,2,9,10) -168.9911 calculate D2E/DX2 analytically ! ! D19 D(12,2,9,13) 1.3101 calculate D2E/DX2 analytically ! ! D20 D(19,2,9,10) -68.5277 calculate D2E/DX2 analytically ! ! D21 D(19,2,9,13) 101.7735 calculate D2E/DX2 analytically ! ! D22 D(1,2,19,15) 49.8431 calculate D2E/DX2 analytically ! ! D23 D(1,2,19,18) -61.5053 calculate D2E/DX2 analytically ! ! D24 D(1,2,19,21) 170.6384 calculate D2E/DX2 analytically ! ! D25 D(9,2,19,15) 170.6099 calculate D2E/DX2 analytically ! ! D26 D(9,2,19,18) 59.2616 calculate D2E/DX2 analytically ! ! D27 D(9,2,19,21) -68.5947 calculate D2E/DX2 analytically ! ! D28 D(12,2,19,15) -68.1514 calculate D2E/DX2 analytically ! ! D29 D(12,2,19,18) -179.4997 calculate D2E/DX2 analytically ! ! D30 D(12,2,19,21) 52.644 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,1) 32.8648 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,7) -87.8413 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,8) 156.8124 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) -169.403 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) 69.8909 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -45.4554 calculate D2E/DX2 analytically ! ! D37 D(18,3,4,1) -66.0 calculate D2E/DX2 analytically ! ! D38 D(18,3,4,7) 173.2939 calculate D2E/DX2 analytically ! ! D39 D(18,3,4,8) 57.9476 calculate D2E/DX2 analytically ! ! D40 D(4,3,10,9) -34.3578 calculate D2E/DX2 analytically ! ! D41 D(4,3,10,14) 155.3481 calculate D2E/DX2 analytically ! ! D42 D(11,3,10,9) 168.953 calculate D2E/DX2 analytically ! ! D43 D(11,3,10,14) -1.3411 calculate D2E/DX2 analytically ! ! D44 D(18,3,10,9) 68.5727 calculate D2E/DX2 analytically ! ! D45 D(18,3,10,14) -101.7214 calculate D2E/DX2 analytically ! ! D46 D(4,3,18,17) -50.0192 calculate D2E/DX2 analytically ! ! D47 D(4,3,18,19) 61.2907 calculate D2E/DX2 analytically ! ! D48 D(4,3,18,20) -170.8395 calculate D2E/DX2 analytically ! ! D49 D(10,3,18,17) -170.7852 calculate D2E/DX2 analytically ! ! D50 D(10,3,18,19) -59.4753 calculate D2E/DX2 analytically ! ! D51 D(10,3,18,20) 68.3945 calculate D2E/DX2 analytically ! ! D52 D(11,3,18,17) 67.9747 calculate D2E/DX2 analytically ! ! D53 D(11,3,18,19) 179.2846 calculate D2E/DX2 analytically ! ! D54 D(11,3,18,20) -52.8456 calculate D2E/DX2 analytically ! ! D55 D(2,9,10,3) 0.0001 calculate D2E/DX2 analytically ! ! D56 D(2,9,10,14) 170.3315 calculate D2E/DX2 analytically ! ! D57 D(13,9,10,3) -170.3387 calculate D2E/DX2 analytically ! ! D58 D(13,9,10,14) -0.0072 calculate D2E/DX2 analytically ! ! D59 D(19,15,16,17) -0.9499 calculate D2E/DX2 analytically ! ! D60 D(22,15,16,17) 178.891 calculate D2E/DX2 analytically ! ! D61 D(16,15,19,2) -111.1191 calculate D2E/DX2 analytically ! ! D62 D(16,15,19,18) 0.5962 calculate D2E/DX2 analytically ! ! D63 D(16,15,19,21) 153.6304 calculate D2E/DX2 analytically ! ! D64 D(22,15,19,2) 69.0823 calculate D2E/DX2 analytically ! ! D65 D(22,15,19,18) -179.2024 calculate D2E/DX2 analytically ! ! D66 D(22,15,19,21) -26.1681 calculate D2E/DX2 analytically ! ! D67 D(15,16,17,18) 0.9386 calculate D2E/DX2 analytically ! ! D68 D(15,16,17,23) -178.923 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,3) 111.0889 calculate D2E/DX2 analytically ! ! D70 D(16,17,18,19) -0.5656 calculate D2E/DX2 analytically ! ! D71 D(16,17,18,20) -153.6489 calculate D2E/DX2 analytically ! ! D72 D(23,17,18,3) -69.0864 calculate D2E/DX2 analytically ! ! D73 D(23,17,18,19) 179.2591 calculate D2E/DX2 analytically ! ! D74 D(23,17,18,20) 26.1758 calculate D2E/DX2 analytically ! ! D75 D(3,18,19,2) 0.1212 calculate D2E/DX2 analytically ! ! D76 D(3,18,19,15) -106.1386 calculate D2E/DX2 analytically ! ! D77 D(3,18,19,21) 102.7691 calculate D2E/DX2 analytically ! ! D78 D(17,18,19,2) 106.2418 calculate D2E/DX2 analytically ! ! D79 D(17,18,19,15) -0.0181 calculate D2E/DX2 analytically ! ! D80 D(17,18,19,21) -151.1104 calculate D2E/DX2 analytically ! ! D81 D(20,18,19,2) -102.6016 calculate D2E/DX2 analytically ! ! D82 D(20,18,19,15) 151.1385 calculate D2E/DX2 analytically ! ! D83 D(20,18,19,21) 0.0463 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 1.433674 0.712016 1.353314 2 6 0 1.771813 1.446105 0.101793 3 6 0 1.899681 -1.249391 -0.157211 4 6 0 1.505170 -0.801367 1.207735 5 1 0 2.164811 1.042319 2.143611 6 1 0 0.415257 1.015702 1.719392 7 1 0 2.270656 -1.206169 1.927732 8 1 0 0.522721 -1.262893 1.499665 9 6 0 2.714320 0.914472 -0.777619 10 6 0 2.780209 -0.474290 -0.911069 11 1 0 1.789041 -2.327137 -0.360109 12 1 0 1.559382 2.527685 0.106593 13 1 0 3.274405 1.566417 -1.463284 14 1 0 3.392689 -0.928613 -1.703117 15 6 0 -1.021593 1.124977 -0.220942 16 8 0 -1.602810 -0.090247 0.194451 17 6 0 -0.911504 -1.141284 -0.441482 18 6 0 0.173903 -0.569228 -1.283643 19 6 0 0.106069 0.832616 -1.147079 20 1 0 0.539313 -1.111919 -2.158684 21 1 0 0.409024 1.566194 -1.897969 22 8 0 -1.524725 2.142074 0.228575 23 8 0 -1.309917 -2.269485 -0.200356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489809 0.000000 3 C 2.519119 2.710928 0.000000 4 C 1.522049 2.518996 1.489779 0.000000 5 H 1.126158 2.118139 3.258222 2.170292 0.000000 6 H 1.124016 2.154558 3.294814 2.179781 1.800447 7 H 2.170237 3.258444 2.118131 1.126156 2.261306 8 H 2.179798 3.294381 2.154400 1.124027 2.902607 9 C 2.494376 1.394387 2.393918 2.889252 2.975212 10 C 2.889275 2.393882 1.394422 2.494401 3.465529 11 H 3.506929 3.801448 1.102246 2.206058 4.214624 12 H 2.206076 1.102254 3.801538 3.506856 2.592740 13 H 3.471529 2.172952 3.394770 3.983834 3.809930 14 H 3.983864 3.394735 2.172970 3.471596 4.493281 15 C 2.945701 2.830265 3.765040 3.483742 3.968768 16 O 3.347660 3.709050 3.706039 3.345442 4.390547 17 C 3.486528 3.766952 2.827589 2.945467 4.573242 18 C 3.190949 2.921356 2.170203 2.834278 4.278653 19 C 2.833557 2.170427 2.920896 3.189442 3.887292 20 H 4.057185 3.629367 2.423921 3.515978 5.078655 21 H 3.514309 2.422945 3.630401 4.056141 4.437522 22 O 3.473072 3.371588 4.835019 4.336227 4.299942 23 O 4.339416 4.836731 3.368081 3.473155 5.341907 6 7 8 9 10 6 H 0.000000 7 H 2.902175 0.000000 8 H 2.291685 1.800482 0.000000 9 C 3.395732 3.465960 3.837974 0.000000 10 C 3.838281 2.975582 3.395554 1.396714 0.000000 11 H 4.169673 2.592825 2.488964 3.396835 2.172329 12 H 2.489224 4.214751 4.169388 2.172134 3.396749 13 H 4.313634 4.493744 4.935162 1.099484 2.171095 14 H 4.935487 3.810389 4.313499 2.171105 1.099491 15 C 2.416894 4.570552 3.323751 3.783021 4.181822 16 O 2.760646 4.387857 2.756187 4.537840 4.536576 17 C 3.329003 3.967811 2.416577 4.181593 3.780759 18 C 3.404185 3.887802 2.889577 2.985154 2.634513 19 C 2.888906 4.277446 3.401472 2.635559 2.985754 20 H 4.425114 4.439057 3.661501 3.277844 2.642864 21 H 3.659013 5.078155 4.422734 2.644676 3.280254 22 O 2.693469 5.338799 4.171511 4.526469 5.164940 23 O 4.177811 4.298826 2.694784 5.163845 4.522938 11 12 13 14 15 11 H 0.000000 12 H 4.882607 0.000000 13 H 4.310808 2.515920 0.000000 14 H 2.516193 4.310691 2.509319 0.000000 15 C 4.453776 2.955724 4.493760 5.089200 0.000000 16 O 4.100715 4.106185 5.411086 5.409125 1.409658 17 C 2.950561 4.457241 5.088964 4.490326 2.279627 18 C 2.559654 3.666494 3.769133 3.265838 2.329995 19 C 3.665481 2.560678 3.267537 3.770010 1.488230 20 H 2.504685 4.406670 3.890732 2.895323 3.345890 21 H 4.407662 2.503209 2.898165 3.894135 2.248056 22 O 5.594768 3.110513 5.121075 6.110769 1.220529 23 O 3.103608 5.598208 6.109430 5.115734 3.406747 16 17 18 19 20 16 O 0.000000 17 C 1.409608 0.000000 18 C 2.360275 1.488151 0.000000 19 C 2.360435 2.330152 1.410113 0.000000 20 H 3.342118 2.248225 1.092582 2.234337 0.000000 21 H 3.342080 3.345981 2.234436 1.092590 2.693926 22 O 2.233947 3.406678 3.538827 2.503316 4.532960 23 O 2.233995 1.220537 2.503219 3.538973 2.931664 21 22 23 21 H 0.000000 22 O 2.931418 0.000000 23 O 4.533109 4.437564 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 -0.967540 -0.763044 1.438063 2 6 0 -1.372534 -1.355194 0.132358 3 6 0 -1.369016 1.355729 0.135920 4 6 0 -0.965274 0.759002 1.439895 5 1 0 -1.695423 -1.132563 2.213869 6 1 0 0.042551 -1.149727 1.744014 7 1 0 -1.691667 1.128738 2.216990 8 1 0 0.046132 1.141954 1.746229 9 6 0 -2.307512 -0.695850 -0.664762 10 6 0 -2.305709 0.700862 -0.662934 11 1 0 -1.208479 2.441434 0.033850 12 1 0 -1.215453 -2.441163 0.027664 13 1 0 -2.916360 -1.250410 -1.393206 14 1 0 -2.913032 1.258905 -1.390002 15 6 0 1.425076 -1.139961 -0.238385 16 8 0 2.077259 -0.000274 0.274359 17 6 0 1.425389 1.139666 -0.238082 18 6 0 0.292376 0.705124 -1.099504 19 6 0 0.291922 -0.704989 -1.099540 20 1 0 -0.065753 1.347092 -1.907808 21 1 0 -0.065927 -1.346834 -1.908076 22 8 0 1.886336 -2.218988 0.097224 23 8 0 1.886448 2.218576 0.098204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200894 0.8807015 0.6753274 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5494102966 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 v5.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) = -0.504196411750E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.79D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.61D-09 Max=1.10D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.66D-09 Max=1.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45668 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19014 -1.18107 -0.97164 -0.89234 -0.86949 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63203 -0.59049 -0.58332 -0.57027 Alpha occ. eigenvalues -- -0.55531 -0.54825 -0.54276 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48020 -0.46965 -0.45538 -0.45529 -0.44547 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34276 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09316 0.10606 0.11563 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151470 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080614 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080732 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151534 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897123 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892528 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 0.897071 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892516 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149073 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148853 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861847 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861946 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 0.859923 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859925 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677324 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.264534 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677297 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205129 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 4.205273 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829394 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829395 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263222 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263277 Mulliken charges: 1 1 C -0.151470 2 C -0.080614 3 C -0.080732 4 C -0.151534 5 H 0.102877 6 H 0.107472 7 H 0.102929 8 H 0.107484 9 C -0.149073 10 C -0.148853 11 H 0.138153 12 H 0.138054 13 H 0.140077 14 H 0.140075 15 C 0.322676 16 O -0.264534 17 C 0.322703 18 C -0.205129 19 C -0.205273 20 H 0.170606 21 H 0.170605 22 O -0.263222 23 O -0.263277 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058880 2 C 0.057440 3 C 0.057421 4 C 0.058878 9 C -0.008995 10 C -0.008778 15 C 0.322676 16 O -0.264534 17 C 0.322703 18 C -0.034523 19 C -0.034667 22 O -0.263222 23 O -0.263277 APT charges: 1 1 C -0.063077 2 C -0.118962 3 C -0.119531 4 C -0.063279 5 H 0.058115 6 H 0.057082 7 H 0.058179 8 H 0.057094 9 C -0.157459 10 C -0.156778 11 H 0.098398 12 H 0.098261 13 H 0.140651 14 H 0.140647 15 C 1.155155 16 O -0.819672 17 C 1.155050 18 C -0.135922 19 C -0.136371 20 H 0.094425 21 H 0.094406 22 O -0.718240 23 O -0.718190 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052120 2 C -0.020701 3 C -0.021132 4 C 0.051994 9 C -0.016809 10 C -0.016131 15 C 1.155155 16 O -0.819672 17 C 1.155050 18 C -0.041497 19 C -0.041965 22 O -0.718240 23 O -0.718190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2731 Y= 0.0011 Z= -1.7779 Tot= 5.5647 N-N= 4.705494102966D+02 E-N=-8.432504683244D+02 KE=-4.715026875404D+01 Exact polarizability: 112.826 -0.001 122.737 7.064 0.021 70.264 Approx polarizability: 87.626 0.000 117.860 8.103 0.032 51.672 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.4381 -1.0837 -0.5428 -0.0047 0.5024 1.2253 Low frequencies --- 2.5988 60.8565 123.8499 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3350492 16.5271384 8.9869490 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.4381 60.8564 123.8499 Red. masses -- 7.0432 4.4902 7.1615 Frc consts -- 2.7390 0.0098 0.0647 IR Inten -- 96.8079 0.5523 0.0417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 2 6 0.32 0.07 -0.15 0.09 0.04 0.12 -0.15 0.06 0.03 3 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 4 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 5 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 6 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 7 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 8 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 9 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 10 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 11 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 12 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 13 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 14 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 15 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 16 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 17 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 18 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 19 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 20 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 21 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.1420 167.4859 218.7989 Red. masses -- 8.3608 14.3949 4.4251 Frc consts -- 0.0954 0.2379 0.1248 IR Inten -- 4.1575 0.3645 0.2160 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.09 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 3 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 4 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 5 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.19 -0.11 6 1 0.24 -0.01 -0.05 0.10 0.00 0.00 0.22 0.20 -0.16 7 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 8 1 0.24 0.01 -0.05 0.10 0.00 0.01 -0.22 0.20 0.16 9 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 10 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.06 11 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 12 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 13 1 0.04 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 14 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.03 16 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 17 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 18 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 19 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 20 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 21 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 23 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 7 8 9 A A A Frequencies -- 234.7285 257.6297 359.3809 Red. masses -- 3.8325 1.9124 3.0033 Frc consts -- 0.1244 0.0748 0.2285 IR Inten -- 3.3416 0.1325 2.8185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.16 0.13 -0.04 -0.03 -0.14 0.00 0.05 2 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 3 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 4 6 -0.12 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 5 1 -0.23 -0.01 0.05 0.40 -0.21 0.14 -0.33 -0.01 -0.12 6 1 -0.16 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 7 1 -0.22 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 8 1 -0.15 -0.01 0.26 -0.27 0.11 0.29 -0.20 0.00 0.24 9 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 10 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 11 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 12 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 13 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 14 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 15 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 16 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 17 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 18 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 19 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.14 20 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 21 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 22 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 23 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6290 446.4851 500.7959 Red. masses -- 11.0233 7.0446 2.1243 Frc consts -- 0.9910 0.8274 0.3139 IR Inten -- 19.5770 0.0294 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.05 0.07 0.00 -0.02 0.00 -0.02 2 6 -0.04 -0.01 0.05 -0.10 -0.01 0.05 0.08 0.03 -0.07 3 6 -0.04 0.01 0.05 0.10 -0.01 -0.05 -0.08 0.03 0.07 4 6 0.03 0.00 0.02 0.05 0.07 0.00 0.02 0.00 0.02 5 1 0.10 -0.01 0.08 -0.04 0.14 0.04 -0.17 0.01 -0.16 6 1 0.06 0.01 -0.05 -0.05 0.03 -0.05 -0.08 -0.04 0.11 7 1 0.10 0.01 0.08 0.04 0.14 -0.04 0.17 0.01 0.16 8 1 0.06 -0.01 -0.05 0.05 0.03 0.05 0.08 -0.04 -0.11 9 6 0.06 0.00 -0.06 0.04 0.00 -0.06 -0.13 -0.02 0.13 10 6 0.06 0.00 -0.06 -0.04 0.00 0.06 0.13 -0.02 -0.13 11 1 -0.12 0.03 0.10 0.01 0.01 -0.05 -0.10 0.03 0.08 12 1 -0.12 -0.03 0.10 -0.02 0.01 0.05 0.10 0.03 -0.08 13 1 0.15 0.00 -0.14 0.14 0.04 -0.18 -0.42 -0.06 0.40 14 1 0.15 0.00 -0.14 -0.14 0.04 0.18 0.42 -0.06 -0.40 15 6 -0.13 -0.01 -0.12 0.14 -0.07 -0.26 0.01 -0.02 -0.04 16 8 -0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 17 6 -0.13 0.01 -0.12 -0.14 -0.07 0.26 -0.01 -0.02 0.04 18 6 -0.16 0.02 -0.10 -0.21 0.02 0.29 0.00 0.01 0.04 19 6 -0.16 -0.02 -0.10 0.21 0.02 -0.29 0.00 0.01 -0.04 20 1 -0.20 -0.02 -0.12 -0.10 0.17 0.34 -0.02 0.07 0.09 21 1 -0.20 0.02 -0.12 0.10 0.17 -0.34 0.02 0.07 -0.09 22 8 0.31 0.28 0.25 0.02 0.01 0.15 0.02 0.01 0.03 23 8 0.31 -0.28 0.25 -0.02 0.01 -0.15 -0.02 0.01 -0.03 13 14 15 A A A Frequencies -- 554.9440 581.9187 601.5262 Red. masses -- 6.2300 5.5741 5.5640 Frc consts -- 1.1304 1.1121 1.1862 IR Inten -- 17.4729 0.4714 1.3388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 0.05 0.03 0.18 2 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 -0.03 0.31 0.04 3 6 0.01 0.00 0.03 0.10 -0.07 0.12 -0.04 -0.31 0.04 4 6 0.02 0.05 0.05 0.05 0.21 0.21 0.05 -0.03 0.18 5 1 -0.05 0.05 -0.08 0.01 0.14 -0.19 0.22 -0.13 0.24 6 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 0.12 -0.02 -0.08 7 1 0.05 0.05 0.07 -0.01 0.14 0.19 0.22 0.13 0.24 8 1 0.03 0.02 0.04 0.02 0.19 0.32 0.12 0.02 -0.08 9 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 -0.14 0.02 -0.16 10 6 0.05 -0.02 0.00 0.12 -0.18 0.16 -0.14 -0.02 -0.16 11 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 -0.03 -0.30 0.06 12 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 -0.03 0.30 0.06 13 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 0.03 -0.19 -0.13 14 1 0.15 0.00 -0.08 0.19 -0.03 0.21 0.03 0.19 -0.13 15 6 0.23 0.13 0.06 -0.08 -0.01 0.03 0.09 0.00 -0.09 16 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 0.07 17 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 0.09 0.00 -0.09 18 6 -0.19 -0.14 -0.01 0.05 0.01 -0.02 0.04 0.01 -0.04 19 6 0.19 -0.14 0.01 -0.06 0.01 0.02 0.04 -0.01 -0.04 20 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 0.03 0.00 -0.04 21 1 0.35 -0.34 0.10 -0.04 0.03 0.00 0.03 0.00 -0.04 22 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 -0.02 -0.01 0.02 23 8 0.18 -0.10 0.10 -0.02 0.02 0.00 -0.02 0.01 0.02 16 17 18 A A A Frequencies -- 674.2290 698.1099 734.5550 Red. masses -- 6.7834 12.1775 6.0654 Frc consts -- 1.8168 3.4967 1.9282 IR Inten -- 9.2571 0.8829 4.8033 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 2 6 0.02 0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 3 6 0.02 -0.13 -0.02 0.01 0.02 0.00 0.04 0.00 -0.02 4 6 0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 5 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 6 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 7 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 8 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 9 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 10 6 -0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 11 1 0.23 -0.17 -0.13 0.01 0.02 0.01 -0.12 0.04 0.10 12 1 0.23 0.17 -0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 13 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 14 1 0.06 0.06 -0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 15 6 -0.27 0.03 0.32 0.06 0.39 -0.05 -0.09 -0.06 0.30 16 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 -0.03 0.00 17 6 -0.27 -0.03 0.33 0.06 -0.39 -0.05 0.09 -0.06 -0.30 18 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 19 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 20 1 0.29 0.08 -0.12 0.01 0.25 0.13 -0.42 0.22 0.16 21 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 22 8 0.05 0.05 -0.08 -0.13 0.37 -0.07 0.09 -0.11 -0.02 23 8 0.05 -0.05 -0.08 -0.13 -0.37 -0.07 -0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.5215 802.3647 819.7270 Red. masses -- 5.8263 1.1456 1.2142 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5836 72.0700 0.3821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 2 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 3 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 4 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 5 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.31 0.26 -0.24 6 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 7 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 8 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 9 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 10 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 11 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 12 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 13 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.02 -0.04 14 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.02 -0.05 15 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 16 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 17 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 18 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 19 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 20 1 0.23 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 21 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.6018 891.9372 971.0973 Red. masses -- 1.5091 1.1532 1.4857 Frc consts -- 0.6848 0.5405 0.8255 IR Inten -- 1.2823 13.6274 1.0159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 2 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 3 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 4 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 5 1 0.13 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 6 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 7 1 -0.14 -0.03 -0.19 -0.06 -0.08 -0.02 -0.11 0.00 -0.18 8 1 -0.03 -0.03 0.11 -0.03 0.08 0.07 -0.02 -0.02 0.05 9 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 10 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 11 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 12 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 13 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 14 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 15 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 18 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 19 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 20 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 21 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7798 984.8563 996.8696 Red. masses -- 1.3220 1.4601 2.0538 Frc consts -- 0.7432 0.8344 1.2025 IR Inten -- 0.0540 2.7384 0.1068 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 2 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 0.00 3 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 4 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 5 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 6 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 7 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 8 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 9 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 10 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 11 1 0.37 -0.06 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 12 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 13 1 -0.20 0.00 0.13 -0.41 -0.04 0.39 0.01 -0.11 -0.11 14 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 15 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 16 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 18 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 19 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 20 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22 21 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.28 -0.11 0.22 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.0985 1063.8882 1069.0101 Red. masses -- 1.6379 2.0731 2.1185 Frc consts -- 1.0824 1.3825 1.4264 IR Inten -- 0.0596 1.9077 19.0463 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 2 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 3 6 0.06 -0.03 -0.03 -0.01 -0.07 0.07 0.01 -0.02 0.00 4 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 5 1 -0.21 0.05 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 6 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.13 7 1 0.21 0.05 0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 8 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.13 9 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 10 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 11 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 12 1 0.16 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 13 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 14 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 15 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 16 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 17 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 18 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 19 6 0.00 0.00 0.04 0.01 0.01 0.04 -0.08 -0.03 -0.08 20 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 21 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 22 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 23 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9903 1099.5972 1101.8148 Red. masses -- 1.1741 5.1248 1.6998 Frc consts -- 0.8309 3.6509 1.2158 IR Inten -- 3.2052 2.8634 9.3955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 0.01 0.10 2 6 -0.01 -0.01 0.02 -0.01 -0.02 0.02 0.06 -0.08 -0.08 3 6 -0.01 0.01 0.02 -0.01 0.02 0.02 -0.06 -0.08 0.08 4 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.01 -0.10 5 1 0.01 0.11 0.05 0.00 0.10 0.04 0.12 0.17 0.27 6 1 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 0.07 0.26 0.12 7 1 0.00 -0.11 0.04 0.00 -0.10 0.04 -0.12 0.17 -0.27 8 1 -0.02 0.03 -0.03 -0.01 0.00 0.00 -0.07 0.26 -0.11 9 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 -0.01 10 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 0.01 11 1 0.13 -0.01 0.04 0.15 0.00 0.09 0.15 -0.11 0.02 12 1 0.13 0.01 0.04 0.15 0.00 0.09 -0.15 -0.11 -0.02 13 1 -0.01 0.00 0.01 -0.01 -0.03 0.02 -0.15 0.36 -0.20 14 1 -0.01 0.00 0.01 -0.02 0.02 0.01 0.15 0.36 0.20 15 6 0.03 0.00 0.00 0.01 -0.07 0.04 0.00 0.01 0.00 16 8 -0.02 0.00 -0.01 0.23 0.00 0.17 0.00 -0.03 0.00 17 6 0.03 0.00 0.00 0.01 0.07 0.04 0.00 0.01 0.00 18 6 -0.05 0.03 -0.03 -0.23 0.01 -0.20 -0.04 0.02 0.01 19 6 -0.05 -0.03 -0.03 -0.23 -0.01 -0.20 0.03 0.02 -0.01 20 1 0.32 0.56 0.22 -0.36 -0.23 -0.33 0.11 -0.09 -0.14 21 1 0.32 -0.56 0.22 -0.36 0.22 -0.33 -0.12 -0.09 0.14 22 8 0.01 -0.03 0.01 0.06 -0.13 0.04 0.00 0.01 0.00 23 8 0.01 0.03 0.01 0.06 0.13 0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6160 1167.5145 1182.3518 Red. masses -- 1.1602 1.1565 1.2250 Frc consts -- 0.9208 0.9288 1.0090 IR Inten -- 1.3443 3.2232 0.6729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.02 0.05 2 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 3 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 4 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 5 1 0.09 0.39 0.29 0.02 0.51 0.17 0.05 0.10 0.12 6 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 7 1 0.09 -0.38 0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 8 1 -0.09 0.35 -0.29 0.07 -0.41 0.08 -0.02 0.09 0.01 9 6 0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 10 6 0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 11 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 0.20 0.05 0.39 12 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 0.20 -0.06 0.38 13 1 0.03 0.01 0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 14 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 17 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 19 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 20 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 21 1 -0.09 0.03 0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.7074 1203.1087 1208.2746 Red. masses -- 1.4766 1.5013 2.0289 Frc consts -- 1.2501 1.2803 1.7452 IR Inten -- 91.9222 0.8599 162.8817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 2 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 3 6 0.01 0.01 0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 4 6 0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 5 1 0.01 0.04 0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 6 1 0.03 0.18 0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 7 1 -0.01 0.04 -0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 8 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 0.03 -0.19 0.07 9 6 0.00 -0.02 -0.01 0.07 0.05 0.04 0.00 0.01 0.01 10 6 0.00 -0.02 0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 11 1 0.31 0.01 0.47 -0.11 -0.10 -0.21 -0.25 -0.01 -0.42 12 1 -0.31 0.01 -0.47 -0.11 0.10 -0.21 0.25 -0.02 0.42 13 1 0.11 -0.27 0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 14 1 -0.11 -0.27 -0.09 -0.21 -0.55 -0.10 0.10 0.25 0.09 15 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 16 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 17 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 18 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 19 6 0.01 0.02 0.02 -0.02 0.01 0.00 0.01 0.03 0.02 20 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 21 1 0.11 -0.12 0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 22 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7570 1303.9862 1335.8854 Red. masses -- 1.1071 2.6345 1.3208 Frc consts -- 1.0074 2.6394 1.3887 IR Inten -- 3.1939 0.0551 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 2 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 3 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 4 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 5 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 6 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 7 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 8 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 9 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 10 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 11 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 12 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 13 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 14 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 15 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 18 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 19 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 20 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 21 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5535 1401.4719 1409.4500 Red. masses -- 8.1464 1.1165 3.4963 Frc consts -- 9.2942 1.2921 4.0922 IR Inten -- 220.4407 5.3737 1.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 2 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 3 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 4 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 5 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.08 -0.18 -0.19 6 1 -0.06 -0.04 0.12 -0.23 -0.24 0.39 -0.05 -0.27 -0.28 7 1 0.11 0.08 0.05 -0.35 -0.25 -0.19 -0.08 0.18 -0.19 8 1 -0.06 0.05 0.13 0.23 -0.24 -0.40 -0.04 0.27 -0.27 9 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 10 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 11 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 12 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 13 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 14 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 15 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.12 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 21 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 22 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1297 1442.3359 1470.7332 Red. masses -- 1.1220 2.2877 6.0513 Frc consts -- 1.3239 2.8040 7.7120 IR Inten -- 3.1973 2.8811 95.6589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 2 6 0.00 0.01 0.00 -0.02 -0.07 -0.08 0.02 -0.06 0.18 3 6 0.00 -0.01 0.00 0.02 -0.08 0.08 0.02 0.06 0.18 4 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 5 1 0.35 -0.26 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 6 1 -0.23 -0.24 0.40 0.01 -0.33 -0.32 -0.02 -0.11 -0.08 7 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.16 8 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 9 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 10 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 11 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 12 1 0.00 0.01 -0.01 0.05 -0.07 0.03 0.13 -0.01 -0.11 13 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 14 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 15 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 16 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 17 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 20 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 21 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1535 1665.7381 1691.6689 Red. masses -- 4.5789 9.5866 8.3901 Frc consts -- 6.4327 15.6721 14.1464 IR Inten -- 1.8891 14.3262 17.1385 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 2 6 -0.17 0.01 -0.22 0.11 -0.13 0.16 0.26 -0.13 0.31 3 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 -0.26 -0.13 -0.31 4 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 5 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 6 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 7 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 8 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 9 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 10 6 0.09 -0.24 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 11 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 12 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 13 1 0.26 -0.16 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 14 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 18 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 19 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 20 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 21 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6555 2176.0350 2980.7666 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1410 35.9083 5.6900 IR Inten -- 632.3807 202.4869 0.0430 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 -0.06 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 5 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 0.18 -0.38 6 1 0.01 0.00 0.01 0.01 0.01 0.00 0.40 -0.16 0.14 7 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 8 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 12 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 18 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 19 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 20 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4452 3071.9464 3073.1852 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8140 5.8262 5.8520 IR Inten -- 17.0955 11.7055 4.7065 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 5 1 -0.34 -0.19 0.39 -0.29 -0.13 0.29 -0.31 -0.14 0.31 6 1 -0.38 0.16 -0.14 0.49 -0.18 0.13 0.50 -0.18 0.14 7 1 -0.34 0.19 0.39 -0.30 0.14 0.30 0.30 -0.14 -0.30 8 1 -0.38 -0.16 -0.14 0.51 0.18 0.14 -0.48 -0.17 -0.13 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1934 3166.3625 3186.6618 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3681 6.4458 IR Inten -- 57.6477 4.7055 32.5261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.01 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 10 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.03 0.04 11 1 0.10 0.67 -0.06 0.11 0.69 -0.07 0.02 0.11 -0.01 12 1 -0.10 0.70 0.07 0.10 -0.66 -0.07 -0.02 0.11 0.01 13 1 -0.06 -0.06 -0.07 0.08 0.07 0.09 0.39 0.35 0.46 14 1 0.06 -0.05 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 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 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8642 3224.4522 3230.5487 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6194 6.6845 IR Inten -- 59.2342 46.3063 82.8017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 12 1 -0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 13 1 0.39 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 14 1 0.38 -0.35 0.45 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 0.02 -0.04 0.04 -0.02 0.04 -0.04 19 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 20 1 -0.01 0.02 -0.02 -0.23 0.41 -0.51 0.24 -0.42 0.52 21 1 -0.01 -0.02 -0.02 0.24 0.42 0.52 0.23 0.41 0.52 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 -- 1479.187662049.208752672.39454 X 1.00000 0.00007 0.00254 Y -0.00007 1.00000 -0.00005 Z -0.00254 0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22009 0.88070 0.67533 1 imaginary frequencies ignored. Zero-point vibrational energy 486501.9 (Joules/Mol) 116.27675 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.19 200.19 240.97 314.80 (Kelvin) 337.72 370.67 517.07 562.03 642.39 720.53 798.44 837.25 865.46 970.06 1004.42 1056.86 1110.05 1154.42 1179.40 1262.67 1283.30 1397.19 1405.37 1416.99 1434.27 1523.80 1530.70 1538.07 1576.88 1582.07 1585.26 1669.87 1679.79 1701.14 1724.67 1731.00 1738.44 1788.05 1876.14 1922.04 2002.13 2016.40 2027.88 2036.05 2075.20 2116.05 2221.69 2396.62 2433.93 3019.49 3130.83 4288.65 4321.28 4419.84 4421.62 4554.00 4555.68 4584.89 4599.57 4639.26 4648.03 Zero-point correction= 0.185299 (Hartree/Particle) Thermal correction to Energy= 0.195300 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149534 Sum of electronic and zero-point Energies= 0.134879 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.310 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.281 26.400 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.816 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.969 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.678 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165664D-68 -68.780773 -158.373582 Total V=0 0.282213D+17 16.450577 37.878854 Vib (Bot) 0.174104D-82 -82.759190 -190.560077 Vib (Bot) 1 0.339294D+01 0.530576 1.221696 Vib (Bot) 2 0.164855D+01 0.217102 0.499895 Vib (Bot) 3 0.146169D+01 0.164856 0.379594 Vib (Bot) 4 0.120422D+01 0.080706 0.185834 Vib (Bot) 5 0.904498D+00 -0.043593 -0.100376 Vib (Bot) 6 0.837340D+00 -0.077098 -0.177525 Vib (Bot) 7 0.754794D+00 -0.122172 -0.281311 Vib (Bot) 8 0.510228D+00 -0.292236 -0.672898 Vib (Bot) 9 0.459388D+00 -0.337820 -0.777860 Vib (Bot) 10 0.385176D+00 -0.414340 -0.954054 Vib (Bot) 11 0.327952D+00 -0.484190 -1.114888 Vib (Bot) 12 0.281446D+00 -0.550605 -1.267814 Vib (Bot) 13 0.261358D+00 -0.582764 -1.341863 Vib (Bot) 14 0.247845D+00 -0.605820 -1.394951 Vib (V=0) 0.296592D+03 2.472160 5.692359 Vib (V=0) 1 0.392958D+01 0.594346 1.368533 Vib (V=0) 2 0.222270D+01 0.346882 0.798725 Vib (V=0) 3 0.204484D+01 0.310660 0.715321 Vib (V=0) 4 0.180390D+01 0.256212 0.589950 Vib (V=0) 5 0.153350D+01 0.185683 0.427551 Vib (V=0) 6 0.147526D+01 0.168869 0.388836 Vib (V=0) 7 0.140538D+01 0.147794 0.340308 Vib (V=0) 8 0.121438D+01 0.084353 0.194230 Vib (V=0) 9 0.117900D+01 0.071513 0.164664 Vib (V=0) 10 0.113116D+01 0.053523 0.123242 Vib (V=0) 11 0.109796D+01 0.040585 0.093451 Vib (V=0) 12 0.107377D+01 0.030911 0.071176 Vib (V=0) 13 0.106419D+01 0.027018 0.062212 Vib (V=0) 14 0.105806D+01 0.024509 0.056434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101883D+07 6.008101 13.834165 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004940 0.000022094 -0.000041482 2 6 -0.000033281 0.000004645 0.000057574 3 6 -0.000013445 0.000019552 -0.000034507 4 6 -0.000010229 -0.000027153 -0.000009275 5 1 0.000003012 -0.000004548 0.000000177 6 1 -0.000000333 0.000012515 -0.000010740 7 1 0.000001717 -0.000001936 -0.000000779 8 1 0.000000563 -0.000003868 0.000003917 9 6 -0.000012318 0.000004371 -0.000015071 10 6 -0.000005233 -0.000032747 -0.000004076 11 1 0.000020643 -0.000006709 0.000004590 12 1 -0.000023693 -0.000011080 -0.000009629 13 1 0.000005722 0.000002955 0.000002937 14 1 0.000009248 -0.000002667 0.000008881 15 6 0.000015046 -0.000001434 0.000003959 16 8 -0.000002019 0.000011907 0.000001389 17 6 -0.000023939 -0.000000248 -0.000008785 18 6 0.000063401 -0.000029202 0.000027654 19 6 -0.000015482 0.000059913 -0.000001776 20 1 0.000000901 -0.000004887 0.000003678 21 1 0.000007080 -0.000011746 -0.000008873 22 8 0.000016080 -0.000001130 0.000017879 23 8 0.000001499 0.000001402 0.000012354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063401 RMS 0.000018750 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054343 RMS 0.000011076 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 --- -0.06900 0.00215 0.00455 0.00811 0.00834 Eigenvalues --- 0.01159 0.01234 0.01270 0.01811 0.01833 Eigenvalues --- 0.02281 0.02518 0.02720 0.03300 0.03329 Eigenvalues --- 0.03541 0.03643 0.03756 0.03909 0.04219 Eigenvalues --- 0.04400 0.04468 0.04972 0.04991 0.06286 Eigenvalues --- 0.06503 0.07438 0.08258 0.08693 0.09187 Eigenvalues --- 0.10143 0.11066 0.11089 0.11592 0.12135 Eigenvalues --- 0.13134 0.14324 0.16822 0.17066 0.25813 Eigenvalues --- 0.30728 0.31422 0.31626 0.32172 0.33624 Eigenvalues --- 0.34300 0.35182 0.35291 0.35693 0.36329 Eigenvalues --- 0.37291 0.38076 0.38879 0.39477 0.40257 Eigenvalues --- 0.40574 0.43500 0.50254 0.53213 0.60942 Eigenvalues --- 0.67469 1.17545 1.18485 Eigenvectors required to have negative eigenvalues: R7 R11 R23 D80 D82 1 -0.56931 -0.56766 0.14909 0.13645 -0.13596 R5 R9 R14 D16 D40 1 0.13115 0.13096 -0.12992 0.11416 -0.11392 Angle between quadratic step and forces= 70.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120242 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81533 -0.00005 0.00000 -0.00009 -0.00009 2.81524 R2 2.87626 0.00002 0.00000 0.00006 0.00006 2.87632 R3 2.12813 0.00000 0.00000 0.00002 0.00002 2.12815 R4 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R5 2.63501 0.00002 0.00000 -0.00002 -0.00002 2.63499 R6 2.08296 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R7 4.10151 -0.00005 0.00000 -0.00006 -0.00006 4.10145 R8 2.81527 -0.00001 0.00000 -0.00003 -0.00003 2.81524 R9 2.63508 -0.00001 0.00000 -0.00009 -0.00009 2.63499 R10 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R11 4.10109 -0.00002 0.00000 0.00037 0.00037 4.10146 R12 2.12813 0.00000 0.00000 0.00002 0.00002 2.12815 R13 2.12410 0.00000 0.00000 -0.00002 -0.00002 2.12409 R14 2.63941 0.00003 0.00000 0.00009 0.00009 2.63950 R15 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R16 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R17 2.66387 0.00000 0.00000 -0.00005 -0.00005 2.66382 R18 2.81235 -0.00001 0.00000 -0.00007 -0.00007 2.81227 R19 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R20 2.66377 0.00001 0.00000 0.00005 0.00005 2.66382 R21 2.81220 0.00002 0.00000 0.00007 0.00007 2.81227 R22 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R23 2.66473 0.00003 0.00000 0.00000 0.00000 2.66472 R24 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R25 2.06470 0.00000 0.00000 -0.00002 -0.00002 2.06467 A1 1.98114 0.00001 0.00000 0.00011 0.00011 1.98125 A2 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A3 1.92422 -0.00002 0.00000 -0.00006 -0.00006 1.92416 A4 1.90525 -0.00001 0.00000 -0.00011 -0.00011 1.90514 A5 1.92022 0.00001 0.00000 0.00009 0.00009 1.92031 A6 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A7 2.08904 0.00000 0.00000 0.00003 0.00003 2.08907 A8 2.02205 0.00000 0.00000 0.00004 0.00004 2.02209 A9 1.74153 -0.00001 0.00000 0.00031 0.00031 1.74184 A10 2.10265 0.00000 0.00000 0.00017 0.00017 2.10281 A11 1.61891 0.00001 0.00000 -0.00039 -0.00039 1.61852 A12 1.70313 -0.00001 0.00000 -0.00050 -0.00050 1.70263 A13 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A14 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A15 1.74236 -0.00003 0.00000 -0.00052 -0.00052 1.74184 A16 2.10293 0.00000 0.00000 -0.00011 -0.00011 2.10281 A17 1.61814 0.00001 0.00000 0.00038 0.00038 1.61852 A18 1.70225 0.00002 0.00000 0.00038 0.00038 1.70263 A19 1.98132 0.00000 0.00000 -0.00007 -0.00007 1.98125 A20 1.92023 0.00000 0.00000 0.00008 0.00008 1.92031 A21 1.87305 0.00000 0.00000 -0.00005 -0.00005 1.87300 A22 1.92403 0.00000 0.00000 0.00013 0.00013 1.92416 A23 1.85509 0.00000 0.00000 -0.00006 -0.00006 1.85503 A24 2.06149 0.00001 0.00000 0.00002 0.00002 2.06152 A25 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A26 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A27 2.06150 -0.00001 0.00000 0.00002 0.00002 2.06152 A28 2.10776 0.00000 0.00000 0.00004 0.00004 2.10780 A29 2.10130 0.00001 0.00000 -0.00001 -0.00001 2.10129 A30 1.90333 0.00000 0.00000 -0.00004 -0.00004 1.90330 A31 2.02627 0.00000 0.00000 0.00004 0.00004 2.02631 A32 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A33 1.88350 0.00001 0.00000 0.00001 0.00001 1.88351 A34 1.90327 0.00000 0.00000 0.00003 0.00003 1.90330 A35 2.02640 -0.00001 0.00000 -0.00008 -0.00008 2.02631 A36 2.35351 0.00001 0.00000 0.00006 0.00006 2.35357 A37 1.73736 0.00000 0.00000 0.00080 0.00080 1.73816 A38 1.87503 0.00001 0.00000 0.00014 0.00014 1.87516 A39 1.56487 0.00000 0.00000 -0.00064 -0.00064 1.56423 A40 1.86739 -0.00001 0.00000 -0.00012 -0.00012 1.86726 A41 2.10160 0.00001 0.00000 -0.00005 -0.00005 2.10155 A42 2.19869 0.00000 0.00000 0.00009 0.00009 2.19878 A43 1.73952 -0.00003 0.00000 -0.00136 -0.00136 1.73816 A44 1.87529 0.00000 0.00000 -0.00012 -0.00012 1.87516 A45 1.56366 0.00001 0.00000 0.00056 0.00057 1.56423 A46 1.86713 0.00001 0.00000 0.00013 0.00013 1.86726 A47 2.10121 0.00001 0.00000 0.00035 0.00035 2.10155 A48 2.19886 -0.00001 0.00000 -0.00008 -0.00008 2.19878 A49 3.85437 0.00000 0.00000 -0.00011 -0.00011 3.85425 A50 2.10672 0.00000 0.00000 -0.00013 -0.00013 2.10659 D1 -0.57431 0.00001 0.00000 0.00046 0.00046 -0.57385 D2 2.95688 0.00000 0.00000 -0.00019 -0.00019 2.95669 D3 1.15160 0.00001 0.00000 0.00020 0.00020 1.15180 D4 1.53237 0.00000 0.00000 0.00037 0.00037 1.53274 D5 -1.21962 -0.00001 0.00000 -0.00028 -0.00028 -1.21991 D6 -3.02490 0.00001 0.00000 0.00011 0.00011 -3.02479 D7 -2.73761 0.00000 0.00000 0.00031 0.00031 -2.73730 D8 0.79359 -0.00001 0.00000 -0.00035 -0.00035 0.79324 D9 -1.01170 0.00000 0.00000 0.00005 0.00005 -1.01165 D10 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D11 -2.16493 0.00000 0.00000 -0.00061 -0.00061 -2.16554 D12 -2.08799 0.00000 0.00000 -0.00039 -0.00039 -2.08838 D13 2.02984 0.00000 0.00000 -0.00057 -0.00057 2.02927 D14 2.16590 0.00000 0.00000 -0.00036 -0.00036 2.16554 D15 0.00054 -0.00001 0.00000 -0.00054 -0.00054 0.00000 D16 0.59993 -0.00001 0.00000 -0.00025 -0.00025 0.59968 D17 -2.71094 0.00000 0.00000 -0.00010 -0.00010 -2.71104 D18 -2.94945 0.00001 0.00000 0.00041 0.00041 -2.94904 D19 0.02287 0.00001 0.00000 0.00055 0.00055 0.02342 D20 -1.19603 0.00000 0.00000 -0.00038 -0.00038 -1.19642 D21 1.77628 0.00000 0.00000 -0.00024 -0.00024 1.77604 D22 0.86993 0.00000 0.00000 0.00141 0.00141 0.87133 D23 -1.07347 0.00000 0.00000 0.00185 0.00185 -1.07162 D24 2.97820 0.00001 0.00000 0.00174 0.00174 2.97994 D25 2.97770 0.00000 0.00000 0.00140 0.00140 2.97910 D26 1.03431 0.00000 0.00000 0.00184 0.00184 1.03615 D27 -1.19720 0.00000 0.00000 0.00173 0.00173 -1.19547 D28 -1.18947 0.00000 0.00000 0.00143 0.00143 -1.18804 D29 -3.13286 0.00000 0.00000 0.00187 0.00187 -3.13099 D30 0.91881 0.00001 0.00000 0.00176 0.00176 0.92057 D31 0.57360 0.00000 0.00000 0.00025 0.00025 0.57385 D32 -1.53312 0.00000 0.00000 0.00037 0.00037 -1.53275 D33 2.73689 0.00000 0.00000 0.00040 0.00040 2.73729 D34 -2.95664 0.00000 0.00000 -0.00005 -0.00005 -2.95669 D35 1.21983 0.00000 0.00000 0.00008 0.00008 1.21990 D36 -0.79335 0.00000 0.00000 0.00011 0.00011 -0.79324 D37 -1.15192 0.00000 0.00000 0.00012 0.00012 -1.15180 D38 3.02455 0.00000 0.00000 0.00024 0.00024 3.02479 D39 1.01138 0.00000 0.00000 0.00027 0.00027 1.01165 D40 -0.59966 0.00001 0.00000 -0.00002 -0.00002 -0.59968 D41 2.71134 0.00000 0.00000 -0.00029 -0.00029 2.71104 D42 2.94879 0.00001 0.00000 0.00026 0.00026 2.94904 D43 -0.02341 0.00000 0.00000 -0.00001 -0.00001 -0.02342 D44 1.19682 -0.00002 0.00000 -0.00040 -0.00040 1.19642 D45 -1.77537 -0.00002 0.00000 -0.00067 -0.00067 -1.77604 D46 -0.87300 0.00002 0.00000 0.00166 0.00166 -0.87134 D47 1.06973 0.00001 0.00000 0.00189 0.00189 1.07161 D48 -2.98171 0.00001 0.00000 0.00176 0.00176 -2.97995 D49 -2.98076 0.00002 0.00000 0.00166 0.00166 -2.97911 D50 -1.03804 0.00000 0.00000 0.00188 0.00188 -1.03616 D51 1.19371 0.00001 0.00000 0.00176 0.00176 1.19547 D52 1.18638 0.00001 0.00000 0.00165 0.00165 1.18803 D53 3.12911 0.00000 0.00000 0.00188 0.00188 3.13098 D54 -0.92233 0.00000 0.00000 0.00175 0.00175 -0.92058 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 2.97285 0.00001 0.00000 0.00027 0.00027 2.97312 D57 -2.97297 0.00000 0.00000 -0.00015 -0.00015 -2.97312 D58 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D59 -0.01658 0.00001 0.00000 0.00045 0.00045 -0.01613 D60 3.12224 0.00001 0.00000 0.00092 0.00092 3.12316 D61 -1.93939 0.00000 0.00000 0.00015 0.00015 -1.93924 D62 0.01041 -0.00002 0.00000 -0.00048 -0.00048 0.00992 D63 2.68136 0.00000 0.00000 0.00023 0.00023 2.68159 D64 1.20571 -0.00001 0.00000 -0.00044 -0.00044 1.20527 D65 -3.12767 -0.00002 0.00000 -0.00108 -0.00108 -3.12875 D66 -0.45672 0.00000 0.00000 -0.00037 -0.00037 -0.45709 D67 0.01638 0.00000 0.00000 -0.00025 -0.00025 0.01613 D68 -3.12280 -0.00001 0.00000 -0.00036 -0.00036 -3.12316 D69 1.93887 -0.00001 0.00000 0.00038 0.00037 1.93924 D70 -0.00987 -0.00001 0.00000 -0.00005 -0.00005 -0.00992 D71 -2.68168 -0.00001 0.00000 0.00009 0.00009 -2.68159 D72 -1.20579 0.00001 0.00000 0.00051 0.00051 -1.20527 D73 3.12866 0.00000 0.00000 0.00009 0.00009 3.12875 D74 0.45685 0.00000 0.00000 0.00023 0.00023 0.45708 D75 0.00212 -0.00001 0.00000 -0.00211 -0.00211 0.00000 D76 -1.85247 0.00002 0.00000 -0.00059 -0.00059 -1.85305 D77 1.79366 0.00000 0.00000 -0.00150 -0.00150 1.79216 D78 1.85427 -0.00001 0.00000 -0.00121 -0.00121 1.85306 D79 -0.00032 0.00002 0.00000 0.00032 0.00032 0.00000 D80 -2.63737 0.00000 0.00000 -0.00060 -0.00060 -2.63797 D81 -1.79074 -0.00001 0.00000 -0.00142 -0.00142 -1.79215 D82 2.63786 0.00002 0.00000 0.00011 0.00011 2.63797 D83 0.00081 -0.00001 0.00000 -0.00081 -0.00081 0.00000 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 20:49:26 2014.