Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8080. 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 11-Jun-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connec tivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-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 -2.40404 0.00001 0.32812 C -0.62252 -0.6997 -0.95579 C -0.62252 0.69963 -0.95587 H -2.23777 0.00005 1.41331 H -0.29528 -1.4144 -1.68651 H -0.29522 1.41434 -1.68656 H -3.44958 0. -0.00443 O -1.74924 -1.16426 -0.24381 O -1.74923 1.16424 -0.24388 C 0.99056 1.3567 0.29092 H 0.83624 2.43009 0.18882 C 0.60037 0.70404 1.45253 H 0.13855 1.24946 2.27033 C 0.60042 -0.70395 1.45256 H 0.13866 -1.24935 2.27033 C 0.99064 -1.35669 0.29102 H 0.83632 -2.43009 0.189 C 2.08107 0.77127 -0.57422 C 2.081 -0.77129 -0.57432 H 3.0546 1.13683 -0.18233 H 2.01861 1.15704 -1.60855 H 2.01819 -1.15692 -1.60868 H 3.05461 -1.13699 -0.1828 Add virtual bond connecting atoms C10 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.05D+00. The following ModRedundant input section has been read: B 2 16 B B 3 10 B GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0979 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4531 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4531 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3993 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0732 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.4115 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.1421 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.4115 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.142 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0892 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3884 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.5101 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0861 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.408 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.086 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.3884 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.5101 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.5426 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1113 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.1057 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.1057 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.1113 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.355 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7139 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7132 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.0668 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.0672 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4971 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.7508 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 109.2179 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 107.863 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 111.5714 calculate D2E/DX2 analytically ! ! A11 A(5,2,16) 87.8469 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 101.9236 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.7572 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.2164 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 107.8616 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 111.5715 calculate D2E/DX2 analytically ! ! A17 A(6,3,10) 87.8422 calculate D2E/DX2 analytically ! ! A18 A(9,3,10) 101.9203 calculate D2E/DX2 analytically ! ! A19 A(1,8,2) 107.1305 calculate D2E/DX2 analytically ! ! A20 A(1,9,3) 107.131 calculate D2E/DX2 analytically ! ! A21 A(3,10,11) 98.108 calculate D2E/DX2 analytically ! ! A22 A(3,10,12) 97.5362 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 95.2462 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 120.1238 calculate D2E/DX2 analytically ! ! A25 A(11,10,18) 115.5089 calculate D2E/DX2 analytically ! ! A26 A(12,10,18) 120.0028 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 120.8928 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 118.0409 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.1452 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 120.1459 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 118.0439 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 120.8891 calculate D2E/DX2 analytically ! ! A33 A(2,16,14) 97.5333 calculate D2E/DX2 analytically ! ! A34 A(2,16,17) 98.108 calculate D2E/DX2 analytically ! ! A35 A(2,16,19) 95.2398 calculate D2E/DX2 analytically ! ! A36 A(14,16,17) 120.1235 calculate D2E/DX2 analytically ! ! A37 A(14,16,19) 120.007 calculate D2E/DX2 analytically ! ! A38 A(17,16,19) 115.5089 calculate D2E/DX2 analytically ! ! A39 A(10,18,19) 112.8102 calculate D2E/DX2 analytically ! ! A40 A(10,18,20) 107.6418 calculate D2E/DX2 analytically ! ! A41 A(10,18,21) 111.0925 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 109.2089 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.4158 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 105.3432 calculate D2E/DX2 analytically ! ! A45 A(16,19,18) 112.8085 calculate D2E/DX2 analytically ! ! A46 A(16,19,22) 111.0909 calculate D2E/DX2 analytically ! ! A47 A(16,19,23) 107.6461 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 110.4158 calculate D2E/DX2 analytically ! ! A49 A(18,19,23) 109.2092 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 105.3421 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -108.2331 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 124.6442 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) 8.7423 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 108.235 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -124.6425 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) -8.7409 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0072 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) 146.4137 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,10) -103.579 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,6) -146.4184 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) 0.0025 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,10) 110.0098 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,6) 103.5692 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,9) -110.0099 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,10) -0.0026 calculate D2E/DX2 analytically ! ! D16 D(3,2,8,1) -5.5282 calculate D2E/DX2 analytically ! ! D17 D(5,2,8,1) -159.1803 calculate D2E/DX2 analytically ! ! D18 D(16,2,8,1) 108.4015 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,14) 57.2594 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) 179.2774 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,19) -63.986 calculate D2E/DX2 analytically ! ! D22 D(5,2,16,14) -169.269 calculate D2E/DX2 analytically ! ! D23 D(5,2,16,17) -47.251 calculate D2E/DX2 analytically ! ! D24 D(5,2,16,19) 69.4857 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,14) -57.6708 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) 64.3472 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -178.9162 calculate D2E/DX2 analytically ! ! D28 D(2,3,9,1) 5.5242 calculate D2E/DX2 analytically ! ! D29 D(6,3,9,1) 159.1864 calculate D2E/DX2 analytically ! ! D30 D(10,3,9,1) -108.4018 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,11) -179.2751 calculate D2E/DX2 analytically ! ! D32 D(2,3,10,12) -57.2561 calculate D2E/DX2 analytically ! ! D33 D(2,3,10,18) 63.9869 calculate D2E/DX2 analytically ! ! D34 D(6,3,10,11) 47.2485 calculate D2E/DX2 analytically ! ! D35 D(6,3,10,12) 169.2675 calculate D2E/DX2 analytically ! ! D36 D(6,3,10,18) -69.4895 calculate D2E/DX2 analytically ! ! D37 D(9,3,10,11) -64.3487 calculate D2E/DX2 analytically ! ! D38 D(9,3,10,12) 57.6704 calculate D2E/DX2 analytically ! ! D39 D(9,3,10,18) 178.9134 calculate D2E/DX2 analytically ! ! D40 D(3,10,12,13) -103.9287 calculate D2E/DX2 analytically ! ! D41 D(3,10,12,14) 65.1024 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,13) 0.0314 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,14) 169.0625 calculate D2E/DX2 analytically ! ! D44 D(18,10,12,13) 155.533 calculate D2E/DX2 analytically ! ! D45 D(18,10,12,14) -35.4359 calculate D2E/DX2 analytically ! ! D46 D(3,10,18,19) -68.1071 calculate D2E/DX2 analytically ! ! D47 D(3,10,18,20) 171.3427 calculate D2E/DX2 analytically ! ! D48 D(3,10,18,21) 56.4914 calculate D2E/DX2 analytically ! ! D49 D(11,10,18,19) -169.6876 calculate D2E/DX2 analytically ! ! D50 D(11,10,18,20) 69.7622 calculate D2E/DX2 analytically ! ! D51 D(11,10,18,21) -45.0891 calculate D2E/DX2 analytically ! ! D52 D(12,10,18,19) 33.7283 calculate D2E/DX2 analytically ! ! D53 D(12,10,18,20) -86.8219 calculate D2E/DX2 analytically ! ! D54 D(12,10,18,21) 158.3268 calculate D2E/DX2 analytically ! ! D55 D(10,12,14,15) -169.1157 calculate D2E/DX2 analytically ! ! D56 D(10,12,14,16) -0.0001 calculate D2E/DX2 analytically ! ! D57 D(13,12,14,15) 0.0005 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,16) 169.1161 calculate D2E/DX2 analytically ! ! D59 D(12,14,16,2) -65.1007 calculate D2E/DX2 analytically ! ! D60 D(12,14,16,17) -169.0587 calculate D2E/DX2 analytically ! ! D61 D(12,14,16,19) 35.4293 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,2) 103.9304 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,17) -0.0277 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,19) -155.5397 calculate D2E/DX2 analytically ! ! D65 D(2,16,19,18) 68.1233 calculate D2E/DX2 analytically ! ! D66 D(2,16,19,22) -56.4727 calculate D2E/DX2 analytically ! ! D67 D(2,16,19,23) -171.3242 calculate D2E/DX2 analytically ! ! D68 D(14,16,19,18) -33.7057 calculate D2E/DX2 analytically ! ! D69 D(14,16,19,22) -158.3017 calculate D2E/DX2 analytically ! ! D70 D(14,16,19,23) 86.8468 calculate D2E/DX2 analytically ! ! D71 D(17,16,19,18) 169.7005 calculate D2E/DX2 analytically ! ! D72 D(17,16,19,22) 45.1045 calculate D2E/DX2 analytically ! ! D73 D(17,16,19,23) -69.7471 calculate D2E/DX2 analytically ! ! D74 D(10,18,19,16) -0.0141 calculate D2E/DX2 analytically ! ! D75 D(10,18,19,22) 124.9502 calculate D2E/DX2 analytically ! ! D76 D(10,18,19,23) -119.6682 calculate D2E/DX2 analytically ! ! D77 D(20,18,19,16) 119.6354 calculate D2E/DX2 analytically ! ! D78 D(20,18,19,22) -115.4002 calculate D2E/DX2 analytically ! ! D79 D(20,18,19,23) -0.0186 calculate D2E/DX2 analytically ! ! D80 D(21,18,19,16) -124.9818 calculate D2E/DX2 analytically ! ! D81 D(21,18,19,22) -0.0175 calculate D2E/DX2 analytically ! ! D82 D(21,18,19,23) 115.3641 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -2.404040 0.000010 0.328120 2 6 0 -0.622520 -0.699700 -0.955790 3 6 0 -0.622520 0.699630 -0.955870 4 1 0 -2.237770 0.000050 1.413310 5 1 0 -0.295280 -1.414400 -1.686510 6 1 0 -0.295220 1.414340 -1.686560 7 1 0 -3.449580 0.000000 -0.004430 8 8 0 -1.749240 -1.164260 -0.243810 9 8 0 -1.749230 1.164240 -0.243880 10 6 0 0.990560 1.356700 0.290920 11 1 0 0.836240 2.430090 0.188820 12 6 0 0.600370 0.704040 1.452530 13 1 0 0.138550 1.249460 2.270330 14 6 0 0.600420 -0.703950 1.452560 15 1 0 0.138660 -1.249350 2.270330 16 6 0 0.990640 -1.356690 0.291020 17 1 0 0.836320 -2.430090 0.189000 18 6 0 2.081070 0.771270 -0.574220 19 6 0 2.081000 -0.771290 -0.574320 20 1 0 3.054600 1.136830 -0.182330 21 1 0 2.018610 1.157040 -1.608550 22 1 0 2.018190 -1.156920 -1.608680 23 1 0 3.054610 -1.136990 -0.182800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304741 0.000000 3 C 2.304759 1.399330 0.000000 4 H 1.097854 2.951494 2.951518 0.000000 5 H 3.241320 1.073235 2.260541 3.922094 0.000000 6 H 3.241356 2.260601 1.073240 3.922105 2.828740 7 H 1.097152 3.063810 3.063819 1.865066 3.844415 8 O 1.453063 1.411464 2.291422 2.083345 2.063481 9 O 1.453063 2.291411 1.411477 2.083336 3.293104 10 C 3.655858 2.895703 2.142021 3.677278 3.639040 11 H 4.052667 3.637815 2.536294 4.105363 4.424625 12 C 3.284271 3.044002 2.701087 2.924411 3.891471 13 H 3.434832 3.845296 3.360046 2.818227 4.789670 14 C 3.284312 2.701065 3.044036 2.924462 3.340775 15 H 3.434880 3.359964 3.845294 2.818316 3.983984 16 C 3.655935 2.142068 2.895768 3.677351 2.359565 17 H 4.052737 2.536337 3.637869 4.105429 2.414474 18 C 4.639534 3.101411 2.731334 4.816372 3.414877 19 C 4.639492 2.731239 3.101323 4.816369 2.701345 20 H 5.599078 4.182379 3.782951 5.643360 4.471356 21 H 4.964800 3.293804 2.758765 5.346684 3.460125 22 H 4.964454 2.758381 3.293370 5.346419 2.329055 23 H 5.599167 3.782859 4.182355 5.643555 3.682372 6 7 8 9 10 6 H 0.000000 7 H 3.844464 0.000000 8 O 3.293156 2.074599 0.000000 9 O 2.063497 2.074604 2.328500 0.000000 10 C 2.359445 4.652173 3.761340 2.798125 0.000000 11 H 2.414332 4.930612 4.448733 2.911058 1.089222 12 C 3.340732 4.361250 3.448011 2.934316 1.388363 13 H 3.984008 4.428359 3.963672 3.145191 2.157657 14 C 3.891452 4.361292 2.934358 3.448028 2.397477 15 H 4.789622 4.428417 3.145204 3.963685 3.381611 16 C 3.639075 4.652252 2.798216 3.761395 2.713390 17 H 4.424675 4.930689 2.911146 4.448782 3.791300 18 C 2.701406 5.613164 4.304268 3.864550 1.510102 19 C 3.414744 5.613108 3.864505 4.304199 2.542841 20 H 3.682528 6.605179 5.326882 4.804302 2.128983 21 H 2.329399 5.814898 4.631160 4.007368 2.169041 22 H 3.459669 5.814516 4.007050 4.630758 3.314029 23 H 4.471235 6.605229 4.804315 5.326938 3.271575 11 12 13 14 15 11 H 0.000000 12 C 2.152172 0.000000 13 H 2.492658 1.086074 0.000000 14 C 3.387456 1.407990 2.167460 0.000000 15 H 4.284575 2.167419 2.498810 1.086016 0.000000 16 C 3.791304 2.397504 3.381678 1.388350 2.157559 17 H 4.860180 3.387470 4.284613 2.152160 2.492551 18 C 2.209868 2.510918 3.477573 2.911432 3.993410 19 C 3.518614 2.911526 3.993567 2.510955 3.477536 20 H 2.594493 2.980490 3.812030 3.476253 4.495787 21 H 2.499839 3.403942 4.311482 3.852913 4.936662 22 H 4.182661 3.852842 4.936642 3.403887 4.311368 23 H 4.217028 3.476635 4.496265 2.980767 3.812248 16 17 18 19 20 16 C 0.000000 17 H 1.089225 0.000000 18 C 2.542812 3.518610 0.000000 19 C 1.510096 2.209865 1.542560 0.000000 20 H 3.271335 4.216820 1.111293 2.177722 0.000000 21 H 3.314201 4.182881 1.105694 2.189059 1.762892 22 H 2.169015 2.499886 2.189059 1.105693 2.893080 23 H 2.129025 2.594447 2.177716 1.111279 2.273820 21 22 23 21 H 0.000000 22 H 2.313960 0.000000 23 H 2.892859 1.762866 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404041 -0.000010 0.328119 2 6 0 0.622521 0.699700 -0.955791 3 6 0 0.622521 -0.699630 -0.955871 4 1 0 2.237771 -0.000050 1.413309 5 1 0 0.295280 1.414400 -1.686511 6 1 0 0.295221 -1.414340 -1.686561 7 1 0 3.449581 0.000001 -0.004431 8 8 0 1.749240 1.164260 -0.243811 9 8 0 1.749231 -1.164240 -0.243881 10 6 0 -0.990559 -1.356700 0.290919 11 1 0 -0.836239 -2.430090 0.188819 12 6 0 -0.600369 -0.704040 1.452529 13 1 0 -0.138549 -1.249460 2.270329 14 6 0 -0.600419 0.703950 1.452559 15 1 0 -0.138660 1.249350 2.270329 16 6 0 -0.990640 1.356690 0.291019 17 1 0 -0.836320 2.430090 0.188999 18 6 0 -2.081069 -0.771270 -0.574221 19 6 0 -2.080999 0.771290 -0.574321 20 1 0 -3.054599 -1.136830 -0.182331 21 1 0 -2.018609 -1.157040 -1.608551 22 1 0 -2.018190 1.156920 -1.608681 23 1 0 -3.054610 1.136990 -0.182801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533311 1.0814088 0.9942707 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.5990567919 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485117491 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-01 2.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.38D-02 4.53D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-04 3.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-06 1.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.85D-09 9.50D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.60D-12 3.48D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.26D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 387 with 72 vectors. 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) (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) (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) (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) (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) (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 -- -19.16390 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16898 Alpha occ. eigenvalues -- -10.16847 -1.08230 -0.99338 -0.83718 -0.75777 Alpha occ. eigenvalues -- -0.73812 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39914 Alpha occ. eigenvalues -- -0.39270 -0.38372 -0.36042 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27335 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01910 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30901 0.31326 0.32776 0.36082 0.43472 Alpha virt. eigenvalues -- 0.46752 0.47746 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64146 0.65226 0.65946 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72661 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81626 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84876 0.86325 0.86489 0.88049 Alpha virt. eigenvalues -- 0.88422 0.89238 0.89325 0.90780 0.93822 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06447 1.08625 1.12204 1.14493 1.14721 Alpha virt. eigenvalues -- 1.19657 1.22466 1.23175 1.24549 1.29742 Alpha virt. eigenvalues -- 1.34487 1.37464 1.43125 1.44012 1.46359 Alpha virt. eigenvalues -- 1.47629 1.48043 1.54389 1.58073 1.63308 Alpha virt. eigenvalues -- 1.65282 1.65741 1.71053 1.72672 1.75629 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85417 1.86716 1.89052 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97109 1.98519 1.99430 Alpha virt. eigenvalues -- 2.01697 2.02783 2.02905 2.07052 2.09493 Alpha virt. eigenvalues -- 2.12021 2.15213 2.17237 2.19874 2.24157 Alpha virt. eigenvalues -- 2.24886 2.28816 2.29745 2.31930 2.32808 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41053 2.44796 2.45852 Alpha virt. eigenvalues -- 2.46219 2.51504 2.54841 2.59468 2.63289 Alpha virt. eigenvalues -- 2.65851 2.68552 2.69545 2.70088 2.73518 Alpha virt. eigenvalues -- 2.75550 2.83976 2.85335 2.86958 2.93929 Alpha virt. eigenvalues -- 3.12534 3.13294 4.01600 4.11846 4.15136 Alpha virt. eigenvalues -- 4.24720 4.28717 4.38997 4.42129 4.46473 Alpha virt. eigenvalues -- 4.52189 4.64569 4.89265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669244 -0.053339 -0.053335 0.361532 0.005552 0.005552 2 C -0.053339 4.932010 0.471496 0.003749 0.367979 -0.040673 3 C -0.053335 0.471496 4.931991 0.003750 -0.040675 0.367987 4 H 0.361532 0.003749 0.003750 0.626087 -0.000345 -0.000345 5 H 0.005552 0.367979 -0.040675 -0.000345 0.562674 -0.001619 6 H 0.005552 -0.040673 0.367987 -0.000345 -0.001619 0.562662 7 H 0.355658 0.004158 0.004157 -0.059683 0.000066 0.000066 8 O 0.250639 0.226599 -0.036303 -0.044655 -0.034811 0.002058 9 O 0.250642 -0.036306 0.226597 -0.044658 0.002058 -0.034809 10 C 0.000365 -0.012643 0.159092 0.001403 0.002269 -0.034841 11 H -0.000118 0.001638 -0.014492 -0.000006 -0.000062 -0.000545 12 C -0.000107 -0.036075 -0.021702 -0.000763 0.001386 0.000169 13 H -0.000235 0.000523 0.000657 0.001127 0.000013 -0.000176 14 C -0.000107 -0.021698 -0.036074 -0.000763 0.000170 0.001386 15 H -0.000235 0.000657 0.000524 0.001127 -0.000176 0.000013 16 C 0.000365 0.159088 -0.012646 0.001402 -0.034836 0.002269 17 H -0.000118 -0.014489 0.001638 -0.000006 -0.000544 -0.000062 18 C -0.000034 -0.012984 -0.025146 -0.000039 0.000142 -0.002548 19 C -0.000034 -0.025142 -0.012981 -0.000039 -0.002552 0.000142 20 H 0.000001 0.000493 0.002910 0.000002 0.000025 -0.000344 21 H -0.000011 0.000641 -0.006424 -0.000003 -0.000586 0.008627 22 H -0.000011 -0.006432 0.000641 -0.000003 0.008633 -0.000587 23 H 0.000001 0.002910 0.000493 0.000002 -0.000344 0.000025 7 8 9 10 11 12 1 C 0.355658 0.250639 0.250642 0.000365 -0.000118 -0.000107 2 C 0.004158 0.226599 -0.036306 -0.012643 0.001638 -0.036075 3 C 0.004157 -0.036303 0.226597 0.159092 -0.014492 -0.021702 4 H -0.059683 -0.044655 -0.044658 0.001403 -0.000006 -0.000763 5 H 0.000066 -0.034811 0.002058 0.002269 -0.000062 0.001386 6 H 0.000066 0.002058 -0.034809 -0.034841 -0.000545 0.000169 7 H 0.620105 -0.037546 -0.037545 -0.000134 0.000001 0.000462 8 O -0.037546 8.234602 -0.040875 -0.000167 -0.000020 0.002955 9 O -0.037545 -0.040875 8.234609 -0.032973 0.001669 0.003096 10 C -0.000134 -0.000167 -0.032973 5.034214 0.361980 0.527990 11 H 0.000001 -0.000020 0.001669 0.361980 0.607345 -0.036893 12 C 0.000462 0.002955 0.003096 0.527990 -0.036893 4.882661 13 H -0.000005 -0.000045 0.000094 -0.050510 -0.007363 0.368943 14 C 0.000462 0.003094 0.002954 -0.040482 0.006847 0.551346 15 H -0.000005 0.000094 -0.000046 0.005936 -0.000140 -0.050668 16 C -0.000134 -0.032968 -0.000166 -0.023542 0.000279 -0.040479 17 H 0.000001 0.001669 -0.000020 0.000278 -0.000004 0.006847 18 C 0.000005 0.000257 0.000866 0.365895 -0.051167 -0.024939 19 C 0.000005 0.000865 0.000257 -0.038505 0.005493 -0.029304 20 H 0.000000 -0.000001 -0.000042 -0.033029 -0.000897 -0.006292 21 H 0.000000 -0.000005 0.000186 -0.039160 -0.001367 0.004050 22 H 0.000000 0.000187 -0.000005 0.002018 -0.000179 0.000771 23 H 0.000000 -0.000042 -0.000001 0.002075 -0.000119 0.002364 13 14 15 16 17 18 1 C -0.000235 -0.000107 -0.000235 0.000365 -0.000118 -0.000034 2 C 0.000523 -0.021698 0.000657 0.159088 -0.014489 -0.012984 3 C 0.000657 -0.036074 0.000524 -0.012646 0.001638 -0.025146 4 H 0.001127 -0.000763 0.001127 0.001402 -0.000006 -0.000039 5 H 0.000013 0.000170 -0.000176 -0.034836 -0.000544 0.000142 6 H -0.000176 0.001386 0.000013 0.002269 -0.000062 -0.002548 7 H -0.000005 0.000462 -0.000005 -0.000134 0.000001 0.000005 8 O -0.000045 0.003094 0.000094 -0.032968 0.001669 0.000257 9 O 0.000094 0.002954 -0.000046 -0.000166 -0.000020 0.000866 10 C -0.050510 -0.040482 0.005936 -0.023542 0.000278 0.365895 11 H -0.007363 0.006847 -0.000140 0.000279 -0.000004 -0.051167 12 C 0.368943 0.551346 -0.050668 -0.040479 0.006847 -0.024939 13 H 0.612702 -0.050662 -0.007233 0.005935 -0.000140 0.005175 14 C -0.050662 4.882603 0.368948 0.528015 -0.036893 -0.029299 15 H -0.007233 0.368948 0.612705 -0.050515 -0.007364 -0.000131 16 C 0.005935 0.528015 -0.050515 5.034157 0.361983 -0.038511 17 H -0.000140 -0.036893 -0.007364 0.361983 0.607344 0.005494 18 C 0.005175 -0.029299 -0.000131 -0.038511 0.005494 5.086071 19 C -0.000131 -0.024939 0.005177 0.365911 -0.051170 0.334344 20 H -0.000024 0.002367 0.000005 0.002071 -0.000119 0.363288 21 H -0.000175 0.000771 0.000015 0.002021 -0.000179 0.359017 22 H 0.000015 0.004049 -0.000175 -0.039169 -0.001364 -0.030678 23 H 0.000005 -0.006288 -0.000024 -0.033023 -0.000899 -0.035437 19 20 21 22 23 1 C -0.000034 0.000001 -0.000011 -0.000011 0.000001 2 C -0.025142 0.000493 0.000641 -0.006432 0.002910 3 C -0.012981 0.002910 -0.006424 0.000641 0.000493 4 H -0.000039 0.000002 -0.000003 -0.000003 0.000002 5 H -0.002552 0.000025 -0.000586 0.008633 -0.000344 6 H 0.000142 -0.000344 0.008627 -0.000587 0.000025 7 H 0.000005 0.000000 0.000000 0.000000 0.000000 8 O 0.000865 -0.000001 -0.000005 0.000187 -0.000042 9 O 0.000257 -0.000042 0.000186 -0.000005 -0.000001 10 C -0.038505 -0.033029 -0.039160 0.002018 0.002075 11 H 0.005493 -0.000897 -0.001367 -0.000179 -0.000119 12 C -0.029304 -0.006292 0.004050 0.000771 0.002364 13 H -0.000131 -0.000024 -0.000175 0.000015 0.000005 14 C -0.024939 0.002367 0.000771 0.004049 -0.006288 15 H 0.005177 0.000005 0.000015 -0.000175 -0.000024 16 C 0.365911 0.002071 0.002021 -0.039169 -0.033023 17 H -0.051170 -0.000119 -0.000179 -0.001364 -0.000899 18 C 0.334344 0.363288 0.359017 -0.030678 -0.035437 19 C 5.086061 -0.035439 -0.030679 0.359014 0.363289 20 H -0.035439 0.608930 -0.042677 0.004906 -0.011027 21 H -0.030679 -0.042677 0.627266 -0.012257 0.004904 22 H 0.359014 0.004906 -0.012257 0.627287 -0.042683 23 H 0.363289 -0.011027 0.004904 -0.042683 0.608929 Mulliken charges: 1 1 C 0.208133 2 C 0.087837 3 C 0.087846 4 H 0.151125 5 H 0.165582 6 H 0.165592 7 H 0.149907 8 O -0.495581 9 O -0.495583 10 C -0.157528 11 H 0.128118 12 C -0.105817 13 H 0.121509 14 C -0.105806 15 H 0.121511 16 C -0.157507 17 H 0.128117 18 C -0.269641 19 C -0.269643 20 H 0.144892 21 H 0.126026 22 H 0.126022 23 H 0.144889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.509164 2 C 0.253420 3 C 0.253438 8 O -0.495581 9 O -0.495583 10 C -0.029409 12 C 0.015692 14 C 0.015704 16 C -0.029389 18 C 0.001276 19 C 0.001268 APT charges: 1 1 C -0.524147 2 C -0.353784 3 C -0.353723 4 H 0.304476 5 H 0.483227 6 H 0.483230 7 H 0.634352 8 O -0.332991 9 O -0.333027 10 C -0.482202 11 H 0.466530 12 C -0.497398 13 H 0.489246 14 C -0.497407 15 H 0.489232 16 C -0.482191 17 H 0.466530 18 C -0.945902 19 C -0.945835 20 H 0.558138 21 H 0.407771 22 H 0.407681 23 H 0.558193 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.414681 2 C 0.129442 3 C 0.129507 8 O -0.332991 9 O -0.333027 10 C -0.015672 12 C -0.008152 14 C -0.008174 16 C -0.015661 18 C 0.020006 19 C 0.020040 Electronic spatial extent (au): = 1410.9216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4379 Y= 0.0000 Z= -0.6647 Tot= 0.7960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6250 YY= -66.2822 ZZ= -62.7799 XY= -0.0001 XZ= 3.8731 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7199 ZZ= 1.7825 XY= -0.0001 XZ= 3.8731 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3739 YYY= 0.0004 ZZZ= -3.1488 XYY= -4.3878 XXY= 0.0004 XXZ= 2.3012 XZZ= 9.8013 YZZ= -0.0003 YYZ= -2.9595 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7207 YYYY= -455.1796 ZZZZ= -374.2112 XXXY= -0.0016 XXXZ= 9.5880 YYYX= -0.0009 YYYZ= 0.0027 ZZZX= 10.5888 ZZZY= 0.0025 XXYY= -266.3838 XXZZ= -239.5947 YYZZ= -133.3024 XXYZ= -0.0005 YYXZ= 2.6219 ZZXY= 0.0007 N-N= 6.585990567919D+02 E-N=-2.482267051801D+03 KE= 4.957889046284D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.804 0.000 173.593 -16.427 -0.002 165.691 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 0.022886640 0.000001574 -0.021291576 2 6 -0.004303942 -0.014649230 0.020473669 3 6 -0.004303473 0.014653908 0.020495218 4 1 -0.008496436 -0.000000895 -0.002824453 5 1 -0.000358474 0.003912130 -0.011767775 6 1 -0.000363768 -0.003920869 -0.011771090 7 1 -0.000566423 0.000000453 0.007629498 8 8 -0.003985355 0.018077937 -0.000472696 9 8 -0.003987565 -0.018075596 -0.000477035 10 6 -0.011009872 -0.001658987 -0.018236337 11 1 0.001645438 0.000155085 0.003609712 12 6 0.004955783 -0.015259659 0.013708694 13 1 -0.001460266 0.000370562 -0.000174869 14 6 0.004968878 0.015277902 0.013692889 15 1 -0.001476806 -0.000388055 -0.000142011 16 6 -0.011013431 0.001654399 -0.018251333 17 1 0.001646410 -0.000153392 0.003610079 18 6 0.014046442 0.008923467 -0.000103874 19 6 0.014038781 -0.008917841 -0.000111084 20 1 -0.005673033 -0.002517237 -0.003756344 21 1 -0.000761762 0.000223838 0.004955443 22 1 -0.000759402 -0.000225171 0.004953660 23 1 -0.005668362 0.002515679 -0.003748386 ------------------------------------------------------------------- Cartesian Forces: Max 0.022886640 RMS 0.009297847 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480195 RMS 0.003591309 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 --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03486 Eigenvalues --- 0.03607 0.04080 0.04375 0.04644 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11817 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25504 0.25895 0.26150 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31909 Eigenvalues --- 0.32174 0.32741 0.33970 0.35271 0.35273 Eigenvalues --- 0.35967 0.36057 0.37416 0.38793 0.39130 Eigenvalues --- 0.41542 0.41727 0.43882 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 -0.55188 -0.55187 0.18633 -0.18631 -0.14234 D17 R5 D61 D45 D64 1 0.14234 0.13193 0.12184 -0.12184 0.12041 RFO step: Lambda0=4.218552039D-03 Lambda=-1.19699997D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03929437 RMS(Int)= 0.00049650 Iteration 2 RMS(Cart)= 0.00048854 RMS(Int)= 0.00016089 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07464 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R2 2.07332 -0.00177 0.00000 0.00232 0.00232 2.07563 R3 2.74589 -0.01548 0.00000 -0.04368 -0.04348 2.70241 R4 2.74589 -0.01548 0.00000 -0.04369 -0.04348 2.70241 R5 2.64435 0.00248 0.00000 -0.02289 -0.02273 2.62162 R6 2.02812 0.00530 0.00000 0.00887 0.00887 2.03699 R7 2.66728 -0.00894 0.00000 -0.03078 -0.03087 2.63641 R8 4.04792 0.00083 0.00000 0.18359 0.18372 4.23164 R9 2.02813 0.00529 0.00000 0.00886 0.00886 2.03699 R10 2.66731 -0.00894 0.00000 -0.03080 -0.03088 2.63642 R11 4.04783 0.00084 0.00000 0.18360 0.18372 4.23155 R12 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R13 2.62363 0.01189 0.00000 -0.00454 -0.00468 2.61895 R14 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R15 2.05238 0.00068 0.00000 0.00184 0.00184 2.05422 R16 2.66072 -0.01159 0.00000 0.00274 0.00245 2.66317 R17 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R18 2.62360 0.01190 0.00000 -0.00452 -0.00466 2.61894 R19 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R20 2.85367 0.00361 0.00000 0.00564 0.00560 2.85927 R21 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R22 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08258 R23 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R24 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R25 2.10001 -0.00711 0.00000 -0.01744 -0.01744 2.08258 A1 2.03078 -0.00764 0.00000 -0.07378 -0.07370 1.95708 A2 1.89742 0.00171 0.00000 0.01534 0.01503 1.91245 A3 1.89740 0.00171 0.00000 0.01535 0.01504 1.91245 A4 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A5 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A6 1.85872 0.00364 0.00000 0.01216 0.01207 1.87079 A7 2.29948 -0.00319 0.00000 -0.03810 -0.03818 2.26130 A8 1.90621 -0.00306 0.00000 -0.00137 -0.00145 1.90476 A9 1.88256 -0.00062 0.00000 -0.00887 -0.00865 1.87391 A10 1.94729 0.00302 0.00000 0.03837 0.03850 1.98579 A11 1.53322 0.00226 0.00000 0.00129 0.00045 1.53367 A12 1.77890 0.00558 0.00000 0.01672 0.01663 1.79553 A13 2.29960 -0.00319 0.00000 -0.03817 -0.03825 2.26135 A14 1.90619 -0.00306 0.00000 -0.00135 -0.00143 1.90475 A15 1.88254 -0.00062 0.00000 -0.00885 -0.00863 1.87391 A16 1.94729 0.00302 0.00000 0.03837 0.03850 1.98579 A17 1.53314 0.00226 0.00000 0.00133 0.00050 1.53363 A18 1.77885 0.00558 0.00000 0.01673 0.01664 1.79549 A19 1.86978 0.00119 0.00000 -0.00281 -0.00282 1.86697 A20 1.86979 0.00119 0.00000 -0.00282 -0.00282 1.86697 A21 1.71231 0.00001 0.00000 0.00306 0.00325 1.71556 A22 1.70233 0.00252 0.00000 0.00318 0.00319 1.70552 A23 1.66236 0.00102 0.00000 -0.01266 -0.01282 1.64954 A24 2.09656 -0.00076 0.00000 -0.00753 -0.00768 2.08888 A25 2.01601 -0.00078 0.00000 0.00429 0.00428 2.02029 A26 2.09444 0.00006 0.00000 0.00587 0.00601 2.10046 A27 2.10998 -0.00012 0.00000 -0.00755 -0.00763 2.10235 A28 2.06020 -0.00029 0.00000 0.00498 0.00482 2.06503 A29 2.09693 0.00015 0.00000 -0.00214 -0.00225 2.09468 A30 2.09694 0.00015 0.00000 -0.00215 -0.00226 2.09468 A31 2.06025 -0.00030 0.00000 0.00496 0.00480 2.06506 A32 2.10991 -0.00011 0.00000 -0.00752 -0.00760 2.10231 A33 1.70228 0.00252 0.00000 0.00320 0.00321 1.70548 A34 1.71231 0.00001 0.00000 0.00308 0.00326 1.71557 A35 1.66225 0.00102 0.00000 -0.01265 -0.01281 1.64943 A36 2.09655 -0.00076 0.00000 -0.00754 -0.00768 2.08887 A37 2.09452 0.00006 0.00000 0.00586 0.00600 2.10052 A38 2.01601 -0.00078 0.00000 0.00429 0.00428 2.02029 A39 1.96891 -0.00151 0.00000 -0.00032 -0.00052 1.96839 A40 1.87870 0.00169 0.00000 0.00320 0.00326 1.88196 A41 1.93893 -0.00148 0.00000 -0.00833 -0.00825 1.93068 A42 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A43 1.92712 0.00171 0.00000 0.00918 0.00917 1.93629 A44 1.83859 -0.00054 0.00000 -0.00059 -0.00062 1.83796 A45 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A46 1.93890 -0.00148 0.00000 -0.00832 -0.00825 1.93065 A47 1.87878 0.00169 0.00000 0.00318 0.00324 1.88202 A48 1.92712 0.00171 0.00000 0.00919 0.00918 1.93629 A49 1.90606 0.00023 0.00000 -0.00331 -0.00317 1.90289 A50 1.83857 -0.00054 0.00000 -0.00059 -0.00062 1.83795 D1 -1.88902 -0.00396 0.00000 -0.05224 -0.05246 -1.94148 D2 2.17545 0.00393 0.00000 0.01702 0.01729 2.19274 D3 0.15258 0.00084 0.00000 -0.02008 -0.02009 0.13249 D4 1.88906 0.00396 0.00000 0.05221 0.05244 1.94149 D5 -2.17542 -0.00393 0.00000 -0.01704 -0.01731 -2.19273 D6 -0.15256 -0.00084 0.00000 0.02006 0.02007 -0.13249 D7 -0.00013 0.00000 0.00000 0.00006 0.00006 -0.00007 D8 2.55540 -0.00564 0.00000 0.01339 0.01311 2.56851 D9 -1.80779 -0.00091 0.00000 0.02781 0.02748 -1.78031 D10 -2.55548 0.00564 0.00000 -0.01336 -0.01308 -2.56857 D11 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D12 1.92003 0.00472 0.00000 0.01439 0.01434 1.93438 D13 1.80762 0.00091 0.00000 -0.02776 -0.02742 1.78020 D14 -1.92003 -0.00472 0.00000 -0.01443 -0.01437 -1.93441 D15 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D16 -0.09649 -0.00019 0.00000 0.01349 0.01339 -0.08309 D17 -2.77822 0.00602 0.00000 0.02784 0.02793 -2.75029 D18 1.89196 0.00059 0.00000 0.01091 0.01099 1.90295 D19 0.99936 -0.00063 0.00000 -0.00379 -0.00368 0.99568 D20 3.12898 -0.00079 0.00000 -0.01007 -0.01006 3.11892 D21 -1.11677 -0.00138 0.00000 -0.00774 -0.00774 -1.12451 D22 -2.95430 -0.00331 0.00000 -0.04669 -0.04664 -3.00094 D23 -0.82469 -0.00347 0.00000 -0.05297 -0.05302 -0.87770 D24 1.21275 -0.00406 0.00000 -0.05064 -0.05070 1.16205 D25 -1.00655 0.00050 0.00000 -0.00644 -0.00621 -1.01275 D26 1.12307 0.00034 0.00000 -0.01272 -0.01258 1.11049 D27 -3.12268 -0.00025 0.00000 -0.01039 -0.01027 -3.13295 D28 0.09642 0.00019 0.00000 -0.01344 -0.01334 0.08307 D29 2.77833 -0.00602 0.00000 -0.02788 -0.02797 2.75036 D30 -1.89197 -0.00059 0.00000 -0.01089 -0.01097 -1.90294 D31 -3.12894 0.00079 0.00000 0.01007 0.01006 -3.11888 D32 -0.99931 0.00063 0.00000 0.00379 0.00368 -0.99562 D33 1.11678 0.00138 0.00000 0.00775 0.00775 1.12454 D34 0.82464 0.00347 0.00000 0.05302 0.05307 0.87771 D35 2.95428 0.00332 0.00000 0.04674 0.04669 3.00097 D36 -1.21282 0.00406 0.00000 0.05069 0.05076 -1.16206 D37 -1.12310 -0.00034 0.00000 0.01277 0.01262 -1.11047 D38 1.00654 -0.00050 0.00000 0.00648 0.00625 1.01278 D39 3.12263 0.00025 0.00000 0.01044 0.01031 3.13294 D40 -1.81390 0.00074 0.00000 0.03450 0.03434 -1.77956 D41 1.13625 -0.00078 0.00000 0.00661 0.00640 1.14265 D42 0.00055 0.00213 0.00000 0.03804 0.03803 0.03858 D43 2.95070 0.00061 0.00000 0.01014 0.01010 2.96079 D44 2.71456 -0.00202 0.00000 0.04606 0.04608 2.76064 D45 -0.61847 -0.00355 0.00000 0.01817 0.01814 -0.60033 D46 -1.18869 -0.00059 0.00000 -0.01618 -0.01598 -1.20468 D47 2.99049 -0.00109 0.00000 -0.01402 -0.01390 2.97659 D48 0.98596 -0.00062 0.00000 -0.01074 -0.01065 0.97531 D49 -2.96161 -0.00097 0.00000 -0.01405 -0.01393 -2.97554 D50 1.21758 -0.00147 0.00000 -0.01188 -0.01185 1.20573 D51 -0.78695 -0.00100 0.00000 -0.00860 -0.00860 -0.79555 D52 0.58867 0.00301 0.00000 -0.01890 -0.01882 0.56985 D53 -1.51533 0.00251 0.00000 -0.01673 -0.01674 -1.53207 D54 2.76332 0.00298 0.00000 -0.01345 -0.01349 2.74983 D55 -2.95163 0.00154 0.00000 0.02829 0.02841 -2.92321 D56 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D58 2.95163 -0.00154 0.00000 -0.02832 -0.02845 2.92319 D59 -1.13622 0.00078 0.00000 -0.00659 -0.00639 -1.14261 D60 -2.95063 -0.00061 0.00000 -0.01016 -0.01011 -2.96074 D61 0.61836 0.00355 0.00000 -0.01814 -0.01811 0.60025 D62 1.81393 -0.00074 0.00000 -0.03449 -0.03433 1.77959 D63 -0.00048 -0.00213 0.00000 -0.03805 -0.03805 -0.03854 D64 -2.71468 0.00202 0.00000 -0.04604 -0.04606 -2.76074 D65 1.18898 0.00059 0.00000 0.01618 0.01597 1.20495 D66 -0.98563 0.00062 0.00000 0.01072 0.01063 -0.97500 D67 -2.99017 0.00109 0.00000 0.01400 0.01389 -2.97628 D68 -0.58827 -0.00301 0.00000 0.01887 0.01879 -0.56948 D69 -2.76289 -0.00298 0.00000 0.01341 0.01345 -2.74943 D70 1.51576 -0.00251 0.00000 0.01670 0.01671 1.53247 D71 2.96183 0.00097 0.00000 0.01406 0.01394 2.97577 D72 0.78722 0.00100 0.00000 0.00860 0.00860 0.79582 D73 -1.21732 0.00147 0.00000 0.01189 0.01185 -1.20546 D74 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00023 D75 2.18079 -0.00176 0.00000 -0.00408 -0.00416 2.17664 D76 -2.08860 -0.00132 0.00000 -0.00154 -0.00158 -2.09018 D77 2.08803 0.00132 0.00000 0.00158 0.00162 2.08965 D78 -2.01411 -0.00044 0.00000 -0.00252 -0.00255 -2.01666 D79 -0.00033 0.00000 0.00000 0.00003 0.00003 -0.00030 D80 -2.18134 0.00176 0.00000 0.00412 0.00419 -2.17715 D81 -0.00030 0.00000 0.00000 0.00002 0.00002 -0.00028 D82 2.01348 0.00044 0.00000 0.00257 0.00260 2.01608 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190847 0.001800 NO RMS Displacement 0.039250 0.001200 NO Predicted change in Energy=-4.004097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441788 0.000024 0.278543 2 6 0 -0.672450 -0.693688 -0.964125 3 6 0 -0.672443 0.693613 -0.964190 4 1 0 -2.338762 0.000069 1.370520 5 1 0 -0.320057 -1.380285 -1.716675 6 1 0 -0.320004 1.380176 -1.716750 7 1 0 -3.493605 0.000016 -0.037868 8 8 0 -1.789335 -1.150958 -0.264227 9 8 0 -1.789322 1.150953 -0.264318 10 6 0 1.032217 1.362066 0.324803 11 1 0 0.880579 2.437004 0.240761 12 6 0 0.656743 0.704678 1.485642 13 1 0 0.179878 1.248467 2.297163 14 6 0 0.656798 -0.704610 1.485674 15 1 0 0.179988 -1.248392 2.297210 16 6 0 1.032294 -1.362057 0.324881 17 1 0 0.880677 -2.437005 0.240912 18 6 0 2.098494 0.776217 -0.574747 19 6 0 2.098422 -0.776220 -0.574848 20 1 0 3.076849 1.135437 -0.216546 21 1 0 2.001411 1.169555 -1.597756 22 1 0 2.001013 -1.169417 -1.597882 23 1 0 3.076844 -1.135583 -0.216986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.270687 0.000000 3 C 2.270690 1.387301 0.000000 4 H 1.096827 2.951010 2.951015 0.000000 5 H 3.223025 1.077927 2.234158 3.938441 0.000000 6 H 3.223039 2.234184 1.077928 3.938441 2.760462 7 H 1.098378 3.049277 3.049279 1.821323 3.846431 8 O 1.430054 1.395129 2.267121 2.073434 2.078695 9 O 1.430052 2.267120 1.395134 2.073431 3.267300 10 C 3.731757 2.965358 2.239241 3.783128 3.676515 11 H 4.120488 3.696604 2.627394 4.192751 4.454748 12 C 3.399195 3.118259 2.787210 3.079412 3.944114 13 H 3.536463 3.890299 3.416246 2.959850 4.824019 14 C 3.399252 2.787210 3.118292 3.079482 3.415526 15 H 3.536562 3.416234 3.890341 2.959985 4.047062 16 C 3.731844 2.239287 2.965403 3.783221 2.448904 17 H 4.120595 2.627446 3.696650 4.192866 2.527957 18 C 4.684522 3.160754 2.799390 4.906700 3.435679 19 C 4.684479 2.799300 3.160647 4.906697 2.741842 20 H 5.655937 4.238138 3.848555 5.756446 4.485333 21 H 4.962894 3.320045 2.788803 5.386600 3.450368 22 H 4.962565 2.788436 3.319611 5.386349 2.333654 23 H 5.656010 3.848466 4.238092 5.756619 3.721274 6 7 8 9 10 6 H 0.000000 7 H 3.846457 0.000000 8 O 3.267323 2.068940 0.000000 9 O 2.078701 2.068941 2.301911 0.000000 10 C 2.448831 4.740229 3.824055 2.890106 0.000000 11 H 2.527872 5.014980 4.500769 3.006227 1.088829 12 C 3.415501 4.476943 3.533938 3.040519 1.385888 13 H 4.047064 4.528297 4.024395 3.232405 2.151648 14 C 3.944109 4.476999 3.040550 3.533991 2.399939 15 H 4.824028 4.528399 3.232443 4.024483 3.381002 16 C 3.676522 4.740315 2.890190 3.824120 2.724123 17 H 4.454767 5.015090 3.006334 4.500844 3.803017 18 C 2.741911 5.671181 4.350361 3.918151 1.513062 19 C 3.435516 5.671124 3.918107 4.350285 2.553122 20 H 3.721441 6.670230 5.376766 4.866430 2.127190 21 H 2.333986 5.830632 4.640349 4.018465 2.161627 22 H 3.449881 5.830270 4.018173 4.639952 3.323205 23 H 4.485188 6.670267 4.866432 5.376807 3.272962 11 12 13 14 15 11 H 0.000000 12 C 2.144944 0.000000 13 H 2.476366 1.087048 0.000000 14 C 3.386683 1.409287 2.168057 0.000000 15 H 4.278078 2.168045 2.496858 1.087032 0.000000 16 C 3.803020 2.399958 3.381027 1.385885 2.151611 17 H 4.874009 3.386690 4.278082 2.144935 2.476314 18 C 2.215081 2.515743 3.485968 2.918333 4.003479 19 C 3.531737 2.918409 4.003575 2.515782 3.485980 20 H 2.593609 2.989967 3.837179 3.484246 4.515906 21 H 2.498567 3.395819 4.300535 3.850717 4.933033 22 H 4.200268 3.850638 4.932958 3.395774 4.300479 23 H 4.218588 3.484592 4.516309 2.990219 3.837406 16 17 18 19 20 16 C 0.000000 17 H 1.088830 0.000000 18 C 2.553102 3.531738 0.000000 19 C 1.513059 2.215079 1.552436 0.000000 20 H 3.272740 4.218386 1.102055 2.177184 0.000000 21 H 3.323369 4.200479 1.100313 2.200407 1.750849 22 H 2.161607 2.498620 2.200409 1.100314 2.894454 23 H 2.127227 2.593553 2.177186 1.102051 2.271020 21 22 23 21 H 0.000000 22 H 2.338972 0.000000 23 H 2.894260 1.750837 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431643 -0.000019 0.347948 2 6 0 0.698725 0.693696 -0.945023 3 6 0 0.698723 -0.693605 -0.945095 4 1 0 2.297295 -0.000070 1.436515 5 1 0 0.368090 1.380296 -1.707380 6 1 0 0.368045 -1.380166 -1.707470 7 1 0 3.492113 -0.000007 0.061878 8 8 0 1.795045 1.150964 -0.213332 9 8 0 1.795040 -1.150947 -0.213435 10 6 0 -1.042255 -1.362068 0.294403 11 1 0 -0.888264 -2.437005 0.214745 12 6 0 -0.700279 -0.704685 1.465550 13 1 0 -0.246918 -1.248477 2.290430 14 6 0 -0.700338 0.704603 1.465588 15 1 0 -0.247034 1.248381 2.290487 16 6 0 -1.042340 1.362055 0.294491 17 1 0 -0.888376 2.437004 0.214918 18 6 0 -2.082257 -0.776216 -0.635399 19 6 0 -2.082185 0.776220 -0.635490 20 1 0 -3.070495 -1.135440 -0.305447 21 1 0 -1.955831 -1.169549 -1.655199 22 1 0 -1.955434 1.169423 -1.655303 23 1 0 -3.070482 1.135580 -0.305876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376441 1.0404330 0.9659627 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9143948521 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.000002 0.013850 0.000000 Ang= -1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489122670 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005967136 0.000000196 -0.006585352 2 6 -0.000440082 -0.006642295 0.006952463 3 6 -0.000436653 0.006644330 0.006961482 4 1 -0.002964737 -0.000000339 -0.000670624 5 1 -0.000158069 0.002434983 -0.004635903 6 1 -0.000160626 -0.002438663 -0.004638147 7 1 -0.000467078 0.000000240 0.002490722 8 8 -0.001788155 0.004432252 -0.000188560 9 8 -0.001789555 -0.004430902 -0.000190697 10 6 -0.004613794 -0.000730110 -0.006798374 11 1 0.000903455 0.000172040 0.001927062 12 6 0.002922787 -0.004710579 0.004937068 13 1 -0.000902577 0.000052190 -0.000302294 14 6 0.002927397 0.004714846 0.004932821 15 1 -0.000907031 -0.000057055 -0.000292778 16 6 -0.004617075 0.000729207 -0.006803695 17 1 0.000904296 -0.000171528 0.001926743 18 6 0.004721964 0.002881311 0.000218736 19 6 0.004719911 -0.002879343 0.000216649 20 1 -0.001480091 -0.000607075 -0.001113984 21 1 -0.000431862 0.000035674 0.001383985 22 1 -0.000430238 -0.000036268 0.001383621 23 1 -0.001479321 0.000606890 -0.001110944 ------------------------------------------------------------------- Cartesian Forces: Max 0.006961482 RMS 0.003210442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003888543 RMS 0.001174933 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 --- -0.04019 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02371 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07203 0.07278 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25894 0.26143 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32136 0.32741 0.33970 0.35271 0.35273 Eigenvalues --- 0.35967 0.36059 0.37511 0.38793 0.39129 Eigenvalues --- 0.41540 0.41743 0.43863 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.55904 0.55903 -0.17959 0.17957 0.14573 D17 R5 D61 D45 D64 1 -0.14572 -0.12718 -0.11962 0.11962 -0.11606 RFO step: Lambda0=5.915309625D-04 Lambda=-2.36907485D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504866 RMS(Int)= 0.00048809 Iteration 2 RMS(Cart)= 0.00053734 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07342 R2 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 R3 2.70241 -0.00359 0.00000 -0.01189 -0.01184 2.69057 R4 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69056 R5 2.62162 0.00190 0.00000 -0.00996 -0.00990 2.61172 R6 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R7 2.63641 -0.00146 0.00000 -0.01139 -0.01141 2.62500 R8 4.23164 0.00085 0.00000 0.11068 0.11072 4.34236 R9 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R10 2.63642 -0.00146 0.00000 -0.01139 -0.01141 2.62502 R11 4.23155 0.00085 0.00000 0.11060 0.11063 4.34218 R12 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R13 2.61895 0.00389 0.00000 -0.00450 -0.00455 2.61440 R14 2.85927 0.00122 0.00000 0.00297 0.00296 2.86224 R15 2.05422 0.00020 0.00000 0.00077 0.00077 2.05500 R16 2.66317 -0.00350 0.00000 0.00356 0.00345 2.66662 R17 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R18 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R19 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R20 2.85927 0.00122 0.00000 0.00297 0.00297 2.86223 R21 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R22 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R23 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R24 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R25 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 A1 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A2 1.91245 0.00062 0.00000 0.00442 0.00446 1.91691 A3 1.91245 0.00062 0.00000 0.00443 0.00447 1.91692 A4 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A5 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A6 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A7 2.26130 -0.00151 0.00000 -0.03788 -0.03784 2.22346 A8 1.90476 -0.00104 0.00000 0.00228 0.00215 1.90691 A9 1.87391 -0.00034 0.00000 -0.00524 -0.00517 1.86874 A10 1.98579 0.00117 0.00000 0.02804 0.02798 2.01377 A11 1.53367 0.00095 0.00000 0.01022 0.00985 1.54352 A12 1.79553 0.00236 0.00000 0.01203 0.01203 1.80756 A13 2.26135 -0.00151 0.00000 -0.03795 -0.03791 2.22344 A14 1.90475 -0.00104 0.00000 0.00228 0.00215 1.90690 A15 1.87391 -0.00034 0.00000 -0.00519 -0.00512 1.86879 A16 1.98579 0.00117 0.00000 0.02803 0.02797 2.01376 A17 1.53363 0.00095 0.00000 0.01030 0.00994 1.54357 A18 1.79549 0.00236 0.00000 0.01205 0.01204 1.80753 A19 1.86697 0.00056 0.00000 -0.00232 -0.00277 1.86420 A20 1.86697 0.00056 0.00000 -0.00232 -0.00277 1.86420 A21 1.71556 0.00006 0.00000 0.01321 0.01329 1.72885 A22 1.70552 0.00112 0.00000 0.00241 0.00244 1.70796 A23 1.64954 0.00032 0.00000 -0.00913 -0.00921 1.64033 A24 2.08888 -0.00032 0.00000 -0.00970 -0.00980 2.07908 A25 2.02029 -0.00020 0.00000 0.00408 0.00411 2.02440 A26 2.10046 -0.00011 0.00000 0.00312 0.00318 2.10364 A27 2.10235 -0.00008 0.00000 -0.00574 -0.00591 2.09644 A28 2.06503 -0.00011 0.00000 0.00319 0.00313 2.06815 A29 2.09468 0.00005 0.00000 -0.00331 -0.00350 2.09118 A30 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A31 2.06506 -0.00011 0.00000 0.00317 0.00311 2.06817 A32 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09642 A33 1.70548 0.00112 0.00000 0.00240 0.00243 1.70792 A34 1.71557 0.00006 0.00000 0.01322 0.01331 1.72888 A35 1.64943 0.00032 0.00000 -0.00910 -0.00918 1.64025 A36 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A37 2.10052 -0.00011 0.00000 0.00310 0.00316 2.10368 A38 2.02029 -0.00020 0.00000 0.00408 0.00411 2.02440 A39 1.96839 -0.00044 0.00000 0.00026 0.00018 1.96856 A40 1.88196 0.00060 0.00000 0.00302 0.00304 1.88501 A41 1.93068 -0.00058 0.00000 -0.00579 -0.00577 1.92491 A42 1.90288 0.00005 0.00000 0.00062 0.00065 1.90354 A43 1.93629 0.00054 0.00000 0.00177 0.00178 1.93807 A44 1.83796 -0.00014 0.00000 0.00028 0.00027 1.83823 A45 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96856 A46 1.93065 -0.00058 0.00000 -0.00578 -0.00575 1.92490 A47 1.88202 0.00060 0.00000 0.00299 0.00302 1.88503 A48 1.93629 0.00054 0.00000 0.00178 0.00178 1.93807 A49 1.90289 0.00005 0.00000 0.00061 0.00065 1.90354 A50 1.83795 -0.00014 0.00000 0.00028 0.00027 1.83822 D1 -1.94148 -0.00148 0.00000 -0.06289 -0.06288 -2.00436 D2 2.19274 0.00124 0.00000 -0.02879 -0.02875 2.16399 D3 0.13249 0.00015 0.00000 -0.05048 -0.05047 0.08202 D4 1.94149 0.00147 0.00000 0.06285 0.06284 2.00433 D5 -2.19273 -0.00124 0.00000 0.02875 0.02872 -2.16402 D6 -0.13249 -0.00015 0.00000 0.05045 0.05044 -0.08204 D7 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00004 D8 2.56851 -0.00234 0.00000 -0.00311 -0.00313 2.56538 D9 -1.78031 -0.00026 0.00000 0.00934 0.00929 -1.77102 D10 -2.56857 0.00234 0.00000 0.00317 0.00318 -2.56539 D11 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D12 1.93438 0.00208 0.00000 0.01240 0.01236 1.94674 D13 1.78020 0.00026 0.00000 -0.00925 -0.00920 1.77100 D14 -1.93441 -0.00208 0.00000 -0.01247 -0.01243 -1.94684 D15 -0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00006 D16 -0.08309 -0.00001 0.00000 0.03197 0.03186 -0.05123 D17 -2.75029 0.00275 0.00000 0.05682 0.05708 -2.69322 D18 1.90295 0.00032 0.00000 0.03273 0.03270 1.93565 D19 0.99568 -0.00028 0.00000 -0.00272 -0.00268 0.99300 D20 3.11892 -0.00031 0.00000 -0.00890 -0.00888 3.11005 D21 -1.12451 -0.00043 0.00000 -0.00443 -0.00444 -1.12895 D22 -3.00094 -0.00161 0.00000 -0.04056 -0.04055 -3.04150 D23 -0.87770 -0.00164 0.00000 -0.04674 -0.04675 -0.92445 D24 1.16205 -0.00176 0.00000 -0.04227 -0.04231 1.11973 D25 -1.01275 -0.00004 0.00000 -0.00863 -0.00845 -1.02121 D26 1.11049 -0.00007 0.00000 -0.01481 -0.01465 1.09584 D27 -3.13295 -0.00019 0.00000 -0.01034 -0.01021 3.14003 D28 0.08307 0.00001 0.00000 -0.03188 -0.03178 0.05130 D29 2.75036 -0.00275 0.00000 -0.05688 -0.05715 2.69321 D30 -1.90294 -0.00032 0.00000 -0.03270 -0.03267 -1.93562 D31 -3.11888 0.00031 0.00000 0.00894 0.00892 -3.10996 D32 -0.99562 0.00027 0.00000 0.00275 0.00272 -0.99290 D33 1.12454 0.00043 0.00000 0.00448 0.00449 1.12903 D34 0.87771 0.00164 0.00000 0.04681 0.04683 0.92453 D35 3.00097 0.00161 0.00000 0.04062 0.04062 3.04159 D36 -1.16206 0.00176 0.00000 0.04235 0.04239 -1.11967 D37 -1.11047 0.00007 0.00000 0.01488 0.01472 -1.09576 D38 1.01278 0.00004 0.00000 0.00869 0.00851 1.02130 D39 3.13294 0.00020 0.00000 0.01041 0.01029 -3.13996 D40 -1.77956 0.00043 0.00000 0.03387 0.03381 -1.74575 D41 1.14265 -0.00029 0.00000 0.00344 0.00336 1.14601 D42 0.03858 0.00111 0.00000 0.04828 0.04823 0.08681 D43 2.96079 0.00040 0.00000 0.01785 0.01778 2.97857 D44 2.76064 -0.00062 0.00000 0.04244 0.04245 2.80309 D45 -0.60033 -0.00134 0.00000 0.01201 0.01200 -0.58834 D46 -1.20468 -0.00033 0.00000 -0.01015 -0.01010 -1.21477 D47 2.97659 -0.00052 0.00000 -0.01313 -0.01309 2.96350 D48 0.97531 -0.00039 0.00000 -0.01210 -0.01208 0.96323 D49 -2.97554 -0.00053 0.00000 -0.02109 -0.02108 -2.99662 D50 1.20573 -0.00072 0.00000 -0.02407 -0.02408 1.18165 D51 -0.79555 -0.00059 0.00000 -0.02304 -0.02306 -0.81861 D52 0.56985 0.00117 0.00000 -0.01229 -0.01227 0.55758 D53 -1.53207 0.00098 0.00000 -0.01527 -0.01526 -1.54733 D54 2.74983 0.00111 0.00000 -0.01424 -0.01424 2.73559 D55 -2.92321 0.00073 0.00000 0.03060 0.03066 -2.89255 D56 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D57 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D58 2.92319 -0.00073 0.00000 -0.03061 -0.03067 2.89252 D59 -1.14261 0.00029 0.00000 -0.00344 -0.00336 -1.14597 D60 -2.96074 -0.00040 0.00000 -0.01787 -0.01780 -2.97854 D61 0.60025 0.00134 0.00000 -0.01198 -0.01197 0.58827 D62 1.77959 -0.00043 0.00000 -0.03386 -0.03380 1.74579 D63 -0.03854 -0.00112 0.00000 -0.04829 -0.04824 -0.08677 D64 -2.76074 0.00062 0.00000 -0.04240 -0.04241 -2.80315 D65 1.20495 0.00033 0.00000 0.01007 0.01002 1.21497 D66 -0.97500 0.00039 0.00000 0.01200 0.01197 -0.96303 D67 -2.97628 0.00052 0.00000 0.01303 0.01299 -2.96329 D68 -0.56948 -0.00117 0.00000 0.01221 0.01218 -0.55730 D69 -2.74943 -0.00111 0.00000 0.01414 0.01414 -2.73530 D70 1.53247 -0.00098 0.00000 0.01517 0.01516 1.54763 D71 2.97577 0.00053 0.00000 0.02104 0.02103 2.99681 D72 0.79582 0.00059 0.00000 0.02297 0.02299 0.81881 D73 -1.20546 0.00072 0.00000 0.02400 0.02401 -1.18145 D74 -0.00023 0.00000 0.00000 0.00005 0.00005 -0.00018 D75 2.17664 -0.00067 0.00000 -0.00601 -0.00603 2.17061 D76 -2.09018 -0.00050 0.00000 -0.00430 -0.00431 -2.09449 D77 2.08965 0.00050 0.00000 0.00444 0.00445 2.09410 D78 -2.01666 -0.00017 0.00000 -0.00162 -0.00164 -2.01830 D79 -0.00030 0.00000 0.00000 0.00008 0.00008 -0.00021 D80 -2.17715 0.00067 0.00000 0.00614 0.00616 -2.17099 D81 -0.00028 0.00000 0.00000 0.00008 0.00008 -0.00020 D82 2.01608 0.00017 0.00000 0.00179 0.00180 2.01789 Item Value Threshold Converged? Maximum Force 0.003889 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217491 0.001800 NO RMS Displacement 0.035024 0.001200 NO Predicted change in Energy=-9.737436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486590 0.000056 0.242056 2 6 0 -0.701508 -0.691065 -0.956503 3 6 0 -0.701466 0.690999 -0.956548 4 1 0 -2.453853 0.000106 1.338776 5 1 0 -0.339204 -1.347206 -1.734571 6 1 0 -0.339147 1.347051 -1.734685 7 1 0 -3.530028 0.000053 -0.105446 8 8 0 -1.813393 -1.149159 -0.261210 9 8 0 -1.813364 1.149197 -0.261326 10 6 0 1.065573 1.365622 0.348164 11 1 0 0.923361 2.443274 0.285373 12 6 0 0.705970 0.705565 1.509638 13 1 0 0.213323 1.246252 2.314324 14 6 0 0.706029 -0.705550 1.509663 15 1 0 0.213442 -1.246246 2.314379 16 6 0 1.065662 -1.365636 0.348218 17 1 0 0.923502 -2.443298 0.285476 18 6 0 2.110415 0.778928 -0.578228 19 6 0 2.110371 -0.778918 -0.578305 20 1 0 3.095529 1.137769 -0.249616 21 1 0 1.982277 1.173347 -1.595206 22 1 0 1.982006 -1.173233 -1.595297 23 1 0 3.095534 -1.137849 -0.249938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.258476 0.000000 3 C 2.258478 1.382064 0.000000 4 H 1.097208 2.969299 2.969294 0.000000 5 H 3.214567 1.080359 2.211523 3.966416 0.000000 6 H 3.214563 2.211513 1.080360 3.966410 2.694257 7 H 1.099782 3.033558 3.033570 1.801092 3.827599 8 O 1.423786 1.389090 2.259659 2.071462 2.093621 9 O 1.423781 2.259659 1.389099 2.071464 3.252019 10 C 3.807084 3.009101 2.297785 3.902858 3.697380 11 H 4.195112 3.742531 2.693121 4.299338 4.476828 12 C 3.506700 3.164399 2.839571 3.242121 3.978838 13 H 3.624476 3.910041 3.441474 3.101355 4.839924 14 C 3.506783 2.839602 3.164425 3.242223 3.468327 15 H 3.624633 3.441515 3.910107 3.101557 4.087738 16 C 3.807215 2.297876 3.009137 3.903005 2.512370 17 H 4.195306 2.693230 3.742588 4.299557 2.622296 18 C 4.734128 3.195447 2.838579 5.011388 3.443575 19 C 4.734115 2.838558 3.195333 5.011409 2.767729 20 H 5.718058 4.273384 3.887998 5.883273 4.491947 21 H 4.972215 3.329666 2.800540 5.446467 3.429561 22 H 4.972005 2.800320 3.329322 5.446316 2.331884 23 H 5.718129 3.887978 4.273312 5.883422 3.747719 6 7 8 9 10 6 H 0.000000 7 H 3.827604 0.000000 8 O 3.252014 2.071663 0.000000 9 O 2.093621 2.071658 2.298356 0.000000 10 C 2.512338 4.815609 3.870905 2.950693 0.000000 11 H 2.622264 5.094580 4.549083 3.076228 1.088807 12 C 3.468344 4.588020 3.594871 3.111296 1.383478 13 H 4.087769 4.628280 4.059427 3.278849 2.146244 14 C 3.978864 4.588097 3.111313 3.594973 2.401688 15 H 4.839986 4.628432 3.278893 4.059599 3.378459 16 C 3.697384 4.815734 2.950801 3.871011 2.731258 17 H 4.476838 5.094774 3.076403 4.549225 3.812085 18 C 2.767762 5.713560 4.383411 3.953930 1.514631 19 C 3.443414 5.713536 3.953929 4.383355 2.559102 20 H 3.747830 6.724075 5.415505 4.908920 2.128375 21 H 2.332088 5.829367 4.645503 4.023271 2.157314 22 H 3.429141 5.829132 4.023112 4.645212 3.326060 23 H 4.491796 6.724119 4.908954 5.415532 3.278085 11 12 13 14 15 11 H 0.000000 12 C 2.136754 0.000000 13 H 2.460418 1.087457 0.000000 14 C 3.385441 1.411115 2.167895 0.000000 15 H 4.270060 2.167893 2.492498 1.087457 0.000000 16 C 3.812086 2.401697 3.378463 1.383475 2.146234 17 H 4.886573 3.385444 4.270053 2.136749 2.460399 18 C 2.219223 2.517346 3.490588 2.921517 4.008368 19 C 3.540828 2.921565 4.008417 2.517374 3.490610 20 H 2.590149 2.998627 3.859102 3.493221 4.534757 21 H 2.504116 3.389372 4.291729 3.846983 4.926263 22 H 4.211505 3.846917 4.926183 3.389339 4.291703 23 H 4.222480 3.493466 4.535032 2.998802 3.859266 16 17 18 19 20 16 C 0.000000 17 H 1.088807 0.000000 18 C 2.559095 3.540832 0.000000 19 C 1.514629 2.219220 1.557847 0.000000 20 H 3.277926 4.222329 1.098727 2.179968 0.000000 21 H 3.326187 4.211662 1.098285 2.204957 1.746771 22 H 2.157303 2.504158 2.204961 1.098287 2.896812 23 H 2.128394 2.590095 2.179970 1.098728 2.275618 21 22 23 21 H 0.000000 22 H 2.346580 0.000000 23 H 2.896673 1.746764 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.473663 -0.000002 0.346716 2 6 0 0.743360 0.691045 -0.929691 3 6 0 0.743341 -0.691019 -0.929686 4 1 0 2.392424 -0.000012 1.440913 5 1 0 0.415835 1.347151 -1.723056 6 1 0 0.415822 -1.347106 -1.723071 7 1 0 3.531457 0.000005 0.045731 8 8 0 1.823380 1.149183 -0.185892 9 8 0 1.823390 -1.149173 -0.185922 10 6 0 -1.079695 -1.365623 0.295574 11 1 0 -0.934828 -2.443275 0.239179 12 6 0 -0.771855 -0.705517 1.471799 13 1 0 -0.315293 -1.246166 2.297519 14 6 0 -0.771936 0.705598 1.471769 15 1 0 -0.315451 1.246332 2.297474 16 6 0 -1.079828 1.365636 0.295522 17 1 0 -0.935046 2.443298 0.239092 18 6 0 -2.082526 -0.778981 -0.676171 19 6 0 -2.082502 0.778866 -0.676304 20 1 0 -3.081212 -1.137825 -0.391462 21 1 0 -1.909503 -1.173435 -1.686467 22 1 0 -1.909263 1.173145 -1.686634 23 1 0 -3.081237 1.137793 -0.391870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282124 1.0116569 0.9431920 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1568244386 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000023 0.008540 -0.000005 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149452 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491746 -0.000000012 0.000082802 2 6 0.000667785 -0.001225282 0.000489908 3 6 0.000667362 0.001225311 0.000488807 4 1 -0.000191563 -0.000000080 -0.000208446 5 1 -0.000239694 0.000254742 -0.000524083 6 1 -0.000239717 -0.000254992 -0.000524266 7 1 -0.000063365 -0.000000005 -0.000240826 8 8 -0.000623793 0.000157271 0.000094610 9 8 -0.000623593 -0.000156847 0.000094654 10 6 -0.000535720 -0.000003267 -0.000933801 11 1 0.000219903 0.000046257 0.000260925 12 6 0.000392944 -0.000459377 0.000593699 13 1 0.000031423 -0.000000590 0.000052799 14 6 0.000393025 0.000459300 0.000594416 15 1 0.000031474 0.000000543 0.000052904 16 6 -0.000536702 0.000003175 -0.000935113 17 1 0.000220051 -0.000046304 0.000260697 18 6 0.000501283 0.000109510 0.000202482 19 6 0.000501575 -0.000109356 0.000202478 20 1 0.000050163 0.000021924 -0.000075345 21 1 -0.000090859 -0.000019549 0.000022742 22 1 -0.000090203 0.000019288 0.000022666 23 1 0.000049966 -0.000021661 -0.000074708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225311 RMS 0.000400188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850735 RMS 0.000235464 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 --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02528 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04642 0.05189 Eigenvalues --- 0.05191 0.05463 0.07199 0.07240 0.07504 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25511 0.25892 0.26124 0.28657 Eigenvalues --- 0.29806 0.29978 0.30415 0.31514 0.31908 Eigenvalues --- 0.32084 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35967 0.36058 0.37502 0.38793 0.39114 Eigenvalues --- 0.41535 0.41738 0.43848 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56211 -0.56207 0.17460 -0.17458 -0.15435 D17 R5 D45 D61 D68 1 0.15431 0.12448 -0.11763 0.11763 -0.11194 RFO step: Lambda0=7.344290485D-06 Lambda=-1.89243627D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397021 RMS(Int)= 0.00047548 Iteration 2 RMS(Cart)= 0.00056992 RMS(Int)= 0.00011902 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R2 2.07829 0.00014 0.00000 0.00206 0.00206 2.08034 R3 2.69057 0.00007 0.00000 -0.00004 -0.00006 2.69051 R4 2.69056 0.00007 0.00000 0.00000 -0.00002 2.69054 R5 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R6 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R7 2.62500 0.00072 0.00000 0.00078 0.00079 2.62579 R8 4.34236 0.00050 0.00000 0.02104 0.02103 4.36338 R9 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R10 2.62502 0.00072 0.00000 0.00072 0.00072 2.62574 R11 4.34218 0.00050 0.00000 0.02163 0.02162 4.36381 R12 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R13 2.61440 0.00051 0.00000 -0.00038 -0.00040 2.61399 R14 2.86224 0.00019 0.00000 0.00062 0.00065 2.86289 R15 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R16 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R17 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R18 2.61439 0.00051 0.00000 -0.00035 -0.00037 2.61402 R19 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R20 2.86223 0.00019 0.00000 0.00065 0.00067 2.86291 R21 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R22 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R23 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R24 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 R25 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 A1 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A2 1.91691 0.00009 0.00000 -0.00178 -0.00162 1.91529 A3 1.91692 0.00009 0.00000 -0.00182 -0.00166 1.91526 A4 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A5 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91552 A6 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A7 2.22346 -0.00006 0.00000 -0.00605 -0.00598 2.21747 A8 1.90691 -0.00029 0.00000 0.00027 0.00006 1.90697 A9 1.86874 -0.00012 0.00000 -0.00108 -0.00107 1.86767 A10 2.01377 0.00004 0.00000 0.00356 0.00366 2.01743 A11 1.54352 -0.00001 0.00000 0.00373 0.00369 1.54721 A12 1.80756 0.00078 0.00000 0.00151 0.00164 1.80920 A13 2.22344 -0.00006 0.00000 -0.00595 -0.00588 2.21755 A14 1.90690 -0.00029 0.00000 0.00031 0.00010 1.90700 A15 1.86879 -0.00012 0.00000 -0.00123 -0.00122 1.86757 A16 2.01376 0.00004 0.00000 0.00361 0.00372 2.01748 A17 1.54357 -0.00001 0.00000 0.00353 0.00349 1.54707 A18 1.80753 0.00078 0.00000 0.00152 0.00164 1.80918 A19 1.86420 0.00037 0.00000 0.00224 0.00142 1.86562 A20 1.86420 0.00037 0.00000 0.00224 0.00141 1.86561 A21 1.72885 -0.00001 0.00000 0.00569 0.00570 1.73456 A22 1.70796 0.00034 0.00000 -0.00033 -0.00030 1.70766 A23 1.64033 -0.00002 0.00000 -0.00109 -0.00114 1.63920 A24 2.07908 -0.00001 0.00000 -0.00175 -0.00178 2.07729 A25 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02421 A26 2.10364 -0.00013 0.00000 0.00028 0.00027 2.10391 A27 2.09644 0.00003 0.00000 0.00034 0.00033 2.09676 A28 2.06815 0.00000 0.00000 0.00068 0.00069 2.06885 A29 2.09118 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A30 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A31 2.06817 0.00000 0.00000 0.00063 0.00065 2.06882 A32 2.09642 0.00003 0.00000 0.00036 0.00035 2.09678 A33 1.70792 0.00034 0.00000 -0.00019 -0.00016 1.70776 A34 1.72888 -0.00001 0.00000 0.00567 0.00568 1.73456 A35 1.64025 -0.00002 0.00000 -0.00092 -0.00096 1.63929 A36 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07728 A37 2.10368 -0.00013 0.00000 0.00018 0.00017 2.10385 A38 2.02440 0.00000 0.00000 -0.00024 -0.00021 2.02419 A39 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A40 1.88501 0.00007 0.00000 0.00084 0.00085 1.88585 A41 1.92491 -0.00007 0.00000 -0.00137 -0.00137 1.92354 A42 1.90354 -0.00002 0.00000 0.00127 0.00126 1.90480 A43 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A44 1.83823 0.00000 0.00000 -0.00005 -0.00005 1.83819 A45 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A46 1.92490 -0.00007 0.00000 -0.00135 -0.00135 1.92355 A47 1.88503 0.00007 0.00000 0.00079 0.00080 1.88583 A48 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A49 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A50 1.83822 0.00000 0.00000 -0.00002 -0.00002 1.83820 D1 -2.00436 -0.00016 0.00000 -0.06485 -0.06475 -2.06911 D2 2.16399 -0.00022 0.00000 -0.06459 -0.06468 2.09931 D3 0.08202 -0.00009 0.00000 -0.06715 -0.06714 0.01488 D4 2.00433 0.00016 0.00000 0.06497 0.06487 2.06920 D5 -2.16402 0.00022 0.00000 0.06468 0.06478 -2.09924 D6 -0.08204 0.00009 0.00000 0.06724 0.06723 -0.01481 D7 0.00004 0.00000 0.00000 -0.00023 -0.00022 -0.00019 D8 2.56538 -0.00058 0.00000 -0.00244 -0.00248 2.56290 D9 -1.77102 0.00014 0.00000 -0.00114 -0.00113 -1.77216 D10 -2.56539 0.00058 0.00000 0.00238 0.00242 -2.56297 D11 -0.00004 0.00000 0.00000 0.00016 0.00016 0.00012 D12 1.94674 0.00071 0.00000 0.00146 0.00151 1.94824 D13 1.77100 -0.00014 0.00000 0.00104 0.00103 1.77203 D14 -1.94684 -0.00071 0.00000 -0.00118 -0.00123 -1.94807 D15 -0.00006 0.00000 0.00000 0.00012 0.00012 0.00006 D16 -0.05123 0.00006 0.00000 0.04185 0.04186 -0.00938 D17 -2.69322 0.00058 0.00000 0.04749 0.04754 -2.64568 D18 1.93565 0.00018 0.00000 0.04148 0.04146 1.97711 D19 0.99300 -0.00011 0.00000 -0.00028 -0.00032 0.99268 D20 3.11005 -0.00003 0.00000 -0.00071 -0.00076 3.10928 D21 -1.12895 -0.00003 0.00000 -0.00025 -0.00027 -1.12923 D22 -3.04150 -0.00020 0.00000 -0.00558 -0.00556 -3.04706 D23 -0.92445 -0.00012 0.00000 -0.00601 -0.00601 -0.93046 D24 1.11973 -0.00012 0.00000 -0.00554 -0.00552 1.11422 D25 -1.02121 -0.00009 0.00000 -0.00083 -0.00069 -1.02189 D26 1.09584 -0.00001 0.00000 -0.00126 -0.00113 1.09471 D27 3.14003 -0.00001 0.00000 -0.00079 -0.00064 3.13939 D28 0.05130 -0.00006 0.00000 -0.04211 -0.04211 0.00918 D29 2.69321 -0.00058 0.00000 -0.04739 -0.04744 2.64577 D30 -1.93562 -0.00018 0.00000 -0.04159 -0.04157 -1.97719 D31 -3.10996 0.00003 0.00000 0.00054 0.00059 -3.10937 D32 -0.99290 0.00011 0.00000 0.00009 0.00013 -0.99278 D33 1.12903 0.00003 0.00000 0.00010 0.00012 1.12915 D34 0.92453 0.00012 0.00000 0.00583 0.00583 0.93036 D35 3.04159 0.00020 0.00000 0.00538 0.00537 3.04695 D36 -1.11967 0.00012 0.00000 0.00539 0.00536 -1.11430 D37 -1.09576 0.00001 0.00000 0.00107 0.00095 -1.09481 D38 1.02130 0.00009 0.00000 0.00063 0.00048 1.02178 D39 -3.13996 0.00001 0.00000 0.00063 0.00048 -3.13948 D40 -1.74575 -0.00005 0.00000 -0.00110 -0.00112 -1.74687 D41 1.14601 -0.00008 0.00000 0.00127 0.00123 1.14725 D42 0.08681 0.00014 0.00000 0.00491 0.00490 0.09172 D43 2.97857 0.00011 0.00000 0.00728 0.00726 2.98583 D44 2.80309 -0.00020 0.00000 0.00033 0.00034 2.80343 D45 -0.58834 -0.00023 0.00000 0.00270 0.00270 -0.58564 D46 -1.21477 -0.00014 0.00000 -0.00181 -0.00183 -1.21660 D47 2.96350 -0.00016 0.00000 -0.00424 -0.00424 2.95926 D48 0.96323 -0.00016 0.00000 -0.00393 -0.00394 0.95930 D49 -2.99662 -0.00011 0.00000 -0.00762 -0.00763 -3.00425 D50 1.18165 -0.00013 0.00000 -0.01004 -0.01005 1.17161 D51 -0.81861 -0.00014 0.00000 -0.00974 -0.00974 -0.82835 D52 0.55758 0.00022 0.00000 -0.00282 -0.00282 0.55476 D53 -1.54733 0.00020 0.00000 -0.00524 -0.00524 -1.55257 D54 2.73559 0.00020 0.00000 -0.00494 -0.00493 2.73066 D55 -2.89255 0.00002 0.00000 -0.00247 -0.00245 -2.89501 D56 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D57 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D58 2.89252 -0.00002 0.00000 0.00246 0.00244 2.89496 D59 -1.14597 0.00008 0.00000 -0.00133 -0.00129 -1.14727 D60 -2.97854 -0.00011 0.00000 -0.00740 -0.00738 -2.98592 D61 0.58827 0.00023 0.00000 -0.00249 -0.00249 0.58578 D62 1.74579 0.00005 0.00000 0.00100 0.00102 1.74682 D63 -0.08677 -0.00014 0.00000 -0.00507 -0.00506 -0.09184 D64 -2.80315 0.00020 0.00000 -0.00016 -0.00017 -2.80332 D65 1.21497 0.00014 0.00000 0.00151 0.00152 1.21649 D66 -0.96303 0.00016 0.00000 0.00362 0.00363 -0.95940 D67 -2.96329 0.00016 0.00000 0.00391 0.00392 -2.95937 D68 -0.55730 -0.00022 0.00000 0.00226 0.00226 -0.55504 D69 -2.73530 -0.00020 0.00000 0.00437 0.00437 -2.73093 D70 1.54763 -0.00020 0.00000 0.00466 0.00466 1.55229 D71 2.99681 0.00011 0.00000 0.00738 0.00739 3.00419 D72 0.81881 0.00014 0.00000 0.00949 0.00949 0.82830 D73 -1.18145 0.00013 0.00000 0.00978 0.00978 -1.17167 D74 -0.00018 0.00000 0.00000 0.00034 0.00034 0.00016 D75 2.17061 -0.00007 0.00000 -0.00194 -0.00193 2.16867 D76 -2.09449 -0.00007 0.00000 -0.00181 -0.00180 -2.09630 D77 2.09410 0.00007 0.00000 0.00255 0.00254 2.09664 D78 -2.01830 0.00000 0.00000 0.00027 0.00027 -2.01804 D79 -0.00021 0.00000 0.00000 0.00039 0.00039 0.00018 D80 -2.17099 0.00007 0.00000 0.00264 0.00264 -2.16835 D81 -0.00020 0.00000 0.00000 0.00036 0.00036 0.00016 D82 2.01789 0.00000 0.00000 0.00049 0.00049 2.01838 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.179013 0.001800 NO RMS Displacement 0.023928 0.001200 NO Predicted change in Energy=-9.470551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517641 -0.000047 0.222857 2 6 0 -0.708440 -0.691147 -0.941901 3 6 0 -0.708511 0.691164 -0.941915 4 1 0 -2.548583 -0.000072 1.319475 5 1 0 -0.352025 -1.342376 -1.727432 6 1 0 -0.352038 1.342479 -1.727341 7 1 0 -3.540084 -0.000033 -0.185218 8 8 0 -1.815532 -1.149562 -0.238381 9 8 0 -1.815527 1.149518 -0.238294 10 6 0 1.079352 1.366564 0.354199 11 1 0 0.942195 2.445285 0.297551 12 6 0 0.729138 0.705779 1.517873 13 1 0 0.244822 1.246046 2.327888 14 6 0 0.729072 -0.705711 1.517877 15 1 0 0.244715 -1.245934 2.327895 16 6 0 1.079185 -1.366507 0.354164 17 1 0 0.942002 -2.445227 0.297540 18 6 0 2.114500 0.779098 -0.583085 19 6 0 2.114494 -0.779128 -0.583013 20 1 0 3.103320 1.139327 -0.267141 21 1 0 1.973309 1.172359 -1.598817 22 1 0 1.973466 -1.172473 -1.598733 23 1 0 3.103250 -1.139342 -0.266858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259975 0.000000 3 C 2.259960 1.382311 0.000000 4 H 1.097055 2.996253 2.996257 0.000000 5 H 3.208639 1.080828 2.208938 3.988770 0.000000 6 H 3.208658 2.208976 1.080823 3.988777 2.684856 7 H 1.100870 3.011381 3.011337 1.801992 3.787351 8 O 1.423756 1.389509 2.260249 2.070170 2.096736 9 O 1.423771 2.260255 1.389481 2.070163 3.250986 10 C 3.850095 3.018319 2.309227 3.995167 3.704104 11 H 4.237416 3.754737 2.708883 4.382879 4.485749 12 C 3.566066 3.173093 2.849141 3.358726 3.986961 13 H 3.689865 3.918283 3.450847 3.220685 4.847863 14 C 3.565976 2.849064 3.173087 3.358618 3.479389 15 H 3.689719 3.450777 3.918246 3.220496 4.100131 16 C 3.849884 2.309004 3.018226 3.994955 2.526259 17 H 4.237170 2.708684 3.754649 4.382615 2.644106 18 C 4.765851 3.203024 2.847083 5.096193 3.448757 19 C 4.765822 2.847016 3.203112 5.096143 2.776807 20 H 5.756168 4.281992 3.896951 5.979932 4.497856 21 H 4.986147 3.331062 2.802718 5.508042 3.427479 22 H 4.986262 2.802806 3.331299 5.508120 2.335238 23 H 5.756060 3.896863 4.282053 5.979766 3.756784 6 7 8 9 10 6 H 0.000000 7 H 3.787364 0.000000 8 O 3.251013 2.073240 0.000000 9 O 2.096735 2.073253 2.299080 0.000000 10 C 2.526314 4.847447 3.881030 2.962850 0.000000 11 H 2.644127 5.128691 4.562368 3.093732 1.088880 12 C 3.479330 4.650262 3.605837 3.123515 1.383265 13 H 4.100052 4.711042 4.070593 3.292362 2.146255 14 C 3.986894 4.650183 3.123533 3.605690 2.402325 15 H 4.847777 4.710914 3.292367 4.070395 3.378941 16 C 3.704007 4.847249 2.962694 3.880818 2.733071 17 H 4.485688 5.128462 3.093534 4.562157 3.814686 18 C 2.776784 5.721858 4.391321 3.962475 1.514975 19 C 3.448838 5.721842 3.962461 4.391307 2.560055 20 H 3.756721 6.740895 5.425398 4.918943 2.129354 21 H 2.335101 5.811219 4.647302 4.025770 2.156652 22 H 3.427753 5.811357 4.025865 4.647462 3.325672 23 H 4.497940 6.740814 4.918875 5.425317 3.280464 11 12 13 14 15 11 H 0.000000 12 C 2.135523 0.000000 13 H 2.459019 1.087462 0.000000 14 C 3.385763 1.411490 2.167941 0.000000 15 H 4.270114 2.167945 2.491979 1.087461 0.000000 16 C 3.814673 2.402316 3.378932 1.383279 2.146274 17 H 4.890512 3.385759 4.270113 2.135528 2.459036 18 C 2.219459 2.517663 3.491060 2.922004 4.008822 19 C 3.542107 2.921966 4.008784 2.517643 3.491041 20 H 2.587444 3.001830 3.862199 3.496785 4.538205 21 H 2.505943 3.388128 4.290933 3.845654 4.924962 22 H 4.212789 3.845701 4.925017 3.388162 4.290966 23 H 4.223538 3.496591 4.537994 3.001672 3.862037 16 17 18 19 20 16 C 0.000000 17 H 1.088881 0.000000 18 C 2.560065 3.542107 0.000000 19 C 1.514985 2.219459 1.558226 0.000000 20 H 3.280602 4.223646 1.098795 2.181289 0.000000 21 H 3.325573 4.212682 1.098317 2.204561 1.746819 22 H 2.156663 2.505927 2.204555 1.098315 2.897262 23 H 2.129346 2.587445 2.181293 1.098793 2.278669 21 22 23 21 H 0.000000 22 H 2.344832 0.000000 23 H 2.897385 1.746826 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507171 -0.000042 0.327030 2 6 0 0.753149 0.691190 -0.919200 3 6 0 0.753182 -0.691122 -0.919304 4 1 0 2.487930 -0.000091 1.423916 5 1 0 0.433048 1.342482 -1.720165 6 1 0 0.432983 -1.342374 -1.720255 7 1 0 3.547206 -0.000060 -0.033859 8 8 0 1.826921 1.149524 -0.165756 9 8 0 1.826850 -1.149556 -0.165825 10 6 0 -1.092101 -1.366553 0.293646 11 1 0 -0.952527 -2.445275 0.243257 12 6 0 -0.795453 -0.705856 1.472163 13 1 0 -0.348702 -1.246190 2.303443 14 6 0 -0.795349 0.705634 1.472265 15 1 0 -0.348528 1.245789 2.303623 16 6 0 -1.091859 1.366518 0.293803 17 1 0 -0.952201 2.445237 0.243584 18 6 0 -2.083287 -0.778994 -0.689957 19 6 0 -2.083242 0.779232 -0.689780 20 1 0 -3.085532 -1.139214 -0.419588 21 1 0 -1.895804 -1.172192 -1.698196 22 1 0 -1.895900 1.172640 -1.697961 23 1 0 -3.085412 1.139455 -0.419149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294261 1.0021260 0.9342747 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8475641781 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000047 0.002195 0.000020 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490277055 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012168 0.000001660 0.000306209 2 6 -0.000098177 0.000197567 -0.000091563 3 6 -0.000087270 -0.000197866 -0.000084183 4 1 -0.000162701 -0.000000143 -0.000376613 5 1 0.000049275 -0.000072648 0.000105899 6 1 0.000047583 0.000072280 0.000103867 7 1 0.000007762 0.000000215 -0.000181033 8 8 0.000059114 0.000157811 0.000188797 9 8 0.000051142 -0.000159237 0.000187804 10 6 0.000050697 0.000024232 0.000087909 11 1 -0.000001553 -0.000012508 -0.000033911 12 6 0.000114560 0.000065939 -0.000096758 13 1 -0.000005236 0.000016073 -0.000026520 14 6 0.000113582 -0.000067464 -0.000100997 15 1 -0.000006104 -0.000015881 -0.000026886 16 6 0.000055917 -0.000021994 0.000092992 17 1 -0.000003506 0.000012982 -0.000035130 18 6 -0.000067237 -0.000080400 -0.000035928 19 6 -0.000071329 0.000079389 -0.000036272 20 1 -0.000042166 -0.000015289 0.000016419 21 1 0.000024758 -0.000015335 0.000009830 22 1 0.000024728 0.000015236 0.000009552 23 1 -0.000041673 0.000015378 0.000016516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376613 RMS 0.000099578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371476 RMS 0.000069710 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01598 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03215 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09512 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19002 Eigenvalues --- 0.23517 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29780 0.29950 0.30414 0.31513 0.31906 Eigenvalues --- 0.32072 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35967 0.36058 0.37481 0.38793 0.39111 Eigenvalues --- 0.41533 0.41723 0.43838 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56186 -0.56184 0.17438 -0.17436 -0.15275 D17 R5 D61 D45 D68 1 0.15274 0.12458 0.11761 -0.11760 -0.11190 RFO step: Lambda0=2.227667633D-07 Lambda=-1.56718880D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03949451 RMS(Int)= 0.00176600 Iteration 2 RMS(Cart)= 0.00212955 RMS(Int)= 0.00050064 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00050064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R2 2.08034 0.00006 0.00000 0.00403 0.00403 2.08437 R3 2.69051 -0.00011 0.00000 -0.00255 -0.00265 2.68786 R4 2.69054 -0.00012 0.00000 -0.00289 -0.00297 2.68757 R5 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R6 2.04247 -0.00002 0.00000 0.00050 0.00050 2.04297 R7 2.62579 0.00005 0.00000 -0.00026 -0.00024 2.62555 R8 4.36338 0.00002 0.00000 -0.00070 -0.00074 4.36264 R9 2.04246 -0.00002 0.00000 0.00060 0.00060 2.04306 R10 2.62574 0.00005 0.00000 0.00032 0.00037 2.62611 R11 4.36381 0.00002 0.00000 -0.00535 -0.00539 4.35842 R12 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R13 2.61399 -0.00015 0.00000 0.00013 0.00005 2.61404 R14 2.86289 -0.00005 0.00000 -0.00005 0.00007 2.86296 R15 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R16 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R17 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05467 R18 2.61402 -0.00015 0.00000 -0.00014 -0.00022 2.61380 R19 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R20 2.86291 -0.00005 0.00000 -0.00023 -0.00012 2.86279 R21 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R22 2.07642 -0.00004 0.00000 -0.00019 -0.00019 2.07623 R23 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07558 R24 2.07552 -0.00002 0.00000 0.00010 0.00010 2.07561 R25 2.07642 -0.00004 0.00000 -0.00015 -0.00015 2.07626 A1 1.92233 0.00000 0.00000 -0.00066 -0.00070 1.92163 A2 1.91529 0.00006 0.00000 -0.00216 -0.00144 1.91385 A3 1.91526 0.00006 0.00000 -0.00183 -0.00112 1.91414 A4 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A5 1.91552 -0.00001 0.00000 0.00208 0.00272 1.91823 A6 1.87945 -0.00010 0.00000 0.00052 -0.00219 1.87726 A7 2.21747 0.00009 0.00000 0.00128 0.00152 2.21899 A8 1.90697 -0.00005 0.00000 -0.00053 -0.00143 1.90554 A9 1.86767 0.00000 0.00000 -0.00049 -0.00047 1.86721 A10 2.01743 -0.00004 0.00000 0.00430 0.00477 2.02220 A11 1.54721 -0.00014 0.00000 -0.00180 -0.00191 1.54530 A12 1.80920 0.00017 0.00000 -0.00690 -0.00637 1.80283 A13 2.21755 0.00009 0.00000 0.00043 0.00067 2.21822 A14 1.90700 -0.00006 0.00000 -0.00092 -0.00181 1.90520 A15 1.86757 0.00000 0.00000 0.00069 0.00071 1.86827 A16 2.01748 -0.00004 0.00000 0.00384 0.00431 2.02179 A17 1.54707 -0.00014 0.00000 -0.00019 -0.00030 1.54677 A18 1.80918 0.00017 0.00000 -0.00677 -0.00624 1.80294 A19 1.86562 0.00011 0.00000 0.00166 -0.00181 1.86380 A20 1.86561 0.00010 0.00000 0.00172 -0.00171 1.86390 A21 1.73456 0.00000 0.00000 0.00168 0.00171 1.73626 A22 1.70766 0.00006 0.00000 -0.00243 -0.00231 1.70536 A23 1.63920 -0.00007 0.00000 0.00270 0.00253 1.64172 A24 2.07729 0.00002 0.00000 -0.00016 -0.00026 2.07703 A25 2.02421 0.00000 0.00000 -0.00098 -0.00084 2.02337 A26 2.10391 -0.00002 0.00000 0.00039 0.00035 2.10426 A27 2.09676 -0.00003 0.00000 0.00046 0.00042 2.09718 A28 2.06885 0.00000 0.00000 -0.00031 -0.00023 2.06862 A29 2.09069 0.00002 0.00000 0.00051 0.00046 2.09115 A30 2.09070 0.00002 0.00000 0.00043 0.00038 2.09108 A31 2.06882 0.00000 0.00000 -0.00001 0.00007 2.06889 A32 2.09678 -0.00003 0.00000 0.00032 0.00028 2.09706 A33 1.70776 0.00006 0.00000 -0.00353 -0.00340 1.70436 A34 1.73456 0.00000 0.00000 0.00170 0.00173 1.73630 A35 1.63929 -0.00007 0.00000 0.00166 0.00150 1.64079 A36 2.07728 0.00002 0.00000 -0.00002 -0.00012 2.07716 A37 2.10385 -0.00002 0.00000 0.00099 0.00096 2.10481 A38 2.02419 0.00000 0.00000 -0.00084 -0.00070 2.02350 A39 1.96898 0.00001 0.00000 0.00001 -0.00003 1.96894 A40 1.88585 -0.00003 0.00000 -0.00007 -0.00006 1.88579 A41 1.92354 0.00002 0.00000 -0.00018 -0.00017 1.92338 A42 1.90480 0.00000 0.00000 0.00035 0.00034 1.90514 A43 1.93703 -0.00001 0.00000 -0.00010 -0.00006 1.93697 A44 1.83819 0.00001 0.00000 0.00000 -0.00001 1.83818 A45 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A46 1.92355 0.00002 0.00000 -0.00023 -0.00022 1.92333 A47 1.88583 -0.00003 0.00000 0.00014 0.00016 1.88599 A48 1.93702 -0.00001 0.00000 -0.00002 0.00002 1.93704 A49 1.90481 0.00000 0.00000 0.00027 0.00026 1.90507 A50 1.83820 0.00001 0.00000 -0.00017 -0.00018 1.83803 D1 -2.06911 -0.00016 0.00000 -0.13538 -0.13496 -2.20407 D2 2.09931 -0.00019 0.00000 -0.13450 -0.13489 1.96443 D3 0.01488 -0.00011 0.00000 -0.13850 -0.13841 -0.12353 D4 2.06920 0.00016 0.00000 0.13441 0.13399 2.20319 D5 -2.09924 0.00019 0.00000 0.13375 0.13413 -1.96511 D6 -0.01481 0.00010 0.00000 0.13774 0.13765 0.12284 D7 -0.00019 0.00000 0.00000 0.00201 0.00201 0.00182 D8 2.56290 -0.00003 0.00000 0.00942 0.00921 2.57212 D9 -1.77216 0.00014 0.00000 0.00149 0.00151 -1.77065 D10 -2.56297 0.00003 0.00000 -0.00869 -0.00849 -2.57146 D11 0.00012 0.00000 0.00000 -0.00128 -0.00128 -0.00116 D12 1.94824 0.00018 0.00000 -0.00921 -0.00899 1.93926 D13 1.77203 -0.00014 0.00000 -0.00021 -0.00023 1.77180 D14 -1.94807 -0.00018 0.00000 0.00720 0.00697 -1.94109 D15 0.00006 0.00000 0.00000 -0.00073 -0.00073 -0.00067 D16 -0.00938 0.00007 0.00000 0.08734 0.08723 0.07785 D17 -2.64568 0.00005 0.00000 0.07888 0.07896 -2.56672 D18 1.97711 0.00013 0.00000 0.08318 0.08301 2.06012 D19 0.99268 -0.00003 0.00000 0.00212 0.00196 0.99464 D20 3.10928 0.00000 0.00000 0.00157 0.00135 3.11063 D21 -1.12923 -0.00001 0.00000 0.00135 0.00124 -1.12798 D22 -3.04706 0.00001 0.00000 0.00272 0.00278 -3.04428 D23 -0.93046 0.00004 0.00000 0.00217 0.00216 -0.92830 D24 1.11422 0.00003 0.00000 0.00194 0.00206 1.11627 D25 -1.02189 -0.00005 0.00000 0.00605 0.00664 -1.01526 D26 1.09471 -0.00002 0.00000 0.00551 0.00602 1.10073 D27 3.13939 -0.00003 0.00000 0.00528 0.00592 -3.13788 D28 0.00918 -0.00006 0.00000 -0.08531 -0.08521 -0.07603 D29 2.64577 -0.00005 0.00000 -0.07988 -0.07997 2.56580 D30 -1.97719 -0.00013 0.00000 -0.08240 -0.08224 -2.05942 D31 -3.10937 0.00000 0.00000 -0.00047 -0.00024 -3.10961 D32 -0.99278 0.00003 0.00000 -0.00087 -0.00071 -0.99349 D33 1.12915 0.00001 0.00000 -0.00033 -0.00022 1.12893 D34 0.93036 -0.00004 0.00000 -0.00100 -0.00100 0.92937 D35 3.04695 -0.00001 0.00000 -0.00140 -0.00147 3.04548 D36 -1.11430 -0.00003 0.00000 -0.00086 -0.00098 -1.11528 D37 -1.09481 0.00002 0.00000 -0.00430 -0.00480 -1.09961 D38 1.02178 0.00005 0.00000 -0.00470 -0.00527 1.01651 D39 -3.13948 0.00003 0.00000 -0.00415 -0.00478 3.13893 D40 -1.74687 -0.00003 0.00000 -0.00102 -0.00111 -1.74798 D41 1.14725 -0.00004 0.00000 0.00204 0.00190 1.14914 D42 0.09172 0.00001 0.00000 -0.00057 -0.00058 0.09114 D43 2.98583 0.00000 0.00000 0.00249 0.00242 2.98826 D44 2.80343 0.00002 0.00000 -0.00280 -0.00276 2.80067 D45 -0.58564 0.00000 0.00000 0.00026 0.00025 -0.58539 D46 -1.21660 -0.00003 0.00000 0.00178 0.00172 -1.21488 D47 2.95926 -0.00001 0.00000 0.00138 0.00135 2.96061 D48 0.95930 -0.00002 0.00000 0.00152 0.00149 0.96078 D49 -3.00425 0.00001 0.00000 -0.00132 -0.00136 -3.00561 D50 1.17161 0.00002 0.00000 -0.00172 -0.00172 1.16989 D51 -0.82835 0.00002 0.00000 -0.00158 -0.00159 -0.82994 D52 0.55476 0.00000 0.00000 0.00066 0.00063 0.55539 D53 -1.55257 0.00001 0.00000 0.00026 0.00027 -1.55230 D54 2.73066 0.00001 0.00000 0.00040 0.00040 2.73106 D55 -2.89501 0.00002 0.00000 -0.00302 -0.00297 -2.89798 D56 -0.00004 0.00000 0.00000 0.00039 0.00039 0.00035 D57 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 D58 2.89496 -0.00002 0.00000 0.00343 0.00338 2.89834 D59 -1.14727 0.00004 0.00000 -0.00177 -0.00163 -1.14890 D60 -2.98592 0.00000 0.00000 -0.00162 -0.00156 -2.98747 D61 0.58578 0.00000 0.00000 -0.00176 -0.00175 0.58404 D62 1.74682 0.00003 0.00000 0.00167 0.00176 1.74858 D63 -0.09184 -0.00001 0.00000 0.00182 0.00183 -0.09000 D64 -2.80332 -0.00002 0.00000 0.00168 0.00164 -2.80168 D65 1.21649 0.00003 0.00000 -0.00051 -0.00044 1.21605 D66 -0.95940 0.00002 0.00000 -0.00031 -0.00028 -0.95968 D67 -2.95937 0.00002 0.00000 -0.00006 -0.00004 -2.95941 D68 -0.55504 0.00000 0.00000 0.00243 0.00246 -0.55258 D69 -2.73093 -0.00001 0.00000 0.00262 0.00263 -2.72830 D70 1.55229 -0.00001 0.00000 0.00287 0.00286 1.55515 D71 3.00419 -0.00001 0.00000 0.00212 0.00216 3.00635 D72 0.82830 -0.00002 0.00000 0.00231 0.00232 0.83062 D73 -1.17167 -0.00002 0.00000 0.00256 0.00256 -1.16911 D74 0.00016 0.00000 0.00000 -0.00182 -0.00182 -0.00166 D75 2.16867 0.00003 0.00000 -0.00213 -0.00212 2.16655 D76 -2.09630 0.00002 0.00000 -0.00219 -0.00217 -2.09846 D77 2.09664 -0.00002 0.00000 -0.00166 -0.00168 2.09496 D78 -2.01804 0.00000 0.00000 -0.00197 -0.00198 -2.02002 D79 0.00018 0.00000 0.00000 -0.00203 -0.00203 -0.00185 D80 -2.16835 -0.00003 0.00000 -0.00151 -0.00153 -2.16988 D81 0.00016 0.00000 0.00000 -0.00183 -0.00183 -0.00166 D82 2.01838 0.00000 0.00000 -0.00188 -0.00188 2.01650 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301394 0.001800 NO RMS Displacement 0.039380 0.001200 NO Predicted change in Energy=-9.025420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554291 0.000686 0.197067 2 6 0 -0.712875 -0.691278 -0.909922 3 6 0 -0.712072 0.691024 -0.909982 4 1 0 -2.708073 0.001065 1.281937 5 1 0 -0.368152 -1.344222 -1.699602 6 1 0 -0.367815 1.342865 -1.700844 7 1 0 -3.526649 0.000503 -0.323634 8 8 0 -1.803194 -1.147059 -0.179269 9 8 0 -1.803067 1.147787 -0.180398 10 6 0 1.093381 1.366052 0.356530 11 1 0 0.957082 2.445059 0.302363 12 6 0 0.757993 0.705422 1.524681 13 1 0 0.286180 1.245826 2.341705 14 6 0 0.758652 -0.705876 1.524758 15 1 0 0.287316 -1.246569 2.341878 16 6 0 1.094982 -1.366592 0.357078 17 1 0 0.958984 -2.445628 0.302877 18 6 0 2.116755 0.779032 -0.593931 19 6 0 2.116736 -0.778880 -0.594554 20 1 0 3.109287 1.139433 -0.290424 21 1 0 1.962566 1.172701 -1.607651 22 1 0 1.960853 -1.171814 -1.608315 23 1 0 3.109860 -1.139477 -0.293157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.257223 0.000000 3 C 2.257410 1.382302 0.000000 4 H 1.095715 3.043748 3.043777 0.000000 5 H 3.191447 1.081094 2.209979 4.021766 0.000000 6 H 3.191268 2.209606 1.081143 4.021718 2.687087 7 H 1.103000 2.956285 2.956767 1.802200 3.698334 8 O 1.422355 1.389384 2.258991 2.066910 2.099912 9 O 1.422202 2.258956 1.389675 2.066985 3.252241 10 C 3.898098 3.016465 2.306377 4.143745 3.702613 11 H 4.279695 3.754330 2.707858 4.512875 4.485840 12 C 3.637367 3.168834 2.844096 3.545230 3.983120 13 H 3.770693 3.914532 3.446416 3.411465 4.844446 14 C 3.638350 2.844868 3.168962 3.546394 3.474719 15 H 3.772345 3.447163 3.915052 3.413565 4.095453 16 C 3.900288 2.308611 3.017394 4.145972 2.524122 17 H 4.282377 2.709934 3.755269 4.515770 2.642784 18 C 4.801060 3.204444 2.847787 5.234795 3.450432 19 C 4.801342 2.848478 3.203477 5.235295 2.777663 20 H 5.797457 4.283013 3.897140 6.132690 4.499656 21 H 5.003262 3.334550 2.805787 5.615810 3.431560 22 H 5.002069 2.804904 3.332020 5.614987 2.337161 23 H 5.798526 3.898023 4.282332 6.134339 3.757204 6 7 8 9 10 6 H 0.000000 7 H 3.698226 0.000000 8 O 3.251957 2.075581 0.000000 9 O 2.099943 2.075455 2.294846 0.000000 10 C 2.523572 4.865391 3.872073 2.953869 0.000000 11 H 2.642540 5.145053 4.555700 3.087782 1.088930 12 C 3.475311 4.719251 3.590934 3.108377 1.383291 13 H 4.096257 4.815862 4.055452 3.276518 2.146380 14 C 3.983814 4.720099 3.108280 3.592496 2.402017 15 H 4.845406 4.817309 3.276631 4.057649 3.378925 16 C 3.703508 4.867422 2.955552 3.874231 2.732644 17 H 4.486421 5.147522 3.090045 4.557973 3.814426 18 C 2.777813 5.703260 4.387228 3.958787 1.515012 19 C 3.449444 5.703387 3.959024 4.387303 2.559794 20 H 3.757779 6.733046 5.419674 4.913593 2.129268 21 H 2.338443 5.757971 4.647850 4.027117 2.156589 22 H 3.428537 5.756510 4.026268 4.646137 3.324739 23 H 4.498647 6.733776 4.914380 5.420438 3.281152 11 12 13 14 15 11 H 0.000000 12 C 2.135424 0.000000 13 H 2.459103 1.087277 0.000000 14 C 3.385560 1.411298 2.167895 0.000000 15 H 4.270401 2.167859 2.492395 1.087286 0.000000 16 C 3.814537 2.402103 3.378998 1.383164 2.146197 17 H 4.890688 3.385605 4.270400 2.135384 2.458944 18 C 2.218970 2.517970 3.490968 2.922027 4.008601 19 C 3.541615 2.922412 4.008987 2.518175 3.491152 20 H 2.586125 3.001926 3.861263 3.496503 4.537129 21 H 2.505603 3.388341 4.291041 3.845835 4.925252 22 H 4.211890 3.845329 4.924649 3.387999 4.290727 23 H 4.223505 3.498495 4.539310 3.003499 3.862853 16 17 18 19 20 16 C 0.000000 17 H 1.088923 0.000000 18 C 2.559714 3.541629 0.000000 19 C 1.514922 2.218969 1.557912 0.000000 20 H 3.279762 4.222378 1.098693 2.181187 0.000000 21 H 3.325788 4.213027 1.098352 2.204269 1.746758 22 H 2.156488 2.505793 2.204332 1.098367 2.897861 23 H 2.129347 2.586031 2.181147 1.098712 2.278912 21 22 23 21 H 0.000000 22 H 2.344515 0.000000 23 H 2.896609 1.746684 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.552218 0.000387 0.276187 2 6 0 0.756213 0.690837 -0.903940 3 6 0 0.755855 -0.691464 -0.902931 4 1 0 2.662593 0.000911 1.366328 5 1 0 0.443064 1.343042 -1.707265 6 1 0 0.443634 -1.344045 -1.706379 7 1 0 3.544576 0.000504 -0.205305 8 8 0 1.816367 1.147573 -0.130730 9 8 0 1.817018 -1.147273 -0.130036 10 6 0 -1.098476 -1.366133 0.291076 11 1 0 -0.959780 -2.445135 0.243249 12 6 0 -0.810173 -0.704471 1.471152 13 1 0 -0.371161 -1.244069 2.306779 14 6 0 -0.811286 0.706826 1.470078 15 1 0 -0.373099 1.248324 2.304921 16 6 0 -1.100971 1.366509 0.289383 17 1 0 -0.963263 2.445551 0.239792 18 6 0 -2.083301 -0.780217 -0.699926 19 6 0 -2.083754 0.777693 -0.701789 20 1 0 -3.087037 -1.140728 -0.435974 21 1 0 -1.888664 -1.174625 -1.706373 22 1 0 -1.887674 1.169889 -1.708836 23 1 0 -3.088228 1.138178 -0.440542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399866 0.9974998 0.9284008 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5648336473 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000408 0.000519 -0.000156 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424770 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052566 -0.000021495 0.000166782 2 6 0.000182034 -0.000038995 -0.000563376 3 6 0.000064253 0.000042150 -0.000619721 4 1 0.000088868 0.000003161 -0.000217352 5 1 0.000186139 0.000019908 0.000072814 6 1 0.000202227 -0.000015136 0.000090551 7 1 0.000222656 -0.000003621 -0.000314441 8 8 -0.000226552 -0.000461193 0.000787579 9 8 -0.000139729 0.000478706 0.000791307 10 6 0.000041807 0.000041861 0.000165044 11 1 -0.000044461 -0.000014694 -0.000017796 12 6 0.000103450 0.000194398 -0.000158034 13 1 -0.000137278 -0.000004971 -0.000062813 14 6 0.000111755 -0.000181065 -0.000117196 15 1 -0.000130971 0.000003726 -0.000060962 16 6 -0.000002590 -0.000059730 0.000119434 17 1 -0.000027238 0.000010700 -0.000007065 18 6 -0.000225131 -0.000069000 -0.000067812 19 6 -0.000188873 0.000075464 -0.000065285 20 1 -0.000003861 0.000023591 0.000033771 21 1 -0.000007837 -0.000021200 0.000004884 22 1 -0.000008213 0.000021778 0.000006860 23 1 -0.000007887 -0.000024342 0.000032828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791307 RMS 0.000214134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465337 RMS 0.000106996 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12667 0.14567 0.18628 0.18991 Eigenvalues --- 0.23389 0.25508 0.25892 0.25955 0.28656 Eigenvalues --- 0.29606 0.29902 0.30413 0.31512 0.31906 Eigenvalues --- 0.32029 0.32720 0.33947 0.35271 0.35272 Eigenvalues --- 0.35966 0.36058 0.37397 0.38793 0.39098 Eigenvalues --- 0.41530 0.41662 0.43836 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 0.56179 0.56170 0.17478 -0.17475 0.15240 D17 R5 D61 D45 D68 1 -0.15230 -0.12434 -0.11767 0.11764 0.11197 RFO step: Lambda0=5.754411374D-09 Lambda=-4.52225624D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05909432 RMS(Int)= 0.03275239 Iteration 2 RMS(Cart)= 0.04438108 RMS(Int)= 0.00458998 Iteration 3 RMS(Cart)= 0.00273844 RMS(Int)= 0.00388832 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00388832 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00388832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07060 -0.00023 0.00000 -0.00723 -0.00723 2.06337 R2 2.08437 -0.00005 0.00000 0.00946 0.00946 2.09383 R3 2.68786 0.00005 0.00000 -0.00641 -0.00690 2.68096 R4 2.68757 0.00008 0.00000 -0.00356 -0.00437 2.68320 R5 2.61217 0.00020 0.00000 0.00171 0.00120 2.61337 R6 2.04297 -0.00001 0.00000 0.00170 0.00170 2.04468 R7 2.62555 0.00047 0.00000 0.00968 0.01014 2.63569 R8 4.36264 -0.00028 0.00000 -0.03918 -0.03954 4.32310 R9 2.04306 -0.00001 0.00000 0.00088 0.00088 2.04394 R10 2.62611 0.00042 0.00000 0.00468 0.00474 2.63085 R11 4.35842 -0.00028 0.00000 -0.00171 -0.00213 4.35629 R12 2.05778 -0.00001 0.00000 0.00006 0.00006 2.05784 R13 2.61404 -0.00017 0.00000 -0.00233 -0.00278 2.61126 R14 2.86296 -0.00011 0.00000 -0.00156 -0.00068 2.86228 R15 2.05466 0.00001 0.00000 -0.00076 -0.00076 2.05389 R16 2.66697 0.00020 0.00000 -0.00036 -0.00132 2.66564 R17 2.05467 0.00001 0.00000 -0.00093 -0.00093 2.05375 R18 2.61380 -0.00014 0.00000 -0.00008 -0.00054 2.61326 R19 2.05777 -0.00001 0.00000 0.00020 0.00020 2.05797 R20 2.86279 -0.00009 0.00000 -0.00005 0.00084 2.86363 R21 2.94403 0.00002 0.00000 -0.00048 0.00182 2.94584 R22 2.07623 0.00001 0.00000 0.00030 0.00030 2.07653 R23 2.07558 -0.00001 0.00000 0.00026 0.00026 2.07585 R24 2.07561 -0.00001 0.00000 0.00010 0.00010 2.07571 R25 2.07626 0.00001 0.00000 -0.00005 -0.00005 2.07622 A1 1.92163 0.00022 0.00000 0.00796 0.00765 1.92928 A2 1.91385 -0.00014 0.00000 -0.00458 0.00145 1.91529 A3 1.91414 -0.00014 0.00000 -0.00736 -0.00132 1.91282 A4 1.91822 -0.00018 0.00000 0.00557 0.01009 1.92832 A5 1.91823 -0.00018 0.00000 0.00553 0.01007 1.92830 A6 1.87726 0.00041 0.00000 -0.00754 -0.02906 1.84820 A7 2.21899 -0.00001 0.00000 0.00038 0.00180 2.22080 A8 1.90554 0.00005 0.00000 -0.00700 -0.01384 1.89169 A9 1.86721 0.00001 0.00000 0.00582 0.00603 1.87324 A10 2.02220 0.00006 0.00000 0.01650 0.02014 2.04234 A11 1.54530 -0.00001 0.00000 0.00437 0.00385 1.54915 A12 1.80283 -0.00018 0.00000 -0.02958 -0.02504 1.77779 A13 2.21822 -0.00001 0.00000 0.00728 0.00858 2.22681 A14 1.90520 0.00006 0.00000 -0.00366 -0.01093 1.89427 A15 1.86827 0.00001 0.00000 -0.00382 -0.00350 1.86477 A16 2.02179 0.00005 0.00000 0.02024 0.02369 2.04547 A17 1.54677 -0.00002 0.00000 -0.00832 -0.00875 1.53802 A18 1.80294 -0.00020 0.00000 -0.03147 -0.02710 1.77584 A19 1.86380 -0.00027 0.00000 -0.01838 -0.04398 1.81982 A20 1.86390 -0.00027 0.00000 -0.01927 -0.04567 1.81823 A21 1.73626 -0.00001 0.00000 0.00058 0.00088 1.73714 A22 1.70536 -0.00004 0.00000 -0.01567 -0.01485 1.69050 A23 1.64172 -0.00005 0.00000 0.00250 0.00126 1.64298 A24 2.07703 0.00001 0.00000 -0.00012 -0.00089 2.07614 A25 2.02337 0.00003 0.00000 0.00041 0.00151 2.02488 A26 2.10426 0.00000 0.00000 0.00523 0.00485 2.10911 A27 2.09718 -0.00003 0.00000 -0.00054 -0.00084 2.09634 A28 2.06862 0.00002 0.00000 0.00108 0.00172 2.07034 A29 2.09115 0.00000 0.00000 -0.00085 -0.00126 2.08989 A30 2.09108 0.00001 0.00000 -0.00022 -0.00063 2.09045 A31 2.06889 0.00001 0.00000 -0.00127 -0.00066 2.06824 A32 2.09706 -0.00003 0.00000 0.00039 0.00009 2.09715 A33 1.70436 -0.00004 0.00000 -0.00710 -0.00629 1.69807 A34 1.73630 0.00000 0.00000 0.00083 0.00111 1.73740 A35 1.64079 -0.00005 0.00000 0.00978 0.00855 1.64933 A36 2.07716 0.00001 0.00000 -0.00142 -0.00211 2.07504 A37 2.10481 -0.00001 0.00000 0.00107 0.00071 2.10552 A38 2.02350 0.00004 0.00000 -0.00095 0.00015 2.02365 A39 1.96894 0.00004 0.00000 -0.00011 -0.00043 1.96852 A40 1.88579 -0.00004 0.00000 0.00131 0.00141 1.88721 A41 1.92338 0.00000 0.00000 -0.00113 -0.00104 1.92234 A42 1.90514 -0.00001 0.00000 0.00044 0.00036 1.90550 A43 1.93697 -0.00001 0.00000 0.00011 0.00037 1.93734 A44 1.83818 0.00002 0.00000 -0.00059 -0.00064 1.83754 A45 1.96894 0.00003 0.00000 -0.00020 -0.00048 1.96845 A46 1.92333 0.00000 0.00000 -0.00109 -0.00100 1.92233 A47 1.88599 -0.00004 0.00000 0.00013 0.00021 1.88620 A48 1.93704 -0.00001 0.00000 -0.00048 -0.00022 1.93682 A49 1.90507 0.00000 0.00000 0.00117 0.00108 1.90615 A50 1.83803 0.00001 0.00000 0.00057 0.00053 1.83856 D1 -2.20407 -0.00013 0.00000 -0.35962 -0.35588 -2.55995 D2 1.96443 -0.00021 0.00000 -0.37010 -0.37289 1.59153 D3 -0.12353 -0.00014 0.00000 -0.37545 -0.37332 -0.49685 D4 2.20319 0.00014 0.00000 0.36733 0.36361 2.56680 D5 -1.96511 0.00022 0.00000 0.37601 0.37877 -1.58634 D6 0.12284 0.00015 0.00000 0.38139 0.37922 0.50205 D7 0.00182 -0.00001 0.00000 -0.01715 -0.01712 -0.01530 D8 2.57212 0.00021 0.00000 0.03370 0.03127 2.60338 D9 -1.77065 0.00001 0.00000 -0.00623 -0.00643 -1.77708 D10 -2.57146 -0.00021 0.00000 -0.04082 -0.03825 -2.60971 D11 -0.00116 0.00001 0.00000 0.01004 0.01014 0.00897 D12 1.93926 -0.00018 0.00000 -0.02990 -0.02756 1.91170 D13 1.77180 -0.00003 0.00000 -0.00627 -0.00604 1.76576 D14 -1.94109 0.00020 0.00000 0.04458 0.04234 -1.89875 D15 -0.00067 0.00000 0.00000 0.00465 0.00465 0.00398 D16 0.07785 0.00006 0.00000 0.22799 0.22442 0.30227 D17 -2.56672 -0.00009 0.00000 0.21207 0.21095 -2.35577 D18 2.06012 0.00000 0.00000 0.21745 0.21414 2.27427 D19 0.99464 0.00000 0.00000 0.00091 -0.00029 0.99435 D20 3.11063 0.00000 0.00000 -0.00232 -0.00395 3.10668 D21 -1.12798 0.00002 0.00000 -0.00097 -0.00167 -1.12965 D22 -3.04428 -0.00002 0.00000 0.00416 0.00440 -3.03989 D23 -0.92830 -0.00002 0.00000 0.00093 0.00074 -0.92756 D24 1.11627 0.00000 0.00000 0.00228 0.00302 1.11929 D25 -1.01526 0.00002 0.00000 0.01967 0.02386 -0.99140 D26 1.10073 0.00002 0.00000 0.01644 0.02020 1.12093 D27 -3.13788 0.00004 0.00000 0.01778 0.02248 -3.11540 D28 -0.07603 -0.00008 0.00000 -0.24379 -0.24000 -0.31603 D29 2.56580 0.00009 0.00000 -0.20294 -0.20134 2.36446 D30 -2.05942 -0.00002 0.00000 -0.22275 -0.21922 -2.27864 D31 -3.10961 0.00001 0.00000 -0.00457 -0.00295 -3.11256 D32 -0.99349 0.00000 0.00000 -0.00890 -0.00771 -1.00120 D33 1.12893 -0.00002 0.00000 -0.00565 -0.00493 1.12399 D34 0.92937 0.00002 0.00000 -0.00842 -0.00815 0.92121 D35 3.04548 0.00002 0.00000 -0.01274 -0.01291 3.03257 D36 -1.11528 0.00000 0.00000 -0.00950 -0.01014 -1.12542 D37 -1.09961 -0.00001 0.00000 -0.02438 -0.02826 -1.12787 D38 1.01651 -0.00002 0.00000 -0.02870 -0.03302 0.98349 D39 3.13893 -0.00004 0.00000 -0.02546 -0.03024 3.10868 D40 -1.74798 0.00005 0.00000 0.00709 0.00633 -1.74165 D41 1.14914 0.00001 0.00000 0.00556 0.00440 1.15355 D42 0.09114 0.00002 0.00000 -0.00185 -0.00192 0.08921 D43 2.98826 -0.00002 0.00000 -0.00338 -0.00385 2.98441 D44 2.80067 0.00014 0.00000 0.01262 0.01299 2.81366 D45 -0.58539 0.00009 0.00000 0.01110 0.01106 -0.57433 D46 -1.21488 -0.00001 0.00000 0.00085 0.00052 -1.21436 D47 2.96061 0.00000 0.00000 -0.00052 -0.00063 2.95998 D48 0.96078 0.00001 0.00000 0.00005 -0.00010 0.96068 D49 -3.00561 0.00002 0.00000 -0.00116 -0.00139 -3.00700 D50 1.16989 0.00003 0.00000 -0.00254 -0.00254 1.16734 D51 -0.82994 0.00003 0.00000 -0.00197 -0.00202 -0.83196 D52 0.55539 -0.00008 0.00000 -0.01504 -0.01529 0.54010 D53 -1.55230 -0.00007 0.00000 -0.01642 -0.01644 -1.56874 D54 2.73106 -0.00007 0.00000 -0.01584 -0.01591 2.71515 D55 -2.89798 0.00005 0.00000 0.00115 0.00153 -2.89645 D56 0.00035 0.00000 0.00000 -0.00384 -0.00384 -0.00349 D57 0.00001 0.00000 0.00000 -0.00033 -0.00033 -0.00033 D58 2.89834 -0.00005 0.00000 -0.00532 -0.00570 2.89264 D59 -1.14890 0.00000 0.00000 -0.00706 -0.00595 -1.15485 D60 -2.98747 0.00001 0.00000 -0.00328 -0.00282 -2.99029 D61 0.58404 -0.00009 0.00000 0.00037 0.00043 0.58446 D62 1.74858 -0.00005 0.00000 -0.01216 -0.01144 1.73713 D63 -0.09000 -0.00003 0.00000 -0.00838 -0.00831 -0.09831 D64 -2.80168 -0.00013 0.00000 -0.00472 -0.00506 -2.80674 D65 1.21605 0.00000 0.00000 -0.00711 -0.00675 1.20929 D66 -0.95968 -0.00001 0.00000 -0.00551 -0.00534 -0.96502 D67 -2.95941 -0.00001 0.00000 -0.00568 -0.00556 -2.96497 D68 -0.55258 0.00008 0.00000 -0.00500 -0.00477 -0.55735 D69 -2.72830 0.00007 0.00000 -0.00339 -0.00335 -2.73165 D70 1.55515 0.00007 0.00000 -0.00357 -0.00357 1.55158 D71 3.00635 -0.00001 0.00000 -0.00132 -0.00107 3.00527 D72 0.83062 -0.00003 0.00000 0.00029 0.00034 0.83096 D73 -1.16911 -0.00002 0.00000 0.00011 0.00012 -1.16899 D74 -0.00166 0.00000 0.00000 0.01143 0.01142 0.00976 D75 2.16655 0.00002 0.00000 0.00948 0.00956 2.17612 D76 -2.09846 0.00003 0.00000 0.01059 0.01072 -2.08774 D77 2.09496 -0.00003 0.00000 0.01331 0.01317 2.10813 D78 -2.02002 -0.00001 0.00000 0.01136 0.01132 -2.00870 D79 -0.00185 0.00000 0.00000 0.01248 0.01247 0.01063 D80 -2.16988 -0.00002 0.00000 0.01292 0.01282 -2.15705 D81 -0.00166 0.00000 0.00000 0.01096 0.01097 0.00930 D82 2.01650 0.00001 0.00000 0.01208 0.01212 2.02863 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.686051 0.001800 NO RMS Displacement 0.100642 0.001200 NO Predicted change in Energy=-4.824152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.609092 -0.004321 0.130356 2 6 0 -0.722783 -0.691549 -0.819874 3 6 0 -0.729058 0.691372 -0.820442 4 1 0 -3.071116 -0.005646 1.119677 5 1 0 -0.415646 -1.345302 -1.625473 6 1 0 -0.417157 1.352204 -1.617873 7 1 0 -3.384703 -0.002403 -0.660908 8 8 0 -1.764174 -1.135872 -0.005376 9 8 0 -1.764311 1.129541 0.000802 10 6 0 1.128764 1.368260 0.364677 11 1 0 0.990327 2.447297 0.316129 12 6 0 0.825068 0.707042 1.539403 13 1 0 0.376700 1.247392 2.369031 14 6 0 0.821075 -0.703550 1.539219 15 1 0 0.370101 -1.242063 2.368525 16 6 0 1.117497 -1.364113 0.361028 17 1 0 0.978223 -2.443148 0.313385 18 6 0 2.111123 0.779207 -0.626360 19 6 0 2.110476 -0.779663 -0.623225 20 1 0 3.116119 1.140273 -0.367342 21 1 0 1.913329 1.170957 -1.633381 22 1 0 1.921700 -1.174744 -1.630596 23 1 0 3.111978 -1.141112 -0.352191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221121 0.000000 3 C 2.218678 1.382935 0.000000 4 H 1.091891 3.122017 3.120117 0.000000 5 H 3.113258 1.081996 2.212316 4.047475 0.000000 6 H 3.114649 2.215206 1.081609 4.047398 2.697517 7 H 1.108005 2.754271 2.749404 1.807991 3.398392 8 O 1.418703 1.394749 2.252691 2.061857 2.118278 9 O 1.419888 2.252701 1.392186 2.061134 3.254000 10 C 3.988790 3.012341 2.305252 4.482927 3.702609 11 H 4.358986 3.752013 2.707647 4.812269 4.486690 12 C 3.779537 3.149300 2.825671 3.983007 3.970885 13 H 3.936166 3.890690 3.421198 3.875361 4.827622 14 C 3.773575 2.819391 3.149082 3.976461 3.457832 15 H 3.926449 3.415165 3.887909 3.863978 4.071865 16 C 3.973627 2.287685 3.005105 4.468273 2.509396 17 H 4.341682 2.691802 3.745075 4.794650 2.628175 18 C 4.844271 3.198686 2.848159 5.524513 3.449105 19 C 4.841834 2.841442 3.204028 5.521386 2.775921 20 H 5.859679 4.277561 3.897717 6.465774 4.498259 21 H 4.994430 3.328635 2.805901 5.814501 3.428665 22 H 4.999891 2.807853 3.341445 5.818849 2.343566 23 H 5.852844 3.889245 4.281450 6.456495 3.755938 6 7 8 9 10 6 H 0.000000 7 H 3.399569 0.000000 8 O 3.256550 2.083408 0.000000 9 O 2.117666 2.084425 2.265422 0.000000 10 C 2.514087 4.827206 3.844047 2.925623 0.000000 11 H 2.630704 5.108475 4.530975 3.069844 1.088964 12 C 3.453657 4.802796 3.533673 3.041493 1.381818 13 H 4.066522 4.989055 3.987617 3.194733 2.144212 14 C 3.965674 4.797993 3.042398 3.522949 2.401378 15 H 4.820930 4.981242 3.194028 3.973202 3.377094 16 C 3.694535 4.813358 2.913824 3.827910 2.732399 17 H 4.481243 5.093290 3.054721 4.514788 3.814725 18 C 2.775540 5.551235 4.367044 3.941453 1.514651 19 C 3.452986 5.550004 3.939737 4.364452 2.559938 20 H 3.754036 6.607010 5.397139 4.894307 2.130120 21 H 2.337575 5.512860 4.636365 4.024587 2.155622 22 H 3.443237 5.520198 4.028463 4.643045 3.328172 23 H 4.502596 6.602941 4.888472 5.390609 3.277802 11 12 13 14 15 11 H 0.000000 12 C 2.133587 0.000000 13 H 2.455752 1.086874 0.000000 14 C 3.384144 1.410598 2.166156 0.000000 15 H 4.267129 2.166437 2.489464 1.086795 0.000000 16 C 3.813795 2.400785 3.376510 1.382875 2.145587 17 H 4.890461 3.383826 4.267036 2.133909 2.456831 18 C 2.219683 2.519856 3.492820 2.924470 4.010740 19 C 3.542653 2.922247 4.008557 2.518831 3.491889 20 H 2.587361 3.012023 3.873452 3.507404 4.549847 21 H 2.506305 3.386161 4.287934 3.843460 4.921329 22 H 4.216203 3.846117 4.924509 3.388381 4.290100 23 H 4.221934 3.496250 4.537813 3.002853 3.863985 16 17 18 19 20 16 C 0.000000 17 H 1.089029 0.000000 18 C 2.560478 3.542620 0.000000 19 C 1.515368 2.219553 1.558874 0.000000 20 H 3.285873 4.227871 1.098852 2.182418 0.000000 21 H 3.322288 4.210235 1.098490 2.205494 1.746568 22 H 2.156193 2.505606 2.205061 1.098418 2.895125 23 H 2.129874 2.586736 2.182775 1.098686 2.281439 21 22 23 21 H 0.000000 22 H 2.345718 0.000000 23 H 2.902391 1.747058 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626226 -0.003122 0.127868 2 6 0 0.762436 0.694024 -0.858872 3 6 0 0.765368 -0.688885 -0.866852 4 1 0 3.066894 -0.008319 1.126873 5 1 0 0.474261 1.352900 -1.667298 6 1 0 0.469067 -1.344603 -1.674390 7 1 0 3.418648 -0.002735 -0.646561 8 8 0 1.787165 1.131290 -0.019792 9 8 0 1.781675 -1.134117 -0.025977 10 6 0 -1.119118 -1.367444 0.274398 11 1 0 -0.982288 -2.446551 0.222945 12 6 0 -0.839124 -0.713359 1.458965 13 1 0 -0.409992 -1.259323 2.295065 14 6 0 -0.831708 0.697199 1.466565 15 1 0 -0.397347 1.230074 2.308289 16 6 0 -1.101150 1.364872 0.285905 17 1 0 -0.958268 2.443791 0.247154 18 6 0 -2.078531 -0.770549 -0.734270 19 6 0 -2.074171 0.788276 -0.722612 20 1 0 -3.089732 -1.130453 -0.498860 21 1 0 -1.860102 -1.157352 -1.738935 22 1 0 -1.862842 1.188314 -1.723527 23 1 0 -3.080385 1.150799 -0.471172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697710 0.9967736 0.9246080 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6473808191 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003026 0.000921 0.001198 Ang= -0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489930885 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001611280 0.000215055 0.003287657 2 6 0.001959550 -0.001574340 -0.000717299 3 6 0.003294773 0.001536690 -0.000366743 4 1 0.000705715 -0.000101756 0.000677587 5 1 0.000018806 -0.000049426 0.000011217 6 1 -0.000102474 -0.000007971 -0.000120234 7 1 0.002266267 0.000075480 0.000292721 8 8 -0.004194317 -0.001985544 -0.001656336 9 8 -0.005221694 0.001859098 -0.001726684 10 6 -0.000223004 0.000297029 -0.000427185 11 1 0.000187492 -0.000001883 -0.000049793 12 6 0.000282222 0.000090757 0.000543981 13 1 -0.000113826 -0.000005288 -0.000034281 14 6 0.000199712 -0.000195016 0.000163842 15 1 -0.000162246 0.000013993 -0.000046756 16 6 0.000115411 -0.000158981 -0.000060938 17 1 0.000046030 0.000034199 -0.000126486 18 6 -0.000047077 -0.000468000 0.000001628 19 6 -0.000350600 0.000421058 -0.000004406 20 1 -0.000124326 -0.000008750 0.000079978 21 1 -0.000038625 -0.000124049 0.000100265 22 1 -0.000018737 0.000120279 0.000084268 23 1 -0.000090332 0.000017365 0.000093998 ------------------------------------------------------------------- Cartesian Forces: Max 0.005221694 RMS 0.001200247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002662907 RMS 0.000559401 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 --- -0.03889 0.00022 0.00189 0.00289 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04079 0.04362 0.04639 0.05188 Eigenvalues --- 0.05189 0.05472 0.07197 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09186 0.09356 Eigenvalues --- 0.09513 0.09998 0.10656 0.10954 0.11802 Eigenvalues --- 0.11869 0.12544 0.14557 0.18548 0.18960 Eigenvalues --- 0.22671 0.25197 0.25516 0.25889 0.28331 Eigenvalues --- 0.28657 0.29880 0.30408 0.31508 0.31776 Eigenvalues --- 0.31909 0.32733 0.33952 0.35264 0.35269 Eigenvalues --- 0.35965 0.36057 0.36913 0.38790 0.39040 Eigenvalues --- 0.41431 0.41516 0.43833 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 0.56233 0.56141 -0.17508 0.17472 -0.15568 D29 R5 D45 D61 D68 1 0.15494 -0.12353 0.11776 -0.11776 0.11203 RFO step: Lambda0=9.853847513D-06 Lambda=-1.71995332D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05532870 RMS(Int)= 0.00370331 Iteration 2 RMS(Cart)= 0.00445103 RMS(Int)= 0.00122988 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00122986 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06337 0.00032 0.00000 0.00361 0.00361 2.06698 R2 2.09383 -0.00179 0.00000 -0.00758 -0.00758 2.08624 R3 2.68096 -0.00028 0.00000 0.00411 0.00402 2.68498 R4 2.68320 -0.00059 0.00000 0.00161 0.00138 2.68458 R5 2.61337 0.00205 0.00000 0.00147 0.00127 2.61464 R6 2.04468 0.00003 0.00000 -0.00110 -0.00110 2.04358 R7 2.63569 0.00209 0.00000 -0.00146 -0.00131 2.63438 R8 4.32310 -0.00022 0.00000 0.02590 0.02580 4.34890 R9 2.04394 0.00005 0.00000 -0.00051 -0.00051 2.04343 R10 2.63085 0.00266 0.00000 0.00341 0.00339 2.63424 R11 4.35629 -0.00020 0.00000 -0.00024 -0.00037 4.35592 R12 2.05784 -0.00002 0.00000 -0.00013 -0.00013 2.05772 R13 2.61126 0.00056 0.00000 0.00181 0.00165 2.61290 R14 2.86228 -0.00015 0.00000 -0.00056 -0.00028 2.86200 R15 2.05389 0.00002 0.00000 0.00040 0.00040 2.05429 R16 2.66564 0.00053 0.00000 0.00267 0.00231 2.66796 R17 2.05375 0.00002 0.00000 0.00053 0.00053 2.05428 R18 2.61326 0.00030 0.00000 -0.00004 -0.00022 2.61304 R19 2.05797 -0.00003 0.00000 -0.00026 -0.00026 2.05770 R20 2.86363 -0.00025 0.00000 -0.00183 -0.00153 2.86210 R21 2.94584 -0.00023 0.00000 -0.00342 -0.00268 2.94317 R22 2.07653 -0.00010 0.00000 -0.00024 -0.00024 2.07629 R23 2.07585 -0.00013 0.00000 -0.00034 -0.00034 2.07550 R24 2.07571 -0.00012 0.00000 -0.00032 -0.00032 2.07539 R25 2.07622 -0.00006 0.00000 0.00008 0.00008 2.07630 A1 1.92928 0.00120 0.00000 0.00288 0.00272 1.93200 A2 1.91529 -0.00018 0.00000 -0.00254 -0.00094 1.91435 A3 1.91282 -0.00007 0.00000 0.00037 0.00198 1.91480 A4 1.92832 -0.00161 0.00000 -0.01545 -0.01380 1.91451 A5 1.92830 -0.00168 0.00000 -0.01583 -0.01417 1.91413 A6 1.84820 0.00237 0.00000 0.03162 0.02492 1.87312 A7 2.22080 -0.00020 0.00000 -0.00086 -0.00035 2.22044 A8 1.89169 0.00000 0.00000 0.01201 0.00985 1.90154 A9 1.87324 -0.00014 0.00000 -0.00438 -0.00433 1.86891 A10 2.04234 0.00005 0.00000 -0.01227 -0.01110 2.03124 A11 1.54915 0.00029 0.00000 -0.00177 -0.00200 1.54715 A12 1.77779 0.00016 0.00000 0.00741 0.00886 1.78666 A13 2.22681 -0.00023 0.00000 -0.00564 -0.00519 2.22162 A14 1.89427 -0.00017 0.00000 0.00948 0.00715 1.90142 A15 1.86477 -0.00009 0.00000 0.00264 0.00275 1.86752 A16 2.04547 0.00012 0.00000 -0.01507 -0.01391 2.03156 A17 1.53802 0.00033 0.00000 0.00681 0.00663 1.54465 A18 1.77584 0.00034 0.00000 0.01122 0.01253 1.78837 A19 1.81982 -0.00053 0.00000 0.03651 0.02835 1.84816 A20 1.81823 -0.00057 0.00000 0.03863 0.03009 1.84832 A21 1.73714 -0.00002 0.00000 -0.00068 -0.00059 1.73656 A22 1.69050 0.00018 0.00000 0.00716 0.00743 1.69793 A23 1.64298 -0.00013 0.00000 -0.00098 -0.00139 1.64159 A24 2.07614 0.00013 0.00000 0.00183 0.00157 2.07771 A25 2.02488 0.00013 0.00000 -0.00183 -0.00147 2.02341 A26 2.10911 -0.00028 0.00000 -0.00235 -0.00246 2.10665 A27 2.09634 0.00000 0.00000 0.00017 0.00007 2.09642 A28 2.07034 -0.00004 0.00000 -0.00125 -0.00104 2.06930 A29 2.08989 0.00003 0.00000 0.00036 0.00022 2.09010 A30 2.09045 -0.00002 0.00000 -0.00023 -0.00036 2.09008 A31 2.06824 0.00006 0.00000 0.00047 0.00067 2.06890 A32 2.09715 -0.00003 0.00000 -0.00032 -0.00041 2.09674 A33 1.69807 0.00020 0.00000 0.00138 0.00166 1.69973 A34 1.73740 -0.00010 0.00000 -0.00184 -0.00176 1.73564 A35 1.64933 -0.00013 0.00000 -0.00451 -0.00492 1.64441 A36 2.07504 0.00012 0.00000 0.00272 0.00248 2.07753 A37 2.10552 -0.00023 0.00000 -0.00025 -0.00036 2.10516 A38 2.02365 0.00012 0.00000 -0.00046 -0.00011 2.02353 A39 1.96852 0.00022 0.00000 0.00109 0.00099 1.96950 A40 1.88721 -0.00013 0.00000 -0.00127 -0.00123 1.88597 A41 1.92234 -0.00004 0.00000 0.00022 0.00025 1.92258 A42 1.90550 -0.00006 0.00000 0.00007 0.00005 1.90555 A43 1.93734 -0.00008 0.00000 -0.00073 -0.00064 1.93671 A44 1.83754 0.00008 0.00000 0.00055 0.00053 1.83807 A45 1.96845 0.00029 0.00000 0.00122 0.00113 1.96958 A46 1.92233 -0.00004 0.00000 0.00079 0.00082 1.92315 A47 1.88620 -0.00016 0.00000 -0.00110 -0.00107 1.88513 A48 1.93682 -0.00010 0.00000 -0.00037 -0.00029 1.93653 A49 1.90615 -0.00009 0.00000 -0.00061 -0.00064 1.90551 A50 1.83856 0.00009 0.00000 -0.00007 -0.00008 1.83847 D1 -2.55995 0.00022 0.00000 0.18520 0.18622 -2.37373 D2 1.59153 -0.00011 0.00000 0.19346 0.19242 1.78395 D3 -0.49685 0.00137 0.00000 0.20203 0.20231 -0.29453 D4 2.56680 -0.00042 0.00000 -0.19194 -0.19293 2.37388 D5 -1.58634 -0.00007 0.00000 -0.19845 -0.19743 -1.78377 D6 0.50205 -0.00150 0.00000 -0.20677 -0.20709 0.29497 D7 -0.01530 0.00010 0.00000 0.01324 0.01327 -0.00203 D8 2.60338 -0.00043 0.00000 -0.01368 -0.01436 2.58903 D9 -1.77708 -0.00016 0.00000 0.00447 0.00446 -1.77262 D10 -2.60971 0.00038 0.00000 0.01858 0.01934 -2.59037 D11 0.00897 -0.00016 0.00000 -0.00835 -0.00829 0.00069 D12 1.91170 0.00012 0.00000 0.00980 0.01053 1.92223 D13 1.76576 0.00027 0.00000 0.00674 0.00678 1.77253 D14 -1.89875 -0.00027 0.00000 -0.02018 -0.02085 -1.91960 D15 0.00398 0.00001 0.00000 -0.00204 -0.00204 0.00194 D16 0.30227 -0.00124 0.00000 -0.11895 -0.11981 0.18246 D17 -2.35577 -0.00091 0.00000 -0.11730 -0.11740 -2.47317 D18 2.27427 -0.00133 0.00000 -0.11608 -0.11688 2.15739 D19 0.99435 -0.00003 0.00000 0.00064 0.00026 0.99461 D20 3.10668 0.00012 0.00000 0.00340 0.00286 3.10954 D21 -1.12965 0.00020 0.00000 0.00156 0.00132 -1.12833 D22 -3.03989 -0.00018 0.00000 -0.00194 -0.00183 -3.04171 D23 -0.92756 -0.00002 0.00000 0.00081 0.00077 -0.92678 D24 1.11929 0.00005 0.00000 -0.00102 -0.00076 1.11853 D25 -0.99140 -0.00005 0.00000 -0.01430 -0.01293 -1.00433 D26 1.12093 0.00011 0.00000 -0.01154 -0.01033 1.11060 D27 -3.11540 0.00018 0.00000 -0.01338 -0.01186 -3.12726 D28 -0.31603 0.00146 0.00000 0.13147 0.13245 -0.18358 D29 2.36446 0.00088 0.00000 0.10995 0.11029 2.47476 D30 -2.27864 0.00146 0.00000 0.12005 0.12094 -2.15770 D31 -3.11256 -0.00011 0.00000 -0.00069 -0.00015 -3.11271 D32 -1.00120 0.00007 0.00000 0.00297 0.00335 -0.99785 D33 1.12399 -0.00021 0.00000 0.00153 0.00177 1.12577 D34 0.92121 0.00004 0.00000 0.00231 0.00238 0.92360 D35 3.03257 0.00022 0.00000 0.00597 0.00588 3.03846 D36 -1.12542 -0.00006 0.00000 0.00453 0.00430 -1.12111 D37 -1.12787 -0.00018 0.00000 0.01547 0.01419 -1.11368 D38 0.98349 0.00000 0.00000 0.01912 0.01769 1.00118 D39 3.10868 -0.00028 0.00000 0.01769 0.01611 3.12480 D40 -1.74165 0.00000 0.00000 0.00161 0.00136 -1.74028 D41 1.15355 -0.00002 0.00000 -0.00161 -0.00199 1.15156 D42 0.08921 0.00013 0.00000 0.00564 0.00562 0.09483 D43 2.98441 0.00010 0.00000 0.00242 0.00227 2.98668 D44 2.81366 0.00010 0.00000 -0.00119 -0.00108 2.81259 D45 -0.57433 0.00007 0.00000 -0.00441 -0.00443 -0.57875 D46 -1.21436 -0.00010 0.00000 -0.00236 -0.00248 -1.21684 D47 2.95998 -0.00008 0.00000 -0.00227 -0.00231 2.95767 D48 0.96068 -0.00008 0.00000 -0.00234 -0.00240 0.95829 D49 -3.00700 -0.00004 0.00000 -0.00075 -0.00083 -3.00783 D50 1.16734 -0.00002 0.00000 -0.00067 -0.00067 1.16668 D51 -0.83196 -0.00002 0.00000 -0.00074 -0.00075 -0.83271 D52 0.54010 -0.00002 0.00000 0.00504 0.00496 0.54507 D53 -1.56874 0.00001 0.00000 0.00513 0.00512 -1.56361 D54 2.71515 0.00001 0.00000 0.00506 0.00504 2.72019 D55 -2.89645 0.00004 0.00000 0.00413 0.00425 -2.89220 D56 -0.00349 0.00004 0.00000 0.00371 0.00371 0.00022 D57 -0.00033 0.00001 0.00000 0.00090 0.00089 0.00057 D58 2.89264 0.00001 0.00000 0.00048 0.00035 2.89299 D59 -1.15485 -0.00005 0.00000 0.00155 0.00190 -1.15295 D60 -2.99029 -0.00008 0.00000 0.00211 0.00226 -2.98803 D61 0.58446 -0.00013 0.00000 -0.00300 -0.00298 0.58148 D62 1.73713 -0.00005 0.00000 0.00114 0.00136 1.73850 D63 -0.09831 -0.00008 0.00000 0.00170 0.00173 -0.09659 D64 -2.80674 -0.00013 0.00000 -0.00341 -0.00352 -2.81026 D65 1.20929 0.00015 0.00000 0.00166 0.00179 1.21109 D66 -0.96502 0.00011 0.00000 0.00065 0.00072 -0.96430 D67 -2.96497 0.00011 0.00000 0.00092 0.00097 -2.96400 D68 -0.55735 0.00004 0.00000 0.00289 0.00296 -0.55439 D69 -2.73165 0.00000 0.00000 0.00187 0.00188 -2.72978 D70 1.55158 0.00000 0.00000 0.00214 0.00213 1.55371 D71 3.00527 0.00000 0.00000 -0.00284 -0.00275 3.00252 D72 0.83096 -0.00005 0.00000 -0.00385 -0.00383 0.82713 D73 -1.16899 -0.00004 0.00000 -0.00358 -0.00358 -1.17256 D74 0.00976 -0.00002 0.00000 -0.00390 -0.00390 0.00586 D75 2.17612 0.00006 0.00000 -0.00223 -0.00220 2.17392 D76 -2.08774 0.00006 0.00000 -0.00289 -0.00284 -2.09058 D77 2.10813 -0.00008 0.00000 -0.00474 -0.00479 2.10334 D78 -2.00870 0.00000 0.00000 -0.00307 -0.00308 -2.01178 D79 0.01063 -0.00001 0.00000 -0.00373 -0.00373 0.00690 D80 -2.15705 -0.00007 0.00000 -0.00445 -0.00448 -2.16153 D81 0.00930 0.00002 0.00000 -0.00277 -0.00277 0.00653 D82 2.02863 0.00001 0.00000 -0.00343 -0.00342 2.02521 Item Value Threshold Converged? Maximum Force 0.002663 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.360561 0.001800 NO RMS Displacement 0.055246 0.001200 NO Predicted change in Energy=-1.132240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581101 -0.001421 0.174235 2 6 0 -0.716446 -0.690938 -0.871951 3 6 0 -0.717638 0.692670 -0.870852 4 1 0 -2.880315 -0.003032 1.226311 5 1 0 -0.388444 -1.344178 -1.668915 6 1 0 -0.389463 1.348701 -1.665345 7 1 0 -3.467736 -0.000960 -0.483546 8 8 0 -1.783390 -1.145182 -0.098209 9 8 0 -1.784816 1.143674 -0.095669 10 6 0 1.111128 1.367245 0.359532 11 1 0 0.974990 2.446313 0.306865 12 6 0 0.788238 0.706267 1.530292 13 1 0 0.322493 1.246194 2.350848 14 6 0 0.786119 -0.705554 1.529834 15 1 0 0.318287 -1.244594 2.349776 16 6 0 1.107367 -1.366291 0.358401 17 1 0 0.969250 -2.445076 0.305208 18 6 0 2.115232 0.778287 -0.609295 19 6 0 2.116318 -0.779168 -0.606581 20 1 0 3.113482 1.140445 -0.327275 21 1 0 1.939767 1.169376 -1.620503 22 1 0 1.948003 -1.173823 -1.617556 23 1 0 3.113116 -1.138895 -0.316414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246525 0.000000 3 C 2.246434 1.383609 0.000000 4 H 1.093799 3.091642 3.091807 0.000000 5 H 3.163533 1.081416 2.212244 4.048510 0.000000 6 H 3.163884 2.212808 1.081339 4.048852 2.692882 7 H 1.103991 2.862957 2.862546 1.807949 3.562495 8 O 1.420830 1.394053 2.260643 2.064487 2.110116 9 O 1.420620 2.260493 1.393981 2.064627 3.257970 10 C 3.942099 3.015409 2.305055 4.308200 3.703394 11 H 4.319118 3.754051 2.706892 4.659190 4.486700 12 C 3.700292 3.160225 2.834314 3.748839 3.977918 13 H 3.837323 3.901064 3.430395 3.617061 4.834661 14 C 3.697516 2.833105 3.159051 3.745451 3.466905 15 H 3.832090 3.428809 3.898536 3.610361 4.081576 16 C 3.937205 2.301339 3.013474 4.302714 2.519513 17 H 4.312029 2.702642 3.751554 4.650931 2.636753 18 C 4.824666 3.200938 2.846206 5.379163 3.449064 19 C 4.824967 2.846534 3.204286 5.378496 2.778780 20 H 5.829549 4.280068 3.895312 6.296568 4.498536 21 H 5.003010 3.328148 2.801968 5.719448 3.426494 22 H 5.009773 2.808628 3.338713 5.724595 2.343212 23 H 5.827409 3.895488 4.282138 6.292170 3.759298 6 7 8 9 10 6 H 0.000000 7 H 3.562864 0.000000 8 O 3.258589 2.072378 0.000000 9 O 2.110196 2.071921 2.288858 0.000000 10 C 2.520365 4.852707 3.860058 2.940015 0.000000 11 H 2.637441 5.133392 4.546601 3.078219 1.088896 12 C 3.465804 4.761200 3.562745 3.075009 1.382689 13 H 4.080097 4.894386 4.018868 3.230589 2.145213 14 C 3.976320 4.758722 3.073462 3.559721 2.402443 15 H 4.831903 4.889613 3.227935 4.013362 3.378072 16 C 3.702328 4.848151 2.934937 3.856271 2.733539 17 H 4.485747 5.126663 3.070748 4.541443 3.815347 18 C 2.777428 5.638490 4.377236 3.950657 1.514503 19 C 3.453657 5.639362 3.949700 4.379178 2.559466 20 H 3.755585 6.681291 5.408873 4.903771 2.128981 21 H 2.336553 5.648314 4.640739 4.024712 2.155536 22 H 3.439354 5.656131 4.028961 4.649825 3.326599 23 H 4.502866 6.680602 4.901369 5.408196 3.278047 11 12 13 14 15 11 H 0.000000 12 C 2.135278 0.000000 13 H 2.458435 1.087084 0.000000 14 C 3.386088 1.411823 2.167564 0.000000 15 H 4.269372 2.167549 2.490792 1.087077 0.000000 16 C 3.815249 2.402222 3.378010 1.382761 2.145468 17 H 4.891392 3.385935 4.269475 2.135224 2.458693 18 C 2.218515 2.518716 3.492176 2.923046 4.009633 19 C 3.541290 2.921735 4.008277 2.517760 3.491358 20 H 2.584680 3.007628 3.869514 3.503310 4.546221 21 H 2.505217 3.386444 4.288718 3.843292 4.921338 22 H 4.213731 3.845613 4.924124 3.387523 4.289605 23 H 4.220636 3.495712 4.537677 3.001888 3.864041 16 17 18 19 20 16 C 0.000000 17 H 1.088890 0.000000 18 C 2.559579 3.541138 0.000000 19 C 1.514558 2.218642 1.557458 0.000000 20 H 3.283044 4.225367 1.098725 2.181115 0.000000 21 H 3.322433 4.208863 1.098308 2.203641 1.746677 22 H 2.155950 2.504209 2.203472 1.098250 2.894651 23 H 2.128407 2.586249 2.181087 1.098729 2.279366 21 22 23 21 H 0.000000 22 H 2.343215 0.000000 23 H 2.899225 1.746905 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.589240 -0.000184 0.210708 2 6 0 0.756452 0.691486 -0.889001 3 6 0 0.756912 -0.692123 -0.889410 4 1 0 2.857438 0.000108 1.271117 5 1 0 0.452320 1.345779 -1.694522 6 1 0 0.451872 -1.347103 -1.693927 7 1 0 3.494804 -0.000399 -0.420759 8 8 0 1.800449 1.144305 -0.083763 9 8 0 1.800643 -1.144553 -0.083734 10 6 0 -1.107530 -1.367066 0.286000 11 1 0 -0.970450 -2.446148 0.236149 12 6 0 -0.818817 -0.707550 1.466471 13 1 0 -0.377637 -1.248630 2.299744 14 6 0 -0.815971 0.704269 1.467650 15 1 0 -0.372142 1.242155 2.301575 16 6 0 -1.102354 1.366467 0.288029 17 1 0 -0.962190 2.445235 0.240116 18 6 0 -2.082458 -0.776503 -0.711231 19 6 0 -2.082836 0.780949 -0.706813 20 1 0 -3.088741 -1.138433 -0.459044 21 1 0 -1.877579 -1.166573 -1.717288 22 1 0 -1.884713 1.176625 -1.711970 23 1 0 -3.087542 1.140893 -0.445635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522521 0.9973023 0.9259739 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8385471800 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002149 -0.001350 -0.000833 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490576903 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280705 -0.000105687 -0.001221167 2 6 -0.000812435 0.000328179 0.000288373 3 6 -0.000956803 -0.000337183 0.000374450 4 1 0.000227635 0.000027872 -0.000128433 5 1 0.000091205 -0.000012758 0.000067746 6 1 0.000056126 0.000004744 0.000043943 7 1 -0.000600048 -0.000027849 0.000271011 8 8 0.000827192 0.000200159 0.000142614 9 8 0.001035535 -0.000068456 0.000148347 10 6 -0.000076469 -0.000102542 0.000098731 11 1 -0.000027933 0.000006683 0.000053263 12 6 -0.000033542 -0.000078362 -0.000136494 13 1 0.000013965 -0.000005108 0.000014247 14 6 -0.000083324 0.000093365 -0.000089817 15 1 0.000010348 0.000006218 0.000009933 16 6 0.000004186 0.000074899 0.000115913 17 1 -0.000034360 -0.000007592 0.000037873 18 6 0.000030935 0.000073192 -0.000002476 19 6 0.000035406 -0.000067173 -0.000005285 20 1 0.000007458 0.000006187 -0.000010656 21 1 0.000008749 0.000017964 -0.000018770 22 1 -0.000013770 -0.000020142 -0.000018178 23 1 0.000009239 -0.000006611 -0.000035169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221167 RMS 0.000296938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958547 RMS 0.000150036 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00189 0.00406 0.00443 Eigenvalues --- 0.01344 0.01442 0.01497 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11802 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23123 0.25513 0.25778 0.25890 0.28658 Eigenvalues --- 0.29150 0.29885 0.30412 0.31510 0.31910 Eigenvalues --- 0.31961 0.32746 0.33963 0.35269 0.35270 Eigenvalues --- 0.35966 0.36058 0.37264 0.38792 0.39082 Eigenvalues --- 0.41524 0.41588 0.43836 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.56239 0.56137 0.17449 -0.17442 -0.15658 D29 R5 D61 D45 D68 1 0.15619 -0.12389 -0.11775 0.11756 0.11209 RFO step: Lambda0=5.692546899D-07 Lambda=-2.09370950D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00532159 RMS(Int)= 0.00001864 Iteration 2 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06698 -0.00019 0.00000 -0.00044 -0.00044 2.06654 R2 2.08624 0.00032 0.00000 0.00096 0.00096 2.08720 R3 2.68498 -0.00022 0.00000 -0.00003 -0.00003 2.68495 R4 2.68458 -0.00009 0.00000 -0.00058 -0.00058 2.68400 R5 2.61464 -0.00031 0.00000 -0.00041 -0.00042 2.61422 R6 2.04358 -0.00001 0.00000 -0.00026 -0.00026 2.04332 R7 2.63438 -0.00087 0.00000 -0.00411 -0.00411 2.63027 R8 4.34890 -0.00003 0.00000 0.00926 0.00926 4.35816 R9 2.04343 -0.00001 0.00000 0.00030 0.00030 2.04373 R10 2.63424 -0.00096 0.00000 -0.00141 -0.00141 2.63283 R11 4.35592 -0.00004 0.00000 -0.01581 -0.01581 4.34011 R12 2.05772 0.00001 0.00000 0.00008 0.00008 2.05779 R13 2.61290 -0.00012 0.00000 0.00068 0.00068 2.61359 R14 2.86200 0.00002 0.00000 0.00067 0.00067 2.86267 R15 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R16 2.66796 -0.00015 0.00000 -0.00074 -0.00074 2.66722 R17 2.05428 0.00000 0.00000 0.00005 0.00005 2.05433 R18 2.61304 -0.00008 0.00000 -0.00048 -0.00047 2.61257 R19 2.05770 0.00001 0.00000 0.00005 0.00005 2.05775 R20 2.86210 0.00002 0.00000 -0.00024 -0.00024 2.86186 R21 2.94317 0.00002 0.00000 0.00037 0.00036 2.94353 R22 2.07629 0.00001 0.00000 -0.00008 -0.00008 2.07621 R23 2.07550 0.00002 0.00000 -0.00004 -0.00004 2.07546 R24 2.07539 0.00003 0.00000 0.00023 0.00023 2.07563 R25 2.07630 0.00000 0.00000 0.00006 0.00006 2.07636 A1 1.93200 -0.00020 0.00000 -0.00232 -0.00232 1.92968 A2 1.91435 -0.00025 0.00000 -0.00298 -0.00298 1.91137 A3 1.91480 -0.00029 0.00000 -0.00216 -0.00216 1.91264 A4 1.91451 0.00034 0.00000 0.00360 0.00359 1.91810 A5 1.91413 0.00039 0.00000 0.00394 0.00394 1.91806 A6 1.87312 0.00002 0.00000 0.00000 0.00000 1.87312 A7 2.22044 0.00002 0.00000 0.00212 0.00210 2.22254 A8 1.90154 0.00011 0.00000 0.00092 0.00091 1.90245 A9 1.86891 0.00002 0.00000 -0.00289 -0.00290 1.86601 A10 2.03124 -0.00004 0.00000 0.00190 0.00189 2.03313 A11 1.54715 -0.00001 0.00000 -0.00511 -0.00510 1.54205 A12 1.78666 -0.00023 0.00000 -0.00077 -0.00077 1.78589 A13 2.22162 0.00000 0.00000 -0.00257 -0.00258 2.21903 A14 1.90142 0.00016 0.00000 -0.00023 -0.00023 1.90120 A15 1.86752 0.00000 0.00000 0.00310 0.00309 1.87061 A16 2.03156 -0.00006 0.00000 -0.00025 -0.00025 2.03131 A17 1.54465 0.00001 0.00000 0.00404 0.00405 1.54870 A18 1.78837 -0.00025 0.00000 -0.00201 -0.00201 1.78637 A19 1.84816 -0.00019 0.00000 -0.00090 -0.00091 1.84726 A20 1.84832 -0.00022 0.00000 -0.00059 -0.00059 1.84773 A21 1.73656 0.00001 0.00000 -0.00060 -0.00060 1.73595 A22 1.69793 -0.00006 0.00000 0.00329 0.00330 1.70123 A23 1.64159 0.00005 0.00000 0.00440 0.00440 1.64599 A24 2.07771 -0.00002 0.00000 -0.00089 -0.00089 2.07682 A25 2.02341 -0.00002 0.00000 0.00003 0.00002 2.02343 A26 2.10665 0.00005 0.00000 -0.00207 -0.00210 2.10455 A27 2.09642 0.00000 0.00000 0.00066 0.00066 2.09708 A28 2.06930 0.00001 0.00000 -0.00100 -0.00101 2.06829 A29 2.09010 -0.00001 0.00000 0.00035 0.00035 2.09045 A30 2.09008 -0.00001 0.00000 0.00005 0.00005 2.09014 A31 2.06890 0.00000 0.00000 0.00063 0.00062 2.06953 A32 2.09674 0.00001 0.00000 -0.00027 -0.00027 2.09647 A33 1.69973 -0.00007 0.00000 -0.00291 -0.00291 1.69682 A34 1.73564 0.00001 0.00000 0.00037 0.00037 1.73601 A35 1.64441 0.00004 0.00000 -0.00292 -0.00292 1.64149 A36 2.07753 -0.00002 0.00000 -0.00023 -0.00023 2.07730 A37 2.10516 0.00006 0.00000 0.00216 0.00215 2.10731 A38 2.02353 -0.00003 0.00000 0.00038 0.00038 2.02391 A39 1.96950 -0.00004 0.00000 -0.00027 -0.00030 1.96920 A40 1.88597 0.00002 0.00000 -0.00062 -0.00061 1.88536 A41 1.92258 0.00001 0.00000 0.00039 0.00040 1.92298 A42 1.90555 0.00001 0.00000 0.00015 0.00016 1.90571 A43 1.93671 0.00002 0.00000 -0.00016 -0.00015 1.93655 A44 1.83807 -0.00001 0.00000 0.00055 0.00055 1.83861 A45 1.96958 -0.00006 0.00000 -0.00046 -0.00049 1.96910 A46 1.92315 0.00001 0.00000 -0.00052 -0.00051 1.92264 A47 1.88513 0.00003 0.00000 0.00137 0.00138 1.88651 A48 1.93653 0.00003 0.00000 0.00036 0.00036 1.93690 A49 1.90551 0.00001 0.00000 -0.00011 -0.00010 1.90540 A50 1.83847 -0.00002 0.00000 -0.00061 -0.00062 1.83786 D1 -2.37373 0.00018 0.00000 0.00017 0.00016 -2.37357 D2 1.78395 0.00036 0.00000 0.00265 0.00265 1.78661 D3 -0.29453 -0.00030 0.00000 -0.00408 -0.00408 -0.29861 D4 2.37388 -0.00014 0.00000 -0.00442 -0.00442 2.36946 D5 -1.78377 -0.00033 0.00000 -0.00615 -0.00616 -1.78992 D6 0.29497 0.00031 0.00000 0.00035 0.00035 0.29532 D7 -0.00203 0.00001 0.00000 0.00978 0.00978 0.00775 D8 2.58903 0.00020 0.00000 0.00389 0.00390 2.59293 D9 -1.77262 -0.00001 0.00000 0.00296 0.00297 -1.76965 D10 -2.59037 -0.00018 0.00000 -0.00035 -0.00036 -2.59073 D11 0.00069 0.00002 0.00000 -0.00624 -0.00624 -0.00556 D12 1.92223 -0.00020 0.00000 -0.00717 -0.00717 1.91505 D13 1.77253 0.00002 0.00000 0.00150 0.00149 1.77403 D14 -1.91960 0.00022 0.00000 -0.00438 -0.00439 -1.92398 D15 0.00194 0.00000 0.00000 -0.00532 -0.00532 -0.00338 D16 0.18246 0.00018 0.00000 0.00627 0.00627 0.18873 D17 -2.47317 0.00001 0.00000 -0.00275 -0.00275 -2.47592 D18 2.15739 0.00014 0.00000 0.00301 0.00300 2.16039 D19 0.99461 0.00001 0.00000 0.00462 0.00461 0.99922 D20 3.10954 -0.00003 0.00000 0.00368 0.00367 3.11321 D21 -1.12833 -0.00004 0.00000 0.00347 0.00347 -1.12486 D22 -3.04171 0.00003 0.00000 0.00434 0.00434 -3.03737 D23 -0.92678 0.00000 0.00000 0.00340 0.00341 -0.92338 D24 1.11853 -0.00002 0.00000 0.00319 0.00320 1.12173 D25 -1.00433 -0.00002 0.00000 0.00504 0.00504 -0.99929 D26 1.11060 -0.00006 0.00000 0.00410 0.00410 1.11470 D27 -3.12726 -0.00008 0.00000 0.00389 0.00389 -3.12337 D28 -0.18358 -0.00020 0.00000 0.00353 0.00352 -0.18006 D29 2.47476 -0.00002 0.00000 -0.00247 -0.00248 2.47228 D30 -2.15770 -0.00015 0.00000 0.00107 0.00107 -2.15663 D31 -3.11271 0.00001 0.00000 0.00462 0.00462 -3.10809 D32 -0.99785 -0.00003 0.00000 0.00443 0.00444 -0.99341 D33 1.12577 0.00003 0.00000 0.00370 0.00371 1.12948 D34 0.92360 0.00001 0.00000 0.00520 0.00520 0.92879 D35 3.03846 -0.00003 0.00000 0.00502 0.00501 3.04347 D36 -1.12111 0.00002 0.00000 0.00429 0.00428 -1.11683 D37 -1.11368 0.00009 0.00000 0.00467 0.00467 -1.10901 D38 1.00118 0.00005 0.00000 0.00449 0.00449 1.00567 D39 3.12480 0.00010 0.00000 0.00376 0.00376 3.12855 D40 -1.74028 0.00002 0.00000 0.00098 0.00098 -1.73930 D41 1.15156 0.00003 0.00000 0.00107 0.00107 1.15264 D42 0.09483 -0.00002 0.00000 0.00203 0.00203 0.09686 D43 2.98668 -0.00001 0.00000 0.00212 0.00212 2.98880 D44 2.81259 -0.00001 0.00000 -0.00581 -0.00580 2.80678 D45 -0.57875 0.00000 0.00000 -0.00572 -0.00571 -0.58446 D46 -1.21684 0.00002 0.00000 0.00671 0.00671 -1.21012 D47 2.95767 0.00002 0.00000 0.00711 0.00711 2.96478 D48 0.95829 0.00002 0.00000 0.00659 0.00659 0.96488 D49 -3.00783 -0.00001 0.00000 0.00512 0.00512 -3.00271 D50 1.16668 -0.00001 0.00000 0.00552 0.00552 1.17220 D51 -0.83271 -0.00001 0.00000 0.00500 0.00500 -0.82770 D52 0.54507 -0.00001 0.00000 0.01292 0.01292 0.55798 D53 -1.56361 -0.00001 0.00000 0.01332 0.01332 -1.55030 D54 2.72019 -0.00001 0.00000 0.01280 0.01280 2.73299 D55 -2.89220 -0.00001 0.00000 -0.00066 -0.00066 -2.89287 D56 0.00022 0.00001 0.00000 0.00112 0.00112 0.00134 D57 0.00057 0.00000 0.00000 -0.00052 -0.00052 0.00005 D58 2.89299 0.00002 0.00000 0.00126 0.00126 2.89425 D59 -1.15295 -0.00002 0.00000 0.00142 0.00142 -1.15153 D60 -2.98803 0.00001 0.00000 0.00282 0.00282 -2.98521 D61 0.58148 0.00000 0.00000 -0.00336 -0.00337 0.57811 D62 1.73850 -0.00001 0.00000 0.00326 0.00326 1.74176 D63 -0.09659 0.00002 0.00000 0.00466 0.00466 -0.09192 D64 -2.81026 0.00001 0.00000 -0.00152 -0.00153 -2.81179 D65 1.21109 -0.00002 0.00000 0.00597 0.00597 1.21706 D66 -0.96430 -0.00002 0.00000 0.00625 0.00624 -0.95806 D67 -2.96400 -0.00002 0.00000 0.00649 0.00648 -2.95751 D68 -0.55439 0.00002 0.00000 0.01080 0.01080 -0.54359 D69 -2.72978 0.00002 0.00000 0.01107 0.01107 -2.71870 D70 1.55371 0.00002 0.00000 0.01131 0.01131 1.56502 D71 3.00252 0.00000 0.00000 0.00495 0.00495 3.00747 D72 0.82713 0.00000 0.00000 0.00522 0.00522 0.83236 D73 -1.17256 0.00000 0.00000 0.00547 0.00546 -1.16710 D74 0.00586 -0.00001 0.00000 -0.01447 -0.01446 -0.00861 D75 2.17392 -0.00002 0.00000 -0.01522 -0.01523 2.15869 D76 -2.09058 -0.00002 0.00000 -0.01583 -0.01583 -2.10641 D77 2.10334 0.00000 0.00000 -0.01531 -0.01532 2.08803 D78 -2.01178 -0.00001 0.00000 -0.01607 -0.01608 -2.02786 D79 0.00690 -0.00001 0.00000 -0.01668 -0.01668 -0.00978 D80 -2.16153 0.00000 0.00000 -0.01465 -0.01464 -2.17617 D81 0.00653 -0.00001 0.00000 -0.01541 -0.01541 -0.00888 D82 2.02521 -0.00001 0.00000 -0.01601 -0.01601 2.00921 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.025841 0.001800 NO RMS Displacement 0.005321 0.001200 NO Predicted change in Energy=-1.023561D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579021 0.002830 0.173196 2 6 0 -0.718570 -0.692517 -0.871240 3 6 0 -0.715052 0.690867 -0.872110 4 1 0 -2.874270 0.004985 1.226149 5 1 0 -0.388664 -1.349733 -1.663954 6 1 0 -0.387040 1.342520 -1.670477 7 1 0 -3.470012 0.001159 -0.479531 8 8 0 -1.781783 -1.142525 -0.093810 9 8 0 -1.781760 1.146063 -0.100078 10 6 0 1.104023 1.365329 0.357054 11 1 0 0.965668 2.444155 0.304358 12 6 0 0.783913 0.704889 1.529307 13 1 0 0.316764 1.243883 2.349663 14 6 0 0.787073 -0.706540 1.529680 15 1 0 0.322205 -1.246905 2.350472 16 6 0 1.111369 -1.367397 0.359451 17 1 0 0.974549 -2.446397 0.306790 18 6 0 2.115804 0.779324 -0.606113 19 6 0 2.115117 -0.778321 -0.609559 20 1 0 3.111754 1.139365 -0.313601 21 1 0 1.949322 1.174444 -1.617251 22 1 0 1.939322 -1.169200 -1.620863 23 1 0 3.113729 -1.140218 -0.328344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244021 0.000000 3 C 2.245092 1.383388 0.000000 4 H 1.093566 3.087490 3.087935 0.000000 5 H 3.162628 1.081280 2.213051 4.045516 0.000000 6 H 3.162069 2.211349 1.081496 4.045461 2.692262 7 H 1.104500 2.864447 2.866988 1.806729 3.566858 8 O 1.420816 1.391879 2.259423 2.062183 2.109282 9 O 1.420312 2.259522 1.393234 2.062648 3.258132 10 C 3.931288 3.010861 2.296689 4.293330 3.699210 11 H 4.306052 3.749319 2.698687 4.641591 4.483531 12 C 3.693406 3.157979 2.830883 3.736853 3.974082 13 H 3.829202 3.898176 3.427870 3.602756 4.830486 14 C 3.697816 2.834003 3.158753 3.742169 3.463431 15 H 3.836598 3.430742 3.900756 3.612310 4.078177 16 C 3.940963 2.306239 3.014797 4.303477 2.518845 17 H 4.317918 2.707490 3.753263 4.654879 2.635309 18 C 4.821997 3.204729 2.844702 5.371929 3.453155 19 C 4.822637 2.847037 3.199578 5.373767 2.776180 20 H 5.823538 4.282305 3.893267 6.284117 4.502442 21 H 5.008420 3.340618 2.808554 5.720105 3.440906 22 H 5.000772 2.802418 3.326587 5.714442 2.335373 23 H 5.827992 3.896368 4.278798 6.291587 3.754265 6 7 8 9 10 6 H 0.000000 7 H 3.566836 0.000000 8 O 3.256783 2.075310 0.000000 9 O 2.109500 2.074845 2.288597 0.000000 10 C 2.516877 4.845888 3.849739 2.929982 0.000000 11 H 2.635030 5.124252 4.535559 3.065448 1.088937 12 C 3.466456 4.756737 3.553906 3.071191 1.383051 13 H 4.082474 4.887574 4.008667 3.227167 2.145930 14 C 3.977208 4.760309 3.069988 3.561903 2.401697 15 H 4.834892 4.893618 3.226791 4.019722 3.377680 16 C 3.702632 4.854471 2.937063 3.859902 2.732737 17 H 4.485465 5.134487 3.075375 4.546268 3.814256 18 C 2.777461 5.641180 4.375746 3.947351 1.514857 19 C 3.447361 5.640759 3.947717 4.375897 2.559665 20 H 3.758183 6.681518 5.403890 4.898174 2.128807 21 H 2.343004 5.660405 4.648695 4.027852 2.156118 22 H 3.423909 5.650953 4.022340 4.638930 3.321704 23 H 4.496741 6.683655 4.901127 5.407864 3.284273 11 12 13 14 15 11 H 0.000000 12 C 2.135083 0.000000 13 H 2.458658 1.087072 0.000000 14 C 3.385289 1.411433 2.167420 0.000000 15 H 4.269022 2.167254 2.490794 1.087105 0.000000 16 C 3.814733 2.402116 3.378035 1.382511 2.145102 17 H 4.890560 3.385483 4.268978 2.134880 2.457838 18 C 2.218880 2.517835 3.491271 2.921460 4.007992 19 C 3.541303 2.923485 4.010035 2.518967 3.492261 20 H 2.586510 3.000653 3.862106 3.494164 4.535763 21 H 2.504460 3.388139 4.290276 3.846049 4.924761 22 H 4.208421 3.843273 4.921457 3.386392 4.288660 23 H 4.226370 3.504758 4.547380 3.008929 3.870406 16 17 18 19 20 16 C 0.000000 17 H 1.088915 0.000000 18 C 2.559222 3.541346 0.000000 19 C 1.514431 2.218799 1.557649 0.000000 20 H 3.276948 4.220215 1.098684 2.181375 0.000000 21 H 3.327231 4.214571 1.098288 2.203684 1.746992 22 H 2.155558 2.505567 2.203999 1.098374 2.900517 23 H 2.129346 2.585650 2.181204 1.098761 2.279631 21 22 23 21 H 0.000000 22 H 2.343668 0.000000 23 H 2.893921 1.746618 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587352 0.001590 0.209266 2 6 0 0.757192 0.690531 -0.891418 3 6 0 0.755549 -0.692850 -0.887406 4 1 0 2.851802 0.003611 1.270373 5 1 0 0.449642 1.344444 -1.695768 6 1 0 0.451805 -1.347815 -1.692636 7 1 0 3.496978 0.002219 -0.417233 8 8 0 1.796702 1.144837 -0.084975 9 8 0 1.799919 -1.143757 -0.082996 10 6 0 -1.097662 -1.365550 0.290670 11 1 0 -0.956389 -2.444355 0.245913 12 6 0 -0.812722 -0.700478 1.469364 13 1 0 -0.368952 -1.235873 2.304915 14 6 0 -0.817777 0.710937 1.464560 15 1 0 -0.377741 1.254892 2.296593 16 6 0 -1.108725 1.367154 0.283008 17 1 0 -0.971871 2.446156 0.230468 18 6 0 -2.081735 -0.784437 -0.703664 19 6 0 -2.083028 0.773186 -0.712700 20 1 0 -3.085302 -1.144867 -0.438991 21 1 0 -1.885338 -1.182916 -1.708093 22 1 0 -1.878367 1.160713 -1.719855 23 1 0 -3.089892 1.134643 -0.461998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529558 0.9986142 0.9271066 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0842331606 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002141 -0.000181 -0.000839 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584304 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128866 -0.000068094 0.000136597 2 6 0.000411205 0.000045271 -0.000016514 3 6 -0.000175145 -0.000004952 -0.000280454 4 1 -0.000030569 0.000030573 0.000029882 5 1 -0.000016860 0.000025298 -0.000047676 6 1 0.000045222 0.000006904 0.000029126 7 1 0.000026091 -0.000022961 -0.000030334 8 8 -0.000261335 0.000049512 0.000069091 9 8 0.000200251 -0.000036282 0.000107646 10 6 0.000099869 -0.000032376 0.000099917 11 1 -0.000027853 -0.000006020 -0.000009854 12 6 -0.000031873 0.000045192 -0.000083987 13 1 -0.000038527 -0.000006941 -0.000020125 14 6 0.000039877 0.000006402 0.000083658 15 1 -0.000002255 -0.000001740 -0.000005894 16 6 -0.000112573 -0.000061093 -0.000077062 17 1 0.000048228 -0.000009971 0.000035955 18 6 -0.000101346 0.000026092 -0.000010069 19 6 0.000069737 0.000015204 -0.000011326 20 1 0.000006906 0.000002557 -0.000005359 21 1 -0.000005671 -0.000002498 -0.000005121 22 1 -0.000000671 0.000007153 0.000008295 23 1 -0.000013841 -0.000007231 0.000003608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411205 RMS 0.000088933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289760 RMS 0.000036976 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 -0.00009 0.00254 0.00401 0.00470 Eigenvalues --- 0.01344 0.01445 0.01500 0.01603 0.02304 Eigenvalues --- 0.02371 0.02528 0.02838 0.03216 0.03503 Eigenvalues --- 0.03608 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05189 0.05474 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09193 0.09441 Eigenvalues --- 0.09551 0.10146 0.10659 0.10958 0.11803 Eigenvalues --- 0.11868 0.12632 0.14564 0.18600 0.18981 Eigenvalues --- 0.23121 0.25514 0.25791 0.25892 0.28658 Eigenvalues --- 0.29169 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31967 0.32751 0.33969 0.35269 0.35270 Eigenvalues --- 0.35966 0.36059 0.37326 0.38792 0.39094 Eigenvalues --- 0.41528 0.41592 0.43837 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.56288 -0.56105 -0.17466 0.17421 0.15648 D29 R5 D61 D45 D68 1 -0.15624 0.12376 0.11809 -0.11704 -0.11229 RFO step: Lambda0=7.101270197D-10 Lambda=-8.74243504D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.201 Iteration 1 RMS(Cart)= 0.12794723 RMS(Int)= 0.08711176 Iteration 2 RMS(Cart)= 0.06783778 RMS(Int)= 0.02168554 Iteration 3 RMS(Cart)= 0.01762021 RMS(Int)= 0.00589962 Iteration 4 RMS(Cart)= 0.00044534 RMS(Int)= 0.00588225 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00588225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06654 0.00004 0.00000 0.00199 0.00199 2.06853 R2 2.08720 0.00000 0.00000 0.00034 0.00034 2.08755 R3 2.68495 -0.00001 0.00000 -0.00467 -0.00208 2.68287 R4 2.68400 0.00009 0.00000 0.00557 0.00872 2.69272 R5 2.61422 -0.00006 0.00000 -0.00208 -0.00726 2.60696 R6 2.04332 0.00001 0.00000 0.00185 0.00185 2.04518 R7 2.63027 0.00029 0.00000 0.02175 0.02027 2.65054 R8 4.35816 -0.00002 0.00000 -0.03616 -0.03633 4.32183 R9 2.04373 0.00000 0.00000 -0.00159 -0.00159 2.04214 R10 2.63283 0.00001 0.00000 0.00674 0.00592 2.63875 R11 4.34011 -0.00004 0.00000 0.01339 0.01252 4.35263 R12 2.05779 0.00000 0.00000 -0.00199 -0.00199 2.05580 R13 2.61359 -0.00006 0.00000 -0.00938 -0.00954 2.60405 R14 2.86267 -0.00004 0.00000 -0.00306 -0.00194 2.86073 R15 2.05427 0.00000 0.00000 0.00070 0.00070 2.05497 R16 2.66722 0.00001 0.00000 0.00089 0.00081 2.66803 R17 2.05433 0.00000 0.00000 -0.00132 -0.00132 2.05301 R18 2.61257 0.00004 0.00000 0.00836 0.00850 2.62107 R19 2.05775 0.00000 0.00000 0.00196 0.00196 2.05971 R20 2.86186 0.00004 0.00000 0.00185 0.00215 2.86401 R21 2.94353 0.00003 0.00000 0.00067 0.00234 2.94587 R22 2.07621 0.00001 0.00000 0.00262 0.00262 2.07883 R23 2.07546 0.00000 0.00000 -0.00538 -0.00538 2.07008 R24 2.07563 -0.00001 0.00000 0.00458 0.00458 2.08020 R25 2.07636 -0.00001 0.00000 -0.00253 -0.00253 2.07383 A1 1.92968 0.00001 0.00000 0.00483 0.00484 1.93452 A2 1.91137 0.00006 0.00000 0.01175 0.01086 1.92223 A3 1.91264 0.00003 0.00000 0.00080 -0.00007 1.91257 A4 1.91810 -0.00001 0.00000 -0.00484 -0.00431 1.91379 A5 1.91806 0.00001 0.00000 -0.00298 -0.00247 1.91560 A6 1.87312 -0.00010 0.00000 -0.00993 -0.00930 1.86382 A7 2.22254 -0.00002 0.00000 -0.00750 -0.01121 2.21133 A8 1.90245 -0.00005 0.00000 -0.02125 -0.01800 1.88445 A9 1.86601 0.00002 0.00000 0.01173 -0.00010 1.86591 A10 2.03313 0.00005 0.00000 0.00060 -0.00006 2.03306 A11 1.54205 0.00002 0.00000 -0.00747 -0.00181 1.54025 A12 1.78589 0.00001 0.00000 0.05586 0.06146 1.84735 A13 2.21903 0.00002 0.00000 0.01638 0.01251 2.23154 A14 1.90120 0.00000 0.00000 0.01216 0.01317 1.91437 A15 1.87061 0.00000 0.00000 -0.00997 -0.01998 1.85063 A16 2.03131 0.00002 0.00000 0.00810 0.00852 2.03984 A17 1.54870 0.00000 0.00000 0.02433 0.02826 1.57696 A18 1.78637 -0.00008 0.00000 -0.09193 -0.08593 1.70043 A19 1.84726 0.00005 0.00000 0.01043 0.00625 1.85350 A20 1.84773 0.00010 0.00000 -0.00135 -0.00414 1.84359 A21 1.73595 -0.00001 0.00000 -0.04196 -0.04048 1.69548 A22 1.70123 -0.00001 0.00000 0.00781 0.01257 1.71380 A23 1.64599 -0.00001 0.00000 0.06779 0.06105 1.70704 A24 2.07682 -0.00001 0.00000 0.00937 0.00960 2.08642 A25 2.02343 0.00000 0.00000 0.02081 0.02980 2.05324 A26 2.10455 0.00002 0.00000 -0.04473 -0.05385 2.05070 A27 2.09708 -0.00001 0.00000 0.00979 0.01340 2.11048 A28 2.06829 0.00002 0.00000 -0.00343 -0.01116 2.05714 A29 2.09045 -0.00001 0.00000 -0.00112 0.00273 2.09319 A30 2.09014 0.00001 0.00000 -0.00027 0.00301 2.09315 A31 2.06953 -0.00002 0.00000 0.00374 -0.00344 2.06608 A32 2.09647 0.00000 0.00000 -0.01398 -0.01100 2.08547 A33 1.69682 -0.00002 0.00000 -0.02195 -0.01683 1.67999 A34 1.73601 0.00004 0.00000 0.05028 0.05299 1.78900 A35 1.64149 -0.00001 0.00000 -0.06418 -0.07157 1.56992 A36 2.07730 -0.00001 0.00000 -0.01348 -0.01328 2.06402 A37 2.10731 -0.00001 0.00000 0.04768 0.03705 2.14435 A38 2.02391 0.00001 0.00000 -0.01868 -0.00874 2.01517 A39 1.96920 0.00001 0.00000 0.00667 -0.02699 1.94221 A40 1.88536 -0.00001 0.00000 -0.03349 -0.02570 1.85966 A41 1.92298 0.00000 0.00000 0.02431 0.03707 1.96005 A42 1.90571 -0.00001 0.00000 -0.00577 0.00306 1.90877 A43 1.93655 0.00000 0.00000 -0.00415 0.00629 1.94284 A44 1.83861 0.00000 0.00000 0.01145 0.00662 1.84524 A45 1.96910 -0.00002 0.00000 -0.00841 -0.03975 1.92935 A46 1.92264 0.00000 0.00000 -0.02469 -0.01645 1.90618 A47 1.88651 0.00000 0.00000 0.03482 0.04608 1.93260 A48 1.93690 0.00000 0.00000 0.00317 0.01000 1.94689 A49 1.90540 0.00001 0.00000 0.00759 0.01897 1.92438 A50 1.83786 0.00000 0.00000 -0.01125 -0.01591 1.82195 D1 -2.37357 0.00003 0.00000 -0.04163 -0.04212 -2.41569 D2 1.78661 -0.00001 0.00000 -0.05210 -0.05238 1.73422 D3 -0.29861 0.00005 0.00000 -0.03991 -0.04163 -0.34024 D4 2.36946 0.00004 0.00000 0.02218 0.02271 2.39217 D5 -1.78992 0.00008 0.00000 0.02679 0.02709 -1.76283 D6 0.29532 0.00001 0.00000 0.01342 0.01514 0.31045 D7 0.00775 -0.00005 0.00000 -0.17005 -0.16990 -0.16215 D8 2.59293 0.00004 0.00000 -0.09709 -0.09531 2.49762 D9 -1.76965 -0.00005 0.00000 -0.20210 -0.19691 -1.96656 D10 -2.59073 -0.00001 0.00000 -0.11345 -0.11512 -2.70586 D11 -0.00556 0.00007 0.00000 -0.04049 -0.04053 -0.04609 D12 1.91505 -0.00001 0.00000 -0.14550 -0.14213 1.77292 D13 1.77403 -0.00001 0.00000 -0.17368 -0.17751 1.59652 D14 -1.92398 0.00008 0.00000 -0.10072 -0.10292 -2.02690 D15 -0.00338 -0.00001 0.00000 -0.20574 -0.20452 -0.20789 D16 0.18873 -0.00006 0.00000 0.04986 0.05102 0.23976 D17 -2.47592 0.00000 0.00000 0.10142 0.10258 -2.37333 D18 2.16039 -0.00005 0.00000 0.08098 0.07252 2.23291 D19 0.99922 0.00000 0.00000 0.17815 0.18095 1.18017 D20 3.11321 -0.00001 0.00000 0.17063 0.17548 -2.99449 D21 -1.12486 0.00001 0.00000 0.14538 0.15692 -0.96794 D22 -3.03737 -0.00001 0.00000 0.16984 0.16833 -2.86904 D23 -0.92338 -0.00002 0.00000 0.16232 0.16286 -0.76052 D24 1.12173 0.00000 0.00000 0.13708 0.14430 1.26604 D25 -0.99929 0.00004 0.00000 0.17309 0.17357 -0.82572 D26 1.11470 0.00004 0.00000 0.16557 0.16810 1.28280 D27 -3.12337 0.00006 0.00000 0.14033 0.14954 -2.97383 D28 -0.18006 -0.00006 0.00000 0.01546 0.01479 -0.16527 D29 2.47228 0.00002 0.00000 0.08239 0.08141 2.55369 D30 -2.15663 -0.00002 0.00000 0.06495 0.07102 -2.08561 D31 -3.10809 0.00002 0.00000 0.17233 0.16662 -2.94147 D32 -0.99341 0.00000 0.00000 0.17360 0.16971 -0.82370 D33 1.12948 0.00002 0.00000 0.14276 0.13036 1.25983 D34 0.92879 0.00000 0.00000 0.14779 0.14721 1.07600 D35 3.04347 -0.00002 0.00000 0.14905 0.15030 -3.08942 D36 -1.11683 0.00000 0.00000 0.11822 0.11095 -1.00588 D37 -1.10901 -0.00001 0.00000 0.14165 0.13997 -0.96904 D38 1.00567 -0.00003 0.00000 0.14291 0.14306 1.14873 D39 3.12855 -0.00001 0.00000 0.11208 0.10371 -3.05093 D40 -1.73930 0.00002 0.00000 0.03304 0.02879 -1.71051 D41 1.15264 0.00002 0.00000 0.05636 0.05256 1.20519 D42 0.09686 0.00000 0.00000 -0.00898 -0.00859 0.08828 D43 2.98880 -0.00001 0.00000 0.01435 0.01518 3.00398 D44 2.80678 0.00003 0.00000 -0.04173 -0.03662 2.77016 D45 -0.58446 0.00003 0.00000 -0.01841 -0.01286 -0.59732 D46 -1.21012 -0.00001 0.00000 0.29502 0.29673 -0.91339 D47 2.96478 0.00000 0.00000 0.32096 0.32560 -2.99280 D48 0.96488 0.00000 0.00000 0.31309 0.31300 1.27788 D49 -3.00271 0.00001 0.00000 0.30350 0.30337 -2.69934 D50 1.17220 0.00001 0.00000 0.32944 0.33224 1.50444 D51 -0.82770 0.00001 0.00000 0.32157 0.31964 -0.50806 D52 0.55798 -0.00002 0.00000 0.33737 0.33512 0.89310 D53 -1.55030 -0.00002 0.00000 0.36331 0.36399 -1.18631 D54 2.73299 -0.00002 0.00000 0.35544 0.35139 3.08438 D55 -2.89287 -0.00001 0.00000 -0.08058 -0.08095 -2.97381 D56 0.00134 -0.00003 0.00000 -0.12975 -0.12942 -0.12808 D57 0.00005 -0.00001 0.00000 -0.05574 -0.05583 -0.05579 D58 2.89425 -0.00003 0.00000 -0.10491 -0.10430 2.78995 D59 -1.15153 0.00003 0.00000 0.05042 0.05427 -1.09726 D60 -2.98521 0.00000 0.00000 0.00835 0.00598 -2.97923 D61 0.57811 0.00000 0.00000 -0.02863 -0.03476 0.54335 D62 1.74176 0.00001 0.00000 0.00307 0.00805 1.74980 D63 -0.09192 -0.00002 0.00000 -0.03899 -0.04024 -0.13216 D64 -2.81179 -0.00001 0.00000 -0.07597 -0.08098 -2.89276 D65 1.21706 -0.00003 0.00000 0.28992 0.28404 1.50109 D66 -0.95806 -0.00002 0.00000 0.31085 0.31077 -0.64728 D67 -2.95751 -0.00002 0.00000 0.31798 0.31333 -2.64418 D68 -0.54359 0.00000 0.00000 0.34663 0.34436 -0.19923 D69 -2.71870 0.00001 0.00000 0.36756 0.37110 -2.34761 D70 1.56502 0.00001 0.00000 0.37469 0.37366 1.93868 D71 3.00747 0.00001 0.00000 0.31016 0.30611 -2.96960 D72 0.83236 0.00002 0.00000 0.33109 0.33285 1.16521 D73 -1.16710 0.00002 0.00000 0.33822 0.33541 -0.83169 D74 -0.00861 0.00001 0.00000 -0.46212 -0.45688 -0.46549 D75 2.15869 0.00001 0.00000 -0.49854 -0.49963 1.65907 D76 -2.10641 0.00001 0.00000 -0.50589 -0.50178 -2.60819 D77 2.08803 0.00001 0.00000 -0.50408 -0.50367 1.58435 D78 -2.02786 0.00000 0.00000 -0.54050 -0.54642 -2.57428 D79 -0.00978 0.00001 0.00000 -0.54785 -0.54858 -0.55836 D80 -2.17617 0.00000 0.00000 -0.49597 -0.49013 -2.66630 D81 -0.00888 0.00000 0.00000 -0.53239 -0.53287 -0.54175 D82 2.00921 0.00000 0.00000 -0.53974 -0.53503 1.47418 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.925778 0.001800 NO RMS Displacement 0.188061 0.001200 NO Predicted change in Energy=-2.217999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561873 0.093013 0.173893 2 6 0 -0.718052 -0.803801 -0.769459 3 6 0 -0.685707 0.560354 -0.972395 4 1 0 -2.872329 0.284424 1.205961 5 1 0 -0.475611 -1.571264 -1.492999 6 1 0 -0.288690 1.095016 -1.823472 7 1 0 -3.440301 -0.012831 -0.487532 8 8 0 -1.772499 -1.085370 0.111543 9 8 0 -1.740356 1.163443 -0.284039 10 6 0 1.025783 1.359230 0.345885 11 1 0 0.788467 2.416539 0.249633 12 6 0 0.704627 0.693934 1.509129 13 1 0 0.145123 1.188624 2.299553 14 6 0 0.871092 -0.707837 1.535100 15 1 0 0.484922 -1.284134 2.371182 16 6 0 1.197136 -1.354999 0.352443 17 1 0 1.174262 -2.444603 0.337152 18 6 0 2.181984 0.821808 -0.470243 19 6 0 2.022514 -0.705249 -0.740042 20 1 0 3.091707 0.994220 0.123753 21 1 0 2.326517 1.378002 -1.402846 22 1 0 1.547967 -0.896220 -1.714766 23 1 0 3.007759 -1.182237 -0.818245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.256959 0.000000 3 C 2.247751 1.379546 0.000000 4 H 1.094617 3.118882 3.098820 0.000000 5 H 3.146559 1.082261 2.204306 4.058598 0.000000 6 H 3.187606 2.213775 1.080656 4.063215 2.693177 7 H 1.104681 2.848817 2.855070 1.810766 3.497008 8 O 1.419714 1.402606 2.250433 2.069714 2.119567 9 O 1.424925 2.269535 1.396365 2.067399 3.246504 10 C 3.808433 2.993936 2.303315 4.134031 3.771402 11 H 4.077902 3.698477 2.666826 4.343029 4.531802 12 C 3.579663 3.075579 2.847601 3.613062 3.941682 13 H 3.612011 3.759476 3.433751 3.334446 4.731358 14 C 3.778822 2.800995 3.212391 3.886658 3.424689 15 H 4.000947 3.397277 3.993997 3.884488 3.992113 16 C 4.032216 2.287013 2.994807 4.469535 2.500102 17 H 4.519387 2.738188 3.768841 4.957551 2.614241 18 C 4.842544 3.338015 2.923040 5.352058 3.719629 19 C 4.742268 2.742495 2.998366 5.359652 2.749101 20 H 5.725177 4.306387 3.957099 6.102844 4.682025 21 H 5.294682 3.798795 3.150766 5.918597 4.069180 22 H 4.629946 2.457029 2.768036 5.428037 2.144699 23 H 5.799259 3.745298 4.086817 6.389361 3.569384 6 7 8 9 10 6 H 0.000000 7 H 3.597876 0.000000 8 O 3.271094 2.071424 0.000000 9 O 2.117043 2.077220 2.283567 0.000000 10 C 2.550247 4.745845 3.723086 2.843706 0.000000 11 H 2.684111 4.932314 4.340620 2.872281 1.087881 12 C 3.500539 4.654740 3.354896 3.068197 1.378004 13 H 4.146841 4.697510 3.692657 3.198533 2.149765 14 C 3.984391 4.812710 3.026156 3.691966 2.389755 15 H 4.884051 5.019545 3.200223 4.241780 3.373682 16 C 3.597896 4.900285 2.991565 3.921290 2.719640 17 H 4.397434 5.280892 3.252970 4.679623 3.806740 18 C 2.830212 5.683926 4.428741 3.941591 1.513833 19 C 3.123530 5.512310 3.907917 4.226008 2.536688 20 H 3.902426 6.637390 5.290117 4.852192 2.109649 21 H 2.663891 6.002367 5.016324 4.223414 2.179523 22 H 2.711116 5.212418 3.794295 4.135488 3.099358 23 H 4.130731 6.561582 4.870806 5.322799 3.426730 11 12 13 14 15 11 H 0.000000 12 C 2.135586 0.000000 13 H 2.474639 1.087443 0.000000 14 C 3.379493 1.411860 2.169789 0.000000 15 H 4.276457 2.168907 2.497023 1.086406 0.000000 16 C 3.795007 2.403875 3.371644 1.387011 2.141863 17 H 4.877212 3.382973 4.255642 2.131513 2.441139 18 C 2.236801 2.473227 3.457619 2.842473 3.922845 19 C 3.499699 2.958600 4.043575 2.549912 3.518383 20 H 2.709936 2.776255 3.668005 3.133692 4.127609 21 H 2.484923 3.402657 4.301407 3.885937 4.972095 22 H 3.925567 3.692332 4.735959 3.324948 4.239754 23 H 4.360826 3.773739 4.851426 3.213819 4.067866 16 17 18 19 20 16 C 0.000000 17 H 1.089951 0.000000 18 C 2.526901 3.512383 0.000000 19 C 1.515569 2.214776 1.558887 0.000000 20 H 3.026636 3.943049 1.100069 2.185752 0.000000 21 H 3.438871 4.355180 1.095440 2.207184 1.750231 22 H 2.146373 2.597598 2.214145 1.100796 3.055658 23 H 2.163033 2.508031 2.195269 1.097424 2.373051 21 22 23 21 H 0.000000 22 H 2.423947 0.000000 23 H 2.713056 1.736821 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577339 -0.040267 0.214348 2 6 0 0.752043 0.737426 -0.861455 3 6 0 0.740719 -0.640149 -0.934283 4 1 0 2.859628 -0.128523 1.268250 5 1 0 0.522359 1.429309 -1.661350 6 1 0 0.374654 -1.258625 -1.741316 7 1 0 3.473479 0.014395 -0.429287 8 8 0 1.777142 1.115880 0.017890 9 8 0 1.781425 -1.160562 -0.162313 10 6 0 -0.999592 -1.333761 0.405673 11 1 0 -0.747892 -2.392060 0.417310 12 6 0 -0.719908 -0.556660 1.508754 13 1 0 -0.178284 -0.966306 2.358086 14 6 0 -0.902547 0.838816 1.396338 15 1 0 -0.547347 1.497162 2.184178 16 6 0 -1.201059 1.366207 0.148721 17 1 0 -1.189796 2.449648 0.030302 18 6 0 -2.137344 -0.892245 -0.490024 19 6 0 -1.986957 0.604349 -0.899557 20 1 0 -3.062059 -1.020000 0.091984 21 1 0 -2.248430 -1.536413 -1.369054 22 1 0 -1.486295 0.708432 -1.874368 23 1 0 -2.974711 1.058132 -1.050429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9665665 1.0084214 0.9407200 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.2437695497 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999395 0.034222 0.000218 -0.006221 Ang= 3.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486969637 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003817757 0.000838077 -0.003642244 2 6 -0.010765392 -0.002724829 0.001911420 3 6 -0.000060381 0.004139523 0.004930219 4 1 0.000853108 -0.000857003 -0.000643181 5 1 0.001058258 -0.000724103 0.001643762 6 1 -0.001881062 0.000249265 -0.000234465 7 1 -0.000370991 0.000718682 0.000604263 8 8 0.003931034 -0.000873907 -0.001951030 9 8 -0.001930010 -0.000683294 -0.001618141 10 6 0.001885006 0.004457241 -0.001754954 11 1 0.000614947 0.000290868 0.000363984 12 6 -0.001753222 -0.001509761 0.003078607 13 1 0.000228291 -0.000176433 0.000042406 14 6 -0.000675523 -0.000141836 -0.003019206 15 1 0.000546779 -0.000196010 0.000464508 16 6 0.001184790 -0.003508724 0.002229435 17 1 -0.001611089 0.000214021 -0.000526612 18 6 0.000377629 -0.005933151 -0.002745452 19 6 0.001606359 0.006333031 0.000607882 20 1 0.000829695 -0.002148540 -0.001214476 21 1 -0.001900952 -0.000385903 -0.001266816 22 1 0.002561950 0.001408268 -0.000469577 23 1 0.001453019 0.001214520 0.003209668 ------------------------------------------------------------------- Cartesian Forces: Max 0.010765392 RMS 0.002494036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006867906 RMS 0.001334866 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 --- -0.03886 0.00128 0.00275 0.00406 0.00480 Eigenvalues --- 0.01344 0.01447 0.01500 0.01603 0.02303 Eigenvalues --- 0.02370 0.02526 0.02837 0.03216 0.03501 Eigenvalues --- 0.03565 0.04063 0.04361 0.04632 0.05175 Eigenvalues --- 0.05180 0.05464 0.07158 0.07189 0.07497 Eigenvalues --- 0.07539 0.07945 0.08514 0.09087 0.09431 Eigenvalues --- 0.09572 0.10130 0.10652 0.10960 0.11760 Eigenvalues --- 0.11842 0.12581 0.14391 0.18062 0.18939 Eigenvalues --- 0.23025 0.25354 0.25401 0.25730 0.28388 Eigenvalues --- 0.29067 0.29868 0.30383 0.31475 0.31873 Eigenvalues --- 0.31913 0.32752 0.33962 0.35268 0.35269 Eigenvalues --- 0.35962 0.36058 0.37309 0.38792 0.39093 Eigenvalues --- 0.41297 0.41418 0.43779 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56198 -0.56093 0.17571 -0.17368 -0.15656 D17 R5 D61 D9 D45 1 0.15579 0.12288 0.12160 -0.11585 -0.11331 RFO step: Lambda0=4.616557816D-05 Lambda=-4.03176730D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05359823 RMS(Int)= 0.00206773 Iteration 2 RMS(Cart)= 0.00249131 RMS(Int)= 0.00062543 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00062543 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06853 -0.00100 0.00000 -0.00219 -0.00219 2.06634 R2 2.08755 -0.00014 0.00000 -0.00015 -0.00015 2.08739 R3 2.68287 -0.00012 0.00000 0.00434 0.00426 2.68713 R4 2.69272 -0.00206 0.00000 -0.01362 -0.01353 2.67919 R5 2.60696 0.00388 0.00000 0.01342 0.01328 2.62025 R6 2.04518 -0.00035 0.00000 -0.00169 -0.00169 2.04348 R7 2.65054 -0.00650 0.00000 -0.02648 -0.02659 2.62395 R8 4.32183 0.00239 0.00000 0.05976 0.05958 4.38141 R9 2.04214 -0.00038 0.00000 0.00163 0.00163 2.04378 R10 2.63875 -0.00273 0.00000 0.00098 0.00108 2.63983 R11 4.35263 0.00160 0.00000 -0.06351 -0.06346 4.28917 R12 2.05580 0.00011 0.00000 0.00051 0.00051 2.05630 R13 2.60405 0.00324 0.00000 0.01622 0.01594 2.61999 R14 2.86073 0.00290 0.00000 0.00585 0.00631 2.86704 R15 2.05497 -0.00017 0.00000 -0.00084 -0.00084 2.05413 R16 2.66803 0.00023 0.00000 -0.00026 -0.00062 2.66741 R17 2.05301 0.00027 0.00000 0.00138 0.00138 2.05439 R18 2.62107 -0.00150 0.00000 -0.00293 -0.00300 2.61807 R19 2.05971 -0.00017 0.00000 -0.00158 -0.00158 2.05813 R20 2.86401 0.00322 0.00000 0.00368 0.00366 2.86767 R21 2.94587 -0.00687 0.00000 -0.02097 -0.02043 2.92544 R22 2.07883 -0.00031 0.00000 -0.00182 -0.00182 2.07701 R23 2.07008 0.00063 0.00000 0.00246 0.00246 2.07254 R24 2.08020 -0.00093 0.00000 -0.00319 -0.00319 2.07701 R25 2.07383 0.00055 0.00000 0.00186 0.00186 2.07569 A1 1.93452 -0.00005 0.00000 -0.00398 -0.00399 1.93053 A2 1.92223 -0.00182 0.00000 -0.01516 -0.01514 1.90709 A3 1.91257 -0.00091 0.00000 0.00521 0.00527 1.91785 A4 1.91379 0.00017 0.00000 0.00561 0.00559 1.91938 A5 1.91560 -0.00056 0.00000 0.00120 0.00115 1.91675 A6 1.86382 0.00329 0.00000 0.00756 0.00749 1.87131 A7 2.21133 0.00016 0.00000 0.01827 0.01689 2.22822 A8 1.88445 0.00093 0.00000 0.00935 0.00976 1.89421 A9 1.86591 -0.00054 0.00000 -0.01616 -0.01697 1.84895 A10 2.03306 -0.00062 0.00000 0.00551 0.00466 2.03772 A11 1.54025 -0.00051 0.00000 -0.02218 -0.02134 1.51891 A12 1.84735 0.00019 0.00000 -0.01825 -0.01809 1.82926 A13 2.23154 -0.00031 0.00000 -0.01623 -0.01776 2.21378 A14 1.91437 0.00008 0.00000 -0.01053 -0.01116 1.90322 A15 1.85063 -0.00013 0.00000 0.02699 0.02653 1.87717 A16 2.03984 -0.00033 0.00000 -0.00926 -0.01056 2.02927 A17 1.57696 -0.00009 0.00000 0.01605 0.01655 1.59351 A18 1.70043 0.00158 0.00000 0.03565 0.03615 1.73659 A19 1.85350 -0.00196 0.00000 -0.00653 -0.00686 1.84664 A20 1.84359 -0.00249 0.00000 0.00148 0.00160 1.84519 A21 1.69548 0.00012 0.00000 0.01155 0.01154 1.70702 A22 1.71380 -0.00129 0.00000 -0.00297 -0.00249 1.71131 A23 1.70704 0.00121 0.00000 0.00037 0.00002 1.70706 A24 2.08642 0.00032 0.00000 -0.00194 -0.00189 2.08453 A25 2.05324 0.00071 0.00000 -0.00982 -0.00890 2.04433 A26 2.05070 -0.00104 0.00000 0.00764 0.00660 2.05730 A27 2.11048 0.00042 0.00000 -0.00300 -0.00260 2.10788 A28 2.05714 -0.00067 0.00000 0.00200 0.00117 2.05831 A29 2.09319 0.00029 0.00000 -0.00145 -0.00105 2.09214 A30 2.09315 -0.00042 0.00000 -0.00392 -0.00375 2.08939 A31 2.06608 0.00108 0.00000 0.01035 0.00965 2.07573 A32 2.08547 -0.00040 0.00000 0.00195 0.00202 2.08748 A33 1.67999 -0.00120 0.00000 -0.01976 -0.01879 1.66120 A34 1.78900 -0.00068 0.00000 -0.01436 -0.01415 1.77485 A35 1.56992 0.00209 0.00000 0.03740 0.03600 1.60591 A36 2.06402 0.00043 0.00000 0.01051 0.01003 2.07405 A37 2.14435 -0.00146 0.00000 -0.01723 -0.01782 2.12653 A38 2.01517 0.00093 0.00000 0.00509 0.00628 2.02146 A39 1.94221 0.00094 0.00000 0.01985 0.01719 1.95940 A40 1.85966 0.00050 0.00000 0.00472 0.00529 1.86495 A41 1.96005 0.00014 0.00000 -0.01303 -0.01186 1.94818 A42 1.90877 -0.00193 0.00000 -0.01840 -0.01764 1.89113 A43 1.94284 -0.00048 0.00000 -0.00166 -0.00085 1.94199 A44 1.84524 0.00077 0.00000 0.00753 0.00710 1.85233 A45 1.92935 0.00172 0.00000 0.02841 0.02540 1.95475 A46 1.90618 0.00073 0.00000 0.00955 0.01027 1.91646 A47 1.93260 -0.00041 0.00000 -0.02307 -0.02171 1.91089 A48 1.94689 -0.00199 0.00000 -0.01448 -0.01395 1.93294 A49 1.92438 -0.00100 0.00000 -0.01399 -0.01287 1.91151 A50 1.82195 0.00086 0.00000 0.01191 0.01140 1.83335 D1 -2.41569 -0.00070 0.00000 -0.00470 -0.00464 -2.42032 D2 1.73422 0.00044 0.00000 0.00649 0.00652 1.74074 D3 -0.34024 -0.00087 0.00000 -0.00232 -0.00230 -0.34254 D4 2.39217 -0.00057 0.00000 -0.02600 -0.02599 2.36617 D5 -1.76283 -0.00158 0.00000 -0.02681 -0.02680 -1.78964 D6 0.31045 0.00020 0.00000 -0.01511 -0.01512 0.29533 D7 -0.16215 0.00119 0.00000 0.11375 0.11372 -0.04843 D8 2.49762 -0.00018 0.00000 0.02825 0.02886 2.52648 D9 -1.96656 0.00158 0.00000 0.07640 0.07731 -1.88925 D10 -2.70586 0.00053 0.00000 0.05491 0.05425 -2.65160 D11 -0.04609 -0.00083 0.00000 -0.03059 -0.03060 -0.07669 D12 1.77292 0.00093 0.00000 0.01756 0.01785 1.79077 D13 1.59652 0.00014 0.00000 0.07938 0.07873 1.67525 D14 -2.02690 -0.00123 0.00000 -0.00612 -0.00612 -2.03302 D15 -0.20789 0.00053 0.00000 0.04203 0.04233 -0.16557 D16 0.23976 0.00042 0.00000 0.01824 0.01833 0.25809 D17 -2.37333 -0.00039 0.00000 -0.03856 -0.03829 -2.41162 D18 2.23291 0.00031 0.00000 -0.00483 -0.00540 2.22751 D19 1.18017 0.00038 0.00000 -0.03811 -0.03747 1.14271 D20 -2.99449 0.00027 0.00000 -0.03713 -0.03620 -3.03069 D21 -0.96794 0.00166 0.00000 -0.02422 -0.02258 -0.99052 D22 -2.86904 0.00026 0.00000 -0.02991 -0.02996 -2.89899 D23 -0.76052 0.00014 0.00000 -0.02893 -0.02869 -0.78921 D24 1.26604 0.00154 0.00000 -0.01602 -0.01507 1.25097 D25 -0.82572 -0.00052 0.00000 -0.03290 -0.03290 -0.85862 D26 1.28280 -0.00064 0.00000 -0.03192 -0.03164 1.25117 D27 -2.97383 0.00076 0.00000 -0.01901 -0.01802 -2.99184 D28 -0.16527 0.00059 0.00000 0.02809 0.02783 -0.13744 D29 2.55369 -0.00062 0.00000 -0.04901 -0.04918 2.50451 D30 -2.08561 0.00004 0.00000 -0.01391 -0.01380 -2.09941 D31 -2.94147 -0.00063 0.00000 -0.03386 -0.03464 -2.97611 D32 -0.82370 -0.00057 0.00000 -0.03374 -0.03435 -0.85805 D33 1.25983 -0.00166 0.00000 -0.02643 -0.02809 1.23174 D34 1.07600 -0.00023 0.00000 -0.02927 -0.02931 1.04670 D35 -3.08942 -0.00017 0.00000 -0.02915 -0.02902 -3.11843 D36 -1.00588 -0.00126 0.00000 -0.02184 -0.02275 -1.02864 D37 -0.96904 0.00000 0.00000 -0.02494 -0.02480 -0.99384 D38 1.14873 0.00006 0.00000 -0.02482 -0.02451 1.12422 D39 -3.05093 -0.00103 0.00000 -0.01751 -0.01825 -3.06917 D40 -1.71051 0.00052 0.00000 -0.00045 -0.00067 -1.71119 D41 1.20519 0.00076 0.00000 -0.01279 -0.01277 1.19242 D42 0.08828 -0.00004 0.00000 0.01085 0.01092 0.09919 D43 3.00398 0.00020 0.00000 -0.00149 -0.00118 3.00280 D44 2.77016 0.00013 0.00000 -0.00126 -0.00105 2.76911 D45 -0.59732 0.00037 0.00000 -0.01361 -0.01315 -0.61047 D46 -0.91339 -0.00002 0.00000 -0.08500 -0.08495 -0.99834 D47 -2.99280 0.00148 0.00000 -0.07670 -0.07648 -3.06929 D48 1.27788 0.00019 0.00000 -0.08173 -0.08189 1.19599 D49 -2.69934 -0.00103 0.00000 -0.09608 -0.09601 -2.79535 D50 1.50444 0.00048 0.00000 -0.08778 -0.08754 1.41689 D51 -0.50806 -0.00082 0.00000 -0.09281 -0.09295 -0.60101 D52 0.89310 -0.00110 0.00000 -0.08620 -0.08607 0.80704 D53 -1.18631 0.00040 0.00000 -0.07789 -0.07760 -1.26391 D54 3.08438 -0.00089 0.00000 -0.08293 -0.08301 3.00137 D55 -2.97381 -0.00027 0.00000 0.02062 0.02035 -2.95346 D56 -0.12808 0.00062 0.00000 0.05237 0.05215 -0.07593 D57 -0.05579 -0.00002 0.00000 0.00819 0.00815 -0.04763 D58 2.78995 0.00088 0.00000 0.03994 0.03995 2.82990 D59 -1.09726 -0.00150 0.00000 -0.02409 -0.02381 -1.12108 D60 -2.97923 -0.00010 0.00000 0.00156 0.00130 -2.97793 D61 0.54335 0.00000 0.00000 0.00519 0.00432 0.54767 D62 1.74980 -0.00061 0.00000 0.00649 0.00694 1.75675 D63 -0.13216 0.00079 0.00000 0.03214 0.03205 -0.10011 D64 -2.89276 0.00089 0.00000 0.03577 0.03507 -2.85769 D65 1.50109 -0.00108 0.00000 -0.09853 -0.09884 1.40225 D66 -0.64728 -0.00022 0.00000 -0.10555 -0.10556 -0.75284 D67 -2.64418 -0.00145 0.00000 -0.11258 -0.11296 -2.75714 D68 -0.19923 -0.00089 0.00000 -0.09788 -0.09783 -0.29706 D69 -2.34761 -0.00002 0.00000 -0.10489 -0.10454 -2.45215 D70 1.93868 -0.00125 0.00000 -0.11193 -0.11194 1.82674 D71 -2.96960 -0.00071 0.00000 -0.09560 -0.09585 -3.06545 D72 1.16521 0.00016 0.00000 -0.10262 -0.10256 1.06265 D73 -0.83169 -0.00107 0.00000 -0.10965 -0.10996 -0.94165 D74 -0.46549 0.00105 0.00000 0.12589 0.12668 -0.33880 D75 1.65907 0.00182 0.00000 0.14792 0.14792 1.80698 D76 -2.60819 0.00107 0.00000 0.14533 0.14595 -2.46224 D77 1.58435 0.00103 0.00000 0.13213 0.13230 1.71666 D78 -2.57428 0.00180 0.00000 0.15415 0.15354 -2.42074 D79 -0.55836 0.00105 0.00000 0.15157 0.15157 -0.40678 D80 -2.66630 0.00051 0.00000 0.12913 0.12979 -2.53651 D81 -0.54175 0.00128 0.00000 0.15116 0.15102 -0.39073 D82 1.47418 0.00054 0.00000 0.14857 0.14906 1.62323 Item Value Threshold Converged? Maximum Force 0.006868 0.000450 NO RMS Force 0.001335 0.000300 NO Maximum Displacement 0.309823 0.001800 NO RMS Displacement 0.053262 0.001200 NO Predicted change in Energy=-2.854743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569372 0.086154 0.179888 2 6 0 -0.743128 -0.776135 -0.793174 3 6 0 -0.691836 0.602195 -0.935174 4 1 0 -2.870963 0.226245 1.221556 5 1 0 -0.474415 -1.526206 -1.524294 6 1 0 -0.332419 1.152694 -1.793928 7 1 0 -3.455885 0.006481 -0.474245 8 8 0 -1.780339 -1.092092 0.074231 9 8 0 -1.759656 1.172353 -0.237953 10 6 0 1.030878 1.357587 0.334991 11 1 0 0.819029 2.421797 0.253479 12 6 0 0.715851 0.688013 1.507445 13 1 0 0.178585 1.190507 2.307706 14 6 0 0.843386 -0.717683 1.520819 15 1 0 0.441684 -1.287282 2.355122 16 6 0 1.185600 -1.370777 0.347893 17 1 0 1.133460 -2.458227 0.317769 18 6 0 2.165677 0.811245 -0.510914 19 6 0 2.070069 -0.722158 -0.700835 20 1 0 3.098956 1.036166 0.024287 21 1 0 2.235579 1.328012 -1.475747 22 1 0 1.697853 -0.967644 -1.705437 23 1 0 3.075847 -1.161184 -0.654294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.241776 0.000000 3 C 2.243837 1.386574 0.000000 4 H 1.093460 3.097028 3.088919 0.000000 5 H 3.145280 1.081365 2.219105 4.044035 0.000000 6 H 3.168188 2.211463 1.081521 4.049155 2.696177 7 H 1.104601 2.841348 2.864839 1.807255 3.512962 8 O 1.421970 1.388534 2.252631 2.060055 2.109307 9 O 1.417766 2.266761 1.396939 2.064046 3.254035 10 C 3.821309 2.995434 2.269732 4.158160 3.746881 11 H 4.116055 3.709796 2.646991 4.401553 4.518872 12 C 3.594069 3.092766 2.820520 3.627698 3.938393 13 H 3.646707 3.785854 3.408814 3.377761 4.742484 14 C 3.753820 2.806244 3.182905 3.844079 3.415116 15 H 3.960357 3.402472 3.959929 3.814363 3.993268 16 C 4.031215 2.318540 3.010589 4.446288 2.506969 17 H 4.494870 2.754127 3.777268 4.904960 2.616700 18 C 4.839800 3.325747 2.896391 5.358304 3.668883 19 C 4.790977 2.815230 3.071961 5.385987 2.792665 20 H 5.749494 4.326001 3.934336 6.142423 4.661849 21 H 5.231721 3.710261 3.064113 5.879295 3.936113 22 H 4.782693 2.612908 2.961133 5.555784 2.250233 23 H 5.841251 3.840849 4.169392 6.388139 3.673486 6 7 8 9 10 6 H 0.000000 7 H 3.579303 0.000000 8 O 3.259686 2.077292 0.000000 9 O 2.111505 2.071783 2.285956 0.000000 10 C 2.536308 4.755144 3.737896 2.854761 0.000000 11 H 2.669893 4.963691 4.374502 2.907273 1.088149 12 C 3.494833 4.668507 3.384353 3.067431 1.386441 13 H 4.133516 4.727636 3.746472 3.199607 2.155440 14 C 3.983512 4.794624 3.019393 3.666243 2.397516 15 H 4.875175 4.987001 3.190290 4.197587 3.379854 16 C 3.641385 4.910819 2.991547 3.935132 2.732778 17 H 4.432473 5.269171 3.227362 4.675474 3.817232 18 C 2.828992 5.678993 4.419970 3.951348 1.517174 19 C 3.237571 5.578390 3.945025 4.297700 2.545230 20 H 3.885076 6.653926 5.323486 4.867590 2.115844 21 H 2.593567 5.928087 4.938313 4.185483 2.175076 22 H 2.936948 5.387557 3.909031 4.322900 3.164633 23 H 4.274233 6.637725 4.911015 5.385241 3.391871 11 12 13 14 15 11 H 0.000000 12 C 2.142214 0.000000 13 H 2.479131 1.087001 0.000000 14 C 3.385716 1.411533 2.168487 0.000000 15 H 4.279785 2.166914 2.492169 1.087139 0.000000 16 C 3.811418 2.409116 3.378626 1.385423 2.142277 17 H 4.890566 3.389477 4.264375 2.135642 2.449586 18 C 2.234197 2.488164 3.469437 2.866010 3.948434 19 C 3.515718 2.949405 4.035754 2.537817 3.508543 20 H 2.677792 2.828455 3.710308 3.225397 4.229929 21 H 2.488615 3.408608 4.308671 3.886191 4.973267 22 H 4.012231 3.745416 4.803239 3.346837 4.262425 23 H 4.330708 3.696245 4.764243 3.148284 4.001412 16 17 18 19 20 16 C 0.000000 17 H 1.089117 0.000000 18 C 2.541519 3.527271 0.000000 19 C 1.517505 2.220074 1.548075 0.000000 20 H 3.091767 4.019962 1.099108 2.162432 0.000000 21 H 3.422219 4.332087 1.096739 2.197972 1.755191 22 H 2.154317 2.575605 2.193215 1.099106 2.995044 23 H 2.149730 2.529841 2.177026 1.098408 2.299859 21 22 23 21 H 0.000000 22 H 2.368955 0.000000 23 H 2.752623 1.743912 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581888 -0.018289 0.203475 2 6 0 0.764366 0.713672 -0.885748 3 6 0 0.740188 -0.672631 -0.898696 4 1 0 2.861343 -0.054459 1.260003 5 1 0 0.499977 1.386718 -1.689773 6 1 0 0.410548 -1.307903 -1.709532 7 1 0 3.481989 0.016995 -0.435834 8 8 0 1.775354 1.129407 -0.029538 9 8 0 1.801038 -1.154285 -0.127953 10 6 0 -0.998554 -1.339110 0.399097 11 1 0 -0.766537 -2.401976 0.422558 12 6 0 -0.722693 -0.556823 1.510018 13 1 0 -0.195756 -0.971756 2.365435 14 6 0 -0.874722 0.841226 1.388482 15 1 0 -0.502572 1.494043 2.174106 16 6 0 -1.200551 1.374988 0.152225 17 1 0 -1.166474 2.455657 0.021200 18 6 0 -2.122458 -0.896368 -0.518855 19 6 0 -2.048874 0.614108 -0.849888 20 1 0 -3.064013 -1.088267 0.014708 21 1 0 -2.160800 -1.502379 -1.432155 22 1 0 -1.657493 0.771705 -1.864786 23 1 0 -3.062886 1.036005 -0.866666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9700698 1.0040405 0.9318709 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.4308711578 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002459 -0.002492 -0.001784 Ang= 0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489336692 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151869 -0.000707269 0.000320859 2 6 0.000484075 0.001065065 -0.000911585 3 6 0.000858920 -0.000478993 0.000776570 4 1 0.000065394 0.000094615 0.000006369 5 1 0.000723114 0.000130146 0.000166772 6 1 -0.000881451 0.000098841 -0.000241990 7 1 0.000001416 -0.000194020 0.000044344 8 8 -0.001112933 -0.000244549 -0.000289792 9 8 0.000483163 0.000662319 -0.000255414 10 6 -0.000584756 -0.001326219 0.000510787 11 1 0.000556364 0.000151410 0.000399997 12 6 0.000003226 -0.000426027 -0.001056532 13 1 0.000173570 -0.000000319 0.000084778 14 6 0.000227948 0.000297235 0.000154508 15 1 0.000070024 0.000032011 0.000032635 16 6 0.000371018 0.001379722 0.000612723 17 1 -0.000711367 0.000070992 -0.000252433 18 6 0.000563179 0.000527682 0.001627647 19 6 -0.001387492 -0.000971461 -0.000928115 20 1 0.000500344 0.000960318 -0.000904327 21 1 -0.000866956 -0.000486094 -0.000162037 22 1 0.000518732 -0.001055256 -0.000624489 23 1 0.000096333 0.000419851 0.000888726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627647 RMS 0.000637719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793518 RMS 0.000277886 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 --- -0.03890 0.00112 0.00269 0.00444 0.00509 Eigenvalues --- 0.01346 0.01451 0.01505 0.01606 0.02305 Eigenvalues --- 0.02377 0.02530 0.02843 0.03221 0.03507 Eigenvalues --- 0.03598 0.04073 0.04364 0.04639 0.05181 Eigenvalues --- 0.05184 0.05468 0.07192 0.07198 0.07503 Eigenvalues --- 0.07547 0.07945 0.08533 0.09165 0.09439 Eigenvalues --- 0.09622 0.10143 0.10668 0.10960 0.11796 Eigenvalues --- 0.11857 0.12600 0.14482 0.18303 0.18958 Eigenvalues --- 0.23057 0.25465 0.25616 0.25747 0.28546 Eigenvalues --- 0.29108 0.29878 0.30400 0.31494 0.31894 Eigenvalues --- 0.31932 0.32752 0.33964 0.35269 0.35269 Eigenvalues --- 0.35964 0.36058 0.37320 0.38792 0.39094 Eigenvalues --- 0.41407 0.41509 0.43820 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56261 0.56043 -0.17474 0.17403 0.15846 D17 R5 D61 D9 D45 1 -0.15408 -0.12329 -0.12048 0.11520 0.11431 RFO step: Lambda0=2.698935845D-07 Lambda=-1.38338047D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06258190 RMS(Int)= 0.00215587 Iteration 2 RMS(Cart)= 0.00275094 RMS(Int)= 0.00049433 Iteration 3 RMS(Cart)= 0.00000465 RMS(Int)= 0.00049432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06634 0.00000 0.00000 0.00036 0.00036 2.06670 R2 2.08739 -0.00001 0.00000 -0.00046 -0.00046 2.08693 R3 2.68713 -0.00049 0.00000 -0.00688 -0.00650 2.68064 R4 2.67919 0.00059 0.00000 0.01105 0.01160 2.69079 R5 2.62025 -0.00058 0.00000 -0.00527 -0.00599 2.61426 R6 2.04348 -0.00002 0.00000 -0.00068 -0.00068 2.04281 R7 2.62395 0.00067 0.00000 0.00910 0.00882 2.63277 R8 4.38141 -0.00024 0.00000 -0.01612 -0.01613 4.36528 R9 2.04378 -0.00005 0.00000 -0.00015 -0.00015 2.04363 R10 2.63983 0.00001 0.00000 -0.00623 -0.00632 2.63351 R11 4.28917 -0.00007 0.00000 0.02990 0.02983 4.31900 R12 2.05630 0.00001 0.00000 0.00097 0.00097 2.05727 R13 2.61999 -0.00079 0.00000 -0.00799 -0.00796 2.61203 R14 2.86704 -0.00032 0.00000 -0.00232 -0.00238 2.86466 R15 2.05413 -0.00002 0.00000 -0.00003 -0.00003 2.05411 R16 2.66741 -0.00070 0.00000 -0.00393 -0.00380 2.66361 R17 2.05439 -0.00002 0.00000 -0.00009 -0.00009 2.05430 R18 2.61807 -0.00029 0.00000 -0.00512 -0.00502 2.61305 R19 2.05813 -0.00003 0.00000 0.00013 0.00013 2.05827 R20 2.86767 -0.00062 0.00000 -0.00483 -0.00476 2.86291 R21 2.92544 0.00058 0.00000 0.01342 0.01342 2.93885 R22 2.07701 0.00018 0.00000 0.00034 0.00034 2.07736 R23 2.07254 -0.00014 0.00000 0.00094 0.00094 2.07348 R24 2.07701 0.00063 0.00000 0.00243 0.00243 2.07944 R25 2.07569 -0.00004 0.00000 0.00050 0.00050 2.07619 A1 1.93053 0.00002 0.00000 -0.00013 -0.00014 1.93039 A2 1.90709 0.00011 0.00000 0.00805 0.00799 1.91507 A3 1.91785 -0.00002 0.00000 -0.00781 -0.00795 1.90990 A4 1.91938 -0.00014 0.00000 -0.00367 -0.00352 1.91586 A5 1.91675 0.00016 0.00000 0.00177 0.00199 1.91874 A6 1.87131 -0.00014 0.00000 0.00185 0.00168 1.87300 A7 2.22822 0.00016 0.00000 -0.00310 -0.00300 2.22521 A8 1.89421 -0.00003 0.00000 0.00485 0.00464 1.89885 A9 1.84895 0.00005 0.00000 0.01280 0.01118 1.86012 A10 2.03772 -0.00009 0.00000 -0.00529 -0.00514 2.03259 A11 1.51891 -0.00013 0.00000 0.00504 0.00569 1.52459 A12 1.82926 -0.00001 0.00000 -0.01398 -0.01297 1.81629 A13 2.21378 0.00006 0.00000 0.00295 0.00302 2.21680 A14 1.90322 0.00013 0.00000 0.00200 0.00178 1.90499 A15 1.87717 -0.00017 0.00000 -0.00278 -0.00462 1.87255 A16 2.02927 -0.00027 0.00000 -0.00248 -0.00228 2.02699 A17 1.59351 0.00019 0.00000 -0.01922 -0.01847 1.57504 A18 1.73659 0.00010 0.00000 0.02061 0.02167 1.75826 A19 1.84664 0.00009 0.00000 0.00566 0.00451 1.85115 A20 1.84519 -0.00002 0.00000 0.00194 0.00129 1.84648 A21 1.70702 0.00003 0.00000 0.01858 0.01903 1.72605 A22 1.71131 0.00034 0.00000 -0.00253 -0.00246 1.70885 A23 1.70706 -0.00026 0.00000 -0.02486 -0.02546 1.68160 A24 2.08453 -0.00006 0.00000 -0.00702 -0.00704 2.07749 A25 2.04433 -0.00017 0.00000 -0.01205 -0.01156 2.03278 A26 2.05730 0.00019 0.00000 0.02297 0.02261 2.07992 A27 2.10788 -0.00006 0.00000 -0.00420 -0.00394 2.10394 A28 2.05831 0.00019 0.00000 0.00563 0.00504 2.06335 A29 2.09214 -0.00012 0.00000 -0.00080 -0.00054 2.09160 A30 2.08939 0.00004 0.00000 0.00246 0.00265 2.09204 A31 2.07573 -0.00020 0.00000 -0.00402 -0.00456 2.07118 A32 2.08748 0.00015 0.00000 0.00328 0.00357 2.09105 A33 1.66120 0.00037 0.00000 0.02880 0.02868 1.68988 A34 1.77485 -0.00012 0.00000 -0.02469 -0.02414 1.75071 A35 1.60591 -0.00039 0.00000 -0.00479 -0.00545 1.60046 A36 2.07405 -0.00009 0.00000 -0.00232 -0.00203 2.07201 A37 2.12653 0.00042 0.00000 0.00433 0.00382 2.13035 A38 2.02146 -0.00028 0.00000 -0.00218 -0.00193 2.01952 A39 1.95940 -0.00021 0.00000 0.00762 0.00531 1.96471 A40 1.86495 0.00014 0.00000 0.01107 0.01153 1.87648 A41 1.94818 0.00001 0.00000 -0.01274 -0.01208 1.93611 A42 1.89113 0.00034 0.00000 0.01504 0.01562 1.90674 A43 1.94199 -0.00009 0.00000 -0.01123 -0.01067 1.93132 A44 1.85233 -0.00016 0.00000 -0.00868 -0.00891 1.84343 A45 1.95475 -0.00034 0.00000 0.00476 0.00299 1.95774 A46 1.91646 -0.00014 0.00000 -0.00200 -0.00147 1.91499 A47 1.91089 0.00011 0.00000 -0.00729 -0.00685 1.90404 A48 1.93294 0.00068 0.00000 0.01239 0.01263 1.94557 A49 1.91151 -0.00023 0.00000 -0.00928 -0.00848 1.90303 A50 1.83335 -0.00007 0.00000 0.00088 0.00062 1.83398 D1 -2.42032 0.00017 0.00000 0.05191 0.05180 -2.36852 D2 1.74074 0.00015 0.00000 0.04924 0.04908 1.78983 D3 -0.34254 0.00012 0.00000 0.04807 0.04767 -0.29487 D4 2.36617 -0.00001 0.00000 -0.00660 -0.00660 2.35957 D5 -1.78964 0.00012 0.00000 -0.01069 -0.01063 -1.80026 D6 0.29533 -0.00004 0.00000 -0.01302 -0.01275 0.28259 D7 -0.04843 0.00040 0.00000 0.04533 0.04528 -0.00316 D8 2.52648 0.00016 0.00000 0.04910 0.04922 2.57570 D9 -1.88925 0.00025 0.00000 0.07229 0.07270 -1.81655 D10 -2.65160 0.00034 0.00000 0.05359 0.05341 -2.59819 D11 -0.07669 0.00009 0.00000 0.05736 0.05735 -0.01934 D12 1.79077 0.00019 0.00000 0.08055 0.08083 1.87159 D13 1.67525 0.00034 0.00000 0.06132 0.06082 1.73608 D14 -2.03302 0.00010 0.00000 0.06509 0.06477 -1.96825 D15 -0.16557 0.00020 0.00000 0.08827 0.08824 -0.07732 D16 0.25809 -0.00005 0.00000 -0.06308 -0.06298 0.19511 D17 -2.41162 -0.00019 0.00000 -0.05616 -0.05617 -2.46779 D18 2.22751 -0.00001 0.00000 -0.05307 -0.05448 2.17303 D19 1.14271 -0.00025 0.00000 -0.08009 -0.08036 1.06234 D20 -3.03069 -0.00026 0.00000 -0.07967 -0.07995 -3.11065 D21 -0.99052 -0.00067 0.00000 -0.08668 -0.08645 -1.07697 D22 -2.89899 -0.00011 0.00000 -0.07966 -0.07975 -2.97874 D23 -0.78921 -0.00012 0.00000 -0.07924 -0.07934 -0.86854 D24 1.25097 -0.00052 0.00000 -0.08625 -0.08583 1.16514 D25 -0.85862 -0.00023 0.00000 -0.08485 -0.08454 -0.94316 D26 1.25117 -0.00024 0.00000 -0.08443 -0.08413 1.16704 D27 -2.99184 -0.00065 0.00000 -0.09144 -0.09062 -3.08247 D28 -0.13744 0.00000 0.00000 -0.02594 -0.02620 -0.16364 D29 2.50451 -0.00011 0.00000 -0.02083 -0.02098 2.48352 D30 -2.09941 0.00010 0.00000 -0.03263 -0.03140 -2.13081 D31 -2.97611 -0.00005 0.00000 -0.07097 -0.07098 -3.04709 D32 -0.85805 -0.00002 0.00000 -0.07427 -0.07413 -0.93218 D33 1.23174 0.00019 0.00000 -0.05703 -0.05726 1.17449 D34 1.04670 -0.00015 0.00000 -0.06514 -0.06529 0.98141 D35 -3.11843 -0.00012 0.00000 -0.06843 -0.06844 3.09632 D36 -1.02864 0.00009 0.00000 -0.05120 -0.05156 -1.08020 D37 -0.99384 0.00008 0.00000 -0.06105 -0.06142 -1.05526 D38 1.12422 0.00010 0.00000 -0.06435 -0.06457 1.05965 D39 -3.06917 0.00031 0.00000 -0.04711 -0.04770 -3.11687 D40 -1.71119 -0.00015 0.00000 -0.01620 -0.01671 -1.72790 D41 1.19242 -0.00011 0.00000 -0.01332 -0.01409 1.17833 D42 0.09919 0.00007 0.00000 0.00223 0.00224 0.10143 D43 3.00280 0.00011 0.00000 0.00511 0.00487 3.00766 D44 2.76911 -0.00009 0.00000 0.00797 0.00850 2.77761 D45 -0.61047 -0.00005 0.00000 0.01085 0.01113 -0.59935 D46 -0.99834 -0.00030 0.00000 -0.07647 -0.07565 -1.07400 D47 -3.06929 -0.00068 0.00000 -0.10618 -0.10550 3.10840 D48 1.19599 -0.00058 0.00000 -0.09555 -0.09514 1.10085 D49 -2.79535 -0.00014 0.00000 -0.08092 -0.08070 -2.87605 D50 1.41689 -0.00052 0.00000 -0.11062 -0.11055 1.30635 D51 -0.60101 -0.00041 0.00000 -0.10000 -0.10019 -0.70120 D52 0.80704 -0.00001 0.00000 -0.08760 -0.08772 0.71931 D53 -1.26391 -0.00039 0.00000 -0.11731 -0.11757 -1.38147 D54 3.00137 -0.00028 0.00000 -0.10668 -0.10721 2.89416 D55 -2.95346 0.00003 0.00000 0.01929 0.01958 -2.93388 D56 -0.07593 0.00005 0.00000 0.02705 0.02723 -0.04870 D57 -0.04763 0.00008 0.00000 0.02165 0.02170 -0.02593 D58 2.82990 0.00010 0.00000 0.02942 0.02935 2.85925 D59 -1.12108 0.00015 0.00000 -0.00619 -0.00552 -1.12660 D60 -2.97793 0.00009 0.00000 0.00599 0.00605 -2.97188 D61 0.54767 -0.00002 0.00000 0.00701 0.00694 0.55462 D62 1.75675 0.00015 0.00000 0.00144 0.00198 1.75873 D63 -0.10011 0.00009 0.00000 0.01362 0.01356 -0.08655 D64 -2.85769 -0.00002 0.00000 0.01464 0.01445 -2.84324 D65 1.40225 0.00032 0.00000 -0.04796 -0.04873 1.35352 D66 -0.75284 -0.00022 0.00000 -0.06576 -0.06606 -0.81890 D67 -2.75714 -0.00012 0.00000 -0.06161 -0.06219 -2.81933 D68 -0.29706 0.00008 0.00000 -0.07950 -0.07973 -0.37678 D69 -2.45215 -0.00046 0.00000 -0.09731 -0.09706 -2.54921 D70 1.82674 -0.00036 0.00000 -0.09316 -0.09319 1.73355 D71 -3.06545 -0.00006 0.00000 -0.07843 -0.07879 3.13895 D72 1.06265 -0.00060 0.00000 -0.09623 -0.09612 0.96652 D73 -0.94165 -0.00050 0.00000 -0.09208 -0.09225 -1.03390 D74 -0.33880 0.00000 0.00000 0.11209 0.11198 -0.22682 D75 1.80698 0.00008 0.00000 0.12190 0.12157 1.92855 D76 -2.46224 0.00024 0.00000 0.12460 0.12450 -2.33774 D77 1.71666 0.00026 0.00000 0.13981 0.13979 1.85645 D78 -2.42074 0.00034 0.00000 0.14963 0.14937 -2.27137 D79 -0.40678 0.00051 0.00000 0.15232 0.15231 -0.25447 D80 -2.53651 0.00023 0.00000 0.13197 0.13222 -2.40430 D81 -0.39073 0.00030 0.00000 0.14179 0.14180 -0.24893 D82 1.62323 0.00047 0.00000 0.14448 0.14473 1.76797 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.255931 0.001800 NO RMS Displacement 0.062708 0.001200 NO Predicted change in Energy=-1.024340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.574719 0.032679 0.172086 2 6 0 -0.721149 -0.737630 -0.836781 3 6 0 -0.701707 0.643763 -0.908804 4 1 0 -2.864416 0.102601 1.224347 5 1 0 -0.405820 -1.440568 -1.595081 6 1 0 -0.363247 1.247660 -1.739625 7 1 0 -3.468545 -0.002582 -0.475551 8 8 0 -1.788309 -1.130180 -0.031746 9 8 0 -1.769118 1.154930 -0.172973 10 6 0 1.065945 1.364641 0.347908 11 1 0 0.894023 2.437522 0.280448 12 6 0 0.746486 0.706547 1.520687 13 1 0 0.243677 1.231045 2.329157 14 6 0 0.819632 -0.700988 1.536360 15 1 0 0.394298 -1.255915 2.368774 16 6 0 1.149226 -1.361212 0.366949 17 1 0 1.050686 -2.445384 0.332445 18 6 0 2.150151 0.796535 -0.546379 19 6 0 2.073492 -0.752030 -0.667366 20 1 0 3.119435 1.078492 -0.111146 21 1 0 2.124663 1.264043 -1.538710 22 1 0 1.758820 -1.062249 -1.675142 23 1 0 3.080935 -1.171663 -0.540666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246533 0.000000 3 C 2.247202 1.383405 0.000000 4 H 1.093648 3.089956 3.085530 0.000000 5 H 3.161876 1.081006 2.214263 4.046633 0.000000 6 H 3.165664 2.210113 1.081440 4.043778 2.692449 7 H 1.104357 2.866874 2.874172 1.807122 3.563907 8 O 1.418531 1.393200 2.257611 2.062892 2.109889 9 O 1.423905 2.262888 1.393595 2.063874 3.258464 10 C 3.880653 3.002788 2.285516 4.220026 3.716248 11 H 4.222225 3.733439 2.679225 4.524231 4.499643 12 C 3.647359 3.130057 2.829069 3.673034 3.955493 13 H 3.745983 3.850940 3.423893 3.486292 4.791556 14 C 3.731103 2.829691 3.178310 3.783559 3.443057 15 H 3.911646 3.433428 3.943668 3.711401 4.048016 16 C 3.981039 2.310006 3.012212 4.357430 2.504801 17 H 4.394323 2.724503 3.762235 4.755601 2.616567 18 C 4.839841 3.268388 2.878851 5.363105 3.554912 19 C 4.788143 2.799809 3.115808 5.356482 2.735275 20 H 5.796320 4.309864 3.927642 6.208250 4.579864 21 H 5.150463 3.549373 2.961402 5.820167 3.704247 22 H 4.836391 2.637892 3.090622 5.580163 2.198909 23 H 5.826223 3.838217 4.211850 6.331367 3.652610 6 7 8 9 10 6 H 0.000000 7 H 3.578249 0.000000 8 O 3.256037 2.071626 0.000000 9 O 2.107006 2.078327 2.289551 0.000000 10 C 2.532601 4.807180 3.809860 2.890134 0.000000 11 H 2.660300 5.055457 4.474468 2.990477 1.088660 12 C 3.486251 4.717449 3.494109 3.065583 1.382228 13 H 4.113833 4.813400 3.908736 3.212132 2.149260 14 C 3.991054 4.787904 3.073194 3.614952 2.395811 15 H 4.870391 4.958083 3.246857 4.117405 3.376733 16 C 3.678511 4.886665 2.973456 3.890915 2.727191 17 H 4.464444 5.200346 3.149966 4.600979 3.810087 18 C 2.818602 5.675681 4.414583 3.953296 1.515914 19 C 3.329594 5.595770 3.931986 4.318168 2.554648 20 H 3.848329 6.686030 5.382423 4.889541 2.123543 21 H 2.496063 5.832549 4.828519 4.127793 2.165717 22 H 3.137357 5.466924 3.909921 4.429305 3.234594 23 H 4.376416 6.653321 4.895942 5.391776 3.358956 11 12 13 14 15 11 H 0.000000 12 C 2.134534 0.000000 13 H 2.464903 1.086986 0.000000 14 C 3.381286 1.409521 2.166334 0.000000 15 H 4.272272 2.166690 2.491832 1.087091 0.000000 16 C 3.808279 2.401861 3.374919 1.382769 2.142033 17 H 4.885695 3.382178 4.260781 2.132068 2.447921 18 C 2.225834 2.500227 3.477377 2.889750 3.974127 19 C 3.530260 2.945499 4.032364 2.535976 3.505957 20 H 2.636809 2.903809 3.774696 3.342142 4.361861 21 H 2.490153 3.401483 4.301115 3.875630 4.961127 22 H 4.101292 3.790354 4.856878 3.365461 4.272315 23 H 4.299189 3.636825 4.696692 3.106293 3.961054 16 17 18 19 20 16 C 0.000000 17 H 1.089188 0.000000 18 C 2.547919 3.534289 0.000000 19 C 1.514984 2.216575 1.555174 0.000000 20 H 3.172137 4.110255 1.099290 2.180410 0.000000 21 H 3.387474 4.291212 1.097239 2.196909 1.749839 22 H 2.152003 2.538685 2.209598 1.100394 2.979955 23 H 2.142706 2.550803 2.177199 1.098675 2.291107 21 22 23 21 H 0.000000 22 H 2.358833 0.000000 23 H 2.800574 1.745564 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583515 -0.017892 0.213469 2 6 0 0.759341 0.719587 -0.870700 3 6 0 0.746230 -0.663252 -0.908053 4 1 0 2.841138 -0.059993 1.275507 5 1 0 0.465229 1.401861 -1.655922 6 1 0 0.435112 -1.289311 -1.733139 7 1 0 3.496600 0.004280 -0.407327 8 8 0 1.800233 1.136454 -0.043794 9 8 0 1.792184 -1.151561 -0.127258 10 6 0 -1.056830 -1.358641 0.312190 11 1 0 -0.879727 -2.432235 0.277363 12 6 0 -0.775313 -0.669795 1.477004 13 1 0 -0.295874 -1.171709 2.313520 14 6 0 -0.853103 0.737399 1.454565 15 1 0 -0.455055 1.314871 2.285137 16 6 0 -1.148786 1.366485 0.259210 17 1 0 -1.052474 2.449795 0.200106 18 6 0 -2.114900 -0.817498 -0.628899 19 6 0 -2.039202 0.727775 -0.786919 20 1 0 -3.096182 -1.091959 -0.216351 21 1 0 -2.057715 -1.309943 -1.607755 22 1 0 -1.694816 1.013496 -1.792220 23 1 0 -3.051292 1.146699 -0.701704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559794 1.0006828 0.9302828 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6087555578 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999517 -0.030314 0.002391 0.006418 Ang= -3.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490109952 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000415744 0.002194927 -0.000546980 2 6 -0.002502087 -0.000719710 0.000658021 3 6 0.001021685 0.000787692 0.000410832 4 1 -0.000005377 -0.000287872 0.000009436 5 1 -0.000199087 -0.000035480 -0.000035276 6 1 0.000346525 -0.000013769 -0.000014675 7 1 -0.000060858 0.000407136 0.000062462 8 8 0.002188633 -0.000635647 -0.000186130 9 8 -0.001906820 -0.001608875 0.000211395 10 6 0.000739774 0.001180371 -0.000823060 11 1 0.000059138 -0.000005927 -0.000166809 12 6 -0.000120011 0.000478206 0.001239253 13 1 -0.000074739 0.000069365 -0.000023729 14 6 -0.000025810 -0.000470342 0.000045188 15 1 0.000001331 -0.000020230 -0.000001413 16 6 -0.000303917 -0.001730848 -0.001230686 17 1 -0.000066572 -0.000055997 -0.000088662 18 6 -0.000829383 -0.000299474 -0.001322582 19 6 0.001107578 0.000347737 0.001015582 20 1 -0.000113094 -0.000353441 -0.000118562 21 1 -0.000476695 0.000253652 -0.000003372 22 1 0.000949453 0.000676918 0.000434257 23 1 -0.000145412 -0.000158390 0.000475511 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502087 RMS 0.000786688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001643330 RMS 0.000358994 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 --- -0.03893 0.00120 0.00273 0.00452 0.00510 Eigenvalues --- 0.01346 0.01451 0.01505 0.01609 0.02306 Eigenvalues --- 0.02382 0.02537 0.02845 0.03222 0.03510 Eigenvalues --- 0.03619 0.04080 0.04365 0.04645 0.05186 Eigenvalues --- 0.05186 0.05472 0.07201 0.07223 0.07508 Eigenvalues --- 0.07550 0.07946 0.08543 0.09209 0.09459 Eigenvalues --- 0.09648 0.10156 0.10676 0.10966 0.11807 Eigenvalues --- 0.11868 0.12631 0.14530 0.18470 0.18989 Eigenvalues --- 0.23136 0.25516 0.25765 0.25811 0.28633 Eigenvalues --- 0.29228 0.29885 0.30412 0.31508 0.31906 Eigenvalues --- 0.31976 0.32752 0.33970 0.35270 0.35270 Eigenvalues --- 0.35965 0.36059 0.37378 0.38792 0.39105 Eigenvalues --- 0.41486 0.41586 0.43852 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56209 0.56137 -0.17517 0.17381 0.15774 D17 R5 D61 D45 D68 1 -0.15425 -0.12360 -0.11990 0.11519 0.11489 RFO step: Lambda0=1.469327233D-07 Lambda=-6.06461269D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03607859 RMS(Int)= 0.00094957 Iteration 2 RMS(Cart)= 0.00116484 RMS(Int)= 0.00028107 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00028106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06670 -0.00001 0.00000 0.00015 0.00015 2.06684 R2 2.08693 0.00000 0.00000 0.00010 0.00010 2.08703 R3 2.68064 0.00127 0.00000 0.01104 0.01116 2.69179 R4 2.69079 -0.00164 0.00000 -0.01308 -0.01295 2.67784 R5 2.61426 0.00063 0.00000 -0.00113 -0.00134 2.61291 R6 2.04281 -0.00001 0.00000 0.00020 0.00020 2.04300 R7 2.63277 -0.00146 0.00000 -0.00758 -0.00764 2.62513 R8 4.36528 0.00052 0.00000 0.01485 0.01484 4.38012 R9 2.04363 0.00011 0.00000 0.00010 0.00010 2.04373 R10 2.63351 0.00044 0.00000 0.00455 0.00451 2.63802 R11 4.31900 -0.00010 0.00000 0.00213 0.00211 4.32111 R12 2.05727 -0.00001 0.00000 0.00029 0.00029 2.05756 R13 2.61203 0.00106 0.00000 0.00165 0.00166 2.61369 R14 2.86466 -0.00003 0.00000 -0.00251 -0.00245 2.86221 R15 2.05411 0.00005 0.00000 0.00020 0.00020 2.05431 R16 2.66361 0.00104 0.00000 0.00405 0.00401 2.66762 R17 2.05430 0.00001 0.00000 -0.00001 -0.00001 2.05430 R18 2.61305 0.00056 0.00000 -0.00006 -0.00010 2.61295 R19 2.05827 0.00007 0.00000 -0.00022 -0.00022 2.05805 R20 2.86291 0.00045 0.00000 -0.00222 -0.00222 2.86069 R21 2.93885 -0.00009 0.00000 0.00450 0.00460 2.94345 R22 2.07736 -0.00024 0.00000 -0.00082 -0.00082 2.07654 R23 2.07348 0.00012 0.00000 0.00083 0.00083 2.07431 R24 2.07944 -0.00086 0.00000 -0.00280 -0.00280 2.07665 R25 2.07619 -0.00002 0.00000 -0.00013 -0.00013 2.07607 A1 1.93039 -0.00005 0.00000 -0.00100 -0.00101 1.92938 A2 1.91507 -0.00026 0.00000 -0.00764 -0.00765 1.90742 A3 1.90990 0.00012 0.00000 0.00726 0.00725 1.91715 A4 1.91586 0.00028 0.00000 0.00187 0.00186 1.91772 A5 1.91874 -0.00031 0.00000 -0.00067 -0.00069 1.91805 A6 1.87300 0.00024 0.00000 0.00021 0.00027 1.87327 A7 2.22521 -0.00019 0.00000 -0.00181 -0.00203 2.22318 A8 1.89885 0.00024 0.00000 0.00476 0.00488 1.90373 A9 1.86012 -0.00013 0.00000 0.00041 0.00018 1.86030 A10 2.03259 0.00001 0.00000 0.00202 0.00206 2.03465 A11 1.52459 0.00004 0.00000 0.00400 0.00411 1.52871 A12 1.81629 -0.00006 0.00000 -0.01574 -0.01559 1.80070 A13 2.21680 -0.00012 0.00000 0.00153 0.00135 2.21815 A14 1.90499 -0.00033 0.00000 -0.00460 -0.00454 1.90045 A15 1.87255 0.00039 0.00000 0.00296 0.00274 1.87529 A16 2.02699 0.00029 0.00000 0.00056 0.00067 2.02766 A17 1.57504 -0.00026 0.00000 -0.01299 -0.01291 1.56213 A18 1.75826 0.00022 0.00000 0.01730 0.01748 1.77574 A19 1.85115 -0.00024 0.00000 -0.00412 -0.00430 1.84685 A20 1.84648 0.00009 0.00000 0.00391 0.00376 1.85024 A21 1.72605 0.00006 0.00000 0.00326 0.00321 1.72926 A22 1.70885 -0.00033 0.00000 0.00078 0.00112 1.70997 A23 1.68160 0.00025 0.00000 -0.01671 -0.01699 1.66461 A24 2.07749 0.00011 0.00000 0.00090 0.00090 2.07839 A25 2.03278 0.00010 0.00000 -0.00624 -0.00584 2.02694 A26 2.07992 -0.00020 0.00000 0.01103 0.01053 2.09045 A27 2.10394 0.00004 0.00000 -0.00356 -0.00342 2.10052 A28 2.06335 -0.00024 0.00000 0.00237 0.00204 2.06540 A29 2.09160 0.00017 0.00000 -0.00050 -0.00033 2.09127 A30 2.09204 -0.00010 0.00000 -0.00299 -0.00279 2.08925 A31 2.07118 0.00025 0.00000 0.00143 0.00107 2.07224 A32 2.09105 -0.00013 0.00000 0.00211 0.00228 2.09333 A33 1.68988 -0.00042 0.00000 -0.00228 -0.00193 1.68796 A34 1.75071 0.00004 0.00000 -0.00706 -0.00705 1.74366 A35 1.60046 0.00055 0.00000 0.02226 0.02192 1.62238 A36 2.07201 0.00019 0.00000 0.00418 0.00414 2.07616 A37 2.13035 -0.00061 0.00000 -0.01198 -0.01247 2.11788 A38 2.01952 0.00035 0.00000 0.00279 0.00323 2.02276 A39 1.96471 0.00032 0.00000 0.00573 0.00410 1.96881 A40 1.87648 -0.00024 0.00000 0.00192 0.00229 1.87876 A41 1.93611 -0.00009 0.00000 -0.00777 -0.00715 1.92895 A42 1.90674 -0.00028 0.00000 -0.00072 -0.00021 1.90653 A43 1.93132 0.00010 0.00000 0.00220 0.00265 1.93397 A44 1.84343 0.00017 0.00000 -0.00176 -0.00201 1.84142 A45 1.95774 0.00042 0.00000 0.00993 0.00827 1.96601 A46 1.91499 0.00026 0.00000 0.00476 0.00522 1.92021 A47 1.90404 -0.00025 0.00000 -0.01036 -0.00977 1.89427 A48 1.94557 -0.00084 0.00000 -0.00751 -0.00702 1.93855 A49 1.90303 0.00035 0.00000 0.00180 0.00230 1.90532 A50 1.83398 0.00004 0.00000 0.00052 0.00027 1.83424 D1 -2.36852 -0.00026 0.00000 -0.00700 -0.00700 -2.37552 D2 1.78983 -0.00020 0.00000 -0.00204 -0.00203 1.78780 D3 -0.29487 -0.00012 0.00000 -0.00240 -0.00240 -0.29727 D4 2.35957 -0.00022 0.00000 -0.00979 -0.00978 2.34979 D5 -1.80026 -0.00041 0.00000 -0.00678 -0.00679 -1.80705 D6 0.28259 -0.00012 0.00000 -0.00479 -0.00479 0.27780 D7 -0.00316 0.00000 0.00000 0.00247 0.00247 -0.00069 D8 2.57570 -0.00021 0.00000 -0.00249 -0.00246 2.57325 D9 -1.81655 0.00008 0.00000 0.01671 0.01688 -1.79967 D10 -2.59819 -0.00016 0.00000 -0.00838 -0.00842 -2.60661 D11 -0.01934 -0.00036 0.00000 -0.01334 -0.01334 -0.03268 D12 1.87159 -0.00008 0.00000 0.00587 0.00600 1.87759 D13 1.73608 -0.00014 0.00000 0.00736 0.00722 1.74329 D14 -1.96825 -0.00034 0.00000 0.00240 0.00229 -1.96596 D15 -0.07732 -0.00006 0.00000 0.02160 0.02163 -0.05569 D16 0.19511 0.00015 0.00000 0.00878 0.00880 0.20391 D17 -2.46779 0.00009 0.00000 0.00077 0.00082 -2.46697 D18 2.17303 0.00008 0.00000 0.00371 0.00357 2.17660 D19 1.06234 0.00012 0.00000 -0.01906 -0.01889 1.04346 D20 -3.11065 0.00021 0.00000 -0.01709 -0.01683 -3.12747 D21 -1.07697 0.00069 0.00000 -0.01025 -0.00964 -1.08661 D22 -2.97874 -0.00009 0.00000 -0.01952 -0.01958 -2.99832 D23 -0.86854 0.00000 0.00000 -0.01756 -0.01752 -0.88607 D24 1.16514 0.00049 0.00000 -0.01072 -0.01034 1.15480 D25 -0.94316 -0.00007 0.00000 -0.01757 -0.01756 -0.96072 D26 1.16704 0.00002 0.00000 -0.01561 -0.01550 1.15154 D27 -3.08247 0.00050 0.00000 -0.00877 -0.00831 -3.09078 D28 -0.16364 0.00021 0.00000 0.01023 0.01021 -0.15344 D29 2.48352 -0.00009 0.00000 0.00646 0.00638 2.48990 D30 -2.13081 -0.00021 0.00000 0.00065 0.00077 -2.13004 D31 -3.04709 -0.00013 0.00000 -0.01804 -0.01828 -3.06536 D32 -0.93218 -0.00009 0.00000 -0.01606 -0.01620 -0.94838 D33 1.17449 -0.00031 0.00000 -0.00831 -0.00893 1.16555 D34 0.98141 0.00000 0.00000 -0.01520 -0.01524 0.96617 D35 3.09632 0.00004 0.00000 -0.01322 -0.01316 3.08316 D36 -1.08020 -0.00018 0.00000 -0.00548 -0.00589 -1.08610 D37 -1.05526 -0.00027 0.00000 -0.01472 -0.01477 -1.07003 D38 1.05965 -0.00023 0.00000 -0.01274 -0.01269 1.04696 D39 -3.11687 -0.00045 0.00000 -0.00500 -0.00542 -3.12229 D40 -1.72790 0.00008 0.00000 -0.00479 -0.00491 -1.73280 D41 1.17833 -0.00004 0.00000 -0.01292 -0.01292 1.16542 D42 0.10143 -0.00002 0.00000 -0.00020 -0.00016 0.10127 D43 3.00766 -0.00014 0.00000 -0.00833 -0.00817 2.99949 D44 2.77761 0.00003 0.00000 0.01151 0.01171 2.78932 D45 -0.59935 -0.00009 0.00000 0.00338 0.00370 -0.59564 D46 -1.07400 0.00000 0.00000 -0.06764 -0.06753 -1.14153 D47 3.10840 0.00032 0.00000 -0.07152 -0.07132 3.03708 D48 1.10085 0.00030 0.00000 -0.06642 -0.06647 1.03438 D49 -2.87605 -0.00023 0.00000 -0.06093 -0.06088 -2.93693 D50 1.30635 0.00009 0.00000 -0.06481 -0.06467 1.24168 D51 -0.70120 0.00007 0.00000 -0.05971 -0.05981 -0.76102 D52 0.71931 -0.00028 0.00000 -0.07407 -0.07401 0.64530 D53 -1.38147 0.00004 0.00000 -0.07794 -0.07780 -1.45927 D54 2.89416 0.00002 0.00000 -0.07284 -0.07295 2.82122 D55 -2.93388 0.00008 0.00000 0.02267 0.02258 -2.91130 D56 -0.04870 0.00015 0.00000 0.02537 0.02534 -0.02336 D57 -0.02593 -0.00005 0.00000 0.01417 0.01418 -0.01176 D58 2.85925 0.00001 0.00000 0.01686 0.01694 2.87619 D59 -1.12660 -0.00019 0.00000 -0.01125 -0.01116 -1.13776 D60 -2.97188 -0.00004 0.00000 -0.00275 -0.00286 -2.97474 D61 0.55462 0.00009 0.00000 0.01162 0.01129 0.56591 D62 1.75873 -0.00012 0.00000 -0.00932 -0.00916 1.74957 D63 -0.08655 0.00003 0.00000 -0.00082 -0.00085 -0.08741 D64 -2.84324 0.00015 0.00000 0.01355 0.01330 -2.82994 D65 1.35352 -0.00081 0.00000 -0.06944 -0.06951 1.28401 D66 -0.81890 -0.00021 0.00000 -0.07033 -0.07025 -0.88915 D67 -2.81933 -0.00026 0.00000 -0.06781 -0.06798 -2.88731 D68 -0.37678 -0.00058 0.00000 -0.07939 -0.07931 -0.45609 D69 -2.54921 0.00001 0.00000 -0.08028 -0.08005 -2.62925 D70 1.73355 -0.00004 0.00000 -0.07776 -0.07778 1.65578 D71 3.13895 -0.00043 0.00000 -0.06583 -0.06588 3.07306 D72 0.96652 0.00016 0.00000 -0.06672 -0.06663 0.89990 D73 -1.03390 0.00011 0.00000 -0.06420 -0.06435 -1.09826 D74 -0.22682 0.00057 0.00000 0.10234 0.10256 -0.12426 D75 1.92855 0.00059 0.00000 0.11031 0.11025 2.03880 D76 -2.33774 0.00038 0.00000 0.10773 0.10795 -2.22980 D77 1.85645 0.00028 0.00000 0.10790 0.10791 1.96436 D78 -2.27137 0.00030 0.00000 0.11587 0.11560 -2.15576 D79 -0.25447 0.00008 0.00000 0.11329 0.11330 -0.14118 D80 -2.40430 0.00038 0.00000 0.10660 0.10688 -2.29742 D81 -0.24893 0.00040 0.00000 0.11457 0.11456 -0.13436 D82 1.76797 0.00018 0.00000 0.11199 0.11226 1.88022 Item Value Threshold Converged? Maximum Force 0.001643 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.192931 0.001800 NO RMS Displacement 0.036018 0.001200 NO Predicted change in Energy=-3.660219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578582 0.030333 0.172475 2 6 0 -0.726643 -0.718966 -0.850429 3 6 0 -0.705842 0.662833 -0.895623 4 1 0 -2.867364 0.074053 1.226483 5 1 0 -0.407717 -1.405757 -1.622054 6 1 0 -0.365304 1.283616 -1.713115 7 1 0 -3.473706 0.002741 -0.473829 8 8 0 -1.784576 -1.131158 -0.050032 9 8 0 -1.781785 1.155444 -0.155056 10 6 0 1.077579 1.362812 0.352624 11 1 0 0.918044 2.438180 0.292274 12 6 0 0.762312 0.701167 1.525573 13 1 0 0.274280 1.229975 2.340411 14 6 0 0.808416 -0.709709 1.532247 15 1 0 0.364738 -1.259286 2.358609 16 6 0 1.138193 -1.369489 0.362701 17 1 0 1.023103 -2.451511 0.317311 18 6 0 2.131587 0.791716 -0.573109 19 6 0 2.098120 -0.764130 -0.639151 20 1 0 3.113089 1.117272 -0.201418 21 1 0 2.038812 1.226695 -1.576645 22 1 0 1.852786 -1.111367 -1.652486 23 1 0 3.104902 -1.155404 -0.438571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244429 0.000000 3 C 2.246786 1.382695 0.000000 4 H 1.093727 3.086281 3.085802 0.000000 5 H 3.161542 1.081112 2.212611 4.043992 0.000000 6 H 3.166192 2.210232 1.081494 4.045316 2.691249 7 H 1.104408 2.865143 2.876579 1.806598 3.564068 8 O 1.424436 1.389158 2.257676 2.062633 2.107700 9 O 1.417053 2.260593 1.395980 2.063138 3.255749 10 C 3.895570 3.006052 2.286631 4.241120 3.710853 11 H 4.247173 3.738761 2.683274 4.559732 4.494235 12 C 3.666398 3.143112 2.831808 3.695575 3.964298 13 H 3.778612 3.870617 3.428441 3.528019 4.807633 14 C 3.724029 2.834366 3.173547 3.770826 3.451532 15 H 3.886571 3.432344 3.928195 3.675049 4.057563 16 C 3.976192 2.317860 3.018969 4.344469 2.516029 17 H 4.376375 2.725241 3.762924 4.726605 2.627162 18 C 4.829213 3.244772 2.858606 5.361257 3.518130 19 C 4.812635 2.833013 3.156613 5.370211 2.767129 20 H 5.806579 4.305407 3.908026 6.236427 4.558504 21 H 5.080456 3.458428 2.883549 5.766859 3.594074 22 H 4.926560 2.729602 3.204249 5.654512 2.279795 23 H 5.837923 3.878253 4.246958 6.320754 3.715077 6 7 8 9 10 6 H 0.000000 7 H 3.583105 0.000000 8 O 3.257501 2.078098 0.000000 9 O 2.109596 2.071941 2.289015 0.000000 10 C 2.521003 4.821515 3.817584 2.911477 0.000000 11 H 2.646051 5.079936 4.490157 3.022349 1.088812 12 C 3.478486 4.735954 3.510925 3.082745 1.383104 13 H 4.104024 4.844941 3.940566 3.234241 2.148076 14 C 3.985389 4.782101 3.066730 3.610391 2.399854 15 H 4.855744 4.934477 3.230715 4.093531 3.377502 16 C 3.688966 4.883892 2.961373 3.894821 2.732991 17 H 4.472300 5.183680 3.124313 4.593544 3.814875 18 C 2.788555 5.661417 4.394018 3.952410 1.514617 19 C 3.378627 5.626781 3.944249 4.355775 2.559102 20 H 3.796329 6.685975 5.391241 4.895243 2.123807 21 H 2.408658 5.753444 4.744293 4.077125 2.159762 22 H 3.264895 5.567943 3.974752 4.537713 3.277648 23 H 4.428951 6.679867 4.904952 5.412958 3.328279 11 12 13 14 15 11 H 0.000000 12 C 2.135999 0.000000 13 H 2.463545 1.087093 0.000000 14 C 3.385078 1.411645 2.168133 0.000000 15 H 4.271668 2.166885 2.490970 1.087088 0.000000 16 C 3.814678 2.404407 3.378593 1.382715 2.143368 17 H 4.890883 3.386338 4.266966 2.134487 2.453924 18 C 2.220905 2.507505 3.482852 2.904752 3.990406 19 C 3.537644 2.935559 4.022516 2.526117 3.498051 20 H 2.608976 2.946489 3.812143 3.413938 4.444683 21 H 2.493326 3.395495 4.296150 3.863773 4.946600 22 H 4.153929 3.817653 4.890479 3.375583 4.280777 23 H 4.269699 3.576653 4.628735 3.058859 3.917079 16 17 18 19 20 16 C 0.000000 17 H 1.089072 0.000000 18 C 2.556048 3.541201 0.000000 19 C 1.513812 2.217596 1.557607 0.000000 20 H 3.225279 4.168133 1.098857 2.182074 0.000000 21 H 3.363383 4.260039 1.097678 2.201318 1.748512 22 H 2.153659 2.522788 2.205564 1.098913 2.942922 23 H 2.134436 2.566152 2.180991 1.098607 2.285030 21 22 23 21 H 0.000000 22 H 2.346677 0.000000 23 H 2.847132 1.744512 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586505 -0.004505 0.213837 2 6 0 0.761722 0.697112 -0.888598 3 6 0 0.751758 -0.685547 -0.889762 4 1 0 2.843128 -0.012146 1.277005 5 1 0 0.461919 1.356293 -1.691343 6 1 0 0.440692 -1.334866 -1.696764 7 1 0 3.500814 0.009344 -0.405489 8 8 0 1.791778 1.143014 -0.070113 9 8 0 1.807830 -1.145733 -0.101283 10 6 0 -1.064271 -1.359055 0.325600 11 1 0 -0.895618 -2.434526 0.304888 12 6 0 -0.789643 -0.657694 1.485622 13 1 0 -0.323221 -1.156271 2.331580 14 6 0 -0.845567 0.752266 1.445329 15 1 0 -0.431199 1.331510 2.266630 16 6 0 -1.143831 1.371607 0.245597 17 1 0 -1.034799 2.452483 0.168814 18 6 0 -2.093279 -0.826193 -0.649729 19 6 0 -2.068433 0.726950 -0.764925 20 1 0 -3.083468 -1.147322 -0.297752 21 1 0 -1.966810 -1.292390 -1.635408 22 1 0 -1.794524 1.043421 -1.781011 23 1 0 -3.083541 1.116574 -0.607808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535065 0.9982792 0.9270432 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0936484489 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005004 0.000102 -0.001341 Ang= 0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490456863 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066731 -0.002012314 0.000152682 2 6 0.000689169 -0.000441967 -0.000622516 3 6 -0.000958308 0.000610607 0.000158671 4 1 -0.000001912 0.000175979 -0.000020599 5 1 0.000266542 -0.000101027 0.000076013 6 1 -0.000117127 -0.000047120 -0.000054276 7 1 -0.000001448 -0.000223611 -0.000006706 8 8 -0.001497792 0.001107424 0.000297605 9 8 0.001693367 0.001039430 -0.000021916 10 6 0.000157357 0.000200701 0.000307070 11 1 -0.000064173 -0.000017320 0.000015580 12 6 -0.000047791 -0.000124791 0.000092379 13 1 -0.000067684 -0.000069215 -0.000030507 14 6 -0.000124055 -0.000019886 -0.000137133 15 1 0.000018322 -0.000057168 0.000019228 16 6 -0.000339777 -0.000060236 0.000261268 17 1 0.000054300 0.000030207 0.000025699 18 6 -0.000171462 -0.000394520 -0.000578625 19 6 0.000576093 0.000454106 0.000016161 20 1 0.000057850 -0.000166907 -0.000121257 21 1 -0.000189416 0.000038985 -0.000065388 22 1 0.000077495 0.000021451 -0.000013281 23 1 0.000057182 0.000057192 0.000249847 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012314 RMS 0.000478493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360129 RMS 0.000196380 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00064 0.00267 0.00451 0.00515 Eigenvalues --- 0.01346 0.01451 0.01504 0.01609 0.02306 Eigenvalues --- 0.02390 0.02538 0.02840 0.03222 0.03518 Eigenvalues --- 0.03621 0.04083 0.04364 0.04647 0.05188 Eigenvalues --- 0.05189 0.05473 0.07194 0.07225 0.07509 Eigenvalues --- 0.07546 0.07946 0.08543 0.09217 0.09482 Eigenvalues --- 0.09667 0.10159 0.10680 0.10969 0.11810 Eigenvalues --- 0.11868 0.12638 0.14558 0.18563 0.18991 Eigenvalues --- 0.23158 0.25528 0.25812 0.25854 0.28653 Eigenvalues --- 0.29255 0.29888 0.30415 0.31515 0.31910 Eigenvalues --- 0.31980 0.32752 0.33970 0.35270 0.35270 Eigenvalues --- 0.35966 0.36059 0.37379 0.38792 0.39105 Eigenvalues --- 0.41520 0.41606 0.43859 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56269 0.56077 -0.17461 0.17452 0.15653 D17 R5 D61 D45 D68 1 -0.15531 -0.12363 -0.11905 0.11623 0.11459 RFO step: Lambda0=6.008815978D-08 Lambda=-2.65526437D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04004899 RMS(Int)= 0.00099371 Iteration 2 RMS(Cart)= 0.00124473 RMS(Int)= 0.00029155 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00029155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06684 -0.00001 0.00000 -0.00016 -0.00016 2.06668 R2 2.08703 0.00001 0.00000 0.00003 0.00003 2.08706 R3 2.69179 -0.00118 0.00000 -0.01451 -0.01432 2.67748 R4 2.67784 0.00136 0.00000 0.01474 0.01494 2.69278 R5 2.61291 0.00037 0.00000 0.00097 0.00068 2.61359 R6 2.04300 0.00009 0.00000 0.00049 0.00049 2.04349 R7 2.62513 0.00071 0.00000 0.00923 0.00915 2.63428 R8 4.38012 0.00010 0.00000 -0.02835 -0.02835 4.35177 R9 2.04373 -0.00002 0.00000 -0.00020 -0.00020 2.04353 R10 2.63802 -0.00066 0.00000 -0.00919 -0.00927 2.62875 R11 4.32111 -0.00012 0.00000 0.03283 0.03279 4.35390 R12 2.05756 -0.00001 0.00000 0.00013 0.00013 2.05769 R13 2.61369 0.00014 0.00000 -0.00155 -0.00152 2.61217 R14 2.86221 0.00035 0.00000 -0.00085 -0.00089 2.86132 R15 2.05431 -0.00003 0.00000 0.00003 0.00003 2.05433 R16 2.66762 -0.00008 0.00000 -0.00001 0.00011 2.66773 R17 2.05430 0.00004 0.00000 0.00004 0.00004 2.05434 R18 2.61295 -0.00015 0.00000 -0.00055 -0.00047 2.61248 R19 2.05805 -0.00004 0.00000 -0.00010 -0.00010 2.05794 R20 2.86069 0.00037 0.00000 0.00192 0.00191 2.86260 R21 2.94345 -0.00036 0.00000 0.00256 0.00248 2.94594 R22 2.07654 -0.00004 0.00000 -0.00018 -0.00018 2.07636 R23 2.07431 0.00009 0.00000 0.00101 0.00101 2.07532 R24 2.07665 -0.00001 0.00000 -0.00079 -0.00079 2.07585 R25 2.07607 0.00008 0.00000 0.00004 0.00004 2.07610 A1 1.92938 0.00000 0.00000 0.00013 0.00011 1.92949 A2 1.90742 0.00009 0.00000 0.00910 0.00907 1.91649 A3 1.91715 -0.00014 0.00000 -0.00944 -0.00946 1.90768 A4 1.91772 -0.00015 0.00000 -0.00016 -0.00014 1.91757 A5 1.91805 0.00016 0.00000 0.00014 0.00015 1.91819 A6 1.87327 0.00004 0.00000 0.00028 0.00029 1.87356 A7 2.22318 0.00008 0.00000 -0.00003 -0.00017 2.22302 A8 1.90373 -0.00023 0.00000 -0.00414 -0.00419 1.89954 A9 1.86030 -0.00003 0.00000 0.00906 0.00849 1.86880 A10 2.03465 0.00014 0.00000 -0.00382 -0.00375 2.03090 A11 1.52871 0.00001 0.00000 0.01198 0.01216 1.54086 A12 1.80070 0.00009 0.00000 -0.00729 -0.00690 1.79380 A13 2.21815 -0.00006 0.00000 0.00134 0.00112 2.21927 A14 1.90045 0.00017 0.00000 0.00469 0.00462 1.90507 A15 1.87529 -0.00006 0.00000 -0.00752 -0.00810 1.86719 A16 2.02766 -0.00001 0.00000 0.00611 0.00613 2.03380 A17 1.56213 0.00006 0.00000 -0.01709 -0.01688 1.54526 A18 1.77574 -0.00021 0.00000 0.00446 0.00483 1.78058 A19 1.84685 0.00018 0.00000 0.00464 0.00431 1.85117 A20 1.85024 -0.00016 0.00000 -0.00423 -0.00455 1.84569 A21 1.72926 -0.00007 0.00000 0.00322 0.00333 1.73260 A22 1.70997 -0.00003 0.00000 -0.00843 -0.00820 1.70177 A23 1.66461 0.00001 0.00000 -0.02037 -0.02058 1.64403 A24 2.07839 0.00000 0.00000 -0.00149 -0.00150 2.07689 A25 2.02694 0.00004 0.00000 -0.00276 -0.00252 2.02442 A26 2.09045 0.00001 0.00000 0.01560 0.01501 2.10546 A27 2.10052 0.00004 0.00000 -0.00373 -0.00356 2.09696 A28 2.06540 -0.00001 0.00000 0.00407 0.00370 2.06910 A29 2.09127 -0.00003 0.00000 -0.00167 -0.00148 2.08979 A30 2.08925 0.00003 0.00000 0.00158 0.00175 2.09100 A31 2.07224 0.00005 0.00000 -0.00357 -0.00389 2.06835 A32 2.09333 -0.00006 0.00000 0.00312 0.00328 2.09661 A33 1.68796 -0.00005 0.00000 0.01223 0.01242 1.70037 A34 1.74366 0.00005 0.00000 -0.00584 -0.00569 1.73797 A35 1.62238 0.00003 0.00000 0.01625 0.01600 1.63839 A36 2.07616 -0.00005 0.00000 0.00111 0.00111 2.07727 A37 2.11788 0.00001 0.00000 -0.00852 -0.00915 2.10874 A38 2.02276 0.00003 0.00000 -0.00158 -0.00128 2.02148 A39 1.96881 0.00002 0.00000 0.00095 -0.00074 1.96808 A40 1.87876 0.00006 0.00000 0.00542 0.00593 1.88469 A41 1.92895 -0.00002 0.00000 -0.00568 -0.00514 1.92381 A42 1.90653 -0.00021 0.00000 -0.00100 -0.00045 1.90609 A43 1.93397 0.00010 0.00000 0.00327 0.00371 1.93769 A44 1.84142 0.00004 0.00000 -0.00311 -0.00336 1.83806 A45 1.96601 0.00002 0.00000 0.00457 0.00293 1.96894 A46 1.92021 -0.00003 0.00000 -0.00029 0.00026 1.92047 A47 1.89427 0.00002 0.00000 -0.00727 -0.00680 1.88746 A48 1.93855 -0.00004 0.00000 -0.00170 -0.00129 1.93725 A49 1.90532 -0.00001 0.00000 0.00135 0.00194 1.90726 A50 1.83424 0.00005 0.00000 0.00306 0.00280 1.83705 D1 -2.37552 0.00013 0.00000 0.01709 0.01709 -2.35843 D2 1.78780 0.00016 0.00000 0.01123 0.01121 1.79901 D3 -0.29727 0.00003 0.00000 0.01099 0.01094 -0.28632 D4 2.34979 0.00018 0.00000 0.01697 0.01698 2.36678 D5 -1.80705 0.00019 0.00000 0.01109 0.01111 -1.79594 D6 0.27780 0.00012 0.00000 0.01114 0.01119 0.28900 D7 -0.00069 0.00006 0.00000 -0.00453 -0.00454 -0.00523 D8 2.57325 0.00025 0.00000 0.02054 0.02061 2.59386 D9 -1.79967 0.00006 0.00000 0.02423 0.02441 -1.77527 D10 -2.60661 0.00005 0.00000 0.01304 0.01296 -2.59365 D11 -0.03268 0.00025 0.00000 0.03811 0.03812 0.00544 D12 1.87759 0.00006 0.00000 0.04181 0.04191 1.91950 D13 1.74329 0.00008 0.00000 0.01891 0.01871 1.76200 D14 -1.96596 0.00027 0.00000 0.04398 0.04386 -1.92209 D15 -0.05569 0.00008 0.00000 0.04768 0.04766 -0.00803 D16 0.20391 -0.00008 0.00000 -0.02895 -0.02886 0.17506 D17 -2.46697 -0.00008 0.00000 -0.01485 -0.01479 -2.48176 D18 2.17660 -0.00017 0.00000 -0.02383 -0.02418 2.15242 D19 1.04346 -0.00002 0.00000 -0.04043 -0.04051 1.00295 D20 -3.12747 -0.00008 0.00000 -0.03733 -0.03734 3.11838 D21 -1.08661 -0.00004 0.00000 -0.03620 -0.03596 -1.12257 D22 -2.99832 0.00006 0.00000 -0.03465 -0.03467 -3.03300 D23 -0.88607 0.00000 0.00000 -0.03155 -0.03150 -0.91757 D24 1.15480 0.00005 0.00000 -0.03042 -0.03012 1.12467 D25 -0.96072 0.00021 0.00000 -0.03622 -0.03614 -0.99686 D26 1.15154 0.00015 0.00000 -0.03311 -0.03297 1.11857 D27 -3.09078 0.00020 0.00000 -0.03198 -0.03159 -3.12237 D28 -0.15344 -0.00012 0.00000 -0.02879 -0.02890 -0.18234 D29 2.48990 0.00002 0.00000 -0.00848 -0.00852 2.48138 D30 -2.13004 -0.00002 0.00000 -0.02418 -0.02379 -2.15384 D31 -3.06536 -0.00002 0.00000 -0.03717 -0.03716 -3.10252 D32 -0.94838 -0.00005 0.00000 -0.04017 -0.04010 -0.98847 D33 1.16555 -0.00005 0.00000 -0.03026 -0.03052 1.13503 D34 0.96617 0.00003 0.00000 -0.02999 -0.03004 0.93613 D35 3.08316 0.00000 0.00000 -0.03300 -0.03298 3.05018 D36 -1.08610 0.00000 0.00000 -0.02309 -0.02341 -1.10950 D37 -1.07003 0.00005 0.00000 -0.03278 -0.03292 -1.10295 D38 1.04696 0.00002 0.00000 -0.03579 -0.03586 1.01110 D39 -3.12229 0.00002 0.00000 -0.02587 -0.02629 3.13460 D40 -1.73280 0.00010 0.00000 -0.00605 -0.00629 -1.73909 D41 1.16542 0.00008 0.00000 -0.01238 -0.01258 1.15284 D42 0.10127 -0.00001 0.00000 -0.00785 -0.00780 0.09347 D43 2.99949 -0.00002 0.00000 -0.01418 -0.01409 2.98540 D44 2.78932 0.00010 0.00000 0.01917 0.01946 2.80878 D45 -0.59564 0.00009 0.00000 0.01284 0.01317 -0.58248 D46 -1.14153 -0.00019 0.00000 -0.06295 -0.06262 -1.20415 D47 3.03708 0.00002 0.00000 -0.06595 -0.06562 2.97146 D48 1.03438 -0.00005 0.00000 -0.06231 -0.06223 0.97215 D49 -2.93693 -0.00012 0.00000 -0.05534 -0.05519 -2.99212 D50 1.24168 0.00009 0.00000 -0.05834 -0.05819 1.18349 D51 -0.76102 0.00002 0.00000 -0.05470 -0.05480 -0.81582 D52 0.64530 -0.00022 0.00000 -0.08173 -0.08175 0.56356 D53 -1.45927 -0.00001 0.00000 -0.08473 -0.08475 -1.54402 D54 2.82122 -0.00008 0.00000 -0.08109 -0.08136 2.73985 D55 -2.91130 -0.00001 0.00000 0.01365 0.01362 -2.89768 D56 -0.02336 0.00005 0.00000 0.01907 0.01910 -0.00426 D57 -0.01176 -0.00001 0.00000 0.00705 0.00705 -0.00470 D58 2.87619 0.00005 0.00000 0.01247 0.01254 2.88872 D59 -1.13776 -0.00006 0.00000 -0.01194 -0.01176 -1.14952 D60 -2.97474 -0.00007 0.00000 -0.01279 -0.01293 -2.98767 D61 0.56591 -0.00005 0.00000 0.01337 0.01307 0.57898 D62 1.74957 0.00001 0.00000 -0.00674 -0.00649 1.74308 D63 -0.08741 0.00000 0.00000 -0.00758 -0.00766 -0.09507 D64 -2.82994 0.00002 0.00000 0.01857 0.01834 -2.81160 D65 1.28401 -0.00011 0.00000 -0.05734 -0.05762 1.22640 D66 -0.88915 -0.00004 0.00000 -0.05824 -0.05827 -0.94742 D67 -2.88731 -0.00010 0.00000 -0.05771 -0.05799 -2.94529 D68 -0.45609 -0.00008 0.00000 -0.08064 -0.08069 -0.53678 D69 -2.62925 0.00000 0.00000 -0.08154 -0.08134 -2.71060 D70 1.65578 -0.00006 0.00000 -0.08101 -0.08106 1.57471 D71 3.07306 -0.00004 0.00000 -0.05588 -0.05607 3.01699 D72 0.89990 0.00004 0.00000 -0.05679 -0.05672 0.84318 D73 -1.09826 -0.00002 0.00000 -0.05625 -0.05644 -1.15470 D74 -0.12426 0.00018 0.00000 0.10641 0.10638 -0.01788 D75 2.03880 0.00011 0.00000 0.10814 0.10792 2.14672 D76 -2.22980 0.00015 0.00000 0.11169 0.11173 -2.11806 D77 1.96436 0.00013 0.00000 0.11316 0.11307 2.07744 D78 -2.15576 0.00006 0.00000 0.11489 0.11462 -2.04115 D79 -0.14118 0.00010 0.00000 0.11844 0.11843 -0.02275 D80 -2.29742 0.00011 0.00000 0.11066 0.11085 -2.18657 D81 -0.13436 0.00004 0.00000 0.11240 0.11240 -0.02197 D82 1.88022 0.00008 0.00000 0.11595 0.11621 1.99643 Item Value Threshold Converged? Maximum Force 0.001360 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.193767 0.001800 NO RMS Displacement 0.040014 0.001200 NO Predicted change in Energy=-1.642009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578898 0.001861 0.171611 2 6 0 -0.716115 -0.697406 -0.869960 3 6 0 -0.715933 0.685619 -0.878893 4 1 0 -2.868043 0.012866 1.226280 5 1 0 -0.385697 -1.358899 -1.659016 6 1 0 -0.380238 1.333562 -1.676938 7 1 0 -3.473718 0.000150 -0.475729 8 8 0 -1.787755 -1.142350 -0.097397 9 8 0 -1.778985 1.147130 -0.109463 10 6 0 1.103775 1.366327 0.359510 11 1 0 0.959780 2.444264 0.304940 12 6 0 0.782507 0.705803 1.530516 13 1 0 0.311816 1.243984 2.349425 14 6 0 0.789012 -0.705885 1.532464 15 1 0 0.327475 -1.247237 2.354494 16 6 0 1.111550 -1.365846 0.361297 17 1 0 0.979633 -2.445617 0.309836 18 6 0 2.117020 0.782710 -0.602445 19 6 0 2.111634 -0.776175 -0.611740 20 1 0 3.112616 1.139039 -0.303955 21 1 0 1.956351 1.183242 -1.612312 22 1 0 1.925974 -1.163115 -1.622925 23 1 0 3.110680 -1.143965 -0.340410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245842 0.000000 3 C 2.245378 1.383054 0.000000 4 H 1.093642 3.086990 3.084790 0.000000 5 H 3.164331 1.081368 2.213075 4.045827 0.000000 6 H 3.166176 2.211077 1.081387 4.045008 2.692526 7 H 1.104424 2.871650 2.870154 1.806610 3.575339 8 O 1.416860 1.394001 2.258541 2.062443 2.109813 9 O 1.424958 2.260611 1.391077 2.063205 3.259225 10 C 3.931814 3.013734 2.303984 4.284680 3.704029 11 H 4.301785 3.749547 2.702278 4.627396 4.486812 12 C 3.693400 3.158662 2.837425 3.728167 3.975023 13 H 3.826483 3.897445 3.433668 3.590071 4.830023 14 C 3.700763 2.834982 3.164773 3.739573 3.462934 15 H 3.843466 3.433438 3.908890 3.615530 4.077909 16 C 3.940306 2.302860 3.014344 4.299559 2.514649 17 H 4.321157 2.706237 3.754019 4.657104 2.630867 18 C 4.822918 3.207641 2.848065 5.365422 3.459252 19 C 4.818722 2.840607 3.194268 5.366386 2.770022 20 H 5.823459 4.283932 3.897939 6.275202 4.507114 21 H 5.014632 3.351119 2.815428 5.718581 3.456856 22 H 4.987124 2.786480 3.309240 5.699430 2.320228 23 H 5.826353 3.888984 4.275548 6.287917 3.742936 6 7 8 9 10 6 H 0.000000 7 H 3.576382 0.000000 8 O 3.256715 2.071452 0.000000 9 O 2.109082 2.078902 2.289529 0.000000 10 C 2.520018 4.849485 3.855278 2.928872 0.000000 11 H 2.637640 5.122405 4.535926 3.058613 1.088881 12 C 3.468979 4.757984 3.559777 3.073360 1.382302 13 H 4.086388 4.884556 4.011200 3.229080 2.145211 14 C 3.978286 4.764682 3.080045 3.567100 2.401866 15 H 4.838784 4.900531 3.239902 4.030044 3.378361 16 C 3.696841 4.857081 2.943861 3.858997 2.732184 17 H 4.480928 5.141130 3.085900 4.549024 3.814288 18 C 2.773855 5.646663 4.382716 3.943943 1.514144 19 C 3.434395 5.640686 3.950173 4.369017 2.559184 20 H 3.758051 6.686282 5.409347 4.895473 2.127742 21 H 2.342311 5.672493 4.660652 4.026487 2.156036 22 H 3.399253 5.641446 4.014903 4.621095 3.317248 23 H 4.484524 6.684430 4.904459 5.404746 3.289243 11 12 13 14 15 11 H 0.000000 12 C 2.134411 0.000000 13 H 2.457733 1.087107 0.000000 14 C 3.385176 1.411704 2.167286 0.000000 15 H 4.269387 2.168032 2.491276 1.087112 0.000000 16 C 3.813547 2.401472 3.376898 1.382466 2.145152 17 H 4.889924 3.385316 4.268379 2.134906 2.458058 18 C 2.218854 2.517213 3.490712 2.921875 4.008322 19 C 3.540946 2.924397 4.011096 2.520295 3.493376 20 H 2.590187 2.997063 3.859524 3.489314 4.529755 21 H 2.501836 3.388691 4.289936 3.849818 4.929099 22 H 4.202781 3.839864 4.917235 3.385000 4.287440 23 H 4.232993 3.513174 4.557538 3.014915 3.875487 16 17 18 19 20 16 C 0.000000 17 H 1.089017 0.000000 18 C 2.560480 3.542316 0.000000 19 C 1.514821 2.217604 1.558922 0.000000 20 H 3.274335 4.216173 1.098761 2.182828 0.000000 21 H 3.332667 4.221049 1.098214 2.205577 1.746625 22 H 2.154419 2.505183 2.205473 1.098493 2.906494 23 H 2.130292 2.580403 2.183598 1.098627 2.283295 21 22 23 21 H 0.000000 22 H 2.346577 0.000000 23 H 2.892422 1.746064 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586547 -0.001381 0.213772 2 6 0 0.757202 0.694638 -0.887527 3 6 0 0.757064 -0.688409 -0.891989 4 1 0 2.842725 -0.008991 1.276960 5 1 0 0.451614 1.353596 -1.688620 6 1 0 0.446260 -1.338909 -1.697997 7 1 0 3.501080 -0.001827 -0.405407 8 8 0 1.804353 1.142008 -0.083428 9 8 0 1.795575 -1.147500 -0.088358 10 6 0 -1.100421 -1.364979 0.291372 11 1 0 -0.954979 -2.443097 0.244796 12 6 0 -0.815642 -0.700690 1.469667 13 1 0 -0.370758 -1.236249 2.304566 14 6 0 -0.821967 0.710998 1.466847 15 1 0 -0.386146 1.254977 2.301089 16 6 0 -1.107786 1.367185 0.284081 17 1 0 -0.974148 2.446776 0.233259 18 6 0 -2.083137 -0.784410 -0.703535 19 6 0 -2.077201 0.774436 -0.717700 20 1 0 -3.087601 -1.139703 -0.435027 21 1 0 -1.891183 -1.188221 -1.706612 22 1 0 -1.860093 1.158087 -1.723862 23 1 0 -3.084145 1.143171 -0.478785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9504985 0.9979682 0.9269302 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9342945080 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.011992 0.000181 0.003641 Ang= -1.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490554671 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018790 0.002683811 -0.000023363 2 6 -0.001238176 0.000271107 0.000002452 3 6 0.000888863 -0.000253196 -0.000311836 4 1 -0.000029095 -0.000273490 0.000024337 5 1 -0.000121128 0.000116221 -0.000006885 6 1 0.000018192 0.000118225 0.000114450 7 1 0.000016874 0.000343121 -0.000020493 8 8 0.001859217 -0.001393043 0.000041760 9 8 -0.001700870 -0.001643790 0.000164047 10 6 0.000113658 0.000380826 0.000064114 11 1 0.000075786 0.000033775 0.000031423 12 6 -0.000220634 0.000031436 0.000007370 13 1 0.000012166 0.000022019 -0.000002213 14 6 0.000050495 0.000000066 -0.000130149 15 1 -0.000049855 0.000037909 -0.000030887 16 6 0.000309434 -0.000312586 0.000059247 17 1 -0.000101637 0.000021787 0.000048634 18 6 0.000178909 -0.000633049 0.000104953 19 6 -0.000205449 0.000440143 -0.000179106 20 1 0.000070475 -0.000129204 -0.000010676 21 1 -0.000055192 -0.000148570 -0.000041998 22 1 0.000107121 0.000124352 -0.000044081 23 1 0.000039636 0.000162129 0.000138900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683811 RMS 0.000568806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001692148 RMS 0.000231053 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 5 7 8 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03874 0.00055 0.00090 0.00297 0.00534 Eigenvalues --- 0.01344 0.01451 0.01502 0.01608 0.02306 Eigenvalues --- 0.02421 0.02539 0.02823 0.03209 0.03542 Eigenvalues --- 0.03643 0.04084 0.04361 0.04665 0.05185 Eigenvalues --- 0.05194 0.05472 0.07193 0.07228 0.07511 Eigenvalues --- 0.07541 0.07941 0.08547 0.09219 0.09623 Eigenvalues --- 0.09799 0.10082 0.10670 0.11014 0.11808 Eigenvalues --- 0.11868 0.12660 0.14570 0.18611 0.18990 Eigenvalues --- 0.23349 0.25504 0.25785 0.25892 0.28667 Eigenvalues --- 0.29362 0.29891 0.30416 0.31517 0.31911 Eigenvalues --- 0.31964 0.32738 0.33965 0.35270 0.35271 Eigenvalues --- 0.35966 0.36058 0.37345 0.38794 0.39100 Eigenvalues --- 0.41540 0.41602 0.43863 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 0.56374 0.55985 -0.17486 0.17449 0.15315 D17 R5 D61 D45 D68 1 -0.15217 -0.12374 -0.11823 0.11749 0.11270 RFO step: Lambda0=1.973168199D-06 Lambda=-7.65662673D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01057736 RMS(Int)= 0.00006778 Iteration 2 RMS(Cart)= 0.00008535 RMS(Int)= 0.00001735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06668 0.00003 0.00000 -0.00010 -0.00010 2.06658 R2 2.08706 0.00000 0.00000 0.00022 0.00022 2.08728 R3 2.67748 0.00163 0.00000 0.00943 0.00943 2.68691 R4 2.69278 -0.00169 0.00000 -0.01071 -0.01071 2.68207 R5 2.61359 -0.00024 0.00000 0.00034 0.00033 2.61392 R6 2.04349 -0.00010 0.00000 0.00020 0.00020 2.04369 R7 2.63428 -0.00061 0.00000 -0.00209 -0.00209 2.63219 R8 4.35177 0.00014 0.00000 -0.00943 -0.00944 4.34234 R9 2.04353 -0.00001 0.00000 -0.00014 -0.00014 2.04338 R10 2.62875 0.00055 0.00000 0.00311 0.00312 2.63187 R11 4.35390 0.00019 0.00000 0.00158 0.00158 4.35548 R12 2.05769 0.00002 0.00000 0.00009 0.00009 2.05778 R13 2.61217 -0.00002 0.00000 0.00048 0.00048 2.61266 R14 2.86132 0.00022 0.00000 0.00073 0.00074 2.86205 R15 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 R16 2.66773 0.00002 0.00000 -0.00044 -0.00043 2.66730 R17 2.05434 -0.00002 0.00000 -0.00009 -0.00009 2.05425 R18 2.61248 -0.00006 0.00000 0.00080 0.00080 2.61328 R19 2.05794 -0.00001 0.00000 -0.00015 -0.00015 2.05779 R20 2.86260 0.00008 0.00000 -0.00035 -0.00036 2.86224 R21 2.94594 -0.00058 0.00000 -0.00184 -0.00184 2.94409 R22 2.07636 0.00002 0.00000 -0.00005 -0.00005 2.07631 R23 2.07532 -0.00001 0.00000 0.00025 0.00025 2.07558 R24 2.07585 -0.00002 0.00000 -0.00035 -0.00035 2.07550 R25 2.07610 0.00002 0.00000 0.00015 0.00015 2.07625 A1 1.92949 0.00000 0.00000 0.00032 0.00031 1.92980 A2 1.91649 -0.00018 0.00000 -0.00534 -0.00533 1.91116 A3 1.90768 0.00023 0.00000 0.00568 0.00568 1.91337 A4 1.91757 0.00027 0.00000 0.00062 0.00063 1.91821 A5 1.91819 -0.00026 0.00000 -0.00044 -0.00044 1.91776 A6 1.87356 -0.00007 0.00000 -0.00086 -0.00088 1.87268 A7 2.22302 -0.00011 0.00000 -0.00401 -0.00403 2.21899 A8 1.89954 0.00023 0.00000 0.00245 0.00245 1.90200 A9 1.86880 -0.00002 0.00000 0.00099 0.00096 1.86976 A10 2.03090 -0.00003 0.00000 0.00133 0.00136 2.03225 A11 1.54086 0.00005 0.00000 0.00700 0.00703 1.54789 A12 1.79380 -0.00024 0.00000 -0.00897 -0.00897 1.78483 A13 2.21927 0.00006 0.00000 0.00351 0.00350 2.22278 A14 1.90507 -0.00020 0.00000 -0.00370 -0.00370 1.90138 A15 1.86719 0.00006 0.00000 -0.00024 -0.00027 1.86692 A16 2.03380 0.00007 0.00000 -0.00085 -0.00085 2.03294 A17 1.54526 -0.00002 0.00000 -0.00249 -0.00247 1.54278 A18 1.78058 0.00012 0.00000 0.00559 0.00562 1.78620 A19 1.85117 -0.00032 0.00000 -0.00448 -0.00451 1.84666 A20 1.84569 0.00034 0.00000 0.00259 0.00256 1.84825 A21 1.73260 0.00007 0.00000 0.00362 0.00362 1.73622 A22 1.70177 -0.00015 0.00000 -0.00397 -0.00395 1.69782 A23 1.64403 0.00009 0.00000 -0.00286 -0.00287 1.64116 A24 2.07689 -0.00001 0.00000 0.00042 0.00043 2.07731 A25 2.02442 0.00011 0.00000 -0.00081 -0.00079 2.02363 A26 2.10546 -0.00010 0.00000 0.00178 0.00174 2.10720 A27 2.09696 -0.00001 0.00000 -0.00049 -0.00048 2.09648 A28 2.06910 -0.00003 0.00000 0.00016 0.00014 2.06924 A29 2.08979 0.00005 0.00000 0.00050 0.00051 2.09030 A30 2.09100 -0.00004 0.00000 -0.00076 -0.00075 2.09025 A31 2.06835 0.00005 0.00000 0.00016 0.00014 2.06850 A32 2.09661 -0.00001 0.00000 0.00028 0.00029 2.09690 A33 1.70037 -0.00014 0.00000 0.00037 0.00039 1.70076 A34 1.73797 -0.00002 0.00000 -0.00209 -0.00209 1.73588 A35 1.63839 0.00014 0.00000 0.00698 0.00697 1.64535 A36 2.07727 0.00001 0.00000 -0.00068 -0.00068 2.07659 A37 2.10874 -0.00008 0.00000 -0.00347 -0.00350 2.10523 A38 2.02148 0.00009 0.00000 0.00198 0.00200 2.02348 A39 1.96808 0.00009 0.00000 0.00111 0.00102 1.96910 A40 1.88469 0.00003 0.00000 0.00184 0.00186 1.88655 A41 1.92381 0.00005 0.00000 -0.00161 -0.00158 1.92223 A42 1.90609 -0.00008 0.00000 -0.00009 -0.00006 1.90602 A43 1.93769 -0.00015 0.00000 -0.00094 -0.00091 1.93677 A44 1.83806 0.00006 0.00000 -0.00031 -0.00032 1.83774 A45 1.96894 0.00010 0.00000 0.00010 0.00000 1.96894 A46 1.92047 0.00009 0.00000 0.00241 0.00243 1.92290 A47 1.88746 -0.00001 0.00000 -0.00185 -0.00182 1.88564 A48 1.93725 -0.00012 0.00000 -0.00061 -0.00058 1.93667 A49 1.90726 -0.00011 0.00000 -0.00132 -0.00130 1.90596 A50 1.83705 0.00006 0.00000 0.00128 0.00127 1.83831 D1 -2.35843 -0.00021 0.00000 -0.01561 -0.01560 -2.37404 D2 1.79901 -0.00028 0.00000 -0.01295 -0.01295 1.78606 D3 -0.28632 -0.00008 0.00000 -0.01226 -0.01226 -0.29858 D4 2.36678 -0.00019 0.00000 0.00707 0.00707 2.37384 D5 -1.79594 -0.00021 0.00000 0.01081 0.01082 -1.78512 D6 0.28900 -0.00007 0.00000 0.01080 0.01082 0.29981 D7 -0.00523 0.00001 0.00000 -0.00054 -0.00054 -0.00577 D8 2.59386 -0.00011 0.00000 -0.00330 -0.00330 2.59056 D9 -1.77527 -0.00004 0.00000 0.00136 0.00137 -1.77389 D10 -2.59365 -0.00017 0.00000 -0.00092 -0.00094 -2.59458 D11 0.00544 -0.00029 0.00000 -0.00367 -0.00370 0.00174 D12 1.91950 -0.00022 0.00000 0.00098 0.00098 1.92048 D13 1.76200 0.00001 0.00000 0.00782 0.00781 1.76981 D14 -1.92209 -0.00012 0.00000 0.00506 0.00505 -1.91705 D15 -0.00803 -0.00004 0.00000 0.00971 0.00972 0.00169 D16 0.17506 0.00012 0.00000 0.00917 0.00915 0.18421 D17 -2.48176 0.00000 0.00000 0.01080 0.01079 -2.47097 D18 2.15242 0.00007 0.00000 0.00703 0.00699 2.15941 D19 1.00295 0.00008 0.00000 -0.00810 -0.00809 0.99486 D20 3.11838 0.00004 0.00000 -0.00923 -0.00922 3.10915 D21 -1.12257 0.00016 0.00000 -0.00598 -0.00595 -1.12852 D22 -3.03300 -0.00003 0.00000 -0.00957 -0.00957 -3.04256 D23 -0.91757 -0.00006 0.00000 -0.01071 -0.01070 -0.92826 D24 1.12467 0.00005 0.00000 -0.00745 -0.00743 1.11725 D25 -0.99686 -0.00007 0.00000 -0.00725 -0.00725 -1.00411 D26 1.11857 -0.00010 0.00000 -0.00839 -0.00838 1.11018 D27 -3.12237 0.00001 0.00000 -0.00513 -0.00511 -3.12749 D28 -0.18234 0.00009 0.00000 -0.00503 -0.00505 -0.18739 D29 2.48138 -0.00001 0.00000 -0.00580 -0.00582 2.47556 D30 -2.15384 0.00004 0.00000 -0.00598 -0.00597 -2.15980 D31 -3.10252 0.00002 0.00000 -0.00943 -0.00943 -3.11195 D32 -0.98847 -0.00002 0.00000 -0.00915 -0.00915 -0.99762 D33 1.13503 -0.00013 0.00000 -0.00856 -0.00859 1.12645 D34 0.93613 -0.00005 0.00000 -0.01220 -0.01220 0.92393 D35 3.05018 -0.00009 0.00000 -0.01192 -0.01192 3.03826 D36 -1.10950 -0.00020 0.00000 -0.01133 -0.01135 -1.12085 D37 -1.10295 -0.00013 0.00000 -0.01120 -0.01120 -1.11415 D38 1.01110 -0.00017 0.00000 -0.01092 -0.01092 1.00018 D39 3.13460 -0.00028 0.00000 -0.01034 -0.01036 3.12425 D40 -1.73909 0.00001 0.00000 -0.00250 -0.00251 -1.74160 D41 1.15284 0.00005 0.00000 -0.00167 -0.00167 1.15116 D42 0.09347 -0.00001 0.00000 -0.00053 -0.00053 0.09294 D43 2.98540 0.00003 0.00000 0.00030 0.00031 2.98571 D44 2.80878 0.00002 0.00000 0.00294 0.00295 2.81173 D45 -0.58248 0.00006 0.00000 0.00378 0.00379 -0.57869 D46 -1.20415 0.00014 0.00000 -0.01266 -0.01266 -1.21680 D47 2.97146 0.00016 0.00000 -0.01450 -0.01449 2.95697 D48 0.97215 0.00005 0.00000 -0.01430 -0.01431 0.95784 D49 -2.99212 -0.00001 0.00000 -0.01512 -0.01512 -3.00724 D50 1.18349 0.00002 0.00000 -0.01696 -0.01695 1.16653 D51 -0.81582 -0.00009 0.00000 -0.01677 -0.01677 -0.83259 D52 0.56356 -0.00001 0.00000 -0.01876 -0.01876 0.54480 D53 -1.54402 0.00001 0.00000 -0.02060 -0.02059 -1.56462 D54 2.73985 -0.00010 0.00000 -0.02040 -0.02041 2.71945 D55 -2.89768 -0.00002 0.00000 0.00484 0.00484 -2.89284 D56 -0.00426 -0.00001 0.00000 0.00347 0.00347 -0.00079 D57 -0.00470 0.00002 0.00000 0.00553 0.00553 0.00082 D58 2.88872 0.00002 0.00000 0.00416 0.00416 2.89288 D59 -1.14952 -0.00009 0.00000 -0.00312 -0.00311 -1.15263 D60 -2.98767 0.00002 0.00000 -0.00069 -0.00069 -2.98836 D61 0.57898 -0.00004 0.00000 0.00461 0.00459 0.58358 D62 1.74308 -0.00009 0.00000 -0.00464 -0.00463 1.73845 D63 -0.09507 0.00002 0.00000 -0.00222 -0.00221 -0.09728 D64 -2.81160 -0.00004 0.00000 0.00309 0.00307 -2.80853 D65 1.22640 -0.00005 0.00000 -0.01554 -0.01555 1.21085 D66 -0.94742 -0.00003 0.00000 -0.01664 -0.01664 -0.96406 D67 -2.94529 -0.00014 0.00000 -0.01841 -0.01842 -2.96372 D68 -0.53678 0.00005 0.00000 -0.01967 -0.01966 -0.55644 D69 -2.71060 0.00007 0.00000 -0.02077 -0.02075 -2.73135 D70 1.57471 -0.00004 0.00000 -0.02254 -0.02254 1.55217 D71 3.01699 0.00001 0.00000 -0.01397 -0.01396 3.00303 D72 0.84318 0.00003 0.00000 -0.01507 -0.01506 0.82812 D73 -1.15470 -0.00008 0.00000 -0.01684 -0.01684 -1.17154 D74 -0.01788 -0.00002 0.00000 0.02488 0.02489 0.00701 D75 2.14672 0.00007 0.00000 0.02765 0.02765 2.17437 D76 -2.11806 0.00001 0.00000 0.02807 0.02808 -2.08998 D77 2.07744 0.00002 0.00000 0.02786 0.02786 2.10529 D78 -2.04115 0.00011 0.00000 0.03063 0.03061 -2.01053 D79 -0.02275 0.00005 0.00000 0.03105 0.03105 0.00830 D80 -2.18657 -0.00004 0.00000 0.02689 0.02690 -2.15967 D81 -0.02197 0.00005 0.00000 0.02966 0.02966 0.00770 D82 1.99643 -0.00001 0.00000 0.03008 0.03010 2.02653 Item Value Threshold Converged? Maximum Force 0.001692 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.048607 0.001800 NO RMS Displacement 0.010580 0.001200 NO Predicted change in Energy=-3.795247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579106 -0.001727 0.172307 2 6 0 -0.715014 -0.691847 -0.871523 3 6 0 -0.717380 0.691380 -0.871961 4 1 0 -2.876641 -0.003630 1.224639 5 1 0 -0.386465 -1.344475 -1.668845 6 1 0 -0.387478 1.347792 -1.665385 7 1 0 -3.468633 -0.001706 -0.482483 8 8 0 -1.779777 -1.146364 -0.097021 9 8 0 -1.782435 1.141871 -0.095817 10 6 0 1.109992 1.367479 0.359216 11 1 0 0.972765 2.446420 0.306080 12 6 0 0.786468 0.707053 1.529958 13 1 0 0.320928 1.247439 2.350356 14 6 0 0.784512 -0.704420 1.530042 15 1 0 0.316806 -1.243346 2.350111 16 6 0 1.105492 -1.365133 0.358370 17 1 0 0.967544 -2.444040 0.306276 18 6 0 2.114617 0.778788 -0.609279 19 6 0 2.115987 -0.779155 -0.605807 20 1 0 3.112805 1.141758 -0.328048 21 1 0 1.938590 1.169437 -1.620603 22 1 0 1.948434 -1.174492 -1.616704 23 1 0 3.112430 -1.139022 -0.314688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245147 0.000000 3 C 2.244307 1.383229 0.000000 4 H 1.093587 3.088716 3.088880 0.000000 5 H 3.162354 1.081476 2.211161 4.046120 0.000000 6 H 3.162522 2.213057 1.081311 4.046543 2.692269 7 H 1.104540 2.865321 2.863818 1.806855 3.565142 8 O 1.421850 1.392896 2.259761 2.062944 2.109785 9 O 1.419293 2.259121 1.392725 2.062296 3.256542 10 C 3.939429 3.014330 2.304820 4.303735 3.702311 11 H 4.315913 3.752874 2.706388 4.654506 4.485389 12 C 3.697658 3.158874 2.833906 3.743883 3.977044 13 H 3.835949 3.900578 3.430832 3.613428 4.834501 14 C 3.694746 2.831299 3.158094 3.740110 3.466083 15 H 3.830242 3.427496 3.898006 3.605785 4.081278 16 C 3.933161 2.297867 3.010950 4.296684 2.517134 17 H 4.308313 2.699702 3.749409 4.645078 2.635050 18 C 4.821940 3.199742 2.845496 5.374764 3.447657 19 C 4.822215 2.844784 3.203324 5.373854 2.777032 20 H 5.827158 4.278981 3.894740 6.292552 4.497109 21 H 4.999573 3.326727 2.800568 5.714712 3.424611 22 H 5.007449 2.807525 3.338065 5.720620 2.341659 23 H 5.824446 3.893502 4.281164 6.287098 3.757422 6 7 8 9 10 6 H 0.000000 7 H 3.565658 0.000000 8 O 3.258692 2.076308 0.000000 9 O 2.109942 2.073775 2.288237 0.000000 10 C 2.518296 4.852518 3.857242 2.936680 0.000000 11 H 2.635132 5.132365 4.543905 3.074816 1.088930 12 C 3.463945 4.760057 3.559189 3.071071 1.382558 13 H 4.078981 4.893476 4.016579 3.227854 2.145150 14 C 3.974404 4.757448 3.068913 3.555479 2.401986 15 H 4.830551 4.888231 3.223898 4.009818 3.377752 16 C 3.699257 4.846502 2.929166 3.851166 2.732616 17 H 4.483472 5.125115 3.065026 4.536830 3.814547 18 C 2.774815 5.638965 4.374348 3.947465 1.514533 19 C 3.451658 5.639824 3.945971 4.375858 2.559557 20 H 3.752719 6.681818 5.406129 4.900746 2.129446 21 H 2.333326 5.648447 4.637940 4.021413 2.155337 22 H 3.438134 5.657428 4.026137 4.647366 3.326989 23 H 4.500886 6.680720 4.897052 5.404635 3.278177 11 12 13 14 15 11 H 0.000000 12 C 2.134943 0.000000 13 H 2.457949 1.087105 0.000000 14 C 3.385457 1.411475 2.167390 0.000000 15 H 4.268808 2.167323 2.490788 1.087062 0.000000 16 C 3.814222 2.401739 3.377733 1.382890 2.145668 17 H 4.890463 3.385200 4.268887 2.134802 2.458128 18 C 2.218716 2.519020 3.492333 2.923316 4.009880 19 C 3.541586 2.921974 4.008519 2.517988 3.491416 20 H 2.585349 3.008820 3.870348 3.504543 4.547403 21 H 2.505117 3.386329 4.288523 3.843150 4.921207 22 H 4.214265 3.846018 4.924640 3.387874 4.289822 23 H 4.221245 3.495827 4.537635 3.001850 3.863619 16 17 18 19 20 16 C 0.000000 17 H 1.088937 0.000000 18 C 2.559507 3.541277 0.000000 19 C 1.514632 2.218707 1.557948 0.000000 20 H 3.284050 4.226401 1.098735 2.181904 0.000000 21 H 3.321812 4.208683 1.098348 2.204153 1.746496 22 H 2.155878 2.504346 2.204047 1.098306 2.895066 23 H 2.128834 2.586350 2.181836 1.098704 2.280819 21 22 23 21 H 0.000000 22 H 2.343952 0.000000 23 H 2.900395 1.746823 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587607 -0.001519 0.208562 2 6 0 0.755607 0.691921 -0.888525 3 6 0 0.756514 -0.691306 -0.890624 4 1 0 2.854209 -0.001226 1.269155 5 1 0 0.451234 1.345881 -1.694306 6 1 0 0.449284 -1.346387 -1.694186 7 1 0 3.495921 -0.001720 -0.419907 8 8 0 1.797722 1.144323 -0.082618 9 8 0 1.797912 -1.143914 -0.084198 10 6 0 -1.106835 -1.366897 0.285685 11 1 0 -0.969258 -2.445923 0.235240 12 6 0 -0.817021 -0.708255 1.466222 13 1 0 -0.376272 -1.250152 2.299219 14 6 0 -0.813569 0.703214 1.468128 15 1 0 -0.369498 1.240625 2.302211 16 6 0 -1.099407 1.365708 0.288389 17 1 0 -0.958847 2.444525 0.241705 18 6 0 -2.082050 -0.775923 -0.711067 19 6 0 -2.081866 0.782016 -0.705688 20 1 0 -3.088429 -1.138138 -0.459631 21 1 0 -1.876908 -1.165531 -1.717292 22 1 0 -1.884370 1.178400 -1.710751 23 1 0 -3.086021 1.142622 -0.443413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528438 0.9987747 0.9273049 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1021313143 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001877 -0.000527 0.000319 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583605 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009300 -0.000906538 -0.000016600 2 6 0.000021570 -0.000105889 -0.000199312 3 6 -0.000091646 0.000014710 0.000170902 4 1 0.000012607 0.000071800 0.000007896 5 1 0.000047771 -0.000051609 0.000051449 6 1 -0.000077710 -0.000038527 -0.000036982 7 1 0.000020241 -0.000128049 -0.000002045 8 8 -0.000376854 0.000567025 0.000047354 9 8 0.000403118 0.000572841 0.000006222 10 6 -0.000030672 0.000051818 -0.000063145 11 1 0.000027979 0.000002255 0.000035553 12 6 0.000007171 0.000005185 0.000015461 13 1 -0.000000768 -0.000008601 -0.000003440 14 6 -0.000074588 0.000001460 -0.000069359 15 1 0.000000500 -0.000005155 0.000002142 16 6 0.000109637 -0.000087966 0.000111874 17 1 -0.000027742 0.000002297 -0.000021578 18 6 0.000019144 -0.000098009 -0.000037031 19 6 -0.000013019 0.000139961 -0.000024204 20 1 0.000005544 -0.000047569 0.000035089 21 1 0.000020181 -0.000019042 -0.000018927 22 1 -0.000007282 0.000029982 -0.000004465 23 1 0.000014119 0.000037621 0.000013148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906538 RMS 0.000170235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571149 RMS 0.000072769 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 5 6 7 8 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 -0.00012 0.00228 0.00405 0.00550 Eigenvalues --- 0.01343 0.01460 0.01501 0.01624 0.02300 Eigenvalues --- 0.02425 0.02542 0.02877 0.03162 0.03545 Eigenvalues --- 0.03647 0.04083 0.04361 0.04691 0.05165 Eigenvalues --- 0.05199 0.05471 0.06936 0.07230 0.07484 Eigenvalues --- 0.07512 0.07949 0.08547 0.09109 0.09625 Eigenvalues --- 0.09865 0.10343 0.10670 0.11087 0.11812 Eigenvalues --- 0.11868 0.12660 0.14571 0.18624 0.18984 Eigenvalues --- 0.23603 0.25481 0.25784 0.25893 0.28667 Eigenvalues --- 0.29368 0.29891 0.30416 0.31517 0.31910 Eigenvalues --- 0.31922 0.32770 0.33989 0.35270 0.35271 Eigenvalues --- 0.35966 0.36059 0.37677 0.38794 0.39182 Eigenvalues --- 0.41540 0.41589 0.43863 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 0.56716 0.56380 -0.17037 0.16832 0.15675 D17 R5 D45 D61 D9 1 -0.15633 -0.12221 0.11661 -0.11653 0.11426 RFO step: Lambda0=2.626047962D-09 Lambda=-1.25013481D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06129560 RMS(Int)= 0.00225919 Iteration 2 RMS(Cart)= 0.00287889 RMS(Int)= 0.00063935 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00063934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06658 0.00000 0.00000 -0.00112 -0.00112 2.06546 R2 2.08728 -0.00001 0.00000 0.00084 0.00084 2.08811 R3 2.68691 -0.00055 0.00000 -0.01996 -0.01956 2.66734 R4 2.68207 0.00057 0.00000 0.01709 0.01723 2.69930 R5 2.61392 0.00005 0.00000 0.00038 -0.00014 2.61379 R6 2.04369 0.00001 0.00000 0.00121 0.00121 2.04490 R7 2.63219 0.00002 0.00000 0.00896 0.00898 2.64117 R8 4.34234 0.00002 0.00000 -0.07134 -0.07135 4.27099 R9 2.04338 -0.00002 0.00000 -0.00092 -0.00092 2.04246 R10 2.63187 -0.00005 0.00000 -0.00845 -0.00867 2.62320 R11 4.35548 0.00001 0.00000 0.06854 0.06843 4.42391 R12 2.05778 0.00000 0.00000 0.00018 0.00018 2.05796 R13 2.61266 0.00001 0.00000 -0.00260 -0.00237 2.61028 R14 2.86205 0.00005 0.00000 -0.00136 -0.00149 2.86057 R15 2.05433 -0.00001 0.00000 0.00006 0.00006 2.05439 R16 2.66730 0.00000 0.00000 0.00050 0.00094 2.66824 R17 2.05425 0.00000 0.00000 -0.00030 -0.00030 2.05395 R18 2.61328 -0.00004 0.00000 0.00158 0.00177 2.61506 R19 2.05779 0.00000 0.00000 -0.00015 -0.00015 2.05764 R20 2.86224 0.00005 0.00000 0.00119 0.00112 2.86335 R21 2.94409 -0.00012 0.00000 -0.00068 -0.00094 2.94315 R22 2.07631 0.00000 0.00000 -0.00012 -0.00012 2.07619 R23 2.07558 0.00001 0.00000 0.00149 0.00149 2.07707 R24 2.07550 -0.00001 0.00000 -0.00151 -0.00151 2.07399 R25 2.07625 0.00000 0.00000 0.00002 0.00002 2.07627 A1 1.92980 0.00001 0.00000 0.00127 0.00124 1.93104 A2 1.91116 0.00005 0.00000 0.00853 0.00859 1.91975 A3 1.91337 -0.00008 0.00000 -0.01265 -0.01259 1.90078 A4 1.91821 -0.00012 0.00000 0.00211 0.00227 1.92048 A5 1.91776 0.00011 0.00000 0.00307 0.00327 1.92102 A6 1.87268 0.00003 0.00000 -0.00245 -0.00297 1.86970 A7 2.21899 0.00004 0.00000 -0.00599 -0.00649 2.21250 A8 1.90200 -0.00004 0.00000 -0.00689 -0.00700 1.89500 A9 1.86976 0.00000 0.00000 0.01769 0.01637 1.88612 A10 2.03225 0.00001 0.00000 -0.00126 -0.00111 2.03114 A11 1.54789 -0.00001 0.00000 0.02906 0.02953 1.57742 A12 1.78483 0.00001 0.00000 -0.02465 -0.02363 1.76120 A13 2.22278 -0.00005 0.00000 0.00738 0.00665 2.22942 A14 1.90138 0.00005 0.00000 0.00413 0.00386 1.90524 A15 1.86692 -0.00001 0.00000 -0.01771 -0.01880 1.84812 A16 2.03294 -0.00001 0.00000 0.01026 0.01033 2.04327 A17 1.54278 0.00004 0.00000 -0.02942 -0.02890 1.51388 A18 1.78620 -0.00003 0.00000 0.00988 0.01056 1.79676 A19 1.84666 0.00014 0.00000 -0.00136 -0.00220 1.84446 A20 1.84825 -0.00018 0.00000 -0.01448 -0.01575 1.83250 A21 1.73622 0.00001 0.00000 0.01423 0.01450 1.75072 A22 1.69782 -0.00004 0.00000 -0.02269 -0.02224 1.67558 A23 1.64116 0.00005 0.00000 -0.02766 -0.02806 1.61310 A24 2.07731 0.00000 0.00000 -0.00072 -0.00060 2.07671 A25 2.02363 0.00002 0.00000 -0.00203 -0.00138 2.02225 A26 2.10720 -0.00002 0.00000 0.01794 0.01639 2.12358 A27 2.09648 0.00000 0.00000 -0.00435 -0.00402 2.09245 A28 2.06924 0.00000 0.00000 0.00580 0.00512 2.07436 A29 2.09030 0.00000 0.00000 -0.00076 -0.00039 2.08991 A30 2.09025 0.00000 0.00000 0.00085 0.00124 2.09149 A31 2.06850 0.00002 0.00000 -0.00583 -0.00655 2.06195 A32 2.09690 -0.00001 0.00000 0.00520 0.00553 2.10243 A33 1.70076 -0.00004 0.00000 0.01714 0.01762 1.71839 A34 1.73588 -0.00001 0.00000 -0.01460 -0.01445 1.72143 A35 1.64535 0.00003 0.00000 0.03379 0.03351 1.67887 A36 2.07659 0.00000 0.00000 0.00006 0.00017 2.07676 A37 2.10523 -0.00002 0.00000 -0.01876 -0.02026 2.08497 A38 2.02348 0.00003 0.00000 0.00326 0.00386 2.02734 A39 1.96910 0.00001 0.00000 -0.00152 -0.00503 1.96407 A40 1.88655 0.00000 0.00000 0.00981 0.01090 1.89745 A41 1.92223 0.00002 0.00000 -0.00579 -0.00469 1.91754 A42 1.90602 -0.00003 0.00000 0.00034 0.00155 1.90757 A43 1.93677 -0.00002 0.00000 0.00189 0.00276 1.93953 A44 1.83774 0.00001 0.00000 -0.00463 -0.00516 1.83258 A45 1.96894 0.00003 0.00000 0.00121 -0.00243 1.96651 A46 1.92290 0.00001 0.00000 0.00650 0.00774 1.93064 A47 1.88564 0.00000 0.00000 -0.01018 -0.00918 1.87647 A48 1.93667 -0.00003 0.00000 -0.00176 -0.00076 1.93591 A49 1.90596 -0.00003 0.00000 -0.00094 0.00018 1.90614 A50 1.83831 0.00002 0.00000 0.00509 0.00455 1.84287 D1 -2.37404 0.00003 0.00000 -0.03455 -0.03450 -2.40853 D2 1.78606 0.00006 0.00000 -0.04296 -0.04311 1.74295 D3 -0.29858 -0.00002 0.00000 -0.04639 -0.04655 -0.34513 D4 2.37384 0.00003 0.00000 0.07130 0.07125 2.44509 D5 -1.78512 0.00007 0.00000 0.06668 0.06678 -1.71834 D6 0.29981 0.00000 0.00000 0.06950 0.06958 0.36940 D7 -0.00577 0.00005 0.00000 -0.03337 -0.03329 -0.03906 D8 2.59056 0.00004 0.00000 0.01275 0.01315 2.60370 D9 -1.77389 0.00003 0.00000 0.01753 0.01800 -1.75589 D10 -2.59458 0.00003 0.00000 -0.00546 -0.00552 -2.60010 D11 0.00174 0.00002 0.00000 0.04066 0.04092 0.04266 D12 1.92048 0.00001 0.00000 0.04543 0.04578 1.96626 D13 1.76981 0.00004 0.00000 0.01757 0.01713 1.78694 D14 -1.91705 0.00004 0.00000 0.06368 0.06357 -1.85348 D15 0.00169 0.00003 0.00000 0.06846 0.06842 0.07011 D16 0.18421 0.00003 0.00000 0.00505 0.00528 0.18949 D17 -2.47097 0.00000 0.00000 0.03104 0.03146 -2.43951 D18 2.15941 0.00001 0.00000 0.01079 0.01017 2.16958 D19 0.99486 -0.00001 0.00000 -0.05692 -0.05724 0.93761 D20 3.10915 -0.00002 0.00000 -0.05587 -0.05605 3.05310 D21 -1.12852 0.00001 0.00000 -0.04737 -0.04716 -1.17568 D22 -3.04256 0.00003 0.00000 -0.04854 -0.04837 -3.09093 D23 -0.92826 0.00002 0.00000 -0.04749 -0.04718 -0.97545 D24 1.11725 0.00005 0.00000 -0.03899 -0.03829 1.07896 D25 -1.00411 0.00004 0.00000 -0.04517 -0.04509 -1.04920 D26 1.11018 0.00003 0.00000 -0.04412 -0.04390 1.06629 D27 -3.12749 0.00006 0.00000 -0.03562 -0.03500 3.12070 D28 -0.18739 0.00003 0.00000 -0.06603 -0.06593 -0.25332 D29 2.47556 0.00001 0.00000 -0.02631 -0.02611 2.44944 D30 -2.15980 0.00003 0.00000 -0.05229 -0.05118 -2.21098 D31 -3.11195 -0.00002 0.00000 -0.05591 -0.05571 3.11552 D32 -0.99762 -0.00003 0.00000 -0.05927 -0.05893 -1.05655 D33 1.12645 -0.00005 0.00000 -0.04998 -0.05020 1.07625 D34 0.92393 0.00002 0.00000 -0.04922 -0.04942 0.87451 D35 3.03826 0.00001 0.00000 -0.05259 -0.05265 2.98562 D36 -1.12085 -0.00001 0.00000 -0.04330 -0.04392 -1.16477 D37 -1.11415 0.00002 0.00000 -0.05374 -0.05409 -1.16824 D38 1.00018 0.00001 0.00000 -0.05710 -0.05731 0.94287 D39 3.12425 -0.00001 0.00000 -0.04781 -0.04858 3.07567 D40 -1.74160 0.00002 0.00000 -0.01958 -0.02010 -1.76170 D41 1.15116 0.00003 0.00000 -0.01655 -0.01695 1.13422 D42 0.09294 0.00001 0.00000 -0.01683 -0.01670 0.07624 D43 2.98571 0.00002 0.00000 -0.01381 -0.01355 2.97215 D44 2.81173 0.00000 0.00000 0.02329 0.02385 2.83558 D45 -0.57869 0.00000 0.00000 0.02632 0.02700 -0.55169 D46 -1.21680 0.00002 0.00000 -0.08200 -0.08132 -1.29812 D47 2.95697 0.00005 0.00000 -0.08819 -0.08756 2.86941 D48 0.95784 0.00002 0.00000 -0.08506 -0.08494 0.87290 D49 -3.00724 -0.00002 0.00000 -0.08345 -0.08307 -3.09030 D50 1.16653 0.00000 0.00000 -0.08964 -0.08930 1.07723 D51 -0.83259 -0.00002 0.00000 -0.08651 -0.08669 -0.91928 D52 0.54480 -0.00001 0.00000 -0.12251 -0.12244 0.42236 D53 -1.56462 0.00002 0.00000 -0.12870 -0.12868 -1.69329 D54 2.71945 -0.00001 0.00000 -0.12557 -0.12606 2.59339 D55 -2.89284 -0.00001 0.00000 0.01823 0.01808 -2.87476 D56 -0.00079 0.00001 0.00000 0.01992 0.01988 0.01910 D57 0.00082 0.00000 0.00000 0.02071 0.02070 0.02152 D58 2.89288 0.00002 0.00000 0.02240 0.02250 2.91538 D59 -1.15263 -0.00004 0.00000 -0.02006 -0.01974 -1.17237 D60 -2.98836 0.00000 0.00000 -0.01332 -0.01351 -3.00187 D61 0.58358 -0.00003 0.00000 0.02630 0.02562 0.60919 D62 1.73845 -0.00001 0.00000 -0.01900 -0.01858 1.71987 D63 -0.09728 0.00002 0.00000 -0.01226 -0.01234 -0.10963 D64 -2.80853 -0.00001 0.00000 0.02736 0.02678 -2.78175 D65 1.21085 -0.00001 0.00000 -0.08520 -0.08575 1.12509 D66 -0.96406 -0.00001 0.00000 -0.08875 -0.08889 -1.05295 D67 -2.96372 -0.00003 0.00000 -0.09258 -0.09324 -3.05696 D68 -0.55644 0.00002 0.00000 -0.12265 -0.12253 -0.67898 D69 -2.73135 0.00003 0.00000 -0.12620 -0.12567 -2.85702 D70 1.55217 0.00000 0.00000 -0.13003 -0.13002 1.42215 D71 3.00303 -0.00001 0.00000 -0.08364 -0.08383 2.91920 D72 0.82812 0.00000 0.00000 -0.08718 -0.08696 0.74116 D73 -1.17154 -0.00002 0.00000 -0.09102 -0.09132 -1.26286 D74 0.00701 0.00000 0.00000 0.15783 0.15767 0.16468 D75 2.17437 0.00001 0.00000 0.16595 0.16546 2.33984 D76 -2.08998 0.00000 0.00000 0.17056 0.17066 -1.91932 D77 2.10529 -0.00001 0.00000 0.16948 0.16925 2.27454 D78 -2.01053 0.00000 0.00000 0.17760 0.17705 -1.83349 D79 0.00830 -0.00001 0.00000 0.18221 0.18224 0.19054 D80 -2.15967 -0.00002 0.00000 0.16514 0.16548 -1.99418 D81 0.00770 -0.00001 0.00000 0.17326 0.17328 0.18097 D82 2.02653 -0.00002 0.00000 0.17787 0.17848 2.20501 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.296387 0.001800 NO RMS Displacement 0.061293 0.001200 NO Predicted change in Energy=-4.479637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.583573 -0.048290 0.162262 2 6 0 -0.700848 -0.659896 -0.883372 3 6 0 -0.739008 0.721940 -0.836538 4 1 0 -2.922353 -0.093481 1.200442 5 1 0 -0.371917 -1.271002 -1.713632 6 1 0 -0.419632 1.418719 -1.598562 7 1 0 -3.445958 -0.023858 -0.528160 8 8 0 -1.764038 -1.160552 -0.126809 9 8 0 -1.782413 1.121279 -0.012673 10 6 0 1.159446 1.375098 0.367494 11 1 0 1.054157 2.458182 0.324876 12 6 0 0.824746 0.715404 1.534016 13 1 0 0.396051 1.269066 2.365610 14 6 0 0.762234 -0.695157 1.525173 15 1 0 0.268549 -1.219639 2.339149 16 6 0 1.063620 -1.354445 0.346409 17 1 0 0.893774 -2.428161 0.283997 18 6 0 2.095754 0.761980 -0.651742 19 6 0 2.132248 -0.792858 -0.569317 20 1 0 3.106809 1.158217 -0.484889 21 1 0 1.821232 1.098848 -1.661324 22 1 0 2.058730 -1.240097 -1.568865 23 1 0 3.106833 -1.111236 -0.174355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.238764 0.000000 3 C 2.234564 1.383156 0.000000 4 H 1.092992 3.098095 3.095351 0.000000 5 H 3.147288 1.082117 2.208136 4.047605 0.000000 6 H 3.152024 2.216127 1.080825 4.047812 2.692604 7 H 1.104982 2.840131 2.824693 1.807505 3.522845 8 O 1.411498 1.397647 2.257914 2.059595 2.113813 9 O 1.428409 2.258425 1.388135 2.060766 3.256650 10 C 4.009782 3.027633 2.341033 4.417195 3.698379 11 H 4.420626 3.776549 2.752973 4.805230 4.482858 12 C 3.752543 3.172169 2.839876 3.847898 3.990618 13 H 3.932980 3.934459 3.441142 3.771731 4.866409 14 C 3.670203 2.818323 3.136808 3.747485 3.479619 15 H 3.774320 3.411405 3.856149 3.570258 4.103396 16 C 3.878398 2.260113 2.993360 4.267012 2.512269 17 H 4.215513 2.651854 3.720848 4.566555 2.632776 18 C 4.818220 3.145850 2.841061 5.416992 3.368980 19 C 4.829965 2.853550 3.257320 5.400942 2.794445 20 H 5.852770 4.238228 3.886425 6.384190 4.417290 21 H 4.903438 3.171636 2.716093 5.666829 3.229370 22 H 5.095899 2.902035 3.494743 5.813345 2.435151 23 H 5.798611 3.899339 4.311556 6.267134 3.807440 6 7 8 9 10 6 H 0.000000 7 H 3.519295 0.000000 8 O 3.259773 2.069302 0.000000 9 O 2.112033 2.084334 2.284758 0.000000 10 C 2.522056 4.895817 3.901361 2.977161 0.000000 11 H 2.636693 5.209533 4.608848 3.153947 1.089023 12 C 3.443280 4.799791 3.602687 3.058474 1.381302 13 H 4.049986 4.980621 4.096484 3.228587 2.141607 14 C 3.952594 4.730295 3.054126 3.484198 2.404986 15 H 4.789581 4.842407 3.196224 3.900949 3.378429 16 C 3.697754 4.782429 2.873531 3.789203 2.731306 17 H 4.479682 5.027280 2.973139 4.455167 3.813441 18 C 2.766757 5.598516 4.343925 3.946857 1.513746 19 C 3.530229 5.631113 3.938535 4.392989 2.554212 20 H 3.707279 6.658673 5.406484 4.912112 2.136777 21 H 2.264449 5.503437 4.507082 3.962929 2.151831 22 H 3.634895 5.732704 4.086491 4.769928 3.376010 23 H 4.567821 6.651814 4.871352 5.377266 3.204337 11 12 13 14 15 11 H 0.000000 12 C 2.133524 0.000000 13 H 2.451876 1.087138 0.000000 14 C 3.386662 1.411973 2.167625 0.000000 15 H 4.266245 2.168406 2.492110 1.086905 0.000000 16 C 3.812699 2.398280 3.377223 1.383828 2.149727 17 H 4.889145 3.383683 4.272040 2.135678 2.464767 18 C 2.217162 2.528867 3.500077 2.939470 4.026278 19 C 3.539933 2.899729 3.984936 2.504670 3.480616 20 H 2.561055 3.078940 3.935205 3.601719 4.656727 21 H 2.526100 3.369008 4.275080 3.807058 4.877498 22 H 4.274656 3.869699 4.953836 3.398666 4.298574 23 H 4.147705 3.385715 4.411984 2.925519 3.792797 16 17 18 19 20 16 C 0.000000 17 H 1.088857 0.000000 18 C 2.557510 3.535161 0.000000 19 C 1.515222 2.221751 1.557449 0.000000 20 H 3.343523 4.283786 1.098670 2.182566 0.000000 21 H 3.259388 4.133309 1.099136 2.206301 1.743626 22 H 2.161386 2.490325 2.202453 1.097508 2.832911 23 H 2.122513 2.615723 2.181540 1.098715 2.290601 21 22 23 21 H 0.000000 22 H 2.352789 0.000000 23 H 2.957756 1.749223 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.595266 0.002395 0.187840 2 6 0 0.749864 0.686606 -0.879124 3 6 0 0.767678 -0.696379 -0.891470 4 1 0 2.906690 -0.002298 1.235516 5 1 0 0.451771 1.337799 -1.690337 6 1 0 0.459253 -1.354795 -1.691186 7 1 0 3.475426 -0.005131 -0.480178 8 8 0 1.799204 1.138218 -0.073922 9 8 0 1.783015 -1.146433 -0.058726 10 6 0 -1.171200 -1.372397 0.232893 11 1 0 -1.079767 -2.454088 0.145965 12 6 0 -0.858811 -0.768700 1.435373 13 1 0 -0.460241 -1.364058 2.253029 14 6 0 -0.776620 0.639837 1.489546 15 1 0 -0.297736 1.121288 2.338214 16 6 0 -1.037176 1.353778 0.333096 17 1 0 -0.850913 2.426527 0.321925 18 6 0 -2.071302 -0.701964 -0.782865 19 6 0 -2.088527 0.848246 -0.633857 20 1 0 -3.091838 -1.089867 -0.659935 21 1 0 -1.774495 -0.999046 -1.798614 22 1 0 -1.982078 1.337025 -1.610733 23 1 0 -3.068859 1.163830 -0.251066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9598533 0.9998186 0.9278541 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5557526122 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.017994 0.000117 0.006078 Ang= -2.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490286144 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412053 0.004492406 0.001930498 2 6 -0.000305207 -0.000057928 -0.000137765 3 6 0.001917050 0.000883849 -0.000351682 4 1 -0.000120620 -0.000473723 0.000086787 5 1 -0.000053609 -0.000034948 0.000116743 6 1 -0.000132179 0.000157128 0.000007111 7 1 0.000340001 0.000885321 -0.000176797 8 8 0.001415163 -0.002938178 -0.000520028 9 8 -0.003056030 -0.002901292 -0.000978979 10 6 -0.000053399 0.000484190 -0.000136114 11 1 -0.000012017 0.000020405 0.000045329 12 6 0.000225543 -0.000388995 0.000315452 13 1 -0.000146106 -0.000021048 -0.000056311 14 6 -0.000272254 0.000462334 0.000031349 15 1 -0.000060052 0.000052632 -0.000043596 16 6 0.000504556 -0.000644347 0.000416973 17 1 0.000082768 -0.000015706 0.000048805 18 6 0.000101560 -0.000649709 -0.000229514 19 6 -0.000148180 0.000727828 -0.000373151 20 1 0.000082932 -0.000263135 0.000418112 21 1 0.000240909 -0.000126923 -0.000099766 22 1 -0.000280672 0.000192329 -0.000144643 23 1 0.000141897 0.000157510 -0.000168813 ------------------------------------------------------------------- Cartesian Forces: Max 0.004492406 RMS 0.000956205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003197605 RMS 0.000414594 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 --- -0.03877 0.00059 0.00248 0.00405 0.00549 Eigenvalues --- 0.01343 0.01460 0.01500 0.01624 0.02301 Eigenvalues --- 0.02425 0.02542 0.02876 0.03162 0.03545 Eigenvalues --- 0.03643 0.04081 0.04361 0.04689 0.05162 Eigenvalues --- 0.05196 0.05467 0.06932 0.07224 0.07482 Eigenvalues --- 0.07511 0.07949 0.08545 0.09094 0.09622 Eigenvalues --- 0.09885 0.10335 0.10669 0.11095 0.11809 Eigenvalues --- 0.11868 0.12632 0.14550 0.18541 0.18971 Eigenvalues --- 0.23534 0.25451 0.25657 0.25827 0.28632 Eigenvalues --- 0.29189 0.29886 0.30411 0.31511 0.31869 Eigenvalues --- 0.31911 0.32770 0.33987 0.35270 0.35270 Eigenvalues --- 0.35966 0.36058 0.37608 0.38793 0.39164 Eigenvalues --- 0.41518 0.41529 0.43854 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 -0.56791 -0.56289 0.17118 -0.16773 0.15761 D29 R5 D45 D13 D61 1 -0.15537 0.12189 -0.11795 0.11532 0.11512 RFO step: Lambda0=5.141830072D-07 Lambda=-4.71273630D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03698273 RMS(Int)= 0.00085119 Iteration 2 RMS(Cart)= 0.00109129 RMS(Int)= 0.00025238 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00025238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06546 0.00014 0.00000 0.00094 0.00094 2.06640 R2 2.08811 -0.00013 0.00000 -0.00087 -0.00087 2.08725 R3 2.66734 0.00320 0.00000 0.01755 0.01769 2.68503 R4 2.69930 -0.00268 0.00000 -0.01560 -0.01562 2.68368 R5 2.61379 0.00043 0.00000 0.00135 0.00120 2.61498 R6 2.04490 -0.00009 0.00000 -0.00104 -0.00104 2.04387 R7 2.64117 0.00061 0.00000 -0.00681 -0.00677 2.63440 R8 4.27099 0.00017 0.00000 0.05466 0.05469 4.32568 R9 2.04246 0.00006 0.00000 0.00082 0.00082 2.04328 R10 2.62320 0.00093 0.00000 0.00658 0.00650 2.62969 R11 4.42391 0.00014 0.00000 -0.05338 -0.05345 4.37046 R12 2.05796 0.00002 0.00000 -0.00006 -0.00006 2.05790 R13 2.61028 0.00029 0.00000 0.00255 0.00265 2.61294 R14 2.86057 0.00037 0.00000 0.00175 0.00170 2.86226 R15 2.05439 0.00000 0.00000 -0.00006 -0.00006 2.05433 R16 2.66824 -0.00023 0.00000 -0.00154 -0.00136 2.66688 R17 2.05395 -0.00003 0.00000 0.00026 0.00026 2.05421 R18 2.61506 0.00020 0.00000 -0.00120 -0.00113 2.61392 R19 2.05764 0.00000 0.00000 -0.00003 -0.00003 2.05761 R20 2.86335 0.00038 0.00000 -0.00040 -0.00043 2.86292 R21 2.94315 -0.00068 0.00000 -0.00065 -0.00076 2.94240 R22 2.07619 0.00005 0.00000 0.00005 0.00005 2.07623 R23 2.07707 -0.00001 0.00000 -0.00090 -0.00090 2.07616 R24 2.07399 0.00007 0.00000 0.00093 0.00093 2.07491 R25 2.07627 0.00002 0.00000 0.00012 0.00012 2.07639 A1 1.93104 0.00015 0.00000 -0.00053 -0.00056 1.93048 A2 1.91975 -0.00007 0.00000 -0.00730 -0.00721 1.91253 A3 1.90078 0.00074 0.00000 0.01151 0.01160 1.91238 A4 1.92048 0.00046 0.00000 -0.00232 -0.00221 1.91827 A5 1.92102 -0.00106 0.00000 -0.00445 -0.00430 1.91672 A6 1.86970 -0.00023 0.00000 0.00330 0.00285 1.87256 A7 2.21250 -0.00007 0.00000 0.00549 0.00525 2.21775 A8 1.89500 0.00008 0.00000 0.00683 0.00671 1.90172 A9 1.88612 -0.00002 0.00000 -0.01226 -0.01273 1.87340 A10 2.03114 -0.00001 0.00000 -0.00047 -0.00044 2.03071 A11 1.57742 -0.00004 0.00000 -0.02051 -0.02034 1.55708 A12 1.76120 0.00007 0.00000 0.01442 0.01489 1.77609 A13 2.22942 0.00019 0.00000 -0.00483 -0.00531 2.22412 A14 1.90524 -0.00043 0.00000 -0.00399 -0.00424 1.90100 A15 1.84812 -0.00004 0.00000 0.01505 0.01473 1.86284 A16 2.04327 0.00008 0.00000 -0.00937 -0.00942 2.03385 A17 1.51388 0.00001 0.00000 0.02182 0.02200 1.53588 A18 1.79676 0.00046 0.00000 -0.00186 -0.00164 1.79512 A19 1.84446 -0.00047 0.00000 0.00218 0.00164 1.84610 A20 1.83250 0.00126 0.00000 0.01549 0.01474 1.84724 A21 1.75072 0.00002 0.00000 -0.00756 -0.00746 1.74325 A22 1.67558 0.00000 0.00000 0.01472 0.01491 1.69050 A23 1.61310 -0.00003 0.00000 0.01900 0.01884 1.63194 A24 2.07671 -0.00001 0.00000 -0.00012 -0.00012 2.07659 A25 2.02225 0.00015 0.00000 -0.00007 0.00013 2.02238 A26 2.12358 -0.00014 0.00000 -0.00979 -0.01041 2.11318 A27 2.09245 -0.00003 0.00000 0.00213 0.00223 2.09468 A28 2.07436 0.00006 0.00000 -0.00325 -0.00346 2.07090 A29 2.08991 -0.00004 0.00000 -0.00004 0.00007 2.08997 A30 2.09149 -0.00003 0.00000 -0.00112 -0.00098 2.09051 A31 2.06195 0.00004 0.00000 0.00531 0.00506 2.06700 A32 2.10243 0.00000 0.00000 -0.00382 -0.00370 2.09873 A33 1.71839 -0.00004 0.00000 -0.01333 -0.01311 1.70527 A34 1.72143 0.00002 0.00000 0.00863 0.00864 1.73008 A35 1.67887 -0.00010 0.00000 -0.02230 -0.02232 1.65655 A36 2.07676 0.00002 0.00000 0.00073 0.00077 2.07753 A37 2.08497 -0.00007 0.00000 0.01356 0.01290 2.09787 A38 2.02734 0.00010 0.00000 -0.00189 -0.00170 2.02563 A39 1.96407 0.00009 0.00000 0.00546 0.00416 1.96823 A40 1.89745 0.00002 0.00000 -0.00757 -0.00717 1.89028 A41 1.91754 0.00008 0.00000 0.00246 0.00287 1.92041 A42 1.90757 -0.00018 0.00000 -0.00235 -0.00191 1.90566 A43 1.93953 -0.00012 0.00000 -0.00256 -0.00224 1.93729 A44 1.83258 0.00011 0.00000 0.00425 0.00406 1.83664 A45 1.96651 0.00016 0.00000 0.00408 0.00278 1.96929 A46 1.93064 0.00005 0.00000 -0.00492 -0.00448 1.92617 A47 1.87647 0.00003 0.00000 0.00493 0.00529 1.88176 A48 1.93591 -0.00010 0.00000 -0.00020 0.00016 1.93607 A49 1.90614 -0.00024 0.00000 -0.00196 -0.00156 1.90459 A50 1.84287 0.00010 0.00000 -0.00215 -0.00235 1.84052 D1 -2.40853 -0.00024 0.00000 0.03298 0.03303 -2.37550 D2 1.74295 -0.00068 0.00000 0.03998 0.03987 1.78282 D3 -0.34513 0.00047 0.00000 0.04467 0.04460 -0.30054 D4 2.44509 -0.00026 0.00000 -0.05990 -0.05996 2.38513 D5 -1.71834 -0.00027 0.00000 -0.05600 -0.05595 -1.77429 D6 0.36940 -0.00045 0.00000 -0.05932 -0.05933 0.31006 D7 -0.03906 0.00007 0.00000 0.03667 0.03671 -0.00235 D8 2.60370 -0.00031 0.00000 -0.00605 -0.00582 2.59788 D9 -1.75589 0.00001 0.00000 -0.00274 -0.00255 -1.75844 D10 -2.60010 0.00006 0.00000 0.01525 0.01529 -2.58481 D11 0.04266 -0.00031 0.00000 -0.02746 -0.02724 0.01543 D12 1.96626 0.00001 0.00000 -0.02416 -0.02397 1.94229 D13 1.78694 -0.00005 0.00000 0.00124 0.00108 1.78802 D14 -1.85348 -0.00042 0.00000 -0.04147 -0.04144 -1.89492 D15 0.07011 -0.00011 0.00000 -0.03817 -0.03817 0.03194 D16 0.18949 -0.00032 0.00000 -0.01234 -0.01223 0.17726 D17 -2.43951 -0.00030 0.00000 -0.03315 -0.03287 -2.47239 D18 2.16958 -0.00028 0.00000 -0.01707 -0.01720 2.15238 D19 0.93761 0.00008 0.00000 0.03186 0.03169 0.96930 D20 3.05310 0.00010 0.00000 0.03135 0.03122 3.08432 D21 -1.17568 0.00019 0.00000 0.02605 0.02605 -1.14962 D22 -3.09093 -0.00002 0.00000 0.02572 0.02583 -3.06510 D23 -0.97545 0.00000 0.00000 0.02521 0.02536 -0.95009 D24 1.07896 0.00009 0.00000 0.01991 0.02019 1.09916 D25 -1.04920 -0.00003 0.00000 0.02226 0.02230 -1.02690 D26 1.06629 -0.00001 0.00000 0.02175 0.02183 1.08812 D27 3.12070 0.00007 0.00000 0.01645 0.01666 3.13736 D28 -0.25332 0.00019 0.00000 0.05143 0.05155 -0.20177 D29 2.44944 -0.00009 0.00000 0.01513 0.01537 2.46481 D30 -2.21098 0.00019 0.00000 0.03689 0.03737 -2.17361 D31 3.11552 0.00016 0.00000 0.03031 0.03044 -3.13722 D32 -1.05655 0.00015 0.00000 0.03249 0.03264 -1.02391 D33 1.07625 0.00001 0.00000 0.02716 0.02716 1.10341 D34 0.87451 -0.00004 0.00000 0.02615 0.02606 0.90057 D35 2.98562 -0.00004 0.00000 0.02832 0.02826 3.01387 D36 -1.16477 -0.00019 0.00000 0.02299 0.02277 -1.14200 D37 -1.16824 -0.00015 0.00000 0.03088 0.03071 -1.13753 D38 0.94287 -0.00015 0.00000 0.03305 0.03291 0.97578 D39 3.07567 -0.00030 0.00000 0.02772 0.02743 3.10310 D40 -1.76170 0.00005 0.00000 0.01554 0.01533 -1.74637 D41 1.13422 0.00002 0.00000 0.01025 0.01010 1.14432 D42 0.07624 0.00007 0.00000 0.01552 0.01556 0.09180 D43 2.97215 0.00005 0.00000 0.01023 0.01033 2.98248 D44 2.83558 0.00010 0.00000 -0.01463 -0.01441 2.82117 D45 -0.55169 0.00008 0.00000 -0.01992 -0.01964 -0.57133 D46 -1.29812 0.00003 0.00000 0.04678 0.04700 -1.25113 D47 2.86941 0.00018 0.00000 0.05144 0.05167 2.92108 D48 0.87290 0.00000 0.00000 0.04923 0.04927 0.92217 D49 -3.09030 0.00000 0.00000 0.04565 0.04577 -3.04453 D50 1.07723 0.00014 0.00000 0.05031 0.05045 1.12768 D51 -0.91928 -0.00004 0.00000 0.04810 0.04804 -0.87123 D52 0.42236 0.00000 0.00000 0.07484 0.07482 0.49718 D53 -1.69329 0.00015 0.00000 0.07950 0.07950 -1.61379 D54 2.59339 -0.00003 0.00000 0.07729 0.07709 2.67048 D55 -2.87476 -0.00003 0.00000 -0.00815 -0.00821 -2.88297 D56 0.01910 0.00001 0.00000 -0.00705 -0.00706 0.01204 D57 0.02152 -0.00005 0.00000 -0.01311 -0.01312 0.00840 D58 2.91538 -0.00001 0.00000 -0.01201 -0.01196 2.90341 D59 -1.17237 -0.00005 0.00000 0.01131 0.01138 -1.16100 D60 -3.00187 -0.00006 0.00000 0.00905 0.00897 -2.99290 D61 0.60919 -0.00021 0.00000 -0.01943 -0.01969 0.58950 D62 1.71987 -0.00001 0.00000 0.01282 0.01295 1.73281 D63 -0.10963 -0.00002 0.00000 0.01056 0.01053 -0.09909 D64 -2.78175 -0.00018 0.00000 -0.01792 -0.01812 -2.79987 D65 1.12509 0.00012 0.00000 0.05010 0.04989 1.17498 D66 -1.05295 0.00009 0.00000 0.05110 0.05105 -1.00189 D67 -3.05696 -0.00007 0.00000 0.05346 0.05323 -3.00373 D68 -0.67898 0.00024 0.00000 0.07594 0.07596 -0.60302 D69 -2.85702 0.00021 0.00000 0.07694 0.07712 -2.77989 D70 1.42215 0.00006 0.00000 0.07930 0.07930 1.50145 D71 2.91920 0.00011 0.00000 0.04770 0.04762 2.96682 D72 0.74116 0.00008 0.00000 0.04870 0.04879 0.78995 D73 -1.26286 -0.00008 0.00000 0.05107 0.05097 -1.21189 D74 0.16468 -0.00015 0.00000 -0.09545 -0.09550 0.06918 D75 2.33984 -0.00004 0.00000 -0.09903 -0.09920 2.24064 D76 -1.91932 -0.00013 0.00000 -0.10292 -0.10288 -2.02220 D77 2.27454 -0.00019 0.00000 -0.10309 -0.10318 2.17136 D78 -1.83349 -0.00008 0.00000 -0.10667 -0.10687 -1.94036 D79 0.19054 -0.00016 0.00000 -0.11056 -0.11055 0.07999 D80 -1.99418 -0.00023 0.00000 -0.10079 -0.10066 -2.09485 D81 0.18097 -0.00012 0.00000 -0.10436 -0.10436 0.07662 D82 2.20501 -0.00021 0.00000 -0.10825 -0.10804 2.09697 Item Value Threshold Converged? Maximum Force 0.003198 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.182117 0.001800 NO RMS Displacement 0.036948 0.001200 NO Predicted change in Energy=-2.859497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579800 -0.019145 0.171926 2 6 0 -0.709873 -0.677233 -0.881370 3 6 0 -0.723622 0.706287 -0.857829 4 1 0 -2.882584 -0.044995 1.222342 5 1 0 -0.376459 -1.312193 -1.690968 6 1 0 -0.403019 1.380134 -1.640301 7 1 0 -3.465565 -0.005943 -0.487785 8 8 0 -1.775974 -1.153820 -0.119985 9 8 0 -1.785081 1.133543 -0.065849 10 6 0 1.126883 1.369951 0.360362 11 1 0 1.004645 2.450976 0.311898 12 6 0 0.799299 0.710521 1.530710 13 1 0 0.346406 1.256828 2.354259 14 6 0 0.772615 -0.700477 1.527732 15 1 0 0.292595 -1.233078 2.344783 16 6 0 1.090116 -1.362672 0.355549 17 1 0 0.938449 -2.439424 0.299173 18 6 0 2.107183 0.770698 -0.626582 19 6 0 2.124207 -0.785816 -0.589489 20 1 0 3.111018 1.148551 -0.388517 21 1 0 1.893248 1.138052 -1.639664 22 1 0 1.996345 -1.203560 -1.596832 23 1 0 3.113409 -1.127123 -0.254374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244802 0.000000 3 C 2.243222 1.383789 0.000000 4 H 1.093490 3.089659 3.090736 0.000000 5 H 3.161812 1.081568 2.211087 4.046458 0.000000 6 H 3.159196 2.214247 1.081257 4.046474 2.692935 7 H 1.104523 2.863455 2.857001 1.807187 3.563217 8 O 1.420857 1.394063 2.260941 2.062987 2.109908 9 O 1.420143 2.258330 1.391573 2.062256 3.256817 10 C 3.962903 3.017703 2.312749 4.338307 3.696199 11 H 4.355380 3.761535 2.720130 4.708432 4.481112 12 C 3.714434 3.165689 2.832742 3.771227 3.981581 13 H 3.866959 3.914793 3.430097 3.660923 4.846263 14 C 3.679825 2.828795 3.147795 3.726043 3.471973 15 H 3.800737 3.423736 3.879505 3.571159 4.091598 16 C 3.912425 2.289052 3.007080 4.274336 2.518258 17 H 4.272239 2.686255 3.741208 4.602806 2.638237 18 C 4.819676 3.177613 2.840965 5.383460 3.411720 19 C 4.826512 2.851139 3.226222 5.375825 2.782743 20 H 5.836354 4.263285 3.888485 6.320022 4.462526 21 H 4.962774 3.262899 2.765085 5.692034 3.340345 22 H 5.047024 2.848249 3.404683 5.752735 2.377154 23 H 5.815667 3.900386 4.295155 6.269260 3.778523 6 7 8 9 10 6 H 0.000000 7 H 3.553686 0.000000 8 O 3.258417 2.075480 0.000000 9 O 2.109455 2.073761 2.288021 0.000000 10 C 2.518602 4.868574 3.876432 2.952471 0.000000 11 H 2.634255 5.163208 4.573064 3.108198 1.088994 12 C 3.456770 4.772494 3.582260 3.067078 1.382706 13 H 4.066122 4.919647 4.054331 3.227284 2.144194 14 C 3.968310 4.744139 3.068517 3.527739 2.403108 15 H 4.815978 4.863442 3.218748 3.965953 3.377829 16 C 3.706192 4.827645 2.912769 3.830852 2.732875 17 H 4.488889 5.092786 3.032584 4.507433 3.814523 18 C 2.774915 5.628317 4.363406 3.949152 1.514645 19 C 3.490332 5.644829 3.945538 4.386419 2.558164 20 H 3.737519 6.677885 5.408855 4.906743 2.132282 21 H 2.308993 5.599324 4.585334 4.000878 2.154343 22 H 3.526232 5.700590 4.051412 4.701611 3.348063 23 H 4.535680 6.677905 4.891302 5.398274 3.249548 11 12 13 14 15 11 H 0.000000 12 C 2.134680 0.000000 13 H 2.455710 1.087104 0.000000 14 C 3.385816 1.411253 2.166989 0.000000 15 H 4.267540 2.167266 2.490505 1.087040 0.000000 16 C 3.814856 2.400772 3.377828 1.383229 2.147064 17 H 4.890865 3.384996 4.270383 2.135602 2.461081 18 C 2.218033 2.523508 3.496008 2.930272 4.017071 19 C 3.541573 2.913701 3.999828 2.513306 3.487807 20 H 2.573655 3.036338 3.895846 3.543874 4.592014 21 H 2.514355 3.380944 4.284653 3.829935 4.905116 22 H 4.240561 3.857220 4.938312 3.393156 4.294178 23 H 4.191699 3.452328 4.488262 2.972750 3.837165 16 17 18 19 20 16 C 0.000000 17 H 1.088841 0.000000 18 C 2.559351 3.539470 0.000000 19 C 1.514993 2.220397 1.557049 0.000000 20 H 3.308160 4.250475 1.098696 2.180817 0.000000 21 H 3.298411 4.179601 1.098659 2.203968 1.745979 22 H 2.158323 2.498267 2.202582 1.097997 2.869660 23 H 2.126312 2.599807 2.180081 1.098778 2.279626 21 22 23 21 H 0.000000 22 H 2.344272 0.000000 23 H 2.922129 1.748104 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588720 0.000535 0.205865 2 6 0 0.753170 0.689155 -0.887614 3 6 0 0.758904 -0.694620 -0.889844 4 1 0 2.861497 0.004927 1.264777 5 1 0 0.446399 1.341113 -1.694232 6 1 0 0.457223 -1.351800 -1.693721 7 1 0 3.492892 -0.005474 -0.428491 8 8 0 1.799591 1.145156 -0.087315 9 8 0 1.795019 -1.142834 -0.076181 10 6 0 -1.129149 -1.370178 0.262408 11 1 0 -1.011309 -2.450801 0.197022 12 6 0 -0.831648 -0.734721 1.453863 13 1 0 -0.405377 -1.299001 2.279499 14 6 0 -0.797409 0.675905 1.478313 15 1 0 -0.338114 1.190289 2.318619 16 6 0 -1.077769 1.361794 0.310290 17 1 0 -0.918845 2.438509 0.278615 18 6 0 -2.077654 -0.746820 -0.740543 19 6 0 -2.087477 0.808798 -0.674539 20 1 0 -3.089872 -1.123200 -0.538337 21 1 0 -1.836809 -1.096367 -1.753885 22 1 0 -1.928669 1.244594 -1.669758 23 1 0 -3.084027 1.149536 -0.361332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9543006 0.9988032 0.9271709 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1486510068 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.010587 -0.000244 -0.004041 Ang= 1.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490551196 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037896 -0.000481128 -0.000098317 2 6 0.000069935 0.000054181 -0.000017003 3 6 0.000082225 -0.000221584 -0.000142726 4 1 0.000015919 0.000060177 0.000028150 5 1 0.000002285 0.000009234 -0.000014748 6 1 0.000088243 -0.000043412 -0.000004441 7 1 -0.000054611 -0.000139072 0.000044001 8 8 -0.000192904 0.000417580 0.000051784 9 8 0.000169663 0.000332705 0.000162904 10 6 -0.000118062 -0.000100849 0.000000499 11 1 -0.000058117 -0.000011930 -0.000020265 12 6 0.000029731 0.000112867 -0.000048464 13 1 0.000008411 0.000009962 0.000001436 14 6 0.000011652 -0.000083304 -0.000027613 15 1 0.000006759 -0.000004740 -0.000000864 16 6 -0.000000527 0.000077290 -0.000030418 17 1 0.000050004 -0.000006346 0.000030370 18 6 -0.000053522 0.000139260 0.000008148 19 6 0.000017552 -0.000116873 0.000094256 20 1 -0.000027577 -0.000001323 0.000081194 21 1 0.000099258 0.000065454 0.000005096 22 1 -0.000119464 0.000019458 0.000017504 23 1 0.000011043 -0.000087608 -0.000120483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481128 RMS 0.000115002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342582 RMS 0.000056895 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 7 8 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00046 0.00266 0.00405 0.00550 Eigenvalues --- 0.01343 0.01460 0.01500 0.01625 0.02302 Eigenvalues --- 0.02426 0.02542 0.02878 0.03163 0.03548 Eigenvalues --- 0.03648 0.04083 0.04361 0.04692 0.05165 Eigenvalues --- 0.05200 0.05472 0.06936 0.07229 0.07483 Eigenvalues --- 0.07512 0.07950 0.08547 0.09107 0.09625 Eigenvalues --- 0.09917 0.10343 0.10670 0.11109 0.11812 Eigenvalues --- 0.11869 0.12658 0.14567 0.18615 0.18985 Eigenvalues --- 0.23680 0.25479 0.25771 0.25881 0.28663 Eigenvalues --- 0.29368 0.29891 0.30415 0.31516 0.31909 Eigenvalues --- 0.31922 0.32771 0.33989 0.35270 0.35271 Eigenvalues --- 0.35966 0.36059 0.37677 0.38794 0.39182 Eigenvalues --- 0.41537 0.41580 0.43862 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 0.56679 0.56412 -0.17060 0.16816 -0.15618 D29 R5 D45 D61 D13 1 0.15613 -0.12218 0.11734 -0.11582 -0.11342 RFO step: Lambda0=2.282514633D-08 Lambda=-9.44022961D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03452507 RMS(Int)= 0.00068728 Iteration 2 RMS(Cart)= 0.00086110 RMS(Int)= 0.00018623 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00018623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06640 0.00002 0.00000 0.00024 0.00024 2.06664 R2 2.08725 0.00002 0.00000 0.00023 0.00023 2.08748 R3 2.68503 -0.00034 0.00000 -0.00535 -0.00525 2.67978 R4 2.68368 0.00031 0.00000 0.00484 0.00495 2.68863 R5 2.61498 -0.00016 0.00000 -0.00199 -0.00218 2.61280 R6 2.04387 0.00001 0.00000 -0.00017 -0.00017 2.04370 R7 2.63440 0.00003 0.00000 -0.00120 -0.00125 2.63315 R8 4.32568 -0.00002 0.00000 0.01676 0.01673 4.34241 R9 2.04328 0.00000 0.00000 0.00001 0.00001 2.04329 R10 2.62969 0.00015 0.00000 0.00337 0.00333 2.63302 R11 4.37046 -0.00009 0.00000 -0.01543 -0.01544 4.35503 R12 2.05790 0.00000 0.00000 -0.00022 -0.00022 2.05768 R13 2.61294 -0.00008 0.00000 -0.00115 -0.00112 2.61182 R14 2.86226 -0.00006 0.00000 -0.00060 -0.00060 2.86166 R15 2.05433 0.00000 0.00000 -0.00002 -0.00002 2.05431 R16 2.66688 0.00006 0.00000 0.00110 0.00117 2.66806 R17 2.05421 0.00000 0.00000 0.00001 0.00001 2.05422 R18 2.61392 -0.00003 0.00000 -0.00106 -0.00102 2.61290 R19 2.05761 0.00000 0.00000 0.00029 0.00029 2.05790 R20 2.86292 -0.00009 0.00000 -0.00109 -0.00110 2.86182 R21 2.94240 0.00014 0.00000 0.00252 0.00250 2.94490 R22 2.07623 -0.00001 0.00000 0.00009 0.00009 2.07633 R23 2.07616 0.00000 0.00000 -0.00079 -0.00079 2.07538 R24 2.07491 -0.00001 0.00000 0.00074 0.00074 2.07565 R25 2.07639 0.00000 0.00000 -0.00022 -0.00022 2.07617 A1 1.93048 -0.00002 0.00000 -0.00083 -0.00083 1.92966 A2 1.91253 0.00005 0.00000 0.00184 0.00180 1.91434 A3 1.91238 -0.00006 0.00000 -0.00305 -0.00309 1.90929 A4 1.91827 -0.00007 0.00000 -0.00046 -0.00043 1.91784 A5 1.91672 0.00018 0.00000 0.00355 0.00358 1.92030 A6 1.87256 -0.00008 0.00000 -0.00106 -0.00105 1.87151 A7 2.21775 0.00000 0.00000 0.00280 0.00272 2.22047 A8 1.90172 -0.00003 0.00000 -0.00221 -0.00217 1.89955 A9 1.87340 0.00000 0.00000 -0.00286 -0.00330 1.87010 A10 2.03071 0.00003 0.00000 0.00310 0.00314 2.03385 A11 1.55708 0.00000 0.00000 -0.01166 -0.01147 1.54561 A12 1.77609 -0.00002 0.00000 0.00983 0.01008 1.78618 A13 2.22412 -0.00002 0.00000 -0.00167 -0.00174 2.22238 A14 1.90100 0.00001 0.00000 0.00204 0.00208 1.90308 A15 1.86284 0.00004 0.00000 0.00437 0.00393 1.86678 A16 2.03385 0.00003 0.00000 0.00111 0.00116 2.03501 A17 1.53588 0.00000 0.00000 0.00745 0.00763 1.54352 A18 1.79512 -0.00008 0.00000 -0.01689 -0.01665 1.77847 A19 1.84610 0.00017 0.00000 0.00260 0.00245 1.84855 A20 1.84724 -0.00008 0.00000 -0.00275 -0.00288 1.84435 A21 1.74325 0.00000 0.00000 -0.00965 -0.00955 1.73370 A22 1.69050 0.00002 0.00000 0.00833 0.00843 1.69892 A23 1.63194 -0.00002 0.00000 0.01243 0.01227 1.64421 A24 2.07659 -0.00001 0.00000 0.00098 0.00103 2.07762 A25 2.02238 -0.00001 0.00000 0.00205 0.00230 2.02468 A26 2.11318 0.00002 0.00000 -0.00768 -0.00804 2.10514 A27 2.09468 0.00000 0.00000 0.00241 0.00252 2.09721 A28 2.07090 -0.00001 0.00000 -0.00171 -0.00195 2.06895 A29 2.08997 0.00001 0.00000 0.00039 0.00051 2.09048 A30 2.09051 0.00000 0.00000 -0.00042 -0.00031 2.09020 A31 2.06700 0.00000 0.00000 0.00182 0.00159 2.06859 A32 2.09873 -0.00001 0.00000 -0.00248 -0.00237 2.09636 A33 1.70527 0.00000 0.00000 -0.00604 -0.00592 1.69935 A34 1.73008 0.00002 0.00000 0.00749 0.00758 1.73766 A35 1.65655 -0.00002 0.00000 -0.01342 -0.01360 1.64295 A36 2.07753 -0.00001 0.00000 -0.00173 -0.00171 2.07582 A37 2.09787 0.00002 0.00000 0.00988 0.00955 2.10742 A38 2.02563 -0.00001 0.00000 -0.00291 -0.00268 2.02295 A39 1.96823 0.00000 0.00000 0.00200 0.00096 1.96920 A40 1.89028 -0.00001 0.00000 -0.00520 -0.00490 1.88539 A41 1.92041 -0.00002 0.00000 0.00231 0.00265 1.92306 A42 1.90566 0.00003 0.00000 0.00007 0.00042 1.90608 A43 1.93729 0.00002 0.00000 -0.00085 -0.00058 1.93671 A44 1.83664 -0.00001 0.00000 0.00147 0.00131 1.83795 A45 1.96929 -0.00003 0.00000 0.00028 -0.00077 1.96852 A46 1.92617 -0.00002 0.00000 -0.00482 -0.00448 1.92168 A47 1.88176 0.00000 0.00000 0.00500 0.00531 1.88707 A48 1.93607 0.00002 0.00000 0.00037 0.00063 1.93670 A49 1.90459 0.00004 0.00000 0.00186 0.00220 1.90679 A50 1.84052 -0.00002 0.00000 -0.00263 -0.00278 1.83774 D1 -2.37550 0.00006 0.00000 -0.00666 -0.00668 -2.38218 D2 1.78282 0.00011 0.00000 -0.00652 -0.00654 1.77629 D3 -0.30054 -0.00002 0.00000 -0.00991 -0.00999 -0.31052 D4 2.38513 -0.00001 0.00000 -0.00121 -0.00119 2.38394 D5 -1.77429 0.00003 0.00000 -0.00192 -0.00191 -1.77620 D6 0.31006 0.00000 0.00000 -0.00111 -0.00104 0.30903 D7 -0.00235 -0.00001 0.00000 -0.01269 -0.01268 -0.01504 D8 2.59788 0.00004 0.00000 -0.00916 -0.00909 2.58879 D9 -1.75844 -0.00003 0.00000 -0.02555 -0.02540 -1.78384 D10 -2.58481 -0.00004 0.00000 -0.02047 -0.02052 -2.60533 D11 0.01543 0.00002 0.00000 -0.01693 -0.01693 -0.00150 D12 1.94229 -0.00006 0.00000 -0.03333 -0.03324 1.90905 D13 1.78802 -0.00001 0.00000 -0.02942 -0.02956 1.75846 D14 -1.89492 0.00005 0.00000 -0.02589 -0.02597 -1.92090 D15 0.03194 -0.00003 0.00000 -0.04228 -0.04228 -0.01035 D16 0.17726 0.00003 0.00000 0.01667 0.01673 0.19399 D17 -2.47239 0.00002 0.00000 0.00970 0.00975 -2.46264 D18 2.15238 0.00002 0.00000 0.01719 0.01688 2.16926 D19 0.96930 0.00001 0.00000 0.03613 0.03612 1.00542 D20 3.08432 0.00000 0.00000 0.03460 0.03465 3.11897 D21 -1.14962 -0.00001 0.00000 0.02993 0.03014 -1.11948 D22 -3.06510 0.00001 0.00000 0.03392 0.03390 -3.03121 D23 -0.95009 0.00000 0.00000 0.03239 0.03243 -0.91765 D24 1.09916 -0.00001 0.00000 0.02772 0.02792 1.12708 D25 -1.02690 0.00004 0.00000 0.03534 0.03536 -0.99154 D26 1.08812 0.00003 0.00000 0.03382 0.03389 1.12201 D27 3.13736 0.00002 0.00000 0.02914 0.02938 -3.11644 D28 -0.20177 0.00000 0.00000 0.01106 0.01103 -0.19075 D29 2.46481 0.00003 0.00000 0.01314 0.01313 2.47794 D30 -2.17361 0.00000 0.00000 0.01326 0.01356 -2.16005 D31 -3.13722 0.00002 0.00000 0.03562 0.03557 -3.10165 D32 -1.02391 0.00002 0.00000 0.03658 0.03658 -0.98733 D33 1.10341 0.00004 0.00000 0.03222 0.03200 1.13541 D34 0.90057 0.00003 0.00000 0.03388 0.03385 0.93441 D35 3.01387 0.00003 0.00000 0.03483 0.03486 3.04873 D36 -1.14200 0.00005 0.00000 0.03047 0.03028 -1.11171 D37 -1.13753 0.00001 0.00000 0.03225 0.03217 -1.10536 D38 0.97578 0.00001 0.00000 0.03320 0.03318 1.00896 D39 3.10310 0.00002 0.00000 0.02884 0.02861 3.13170 D40 -1.74637 -0.00002 0.00000 0.00494 0.00478 -1.74158 D41 1.14432 -0.00002 0.00000 0.00983 0.00969 1.15401 D42 0.09180 -0.00001 0.00000 -0.00107 -0.00105 0.09075 D43 2.98248 -0.00001 0.00000 0.00381 0.00386 2.98634 D44 2.82117 -0.00001 0.00000 -0.01341 -0.01325 2.80791 D45 -0.57133 -0.00001 0.00000 -0.00852 -0.00835 -0.57968 D46 -1.25113 0.00003 0.00000 0.04748 0.04765 -1.20348 D47 2.92108 0.00000 0.00000 0.04969 0.04988 2.97096 D48 0.92217 0.00003 0.00000 0.04959 0.04962 0.97179 D49 -3.04453 0.00004 0.00000 0.05162 0.05170 -2.99283 D50 1.12768 0.00002 0.00000 0.05383 0.05392 1.18160 D51 -0.87123 0.00005 0.00000 0.05373 0.05367 -0.81756 D52 0.49718 0.00004 0.00000 0.06374 0.06374 0.56092 D53 -1.61379 0.00002 0.00000 0.06595 0.06597 -1.54783 D54 2.67048 0.00005 0.00000 0.06585 0.06571 2.73619 D55 -2.88297 0.00001 0.00000 -0.01423 -0.01425 -2.89722 D56 0.01204 -0.00002 0.00000 -0.01944 -0.01945 -0.00742 D57 0.00840 0.00000 0.00000 -0.00906 -0.00907 -0.00066 D58 2.90341 -0.00002 0.00000 -0.01427 -0.01427 2.88914 D59 -1.16100 0.00004 0.00000 0.01110 0.01125 -1.14975 D60 -2.99290 0.00002 0.00000 0.00645 0.00641 -2.98649 D61 0.58950 0.00002 0.00000 -0.00608 -0.00627 0.58323 D62 1.73281 0.00002 0.00000 0.00617 0.00633 1.73914 D63 -0.09909 0.00000 0.00000 0.00152 0.00149 -0.09760 D64 -2.79987 0.00000 0.00000 -0.01101 -0.01119 -2.81106 D65 1.17498 0.00001 0.00000 0.04885 0.04865 1.22363 D66 -1.00189 0.00002 0.00000 0.05187 0.05182 -0.95007 D67 -3.00373 0.00005 0.00000 0.05474 0.05454 -2.94919 D68 -0.60302 0.00002 0.00000 0.06209 0.06209 -0.54093 D69 -2.77989 0.00003 0.00000 0.06512 0.06526 -2.71463 D70 1.50145 0.00005 0.00000 0.06799 0.06799 1.56944 D71 2.96682 0.00002 0.00000 0.04975 0.04966 3.01648 D72 0.78995 0.00003 0.00000 0.05278 0.05283 0.84278 D73 -1.21189 0.00006 0.00000 0.05565 0.05556 -1.15633 D74 0.06918 -0.00003 0.00000 -0.08376 -0.08375 -0.01457 D75 2.24064 -0.00006 0.00000 -0.08963 -0.08975 2.15088 D76 -2.02220 -0.00005 0.00000 -0.09151 -0.09147 -2.11366 D77 2.17136 -0.00003 0.00000 -0.08899 -0.08903 2.08233 D78 -1.94036 -0.00007 0.00000 -0.09486 -0.09503 -2.03539 D79 0.07999 -0.00005 0.00000 -0.09674 -0.09674 -0.01675 D80 -2.09485 -0.00002 0.00000 -0.08765 -0.08752 -2.18237 D81 0.07662 -0.00005 0.00000 -0.09352 -0.09353 -0.01691 D82 2.09697 -0.00004 0.00000 -0.09540 -0.09524 2.00173 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.156695 0.001800 NO RMS Displacement 0.034511 0.001200 NO Predicted change in Energy=-5.493580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579109 0.002558 0.172092 2 6 0 -0.716631 -0.697305 -0.865922 3 6 0 -0.716326 0.685284 -0.877041 4 1 0 -2.882261 0.014765 1.222780 5 1 0 -0.393081 -1.357986 -1.658647 6 1 0 -0.381081 1.334552 -1.674028 7 1 0 -3.465311 -0.005591 -0.487317 8 8 0 -1.779106 -1.140646 -0.080960 9 8 0 -1.778433 1.146274 -0.101929 10 6 0 1.105166 1.367045 0.359271 11 1 0 0.962064 2.445103 0.304807 12 6 0 0.782158 0.705658 1.529088 13 1 0 0.313040 1.243625 2.349024 14 6 0 0.789113 -0.706199 1.529803 15 1 0 0.325802 -1.247642 2.350687 16 6 0 1.110138 -1.365437 0.357550 17 1 0 0.976845 -2.445044 0.306716 18 6 0 2.117705 0.782202 -0.602967 19 6 0 2.112707 -0.776133 -0.612513 20 1 0 3.113823 1.138725 -0.306517 21 1 0 1.955444 1.181872 -1.612952 22 1 0 1.930807 -1.162355 -1.624542 23 1 0 3.110968 -1.143265 -0.337294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244126 0.000000 3 C 2.244272 1.382634 0.000000 4 H 1.093616 3.091872 3.090327 0.000000 5 H 3.159335 1.081479 2.211413 4.047602 0.000000 6 H 3.164442 2.212255 1.081261 4.048363 2.692609 7 H 1.104646 2.859555 2.861139 1.806874 3.555219 8 O 1.418081 1.393402 2.257713 2.061957 2.111254 9 O 1.422763 2.260506 1.393335 2.062427 3.257896 10 C 3.933286 3.013566 2.304581 4.298126 3.707091 11 H 4.303899 3.750114 2.703834 4.639834 4.489439 12 C 3.692411 3.154481 2.834665 3.741541 3.975106 13 H 3.826722 3.894009 3.432030 3.603952 4.829949 14 C 3.700085 2.829636 3.161561 3.754070 3.462458 15 H 3.840284 3.425801 3.903903 3.627328 4.074768 16 C 3.939079 2.297906 3.010921 4.311941 2.514911 17 H 4.318991 2.701395 3.750608 4.667176 2.630788 18 C 4.823756 3.208044 2.848901 5.377916 3.463944 19 C 4.820280 2.841757 3.195175 5.379919 2.777035 20 H 5.824896 4.284428 3.898865 6.289282 4.512228 21 H 5.013914 3.351021 2.815407 5.727732 3.459558 22 H 4.992419 2.792973 3.313584 5.714759 2.332357 23 H 5.826608 3.889582 4.275874 6.300291 3.751059 6 7 8 9 10 6 H 0.000000 7 H 3.566054 0.000000 8 O 3.258672 2.072864 0.000000 9 O 2.111761 2.078672 2.287016 0.000000 10 C 2.518787 4.846659 3.847250 2.928581 0.000000 11 H 2.636883 5.122013 4.529948 3.059855 1.088878 12 C 3.465341 4.755288 3.544174 3.067733 1.382114 13 H 4.083506 4.886850 3.995828 3.223492 2.145184 14 C 3.974739 4.760226 3.062523 3.561810 2.401744 15 H 4.833813 4.895865 3.217918 4.021686 3.377830 16 C 3.693371 4.847445 2.930965 3.855341 2.732486 17 H 4.478020 5.129734 3.073599 4.544899 3.814610 18 C 2.774202 5.639509 4.376639 3.945057 1.514325 19 C 3.435228 5.632380 3.944823 4.370047 2.559827 20 H 3.758030 6.680356 5.402515 4.896538 2.128405 21 H 2.342305 5.662306 4.657032 4.028188 2.155673 22 H 3.403207 5.634667 4.018279 4.626724 3.318894 23 H 4.485627 6.675647 4.896789 5.404038 3.287872 11 12 13 14 15 11 H 0.000000 12 C 2.134689 0.000000 13 H 2.458374 1.087094 0.000000 14 C 3.385444 1.411875 2.167852 0.000000 15 H 4.269288 2.167641 2.491299 1.087046 0.000000 16 C 3.813781 2.401980 3.377652 1.382688 2.145147 17 H 4.890170 3.385118 4.268248 2.134190 2.456716 18 C 2.219190 2.516984 3.490556 2.920480 4.006901 19 C 3.541443 2.924470 4.011100 2.519188 3.492264 20 H 2.590446 2.998943 3.860996 3.489999 4.530844 21 H 2.502071 3.387595 4.289354 3.847343 4.926328 22 H 4.204118 3.841126 4.918854 3.385474 4.287862 23 H 4.231604 3.510735 4.554333 3.011327 3.872117 16 17 18 19 20 16 C 0.000000 17 H 1.088992 0.000000 18 C 2.559323 3.541780 0.000000 19 C 1.514412 2.218204 1.558372 0.000000 20 H 3.275144 4.217361 1.098746 2.182327 0.000000 21 H 3.329595 4.218685 1.098241 2.204404 1.746561 22 H 2.154861 2.507008 2.204506 1.098389 2.903737 23 H 2.129669 2.581445 2.182791 1.098661 2.282200 21 22 23 21 H 0.000000 22 H 2.344385 0.000000 23 H 2.892888 1.746469 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588184 -0.000712 0.205291 2 6 0 0.755796 0.692972 -0.888902 3 6 0 0.756018 -0.689657 -0.892562 4 1 0 2.861410 -0.007161 1.264207 5 1 0 0.454763 1.349270 -1.694041 6 1 0 0.443619 -1.343315 -1.695222 7 1 0 3.492736 0.004153 -0.428747 8 8 0 1.795506 1.140865 -0.076521 9 8 0 1.795780 -1.146135 -0.085155 10 6 0 -1.099708 -1.365300 0.295243 11 1 0 -0.954953 -2.443593 0.250681 12 6 0 -0.810118 -0.697518 1.470166 13 1 0 -0.364367 -1.230912 2.305971 14 6 0 -0.817307 0.714321 1.463061 15 1 0 -0.377554 1.260323 2.293824 16 6 0 -1.105050 1.367130 0.278632 17 1 0 -0.970533 2.446489 0.225772 18 6 0 -2.084632 -0.785965 -0.698474 19 6 0 -2.079605 0.772298 -0.716286 20 1 0 -3.088704 -1.141190 -0.428481 21 1 0 -1.893723 -1.191025 -1.701277 22 1 0 -1.869126 1.153113 -1.724817 23 1 0 -3.085328 1.140602 -0.471482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536716 0.9994868 0.9278738 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2180945641 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.010202 -0.000080 -0.002571 Ang= 1.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490571952 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221587 0.001431585 0.000235184 2 6 -0.000421277 -0.000061397 0.000010998 3 6 -0.000063475 0.000562154 0.000481485 4 1 0.000022678 -0.000179716 -0.000048489 5 1 -0.000002964 -0.000062989 0.000084426 6 1 -0.000250086 0.000067532 -0.000044196 7 1 0.000124384 0.000398912 -0.000099376 8 8 0.000537158 -0.001206222 -0.000129735 9 8 -0.000565368 -0.000923984 -0.000545065 10 6 0.000145019 0.000182870 -0.000091746 11 1 0.000075458 0.000020367 0.000038993 12 6 0.000086038 -0.000226459 0.000181029 13 1 -0.000064581 -0.000036922 -0.000026391 14 6 -0.000167458 0.000216602 -0.000026471 15 1 -0.000010678 0.000010685 0.000003819 16 6 0.000259683 -0.000259788 0.000320841 17 1 -0.000035413 0.000002397 -0.000068207 18 6 0.000093791 -0.000268267 -0.000114816 19 6 -0.000073212 0.000344811 -0.000172133 20 1 0.000035373 -0.000073895 0.000032432 21 1 -0.000015072 -0.000076143 -0.000040151 22 1 0.000049063 0.000026652 -0.000045977 23 1 0.000019352 0.000111216 0.000063549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001431585 RMS 0.000322824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963481 RMS 0.000153853 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 5 6 7 8 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00063 0.00191 0.00463 0.00551 Eigenvalues --- 0.01343 0.01464 0.01499 0.01627 0.02313 Eigenvalues --- 0.02430 0.02544 0.02872 0.03169 0.03553 Eigenvalues --- 0.03652 0.04084 0.04361 0.04702 0.05157 Eigenvalues --- 0.05202 0.05469 0.06897 0.07234 0.07480 Eigenvalues --- 0.07513 0.07956 0.08547 0.09112 0.09618 Eigenvalues --- 0.10025 0.10368 0.10671 0.11169 0.11812 Eigenvalues --- 0.11869 0.12666 0.14571 0.18636 0.18983 Eigenvalues --- 0.23828 0.25483 0.25796 0.25893 0.28669 Eigenvalues --- 0.29387 0.29892 0.30416 0.31517 0.31914 Eigenvalues --- 0.31930 0.32777 0.33997 0.35270 0.35272 Eigenvalues --- 0.35967 0.36059 0.37678 0.38794 0.39182 Eigenvalues --- 0.41541 0.41595 0.43864 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56690 0.56325 -0.17446 0.16719 0.15506 D17 R5 D45 D13 D61 1 -0.14951 -0.12210 0.11759 -0.11562 -0.11520 RFO step: Lambda0=4.877196484D-07 Lambda=-3.06736746D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00692336 RMS(Int)= 0.00003018 Iteration 2 RMS(Cart)= 0.00003691 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06664 -0.00006 0.00000 -0.00006 -0.00006 2.06657 R2 2.08748 -0.00004 0.00000 -0.00026 -0.00026 2.08722 R3 2.67978 0.00096 0.00000 0.00522 0.00522 2.68500 R4 2.68863 -0.00096 0.00000 -0.00477 -0.00477 2.68387 R5 2.61280 0.00039 0.00000 0.00148 0.00148 2.61428 R6 2.04370 -0.00002 0.00000 -0.00013 -0.00013 2.04357 R7 2.63315 -0.00012 0.00000 -0.00092 -0.00092 2.63222 R8 4.34241 0.00014 0.00000 0.00464 0.00464 4.34705 R9 2.04329 0.00000 0.00000 0.00022 0.00022 2.04351 R10 2.63302 -0.00046 0.00000 -0.00090 -0.00090 2.63212 R11 4.35503 0.00020 0.00000 -0.00484 -0.00484 4.35019 R12 2.05768 0.00001 0.00000 0.00008 0.00008 2.05776 R13 2.61182 0.00021 0.00000 0.00122 0.00122 2.61303 R14 2.86166 0.00015 0.00000 0.00056 0.00056 2.86222 R15 2.05431 -0.00001 0.00000 -0.00002 -0.00002 2.05429 R16 2.66806 -0.00014 0.00000 -0.00082 -0.00082 2.66724 R17 2.05422 0.00000 0.00000 0.00006 0.00006 2.05428 R18 2.61290 0.00005 0.00000 0.00024 0.00024 2.61314 R19 2.05790 0.00001 0.00000 -0.00012 -0.00012 2.05778 R20 2.86182 0.00020 0.00000 0.00047 0.00047 2.86229 R21 2.94490 -0.00032 0.00000 -0.00141 -0.00140 2.94350 R22 2.07633 0.00002 0.00000 -0.00002 -0.00002 2.07631 R23 2.07538 0.00001 0.00000 0.00013 0.00013 2.07551 R24 2.07565 0.00002 0.00000 -0.00010 -0.00010 2.07555 R25 2.07617 0.00000 0.00000 0.00011 0.00011 2.07628 A1 1.92966 0.00008 0.00000 0.00041 0.00041 1.93006 A2 1.91434 -0.00019 0.00000 -0.00227 -0.00227 1.91207 A3 1.90929 0.00014 0.00000 0.00331 0.00331 1.91260 A4 1.91784 0.00021 0.00000 0.00007 0.00008 1.91791 A5 1.92030 -0.00050 0.00000 -0.00264 -0.00263 1.91767 A6 1.87151 0.00026 0.00000 0.00115 0.00113 1.87264 A7 2.22047 -0.00001 0.00000 0.00018 0.00018 2.22065 A8 1.89955 0.00010 0.00000 0.00203 0.00203 1.90157 A9 1.87010 -0.00002 0.00000 -0.00141 -0.00144 1.86866 A10 2.03385 -0.00009 0.00000 -0.00145 -0.00145 2.03239 A11 1.54561 -0.00001 0.00000 0.00033 0.00034 1.54594 A12 1.78618 0.00002 0.00000 -0.00061 -0.00060 1.78558 A13 2.22238 0.00002 0.00000 -0.00110 -0.00112 2.22127 A14 1.90308 -0.00001 0.00000 -0.00151 -0.00152 1.90156 A15 1.86678 -0.00009 0.00000 0.00132 0.00130 1.86808 A16 2.03501 -0.00008 0.00000 -0.00240 -0.00242 2.03259 A17 1.54352 0.00005 0.00000 0.00210 0.00211 1.54563 A18 1.77847 0.00018 0.00000 0.00651 0.00651 1.78498 A19 1.84855 -0.00052 0.00000 -0.00126 -0.00128 1.84726 A20 1.84435 0.00020 0.00000 0.00328 0.00327 1.84762 A21 1.73370 -0.00001 0.00000 0.00242 0.00242 1.73612 A22 1.69892 -0.00005 0.00000 -0.00044 -0.00044 1.69849 A23 1.64421 0.00007 0.00000 -0.00055 -0.00056 1.64365 A24 2.07762 0.00001 0.00000 -0.00053 -0.00053 2.07709 A25 2.02468 0.00003 0.00000 -0.00084 -0.00083 2.02385 A26 2.10514 -0.00005 0.00000 0.00081 0.00080 2.10594 A27 2.09721 0.00000 0.00000 -0.00052 -0.00052 2.09669 A28 2.06895 0.00003 0.00000 0.00007 0.00006 2.06901 A29 2.09048 -0.00003 0.00000 -0.00026 -0.00026 2.09022 A30 2.09020 0.00000 0.00000 0.00003 0.00003 2.09023 A31 2.06859 0.00000 0.00000 0.00031 0.00030 2.06889 A32 2.09636 0.00001 0.00000 0.00029 0.00029 2.09665 A33 1.69935 -0.00003 0.00000 -0.00047 -0.00047 1.69888 A34 1.73766 -0.00004 0.00000 -0.00140 -0.00140 1.73627 A35 1.64295 0.00002 0.00000 0.00090 0.00089 1.64384 A36 2.07582 0.00004 0.00000 0.00112 0.00111 2.07693 A37 2.10742 -0.00004 0.00000 -0.00132 -0.00133 2.10610 A38 2.02295 0.00001 0.00000 0.00058 0.00059 2.02355 A39 1.96920 0.00000 0.00000 0.00004 0.00002 1.96921 A40 1.88539 0.00002 0.00000 0.00050 0.00051 1.88590 A41 1.92306 0.00004 0.00000 -0.00022 -0.00021 1.92285 A42 1.90608 -0.00007 0.00000 -0.00056 -0.00055 1.90553 A43 1.93671 -0.00003 0.00000 -0.00007 -0.00007 1.93664 A44 1.83795 0.00003 0.00000 0.00034 0.00034 1.83829 A45 1.96852 0.00009 0.00000 0.00070 0.00068 1.96919 A46 1.92168 0.00003 0.00000 0.00100 0.00101 1.92269 A47 1.88707 -0.00001 0.00000 -0.00104 -0.00103 1.88604 A48 1.93670 -0.00005 0.00000 -0.00007 -0.00006 1.93663 A49 1.90679 -0.00010 0.00000 -0.00120 -0.00119 1.90560 A50 1.83774 0.00004 0.00000 0.00054 0.00054 1.83827 D1 -2.38218 -0.00013 0.00000 0.00714 0.00714 -2.37504 D2 1.77629 -0.00025 0.00000 0.00805 0.00805 1.78433 D3 -0.31052 0.00008 0.00000 0.01051 0.01050 -0.30002 D4 2.38394 -0.00003 0.00000 -0.00928 -0.00928 2.37466 D5 -1.77620 -0.00016 0.00000 -0.00832 -0.00832 -1.78453 D6 0.30903 -0.00003 0.00000 -0.00904 -0.00904 0.29998 D7 -0.01504 0.00007 0.00000 0.01331 0.01331 -0.00172 D8 2.58879 -0.00010 0.00000 0.00248 0.00249 2.59129 D9 -1.78384 0.00006 0.00000 0.00990 0.00991 -1.77393 D10 -2.60533 0.00010 0.00000 0.01219 0.01219 -2.59314 D11 -0.00150 -0.00007 0.00000 0.00136 0.00137 -0.00013 D12 1.90905 0.00009 0.00000 0.00878 0.00879 1.91784 D13 1.75846 0.00004 0.00000 0.01265 0.01264 1.77110 D14 -1.92090 -0.00012 0.00000 0.00182 0.00183 -1.91907 D15 -0.01035 0.00003 0.00000 0.00924 0.00924 -0.00110 D16 0.19399 -0.00010 0.00000 -0.00766 -0.00765 0.18634 D17 -2.46264 -0.00010 0.00000 -0.00907 -0.00906 -2.47170 D18 2.16926 -0.00008 0.00000 -0.00875 -0.00876 2.16050 D19 1.00542 0.00002 0.00000 -0.00801 -0.00800 0.99741 D20 3.11897 0.00005 0.00000 -0.00732 -0.00732 3.11165 D21 -1.11948 0.00006 0.00000 -0.00676 -0.00674 -1.12623 D22 -3.03121 0.00000 0.00000 -0.00800 -0.00799 -3.03920 D23 -0.91765 0.00003 0.00000 -0.00731 -0.00731 -0.92496 D24 1.12708 0.00004 0.00000 -0.00674 -0.00673 1.12034 D25 -0.99154 -0.00009 0.00000 -0.00946 -0.00945 -1.00100 D26 1.12201 -0.00006 0.00000 -0.00877 -0.00877 1.11324 D27 -3.11644 -0.00005 0.00000 -0.00820 -0.00819 -3.12464 D28 -0.19075 0.00003 0.00000 0.00451 0.00451 -0.18624 D29 2.47794 -0.00008 0.00000 -0.00460 -0.00458 2.47336 D30 -2.16005 0.00005 0.00000 0.00058 0.00060 -2.15945 D31 -3.10165 -0.00001 0.00000 -0.00800 -0.00801 -3.10966 D32 -0.98733 -0.00001 0.00000 -0.00807 -0.00807 -0.99540 D33 1.13541 -0.00005 0.00000 -0.00742 -0.00744 1.12797 D34 0.93441 -0.00004 0.00000 -0.00788 -0.00788 0.92654 D35 3.04873 -0.00004 0.00000 -0.00795 -0.00794 3.04079 D36 -1.11171 -0.00008 0.00000 -0.00730 -0.00731 -1.11902 D37 -1.10536 0.00002 0.00000 -0.00638 -0.00639 -1.11174 D38 1.00896 0.00002 0.00000 -0.00645 -0.00645 1.00251 D39 3.13170 -0.00002 0.00000 -0.00580 -0.00582 3.12589 D40 -1.74158 0.00007 0.00000 0.00152 0.00151 -1.74007 D41 1.15401 0.00007 0.00000 -0.00173 -0.00174 1.15227 D42 0.09075 0.00004 0.00000 0.00395 0.00395 0.09470 D43 2.98634 0.00003 0.00000 0.00070 0.00070 2.98704 D44 2.80791 0.00003 0.00000 0.00226 0.00227 2.81018 D45 -0.57968 0.00002 0.00000 -0.00099 -0.00098 -0.58067 D46 -1.20348 -0.00002 0.00000 -0.00887 -0.00887 -1.21234 D47 2.97096 0.00005 0.00000 -0.00854 -0.00853 2.96242 D48 0.97179 -0.00002 0.00000 -0.00911 -0.00911 0.96269 D49 -2.99283 -0.00006 0.00000 -0.01116 -0.01116 -3.00399 D50 1.18160 0.00001 0.00000 -0.01083 -0.01082 1.17078 D51 -0.81756 -0.00006 0.00000 -0.01139 -0.01140 -0.82896 D52 0.56092 -0.00004 0.00000 -0.00958 -0.00958 0.55135 D53 -1.54783 0.00003 0.00000 -0.00924 -0.00924 -1.55707 D54 2.73619 -0.00004 0.00000 -0.00981 -0.00981 2.72638 D55 -2.89722 -0.00002 0.00000 0.00374 0.00374 -2.89348 D56 -0.00742 0.00003 0.00000 0.00655 0.00655 -0.00087 D57 -0.00066 -0.00003 0.00000 0.00046 0.00046 -0.00020 D58 2.88914 0.00003 0.00000 0.00327 0.00327 2.89241 D59 -1.14975 -0.00010 0.00000 -0.00244 -0.00243 -1.15218 D60 -2.98649 -0.00005 0.00000 -0.00082 -0.00082 -2.98732 D61 0.58323 -0.00010 0.00000 -0.00197 -0.00197 0.58126 D62 1.73914 -0.00004 0.00000 0.00034 0.00035 1.73949 D63 -0.09760 0.00001 0.00000 0.00196 0.00196 -0.09564 D64 -2.81106 -0.00004 0.00000 0.00081 0.00081 -2.81025 D65 1.22363 0.00002 0.00000 -0.00893 -0.00894 1.21469 D66 -0.95007 0.00000 0.00000 -0.01012 -0.01012 -0.96019 D67 -2.94919 -0.00005 0.00000 -0.01071 -0.01072 -2.95990 D68 -0.54093 0.00005 0.00000 -0.00869 -0.00869 -0.54962 D69 -2.71463 0.00003 0.00000 -0.00987 -0.00987 -2.72450 D70 1.56944 -0.00002 0.00000 -0.01046 -0.01046 1.55898 D71 3.01648 0.00000 0.00000 -0.00994 -0.00995 3.00654 D72 0.84278 -0.00003 0.00000 -0.01113 -0.01113 0.83166 D73 -1.15633 -0.00008 0.00000 -0.01172 -0.01172 -1.16806 D74 -0.01457 -0.00001 0.00000 0.01324 0.01324 -0.00133 D75 2.15088 0.00006 0.00000 0.01502 0.01502 2.16590 D76 -2.11366 0.00001 0.00000 0.01493 0.01493 -2.09873 D77 2.08233 -0.00003 0.00000 0.01352 0.01352 2.09585 D78 -2.03539 0.00004 0.00000 0.01530 0.01530 -2.02010 D79 -0.01675 0.00000 0.00000 0.01520 0.01520 -0.00155 D80 -2.18237 -0.00005 0.00000 0.01356 0.01356 -2.16880 D81 -0.01691 0.00002 0.00000 0.01534 0.01534 -0.00157 D82 2.00173 -0.00002 0.00000 0.01525 0.01525 2.01698 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.029558 0.001800 NO RMS Displacement 0.006924 0.001200 NO Predicted change in Energy=-1.519157D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578993 -0.000177 0.172954 2 6 0 -0.716131 -0.693072 -0.870624 3 6 0 -0.716596 0.690344 -0.872561 4 1 0 -2.876905 0.001018 1.225176 5 1 0 -0.388040 -1.348402 -1.665829 6 1 0 -0.387740 1.344180 -1.668632 7 1 0 -3.468088 -0.001211 -0.482367 8 8 0 -1.780513 -1.144733 -0.093901 9 8 0 -1.781346 1.143425 -0.097267 10 6 0 1.107448 1.366994 0.358010 11 1 0 0.969281 2.445804 0.304852 12 6 0 0.784596 0.706519 1.529145 13 1 0 0.317277 1.246188 2.348977 14 6 0 0.785429 -0.704921 1.529721 15 1 0 0.318918 -1.244478 2.350075 16 6 0 1.108079 -1.365852 0.358719 17 1 0 0.971365 -2.444911 0.306679 18 6 0 2.115843 0.779388 -0.607360 19 6 0 2.115487 -0.778243 -0.607741 20 1 0 3.112992 1.140039 -0.319539 21 1 0 1.945662 1.172584 -1.618656 22 1 0 1.943539 -1.170866 -1.618987 23 1 0 3.112876 -1.139558 -0.321652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244864 0.000000 3 C 2.244647 1.383418 0.000000 4 H 1.093583 3.089189 3.089111 0.000000 5 H 3.162136 1.081411 2.212172 4.046393 0.000000 6 H 3.162329 2.212477 1.081378 4.046499 2.692584 7 H 1.104508 2.864033 2.863775 1.806988 3.564015 8 O 1.420841 1.392912 2.259588 2.062713 2.109838 9 O 1.420241 2.259533 1.392859 2.062571 3.257436 10 C 3.936146 3.013114 2.302021 4.300341 3.702133 11 H 4.311666 3.751653 2.703724 4.649421 4.485744 12 C 3.694915 3.157519 2.832319 3.741219 3.975630 13 H 3.831041 3.898011 3.428726 3.607794 4.831980 14 C 3.695512 2.831339 3.158133 3.742164 3.464482 15 H 3.832235 3.427576 3.898873 3.609702 4.078979 16 C 3.936251 2.300360 3.012213 4.301067 2.517433 17 H 4.312731 2.702337 3.750953 4.651386 2.634597 18 C 4.822664 3.202736 2.846220 5.375088 3.452141 19 C 4.822137 2.845069 3.201183 5.375017 2.777099 20 H 5.825919 4.280908 3.895357 6.289863 4.501340 21 H 5.005770 3.335471 2.806569 5.719886 3.435660 22 H 5.003485 2.803957 3.331302 5.718326 2.338798 23 H 5.825821 3.893843 4.279825 6.290554 3.755908 6 7 8 9 10 6 H 0.000000 7 H 3.564526 0.000000 8 O 3.257957 2.075201 0.000000 9 O 2.109889 2.074510 2.288161 0.000000 10 C 2.518608 4.849097 3.854000 2.932983 0.000000 11 H 2.636232 5.128141 4.540080 3.069827 1.088919 12 C 3.465078 4.757350 3.555446 3.069228 1.382757 13 H 4.080176 4.888916 4.010596 3.224730 2.145440 14 C 3.975501 4.757742 3.068166 3.556938 2.401966 15 H 4.832238 4.889770 3.223442 4.012814 3.377853 16 C 3.700257 4.848811 2.932187 3.853981 2.732846 17 H 4.483998 5.128646 3.069815 4.540567 3.814679 18 C 2.777268 5.639613 4.375782 3.947252 1.514622 19 C 3.449104 5.638777 3.946791 4.374780 2.559465 20 H 3.757240 6.681286 5.405320 4.899384 2.129035 21 H 2.340237 5.654877 4.645343 4.025675 2.155831 22 H 3.429692 5.652053 4.024318 4.641804 3.323898 23 H 4.498625 6.680625 4.898689 5.405162 3.281233 11 12 13 14 15 11 H 0.000000 12 C 2.134974 0.000000 13 H 2.458177 1.087085 0.000000 14 C 3.385436 1.411441 2.167297 0.000000 15 H 4.268968 2.167296 2.490667 1.087076 0.000000 16 C 3.814562 2.401928 3.377758 1.382816 2.145461 17 H 4.890715 3.385383 4.268844 2.134940 2.458088 18 C 2.218936 2.518369 3.491800 2.922377 4.008913 19 C 3.541340 2.922682 4.009247 2.518566 3.491949 20 H 2.586577 3.004497 3.866299 3.498742 4.540882 21 H 2.504853 3.387321 4.289425 3.844925 4.923343 22 H 4.210776 3.844276 4.922562 3.387135 4.289319 23 H 4.224018 3.500620 4.543063 3.005579 3.867213 16 17 18 19 20 16 C 0.000000 17 H 1.088930 0.000000 18 C 2.559482 3.541383 0.000000 19 C 1.514661 2.218774 1.557631 0.000000 20 H 3.280122 4.222627 1.098735 2.181258 0.000000 21 H 3.324938 4.212178 1.098310 2.203751 1.746833 22 H 2.155767 2.505294 2.203762 1.098333 2.897666 23 H 2.129161 2.585501 2.181297 1.098718 2.279598 21 22 23 21 H 0.000000 22 H 2.343451 0.000000 23 H 2.896655 1.746827 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587564 -0.000677 0.208111 2 6 0 0.755878 0.692036 -0.889382 3 6 0 0.755883 -0.691382 -0.890211 4 1 0 2.854962 -0.001133 1.268499 5 1 0 0.451136 1.346843 -1.694248 6 1 0 0.449911 -1.345740 -1.694930 7 1 0 3.495215 -0.000479 -0.421258 8 8 0 1.797552 1.143945 -0.082599 9 8 0 1.797627 -1.144215 -0.084130 10 6 0 -1.103194 -1.366406 0.287701 11 1 0 -0.963952 -2.445306 0.239408 12 6 0 -0.814053 -0.705106 1.467149 13 1 0 -0.370809 -1.244282 2.300562 14 6 0 -0.814375 0.706335 1.466585 15 1 0 -0.371551 1.246385 2.299643 16 6 0 -1.102824 1.366439 0.286230 17 1 0 -0.964261 2.445409 0.237307 18 6 0 -2.083067 -0.779220 -0.706855 19 6 0 -2.082118 0.778410 -0.708457 20 1 0 -3.088248 -1.139291 -0.447669 21 1 0 -1.883896 -1.173286 -1.712503 22 1 0 -1.880890 1.170162 -1.714625 23 1 0 -3.087219 1.140304 -0.451580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532307 0.9988825 0.9273120 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1174892164 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001886 0.000074 0.000230 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586331 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019878 -0.000203331 -0.000073922 2 6 -0.000056199 0.000014853 -0.000022696 3 6 -0.000038261 -0.000052578 0.000047737 4 1 0.000011716 0.000013842 0.000001034 5 1 0.000015121 -0.000000090 0.000002879 6 1 -0.000016916 -0.000006549 -0.000008126 7 1 -0.000020762 -0.000038574 0.000015850 8 8 -0.000033795 0.000132525 0.000019935 9 8 0.000131381 0.000145758 0.000024886 10 6 -0.000020976 -0.000025913 0.000000379 11 1 0.000009598 0.000000751 0.000006113 12 6 -0.000001228 0.000018439 -0.000017533 13 1 0.000002019 -0.000000458 0.000000356 14 6 -0.000013155 -0.000009572 -0.000020577 15 1 0.000002171 -0.000000487 0.000000723 16 6 0.000020971 0.000008089 0.000019888 17 1 -0.000006597 0.000000383 0.000001560 18 6 0.000005739 0.000015752 0.000008433 19 6 -0.000005936 -0.000013987 -0.000000308 20 1 -0.000004146 0.000007698 -0.000006698 21 1 -0.000002228 0.000003410 -0.000000105 22 1 0.000004830 -0.000005559 0.000002878 23 1 -0.000003226 -0.000004401 -0.000002688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203331 RMS 0.000042276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141176 RMS 0.000019373 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 5 6 7 8 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03857 0.00037 0.00273 0.00441 0.00560 Eigenvalues --- 0.01343 0.01464 0.01498 0.01628 0.02316 Eigenvalues --- 0.02427 0.02544 0.02855 0.03166 0.03550 Eigenvalues --- 0.03649 0.04084 0.04360 0.04700 0.05147 Eigenvalues --- 0.05203 0.05469 0.06788 0.07232 0.07471 Eigenvalues --- 0.07513 0.07958 0.08546 0.09099 0.09609 Eigenvalues --- 0.10114 0.10392 0.10672 0.11202 0.11813 Eigenvalues --- 0.11869 0.12671 0.14571 0.18643 0.18975 Eigenvalues --- 0.23941 0.25487 0.25839 0.25894 0.28665 Eigenvalues --- 0.29421 0.29893 0.30416 0.31517 0.31914 Eigenvalues --- 0.31932 0.32787 0.34005 0.35270 0.35272 Eigenvalues --- 0.35966 0.36059 0.37744 0.38794 0.39203 Eigenvalues --- 0.41542 0.41596 0.43860 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56877 0.56145 -0.17422 0.16716 0.15562 D17 R5 D45 D13 D61 1 -0.14987 -0.12195 0.11789 -0.11638 -0.11438 RFO step: Lambda0=1.049844087D-09 Lambda=-6.70756443D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226589 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06657 0.00000 0.00000 0.00000 0.00000 2.06657 R2 2.08722 0.00001 0.00000 0.00003 0.00003 2.08725 R3 2.68500 -0.00014 0.00000 -0.00096 -0.00096 2.68404 R4 2.68387 0.00013 0.00000 0.00093 0.00093 2.68479 R5 2.61428 -0.00003 0.00000 -0.00012 -0.00012 2.61416 R6 2.04357 0.00000 0.00000 -0.00002 -0.00002 2.04355 R7 2.63222 -0.00005 0.00000 -0.00012 -0.00012 2.63210 R8 4.34705 0.00000 0.00000 0.00059 0.00059 4.34764 R9 2.04351 0.00000 0.00000 0.00003 0.00003 2.04354 R10 2.63212 -0.00004 0.00000 0.00000 0.00000 2.63213 R11 4.35019 -0.00001 0.00000 -0.00090 -0.00090 4.34929 R12 2.05776 0.00000 0.00000 0.00002 0.00002 2.05778 R13 2.61303 -0.00002 0.00000 -0.00002 -0.00002 2.61301 R14 2.86222 -0.00001 0.00000 0.00003 0.00003 2.86225 R15 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R16 2.66724 0.00000 0.00000 0.00001 0.00001 2.66724 R17 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R18 2.61314 -0.00002 0.00000 -0.00010 -0.00010 2.61305 R19 2.05778 0.00000 0.00000 -0.00002 -0.00002 2.05776 R20 2.86229 -0.00001 0.00000 -0.00007 -0.00007 2.86223 R21 2.94350 0.00002 0.00000 0.00003 0.00003 2.94353 R22 2.07631 0.00000 0.00000 -0.00003 -0.00003 2.07627 R23 2.07551 0.00000 0.00000 0.00006 0.00006 2.07557 R24 2.07555 0.00000 0.00000 -0.00006 -0.00006 2.07549 R25 2.07628 0.00000 0.00000 0.00002 0.00002 2.07630 A1 1.93006 -0.00001 0.00000 -0.00013 -0.00013 1.92993 A2 1.91207 0.00000 0.00000 0.00030 0.00029 1.91236 A3 1.91260 -0.00003 0.00000 -0.00063 -0.00063 1.91197 A4 1.91791 -0.00002 0.00000 -0.00001 -0.00001 1.91790 A5 1.91767 0.00005 0.00000 0.00046 0.00046 1.91813 A6 1.87264 0.00001 0.00000 0.00002 0.00002 1.87266 A7 2.22065 0.00000 0.00000 0.00021 0.00021 2.22086 A8 1.90157 0.00000 0.00000 0.00001 0.00001 1.90158 A9 1.86866 0.00000 0.00000 -0.00007 -0.00007 1.86859 A10 2.03239 0.00000 0.00000 0.00015 0.00015 2.03254 A11 1.54594 0.00000 0.00000 0.00038 0.00038 1.54633 A12 1.78558 -0.00002 0.00000 -0.00112 -0.00112 1.78446 A13 2.22127 -0.00001 0.00000 -0.00026 -0.00026 2.22101 A14 1.90156 0.00002 0.00000 0.00006 0.00006 1.90162 A15 1.86808 0.00000 0.00000 0.00010 0.00010 1.86817 A16 2.03259 -0.00001 0.00000 -0.00003 -0.00003 2.03256 A17 1.54563 0.00001 0.00000 -0.00017 -0.00016 1.54546 A18 1.78498 -0.00003 0.00000 0.00056 0.00056 1.78554 A19 1.84726 0.00002 0.00000 0.00023 0.00023 1.84749 A20 1.84762 -0.00007 0.00000 -0.00043 -0.00043 1.84720 A21 1.73612 0.00000 0.00000 0.00055 0.00055 1.73667 A22 1.69849 -0.00001 0.00000 -0.00024 -0.00024 1.69825 A23 1.64365 0.00001 0.00000 -0.00037 -0.00037 1.64328 A24 2.07709 0.00000 0.00000 -0.00016 -0.00016 2.07693 A25 2.02385 -0.00001 0.00000 -0.00030 -0.00030 2.02355 A26 2.10594 0.00001 0.00000 0.00050 0.00050 2.10643 A27 2.09669 0.00000 0.00000 -0.00009 -0.00009 2.09660 A28 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A29 2.09022 0.00000 0.00000 0.00003 0.00004 2.09026 A30 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A31 2.06889 0.00000 0.00000 -0.00003 -0.00003 2.06886 A32 2.09665 0.00000 0.00000 0.00014 0.00014 2.09679 A33 1.69888 -0.00001 0.00000 -0.00003 -0.00003 1.69886 A34 1.73627 0.00000 0.00000 -0.00049 -0.00049 1.73578 A35 1.64384 0.00001 0.00000 0.00074 0.00074 1.64458 A36 2.07693 0.00000 0.00000 0.00004 0.00004 2.07697 A37 2.10610 0.00001 0.00000 -0.00046 -0.00046 2.10563 A38 2.02355 0.00000 0.00000 0.00033 0.00033 2.02388 A39 1.96921 0.00000 0.00000 -0.00004 -0.00005 1.96917 A40 1.88590 0.00000 0.00000 0.00030 0.00030 1.88619 A41 1.92285 0.00000 0.00000 -0.00027 -0.00027 1.92257 A42 1.90553 0.00001 0.00000 0.00012 0.00012 1.90564 A43 1.93664 0.00000 0.00000 0.00005 0.00005 1.93669 A44 1.83829 0.00000 0.00000 -0.00014 -0.00014 1.83815 A45 1.96919 -0.00001 0.00000 -0.00001 -0.00001 1.96918 A46 1.92269 0.00000 0.00000 0.00027 0.00027 1.92295 A47 1.88604 0.00000 0.00000 -0.00032 -0.00032 1.88572 A48 1.93663 0.00000 0.00000 0.00003 0.00003 1.93666 A49 1.90560 0.00001 0.00000 -0.00006 -0.00006 1.90553 A50 1.83827 0.00000 0.00000 0.00008 0.00008 1.83836 D1 -2.37504 0.00001 0.00000 0.00048 0.00048 -2.37456 D2 1.78433 0.00003 0.00000 0.00045 0.00045 1.78479 D3 -0.30002 -0.00002 0.00000 -0.00010 -0.00010 -0.30012 D4 2.37466 0.00000 0.00000 0.00051 0.00051 2.37518 D5 -1.78453 0.00000 0.00000 0.00024 0.00024 -1.78428 D6 0.29998 0.00001 0.00000 0.00050 0.00050 0.30048 D7 -0.00172 0.00001 0.00000 0.00199 0.00199 0.00027 D8 2.59129 0.00002 0.00000 0.00154 0.00154 2.59283 D9 -1.77393 0.00000 0.00000 0.00225 0.00225 -1.77168 D10 -2.59314 -0.00001 0.00000 0.00123 0.00123 -2.59191 D11 -0.00013 0.00000 0.00000 0.00078 0.00078 0.00065 D12 1.91784 -0.00002 0.00000 0.00149 0.00149 1.91933 D13 1.77110 0.00002 0.00000 0.00254 0.00254 1.77365 D14 -1.91907 0.00003 0.00000 0.00209 0.00209 -1.91698 D15 -0.00110 0.00000 0.00000 0.00280 0.00280 0.00170 D16 0.18634 0.00002 0.00000 -0.00035 -0.00035 0.18599 D17 -2.47170 0.00000 0.00000 -0.00105 -0.00105 -2.47274 D18 2.16050 0.00001 0.00000 -0.00095 -0.00095 2.15955 D19 0.99741 0.00000 0.00000 -0.00240 -0.00240 0.99502 D20 3.11165 -0.00001 0.00000 -0.00249 -0.00249 3.10916 D21 -1.12623 -0.00001 0.00000 -0.00207 -0.00207 -1.12829 D22 -3.03920 0.00000 0.00000 -0.00204 -0.00204 -3.04124 D23 -0.92496 0.00000 0.00000 -0.00213 -0.00213 -0.92710 D24 1.12034 0.00000 0.00000 -0.00171 -0.00171 1.11863 D25 -1.00100 0.00000 0.00000 -0.00189 -0.00189 -1.00289 D26 1.11324 0.00000 0.00000 -0.00198 -0.00198 1.11126 D27 -3.12464 0.00000 0.00000 -0.00156 -0.00156 -3.12620 D28 -0.18624 0.00000 0.00000 -0.00071 -0.00071 -0.18695 D29 2.47336 0.00000 0.00000 -0.00120 -0.00120 2.47217 D30 -2.15945 0.00000 0.00000 -0.00110 -0.00110 -2.16056 D31 -3.10966 -0.00001 0.00000 -0.00245 -0.00245 -3.11211 D32 -0.99540 -0.00001 0.00000 -0.00254 -0.00254 -0.99795 D33 1.12797 0.00000 0.00000 -0.00215 -0.00215 1.12582 D34 0.92654 0.00000 0.00000 -0.00213 -0.00213 0.92441 D35 3.04079 0.00000 0.00000 -0.00222 -0.00222 3.03857 D36 -1.11902 0.00000 0.00000 -0.00183 -0.00183 -1.12085 D37 -1.11174 0.00001 0.00000 -0.00211 -0.00211 -1.11385 D38 1.00251 0.00000 0.00000 -0.00220 -0.00220 1.00031 D39 3.12589 0.00001 0.00000 -0.00181 -0.00181 3.12408 D40 -1.74007 0.00001 0.00000 -0.00017 -0.00017 -1.74024 D41 1.15227 0.00001 0.00000 -0.00041 -0.00041 1.15186 D42 0.09470 0.00000 0.00000 0.00028 0.00028 0.09498 D43 2.98704 0.00000 0.00000 0.00004 0.00004 2.98708 D44 2.81018 0.00000 0.00000 0.00031 0.00031 2.81049 D45 -0.58067 0.00000 0.00000 0.00007 0.00007 -0.58060 D46 -1.21234 0.00001 0.00000 -0.00328 -0.00328 -1.21563 D47 2.96242 0.00000 0.00000 -0.00360 -0.00360 2.95882 D48 0.96269 0.00001 0.00000 -0.00346 -0.00346 0.95922 D49 -3.00399 0.00000 0.00000 -0.00365 -0.00365 -3.00764 D50 1.17078 -0.00001 0.00000 -0.00397 -0.00397 1.16680 D51 -0.82896 0.00000 0.00000 -0.00383 -0.00383 -0.83279 D52 0.55135 0.00000 0.00000 -0.00370 -0.00370 0.54765 D53 -1.55707 0.00000 0.00000 -0.00402 -0.00402 -1.56109 D54 2.72638 0.00000 0.00000 -0.00388 -0.00388 2.72250 D55 -2.89348 0.00000 0.00000 0.00107 0.00107 -2.89241 D56 -0.00087 0.00000 0.00000 0.00165 0.00165 0.00078 D57 -0.00020 0.00000 0.00000 0.00082 0.00082 0.00062 D58 2.89241 0.00000 0.00000 0.00140 0.00140 2.89381 D59 -1.15218 -0.00001 0.00000 -0.00057 -0.00057 -1.15275 D60 -2.98732 0.00000 0.00000 0.00001 0.00001 -2.98731 D61 0.58126 0.00000 0.00000 0.00018 0.00018 0.58144 D62 1.73949 0.00000 0.00000 -0.00001 -0.00001 1.73948 D63 -0.09564 0.00001 0.00000 0.00057 0.00057 -0.09508 D64 -2.81025 0.00000 0.00000 0.00074 0.00074 -2.80951 D65 1.21469 -0.00001 0.00000 -0.00347 -0.00347 1.21122 D66 -0.96019 -0.00001 0.00000 -0.00370 -0.00370 -0.96389 D67 -2.95990 0.00000 0.00000 -0.00377 -0.00377 -2.96367 D68 -0.54962 0.00000 0.00000 -0.00380 -0.00380 -0.55342 D69 -2.72450 0.00000 0.00000 -0.00404 -0.00404 -2.72854 D70 1.55898 0.00001 0.00000 -0.00410 -0.00410 1.55487 D71 3.00654 0.00000 0.00000 -0.00357 -0.00358 3.00296 D72 0.83166 0.00000 0.00000 -0.00381 -0.00381 0.82785 D73 -1.16806 0.00000 0.00000 -0.00387 -0.00387 -1.17193 D74 -0.00133 0.00000 0.00000 0.00514 0.00514 0.00381 D75 2.16590 0.00000 0.00000 0.00551 0.00551 2.17142 D76 -2.09873 0.00000 0.00000 0.00559 0.00559 -2.09314 D77 2.09585 0.00000 0.00000 0.00557 0.00557 2.10142 D78 -2.02010 0.00000 0.00000 0.00594 0.00594 -2.01416 D79 -0.00155 0.00000 0.00000 0.00602 0.00602 0.00447 D80 -2.16880 0.00000 0.00000 0.00550 0.00550 -2.16330 D81 -0.00157 0.00000 0.00000 0.00587 0.00587 0.00430 D82 2.01698 0.00000 0.00000 0.00595 0.00595 2.02293 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.010506 0.001800 NO RMS Displacement 0.002266 0.001200 NO Predicted change in Energy=-3.348634D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578754 -0.001690 0.173118 2 6 0 -0.715932 -0.691383 -0.872091 3 6 0 -0.716873 0.691969 -0.871310 4 1 0 -2.876356 -0.002551 1.225428 5 1 0 -0.386996 -1.345212 -1.668164 6 1 0 -0.389077 1.347266 -1.666639 7 1 0 -3.468138 -0.001745 -0.481838 8 8 0 -1.780176 -1.144924 -0.096392 9 8 0 -1.781224 1.143235 -0.094408 10 6 0 1.108231 1.366900 0.357743 11 1 0 0.971478 2.445920 0.304972 12 6 0 0.785250 0.706737 1.529005 13 1 0 0.319006 1.246977 2.349067 14 6 0 0.784163 -0.704707 1.529417 15 1 0 0.316576 -1.243734 2.349510 16 6 0 1.107072 -1.365881 0.358684 17 1 0 0.968958 -2.444737 0.306313 18 6 0 2.115043 0.778572 -0.608863 19 6 0 2.116471 -0.779074 -0.606129 20 1 0 3.112520 1.141052 -0.324567 21 1 0 1.941658 1.169609 -1.620488 22 1 0 1.948163 -1.173930 -1.617084 23 1 0 3.113377 -1.138609 -0.316093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244603 0.000000 3 C 2.244680 1.383352 0.000000 4 H 1.093583 3.088932 3.089018 0.000000 5 H 3.162147 1.081399 2.212216 4.046298 0.000000 6 H 3.162131 2.212291 1.081394 4.046308 2.692479 7 H 1.104524 2.864007 2.863981 1.806921 3.564508 8 O 1.420334 1.392847 2.259488 2.062483 2.109866 9 O 1.420731 2.259527 1.392861 2.062548 3.257752 10 C 3.937128 3.012738 2.301544 4.301767 3.700750 11 H 4.314201 3.751733 2.703797 4.652749 4.484574 12 C 3.695514 3.158092 2.831626 3.742006 3.975745 13 H 3.832875 3.899255 3.428105 3.610294 4.832807 14 C 3.693642 2.831554 3.157103 3.739629 3.465023 15 H 3.829137 3.427809 3.897261 3.605401 4.080075 16 C 3.934560 2.300673 3.012375 4.298559 2.518089 17 H 4.309580 2.702173 3.750699 4.647095 2.635550 18 C 4.822035 3.200699 2.845369 5.374833 3.448590 19 C 4.822519 2.846214 3.203455 5.374561 2.777728 20 H 5.826160 4.279561 3.894208 6.291021 4.498152 21 H 5.002308 3.329590 2.803069 5.717206 3.427714 22 H 5.007189 2.808072 3.337690 5.720837 2.341989 23 H 5.825140 3.895222 4.281366 6.288387 3.758110 6 7 8 9 10 6 H 0.000000 7 H 3.564296 0.000000 8 O 3.257583 2.074764 0.000000 9 O 2.109884 2.075274 2.288161 0.000000 10 C 2.518022 4.849870 3.854659 2.933158 0.000000 11 H 2.635413 5.130334 4.541681 3.071459 1.088931 12 C 3.464313 4.757810 3.556962 3.068027 1.382746 13 H 4.078888 4.890377 4.013481 3.223709 2.145373 14 C 3.975155 4.756193 3.068042 3.554280 2.401956 15 H 4.831219 4.887037 3.223131 4.008881 3.377760 16 C 3.701561 4.847669 2.931231 3.852689 2.732781 17 H 4.485096 5.126131 3.067479 4.538461 3.814527 18 C 2.777214 5.638878 4.374380 3.946966 1.514638 19 C 3.453081 5.639818 3.946839 4.375975 2.559454 20 H 3.755644 6.681002 5.405204 4.899154 2.129256 21 H 2.337951 5.651061 4.640257 4.023614 2.155672 22 H 3.438251 5.656776 4.026643 4.647163 3.325845 23 H 4.502302 6.681038 4.898487 5.404912 3.279061 11 12 13 14 15 11 H 0.000000 12 C 2.134877 0.000000 13 H 2.457948 1.087080 0.000000 14 C 3.385381 1.411444 2.167317 0.000000 15 H 4.268792 2.167307 2.490712 1.087079 0.000000 16 C 3.814590 2.401867 3.377824 1.382765 2.145505 17 H 4.890658 3.385338 4.268962 2.134910 2.458183 18 C 2.218757 2.518728 3.492062 2.922943 4.009510 19 C 3.541427 2.922085 4.008609 2.518161 3.491609 20 H 2.585162 3.006750 3.868237 3.502189 4.544798 21 H 2.505517 3.386862 4.289096 3.843794 4.921991 22 H 4.213256 3.845406 4.923950 3.387556 4.289617 23 H 4.221647 3.497122 4.539009 3.003234 3.865046 16 17 18 19 20 16 C 0.000000 17 H 1.088921 0.000000 18 C 2.559459 3.541296 0.000000 19 C 1.514626 2.218957 1.557649 0.000000 20 H 3.282281 4.225014 1.098716 2.181347 0.000000 21 H 3.323005 4.209774 1.098343 2.203825 1.746753 22 H 2.155907 2.504645 2.203774 1.098302 2.895767 23 H 2.128905 2.586869 2.181276 1.098730 2.279676 21 22 23 21 H 0.000000 22 H 2.343550 0.000000 23 H 2.898661 1.746868 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587354 0.000317 0.207979 2 6 0 0.755693 0.691423 -0.890033 3 6 0 0.755963 -0.691929 -0.889924 4 1 0 2.854563 0.000517 1.268415 5 1 0 0.450099 1.345803 -1.694908 6 1 0 0.450874 -1.346676 -1.694685 7 1 0 3.495211 0.000265 -0.421122 8 8 0 1.797396 1.144070 -0.083813 9 8 0 1.797314 -1.144091 -0.082956 10 6 0 -1.104056 -1.366583 0.285778 11 1 0 -0.966348 -2.445643 0.236418 12 6 0 -0.814592 -0.707152 1.466180 13 1 0 -0.372384 -1.248020 2.299041 14 6 0 -0.812856 0.704291 1.467336 15 1 0 -0.368801 1.242689 2.300812 16 6 0 -1.101644 1.366196 0.288133 17 1 0 -0.961577 2.445011 0.240302 18 6 0 -2.082370 -0.777294 -0.709092 19 6 0 -2.083147 0.780351 -0.705613 20 1 0 -3.087783 -1.139432 -0.453789 21 1 0 -1.880141 -1.167917 -1.715508 22 1 0 -1.885643 1.175623 -1.711108 23 1 0 -3.087815 1.140224 -0.444191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533599 0.9990134 0.9274056 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1388531822 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000498 -0.000053 0.000070 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586375 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001460 0.000115627 0.000021441 2 6 0.000015367 0.000003832 -0.000004948 3 6 -0.000042586 0.000051895 -0.000004525 4 1 -0.000002117 -0.000007944 0.000001298 5 1 -0.000008541 0.000001433 -0.000005386 6 1 0.000006038 -0.000002158 0.000000109 7 1 0.000009210 0.000032927 -0.000007270 8 8 0.000034925 -0.000094296 0.000016864 9 8 -0.000012231 -0.000098866 -0.000020236 10 6 0.000018092 0.000006170 -0.000001611 11 1 -0.000007577 -0.000000497 -0.000003221 12 6 0.000005787 -0.000004186 0.000009650 13 1 -0.000005991 -0.000001935 -0.000003442 14 6 -0.000003221 0.000002705 0.000011707 15 1 -0.000001492 0.000000110 -0.000001448 16 6 -0.000004285 -0.000006652 0.000004195 17 1 0.000013285 -0.000002158 0.000000674 18 6 -0.000013317 0.000008746 -0.000011624 19 6 0.000005561 -0.000002619 0.000003974 20 1 -0.000000361 -0.000000524 0.000004423 21 1 0.000006697 0.000002633 -0.000000300 22 1 -0.000009944 0.000002765 -0.000000662 23 1 -0.000001839 -0.000007008 -0.000009663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115627 RMS 0.000024853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082421 RMS 0.000012085 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 5 6 7 8 12 13 14 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 --- -0.03756 0.00055 0.00181 0.00392 0.00566 Eigenvalues --- 0.01343 0.01477 0.01498 0.01629 0.02342 Eigenvalues --- 0.02418 0.02544 0.02822 0.03164 0.03544 Eigenvalues --- 0.03645 0.04084 0.04359 0.04697 0.05110 Eigenvalues --- 0.05204 0.05468 0.06425 0.07231 0.07458 Eigenvalues --- 0.07512 0.07966 0.08546 0.09063 0.09601 Eigenvalues --- 0.10254 0.10459 0.10674 0.11284 0.11815 Eigenvalues --- 0.11870 0.12674 0.14571 0.18655 0.18955 Eigenvalues --- 0.24184 0.25472 0.25816 0.25894 0.28663 Eigenvalues --- 0.29453 0.29893 0.30416 0.31517 0.31894 Eigenvalues --- 0.31921 0.32789 0.34005 0.35270 0.35272 Eigenvalues --- 0.35966 0.36059 0.37796 0.38794 0.39223 Eigenvalues --- 0.41542 0.41581 0.43859 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.57349 0.55437 0.17790 -0.17170 -0.15493 D29 R5 D9 D61 D45 1 0.14805 -0.12150 0.12140 -0.11633 0.11192 RFO step: Lambda0=6.513003852D-10 Lambda=-3.50331136D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143737 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06657 0.00000 0.00000 -0.00003 -0.00003 2.06655 R2 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R3 2.68404 0.00008 0.00000 0.00040 0.00040 2.68444 R4 2.68479 -0.00008 0.00000 -0.00044 -0.00044 2.68435 R5 2.61416 0.00001 0.00000 0.00010 0.00009 2.61425 R6 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R7 2.63210 0.00002 0.00000 0.00006 0.00006 2.63216 R8 4.34764 0.00000 0.00000 0.00048 0.00048 4.34812 R9 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R10 2.63213 -0.00004 0.00000 0.00001 0.00001 2.63213 R11 4.34929 0.00000 0.00000 -0.00083 -0.00083 4.34846 R12 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R13 2.61301 0.00001 0.00000 0.00005 0.00005 2.61306 R14 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86223 R15 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R16 2.66724 0.00000 0.00000 -0.00002 -0.00002 2.66722 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.61305 0.00001 0.00000 0.00001 0.00001 2.61306 R19 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R20 2.86223 0.00000 0.00000 0.00002 0.00002 2.86224 R21 2.94353 0.00001 0.00000 0.00001 0.00001 2.94354 R22 2.07627 0.00000 0.00000 0.00001 0.00001 2.07629 R23 2.07557 0.00000 0.00000 -0.00004 -0.00004 2.07553 R24 2.07549 0.00000 0.00000 0.00003 0.00003 2.07552 R25 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 A1 1.92993 0.00001 0.00000 0.00013 0.00013 1.93006 A2 1.91236 -0.00001 0.00000 -0.00017 -0.00017 1.91219 A3 1.91197 0.00001 0.00000 0.00025 0.00025 1.91222 A4 1.91790 0.00002 0.00000 0.00007 0.00007 1.91797 A5 1.91813 -0.00004 0.00000 -0.00019 -0.00019 1.91794 A6 1.87266 0.00000 0.00000 -0.00009 -0.00009 1.87257 A7 2.22086 -0.00001 0.00000 0.00003 0.00003 2.22089 A8 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A9 1.86859 0.00000 0.00000 -0.00018 -0.00018 1.86841 A10 2.03254 0.00000 0.00000 0.00010 0.00010 2.03265 A11 1.54633 0.00001 0.00000 -0.00029 -0.00029 1.54604 A12 1.78446 -0.00001 0.00000 0.00031 0.00031 1.78477 A13 2.22101 0.00000 0.00000 -0.00011 -0.00011 2.22090 A14 1.90162 0.00000 0.00000 -0.00010 -0.00010 1.90152 A15 1.86817 0.00000 0.00000 0.00019 0.00019 1.86836 A16 2.03256 0.00000 0.00000 0.00012 0.00012 2.03268 A17 1.54546 0.00000 0.00000 0.00057 0.00057 1.54604 A18 1.78554 0.00000 0.00000 -0.00068 -0.00068 1.78486 A19 1.84749 -0.00004 0.00000 -0.00032 -0.00032 1.84717 A20 1.84720 0.00004 0.00000 0.00002 0.00002 1.84722 A21 1.73667 0.00000 0.00000 -0.00033 -0.00033 1.73634 A22 1.69825 0.00000 0.00000 0.00017 0.00017 1.69842 A23 1.64328 0.00000 0.00000 0.00063 0.00063 1.64391 A24 2.07693 0.00000 0.00000 0.00001 0.00001 2.07694 A25 2.02355 0.00000 0.00000 0.00013 0.00013 2.02368 A26 2.10643 0.00000 0.00000 -0.00034 -0.00034 2.10610 A27 2.09660 0.00000 0.00000 0.00007 0.00007 2.09667 A28 2.06901 0.00000 0.00000 -0.00007 -0.00007 2.06894 A29 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A30 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A31 2.06886 0.00000 0.00000 0.00007 0.00007 2.06893 A32 2.09679 0.00000 0.00000 -0.00010 -0.00010 2.09669 A33 1.69886 0.00000 0.00000 -0.00034 -0.00034 1.69852 A34 1.73578 0.00000 0.00000 0.00041 0.00041 1.73619 A35 1.64458 0.00000 0.00000 -0.00058 -0.00058 1.64400 A36 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07696 A37 2.10563 0.00000 0.00000 0.00041 0.00041 2.10604 A38 2.02388 0.00000 0.00000 -0.00018 -0.00018 2.02370 A39 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A40 1.88619 0.00000 0.00000 -0.00022 -0.00022 1.88597 A41 1.92257 0.00000 0.00000 0.00016 0.00016 1.92274 A42 1.90564 0.00000 0.00000 -0.00003 -0.00003 1.90561 A43 1.93669 0.00000 0.00000 -0.00001 -0.00001 1.93668 A44 1.83815 0.00000 0.00000 0.00009 0.00009 1.83824 A45 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A46 1.92295 0.00000 0.00000 -0.00021 -0.00021 1.92274 A47 1.88572 0.00000 0.00000 0.00024 0.00024 1.88596 A48 1.93666 0.00000 0.00000 -0.00001 -0.00001 1.93665 A49 1.90553 0.00000 0.00000 0.00009 0.00009 1.90563 A50 1.83836 0.00000 0.00000 -0.00010 -0.00010 1.83825 D1 -2.37456 -0.00001 0.00000 -0.00168 -0.00168 -2.37624 D2 1.78479 -0.00002 0.00000 -0.00177 -0.00177 1.78302 D3 -0.30012 0.00001 0.00000 -0.00153 -0.00153 -0.30165 D4 2.37518 0.00000 0.00000 0.00114 0.00114 2.37632 D5 -1.78428 -0.00001 0.00000 0.00134 0.00134 -1.78294 D6 0.30048 0.00000 0.00000 0.00127 0.00127 0.30175 D7 0.00027 -0.00001 0.00000 -0.00011 -0.00011 0.00016 D8 2.59283 0.00000 0.00000 -0.00024 -0.00024 2.59258 D9 -1.77168 -0.00001 0.00000 -0.00098 -0.00098 -1.77266 D10 -2.59191 0.00000 0.00000 -0.00037 -0.00037 -2.59228 D11 0.00065 0.00000 0.00000 -0.00051 -0.00051 0.00015 D12 1.91933 -0.00001 0.00000 -0.00124 -0.00124 1.91809 D13 1.77365 0.00000 0.00000 -0.00063 -0.00063 1.77302 D14 -1.91698 0.00001 0.00000 -0.00077 -0.00077 -1.91774 D15 0.00170 0.00000 0.00000 -0.00150 -0.00150 0.00020 D16 0.18599 -0.00001 0.00000 0.00122 0.00122 0.18721 D17 -2.47274 -0.00001 0.00000 0.00101 0.00101 -2.47174 D18 2.15955 -0.00001 0.00000 0.00115 0.00115 2.16070 D19 0.99502 0.00000 0.00000 0.00133 0.00133 0.99635 D20 3.10916 0.00000 0.00000 0.00133 0.00133 3.11050 D21 -1.12829 0.00000 0.00000 0.00109 0.00109 -1.12721 D22 -3.04124 0.00000 0.00000 0.00123 0.00123 -3.04002 D23 -0.92710 0.00000 0.00000 0.00123 0.00123 -0.92587 D24 1.11863 0.00000 0.00000 0.00098 0.00098 1.11961 D25 -1.00289 0.00000 0.00000 0.00129 0.00129 -1.00160 D26 1.11126 0.00000 0.00000 0.00129 0.00129 1.11255 D27 -3.12620 0.00000 0.00000 0.00104 0.00104 -3.12515 D28 -0.18695 -0.00001 0.00000 -0.00050 -0.00050 -0.18745 D29 2.47217 0.00000 0.00000 -0.00069 -0.00069 2.47148 D30 -2.16056 0.00000 0.00000 -0.00035 -0.00035 -2.16091 D31 -3.11211 0.00000 0.00000 0.00129 0.00129 -3.11082 D32 -0.99795 0.00000 0.00000 0.00126 0.00126 -0.99669 D33 1.12582 0.00000 0.00000 0.00107 0.00107 1.12689 D34 0.92441 0.00000 0.00000 0.00115 0.00115 0.92556 D35 3.03857 0.00000 0.00000 0.00112 0.00112 3.03969 D36 -1.12085 0.00000 0.00000 0.00093 0.00093 -1.11992 D37 -1.11385 0.00000 0.00000 0.00096 0.00096 -1.11290 D38 1.00031 0.00000 0.00000 0.00093 0.00093 1.00123 D39 3.12408 0.00000 0.00000 0.00073 0.00073 3.12481 D40 -1.74024 0.00000 0.00000 0.00051 0.00051 -1.73973 D41 1.15186 0.00000 0.00000 0.00043 0.00043 1.15228 D42 0.09498 0.00000 0.00000 0.00022 0.00022 0.09521 D43 2.98708 0.00000 0.00000 0.00014 0.00014 2.98722 D44 2.81049 0.00001 0.00000 -0.00027 -0.00027 2.81022 D45 -0.58060 0.00000 0.00000 -0.00035 -0.00035 -0.58095 D46 -1.21563 0.00000 0.00000 0.00209 0.00209 -1.21353 D47 2.95882 0.00000 0.00000 0.00228 0.00228 2.96110 D48 0.95922 0.00000 0.00000 0.00221 0.00221 0.96143 D49 -3.00764 0.00000 0.00000 0.00212 0.00212 -3.00552 D50 1.16680 0.00000 0.00000 0.00231 0.00231 1.16911 D51 -0.83279 0.00000 0.00000 0.00223 0.00223 -0.83056 D52 0.54765 0.00000 0.00000 0.00262 0.00262 0.55027 D53 -1.56109 0.00000 0.00000 0.00281 0.00281 -1.55828 D54 2.72250 0.00000 0.00000 0.00274 0.00274 2.72523 D55 -2.89241 0.00000 0.00000 -0.00054 -0.00054 -2.89294 D56 0.00078 0.00000 0.00000 -0.00069 -0.00069 0.00009 D57 0.00062 0.00000 0.00000 -0.00061 -0.00061 0.00001 D58 2.89381 0.00000 0.00000 -0.00076 -0.00076 2.89305 D59 -1.15275 0.00000 0.00000 0.00032 0.00032 -1.15243 D60 -2.98731 0.00000 0.00000 0.00004 0.00004 -2.98726 D61 0.58144 0.00000 0.00000 -0.00048 -0.00048 0.58096 D62 1.73948 0.00000 0.00000 0.00018 0.00018 1.73966 D63 -0.09508 0.00000 0.00000 -0.00009 -0.00009 -0.09517 D64 -2.80951 0.00000 0.00000 -0.00062 -0.00062 -2.81013 D65 1.21122 0.00000 0.00000 0.00206 0.00206 1.21329 D66 -0.96389 0.00000 0.00000 0.00224 0.00224 -0.96165 D67 -2.96367 0.00000 0.00000 0.00234 0.00234 -2.96133 D68 -0.55342 0.00000 0.00000 0.00274 0.00274 -0.55068 D69 -2.72854 0.00000 0.00000 0.00292 0.00292 -2.72562 D70 1.55487 0.00001 0.00000 0.00302 0.00302 1.55789 D71 3.00296 0.00000 0.00000 0.00220 0.00220 3.00516 D72 0.82785 0.00000 0.00000 0.00237 0.00237 0.83022 D73 -1.17193 0.00001 0.00000 0.00248 0.00248 -1.16946 D74 0.00381 0.00000 0.00000 -0.00353 -0.00353 0.00028 D75 2.17142 0.00000 0.00000 -0.00382 -0.00382 2.16760 D76 -2.09314 0.00000 0.00000 -0.00389 -0.00389 -2.09703 D77 2.10142 0.00000 0.00000 -0.00383 -0.00383 2.09760 D78 -2.01416 0.00000 0.00000 -0.00411 -0.00412 -2.01827 D79 0.00447 0.00000 0.00000 -0.00419 -0.00419 0.00028 D80 -2.16330 0.00000 0.00000 -0.00374 -0.00374 -2.16704 D81 0.00430 0.00000 0.00000 -0.00403 -0.00403 0.00027 D82 2.02293 0.00000 0.00000 -0.00410 -0.00410 2.01883 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007010 0.001800 NO RMS Displacement 0.001437 0.001200 NO Predicted change in Energy=-1.748419D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578824 -0.000767 0.173023 2 6 0 -0.716185 -0.692266 -0.871147 3 6 0 -0.716626 0.691136 -0.871640 4 1 0 -2.877562 -0.000556 1.224997 5 1 0 -0.387785 -1.346978 -1.666721 6 1 0 -0.388770 1.345494 -1.667731 7 1 0 -3.467419 -0.001174 -0.483014 8 8 0 -1.780137 -1.144692 -0.094339 9 8 0 -1.780756 1.143377 -0.094996 10 6 0 1.107513 1.366821 0.357608 11 1 0 0.969955 2.445724 0.304603 12 6 0 0.784743 0.706610 1.528932 13 1 0 0.317698 1.246532 2.348743 14 6 0 0.784923 -0.704823 1.529551 15 1 0 0.318007 -1.244155 2.349824 16 6 0 1.107971 -1.365964 0.358829 17 1 0 0.970744 -2.444952 0.306735 18 6 0 2.115540 0.779000 -0.608026 19 6 0 2.115956 -0.778653 -0.607168 20 1 0 3.112711 1.140458 -0.321336 21 1 0 1.944304 1.171348 -1.619486 22 1 0 1.945206 -1.172179 -1.618250 23 1 0 3.113233 -1.139280 -0.319802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244524 0.000000 3 C 2.244512 1.383402 0.000000 4 H 1.093569 3.089309 3.089331 0.000000 5 H 3.161897 1.081403 2.212284 4.046464 0.000000 6 H 3.161824 2.212286 1.081404 4.046456 2.692473 7 H 1.104529 2.863135 2.863073 1.806995 3.563214 8 O 1.420544 1.392880 2.259539 2.062531 2.109964 9 O 1.420498 2.259493 1.392864 2.062510 3.257692 10 C 3.936172 3.012566 2.301105 4.301500 3.701153 11 H 4.312362 3.751324 2.703087 4.651322 4.484881 12 C 3.694923 3.157534 2.831448 3.742317 3.975456 13 H 3.831364 3.898146 3.427704 3.609393 4.831972 14 C 3.694680 2.831402 3.157384 3.741997 3.464645 15 H 3.830941 3.427651 3.897904 3.608800 4.079381 16 C 3.935828 2.300925 3.012453 4.301053 2.518035 17 H 4.311769 2.702785 3.751111 4.650562 2.635465 18 C 4.822357 3.201956 2.845765 5.375755 3.450689 19 C 4.822319 2.845728 3.202147 5.375637 2.777474 20 H 5.825836 4.280376 3.894682 6.290980 4.500097 21 H 5.004561 3.333357 2.805428 5.719688 3.432614 22 H 5.004769 2.805616 3.333875 5.719776 2.340032 23 H 5.825685 3.894643 4.280511 6.290685 3.756921 6 7 8 9 10 6 H 0.000000 7 H 3.563025 0.000000 8 O 3.257682 2.074999 0.000000 9 O 2.109969 2.074943 2.288069 0.000000 10 C 2.518197 4.848511 3.853632 2.932043 0.000000 11 H 2.635666 5.128151 4.540181 3.069559 1.088927 12 C 3.464673 4.757076 3.555410 3.067522 1.382772 13 H 4.079332 4.889041 4.010924 3.222733 2.145436 14 C 3.975421 4.756885 3.067579 3.554955 2.401921 15 H 4.831828 4.888704 3.222738 4.010270 3.377786 16 C 3.701241 4.848252 2.931807 3.853245 2.732785 17 H 4.484894 5.127674 3.069020 4.539630 3.814565 18 C 2.777671 5.638593 4.375016 3.946782 1.514629 19 C 3.451151 5.638613 3.946710 4.375029 2.559455 20 H 3.757019 6.680388 5.404942 4.898700 2.129091 21 H 2.340062 5.652709 4.643444 4.025037 2.155767 22 H 3.433449 5.653010 4.025076 4.643802 3.324495 23 H 4.500560 6.680337 4.898565 5.404830 3.280601 11 12 13 14 15 11 H 0.000000 12 C 2.134901 0.000000 13 H 2.458050 1.087077 0.000000 14 C 3.385363 1.411434 2.167294 0.000000 15 H 4.268861 2.167301 2.490687 1.087077 0.000000 16 C 3.814571 2.401912 3.377784 1.382771 2.145447 17 H 4.890676 3.385367 4.268878 2.134914 2.458087 18 C 2.218834 2.518502 3.491892 2.922586 4.009134 19 C 3.541362 2.922509 4.009054 2.518465 3.491864 20 H 2.585909 3.005188 3.866869 3.499921 4.542229 21 H 2.505097 3.387197 4.289330 3.844558 4.922898 22 H 4.211614 3.844643 4.923005 3.387230 4.289355 23 H 4.223242 3.499571 4.541833 3.004977 3.866677 16 17 18 19 20 16 C 0.000000 17 H 1.088926 0.000000 18 C 2.559467 3.541357 0.000000 19 C 1.514634 2.218847 1.557653 0.000000 20 H 3.280817 4.223465 1.098724 2.181332 0.000000 21 H 3.324325 4.211386 1.098322 2.203805 1.746804 22 H 2.155773 2.505014 2.203784 1.098319 2.897127 23 H 2.129085 2.586038 2.181344 1.098723 2.279738 21 22 23 21 H 0.000000 22 H 2.343528 0.000000 23 H 2.897339 1.746808 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587521 -0.000072 0.207422 2 6 0 0.755780 0.691755 -0.889842 3 6 0 0.755783 -0.691647 -0.889981 4 1 0 2.856004 -0.000111 1.267521 5 1 0 0.450517 1.346370 -1.694656 6 1 0 0.450650 -1.346103 -1.694975 7 1 0 3.494542 -0.000117 -0.422893 8 8 0 1.797194 1.144039 -0.082988 9 8 0 1.797083 -1.144030 -0.083065 10 6 0 -1.103038 -1.366435 0.286679 11 1 0 -0.964370 -2.445395 0.237901 12 6 0 -0.813735 -0.706029 1.466606 13 1 0 -0.370540 -1.245890 2.299591 14 6 0 -0.813471 0.705405 1.466872 15 1 0 -0.370066 1.244797 2.300050 16 6 0 -1.102637 1.366350 0.287215 17 1 0 -0.963621 2.445281 0.238807 18 6 0 -2.082800 -0.778538 -0.707577 19 6 0 -2.082731 0.779115 -0.707114 20 1 0 -3.087892 -1.139603 -0.449478 21 1 0 -1.882791 -1.171199 -1.713621 22 1 0 -1.882962 1.172329 -1.712987 23 1 0 -3.087713 1.140134 -0.448520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534591 0.9990701 0.9274399 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1485643626 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000297 -0.000022 -0.000077 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586533 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009532 -0.000014042 0.000000106 2 6 -0.000004792 -0.000004462 0.000006468 3 6 -0.000002073 -0.000003617 0.000003213 4 1 0.000001028 0.000001092 0.000000852 5 1 -0.000005308 0.000000709 -0.000002506 6 1 0.000000309 0.000001249 0.000001976 7 1 0.000000043 -0.000004374 0.000002524 8 8 -0.000002968 0.000010527 -0.000003586 9 8 0.000003134 0.000014003 -0.000002117 10 6 -0.000000768 -0.000000833 0.000001662 11 1 -0.000000593 0.000000012 -0.000002010 12 6 -0.000000920 -0.000001589 -0.000000778 13 1 0.000001230 0.000000100 0.000000068 14 6 0.000005552 0.000001180 0.000003882 15 1 0.000000597 0.000000488 -0.000000230 16 6 -0.000000666 0.000001378 -0.000003576 17 1 0.000001702 -0.000000327 0.000000768 18 6 -0.000000045 0.000002640 0.000001597 19 6 -0.000002255 -0.000004228 -0.000002323 20 1 -0.000000329 0.000001195 -0.000002308 21 1 -0.000001338 -0.000000055 -0.000000954 22 1 -0.000000898 -0.000000818 -0.000001279 23 1 -0.000000174 -0.000000227 -0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014042 RMS 0.000003702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012826 RMS 0.000001936 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 5 6 7 8 12 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03751 0.00050 0.00212 0.00349 0.00568 Eigenvalues --- 0.01343 0.01475 0.01497 0.01629 0.02340 Eigenvalues --- 0.02412 0.02544 0.02801 0.03159 0.03537 Eigenvalues --- 0.03642 0.04084 0.04359 0.04699 0.05091 Eigenvalues --- 0.05204 0.05465 0.06319 0.07232 0.07456 Eigenvalues --- 0.07513 0.07966 0.08546 0.09062 0.09595 Eigenvalues --- 0.10278 0.10484 0.10676 0.11314 0.11815 Eigenvalues --- 0.11870 0.12677 0.14571 0.18658 0.18938 Eigenvalues --- 0.24245 0.25471 0.25832 0.25894 0.28663 Eigenvalues --- 0.29463 0.29894 0.30416 0.31517 0.31898 Eigenvalues --- 0.31921 0.32797 0.34010 0.35270 0.35272 Eigenvalues --- 0.35966 0.36059 0.37805 0.38794 0.39226 Eigenvalues --- 0.41542 0.41590 0.43858 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.57220 -0.55591 -0.17805 0.17103 0.15696 D29 R5 D9 D61 D45 1 -0.14955 0.12151 -0.12063 0.11618 -0.11219 RFO step: Lambda0=2.827668655D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025444 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R2 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R3 2.68444 -0.00001 0.00000 -0.00007 -0.00007 2.68437 R4 2.68435 0.00001 0.00000 0.00007 0.00007 2.68443 R5 2.61425 0.00000 0.00000 -0.00001 -0.00001 2.61424 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63216 -0.00001 0.00000 -0.00006 -0.00006 2.63210 R8 4.34812 0.00000 0.00000 0.00015 0.00015 4.34827 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R10 2.63213 0.00000 0.00000 0.00000 0.00000 2.63213 R11 4.34846 0.00000 0.00000 -0.00005 -0.00005 4.34841 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61305 R14 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.66722 0.00000 0.00000 0.00000 0.00000 2.66723 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R21 2.94354 0.00000 0.00000 0.00002 0.00002 2.94355 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R24 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93004 A2 1.91219 0.00000 0.00000 0.00002 0.00002 1.91221 A3 1.91222 0.00000 0.00000 -0.00003 -0.00003 1.91219 A4 1.91797 -0.00001 0.00000 -0.00002 -0.00002 1.91794 A5 1.91794 0.00000 0.00000 0.00002 0.00002 1.91796 A6 1.87257 0.00001 0.00000 0.00004 0.00004 1.87261 A7 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22089 A8 1.90156 0.00000 0.00000 -0.00002 -0.00002 1.90155 A9 1.86841 0.00000 0.00000 -0.00001 -0.00001 1.86839 A10 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A11 1.54604 0.00000 0.00000 -0.00003 -0.00003 1.54601 A12 1.78477 0.00000 0.00000 0.00012 0.00012 1.78489 A13 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A14 1.90152 0.00000 0.00000 0.00005 0.00005 1.90157 A15 1.86836 0.00000 0.00000 0.00001 0.00001 1.86837 A16 2.03268 0.00000 0.00000 -0.00005 -0.00005 2.03262 A17 1.54604 0.00000 0.00000 0.00003 0.00003 1.54606 A18 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78483 A19 1.84717 0.00000 0.00000 0.00006 0.00006 1.84723 A20 1.84722 -0.00001 0.00000 -0.00002 -0.00002 1.84720 A21 1.73634 0.00000 0.00000 -0.00008 -0.00008 1.73626 A22 1.69842 0.00000 0.00000 0.00009 0.00009 1.69851 A23 1.64391 0.00000 0.00000 0.00003 0.00003 1.64394 A24 2.07694 0.00000 0.00000 0.00002 0.00002 2.07696 A25 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A26 2.10610 0.00000 0.00000 -0.00005 -0.00005 2.10605 A27 2.09667 0.00000 0.00000 0.00002 0.00002 2.09669 A28 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A29 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A30 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A31 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A32 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09667 A33 1.69852 0.00000 0.00000 -0.00002 -0.00002 1.69849 A34 1.73619 0.00000 0.00000 0.00006 0.00006 1.73625 A35 1.64400 0.00000 0.00000 -0.00009 -0.00009 1.64391 A36 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A37 2.10604 0.00000 0.00000 0.00005 0.00005 2.10609 A38 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A39 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A40 1.88597 0.00000 0.00000 -0.00002 -0.00002 1.88596 A41 1.92274 0.00000 0.00000 0.00001 0.00001 1.92275 A42 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A43 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93666 A44 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A45 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A46 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92273 A47 1.88596 0.00000 0.00000 0.00002 0.00002 1.88598 A48 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A49 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A50 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 D1 -2.37624 0.00000 0.00000 0.00025 0.00025 -2.37599 D2 1.78302 0.00000 0.00000 0.00028 0.00028 1.78330 D3 -0.30165 0.00000 0.00000 0.00025 0.00025 -0.30140 D4 2.37632 0.00000 0.00000 -0.00037 -0.00037 2.37594 D5 -1.78294 0.00000 0.00000 -0.00041 -0.00041 -1.78335 D6 0.30175 0.00000 0.00000 -0.00040 -0.00040 0.30135 D7 0.00016 0.00000 0.00000 -0.00027 -0.00027 -0.00011 D8 2.59258 0.00000 0.00000 -0.00029 -0.00029 2.59229 D9 -1.77266 0.00000 0.00000 -0.00030 -0.00030 -1.77296 D10 -2.59228 0.00000 0.00000 -0.00020 -0.00020 -2.59248 D11 0.00015 0.00000 0.00000 -0.00023 -0.00023 -0.00009 D12 1.91809 0.00000 0.00000 -0.00024 -0.00024 1.91785 D13 1.77302 0.00000 0.00000 -0.00032 -0.00032 1.77270 D14 -1.91774 0.00000 0.00000 -0.00035 -0.00035 -1.91809 D15 0.00020 0.00000 0.00000 -0.00036 -0.00036 -0.00016 D16 0.18721 0.00000 0.00000 -0.00001 -0.00001 0.18720 D17 -2.47174 0.00000 0.00000 0.00004 0.00004 -2.47169 D18 2.16070 0.00000 0.00000 0.00002 0.00002 2.16072 D19 0.99635 0.00000 0.00000 0.00030 0.00030 0.99665 D20 3.11050 0.00000 0.00000 0.00029 0.00029 3.11079 D21 -1.12721 0.00000 0.00000 0.00027 0.00027 -1.12694 D22 -3.04002 0.00000 0.00000 0.00028 0.00028 -3.03974 D23 -0.92587 0.00000 0.00000 0.00027 0.00027 -0.92560 D24 1.11961 0.00000 0.00000 0.00024 0.00024 1.11986 D25 -1.00160 0.00000 0.00000 0.00027 0.00027 -1.00133 D26 1.11255 0.00000 0.00000 0.00026 0.00026 1.11281 D27 -3.12515 0.00000 0.00000 0.00024 0.00024 -3.12492 D28 -0.18745 0.00000 0.00000 0.00039 0.00039 -0.18706 D29 2.47148 0.00000 0.00000 0.00038 0.00038 2.47186 D30 -2.16091 0.00000 0.00000 0.00038 0.00038 -2.16053 D31 -3.11082 0.00000 0.00000 0.00030 0.00030 -3.11052 D32 -0.99669 0.00000 0.00000 0.00032 0.00032 -0.99636 D33 1.12689 0.00000 0.00000 0.00029 0.00029 1.12719 D34 0.92556 0.00000 0.00000 0.00029 0.00029 0.92585 D35 3.03969 0.00000 0.00000 0.00032 0.00032 3.04001 D36 -1.11992 0.00000 0.00000 0.00029 0.00029 -1.11963 D37 -1.11290 0.00000 0.00000 0.00034 0.00034 -1.11255 D38 1.00123 0.00000 0.00000 0.00037 0.00037 1.00161 D39 3.12481 0.00000 0.00000 0.00034 0.00034 3.12515 D40 -1.73973 0.00000 0.00000 0.00001 0.00001 -1.73972 D41 1.15228 0.00000 0.00000 0.00007 0.00007 1.15235 D42 0.09521 0.00000 0.00000 -0.00002 -0.00002 0.09519 D43 2.98722 0.00000 0.00000 0.00004 0.00004 2.98726 D44 2.81022 0.00000 0.00000 -0.00007 -0.00007 2.81015 D45 -0.58095 0.00000 0.00000 -0.00001 -0.00001 -0.58096 D46 -1.21353 0.00000 0.00000 0.00026 0.00026 -1.21327 D47 2.96110 0.00000 0.00000 0.00025 0.00025 2.96135 D48 0.96143 0.00000 0.00000 0.00025 0.00025 0.96168 D49 -3.00552 0.00000 0.00000 0.00033 0.00033 -3.00519 D50 1.16911 0.00000 0.00000 0.00032 0.00032 1.16943 D51 -0.83056 0.00000 0.00000 0.00032 0.00032 -0.83024 D52 0.55027 0.00000 0.00000 0.00038 0.00038 0.55064 D53 -1.55828 0.00000 0.00000 0.00037 0.00037 -1.55792 D54 2.72523 0.00000 0.00000 0.00036 0.00036 2.72560 D55 -2.89294 0.00000 0.00000 -0.00008 -0.00008 -2.89302 D56 0.00009 0.00000 0.00000 -0.00017 -0.00017 -0.00008 D57 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D58 2.89305 0.00000 0.00000 -0.00011 -0.00011 2.89294 D59 -1.15243 0.00000 0.00000 0.00011 0.00011 -1.15233 D60 -2.98726 0.00000 0.00000 0.00005 0.00005 -2.98721 D61 0.58096 0.00000 0.00000 0.00000 0.00000 0.58096 D62 1.73966 0.00000 0.00000 0.00002 0.00002 1.73968 D63 -0.09517 0.00000 0.00000 -0.00003 -0.00003 -0.09521 D64 -2.81013 0.00000 0.00000 -0.00009 -0.00009 -2.81022 D65 1.21329 0.00000 0.00000 0.00029 0.00029 1.21358 D66 -0.96165 0.00000 0.00000 0.00028 0.00028 -0.96137 D67 -2.96133 0.00000 0.00000 0.00029 0.00029 -2.96104 D68 -0.55068 0.00000 0.00000 0.00037 0.00037 -0.55031 D69 -2.72562 0.00000 0.00000 0.00036 0.00036 -2.72526 D70 1.55789 0.00000 0.00000 0.00036 0.00036 1.55825 D71 3.00516 0.00000 0.00000 0.00032 0.00032 3.00548 D72 0.83022 0.00000 0.00000 0.00031 0.00031 0.83053 D73 -1.16946 0.00000 0.00000 0.00031 0.00031 -1.16914 D74 0.00028 0.00000 0.00000 -0.00051 -0.00051 -0.00023 D75 2.16760 0.00000 0.00000 -0.00052 -0.00052 2.16708 D76 -2.09703 0.00000 0.00000 -0.00052 -0.00052 -2.09756 D77 2.09760 0.00000 0.00000 -0.00052 -0.00052 2.09708 D78 -2.01827 0.00000 0.00000 -0.00052 -0.00052 -2.01880 D79 0.00028 0.00000 0.00000 -0.00053 -0.00053 -0.00025 D80 -2.16704 0.00000 0.00000 -0.00051 -0.00051 -2.16756 D81 0.00027 0.00000 0.00000 -0.00052 -0.00052 -0.00024 D82 2.01883 0.00000 0.00000 -0.00053 -0.00053 2.01830 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001014 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-4.985394D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,16) 2.3009 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,9) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,10) 2.3011 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0889 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,18) 1.5146 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0871 -DE/DX = 0.0 ! ! R16 R(12,14) 1.4114 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0871 -DE/DX = 0.0 ! ! R18 R(14,16) 1.3828 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0889 -DE/DX = 0.0 ! ! R20 R(16,19) 1.5146 -DE/DX = 0.0 ! ! R21 R(18,19) 1.5577 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0987 -DE/DX = 0.0 ! ! R23 R(18,21) 1.0983 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0983 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5845 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.5603 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.5619 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8914 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8901 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2906 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2478 -DE/DX = 0.0 ! ! A8 A(3,2,8) 108.9515 -DE/DX = 0.0 ! ! A9 A(3,2,16) 107.0519 -DE/DX = 0.0 ! ! A10 A(5,2,8) 116.4621 -DE/DX = 0.0 ! ! A11 A(5,2,16) 88.5815 -DE/DX = 0.0 ! ! A12 A(8,2,16) 102.26 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.248 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.9492 -DE/DX = 0.0 ! ! A15 A(2,3,10) 107.0491 -DE/DX = 0.0 ! ! A16 A(6,3,9) 116.4638 -DE/DX = 0.0 ! ! A17 A(6,3,10) 88.5815 -DE/DX = 0.0 ! ! A18 A(9,3,10) 102.2647 -DE/DX = 0.0 ! ! A19 A(1,8,2) 105.8351 -DE/DX = 0.0 ! ! A20 A(1,9,3) 105.8377 -DE/DX = 0.0 ! ! A21 A(3,10,11) 99.4849 -DE/DX = 0.0 ! ! A22 A(3,10,12) 97.3121 -DE/DX = 0.0 ! ! A23 A(3,10,18) 94.1891 -DE/DX = 0.0 ! ! A24 A(11,10,12) 118.9997 -DE/DX = 0.0 ! ! A25 A(11,10,18) 115.9484 -DE/DX = 0.0 ! ! A26 A(12,10,18) 120.6705 -DE/DX = 0.0 ! ! A27 A(10,12,13) 120.1304 -DE/DX = 0.0 ! ! A28 A(10,12,14) 118.5416 -DE/DX = 0.0 ! ! A29 A(13,12,14) 119.7619 -DE/DX = 0.0 ! ! A30 A(12,14,15) 119.7625 -DE/DX = 0.0 ! ! A31 A(12,14,16) 118.5409 -DE/DX = 0.0 ! ! A32 A(15,14,16) 120.1314 -DE/DX = 0.0 ! ! A33 A(2,16,14) 97.3179 -DE/DX = 0.0 ! ! A34 A(2,16,17) 99.4764 -DE/DX = 0.0 ! ! A35 A(2,16,19) 94.1943 -DE/DX = 0.0 ! ! A36 A(14,16,17) 119.0011 -DE/DX = 0.0 ! ! A37 A(14,16,19) 120.6672 -DE/DX = 0.0 ! ! A38 A(17,16,19) 115.9492 -DE/DX = 0.0 ! ! A39 A(10,18,19) 112.8253 -DE/DX = 0.0 ! ! A40 A(10,18,20) 108.0583 -DE/DX = 0.0 ! ! A41 A(10,18,21) 110.1647 -DE/DX = 0.0 ! ! A42 A(19,18,20) 109.1834 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.9636 -DE/DX = 0.0 ! ! A44 A(20,18,21) 105.3237 -DE/DX = 0.0 ! ! A45 A(16,19,18) 112.8258 -DE/DX = 0.0 ! ! A46 A(16,19,22) 110.165 -DE/DX = 0.0 ! ! A47 A(16,19,23) 108.0576 -DE/DX = 0.0 ! ! A48 A(18,19,22) 110.9621 -DE/DX = 0.0 ! ! A49 A(18,19,23) 109.1844 -DE/DX = 0.0 ! ! A50 A(22,19,23) 105.3242 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -136.1485 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 102.1595 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -17.2834 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 136.153 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -102.1549 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) 17.2889 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0091 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 148.5441 -DE/DX = 0.0 ! ! D9 D(5,2,3,10) -101.566 -DE/DX = 0.0 ! ! D10 D(8,2,3,6) -148.5266 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) 0.0084 -DE/DX = 0.0 ! ! D12 D(8,2,3,10) 109.8983 -DE/DX = 0.0 ! ! D13 D(16,2,3,6) 101.5864 -DE/DX = 0.0 ! ! D14 D(16,2,3,9) -109.8786 -DE/DX = 0.0 ! ! D15 D(16,2,3,10) 0.0114 -DE/DX = 0.0 ! ! D16 D(3,2,8,1) 10.7263 -DE/DX = 0.0 ! ! D17 D(5,2,8,1) -141.62 -DE/DX = 0.0 ! ! D18 D(16,2,8,1) 123.799 -DE/DX = 0.0 ! ! D19 D(3,2,16,14) 57.0867 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) 178.2183 -DE/DX = 0.0 ! ! D21 D(3,2,16,19) -64.5841 -DE/DX = 0.0 ! ! D22 D(5,2,16,14) -174.1801 -DE/DX = 0.0 ! ! D23 D(5,2,16,17) -53.0485 -DE/DX = 0.0 ! ! D24 D(5,2,16,19) 64.1491 -DE/DX = 0.0 ! ! D25 D(8,2,16,14) -57.3874 -DE/DX = 0.0 ! ! D26 D(8,2,16,17) 63.7442 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -179.0582 -DE/DX = 0.0 ! ! D28 D(2,3,9,1) -10.7401 -DE/DX = 0.0 ! ! D29 D(6,3,9,1) 141.6053 -DE/DX = 0.0 ! ! D30 D(10,3,9,1) -123.8109 -DE/DX = 0.0 ! ! D31 D(2,3,10,11) -178.2368 -DE/DX = 0.0 ! ! D32 D(2,3,10,12) -57.106 -DE/DX = 0.0 ! ! D33 D(2,3,10,18) 64.5662 -DE/DX = 0.0 ! ! D34 D(6,3,10,11) 53.0305 -DE/DX = 0.0 ! ! D35 D(6,3,10,12) 174.1613 -DE/DX = 0.0 ! ! D36 D(6,3,10,18) -64.1665 -DE/DX = 0.0 ! ! D37 D(9,3,10,11) -63.7643 -DE/DX = 0.0 ! ! D38 D(9,3,10,12) 57.3665 -DE/DX = 0.0 ! ! D39 D(9,3,10,18) 179.0386 -DE/DX = 0.0 ! ! D40 D(3,10,12,13) -99.6793 -DE/DX = 0.0 ! ! D41 D(3,10,12,14) 66.0208 -DE/DX = 0.0 ! ! D42 D(11,10,12,13) 5.455 -DE/DX = 0.0 ! ! D43 D(11,10,12,14) 171.1552 -DE/DX = 0.0 ! ! D44 D(18,10,12,13) 161.0137 -DE/DX = 0.0 ! ! D45 D(18,10,12,14) -33.2862 -DE/DX = 0.0 ! ! D46 D(3,10,18,19) -69.5303 -DE/DX = 0.0 ! ! D47 D(3,10,18,20) 169.6586 -DE/DX = 0.0 ! ! D48 D(3,10,18,21) 55.086 -DE/DX = 0.0 ! ! D49 D(11,10,18,19) -172.2039 -DE/DX = 0.0 ! ! D50 D(11,10,18,20) 66.9851 -DE/DX = 0.0 ! ! D51 D(11,10,18,21) -47.5876 -DE/DX = 0.0 ! ! D52 D(12,10,18,19) 31.528 -DE/DX = 0.0 ! ! D53 D(12,10,18,20) -89.283 -DE/DX = 0.0 ! ! D54 D(12,10,18,21) 156.1443 -DE/DX = 0.0 ! ! D55 D(10,12,14,15) -165.7534 -DE/DX = 0.0 ! ! D56 D(10,12,14,16) 0.0053 -DE/DX = 0.0 ! ! D57 D(13,12,14,15) 0.0008 -DE/DX = 0.0 ! ! D58 D(13,12,14,16) 165.7594 -DE/DX = 0.0 ! ! D59 D(12,14,16,2) -66.0295 -DE/DX = 0.0 ! ! D60 D(12,14,16,17) -171.1577 -DE/DX = 0.0 ! ! D61 D(12,14,16,19) 33.2866 -DE/DX = 0.0 ! ! D62 D(15,14,16,2) 99.6751 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) -5.453 -DE/DX = 0.0 ! ! D64 D(15,14,16,19) -161.0088 -DE/DX = 0.0 ! ! D65 D(2,16,19,18) 69.5162 -DE/DX = 0.0 ! ! D66 D(2,16,19,22) -55.0987 -DE/DX = 0.0 ! ! D67 D(2,16,19,23) -169.6716 -DE/DX = 0.0 ! ! D68 D(14,16,19,18) -31.5516 -DE/DX = 0.0 ! ! D69 D(14,16,19,22) -156.1664 -DE/DX = 0.0 ! ! D70 D(14,16,19,23) 89.2606 -DE/DX = 0.0 ! ! D71 D(17,16,19,18) 172.183 -DE/DX = 0.0 ! ! D72 D(17,16,19,22) 47.5681 -DE/DX = 0.0 ! ! D73 D(17,16,19,23) -67.0049 -DE/DX = 0.0 ! ! D74 D(10,18,19,16) 0.0162 -DE/DX = 0.0 ! ! D75 D(10,18,19,22) 124.1942 -DE/DX = 0.0 ! ! D76 D(10,18,19,23) -120.1512 -DE/DX = 0.0 ! ! D77 D(20,18,19,16) 120.1833 -DE/DX = 0.0 ! ! D78 D(20,18,19,22) -115.6386 -DE/DX = 0.0 ! ! D79 D(20,18,19,23) 0.016 -DE/DX = 0.0 ! ! D80 D(21,18,19,16) -124.1624 -DE/DX = 0.0 ! ! D81 D(21,18,19,22) 0.0157 -DE/DX = 0.0 ! ! D82 D(21,18,19,23) 115.6703 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578824 -0.000767 0.173023 2 6 0 -0.716185 -0.692266 -0.871147 3 6 0 -0.716626 0.691136 -0.871640 4 1 0 -2.877562 -0.000556 1.224997 5 1 0 -0.387785 -1.346978 -1.666721 6 1 0 -0.388770 1.345494 -1.667731 7 1 0 -3.467419 -0.001174 -0.483014 8 8 0 -1.780137 -1.144692 -0.094339 9 8 0 -1.780756 1.143377 -0.094996 10 6 0 1.107513 1.366821 0.357608 11 1 0 0.969955 2.445724 0.304603 12 6 0 0.784743 0.706610 1.528932 13 1 0 0.317698 1.246532 2.348743 14 6 0 0.784923 -0.704823 1.529551 15 1 0 0.318007 -1.244155 2.349824 16 6 0 1.107971 -1.365964 0.358829 17 1 0 0.970744 -2.444952 0.306735 18 6 0 2.115540 0.779000 -0.608026 19 6 0 2.115956 -0.778653 -0.607168 20 1 0 3.112711 1.140458 -0.321336 21 1 0 1.944304 1.171348 -1.619486 22 1 0 1.945206 -1.172179 -1.618250 23 1 0 3.113233 -1.139280 -0.319802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244524 0.000000 3 C 2.244512 1.383402 0.000000 4 H 1.093569 3.089309 3.089331 0.000000 5 H 3.161897 1.081403 2.212284 4.046464 0.000000 6 H 3.161824 2.212286 1.081404 4.046456 2.692473 7 H 1.104529 2.863135 2.863073 1.806995 3.563214 8 O 1.420544 1.392880 2.259539 2.062531 2.109964 9 O 1.420498 2.259493 1.392864 2.062510 3.257692 10 C 3.936172 3.012566 2.301105 4.301500 3.701153 11 H 4.312362 3.751324 2.703087 4.651322 4.484881 12 C 3.694923 3.157534 2.831448 3.742317 3.975456 13 H 3.831364 3.898146 3.427704 3.609393 4.831972 14 C 3.694680 2.831402 3.157384 3.741997 3.464645 15 H 3.830941 3.427651 3.897904 3.608800 4.079381 16 C 3.935828 2.300925 3.012453 4.301053 2.518035 17 H 4.311769 2.702785 3.751111 4.650562 2.635465 18 C 4.822357 3.201956 2.845765 5.375755 3.450689 19 C 4.822319 2.845728 3.202147 5.375637 2.777474 20 H 5.825836 4.280376 3.894682 6.290980 4.500097 21 H 5.004561 3.333357 2.805428 5.719688 3.432614 22 H 5.004769 2.805616 3.333875 5.719776 2.340032 23 H 5.825685 3.894643 4.280511 6.290685 3.756921 6 7 8 9 10 6 H 0.000000 7 H 3.563025 0.000000 8 O 3.257682 2.074999 0.000000 9 O 2.109969 2.074943 2.288069 0.000000 10 C 2.518197 4.848511 3.853632 2.932043 0.000000 11 H 2.635666 5.128151 4.540181 3.069559 1.088927 12 C 3.464673 4.757076 3.555410 3.067522 1.382772 13 H 4.079332 4.889041 4.010924 3.222733 2.145436 14 C 3.975421 4.756885 3.067579 3.554955 2.401921 15 H 4.831828 4.888704 3.222738 4.010270 3.377786 16 C 3.701241 4.848252 2.931807 3.853245 2.732785 17 H 4.484894 5.127674 3.069020 4.539630 3.814565 18 C 2.777671 5.638593 4.375016 3.946782 1.514629 19 C 3.451151 5.638613 3.946710 4.375029 2.559455 20 H 3.757019 6.680388 5.404942 4.898700 2.129091 21 H 2.340062 5.652709 4.643444 4.025037 2.155767 22 H 3.433449 5.653010 4.025076 4.643802 3.324495 23 H 4.500560 6.680337 4.898565 5.404830 3.280601 11 12 13 14 15 11 H 0.000000 12 C 2.134901 0.000000 13 H 2.458050 1.087077 0.000000 14 C 3.385363 1.411434 2.167294 0.000000 15 H 4.268861 2.167301 2.490687 1.087077 0.000000 16 C 3.814571 2.401912 3.377784 1.382771 2.145447 17 H 4.890676 3.385367 4.268878 2.134914 2.458087 18 C 2.218834 2.518502 3.491892 2.922586 4.009134 19 C 3.541362 2.922509 4.009054 2.518465 3.491864 20 H 2.585909 3.005188 3.866869 3.499921 4.542229 21 H 2.505097 3.387197 4.289330 3.844558 4.922898 22 H 4.211614 3.844643 4.923005 3.387230 4.289355 23 H 4.223242 3.499571 4.541833 3.004977 3.866677 16 17 18 19 20 16 C 0.000000 17 H 1.088926 0.000000 18 C 2.559467 3.541357 0.000000 19 C 1.514634 2.218847 1.557653 0.000000 20 H 3.280817 4.223465 1.098724 2.181332 0.000000 21 H 3.324325 4.211386 1.098322 2.203805 1.746804 22 H 2.155773 2.505014 2.203784 1.098319 2.897127 23 H 2.129085 2.586038 2.181344 1.098723 2.279738 21 22 23 21 H 0.000000 22 H 2.343528 0.000000 23 H 2.897339 1.746808 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587521 -0.000072 0.207422 2 6 0 0.755780 0.691755 -0.889842 3 6 0 0.755783 -0.691647 -0.889981 4 1 0 2.856004 -0.000111 1.267521 5 1 0 0.450517 1.346370 -1.694656 6 1 0 0.450650 -1.346103 -1.694975 7 1 0 3.494542 -0.000117 -0.422893 8 8 0 1.797194 1.144039 -0.082988 9 8 0 1.797083 -1.144030 -0.083065 10 6 0 -1.103038 -1.366435 0.286679 11 1 0 -0.964370 -2.445395 0.237901 12 6 0 -0.813735 -0.706029 1.466606 13 1 0 -0.370540 -1.245890 2.299591 14 6 0 -0.813471 0.705405 1.466872 15 1 0 -0.370066 1.244797 2.300050 16 6 0 -1.102637 1.366350 0.287215 17 1 0 -0.963621 2.445281 0.238807 18 6 0 -2.082800 -0.778538 -0.707577 19 6 0 -2.082731 0.779115 -0.707114 20 1 0 -3.087892 -1.139603 -0.449478 21 1 0 -1.882791 -1.171199 -1.713621 22 1 0 -1.882962 1.172329 -1.712987 23 1 0 -3.087713 1.140134 -0.448520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534591 0.9990701 0.9274399 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07614 1.12041 1.12969 1.14032 Alpha virt. eigenvalues -- 1.14813 1.19961 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31431 1.32934 1.39991 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56391 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64404 1.67982 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85800 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01318 2.01547 2.02324 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18119 2.18369 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27826 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41460 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55038 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69190 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76756 2.80347 2.88870 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01185 4.12433 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28837 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653407 -0.062510 -0.062517 0.370049 0.005511 0.005511 2 C -0.062510 4.925855 0.511373 0.005085 0.363410 -0.045555 3 C -0.062517 0.511373 4.925844 0.005088 -0.045550 0.363411 4 H 0.370049 0.005085 0.005088 0.603050 -0.000316 -0.000316 5 H 0.005511 0.363410 -0.045550 -0.000316 0.566959 -0.000242 6 H 0.005511 -0.045555 0.363411 -0.000316 -0.000242 0.566954 7 H 0.344919 0.005053 0.005052 -0.067639 0.000722 0.000722 8 O 0.265661 0.232643 -0.040899 -0.034075 -0.034866 0.002094 9 O 0.265681 -0.040898 0.232647 -0.034077 0.002095 -0.034865 10 C 0.001062 -0.005097 0.108680 0.000223 0.001566 -0.025383 11 H -0.000074 0.000944 -0.008922 0.000003 -0.000045 0.000007 12 C 0.002093 -0.027137 -0.014278 -0.000027 0.001155 -0.000242 13 H 0.000109 0.000247 0.000046 0.000087 0.000012 -0.000105 14 C 0.002095 -0.014283 -0.027143 -0.000026 -0.000241 0.001156 15 H 0.000109 0.000046 0.000247 0.000088 -0.000105 0.000012 16 C 0.001062 0.108686 -0.005100 0.000223 -0.025391 0.001567 17 H -0.000074 -0.008929 0.000945 0.000003 0.000006 -0.000045 18 C 0.000003 -0.008676 -0.016325 -0.000003 0.000177 -0.002068 19 C 0.000003 -0.016337 -0.008677 -0.000003 -0.002064 0.000178 20 H 0.000000 0.000388 0.002106 0.000000 0.000014 -0.000275 21 H -0.000011 0.000464 -0.005289 -0.000001 -0.000511 0.007912 22 H -0.000011 -0.005287 0.000464 -0.000001 0.007911 -0.000510 23 H 0.000000 0.002107 0.000388 0.000000 -0.000275 0.000014 7 8 9 10 11 12 1 C 0.344919 0.265661 0.265681 0.001062 -0.000074 0.002093 2 C 0.005053 0.232643 -0.040898 -0.005097 0.000944 -0.027137 3 C 0.005052 -0.040899 0.232647 0.108680 -0.008922 -0.014278 4 H -0.067639 -0.034075 -0.034077 0.000223 0.000003 -0.000027 5 H 0.000722 -0.034866 0.002095 0.001566 -0.000045 0.001155 6 H 0.000722 0.002094 -0.034865 -0.025383 0.000007 -0.000242 7 H 0.685967 -0.050474 -0.050477 -0.000104 0.000000 0.000173 8 O -0.050474 8.198912 -0.046024 -0.000062 -0.000014 0.002493 9 O -0.050477 -0.046024 8.198853 -0.020441 0.000694 0.001625 10 C -0.000104 -0.000062 -0.020441 4.996727 0.361728 0.567566 11 H 0.000000 -0.000014 0.000694 0.361728 0.610158 -0.038391 12 C 0.000173 0.002493 0.001625 0.567566 -0.038391 4.863710 13 H 0.000002 -0.000013 0.000455 -0.049075 -0.007911 0.366953 14 C 0.000173 0.001623 0.002497 -0.040451 0.007059 0.513846 15 H 0.000002 0.000455 -0.000013 0.005862 -0.000146 -0.050069 16 C -0.000104 -0.020452 -0.000064 -0.023077 0.000197 -0.040452 17 H 0.000000 0.000695 -0.000014 0.000197 -0.000003 0.007059 18 C 0.000003 0.000171 0.000366 0.371246 -0.053192 -0.024796 19 C 0.000003 0.000367 0.000172 -0.035094 0.005215 -0.030114 20 H 0.000000 -0.000001 -0.000024 -0.034289 -0.000543 -0.005804 21 H 0.000001 -0.000004 0.000142 -0.037710 -0.001210 0.003489 22 H 0.000001 0.000142 -0.000004 0.001630 -0.000165 0.000899 23 H 0.000000 -0.000024 -0.000001 0.002204 -0.000109 0.001828 13 14 15 16 17 18 1 C 0.000109 0.002095 0.000109 0.001062 -0.000074 0.000003 2 C 0.000247 -0.014283 0.000046 0.108686 -0.008929 -0.008676 3 C 0.000046 -0.027143 0.000247 -0.005100 0.000945 -0.016325 4 H 0.000087 -0.000026 0.000088 0.000223 0.000003 -0.000003 5 H 0.000012 -0.000241 -0.000105 -0.025391 0.000006 0.000177 6 H -0.000105 0.001156 0.000012 0.001567 -0.000045 -0.002068 7 H 0.000002 0.000173 0.000002 -0.000104 0.000000 0.000003 8 O -0.000013 0.001623 0.000455 -0.020452 0.000695 0.000171 9 O 0.000455 0.002497 -0.000013 -0.000064 -0.000014 0.000366 10 C -0.049075 -0.040451 0.005862 -0.023077 0.000197 0.371246 11 H -0.007911 0.007059 -0.000146 0.000197 -0.000003 -0.053192 12 C 0.366953 0.513846 -0.050069 -0.040452 0.007059 -0.024796 13 H 0.612032 -0.050070 -0.007056 0.005863 -0.000146 0.005622 14 C -0.050070 4.863752 0.366956 0.567546 -0.038390 -0.030120 15 H -0.007056 0.366956 0.612030 -0.049077 -0.007911 -0.000116 16 C 0.005863 0.567546 -0.049077 4.996778 0.361729 -0.035088 17 H -0.000146 -0.038390 -0.007911 0.361729 0.610149 0.005215 18 C 0.005622 -0.030120 -0.000116 -0.035088 0.005215 5.075074 19 C -0.000116 -0.024795 0.005622 0.371232 -0.053189 0.329149 20 H -0.000064 0.001826 -0.000002 0.002207 -0.000109 0.368643 21 H -0.000185 0.000899 0.000016 0.001628 -0.000165 0.356908 22 H 0.000016 0.003490 -0.000185 -0.037706 -0.001213 -0.028747 23 H -0.000002 -0.005808 -0.000064 -0.034290 -0.000541 -0.035154 19 20 21 22 23 1 C 0.000003 0.000000 -0.000011 -0.000011 0.000000 2 C -0.016337 0.000388 0.000464 -0.005287 0.002107 3 C -0.008677 0.002106 -0.005289 0.000464 0.000388 4 H -0.000003 0.000000 -0.000001 -0.000001 0.000000 5 H -0.002064 0.000014 -0.000511 0.007911 -0.000275 6 H 0.000178 -0.000275 0.007912 -0.000510 0.000014 7 H 0.000003 0.000000 0.000001 0.000001 0.000000 8 O 0.000367 -0.000001 -0.000004 0.000142 -0.000024 9 O 0.000172 -0.000024 0.000142 -0.000004 -0.000001 10 C -0.035094 -0.034289 -0.037710 0.001630 0.002204 11 H 0.005215 -0.000543 -0.001210 -0.000165 -0.000109 12 C -0.030114 -0.005804 0.003489 0.000899 0.001828 13 H -0.000116 -0.000064 -0.000185 0.000016 -0.000002 14 C -0.024795 0.001826 0.000899 0.003490 -0.005808 15 H 0.005622 -0.000002 0.000016 -0.000185 -0.000064 16 C 0.371232 0.002207 0.001628 -0.037706 -0.034290 17 H -0.053189 -0.000109 -0.000165 -0.001213 -0.000541 18 C 0.329149 0.368643 0.356908 -0.028747 -0.035154 19 C 5.075083 -0.035155 -0.028743 0.356914 0.368643 20 H -0.035155 0.601475 -0.043451 0.004710 -0.010680 21 H -0.028743 -0.043451 0.625252 -0.011487 0.004712 22 H 0.356914 0.004710 -0.011487 0.625238 -0.043447 23 H 0.368643 -0.010680 0.004712 -0.043447 0.601469 Mulliken charges: 1 1 C 0.207920 2 C 0.078408 3 C 0.078408 4 H 0.152582 5 H 0.160067 6 H 0.160067 7 H 0.126008 8 O -0.478350 9 O -0.478327 10 C -0.147907 11 H 0.124720 12 C -0.101580 13 H 0.123300 14 C -0.101590 15 H 0.123300 16 C -0.147917 17 H 0.124731 18 C -0.278294 19 C -0.278293 20 H 0.149025 21 H 0.127345 22 H 0.127346 23 H 0.149030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486511 2 C 0.238475 3 C 0.238475 8 O -0.478350 9 O -0.478327 10 C -0.023187 12 C 0.021719 14 C 0.021710 16 C -0.023186 18 C -0.001924 19 C -0.001917 Electronic spatial extent (au): = 1485.1497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5567 YY= -66.3029 ZZ= -62.1439 XY= -0.0008 XZ= 2.8238 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4445 YY= -2.3018 ZZ= 1.8572 XY= -0.0008 XZ= 2.8238 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7709 YYY= 0.0000 ZZZ= -0.9030 XYY= -4.0794 XXY= -0.0022 XXZ= 0.4499 XZZ= 11.0203 YZZ= -0.0014 YYZ= -2.8062 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8853 YYYY= -453.5162 ZZZZ= -374.8106 XXXY= -0.0088 XXXZ= 18.8582 YYYX= 0.0027 YYYZ= -0.0013 ZZZX= 10.3976 ZZZY= -0.0008 XXYY= -281.2198 XXZZ= -255.2228 YYZZ= -134.4986 XXYZ= 0.0025 YYXZ= 1.1862 ZZXY= -0.0006 N-N= 6.491485643626D+02 E-N=-2.463404966016D+03 KE= 4.958692632904D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RB3LYP|6-31G(d)|C9H12O2|JB2813|11-J un-2017|0||# opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C, -2.5788240509,-0.000767428,0.1730230641|C,-0.7161849363,-0.6922657381, -0.8711474703|C,-0.7166261473,0.6911363225,-0.8716400012|H,-2.87756187 79,-0.0005560564,1.2249965741|H,-0.3877851674,-1.3469783857,-1.6667207 613|H,-0.3887699077,1.3454940757,-1.6677307487|H,-3.4674188586,-0.0011 741417,-0.4830136906|O,-1.7801370611,-1.144691776,-0.0943391427|O,-1.7 807557322,1.1433772679,-0.0949958838|C,1.1075130173,1.3668211234,0.357 6082543|H,0.9699547204,2.4457235767,0.3046026971|C,0.78474315,0.706610 4883,1.5289323391|H,0.3176975979,1.2465316867,2.3487432466|C,0.7849231 142,-0.704823393,1.5295514054|H,0.3180073477,-1.2441552058,2.349824255 4|C,1.1079711531,-1.3659639937,0.3588293806|H,0.9707437111,-2.44495189 54,0.3067351364|C,2.1155397954,0.7789996991,-0.6080263752|C,2.11595565 93,-0.778652986,-0.6071677639|H,3.1127114924,1.1404575348,-0.321335997 1|H,1.9443040135,1.1713480682,-1.6194864694|H,1.9452056654,-1.17217918 23,-1.6182497676|H,3.1132333018,-1.1392796611,-0.3198022813||Version=E M64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=5.485e-009|RMSF=3.702e- 006|Dipole=0.0624499,-0.0000999,-0.4249316|Quadrupole=0.4515593,-1.711 2969,1.2597376,-0.0004351,-2.1260236,0.0001732|PG=C01 [X(C9H12O2)]||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 56 minutes 56.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 22:29:43 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5788240509,-0.000767428,0.1730230641 C,0,-0.7161849363,-0.6922657381,-0.8711474703 C,0,-0.7166261473,0.6911363225,-0.8716400012 H,0,-2.8775618779,-0.0005560564,1.2249965741 H,0,-0.3877851674,-1.3469783857,-1.6667207613 H,0,-0.3887699077,1.3454940757,-1.6677307487 H,0,-3.4674188586,-0.0011741417,-0.4830136906 O,0,-1.7801370611,-1.144691776,-0.0943391427 O,0,-1.7807557322,1.1433772679,-0.0949958838 C,0,1.1075130173,1.3668211234,0.3576082543 H,0,0.9699547204,2.4457235767,0.3046026971 C,0,0.78474315,0.7066104883,1.5289323391 H,0,0.3176975979,1.2465316867,2.3487432466 C,0,0.7849231142,-0.704823393,1.5295514054 H,0,0.3180073477,-1.2441552058,2.3498242554 C,0,1.1079711531,-1.3659639937,0.3588293806 H,0,0.9707437111,-2.4449518954,0.3067351364 C,0,2.1155397954,0.7789996991,-0.6080263752 C,0,2.1159556593,-0.778652986,-0.6071677639 H,0,3.1127114924,1.1404575348,-0.3213359971 H,0,1.9443040135,1.1713480682,-1.6194864694 H,0,1.9452056654,-1.1721791823,-1.6182497676 H,0,3.1132333018,-1.1392796611,-0.3198022813 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1045 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4205 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.3009 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.3011 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.5146 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.4114 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.3828 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.5146 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0987 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.0983 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0983 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.5845 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.5603 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.5619 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.8914 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.8901 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.2906 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.2478 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 108.9515 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 107.0519 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 116.4621 calculate D2E/DX2 analytically ! ! A11 A(5,2,16) 88.5815 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 102.26 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.248 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 108.9492 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 107.0491 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 116.4638 calculate D2E/DX2 analytically ! ! A17 A(6,3,10) 88.5815 calculate D2E/DX2 analytically ! ! A18 A(9,3,10) 102.2647 calculate D2E/DX2 analytically ! ! A19 A(1,8,2) 105.8351 calculate D2E/DX2 analytically ! ! A20 A(1,9,3) 105.8377 calculate D2E/DX2 analytically ! ! A21 A(3,10,11) 99.4849 calculate D2E/DX2 analytically ! ! A22 A(3,10,12) 97.3121 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 94.1891 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 118.9997 calculate D2E/DX2 analytically ! ! A25 A(11,10,18) 115.9484 calculate D2E/DX2 analytically ! ! A26 A(12,10,18) 120.6705 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 120.1304 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 118.5416 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 119.7619 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 119.7625 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 118.5409 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 120.1314 calculate D2E/DX2 analytically ! ! A33 A(2,16,14) 97.3179 calculate D2E/DX2 analytically ! ! A34 A(2,16,17) 99.4764 calculate D2E/DX2 analytically ! ! A35 A(2,16,19) 94.1943 calculate D2E/DX2 analytically ! ! A36 A(14,16,17) 119.0011 calculate D2E/DX2 analytically ! ! A37 A(14,16,19) 120.6672 calculate D2E/DX2 analytically ! ! A38 A(17,16,19) 115.9492 calculate D2E/DX2 analytically ! ! A39 A(10,18,19) 112.8253 calculate D2E/DX2 analytically ! ! A40 A(10,18,20) 108.0583 calculate D2E/DX2 analytically ! ! A41 A(10,18,21) 110.1647 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 109.1834 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.9636 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 105.3237 calculate D2E/DX2 analytically ! ! A45 A(16,19,18) 112.8258 calculate D2E/DX2 analytically ! ! A46 A(16,19,22) 110.165 calculate D2E/DX2 analytically ! ! A47 A(16,19,23) 108.0576 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 110.9621 calculate D2E/DX2 analytically ! ! A49 A(18,19,23) 109.1844 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 105.3242 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -136.1485 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 102.1595 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) -17.2834 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 136.153 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -102.1549 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) 17.2889 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0091 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) 148.5441 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,10) -101.566 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,6) -148.5266 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) 0.0084 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,10) 109.8983 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,6) 101.5864 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,9) -109.8786 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,10) 0.0114 calculate D2E/DX2 analytically ! ! D16 D(3,2,8,1) 10.7263 calculate D2E/DX2 analytically ! ! D17 D(5,2,8,1) -141.62 calculate D2E/DX2 analytically ! ! D18 D(16,2,8,1) 123.799 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,14) 57.0867 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) 178.2183 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,19) -64.5841 calculate D2E/DX2 analytically ! ! D22 D(5,2,16,14) -174.1801 calculate D2E/DX2 analytically ! ! D23 D(5,2,16,17) -53.0485 calculate D2E/DX2 analytically ! ! D24 D(5,2,16,19) 64.1491 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,14) -57.3874 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) 63.7442 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -179.0582 calculate D2E/DX2 analytically ! ! D28 D(2,3,9,1) -10.7401 calculate D2E/DX2 analytically ! ! D29 D(6,3,9,1) 141.6053 calculate D2E/DX2 analytically ! ! D30 D(10,3,9,1) -123.8109 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,11) -178.2368 calculate D2E/DX2 analytically ! ! D32 D(2,3,10,12) -57.106 calculate D2E/DX2 analytically ! ! D33 D(2,3,10,18) 64.5662 calculate D2E/DX2 analytically ! ! D34 D(6,3,10,11) 53.0305 calculate D2E/DX2 analytically ! ! D35 D(6,3,10,12) 174.1613 calculate D2E/DX2 analytically ! ! D36 D(6,3,10,18) -64.1665 calculate D2E/DX2 analytically ! ! D37 D(9,3,10,11) -63.7643 calculate D2E/DX2 analytically ! ! D38 D(9,3,10,12) 57.3665 calculate D2E/DX2 analytically ! ! D39 D(9,3,10,18) 179.0386 calculate D2E/DX2 analytically ! ! D40 D(3,10,12,13) -99.6793 calculate D2E/DX2 analytically ! ! D41 D(3,10,12,14) 66.0208 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,13) 5.455 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,14) 171.1552 calculate D2E/DX2 analytically ! ! D44 D(18,10,12,13) 161.0137 calculate D2E/DX2 analytically ! ! D45 D(18,10,12,14) -33.2862 calculate D2E/DX2 analytically ! ! D46 D(3,10,18,19) -69.5303 calculate D2E/DX2 analytically ! ! D47 D(3,10,18,20) 169.6586 calculate D2E/DX2 analytically ! ! D48 D(3,10,18,21) 55.086 calculate D2E/DX2 analytically ! ! D49 D(11,10,18,19) -172.2039 calculate D2E/DX2 analytically ! ! D50 D(11,10,18,20) 66.9851 calculate D2E/DX2 analytically ! ! D51 D(11,10,18,21) -47.5876 calculate D2E/DX2 analytically ! ! D52 D(12,10,18,19) 31.528 calculate D2E/DX2 analytically ! ! D53 D(12,10,18,20) -89.283 calculate D2E/DX2 analytically ! ! D54 D(12,10,18,21) 156.1443 calculate D2E/DX2 analytically ! ! D55 D(10,12,14,15) -165.7534 calculate D2E/DX2 analytically ! ! D56 D(10,12,14,16) 0.0053 calculate D2E/DX2 analytically ! ! D57 D(13,12,14,15) 0.0008 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,16) 165.7594 calculate D2E/DX2 analytically ! ! D59 D(12,14,16,2) -66.0295 calculate D2E/DX2 analytically ! ! D60 D(12,14,16,17) -171.1577 calculate D2E/DX2 analytically ! ! D61 D(12,14,16,19) 33.2866 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,2) 99.6751 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,17) -5.453 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,19) -161.0088 calculate D2E/DX2 analytically ! ! D65 D(2,16,19,18) 69.5162 calculate D2E/DX2 analytically ! ! D66 D(2,16,19,22) -55.0987 calculate D2E/DX2 analytically ! ! D67 D(2,16,19,23) -169.6716 calculate D2E/DX2 analytically ! ! D68 D(14,16,19,18) -31.5516 calculate D2E/DX2 analytically ! ! D69 D(14,16,19,22) -156.1664 calculate D2E/DX2 analytically ! ! D70 D(14,16,19,23) 89.2606 calculate D2E/DX2 analytically ! ! D71 D(17,16,19,18) 172.183 calculate D2E/DX2 analytically ! ! D72 D(17,16,19,22) 47.5681 calculate D2E/DX2 analytically ! ! D73 D(17,16,19,23) -67.0049 calculate D2E/DX2 analytically ! ! D74 D(10,18,19,16) 0.0162 calculate D2E/DX2 analytically ! ! D75 D(10,18,19,22) 124.1942 calculate D2E/DX2 analytically ! ! D76 D(10,18,19,23) -120.1512 calculate D2E/DX2 analytically ! ! D77 D(20,18,19,16) 120.1833 calculate D2E/DX2 analytically ! ! D78 D(20,18,19,22) -115.6386 calculate D2E/DX2 analytically ! ! D79 D(20,18,19,23) 0.016 calculate D2E/DX2 analytically ! ! D80 D(21,18,19,16) -124.1624 calculate D2E/DX2 analytically ! ! D81 D(21,18,19,22) 0.0157 calculate D2E/DX2 analytically ! ! D82 D(21,18,19,23) 115.6703 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 -2.578824 -0.000767 0.173023 2 6 0 -0.716185 -0.692266 -0.871147 3 6 0 -0.716626 0.691136 -0.871640 4 1 0 -2.877562 -0.000556 1.224997 5 1 0 -0.387785 -1.346978 -1.666721 6 1 0 -0.388770 1.345494 -1.667731 7 1 0 -3.467419 -0.001174 -0.483014 8 8 0 -1.780137 -1.144692 -0.094339 9 8 0 -1.780756 1.143377 -0.094996 10 6 0 1.107513 1.366821 0.357608 11 1 0 0.969955 2.445724 0.304603 12 6 0 0.784743 0.706610 1.528932 13 1 0 0.317698 1.246532 2.348743 14 6 0 0.784923 -0.704823 1.529551 15 1 0 0.318007 -1.244155 2.349824 16 6 0 1.107971 -1.365964 0.358829 17 1 0 0.970744 -2.444952 0.306735 18 6 0 2.115540 0.779000 -0.608026 19 6 0 2.115956 -0.778653 -0.607168 20 1 0 3.112711 1.140458 -0.321336 21 1 0 1.944304 1.171348 -1.619486 22 1 0 1.945206 -1.172179 -1.618250 23 1 0 3.113233 -1.139280 -0.319802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244524 0.000000 3 C 2.244512 1.383402 0.000000 4 H 1.093569 3.089309 3.089331 0.000000 5 H 3.161897 1.081403 2.212284 4.046464 0.000000 6 H 3.161824 2.212286 1.081404 4.046456 2.692473 7 H 1.104529 2.863135 2.863073 1.806995 3.563214 8 O 1.420544 1.392880 2.259539 2.062531 2.109964 9 O 1.420498 2.259493 1.392864 2.062510 3.257692 10 C 3.936172 3.012566 2.301105 4.301500 3.701153 11 H 4.312362 3.751324 2.703087 4.651322 4.484881 12 C 3.694923 3.157534 2.831448 3.742317 3.975456 13 H 3.831364 3.898146 3.427704 3.609393 4.831972 14 C 3.694680 2.831402 3.157384 3.741997 3.464645 15 H 3.830941 3.427651 3.897904 3.608800 4.079381 16 C 3.935828 2.300925 3.012453 4.301053 2.518035 17 H 4.311769 2.702785 3.751111 4.650562 2.635465 18 C 4.822357 3.201956 2.845765 5.375755 3.450689 19 C 4.822319 2.845728 3.202147 5.375637 2.777474 20 H 5.825836 4.280376 3.894682 6.290980 4.500097 21 H 5.004561 3.333357 2.805428 5.719688 3.432614 22 H 5.004769 2.805616 3.333875 5.719776 2.340032 23 H 5.825685 3.894643 4.280511 6.290685 3.756921 6 7 8 9 10 6 H 0.000000 7 H 3.563025 0.000000 8 O 3.257682 2.074999 0.000000 9 O 2.109969 2.074943 2.288069 0.000000 10 C 2.518197 4.848511 3.853632 2.932043 0.000000 11 H 2.635666 5.128151 4.540181 3.069559 1.088927 12 C 3.464673 4.757076 3.555410 3.067522 1.382772 13 H 4.079332 4.889041 4.010924 3.222733 2.145436 14 C 3.975421 4.756885 3.067579 3.554955 2.401921 15 H 4.831828 4.888704 3.222738 4.010270 3.377786 16 C 3.701241 4.848252 2.931807 3.853245 2.732785 17 H 4.484894 5.127674 3.069020 4.539630 3.814565 18 C 2.777671 5.638593 4.375016 3.946782 1.514629 19 C 3.451151 5.638613 3.946710 4.375029 2.559455 20 H 3.757019 6.680388 5.404942 4.898700 2.129091 21 H 2.340062 5.652709 4.643444 4.025037 2.155767 22 H 3.433449 5.653010 4.025076 4.643802 3.324495 23 H 4.500560 6.680337 4.898565 5.404830 3.280601 11 12 13 14 15 11 H 0.000000 12 C 2.134901 0.000000 13 H 2.458050 1.087077 0.000000 14 C 3.385363 1.411434 2.167294 0.000000 15 H 4.268861 2.167301 2.490687 1.087077 0.000000 16 C 3.814571 2.401912 3.377784 1.382771 2.145447 17 H 4.890676 3.385367 4.268878 2.134914 2.458087 18 C 2.218834 2.518502 3.491892 2.922586 4.009134 19 C 3.541362 2.922509 4.009054 2.518465 3.491864 20 H 2.585909 3.005188 3.866869 3.499921 4.542229 21 H 2.505097 3.387197 4.289330 3.844558 4.922898 22 H 4.211614 3.844643 4.923005 3.387230 4.289355 23 H 4.223242 3.499571 4.541833 3.004977 3.866677 16 17 18 19 20 16 C 0.000000 17 H 1.088926 0.000000 18 C 2.559467 3.541357 0.000000 19 C 1.514634 2.218847 1.557653 0.000000 20 H 3.280817 4.223465 1.098724 2.181332 0.000000 21 H 3.324325 4.211386 1.098322 2.203805 1.746804 22 H 2.155773 2.505014 2.203784 1.098319 2.897127 23 H 2.129085 2.586038 2.181344 1.098723 2.279738 21 22 23 21 H 0.000000 22 H 2.343528 0.000000 23 H 2.897339 1.746808 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587521 -0.000072 0.207422 2 6 0 0.755780 0.691755 -0.889842 3 6 0 0.755783 -0.691647 -0.889981 4 1 0 2.856004 -0.000111 1.267521 5 1 0 0.450517 1.346370 -1.694656 6 1 0 0.450650 -1.346103 -1.694975 7 1 0 3.494542 -0.000117 -0.422893 8 8 0 1.797194 1.144039 -0.082988 9 8 0 1.797083 -1.144030 -0.083065 10 6 0 -1.103038 -1.366435 0.286679 11 1 0 -0.964370 -2.445395 0.237901 12 6 0 -0.813735 -0.706029 1.466606 13 1 0 -0.370540 -1.245890 2.299591 14 6 0 -0.813471 0.705405 1.466872 15 1 0 -0.370066 1.244797 2.300050 16 6 0 -1.102637 1.366350 0.287215 17 1 0 -0.963621 2.445281 0.238807 18 6 0 -2.082800 -0.778538 -0.707577 19 6 0 -2.082731 0.779115 -0.707114 20 1 0 -3.087892 -1.139603 -0.449478 21 1 0 -1.882791 -1.171199 -1.713621 22 1 0 -1.882962 1.172329 -1.712987 23 1 0 -3.087713 1.140134 -0.448520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534591 0.9990701 0.9274399 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1485643626 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\endo_ts_b3lyp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586533 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.81D-13 9.86D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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) (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) (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) (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) (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) (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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07614 1.12041 1.12969 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19961 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31431 1.32934 1.39991 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56391 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64404 1.67982 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85800 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01318 2.01547 2.02324 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18119 2.18369 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27826 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41460 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55038 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69190 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76756 2.80347 2.88870 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01185 4.12433 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28837 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653407 -0.062510 -0.062517 0.370049 0.005511 0.005511 2 C -0.062510 4.925854 0.511373 0.005085 0.363410 -0.045555 3 C -0.062517 0.511373 4.925845 0.005088 -0.045550 0.363411 4 H 0.370049 0.005085 0.005088 0.603050 -0.000316 -0.000316 5 H 0.005511 0.363410 -0.045550 -0.000316 0.566959 -0.000242 6 H 0.005511 -0.045555 0.363411 -0.000316 -0.000242 0.566954 7 H 0.344919 0.005053 0.005052 -0.067639 0.000722 0.000722 8 O 0.265661 0.232643 -0.040899 -0.034075 -0.034866 0.002094 9 O 0.265681 -0.040898 0.232647 -0.034077 0.002095 -0.034865 10 C 0.001062 -0.005097 0.108680 0.000223 0.001566 -0.025383 11 H -0.000074 0.000944 -0.008922 0.000003 -0.000045 0.000007 12 C 0.002093 -0.027137 -0.014278 -0.000027 0.001155 -0.000242 13 H 0.000109 0.000247 0.000046 0.000087 0.000012 -0.000105 14 C 0.002095 -0.014283 -0.027143 -0.000026 -0.000241 0.001156 15 H 0.000109 0.000046 0.000247 0.000088 -0.000105 0.000012 16 C 0.001062 0.108687 -0.005100 0.000223 -0.025391 0.001567 17 H -0.000074 -0.008929 0.000945 0.000003 0.000006 -0.000045 18 C 0.000003 -0.008676 -0.016325 -0.000003 0.000177 -0.002068 19 C 0.000003 -0.016337 -0.008677 -0.000003 -0.002064 0.000178 20 H 0.000000 0.000388 0.002106 0.000000 0.000014 -0.000275 21 H -0.000011 0.000464 -0.005289 -0.000001 -0.000511 0.007912 22 H -0.000011 -0.005287 0.000464 -0.000001 0.007911 -0.000510 23 H 0.000000 0.002107 0.000388 0.000000 -0.000275 0.000014 7 8 9 10 11 12 1 C 0.344919 0.265661 0.265681 0.001062 -0.000074 0.002093 2 C 0.005053 0.232643 -0.040898 -0.005097 0.000944 -0.027137 3 C 0.005052 -0.040899 0.232647 0.108680 -0.008922 -0.014278 4 H -0.067639 -0.034075 -0.034077 0.000223 0.000003 -0.000027 5 H 0.000722 -0.034866 0.002095 0.001566 -0.000045 0.001155 6 H 0.000722 0.002094 -0.034865 -0.025383 0.000007 -0.000242 7 H 0.685967 -0.050474 -0.050477 -0.000104 0.000000 0.000173 8 O -0.050474 8.198913 -0.046024 -0.000062 -0.000014 0.002493 9 O -0.050477 -0.046024 8.198853 -0.020441 0.000694 0.001625 10 C -0.000104 -0.000062 -0.020441 4.996726 0.361728 0.567566 11 H 0.000000 -0.000014 0.000694 0.361728 0.610158 -0.038391 12 C 0.000173 0.002493 0.001625 0.567566 -0.038391 4.863711 13 H 0.000002 -0.000013 0.000455 -0.049075 -0.007911 0.366953 14 C 0.000173 0.001623 0.002497 -0.040451 0.007059 0.513846 15 H 0.000002 0.000455 -0.000013 0.005862 -0.000146 -0.050069 16 C -0.000104 -0.020452 -0.000064 -0.023077 0.000197 -0.040452 17 H 0.000000 0.000695 -0.000014 0.000197 -0.000003 0.007059 18 C 0.000003 0.000171 0.000366 0.371246 -0.053192 -0.024796 19 C 0.000003 0.000367 0.000172 -0.035094 0.005215 -0.030114 20 H 0.000000 -0.000001 -0.000024 -0.034289 -0.000543 -0.005804 21 H 0.000001 -0.000004 0.000142 -0.037710 -0.001210 0.003489 22 H 0.000001 0.000142 -0.000004 0.001630 -0.000165 0.000899 23 H 0.000000 -0.000024 -0.000001 0.002204 -0.000109 0.001828 13 14 15 16 17 18 1 C 0.000109 0.002095 0.000109 0.001062 -0.000074 0.000003 2 C 0.000247 -0.014283 0.000046 0.108687 -0.008929 -0.008676 3 C 0.000046 -0.027143 0.000247 -0.005100 0.000945 -0.016325 4 H 0.000087 -0.000026 0.000088 0.000223 0.000003 -0.000003 5 H 0.000012 -0.000241 -0.000105 -0.025391 0.000006 0.000177 6 H -0.000105 0.001156 0.000012 0.001567 -0.000045 -0.002068 7 H 0.000002 0.000173 0.000002 -0.000104 0.000000 0.000003 8 O -0.000013 0.001623 0.000455 -0.020452 0.000695 0.000171 9 O 0.000455 0.002497 -0.000013 -0.000064 -0.000014 0.000366 10 C -0.049075 -0.040451 0.005862 -0.023077 0.000197 0.371246 11 H -0.007911 0.007059 -0.000146 0.000197 -0.000003 -0.053192 12 C 0.366953 0.513846 -0.050069 -0.040452 0.007059 -0.024796 13 H 0.612032 -0.050070 -0.007056 0.005863 -0.000146 0.005622 14 C -0.050070 4.863753 0.366956 0.567546 -0.038390 -0.030120 15 H -0.007056 0.366956 0.612030 -0.049077 -0.007911 -0.000116 16 C 0.005863 0.567546 -0.049077 4.996778 0.361729 -0.035088 17 H -0.000146 -0.038390 -0.007911 0.361729 0.610150 0.005215 18 C 0.005622 -0.030120 -0.000116 -0.035088 0.005215 5.075074 19 C -0.000116 -0.024795 0.005622 0.371232 -0.053189 0.329149 20 H -0.000064 0.001826 -0.000002 0.002207 -0.000109 0.368643 21 H -0.000185 0.000899 0.000016 0.001628 -0.000165 0.356908 22 H 0.000016 0.003490 -0.000185 -0.037706 -0.001213 -0.028747 23 H -0.000002 -0.005808 -0.000064 -0.034290 -0.000541 -0.035154 19 20 21 22 23 1 C 0.000003 0.000000 -0.000011 -0.000011 0.000000 2 C -0.016337 0.000388 0.000464 -0.005287 0.002107 3 C -0.008677 0.002106 -0.005289 0.000464 0.000388 4 H -0.000003 0.000000 -0.000001 -0.000001 0.000000 5 H -0.002064 0.000014 -0.000511 0.007911 -0.000275 6 H 0.000178 -0.000275 0.007912 -0.000510 0.000014 7 H 0.000003 0.000000 0.000001 0.000001 0.000000 8 O 0.000367 -0.000001 -0.000004 0.000142 -0.000024 9 O 0.000172 -0.000024 0.000142 -0.000004 -0.000001 10 C -0.035094 -0.034289 -0.037710 0.001630 0.002204 11 H 0.005215 -0.000543 -0.001210 -0.000165 -0.000109 12 C -0.030114 -0.005804 0.003489 0.000899 0.001828 13 H -0.000116 -0.000064 -0.000185 0.000016 -0.000002 14 C -0.024795 0.001826 0.000899 0.003490 -0.005808 15 H 0.005622 -0.000002 0.000016 -0.000185 -0.000064 16 C 0.371232 0.002207 0.001628 -0.037706 -0.034290 17 H -0.053189 -0.000109 -0.000165 -0.001213 -0.000541 18 C 0.329149 0.368643 0.356908 -0.028747 -0.035154 19 C 5.075083 -0.035155 -0.028743 0.356914 0.368643 20 H -0.035155 0.601476 -0.043451 0.004710 -0.010680 21 H -0.028743 -0.043451 0.625252 -0.011487 0.004712 22 H 0.356914 0.004710 -0.011487 0.625239 -0.043447 23 H 0.368643 -0.010680 0.004712 -0.043447 0.601469 Mulliken charges: 1 1 C 0.207921 2 C 0.078408 3 C 0.078408 4 H 0.152582 5 H 0.160067 6 H 0.160067 7 H 0.126008 8 O -0.478350 9 O -0.478327 10 C -0.147906 11 H 0.124720 12 C -0.101581 13 H 0.123300 14 C -0.101591 15 H 0.123300 16 C -0.147916 17 H 0.124731 18 C -0.278294 19 C -0.278293 20 H 0.149025 21 H 0.127345 22 H 0.127346 23 H 0.149030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486511 2 C 0.238475 3 C 0.238475 8 O -0.478350 9 O -0.478327 10 C -0.023186 12 C 0.021719 14 C 0.021710 16 C -0.023185 18 C -0.001924 19 C -0.001917 APT charges: 1 1 C 0.812949 2 C 0.311538 3 C 0.311511 4 H -0.052728 5 H 0.010282 6 H 0.010265 7 H -0.128400 8 O -0.647116 9 O -0.647132 10 C 0.096366 11 H -0.023356 12 C -0.068024 13 H 0.007988 14 C -0.068070 15 H 0.007987 16 C 0.096355 17 H -0.023336 18 C 0.094284 19 C 0.094289 20 H -0.051914 21 H -0.045913 22 H -0.045911 23 H -0.051916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.631822 2 C 0.321820 3 C 0.321776 8 O -0.647116 9 O -0.647132 10 C 0.073010 12 C -0.060036 14 C -0.060082 16 C 0.073019 18 C -0.003543 19 C -0.003538 Electronic spatial extent (au): = 1485.1497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5567 YY= -66.3029 ZZ= -62.1439 XY= -0.0008 XZ= 2.8238 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4445 YY= -2.3018 ZZ= 1.8572 XY= -0.0008 XZ= 2.8238 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7709 YYY= 0.0000 ZZZ= -0.9030 XYY= -4.0794 XXY= -0.0022 XXZ= 0.4499 XZZ= 11.0203 YZZ= -0.0014 YYZ= -2.8062 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8852 YYYY= -453.5162 ZZZZ= -374.8106 XXXY= -0.0088 XXXZ= 18.8582 YYYX= 0.0027 YYYZ= -0.0013 ZZZX= 10.3976 ZZZY= -0.0008 XXYY= -281.2198 XXZZ= -255.2228 YYZZ= -134.4986 XXYZ= 0.0025 YYXZ= 1.1862 ZZXY= -0.0006 N-N= 6.491485643626D+02 E-N=-2.463404968872D+03 KE= 4.958692650658D+02 Exact polarizability: 113.356 0.002 96.187 -1.770 0.001 95.220 Approx polarizability: 162.475 0.008 175.998 -16.889 0.004 166.125 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 --- -520.9460 -6.4617 -4.6209 -4.5180 -0.0002 0.0006 Low frequencies --- 0.0007 65.8894 111.2396 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1832490 6.7631488 5.4450503 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 -- -520.9459 65.8790 111.2389 Red. masses -- 7.0569 3.4200 2.2878 Frc consts -- 1.1284 0.0087 0.0167 IR Inten -- 0.5110 0.3412 1.2850 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 2 6 0.28 -0.10 -0.23 0.03 0.08 0.07 0.00 0.00 -0.06 3 6 0.28 0.10 -0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 4 1 0.03 0.00 0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 5 1 -0.21 0.16 0.19 0.08 0.19 0.14 0.00 0.00 -0.06 6 1 -0.21 -0.16 0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 7 1 0.01 0.00 -0.01 0.00 -0.03 0.00 0.13 0.00 0.62 8 8 0.01 0.00 0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 9 8 0.01 0.00 0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 10 6 -0.28 -0.09 0.21 0.12 0.04 0.03 0.03 0.00 -0.01 11 1 -0.13 -0.06 0.10 0.21 0.05 0.05 0.03 0.00 -0.02 12 6 -0.01 -0.06 -0.03 0.08 0.09 0.01 0.07 0.00 -0.02 13 1 0.20 0.00 -0.10 0.16 0.15 0.02 0.11 0.00 -0.04 14 6 -0.01 0.06 -0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 15 1 0.20 0.00 -0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 16 6 -0.28 0.09 0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 17 1 -0.13 0.06 0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 18 6 0.00 0.00 0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 19 6 0.00 0.00 0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 20 1 -0.06 0.02 -0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 21 1 0.11 -0.01 0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 22 1 0.11 0.01 0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 23 1 -0.06 -0.02 -0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8404 162.6104 167.7001 Red. masses -- 4.4010 2.6036 4.6550 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 2 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 3 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 4 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 -0.08 5 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 6 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 7 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 8 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 9 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 10 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 13 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 14 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 15 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 16 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 17 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 18 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 19 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 20 1 -0.20 0.18 0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 21 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 22 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 23 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 7 8 9 A A A Frequencies -- 232.5600 264.5701 391.1587 Red. masses -- 4.1732 4.1078 3.2721 Frc consts -- 0.1330 0.1694 0.2950 IR Inten -- 0.0750 0.7800 3.5606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 2 6 0.08 0.18 0.03 0.08 0.01 0.07 -0.11 0.00 0.17 3 6 -0.08 0.18 -0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 4 1 0.00 -0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 5 1 0.15 0.25 0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 6 1 -0.15 0.25 -0.05 0.13 0.03 0.02 -0.16 0.03 0.17 7 1 0.00 -0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 8 8 0.20 0.05 -0.04 0.16 0.00 0.00 0.05 0.01 -0.04 9 8 -0.20 0.05 0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 10 6 -0.07 -0.06 0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 11 1 -0.01 -0.05 0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 12 6 -0.05 0.01 0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 13 1 -0.08 0.02 0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 14 6 0.05 0.01 -0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 15 1 0.08 0.02 -0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 16 6 0.07 -0.06 -0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 17 1 0.01 -0.05 -0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 18 6 0.05 -0.12 -0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 19 6 -0.05 -0.12 0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 20 1 0.02 -0.21 -0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 21 1 0.28 -0.05 -0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 22 1 -0.28 -0.05 0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 23 1 -0.02 -0.21 0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 10 11 12 A A A Frequencies -- 527.5329 549.2883 582.5840 Red. masses -- 3.2825 5.4809 3.8360 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0245 0.0082 1.1328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 2 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 3 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 4 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 5 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 6 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 7 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 8 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 9 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 10 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 11 1 0.04 0.00 -0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 13 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 14 6 -0.23 0.03 0.08 0.07 0.18 0.20 0.12 0.03 -0.02 15 1 -0.52 0.08 0.21 0.04 0.02 0.31 0.28 0.00 -0.09 16 6 0.09 -0.02 -0.05 0.08 0.06 0.16 -0.07 0.03 0.04 17 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 18 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 19 6 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 20 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 21 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 22 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 23 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 13 14 15 A A A Frequencies -- 597.3802 700.9951 744.6211 Red. masses -- 5.4915 1.1697 6.5784 Frc consts -- 1.1546 0.3386 2.1490 IR Inten -- 2.4049 19.8465 1.5322 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 2 6 0.06 0.02 -0.08 0.01 -0.02 0.02 0.11 0.03 0.07 3 6 0.06 -0.02 -0.08 0.01 0.02 0.02 0.11 -0.03 0.07 4 1 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 5 1 0.20 0.01 -0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 6 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 7 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 8 8 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 0.39 -0.01 9 8 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 10 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 11 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 12 6 0.08 0.03 0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 13 1 0.04 -0.22 0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 14 6 0.08 -0.03 0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 15 1 0.04 0.22 0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 16 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 17 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 18 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 19 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 20 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.03 0.06 21 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 22 1 0.08 0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 23 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 16 17 18 A A A Frequencies -- 781.1975 817.5877 818.3795 Red. masses -- 1.1467 1.6042 1.5525 Frc consts -- 0.4123 0.6318 0.6126 IR Inten -- 15.4341 0.8957 26.6601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.12 0.07 -0.03 3 6 -0.01 -0.02 0.00 0.02 0.04 0.01 0.12 0.07 0.03 4 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 0.38 -0.18 -0.33 0.01 0.02 -0.05 0.40 -0.20 -0.48 6 1 0.38 0.18 -0.33 -0.01 0.02 0.05 -0.40 -0.20 0.48 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 8 8 0.00 0.01 0.00 -0.03 -0.04 -0.02 0.01 -0.03 0.01 9 8 0.00 -0.01 0.00 0.03 -0.04 0.02 -0.01 -0.03 -0.01 10 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 0.01 0.00 -0.01 11 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 0.02 0.00 -0.02 12 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 -0.01 0.00 -0.03 13 1 0.27 0.08 -0.09 0.28 0.01 -0.07 -0.14 -0.05 0.00 14 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 0.01 0.00 0.03 15 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 0.14 -0.05 0.00 16 6 -0.01 0.04 0.01 0.03 0.06 -0.02 -0.01 0.00 0.01 17 1 0.12 0.02 -0.03 -0.49 0.14 0.29 -0.02 0.00 0.02 18 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 0.01 19 6 -0.02 0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 -0.01 20 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 0.07 -0.02 0.11 21 1 0.19 0.10 0.02 0.10 -0.02 0.04 -0.06 -0.02 0.00 22 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 0.06 -0.02 0.00 23 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 -0.07 -0.02 -0.11 19 20 21 A A A Frequencies -- 837.6032 849.3912 866.8148 Red. masses -- 1.9906 1.6203 3.8469 Frc consts -- 0.8228 0.6887 1.7030 IR Inten -- 0.6368 1.7935 11.9638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 2 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.20 -0.09 3 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.20 0.09 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 5 1 -0.10 0.06 0.09 -0.17 0.10 0.15 -0.31 0.38 0.16 6 1 -0.10 -0.06 0.09 -0.17 -0.10 0.15 0.31 0.38 -0.16 7 1 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 10 6 -0.01 0.07 -0.05 0.06 -0.06 0.01 -0.01 -0.03 0.00 11 1 -0.17 0.06 -0.12 0.23 -0.04 0.00 -0.21 -0.06 0.11 12 6 -0.02 0.01 -0.06 0.04 -0.01 0.01 0.04 0.01 -0.03 13 1 -0.09 -0.02 -0.05 -0.26 0.01 0.19 -0.14 -0.01 0.05 14 6 -0.02 -0.01 -0.06 0.04 0.01 0.01 -0.04 0.01 0.03 15 1 -0.09 0.02 -0.05 -0.26 -0.01 0.19 0.14 -0.01 -0.05 16 6 -0.01 -0.07 -0.05 0.06 0.06 0.01 0.01 -0.03 0.00 17 1 -0.17 -0.06 -0.12 0.23 0.04 0.00 0.21 -0.06 -0.11 18 6 0.02 0.12 0.13 -0.11 -0.08 -0.02 0.01 0.00 -0.01 19 6 0.02 -0.12 0.13 -0.11 0.08 -0.02 -0.01 0.00 0.01 20 1 0.04 -0.18 -0.22 -0.09 -0.31 -0.29 0.02 0.01 0.04 21 1 0.34 0.41 0.08 0.18 0.16 -0.06 -0.02 0.00 -0.01 22 1 0.34 -0.41 0.08 0.18 -0.16 -0.06 0.02 0.00 0.01 23 1 0.04 0.18 -0.22 -0.09 0.31 -0.29 -0.02 0.01 -0.04 22 23 24 A A A Frequencies -- 925.8587 961.4609 961.7327 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1781 0.7960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 2 6 0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 3 6 -0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 4 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 5 1 -0.05 0.03 0.06 -0.09 0.16 0.12 0.03 -0.01 0.01 6 1 0.05 0.03 -0.06 -0.09 -0.16 0.12 -0.03 0.00 -0.01 7 1 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 0.02 0.00 8 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 9 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 10 6 -0.08 0.13 -0.03 0.08 0.00 -0.01 -0.02 0.10 0.00 11 1 -0.26 0.11 -0.08 -0.40 -0.08 0.35 0.05 0.11 -0.11 12 6 -0.02 -0.04 -0.05 -0.05 0.02 0.01 0.12 -0.04 0.03 13 1 0.10 -0.23 -0.24 0.31 0.09 -0.13 -0.53 -0.12 0.32 14 6 0.02 -0.04 0.05 -0.06 -0.02 0.01 -0.12 -0.04 -0.03 15 1 -0.10 -0.23 0.24 0.31 -0.09 -0.14 0.53 -0.12 -0.32 16 6 0.08 0.13 0.03 0.08 0.00 -0.01 0.01 0.10 0.00 17 1 0.26 0.11 0.08 -0.40 0.08 0.35 -0.04 0.11 0.11 18 6 0.10 -0.04 0.11 -0.02 -0.04 -0.01 -0.07 -0.04 -0.01 19 6 -0.10 -0.04 -0.11 -0.02 0.03 -0.01 0.07 -0.04 0.01 20 1 0.16 -0.21 0.12 0.02 -0.15 -0.01 -0.08 -0.07 -0.11 21 1 0.21 -0.25 0.21 0.01 0.03 -0.03 0.09 -0.06 0.03 22 1 -0.21 -0.25 -0.21 0.01 -0.03 -0.03 -0.09 -0.06 -0.03 23 1 -0.16 -0.21 -0.12 0.02 0.15 -0.01 0.08 -0.07 0.11 25 26 27 A A A Frequencies -- 972.1149 1008.1372 1016.8769 Red. masses -- 3.5433 1.7772 5.8228 Frc consts -- 1.9729 1.0642 3.5475 IR Inten -- 62.0309 6.3548 2.3008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 2 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 3 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 4 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 5 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 6 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 7 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 0.20 8 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 9 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 10 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 11 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 12 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 13 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 14 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 15 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 16 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 17 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 18 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 19 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 20 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 21 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 22 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 23 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 28 29 30 A A A Frequencies -- 1024.9537 1051.8546 1072.3318 Red. masses -- 2.8535 2.0157 1.8904 Frc consts -- 1.7662 1.3140 1.2808 IR Inten -- 4.6127 5.3948 82.6218 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.00 -0.01 0.00 -0.13 0.00 -0.01 2 6 -0.02 0.02 -0.03 0.03 -0.01 0.01 -0.06 0.10 -0.05 3 6 -0.02 -0.02 -0.03 -0.03 -0.01 -0.01 -0.06 -0.10 -0.05 4 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 5 1 -0.05 0.10 0.04 0.01 0.01 0.03 0.27 0.52 0.16 6 1 -0.05 -0.10 0.04 -0.01 0.01 -0.03 0.27 -0.52 0.16 7 1 0.03 0.00 0.01 0.00 0.04 0.00 -0.20 0.00 -0.11 8 8 0.01 0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 9 8 0.01 -0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 10 6 0.04 -0.14 -0.04 -0.08 0.04 0.04 -0.04 -0.01 0.01 11 1 -0.19 -0.16 -0.33 0.12 0.07 -0.08 0.13 0.02 -0.06 12 6 0.01 -0.12 0.13 0.04 -0.02 0.05 0.01 0.03 -0.01 13 1 0.17 -0.11 0.07 0.06 -0.02 0.04 -0.03 0.10 0.05 14 6 0.01 0.12 0.13 -0.04 -0.02 -0.05 0.01 -0.03 -0.01 15 1 0.17 0.11 0.07 -0.06 -0.02 -0.04 -0.03 -0.10 0.05 16 6 0.04 0.14 -0.04 0.08 0.04 -0.04 -0.04 0.01 0.01 17 1 -0.19 0.16 -0.33 -0.12 0.07 0.08 0.13 -0.02 -0.06 18 6 -0.03 0.15 -0.05 0.10 -0.01 -0.14 0.01 0.01 0.01 19 6 -0.03 -0.15 -0.05 -0.10 -0.01 0.14 0.01 -0.01 0.01 20 1 -0.04 0.18 -0.05 0.21 0.05 0.40 -0.05 0.14 -0.04 21 1 -0.18 0.30 -0.14 -0.40 -0.13 -0.19 0.02 -0.05 0.04 22 1 -0.18 -0.30 -0.14 0.40 -0.13 0.19 0.02 0.05 0.04 23 1 -0.04 -0.18 -0.05 -0.21 0.05 -0.40 -0.05 -0.14 -0.04 31 32 33 A A A Frequencies -- 1080.1802 1111.3781 1163.9716 Red. masses -- 3.0191 1.7462 1.5058 Frc consts -- 2.0755 1.2708 1.2020 IR Inten -- 1.4140 4.7881 9.4602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 2 6 0.13 0.00 0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 3 6 -0.13 0.00 -0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 4 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 5 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 6 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 7 1 0.00 0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 8 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 9 8 0.12 0.05 0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 10 6 0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 11 1 0.02 -0.01 0.02 0.19 0.02 0.24 0.01 0.00 0.05 12 6 -0.01 0.00 -0.01 0.00 0.10 -0.04 0.00 0.00 0.00 13 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 14 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 15 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 16 6 -0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 17 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 0.01 0.00 0.05 18 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 19 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 20 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 21 1 0.03 0.03 0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 22 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 23 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 34 35 36 A A A Frequencies -- 1187.6560 1191.3273 1198.8282 Red. masses -- 1.1796 1.1627 1.9762 Frc consts -- 0.9803 0.9723 1.6734 IR Inten -- 65.4843 0.0073 235.4083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 2 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 3 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 4 1 -0.12 0.00 -0.02 0.00 0.01 0.00 0.17 0.00 0.04 5 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 0.37 0.35 0.20 6 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 0.37 -0.35 0.20 7 1 0.03 0.00 0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 8 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 9 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 10 6 0.00 0.00 0.02 0.02 0.04 0.06 -0.01 0.00 0.00 11 1 0.22 0.02 0.34 0.24 0.05 0.49 0.13 0.01 0.19 12 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 13 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 -0.03 -0.21 -0.13 14 6 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 15 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 -0.03 0.21 -0.13 16 6 0.00 0.00 0.02 -0.02 0.04 -0.06 -0.01 0.00 0.00 17 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 0.13 -0.01 0.19 18 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 19 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 -0.04 0.10 -0.02 21 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 -0.05 0.12 -0.05 22 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 -0.05 -0.12 -0.05 23 1 0.03 0.01 0.04 0.04 0.09 0.02 -0.04 -0.10 -0.02 37 38 39 A A A Frequencies -- 1212.5861 1233.9301 1290.5990 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3212 4.8186 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.01 3 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 4 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 5 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 6 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 7 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 8 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 9 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 12 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 13 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 14 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 15 1 0.00 0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 16 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 17 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 -0.01 0.01 18 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 19 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 20 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 21 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.42 0.14 22 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 23 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 40 41 42 A A A Frequencies -- 1305.0017 1324.0222 1370.2927 Red. masses -- 1.2559 1.9314 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5256 9.8557 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 3 6 0.06 -0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 4 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.36 0.46 0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 6 1 -0.36 0.46 -0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 7 1 0.00 -0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 8 8 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 11 1 0.00 0.00 -0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 12 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 13 1 0.00 -0.01 -0.01 0.04 0.14 0.12 0.03 0.23 0.13 14 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 15 1 0.00 -0.01 0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 16 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 17 1 0.00 0.00 0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 18 6 0.00 0.00 -0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 19 6 0.00 0.00 0.01 0.06 0.13 0.05 0.05 0.08 0.05 20 1 -0.02 0.07 -0.03 -0.13 0.27 -0.13 0.13 -0.29 0.13 21 1 0.00 -0.07 0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 22 1 0.00 -0.07 -0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 23 1 0.02 0.06 0.03 -0.13 -0.27 -0.14 -0.13 -0.29 -0.13 43 44 45 A A A Frequencies -- 1405.1409 1459.6230 1461.2438 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5774 IR Inten -- 2.7884 5.4387 58.7352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 2 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 3 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 4 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 5 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 6 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 7 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 8 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 9 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 10 6 -0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 11 1 0.15 0.05 0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 0.09 0.05 13 1 0.06 0.40 0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 14 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 -0.09 0.05 15 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 16 6 0.06 0.04 0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 17 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 18 6 0.06 -0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 19 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 20 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 21 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 22 1 0.11 0.23 0.08 0.01 0.00 0.00 0.02 0.20 0.10 23 1 0.06 0.18 0.09 0.01 0.01 0.01 0.12 0.24 0.05 46 47 48 A A A Frequencies -- 1483.5657 1518.1584 1539.0043 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6952 0.8050 9.8805 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 0.01 0.00 0.01 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 5 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 6 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 7 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 11 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 12 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 13 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 14 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 15 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 16 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 17 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 18 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 19 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 20 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 21 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 22 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 23 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 49 50 51 A A A Frequencies -- 1568.9702 1573.4544 1613.1460 Red. masses -- 2.6904 1.2353 3.8025 Frc consts -- 3.9020 1.8020 5.8300 IR Inten -- 18.6391 1.1871 1.7836 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 3 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 4 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 5 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 6 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 7 1 -0.23 0.00 -0.36 0.38 0.00 0.57 0.00 0.00 0.00 8 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 11 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 12 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.22 13 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 14 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.21 15 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 16 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 17 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 18 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 19 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 20 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 21 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 22 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 23 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 52 53 54 A A A Frequencies -- 2966.7020 3016.5026 3032.3310 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.6925 36.2138 76.4982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.79 0.00 -0.58 0.00 0.00 0.00 0.01 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 18 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 0.03 0.03 0.02 19 6 0.00 0.00 0.00 0.04 -0.03 0.02 0.03 -0.03 0.02 20 1 0.01 0.00 0.00 0.53 0.18 -0.15 -0.49 -0.16 0.14 21 1 0.00 0.00 0.01 -0.09 0.13 0.36 0.10 -0.16 -0.42 22 1 0.00 0.00 0.01 0.09 0.13 -0.36 0.10 0.15 -0.41 23 1 0.01 0.00 0.00 -0.53 0.18 0.15 -0.49 0.16 0.14 55 56 57 A A A Frequencies -- 3033.4220 3058.2883 3111.5027 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2505 IR Inten -- 3.7267 54.7721 40.9621 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 -0.01 0.00 -0.09 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 -0.04 0.01 0.05 -0.04 0.00 0.05 0.00 0.00 0.00 19 6 0.04 0.01 -0.05 -0.04 0.00 0.05 0.00 0.00 0.00 20 1 0.36 0.13 -0.09 0.42 0.15 -0.10 0.00 0.00 0.00 21 1 0.11 -0.20 -0.53 0.10 -0.19 -0.49 0.00 0.00 0.00 22 1 -0.11 -0.21 0.54 0.10 0.19 -0.49 0.00 0.00 0.00 23 1 -0.35 0.13 0.08 0.42 -0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3569 3163.3342 3182.8105 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0082 2.4059 29.6812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 11 1 -0.09 0.62 0.03 -0.09 0.66 0.03 0.04 -0.31 -0.02 12 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.04 13 1 0.13 -0.16 0.24 0.08 -0.10 0.16 0.26 -0.31 0.49 14 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.04 15 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 -0.26 -0.31 -0.49 16 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 17 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 -0.04 -0.31 0.02 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 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 22 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 23 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6427 3240.2286 3259.6111 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2832 0.3589 8.2298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.21 -0.43 0.51 0.20 -0.44 0.51 6 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 12 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.869441806.420971945.93879 X 0.99964 -0.00001 0.02683 Y 0.00001 1.00000 -0.00001 Z -0.02683 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95346 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.9 (Joules/Mol) 121.38789 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 160.05 189.69 233.96 241.28 (Kelvin) 334.60 380.66 562.79 759.00 790.30 838.21 859.50 1008.57 1071.34 1123.97 1176.32 1177.46 1205.12 1222.08 1247.15 1332.10 1383.33 1383.72 1398.65 1450.48 1463.06 1474.68 1513.38 1542.84 1554.14 1599.02 1674.69 1708.77 1714.05 1724.84 1744.64 1775.35 1856.88 1877.60 1904.97 1971.54 2021.68 2100.07 2102.40 2134.52 2184.29 2214.28 2257.40 2263.85 2320.95 4268.42 4340.07 4362.84 4364.41 4400.19 4476.75 4547.04 4551.33 4579.35 4602.13 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158439 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.630 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.098 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.247 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132888D-72 -72.876514 -167.804375 Total V=0 0.126277D+17 16.101323 37.074667 Vib (Bot) 0.279435D-86 -86.553719 -199.297303 Vib (Bot) 1 0.313233D+01 0.495868 1.141778 Vib (Bot) 2 0.184070D+01 0.264983 0.610146 Vib (Bot) 3 0.154559D+01 0.189093 0.435403 Vib (Bot) 4 0.124225D+01 0.094207 0.216921 Vib (Bot) 5 0.120260D+01 0.080121 0.184486 Vib (Bot) 6 0.845961D+00 -0.072649 -0.167282 Vib (Bot) 7 0.732479D+00 -0.135205 -0.311321 Vib (Bot) 8 0.458592D+00 -0.338574 -0.779595 Vib (Bot) 9 0.303860D+00 -0.517326 -1.191188 Vib (Bot) 10 0.285897D+00 -0.543791 -1.252125 Vib (Bot) 11 0.260885D+00 -0.583550 -1.343674 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383774 Vib (V=0) 0.265533D+03 2.424118 5.581738 Vib (V=0) 1 0.367199D+01 0.564901 1.300733 Vib (V=0) 2 0.240740D+01 0.381548 0.878548 Vib (V=0) 3 0.212445D+01 0.327246 0.753513 Vib (V=0) 4 0.183909D+01 0.264604 0.609273 Vib (V=0) 5 0.180240D+01 0.255851 0.589120 Vib (V=0) 6 0.148268D+01 0.171046 0.393848 Vib (V=0) 7 0.138686D+01 0.142033 0.327044 Vib (V=0) 8 0.117846D+01 0.071314 0.164208 Vib (V=0) 9 0.108509D+01 0.035466 0.081663 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026929 0.062006 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645098D+06 5.809626 13.377158 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009470 -0.000014064 0.000000118 2 6 -0.000004735 -0.000004477 0.000006456 3 6 -0.000001983 -0.000003632 0.000003180 4 1 0.000001040 0.000001095 0.000000859 5 1 -0.000005323 0.000000722 -0.000002490 6 1 0.000000292 0.000001247 0.000001983 7 1 0.000000057 -0.000004370 0.000002522 8 8 -0.000002984 0.000010532 -0.000003586 9 8 0.000003087 0.000014028 -0.000002093 10 6 -0.000000719 -0.000000826 0.000001590 11 1 -0.000000602 0.000000002 -0.000001997 12 6 -0.000000909 -0.000001542 -0.000000790 13 1 0.000001211 0.000000111 0.000000098 14 6 0.000005563 0.000001100 0.000003828 15 1 0.000000586 0.000000489 -0.000000205 16 6 -0.000000645 0.000001385 -0.000003599 17 1 0.000001702 -0.000000313 0.000000778 18 6 -0.000000076 0.000002654 0.000001614 19 6 -0.000002280 -0.000004229 -0.000002291 20 1 -0.000000340 0.000001193 -0.000002309 21 1 -0.000001334 -0.000000061 -0.000000937 22 1 -0.000000893 -0.000000819 -0.000001275 23 1 -0.000000186 -0.000000227 -0.000001454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014064 RMS 0.000003699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012814 RMS 0.000001933 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 --- -0.03049 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09060 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19477 Eigenvalues --- 0.24540 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32974 0.33210 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40582 Eigenvalues --- 0.42544 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 -0.56944 -0.56943 0.17309 -0.17306 -0.15256 D17 D61 D45 D68 D52 1 0.15254 0.12041 -0.12040 -0.11464 0.11463 Angle between quadratic step and forces= 79.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015308 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R2 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R3 2.68444 -0.00001 0.00000 -0.00004 -0.00004 2.68440 R4 2.68435 0.00001 0.00000 0.00004 0.00004 2.68440 R5 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63216 -0.00001 0.00000 -0.00004 -0.00004 2.63212 R8 4.34812 0.00000 0.00000 0.00021 0.00021 4.34833 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R11 4.34846 0.00000 0.00000 -0.00014 -0.00014 4.34832 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R21 2.94354 0.00000 0.00000 0.00002 0.00002 2.94355 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93005 A2 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A3 1.91222 0.00000 0.00000 -0.00001 -0.00001 1.91220 A4 1.91797 -0.00001 0.00000 -0.00002 -0.00002 1.91795 A5 1.91794 0.00000 0.00000 0.00000 0.00000 1.91795 A6 1.87257 0.00001 0.00000 0.00003 0.00003 1.87260 A7 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22089 A8 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A9 1.86841 0.00000 0.00000 -0.00003 -0.00003 1.86838 A10 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A11 1.54604 0.00000 0.00000 0.00001 0.00001 1.54605 A12 1.78477 0.00000 0.00000 0.00006 0.00006 1.78483 A13 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A14 1.90152 0.00000 0.00000 0.00003 0.00003 1.90156 A15 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A16 2.03268 0.00000 0.00000 -0.00004 -0.00004 2.03264 A17 1.54604 0.00000 0.00000 0.00001 0.00001 1.54605 A18 1.78486 0.00000 0.00000 -0.00002 -0.00002 1.78483 A19 1.84717 0.00000 0.00000 0.00004 0.00004 1.84721 A20 1.84722 -0.00001 0.00000 0.00000 0.00000 1.84721 A21 1.73634 0.00000 0.00000 -0.00008 -0.00008 1.73626 A22 1.69842 0.00000 0.00000 0.00007 0.00007 1.69849 A23 1.64391 0.00000 0.00000 0.00003 0.00003 1.64394 A24 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A25 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A26 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A27 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A28 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A29 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A30 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A31 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A32 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A33 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A34 1.73619 0.00000 0.00000 0.00007 0.00007 1.73626 A35 1.64400 0.00000 0.00000 -0.00007 -0.00007 1.64393 A36 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A37 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A38 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A39 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A40 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A41 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A42 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A43 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A44 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A45 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A46 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A47 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A48 1.93665 0.00000 0.00000 0.00001 0.00001 1.93667 A49 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A50 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 D1 -2.37624 0.00000 0.00000 0.00020 0.00020 -2.37604 D2 1.78302 0.00000 0.00000 0.00023 0.00023 1.78325 D3 -0.30165 0.00000 0.00000 0.00021 0.00021 -0.30144 D4 2.37632 0.00000 0.00000 -0.00028 -0.00028 2.37603 D5 -1.78294 0.00000 0.00000 -0.00031 -0.00031 -1.78325 D6 0.30175 0.00000 0.00000 -0.00031 -0.00031 0.30144 D7 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D8 2.59258 0.00000 0.00000 -0.00019 -0.00019 2.59240 D9 -1.77266 0.00000 0.00000 -0.00019 -0.00019 -1.77285 D10 -2.59228 0.00000 0.00000 -0.00012 -0.00012 -2.59239 D11 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D12 1.91809 0.00000 0.00000 -0.00015 -0.00015 1.91794 D13 1.77302 0.00000 0.00000 -0.00017 -0.00017 1.77285 D14 -1.91774 0.00000 0.00000 -0.00020 -0.00020 -1.91794 D15 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D16 0.18721 0.00000 0.00000 -0.00004 -0.00004 0.18717 D17 -2.47174 0.00000 0.00000 -0.00001 -0.00001 -2.47174 D18 2.16070 0.00000 0.00000 -0.00005 -0.00005 2.16065 D19 0.99635 0.00000 0.00000 0.00016 0.00016 0.99651 D20 3.11050 0.00000 0.00000 0.00016 0.00016 3.11066 D21 -1.12721 0.00000 0.00000 0.00015 0.00015 -1.12706 D22 -3.04002 0.00000 0.00000 0.00015 0.00015 -3.03987 D23 -0.92587 0.00000 0.00000 0.00015 0.00015 -0.92572 D24 1.11961 0.00000 0.00000 0.00014 0.00014 1.11975 D25 -1.00160 0.00000 0.00000 0.00015 0.00015 -1.00145 D26 1.11255 0.00000 0.00000 0.00015 0.00015 1.11270 D27 -3.12515 0.00000 0.00000 0.00014 0.00014 -3.12502 D28 -0.18745 0.00000 0.00000 0.00028 0.00028 -0.18717 D29 2.47148 0.00000 0.00000 0.00026 0.00026 2.47174 D30 -2.16091 0.00000 0.00000 0.00026 0.00026 -2.16065 D31 -3.11082 0.00000 0.00000 0.00016 0.00016 -3.11066 D32 -0.99669 0.00000 0.00000 0.00018 0.00018 -0.99651 D33 1.12689 0.00000 0.00000 0.00017 0.00017 1.12706 D34 0.92556 0.00000 0.00000 0.00016 0.00016 0.92572 D35 3.03969 0.00000 0.00000 0.00018 0.00018 3.03987 D36 -1.11992 0.00000 0.00000 0.00017 0.00017 -1.11975 D37 -1.11290 0.00000 0.00000 0.00020 0.00020 -1.11270 D38 1.00123 0.00000 0.00000 0.00021 0.00021 1.00145 D39 3.12481 0.00000 0.00000 0.00020 0.00020 3.12502 D40 -1.73973 0.00000 0.00000 0.00004 0.00004 -1.73970 D41 1.15228 0.00000 0.00000 0.00006 0.00006 1.15234 D42 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D43 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D44 2.81022 0.00000 0.00000 -0.00004 -0.00004 2.81018 D45 -0.58095 0.00000 0.00000 -0.00001 -0.00001 -0.58096 D46 -1.21353 0.00000 0.00000 0.00011 0.00011 -1.21342 D47 2.96110 0.00000 0.00000 0.00010 0.00010 2.96120 D48 0.96143 0.00000 0.00000 0.00010 0.00010 0.96153 D49 -3.00552 0.00000 0.00000 0.00018 0.00018 -3.00534 D50 1.16911 0.00000 0.00000 0.00017 0.00017 1.16928 D51 -0.83056 0.00000 0.00000 0.00017 0.00017 -0.83039 D52 0.55027 0.00000 0.00000 0.00021 0.00021 0.55048 D53 -1.55828 0.00000 0.00000 0.00020 0.00020 -1.55809 D54 2.72523 0.00000 0.00000 0.00019 0.00019 2.72543 D55 -2.89294 0.00000 0.00000 -0.00004 -0.00004 -2.89298 D56 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 2.89305 0.00000 0.00000 -0.00006 -0.00006 2.89298 D59 -1.15243 0.00000 0.00000 0.00009 0.00009 -1.15234 D60 -2.98726 0.00000 0.00000 0.00002 0.00002 -2.98724 D61 0.58096 0.00000 0.00000 0.00000 0.00000 0.58096 D62 1.73966 0.00000 0.00000 0.00004 0.00004 1.73970 D63 -0.09517 0.00000 0.00000 -0.00003 -0.00003 -0.09520 D64 -2.81013 0.00000 0.00000 -0.00005 -0.00005 -2.81018 D65 1.21329 0.00000 0.00000 0.00014 0.00014 1.21342 D66 -0.96165 0.00000 0.00000 0.00013 0.00013 -0.96153 D67 -2.96133 0.00000 0.00000 0.00013 0.00013 -2.96120 D68 -0.55068 0.00000 0.00000 0.00020 0.00020 -0.55048 D69 -2.72562 0.00000 0.00000 0.00019 0.00019 -2.72542 D70 1.55789 0.00000 0.00000 0.00020 0.00020 1.55809 D71 3.00516 0.00000 0.00000 0.00018 0.00018 3.00534 D72 0.83022 0.00000 0.00000 0.00017 0.00017 0.83039 D73 -1.16946 0.00000 0.00000 0.00017 0.00017 -1.16928 D74 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D75 2.16760 0.00000 0.00000 -0.00028 -0.00028 2.16732 D76 -2.09703 0.00000 0.00000 -0.00029 -0.00029 -2.09732 D77 2.09760 0.00000 0.00000 -0.00028 -0.00028 2.09732 D78 -2.01827 0.00000 0.00000 -0.00028 -0.00028 -2.01855 D79 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D80 -2.16704 0.00000 0.00000 -0.00028 -0.00028 -2.16732 D81 0.00027 0.00000 0.00000 -0.00028 -0.00028 0.00000 D82 2.01883 0.00000 0.00000 -0.00028 -0.00028 2.01855 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000611 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-3.621047D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,16) 2.3009 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,9) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,10) 2.3011 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0889 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,18) 1.5146 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0871 -DE/DX = 0.0 ! ! R16 R(12,14) 1.4114 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0871 -DE/DX = 0.0 ! ! R18 R(14,16) 1.3828 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0889 -DE/DX = 0.0 ! ! R20 R(16,19) 1.5146 -DE/DX = 0.0 ! ! R21 R(18,19) 1.5577 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0987 -DE/DX = 0.0 ! ! R23 R(18,21) 1.0983 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0983 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5845 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.5603 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.5619 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8914 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8901 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2906 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2478 -DE/DX = 0.0 ! ! A8 A(3,2,8) 108.9515 -DE/DX = 0.0 ! ! A9 A(3,2,16) 107.0519 -DE/DX = 0.0 ! ! A10 A(5,2,8) 116.4621 -DE/DX = 0.0 ! ! A11 A(5,2,16) 88.5815 -DE/DX = 0.0 ! ! A12 A(8,2,16) 102.26 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.248 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.9492 -DE/DX = 0.0 ! ! A15 A(2,3,10) 107.0491 -DE/DX = 0.0 ! ! A16 A(6,3,9) 116.4638 -DE/DX = 0.0 ! ! A17 A(6,3,10) 88.5815 -DE/DX = 0.0 ! ! A18 A(9,3,10) 102.2647 -DE/DX = 0.0 ! ! A19 A(1,8,2) 105.8351 -DE/DX = 0.0 ! ! A20 A(1,9,3) 105.8377 -DE/DX = 0.0 ! ! A21 A(3,10,11) 99.4849 -DE/DX = 0.0 ! ! A22 A(3,10,12) 97.3121 -DE/DX = 0.0 ! ! A23 A(3,10,18) 94.1891 -DE/DX = 0.0 ! ! A24 A(11,10,12) 118.9997 -DE/DX = 0.0 ! ! A25 A(11,10,18) 115.9484 -DE/DX = 0.0 ! ! A26 A(12,10,18) 120.6705 -DE/DX = 0.0 ! ! A27 A(10,12,13) 120.1304 -DE/DX = 0.0 ! ! A28 A(10,12,14) 118.5416 -DE/DX = 0.0 ! ! A29 A(13,12,14) 119.7619 -DE/DX = 0.0 ! ! A30 A(12,14,15) 119.7625 -DE/DX = 0.0 ! ! A31 A(12,14,16) 118.5409 -DE/DX = 0.0 ! ! A32 A(15,14,16) 120.1314 -DE/DX = 0.0 ! ! A33 A(2,16,14) 97.3179 -DE/DX = 0.0 ! ! A34 A(2,16,17) 99.4764 -DE/DX = 0.0 ! ! A35 A(2,16,19) 94.1943 -DE/DX = 0.0 ! ! A36 A(14,16,17) 119.0011 -DE/DX = 0.0 ! ! A37 A(14,16,19) 120.6672 -DE/DX = 0.0 ! ! A38 A(17,16,19) 115.9492 -DE/DX = 0.0 ! ! A39 A(10,18,19) 112.8253 -DE/DX = 0.0 ! ! A40 A(10,18,20) 108.0583 -DE/DX = 0.0 ! ! A41 A(10,18,21) 110.1647 -DE/DX = 0.0 ! ! A42 A(19,18,20) 109.1834 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.9636 -DE/DX = 0.0 ! ! A44 A(20,18,21) 105.3237 -DE/DX = 0.0 ! ! A45 A(16,19,18) 112.8258 -DE/DX = 0.0 ! ! A46 A(16,19,22) 110.165 -DE/DX = 0.0 ! ! A47 A(16,19,23) 108.0576 -DE/DX = 0.0 ! ! A48 A(18,19,22) 110.9621 -DE/DX = 0.0 ! ! A49 A(18,19,23) 109.1844 -DE/DX = 0.0 ! ! A50 A(22,19,23) 105.3242 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -136.1485 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 102.1595 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -17.2834 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 136.153 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -102.1549 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) 17.2889 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0091 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 148.5441 -DE/DX = 0.0 ! ! D9 D(5,2,3,10) -101.566 -DE/DX = 0.0 ! ! D10 D(8,2,3,6) -148.5266 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) 0.0084 -DE/DX = 0.0 ! ! D12 D(8,2,3,10) 109.8983 -DE/DX = 0.0 ! ! D13 D(16,2,3,6) 101.5864 -DE/DX = 0.0 ! ! D14 D(16,2,3,9) -109.8786 -DE/DX = 0.0 ! ! D15 D(16,2,3,10) 0.0114 -DE/DX = 0.0 ! ! D16 D(3,2,8,1) 10.7263 -DE/DX = 0.0 ! ! D17 D(5,2,8,1) -141.62 -DE/DX = 0.0 ! ! D18 D(16,2,8,1) 123.799 -DE/DX = 0.0 ! ! D19 D(3,2,16,14) 57.0867 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) 178.2183 -DE/DX = 0.0 ! ! D21 D(3,2,16,19) -64.5841 -DE/DX = 0.0 ! ! D22 D(5,2,16,14) -174.1801 -DE/DX = 0.0 ! ! D23 D(5,2,16,17) -53.0485 -DE/DX = 0.0 ! ! D24 D(5,2,16,19) 64.1491 -DE/DX = 0.0 ! ! D25 D(8,2,16,14) -57.3874 -DE/DX = 0.0 ! ! D26 D(8,2,16,17) 63.7442 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -179.0582 -DE/DX = 0.0 ! ! D28 D(2,3,9,1) -10.7401 -DE/DX = 0.0 ! ! D29 D(6,3,9,1) 141.6053 -DE/DX = 0.0 ! ! D30 D(10,3,9,1) -123.8109 -DE/DX = 0.0 ! ! D31 D(2,3,10,11) -178.2368 -DE/DX = 0.0 ! ! D32 D(2,3,10,12) -57.106 -DE/DX = 0.0 ! ! D33 D(2,3,10,18) 64.5662 -DE/DX = 0.0 ! ! D34 D(6,3,10,11) 53.0305 -DE/DX = 0.0 ! ! D35 D(6,3,10,12) 174.1613 -DE/DX = 0.0 ! ! D36 D(6,3,10,18) -64.1665 -DE/DX = 0.0 ! ! D37 D(9,3,10,11) -63.7643 -DE/DX = 0.0 ! ! D38 D(9,3,10,12) 57.3665 -DE/DX = 0.0 ! ! D39 D(9,3,10,18) 179.0386 -DE/DX = 0.0 ! ! D40 D(3,10,12,13) -99.6793 -DE/DX = 0.0 ! ! D41 D(3,10,12,14) 66.0208 -DE/DX = 0.0 ! ! D42 D(11,10,12,13) 5.455 -DE/DX = 0.0 ! ! D43 D(11,10,12,14) 171.1552 -DE/DX = 0.0 ! ! D44 D(18,10,12,13) 161.0137 -DE/DX = 0.0 ! ! D45 D(18,10,12,14) -33.2862 -DE/DX = 0.0 ! ! D46 D(3,10,18,19) -69.5303 -DE/DX = 0.0 ! ! D47 D(3,10,18,20) 169.6586 -DE/DX = 0.0 ! ! D48 D(3,10,18,21) 55.086 -DE/DX = 0.0 ! ! D49 D(11,10,18,19) -172.2039 -DE/DX = 0.0 ! ! D50 D(11,10,18,20) 66.9851 -DE/DX = 0.0 ! ! D51 D(11,10,18,21) -47.5876 -DE/DX = 0.0 ! ! D52 D(12,10,18,19) 31.528 -DE/DX = 0.0 ! ! D53 D(12,10,18,20) -89.283 -DE/DX = 0.0 ! ! D54 D(12,10,18,21) 156.1443 -DE/DX = 0.0 ! ! D55 D(10,12,14,15) -165.7534 -DE/DX = 0.0 ! ! D56 D(10,12,14,16) 0.0053 -DE/DX = 0.0 ! ! D57 D(13,12,14,15) 0.0008 -DE/DX = 0.0 ! ! D58 D(13,12,14,16) 165.7594 -DE/DX = 0.0 ! ! D59 D(12,14,16,2) -66.0295 -DE/DX = 0.0 ! ! D60 D(12,14,16,17) -171.1577 -DE/DX = 0.0 ! ! D61 D(12,14,16,19) 33.2866 -DE/DX = 0.0 ! ! D62 D(15,14,16,2) 99.6751 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) -5.453 -DE/DX = 0.0 ! ! D64 D(15,14,16,19) -161.0088 -DE/DX = 0.0 ! ! D65 D(2,16,19,18) 69.5162 -DE/DX = 0.0 ! ! D66 D(2,16,19,22) -55.0987 -DE/DX = 0.0 ! ! D67 D(2,16,19,23) -169.6716 -DE/DX = 0.0 ! ! D68 D(14,16,19,18) -31.5516 -DE/DX = 0.0 ! ! D69 D(14,16,19,22) -156.1664 -DE/DX = 0.0 ! ! D70 D(14,16,19,23) 89.2606 -DE/DX = 0.0 ! ! D71 D(17,16,19,18) 172.183 -DE/DX = 0.0 ! ! D72 D(17,16,19,22) 47.5681 -DE/DX = 0.0 ! ! D73 D(17,16,19,23) -67.0049 -DE/DX = 0.0 ! ! D74 D(10,18,19,16) 0.0162 -DE/DX = 0.0 ! ! D75 D(10,18,19,22) 124.1942 -DE/DX = 0.0 ! ! D76 D(10,18,19,23) -120.1512 -DE/DX = 0.0 ! ! D77 D(20,18,19,16) 120.1833 -DE/DX = 0.0 ! ! D78 D(20,18,19,22) -115.6386 -DE/DX = 0.0 ! ! D79 D(20,18,19,23) 0.016 -DE/DX = 0.0 ! ! D80 D(21,18,19,16) -124.1624 -DE/DX = 0.0 ! ! D81 D(21,18,19,22) 0.0157 -DE/DX = 0.0 ! ! 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DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 17 minutes 49.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 22:47:32 2017.