Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6332. 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 07-Feb-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %chk=\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 2 TS opt_freq TS B3 endo.chk %rwf=exercise 2 TS opt_freq TS B3 endo.rwf Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=1,24=100,25=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=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60041 -0.70421 1.45245 C -0.60012 0.70372 1.45262 C -0.99023 1.35662 0.29111 C -2.08098 0.77154 -0.57398 C -2.08104 -0.77102 -0.57443 C -0.99077 -1.35671 0.29083 H -0.13874 -1.24983 2.27013 H -0.1382 1.24896 2.27039 H -0.83572 2.43001 0.18919 H -3.0544 1.13709 -0.18183 H -2.01827 -1.15643 -1.60887 H -0.8365 -2.43008 0.18856 H -3.05469 -1.13672 -0.18299 H -2.01871 1.15756 -1.60823 C 2.40396 -0.00003 0.32807 C 0.62245 -0.69967 -0.95588 C 0.62235 0.6997 -0.95573 H 2.23768 -0.00009 1.41326 H 3.4495 -0.00002 -0.00449 H 0.29503 -1.41437 -1.68649 H 0.29514 1.41437 -1.6865 O 1.74917 1.16424 -0.24386 O 1.74915 -1.16426 -0.24395 Add virtual bond connecting atoms C16 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1416 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1113 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1057 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1421 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3994 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0433 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1473 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8882 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0412 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1486 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8889 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.001 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1221 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.5411 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5098 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 95.2506 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 98.1051 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8072 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6432 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 111.0944 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.2088 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.4171 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3419 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8088 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.4162 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2085 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 111.0928 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6448 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3413 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0085 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1244 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.5308 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5101 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 95.2381 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 98.1033 calculate D2E/DX2 analytically ! ! A31 A(18,15,19) 116.3554 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.7149 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.7128 calculate D2E/DX2 analytically ! ! A34 A(19,15,22) 108.0664 calculate D2E/DX2 analytically ! ! A35 A(19,15,23) 108.0663 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4975 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 107.8552 calculate D2E/DX2 analytically ! ! A38 A(6,16,20) 87.8326 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 101.9261 calculate D2E/DX2 analytically ! ! A40 A(17,16,20) 131.7588 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2183 calculate D2E/DX2 analytically ! ! A42 A(20,16,23) 111.5747 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.8698 calculate D2E/DX2 analytically ! ! A44 A(3,17,21) 87.8558 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 101.9197 calculate D2E/DX2 analytically ! ! A46 A(16,17,21) 131.7472 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2151 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 111.5705 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1304 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1308 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0009 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.1137 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.1166 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.4297 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.0484 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 65.0972 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 155.539 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.0171 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -103.9342 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.4422 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.063 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -65.1038 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -155.5275 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.0327 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 103.9265 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.7413 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 86.8079 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -158.3407 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 169.6818 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -69.769 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 45.0824 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 68.1022 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -171.3487 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -56.4972 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 57.247 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,21) -169.2798 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) -57.6808 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -63.9959 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,21) 69.4773 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) -178.9238 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 179.2648 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,21) -47.262 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) 64.337 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0273 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -124.9401 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 119.6795 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.622 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 115.4107 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 0.0302 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 124.9963 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 0.0289 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -115.3516 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 33.6983 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -169.6984 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) -68.1271 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 158.2965 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) -45.1002 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) 56.4711 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) -86.8526 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) 69.7506 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) 171.322 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) -57.2673 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,20) 169.2601 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) 57.6615 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) 63.9788 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,20) -69.4938 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) 178.9076 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) -179.2845 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,20) 47.2429 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) -64.3557 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) -108.2262 calculate D2E/DX2 analytically ! ! D63 D(19,15,22,17) 124.6502 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 8.7494 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) 108.2337 calculate D2E/DX2 analytically ! ! D66 D(19,15,23,16) -124.6442 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -8.7433 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) 0.0122 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,21) -103.582 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) 110.0222 calculate D2E/DX2 analytically ! ! D71 D(20,16,17,3) 103.5646 calculate D2E/DX2 analytically ! ! D72 D(20,16,17,21) -0.0296 calculate D2E/DX2 analytically ! ! D73 D(20,16,17,22) -146.4254 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) -109.9996 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,21) 146.4062 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0104 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) -108.4015 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 5.521 calculate D2E/DX2 analytically ! ! D79 D(20,16,23,15) 159.1943 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) 108.3971 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -5.5375 calculate D2E/DX2 analytically ! ! D82 D(21,17,22,15) -159.1767 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 -0.600414 -0.704209 1.452453 2 6 0 -0.600117 0.703715 1.452619 3 6 0 -0.990231 1.356619 0.291106 4 6 0 -2.080980 0.771543 -0.573982 5 6 0 -2.081037 -0.771020 -0.574425 6 6 0 -0.990770 -1.356706 0.290825 7 1 0 -0.138742 -1.249828 2.270129 8 1 0 -0.138195 1.248964 2.270393 9 1 0 -0.835718 2.430006 0.189190 10 1 0 -3.054400 1.137093 -0.181825 11 1 0 -2.018269 -1.156432 -1.608868 12 1 0 -0.836499 -2.430080 0.188560 13 1 0 -3.054692 -1.136718 -0.182991 14 1 0 -2.018706 1.157559 -1.608226 15 6 0 2.403956 -0.000027 0.328067 16 6 0 0.622454 -0.699666 -0.955881 17 6 0 0.622354 0.699701 -0.955727 18 1 0 2.237685 -0.000089 1.413259 19 1 0 3.449495 -0.000024 -0.004490 20 1 0 0.295027 -1.414371 -1.686493 21 1 0 0.295136 1.414374 -1.686500 22 8 0 1.749174 1.164243 -0.243858 23 8 0 1.749149 -1.164263 -0.243950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407924 0.000000 3 C 2.397435 1.388375 0.000000 4 C 2.911419 2.510910 1.510107 0.000000 5 C 2.510964 2.911507 2.542803 1.542563 0.000000 6 C 1.388348 2.397438 2.713325 2.542812 1.510089 7 H 1.086018 2.167376 3.381587 3.993394 3.477536 8 H 2.167385 1.086012 2.157575 3.477472 3.993490 9 H 3.387404 2.152171 1.089229 2.209889 3.518593 10 H 3.476105 2.980391 2.129002 1.111288 2.177720 11 H 3.403896 3.852792 3.313939 2.189066 1.105692 12 H 2.152160 3.387387 3.791205 3.518607 2.209864 13 H 2.980809 3.476687 3.271620 2.177716 1.111287 14 H 3.852984 3.403989 2.169066 1.105688 2.189074 15 C 3.284259 3.283950 3.655456 4.639360 4.639406 16 C 2.701018 3.043851 2.895520 3.101428 2.731202 17 C 3.043921 2.700848 2.141627 2.731100 3.101086 18 H 2.924402 2.924040 3.676864 4.816161 4.816283 19 H 4.361229 4.360937 4.651776 5.613002 5.613025 20 H 3.340528 3.891220 3.638842 3.414866 2.701162 21 H 3.891456 3.340746 2.359328 2.701269 3.414507 22 O 3.448064 2.934159 2.797773 3.864360 4.304072 23 O 2.934260 3.447715 3.761028 4.304202 3.864476 6 7 8 9 10 6 C 0.000000 7 H 2.157549 0.000000 8 H 3.381581 2.498792 0.000000 9 H 3.791248 4.284537 2.492550 0.000000 10 H 3.271238 4.495613 3.811842 2.594576 0.000000 11 H 2.169031 4.311376 4.936524 4.182580 2.893143 12 H 1.089215 2.492547 4.284510 4.860086 4.216751 13 H 2.129007 3.812264 4.496279 4.217094 2.273811 14 H 3.314299 4.936741 4.311422 2.499857 1.762867 15 C 3.655972 3.434956 3.434405 4.052140 5.598811 16 C 2.142071 3.359946 3.845073 3.637623 4.182356 17 C 2.895664 3.845267 3.359758 2.535895 3.782692 18 H 3.677389 2.818418 2.817733 4.104816 5.643017 19 H 4.652284 4.428470 4.427932 4.930072 6.604932 20 H 2.359319 3.983728 4.789361 4.424478 4.471315 21 H 3.638991 4.789691 3.983985 2.414239 3.682434 22 O 3.761431 3.963849 3.144964 2.910559 4.804051 23 O 2.798245 3.145162 3.963288 4.448361 5.326742 11 12 13 14 15 11 H 0.000000 12 H 2.499901 0.000000 13 H 1.762863 2.594459 0.000000 14 H 2.313991 4.182966 2.892796 0.000000 15 C 4.964379 4.052798 5.599115 4.964794 0.000000 16 C 2.758341 2.536261 3.782826 3.294020 2.304727 17 C 3.293131 3.637743 4.182131 2.758729 2.304746 18 H 5.346356 4.105527 5.643509 5.346624 1.097856 19 H 5.814443 4.930739 6.605179 5.814911 1.097154 20 H 2.328926 2.414092 3.682150 3.460392 3.241358 21 H 3.459323 4.424508 4.471013 2.329366 3.241316 22 O 4.630595 4.448803 5.326843 4.007301 1.453053 23 O 4.007056 2.911174 4.804307 4.631289 1.453073 16 17 18 19 20 16 C 0.000000 17 C 1.399367 0.000000 18 H 2.951475 2.951456 0.000000 19 H 3.063789 3.063853 1.865073 0.000000 20 H 1.073222 2.260633 3.922063 3.844500 0.000000 21 H 2.260554 1.073247 3.922080 3.844432 2.828745 22 O 2.291426 1.411482 2.083350 2.074586 3.293173 23 O 1.411431 2.291431 2.083341 2.074601 2.063481 21 22 23 21 H 0.000000 22 O 2.063494 0.000000 23 O 3.293095 2.328506 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 0.600414 0.704209 1.452453 2 6 0 0.600117 -0.703715 1.452619 3 6 0 0.990231 -1.356619 0.291106 4 6 0 2.080980 -0.771543 -0.573982 5 6 0 2.081037 0.771020 -0.574425 6 6 0 0.990770 1.356706 0.290825 7 1 0 0.138742 1.249828 2.270129 8 1 0 0.138195 -1.248964 2.270393 9 1 0 0.835718 -2.430006 0.189190 10 1 0 3.054400 -1.137093 -0.181825 11 1 0 2.018269 1.156432 -1.608868 12 1 0 0.836499 2.430080 0.188560 13 1 0 3.054692 1.136718 -0.182991 14 1 0 2.018706 -1.157559 -1.608226 15 6 0 -2.403956 0.000027 0.328067 16 6 0 -0.622454 0.699666 -0.955881 17 6 0 -0.622354 -0.699701 -0.955727 18 1 0 -2.237685 0.000089 1.413259 19 1 0 -3.449495 0.000024 -0.004490 20 1 0 -0.295027 1.414371 -1.686493 21 1 0 -0.295136 -1.414374 -1.686500 22 8 0 -1.749174 -1.164243 -0.243858 23 8 0 -1.749149 1.164263 -0.243950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533886 1.0814882 0.9943338 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134617796477 1.330762129437 2.744738298706 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.134617796477 1.330762129437 2.744738298706 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.134617796477 1.330762129437 2.744738298706 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134617796477 1.330762129437 2.744738298706 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.134056823102 -1.329828646538 2.745051993244 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.134056823102 -1.329828646538 2.745051993244 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.134056823102 -1.329828646538 2.745051993244 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.134056823102 -1.329828646538 2.745051993244 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.871265571367 -2.563638321326 0.550110523458 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.871265571367 -2.563638321326 0.550110523458 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.871265571367 -2.563638321326 0.550110523458 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.871265571367 -2.563638321326 0.550110523458 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.932482346688 -1.458004701131 -1.084668877388 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.932482346688 -1.458004701131 -1.084668877388 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.932482346688 -1.458004701131 -1.084668877388 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.932482346688 -1.458004701131 -1.084668877388 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.932589759465 1.457016911603 -1.085506026065 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.932589759465 1.457016911603 -1.085506026065 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.932589759465 1.457016911603 -1.085506026065 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.932589759465 1.457016911603 -1.085506026065 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.872283603225 2.563802838292 0.549579510415 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.872283603225 2.563802838292 0.549579510415 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.872283603225 2.563802838292 0.549579510415 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.872283603225 2.563802838292 0.549579510415 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.262184046573 2.361832522067 4.289922004140 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.262184046573 2.361832522067 4.289922004140 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.261150854958 -2.360200021085 4.290420891839 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.261150854958 -2.360200021085 4.290420891839 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.579278527272 -4.592045816137 0.357517194899 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.579278527272 -4.592045816137 0.357517194899 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.771979630436 -2.148793898678 -0.343599546294 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.771979630436 -2.148793898678 -0.343599546294 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.813975354198 2.185340027657 -3.040319996145 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.813975354198 2.185340027657 -3.040319996145 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.580753453106 4.592185706288 0.356326667435 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.580753453106 4.592185706288 0.356326667435 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.772530985877 2.148086169322 -0.345802966965 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.772530985877 2.148086169322 -0.345802966965 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.814801616965 -2.187469236219 -3.039106791968 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.814801616965 -2.187469236219 -3.039106791968 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.542818567694 0.000050414296 0.619956691056 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.542818567694 0.000050414296 0.619956691056 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.542818567694 0.000050414296 0.619956691056 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.542818567694 0.000050414296 0.619956691056 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.176267819304 1.322176864513 -1.806353397811 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.176267819304 1.322176864513 -1.806353397811 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.176267819304 1.322176864513 -1.806353397811 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.176267819304 1.322176864513 -1.806353397811 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.176078573078 -1.322243524866 -1.806062379986 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.176078573078 -1.322243524866 -1.806062379986 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.176078573078 -1.322243524866 -1.806062379986 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.176078573078 -1.322243524866 -1.806062379986 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.228611913865 0.000167609827 2.670672372654 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.228611913865 0.000167609827 2.670672372654 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -6.518600938945 0.000044540687 -0.008484962518 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -6.518600938945 0.000044540687 -0.008484962518 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.557520600536 2.672773644337 -3.187009987210 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.557520600536 2.672773644337 -3.187009987210 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -0.557726027590 -2.672779705454 -3.187023215293 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -0.557726027590 -2.672779705454 -3.187023215293 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.305459683306 -2.200100902412 -0.460824927495 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.305459683306 -2.200100902412 -0.460824927495 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.305459683306 -2.200100902412 -0.460824927495 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.305459683306 -2.200100902412 -0.460824927495 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.305412895437 2.200137736374 -0.460998782299 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.305412895437 2.200137736374 -0.460998782299 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.305412895437 2.200137736374 -0.460998782299 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.305412895437 2.200137736374 -0.460998782299 0.8000000000D+00 0.1000000000D+01 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 658.6129423492 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= 9.75D-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) = -500.485120779 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= 1.21D-01 1.18D-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= 2.15D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.70D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 391 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 -- -19.16391 -19.16389 -10.28646 -10.24269 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27335 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00594 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14144 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30903 0.31326 0.32775 0.36081 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47746 0.49765 0.50622 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64148 0.65226 0.65948 Alpha virt. eigenvalues -- 0.68822 0.70221 0.72661 0.74490 0.77439 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81625 0.83723 0.83794 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90782 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98253 1.02986 Alpha virt. eigenvalues -- 1.06448 1.08627 1.12204 1.14496 1.14722 Alpha virt. eigenvalues -- 1.19659 1.22469 1.23180 1.24551 1.29745 Alpha virt. eigenvalues -- 1.34489 1.37464 1.43129 1.44013 1.46358 Alpha virt. eigenvalues -- 1.47635 1.48046 1.54391 1.58078 1.63309 Alpha virt. eigenvalues -- 1.65284 1.65748 1.71052 1.72673 1.75633 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85415 1.86717 1.89052 Alpha virt. eigenvalues -- 1.90427 1.93703 1.97112 1.98523 1.99434 Alpha virt. eigenvalues -- 2.01702 2.02781 2.02909 2.07052 2.09498 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17245 2.19876 2.24159 Alpha virt. eigenvalues -- 2.24887 2.28817 2.29747 2.31931 2.32814 Alpha virt. eigenvalues -- 2.36716 2.40700 2.41055 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51506 2.54843 2.59471 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68554 2.69545 2.70090 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83975 2.85339 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13298 4.01602 4.11851 4.15139 Alpha virt. eigenvalues -- 4.24723 4.28718 4.39001 4.42132 4.46475 Alpha virt. eigenvalues -- 4.52192 4.64574 4.89269 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16389 -10.28646 -10.24269 -10.24215 1 1 C 1S 0.00002 -0.00001 -0.00006 -0.00014 0.00016 2 2S 0.00006 -0.00006 -0.00013 -0.00024 0.00048 3 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 4 2PY 0.00002 0.00001 0.00002 0.00005 0.00004 5 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 6 3S -0.00068 0.00062 0.00131 -0.00004 -0.00143 7 3PX 0.00005 -0.00004 -0.00006 -0.00006 0.00032 8 3PY 0.00023 -0.00017 0.00025 -0.00031 0.00161 9 3PZ 0.00025 -0.00018 -0.00036 -0.00015 -0.00004 10 4XX 0.00007 -0.00003 -0.00011 -0.00013 0.00018 11 4YY 0.00006 -0.00001 -0.00006 -0.00013 0.00015 12 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 0.00011 13 4XY -0.00001 0.00002 -0.00002 0.00006 -0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00006 -0.00005 15 4YZ -0.00001 0.00001 -0.00001 -0.00004 -0.00003 16 2 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 17 2S -0.00007 0.00005 -0.00013 -0.00024 -0.00048 18 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 19 2PY 0.00000 -0.00002 -0.00002 -0.00005 0.00004 20 2PZ 0.00001 -0.00003 -0.00001 0.00016 0.00016 21 3S 0.00074 -0.00056 0.00131 -0.00004 0.00142 22 3PX -0.00005 0.00004 -0.00006 -0.00006 -0.00032 23 3PY 0.00021 -0.00019 -0.00025 0.00030 0.00161 24 3PZ -0.00022 0.00021 -0.00036 -0.00015 0.00004 25 4XX -0.00004 0.00006 -0.00011 -0.00013 -0.00018 26 4YY -0.00002 0.00005 -0.00006 -0.00013 -0.00015 27 4ZZ -0.00002 0.00003 -0.00004 -0.00011 -0.00011 28 4XY -0.00002 0.00001 0.00002 -0.00006 -0.00008 29 4XZ 0.00000 0.00002 -0.00002 0.00006 0.00005 30 4YZ -0.00001 0.00001 0.00001 0.00004 -0.00003 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 32 2S 0.00003 -0.00010 0.00017 -0.00048 -0.00101 33 2PX 0.00000 -0.00007 -0.00002 0.00004 -0.00003 34 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 35 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 36 3S -0.00039 0.00086 -0.00123 0.00201 0.00438 37 3PX 0.00006 0.00026 0.00029 -0.00110 -0.00155 38 3PY -0.00019 0.00031 -0.00060 0.00031 0.00116 39 3PZ -0.00005 -0.00034 -0.00042 -0.00013 0.00011 40 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 42 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 43 4XY 0.00000 0.00002 0.00004 -0.00010 -0.00017 44 4XZ 0.00001 0.00000 0.00003 0.00010 0.00014 45 4YZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 46 4 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00004 47 2S -0.00004 0.00013 -0.00005 -0.00012 -0.00011 48 2PX 0.00001 -0.00001 0.00001 0.00014 0.00013 49 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 50 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 51 3S 0.00037 -0.00094 0.00014 0.00027 -0.00031 52 3PX -0.00021 0.00047 -0.00023 -0.00036 -0.00039 53 3PY 0.00015 -0.00002 0.00017 -0.00004 -0.00019 54 3PZ 0.00002 -0.00012 0.00008 -0.00035 -0.00053 55 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 56 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00000 0.00003 -0.00001 -0.00003 -0.00003 58 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 59 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 60 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 61 5 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 62 2S 0.00014 -0.00002 -0.00005 -0.00012 0.00011 63 2PX -0.00001 0.00001 0.00001 0.00014 -0.00013 64 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 65 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 66 3S -0.00099 0.00019 0.00014 0.00028 0.00031 67 3PX 0.00050 -0.00012 -0.00023 -0.00037 0.00039 68 3PY 0.00005 -0.00014 -0.00017 0.00004 -0.00019 69 3PZ -0.00012 0.00000 0.00008 -0.00035 0.00053 70 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 71 4YY 0.00003 0.00001 -0.00003 -0.00006 0.00005 72 4ZZ 0.00003 0.00000 -0.00001 -0.00003 0.00003 73 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 74 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 75 4YZ -0.00001 0.00000 -0.00001 0.00002 -0.00006 76 6 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 77 2S -0.00010 0.00001 0.00017 -0.00048 0.00101 78 2PX -0.00007 -0.00001 -0.00002 0.00004 0.00003 79 2PY 0.00000 0.00001 -0.00004 0.00005 -0.00009 80 2PZ 0.00002 0.00000 0.00000 -0.00005 0.00014 81 3S 0.00092 -0.00022 -0.00123 0.00201 -0.00438 82 3PX 0.00024 0.00010 0.00029 -0.00111 0.00154 83 3PY -0.00034 0.00013 0.00060 -0.00031 0.00116 84 3PZ -0.00032 -0.00011 -0.00042 -0.00013 -0.00011 85 4XX 0.00004 -0.00001 0.00004 -0.00004 0.00007 86 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 87 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 88 4XY -0.00002 -0.00001 -0.00004 0.00010 -0.00017 89 4XZ -0.00001 0.00001 0.00003 0.00010 -0.00014 90 4YZ 0.00002 0.00001 0.00001 0.00001 -0.00004 91 7 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 92 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 93 8 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 94 2S 0.00002 -0.00003 -0.00023 -0.00002 0.00006 95 9 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 96 2S -0.00003 0.00003 -0.00016 -0.00016 -0.00019 97 10 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 98 2S 0.00005 -0.00009 0.00008 0.00039 0.00043 99 11 H 1S 0.00007 -0.00001 -0.00002 -0.00005 0.00005 100 2S -0.00003 0.00001 0.00006 -0.00037 0.00027 101 12 H 1S 0.00002 0.00000 0.00001 -0.00010 0.00014 102 2S 0.00004 -0.00003 -0.00016 -0.00016 0.00019 103 13 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 104 2S -0.00010 0.00003 0.00008 0.00039 -0.00043 105 14 H 1S -0.00002 0.00007 -0.00002 -0.00005 -0.00005 106 2S 0.00001 -0.00003 0.00006 -0.00037 -0.00027 107 15 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 108 2S 0.00017 0.00021 0.04856 -0.00063 0.00000 109 2PX 0.00012 0.00014 0.00075 0.00005 0.00000 110 2PY 0.00031 -0.00026 0.00000 0.00000 0.00012 111 2PZ -0.00012 -0.00014 -0.00055 -0.00008 0.00000 112 3S -0.00174 -0.00210 -0.01419 0.00283 0.00000 113 3PX -0.00037 -0.00044 -0.00099 0.00136 0.00000 114 3PY -0.00083 0.00069 0.00000 0.00000 0.00018 115 3PZ 0.00038 0.00045 0.00022 -0.00067 0.00000 116 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 117 4YY 0.00028 0.00033 -0.00878 -0.00001 0.00000 118 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 119 4XY 0.00013 -0.00011 0.00000 0.00000 0.00000 120 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 121 4YZ -0.00013 0.00011 0.00000 0.00000 0.00002 122 16 C 1S 0.00000 -0.00001 -0.00015 0.70283 -0.70169 123 2S 0.00024 0.00009 -0.00042 0.03474 -0.03578 124 2PX -0.00028 0.00002 -0.00001 -0.00032 0.00027 125 2PY 0.00015 0.00004 0.00014 0.00022 0.00013 126 2PZ 0.00017 -0.00001 0.00000 0.00053 -0.00063 127 3S -0.00210 -0.00005 0.00097 -0.00808 0.02101 128 3PX 0.00116 -0.00035 -0.00072 -0.00015 -0.00040 129 3PY -0.00073 -0.00010 -0.00052 -0.00078 -0.00507 130 3PZ -0.00076 0.00031 0.00075 -0.00104 0.00366 131 4XX 0.00014 -0.00003 0.00007 -0.00634 0.00605 132 4YY 0.00010 -0.00009 -0.00004 -0.00638 0.00572 133 4ZZ 0.00006 -0.00003 -0.00006 -0.00633 0.00600 134 4XY -0.00009 -0.00003 0.00004 -0.00007 -0.00005 135 4XZ -0.00008 0.00001 -0.00015 -0.00017 0.00015 136 4YZ 0.00006 0.00003 0.00001 -0.00011 0.00003 137 17 C 1S -0.00001 0.00000 -0.00015 0.70134 0.70319 138 2S 0.00005 0.00025 -0.00042 0.03466 0.03585 139 2PX 0.00007 -0.00027 -0.00001 -0.00032 -0.00027 140 2PY -0.00001 -0.00016 -0.00014 -0.00022 0.00013 141 2PZ -0.00004 0.00017 0.00000 0.00053 0.00063 142 3S 0.00034 -0.00207 0.00097 -0.00804 -0.02103 143 3PX -0.00056 0.00107 -0.00072 -0.00015 0.00040 144 3PY -0.00004 0.00074 0.00052 0.00079 -0.00507 145 3PZ 0.00045 -0.00069 0.00075 -0.00103 -0.00367 146 4XX -0.00005 0.00013 0.00007 -0.00633 -0.00606 147 4YY -0.00011 0.00008 -0.00004 -0.00636 -0.00573 148 4ZZ -0.00004 0.00005 -0.00006 -0.00632 -0.00601 149 4XY 0.00001 0.00009 -0.00004 0.00007 -0.00005 150 4XZ 0.00002 -0.00007 -0.00015 -0.00017 -0.00015 151 4YZ -0.00002 -0.00007 -0.00001 0.00011 0.00003 152 18 H 1S 0.00010 0.00012 -0.00007 -0.00013 0.00000 153 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 154 19 H 1S 0.00011 0.00013 -0.00019 -0.00008 0.00000 155 2S 0.00005 0.00006 0.00242 0.00011 0.00000 156 20 H 1S 0.00010 0.00007 0.00006 -0.00022 0.00011 157 2S 0.00008 0.00013 0.00034 0.00161 -0.00052 158 21 H 1S 0.00005 0.00011 0.00006 -0.00022 -0.00011 159 2S 0.00011 0.00010 0.00034 0.00161 0.00052 160 22 O 1S -0.09215 0.98843 -0.00008 -0.00004 -0.00015 161 2S -0.00233 0.02562 -0.00008 0.00002 -0.00046 162 2PX -0.00003 0.00024 0.00008 -0.00008 -0.00005 163 2PY -0.00009 0.00085 0.00000 0.00003 -0.00004 164 2PZ 0.00002 -0.00009 -0.00006 0.00007 0.00001 165 3S -0.00136 0.01295 0.00171 0.00046 0.00429 166 3PX -0.00014 0.00037 -0.00059 0.00046 0.00080 167 3PY 0.00007 0.00039 -0.00011 -0.00060 0.00050 168 3PZ 0.00003 -0.00015 0.00043 -0.00024 -0.00001 169 4XX 0.00078 -0.00815 -0.00019 -0.00019 -0.00042 170 4YY 0.00073 -0.00823 -0.00051 -0.00005 -0.00042 171 4ZZ 0.00078 -0.00815 -0.00007 -0.00008 -0.00036 172 4XY -0.00001 0.00001 0.00017 -0.00008 -0.00015 173 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 174 4YZ 0.00000 -0.00001 -0.00018 0.00005 0.00012 175 23 O 1S 0.98843 0.09216 -0.00008 -0.00004 0.00015 176 2S 0.02561 0.00245 -0.00008 0.00002 0.00046 177 2PX 0.00024 0.00002 0.00008 -0.00008 0.00005 178 2PY -0.00086 -0.00006 0.00000 -0.00003 -0.00004 179 2PZ -0.00009 0.00001 -0.00006 0.00007 -0.00001 180 3S 0.01298 0.00106 0.00171 0.00047 -0.00429 181 3PX 0.00039 -0.00007 -0.00059 0.00046 -0.00080 182 3PY -0.00037 -0.00014 0.00011 0.00059 0.00050 183 3PZ -0.00015 0.00000 0.00043 -0.00024 0.00001 184 4XX -0.00816 -0.00074 -0.00019 -0.00020 0.00042 185 4YY -0.00823 -0.00080 -0.00051 -0.00005 0.00042 186 4ZZ -0.00815 -0.00074 -0.00007 -0.00009 0.00036 187 4XY -0.00001 0.00001 -0.00017 0.00008 -0.00015 188 4XZ 0.00003 0.00003 0.00017 0.00028 -0.00034 189 4YZ 0.00002 0.00000 0.00018 -0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.00481 0.01354 -0.00558 0.00333 0.70924 2 2S -0.00002 0.00020 -0.00029 0.00030 0.03539 3 2PX -0.00006 -0.00013 -0.00003 0.00001 -0.00016 4 2PY 0.00002 -0.00014 0.00010 0.00001 0.00010 5 2PZ 0.00015 0.00006 0.00002 -0.00013 -0.00030 6 3S -0.00083 0.01044 -0.00112 0.00291 -0.00847 7 3PX -0.00046 0.00239 -0.00012 0.00078 0.00011 8 3PY 0.00055 0.00006 -0.00019 -0.00032 -0.00064 9 3PZ 0.00071 -0.00556 0.00033 -0.00118 0.00131 10 4XX -0.00015 -0.00024 0.00003 0.00002 -0.00669 11 4YY -0.00006 -0.00029 0.00006 0.00000 -0.00676 12 4ZZ -0.00013 -0.00026 0.00006 -0.00001 -0.00661 13 4XY -0.00002 -0.00010 0.00001 0.00003 -0.00001 14 4XZ 0.00000 0.00000 -0.00005 0.00003 -0.00012 15 4YZ 0.00006 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119 4XY 0.01753 120 4XZ 0.00775 121 4YZ 0.01664 122 16 C 1S 1.99235 123 2S 0.70389 124 2PX 0.59063 125 2PY 0.75214 126 2PZ 0.65204 127 3S 0.49971 128 3PX 0.22991 129 3PY 0.17295 130 3PZ 0.28463 131 4XX -0.00429 132 4YY 0.00769 133 4ZZ -0.00639 134 4XY 0.01189 135 4XZ 0.01191 136 4YZ 0.01306 137 17 C 1S 1.99235 138 2S 0.70387 139 2PX 0.59063 140 2PY 0.75212 141 2PZ 0.65206 142 3S 0.49978 143 3PX 0.22991 144 3PY 0.17298 145 3PZ 0.28463 146 4XX -0.00429 147 4YY 0.00768 148 4ZZ -0.00639 149 4XY 0.01189 150 4XZ 0.01191 151 4YZ 0.01306 152 18 H 1S 0.53879 153 2S 0.31008 154 19 H 1S 0.53920 155 2S 0.31089 156 20 H 1S 0.53160 157 2S 0.30281 158 21 H 1S 0.53160 159 2S 0.30283 160 22 O 1S 1.99239 161 2S 0.89948 162 2PX 0.91387 163 2PY 0.95082 164 2PZ 1.03260 165 3S 1.02314 166 3PX 0.50559 167 3PY 0.56736 168 3PZ 0.59996 169 4XX 0.00219 170 4YY -0.00149 171 4ZZ -0.00787 172 4XY 0.00778 173 4XZ 0.00380 174 4YZ 0.00596 175 23 O 1S 1.99239 176 2S 0.89948 177 2PX 0.91389 178 2PY 0.95084 179 2PZ 1.03256 180 3S 1.02314 181 3PX 0.50561 182 3PY 0.56737 183 3PZ 0.59991 184 4XX 0.00219 185 4YY -0.00149 186 4ZZ -0.00786 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882533 0.551416 -0.040479 -0.029294 -0.024935 0.527977 2 C 0.551416 4.882713 0.527913 -0.024935 -0.029309 -0.040485 3 C -0.040479 0.527913 5.034256 0.365874 -0.038503 -0.023544 4 C -0.029294 -0.024935 0.365874 5.086103 0.334348 -0.038520 5 C -0.024935 -0.029309 -0.038503 0.334348 5.086055 0.365918 6 C 0.527977 -0.040485 -0.023544 -0.038520 0.365918 5.034214 7 H 0.368952 -0.050673 0.005937 -0.000132 0.005176 -0.050518 8 H -0.050667 0.368955 -0.050518 0.005175 -0.000131 0.005936 9 H 0.006848 -0.036893 0.361980 -0.051159 0.005494 0.000279 10 H 0.002368 -0.006293 -0.033023 0.363283 -0.035437 0.002069 11 H 0.004049 0.000771 0.002017 -0.030676 0.359015 -0.039171 12 H -0.036892 0.006848 0.000278 0.005494 -0.051169 0.361981 13 H -0.006287 0.002364 0.002076 -0.035439 0.363287 -0.033026 14 H 0.000770 0.004051 -0.039156 0.359019 -0.030679 0.002022 15 C -0.000109 -0.000107 0.000364 -0.000034 -0.000034 0.000365 16 C -0.021695 -0.036098 -0.012658 -0.012989 -0.025134 0.159144 17 C -0.036073 -0.021722 0.159194 -0.025177 -0.012987 -0.012646 18 H -0.000763 -0.000763 0.001404 -0.000039 -0.000039 0.001402 19 H 0.000462 0.000462 -0.000134 0.000005 0.000005 -0.000134 20 H 0.000169 0.001387 0.002270 0.000143 -0.002554 -0.034850 21 H 0.001386 0.000173 -0.034865 -0.002546 0.000141 0.002270 22 O 0.002950 0.003096 -0.033001 0.000867 0.000257 -0.000165 23 O 0.003097 0.002959 -0.000168 0.000257 0.000865 -0.032975 7 8 9 10 11 12 1 C 0.368952 -0.050667 0.006848 0.002368 0.004049 -0.036892 2 C -0.050673 0.368955 -0.036893 -0.006293 0.000771 0.006848 3 C 0.005937 -0.050518 0.361980 -0.033023 0.002017 0.000278 4 C -0.000132 0.005175 -0.051159 0.363283 -0.030676 0.005494 5 C 0.005176 -0.000131 0.005494 -0.035437 0.359015 -0.051169 6 C -0.050518 0.005936 0.000279 0.002069 -0.039171 0.361981 7 H 0.612713 -0.007235 -0.000140 0.000005 -0.000175 -0.007365 8 H -0.007235 0.612701 -0.007364 -0.000024 0.000015 -0.000140 9 H -0.000140 -0.007364 0.607343 -0.000897 -0.000179 -0.000004 10 H 0.000005 -0.000024 -0.000897 0.608930 0.004906 -0.000119 11 H -0.000175 0.000015 -0.000179 0.004906 0.627288 -0.001364 12 H -0.007365 -0.000140 -0.000004 -0.000119 -0.001364 0.607350 13 H -0.000024 0.000005 -0.000119 -0.011027 -0.042686 -0.000899 14 H 0.000015 -0.000175 -0.001367 -0.042677 -0.012256 -0.000179 15 C -0.000234 -0.000235 -0.000118 0.000001 -0.000011 -0.000118 16 C 0.000658 0.000524 0.001640 0.000493 -0.006435 -0.014495 17 C 0.000524 0.000658 -0.014506 0.002912 0.000641 0.001638 18 H 0.001127 0.001128 -0.000006 0.000002 -0.000003 -0.000006 19 H -0.000005 -0.000005 0.000001 0.000000 0.000000 0.000001 20 H -0.000176 0.000013 -0.000062 0.000025 0.008636 -0.000544 21 H 0.000013 -0.000176 -0.000547 -0.000344 -0.000587 -0.000062 22 O -0.000046 0.000095 0.001671 -0.000042 -0.000005 -0.000020 23 O 0.000094 -0.000046 -0.000020 -0.000001 0.000187 0.001669 13 14 15 16 17 18 1 C -0.006287 0.000770 -0.000109 -0.021695 -0.036073 -0.000763 2 C 0.002364 0.004051 -0.000107 -0.036098 -0.021722 -0.000763 3 C 0.002076 -0.039156 0.000364 -0.012658 0.159194 0.001404 4 C -0.035439 0.359019 -0.000034 -0.012989 -0.025177 -0.000039 5 C 0.363287 -0.030679 -0.000034 -0.025134 -0.012987 -0.000039 6 C -0.033026 0.002022 0.000365 0.159144 -0.012646 0.001402 7 H -0.000024 0.000015 -0.000234 0.000658 0.000524 0.001127 8 H 0.000005 -0.000175 -0.000235 0.000524 0.000658 0.001128 9 H -0.000119 -0.001367 -0.000118 0.001640 -0.014506 -0.000006 10 H -0.011027 -0.042677 0.000001 0.000493 0.002912 0.000002 11 H -0.042686 -0.012256 -0.000011 -0.006435 0.000641 -0.000003 12 H -0.000899 -0.000179 -0.000118 -0.014495 0.001638 -0.000006 13 H 0.608940 0.004903 0.000001 0.002910 0.000494 0.000002 14 H 0.004903 0.627254 -0.000011 0.000641 -0.006426 -0.000003 15 C 0.000001 -0.000011 4.669252 -0.053335 -0.053340 0.361531 16 C 0.002910 0.000641 -0.053335 4.931979 0.471440 0.003751 17 C 0.000494 -0.006426 -0.053340 0.471440 4.932081 0.003747 18 H 0.000002 -0.000003 0.361531 0.003751 0.003747 0.626088 19 H 0.000000 0.000000 0.355661 0.004155 0.004159 -0.059681 20 H -0.000344 -0.000586 0.005552 0.367982 -0.040675 -0.000344 21 H 0.000025 0.008629 0.005551 -0.040669 0.367976 -0.000345 22 O -0.000001 0.000186 0.250652 -0.036300 0.226582 -0.044659 23 O -0.000042 -0.000005 0.250627 0.226605 -0.036303 -0.044657 19 20 21 22 23 1 C 0.000462 0.000169 0.001386 0.002950 0.003097 2 C 0.000462 0.001387 0.000173 0.003096 0.002959 3 C -0.000134 0.002270 -0.034865 -0.033001 -0.000168 4 C 0.000005 0.000143 -0.002546 0.000867 0.000257 5 C 0.000005 -0.002554 0.000141 0.000257 0.000865 6 C -0.000134 -0.034850 0.002270 -0.000165 -0.032975 7 H -0.000005 -0.000176 0.000013 -0.000046 0.000094 8 H -0.000005 0.000013 -0.000176 0.000095 -0.000046 9 H 0.000001 -0.000062 -0.000547 0.001671 -0.000020 10 H 0.000000 0.000025 -0.000344 -0.000042 -0.000001 11 H 0.000000 0.008636 -0.000587 -0.000005 0.000187 12 H 0.000001 -0.000544 -0.000062 -0.000020 0.001669 13 H 0.000000 -0.000344 0.000025 -0.000001 -0.000042 14 H 0.000000 -0.000586 0.008629 0.000186 -0.000005 15 C 0.355661 0.005552 0.005551 0.250652 0.250627 16 C 0.004155 0.367982 -0.040669 -0.036300 0.226605 17 C 0.004159 -0.040675 0.367976 0.226582 -0.036303 18 H -0.059681 -0.000344 -0.000345 -0.044659 -0.044657 19 H 0.620094 0.000066 0.000066 -0.037546 -0.037542 20 H 0.000066 0.562671 -0.001620 0.002058 -0.034809 21 H 0.000066 -0.001620 0.562703 -0.034809 0.002058 22 O -0.037546 0.002058 -0.034809 8.234644 -0.040875 23 O -0.037542 -0.034809 0.002058 -0.040875 8.234591 Mulliken charges: 1 1 C -0.105783 2 C -0.105829 3 C -0.157517 4 C -0.269628 5 C -0.269651 6 C -0.157545 7 H 0.121509 8 H 0.121509 9 H 0.128125 10 H 0.144888 11 H 0.126023 12 H 0.128115 13 H 0.144886 14 H 0.126029 15 C 0.208129 16 C 0.087887 17 C 0.087808 18 H 0.151126 19 H 0.149909 20 H 0.165591 21 H 0.165579 22 O -0.495590 23 O -0.495568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015726 2 C 0.015680 3 C -0.029392 4 C 0.001289 5 C 0.001257 6 C -0.029429 15 C 0.509164 16 C 0.253478 17 C 0.253386 22 O -0.495590 23 O -0.495568 APT charges: 1 1 C -0.497377 2 C -0.497436 3 C -0.482130 4 C -0.945933 5 C -0.945883 6 C -0.482107 7 H 0.489243 8 H 0.489205 9 H 0.466497 10 H 0.558104 11 H 0.407691 12 H 0.466497 13 H 0.558179 14 H 0.407838 15 C -0.524161 16 C -0.353654 17 C -0.353757 18 H 0.304472 19 H 0.634351 20 H 0.483180 21 H 0.483209 22 O -0.333058 23 O -0.332970 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008134 2 C -0.008231 3 C -0.015634 4 C 0.020008 5 C 0.019988 6 C -0.015610 15 C 0.414663 16 C 0.129527 17 C 0.129452 22 O -0.333058 23 O -0.332970 Electronic spatial extent (au): = 1410.8493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4378 Y= 0.0001 Z= -0.6646 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6252 YY= -66.2823 ZZ= -62.7808 XY= -0.0004 XZ= -3.8733 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0624 YY= -1.7196 ZZ= 1.7820 XY= -0.0004 XZ= -3.8733 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3736 YYY= 0.0010 ZZZ= -3.1496 XYY= 4.3871 XXY= 0.0008 XXZ= 2.3014 XZZ= -9.7999 YZZ= 0.0009 YYZ= -2.9587 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6561 YYYY= -455.1740 ZZZZ= -374.2014 XXXY= -0.0032 XXXZ= -9.5826 YYYX= 0.0018 YYYZ= -0.0005 ZZZX= -10.5896 ZZZY= 0.0036 XXYY= -266.3701 XXZZ= -239.5773 YYZZ= -133.2990 XXYZ= -0.0017 YYXZ= -2.6233 ZZXY= -0.0008 N-N= 6.586129423492D+02 E-N=-2.482294971975D+03 KE= 4.957892703373D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163913 29.027135 2 O -19.163893 29.027143 3 O -10.286457 15.889739 4 O -10.242685 15.882574 5 O -10.242150 15.893710 6 O -10.187133 15.883096 7 O -10.187126 15.887919 8 O -10.186833 15.885217 9 O -10.186668 15.891340 10 O -10.168968 15.876889 11 O -10.168459 15.886273 12 O -1.082301 2.281182 13 O -0.993388 2.765539 14 O -0.837192 1.387758 15 O -0.757766 1.701603 16 O -0.738131 1.479147 17 O -0.733941 1.508598 18 O -0.638595 1.878875 19 O -0.608261 1.658125 20 O -0.605051 1.474532 21 O -0.588940 1.404269 22 O -0.528070 1.220336 23 O -0.500992 1.094796 24 O -0.491874 1.131497 25 O -0.473676 1.379878 26 O -0.455842 1.073795 27 O -0.443115 1.579127 28 O -0.425376 1.499155 29 O -0.410445 1.463173 30 O -0.399140 1.225089 31 O -0.392710 1.412485 32 O -0.383718 1.619320 33 O -0.360429 1.478064 34 O -0.355806 1.406831 35 O -0.342288 2.176018 36 O -0.331822 1.831730 37 O -0.323118 1.599440 38 O -0.319420 1.390273 39 O -0.273355 1.543245 40 O -0.198843 1.477144 41 O -0.186874 1.722577 42 V 0.005937 1.530704 43 V 0.019104 1.559222 44 V 0.078059 0.905452 45 V 0.101096 1.301798 46 V 0.106978 1.765979 47 V 0.113311 0.960008 48 V 0.129693 1.412459 49 V 0.136534 1.020815 50 V 0.141442 1.650957 51 V 0.145592 1.326841 52 V 0.165785 1.506903 53 V 0.171160 1.266003 54 V 0.177469 2.081913 55 V 0.186043 1.325515 56 V 0.193996 1.257350 57 V 0.201057 1.189912 58 V 0.204923 1.857591 59 V 0.242648 1.294866 60 V 0.243549 1.344140 61 V 0.246198 1.479984 62 V 0.309028 1.659792 63 V 0.313255 1.479144 64 V 0.327753 1.969895 65 V 0.360812 2.360631 66 V 0.434730 1.985433 67 V 0.467522 1.773563 68 V 0.477464 1.914408 69 V 0.497649 1.773207 70 V 0.506215 2.037055 71 V 0.524945 2.185482 72 V 0.535789 2.539177 73 V 0.537505 1.838546 74 V 0.567293 1.920549 75 V 0.568550 2.043455 76 V 0.577418 1.970525 77 V 0.583399 2.334112 78 V 0.604427 2.045913 79 V 0.641478 2.022204 80 V 0.652263 2.614821 81 V 0.659479 2.489246 82 V 0.688217 2.482690 83 V 0.702209 2.264458 84 V 0.726609 2.406928 85 V 0.744905 2.523415 86 V 0.774394 2.630817 87 V 0.775892 2.354293 88 V 0.801061 2.692954 89 V 0.816252 2.476613 90 V 0.837229 2.554442 91 V 0.837937 2.585423 92 V 0.848581 2.555361 93 V 0.848781 2.770018 94 V 0.863249 2.746127 95 V 0.864888 2.527258 96 V 0.880514 2.371390 97 V 0.884229 2.798353 98 V 0.892386 2.699295 99 V 0.893257 2.452330 100 V 0.907822 2.747469 101 V 0.938226 2.572140 102 V 0.944828 2.524465 103 V 0.954401 2.755059 104 V 0.962556 2.530173 105 V 0.982526 2.441650 106 V 1.029856 2.690006 107 V 1.064477 2.450761 108 V 1.086271 2.993925 109 V 1.122039 2.877096 110 V 1.144956 2.503250 111 V 1.147217 2.554134 112 V 1.196587 2.585855 113 V 1.224692 2.451453 114 V 1.231798 2.876904 115 V 1.245505 2.478357 116 V 1.297450 2.511406 117 V 1.344887 2.607573 118 V 1.374640 3.124239 119 V 1.431289 2.578182 120 V 1.440134 2.656730 121 V 1.463583 2.576140 122 V 1.476352 2.705647 123 V 1.480460 2.654457 124 V 1.543912 2.793827 125 V 1.580785 2.915961 126 V 1.633094 2.802610 127 V 1.652843 2.866740 128 V 1.657479 2.802591 129 V 1.710517 2.860725 130 V 1.726726 2.975190 131 V 1.756334 2.871210 132 V 1.763780 3.101057 133 V 1.787093 3.000172 134 V 1.854151 3.079453 135 V 1.867169 3.244031 136 V 1.890519 3.359312 137 V 1.904265 3.244919 138 V 1.937034 3.850800 139 V 1.971115 3.351499 140 V 1.985226 3.390111 141 V 1.994337 3.626972 142 V 2.017020 3.348433 143 V 2.027813 3.710510 144 V 2.029088 3.573675 145 V 2.070522 3.515181 146 V 2.094977 3.415759 147 V 2.120239 3.509897 148 V 2.152112 3.660117 149 V 2.172450 3.668834 150 V 2.198756 3.524728 151 V 2.241589 3.550238 152 V 2.248873 3.642893 153 V 2.288174 3.667109 154 V 2.297467 3.636146 155 V 2.319311 3.622458 156 V 2.328138 3.671700 157 V 2.367156 3.732837 158 V 2.406998 3.698381 159 V 2.410545 3.830541 160 V 2.447955 3.862699 161 V 2.458523 3.838817 162 V 2.462210 3.861138 163 V 2.515063 3.921249 164 V 2.548434 4.010487 165 V 2.594707 4.321069 166 V 2.632895 4.380320 167 V 2.658540 4.255557 168 V 2.685539 4.264786 169 V 2.695446 4.394487 170 V 2.700901 4.328862 171 V 2.735180 4.248748 172 V 2.755511 4.280762 173 V 2.839751 4.447349 174 V 2.853386 4.627129 175 V 2.869590 4.634604 176 V 2.939305 4.756072 177 V 3.125345 4.954420 178 V 3.132980 4.821364 179 V 4.016019 10.859676 180 V 4.118506 10.602700 181 V 4.151387 10.153234 182 V 4.247225 10.260327 183 V 4.287176 10.375092 184 V 4.390005 10.568924 185 V 4.421325 10.507758 186 V 4.464752 10.424849 187 V 4.521919 10.546791 188 V 4.645742 10.712932 189 V 4.892687 11.636557 Total kinetic energy from orbitals= 4.957892703373D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.801 0.006 173.581 16.429 -0.008 165.680 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 -0.004960577 0.015256135 0.013710445 2 6 -0.004975638 -0.015252854 0.013703998 3 6 0.011022447 -0.001653122 -0.018281789 4 6 -0.014053634 0.008923238 -0.000090318 5 6 -0.014055518 -0.008918284 -0.000107810 6 6 0.011028507 0.001656502 -0.018279834 7 1 0.001476611 -0.000387195 -0.000141877 8 1 0.001476459 0.000386937 -0.000138343 9 1 -0.001650283 0.000150832 0.003611732 10 1 0.005670150 -0.002516702 -0.003754344 11 1 0.000762738 -0.000227799 0.004953171 12 1 -0.001653069 -0.000161632 0.003614320 13 1 0.005670098 0.002518551 -0.003751829 14 1 0.000767803 0.000221616 0.004952981 15 6 -0.022879120 0.000004272 -0.021291596 16 6 0.004278348 -0.014651751 0.020500945 17 6 0.004280977 0.014660183 0.020489992 18 1 0.008496978 -0.000000650 -0.002826543 19 1 0.000565475 -0.000000699 0.007630984 20 1 0.000370157 0.003914573 -0.011785171 21 1 0.000366858 -0.003918871 -0.011771689 22 8 0.004000919 -0.018079576 -0.000475261 23 8 0.003993313 0.018076295 -0.000472165 ------------------------------------------------------------------- Cartesian Forces: Max 0.022879120 RMS 0.009301611 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015478371 RMS 0.003592310 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 0.02530 0.02905 0.03346 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07207 0.07278 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09588 0.10109 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14579 0.18654 0.19123 Eigenvalues --- 0.23562 0.25505 0.25894 0.26152 0.28654 Eigenvalues --- 0.29815 0.29994 0.30414 0.31515 0.31910 Eigenvalues --- 0.32178 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41542 0.41730 0.43884 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D82 1 0.55196 0.55175 -0.18635 0.18632 -0.14236 D79 R21 D11 D5 D14 1 0.14234 -0.13196 -0.12185 0.12182 -0.12043 RFO step: Lambda0=4.229573879D-03 Lambda=-1.19733446D-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)= 0.03928886 RMS(Int)= 0.00049586 Iteration 2 RMS(Cart)= 0.00048801 RMS(Int)= 0.00016064 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66059 -0.01157 0.00000 0.00282 0.00253 2.66312 R2 2.62360 0.01192 0.00000 -0.00452 -0.00465 2.61894 R3 2.05228 0.00072 0.00000 0.00192 0.00192 2.05419 R4 2.62365 0.01192 0.00000 -0.00454 -0.00467 2.61897 R5 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.85369 0.00361 0.00000 0.00563 0.00558 2.85927 R7 2.05835 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R8 4.04709 0.00083 0.00000 0.18371 0.18383 4.23092 R9 2.91502 0.00339 0.00000 0.01877 0.01865 2.93367 R10 2.10003 -0.00712 0.00000 -0.01744 -0.01744 2.08259 R11 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R12 2.85365 0.00362 0.00000 0.00565 0.00560 2.85925 R13 2.08945 -0.00451 0.00000 -0.01015 -0.01015 2.07930 R14 2.10003 -0.00712 0.00000 -0.01744 -0.01744 2.08259 R15 2.05832 -0.00041 0.00000 -0.00073 -0.00073 2.05759 R16 4.04793 0.00083 0.00000 0.18358 0.18371 4.23163 R17 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R18 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R19 2.74587 -0.01548 0.00000 -0.04366 -0.04345 2.70242 R20 2.74591 -0.01548 0.00000 -0.04365 -0.04345 2.70246 R21 2.64442 0.00249 0.00000 -0.02292 -0.02276 2.62166 R22 2.02810 0.00530 0.00000 0.00887 0.00887 2.03697 R23 2.66722 -0.00893 0.00000 -0.03074 -0.03082 2.63639 R24 2.02814 0.00529 0.00000 0.00885 0.00885 2.03699 R25 2.66731 -0.00892 0.00000 -0.03076 -0.03084 2.63647 A1 2.06024 -0.00030 0.00000 0.00497 0.00481 2.06505 A2 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A3 2.10990 -0.00011 0.00000 -0.00751 -0.00759 2.10231 A4 2.06021 -0.00030 0.00000 0.00496 0.00481 2.06501 A5 2.09699 0.00015 0.00000 -0.00217 -0.00229 2.09470 A6 2.10991 -0.00011 0.00000 -0.00749 -0.00758 2.10233 A7 2.09441 0.00006 0.00000 0.00586 0.00601 2.10042 A8 2.09653 -0.00077 0.00000 -0.00751 -0.00766 2.08887 A9 1.70241 0.00253 0.00000 0.00317 0.00318 1.70559 A10 2.01603 -0.00078 0.00000 0.00429 0.00427 2.02030 A11 1.66244 0.00102 0.00000 -0.01266 -0.01283 1.64961 A12 1.71226 0.00001 0.00000 0.00306 0.00324 1.71550 A13 1.96886 -0.00150 0.00000 -0.00029 -0.00049 1.96837 A14 1.87873 0.00169 0.00000 0.00318 0.00324 1.88196 A15 1.93896 -0.00149 0.00000 -0.00834 -0.00826 1.93070 A16 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A17 1.92714 0.00171 0.00000 0.00916 0.00915 1.93630 A18 1.83856 -0.00054 0.00000 -0.00057 -0.00060 1.83796 A19 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A20 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A21 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A22 1.93893 -0.00149 0.00000 -0.00834 -0.00826 1.93067 A23 1.87876 0.00170 0.00000 0.00320 0.00325 1.88201 A24 1.83855 -0.00054 0.00000 -0.00059 -0.00061 1.83794 A25 2.09454 0.00006 0.00000 0.00585 0.00600 2.10054 A26 2.09657 -0.00076 0.00000 -0.00753 -0.00768 2.08889 A27 1.70223 0.00252 0.00000 0.00318 0.00319 1.70542 A28 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A29 1.66222 0.00102 0.00000 -0.01265 -0.01281 1.64941 A30 1.71223 0.00002 0.00000 0.00311 0.00330 1.71553 A31 2.03079 -0.00764 0.00000 -0.07373 -0.07365 1.95713 A32 1.89743 0.00171 0.00000 0.01533 0.01503 1.91246 A33 1.89740 0.00171 0.00000 0.01533 0.01502 1.91242 A34 1.88611 0.00076 0.00000 0.01878 0.01839 1.90450 A35 1.88611 0.00076 0.00000 0.01878 0.01839 1.90450 A36 1.85873 0.00364 0.00000 0.01215 0.01205 1.87078 A37 1.88243 -0.00061 0.00000 -0.00883 -0.00861 1.87382 A38 1.53297 0.00226 0.00000 0.00134 0.00050 1.53347 A39 1.77895 0.00558 0.00000 0.01670 0.01661 1.79556 A40 2.29963 -0.00319 0.00000 -0.03812 -0.03820 2.26142 A41 1.90622 -0.00306 0.00000 -0.00136 -0.00144 1.90478 A42 1.94735 0.00302 0.00000 0.03833 0.03846 1.98581 A43 1.88268 -0.00061 0.00000 -0.00887 -0.00866 1.87403 A44 1.53337 0.00226 0.00000 0.00126 0.00043 1.53380 A45 1.77883 0.00559 0.00000 0.01670 0.01662 1.79545 A46 2.29942 -0.00320 0.00000 -0.03806 -0.03814 2.26128 A47 1.90616 -0.00307 0.00000 -0.00135 -0.00143 1.90473 A48 1.94727 0.00302 0.00000 0.03834 0.03847 1.98574 A49 1.86978 0.00120 0.00000 -0.00281 -0.00281 1.86697 A50 1.86978 0.00120 0.00000 -0.00281 -0.00282 1.86697 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -2.95159 0.00154 0.00000 0.02828 0.02841 -2.92318 D3 2.95164 -0.00154 0.00000 -0.02827 -0.02840 2.92324 D4 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D5 -0.61836 -0.00355 0.00000 0.01817 0.01814 -0.60023 D6 2.95045 0.00061 0.00000 0.01020 0.01016 2.96061 D7 1.13616 -0.00078 0.00000 0.00661 0.00640 1.14256 D8 2.71467 -0.00202 0.00000 0.04604 0.04605 2.76072 D9 0.00030 0.00214 0.00000 0.03808 0.03808 0.03837 D10 -1.81399 0.00074 0.00000 0.03448 0.03432 -1.77967 D11 0.61858 0.00355 0.00000 -0.01818 -0.01815 0.60044 D12 -2.95071 -0.00061 0.00000 -0.01012 -0.01007 -2.96078 D13 -1.13628 0.00079 0.00000 -0.00660 -0.00639 -1.14267 D14 -2.71447 0.00202 0.00000 -0.04606 -0.04608 -2.76054 D15 -0.00057 -0.00214 0.00000 -0.03800 -0.03800 -0.03857 D16 1.81386 -0.00074 0.00000 -0.03448 -0.03432 1.77954 D17 -0.58890 -0.00301 0.00000 0.01891 0.01883 -0.57006 D18 1.51508 -0.00251 0.00000 0.01675 0.01676 1.53184 D19 -2.76357 -0.00298 0.00000 0.01347 0.01351 -2.75005 D20 2.96151 0.00097 0.00000 0.01403 0.01391 2.97541 D21 -1.21770 0.00147 0.00000 0.01187 0.01183 -1.20587 D22 0.78684 0.00101 0.00000 0.00859 0.00859 0.79543 D23 1.18861 0.00059 0.00000 0.01618 0.01597 1.20458 D24 -2.99060 0.00109 0.00000 0.01401 0.01390 -2.97670 D25 -0.98606 0.00062 0.00000 0.01074 0.01066 -0.97541 D26 0.99915 -0.00063 0.00000 -0.00378 -0.00367 0.99548 D27 -2.95449 -0.00331 0.00000 -0.04665 -0.04660 -3.00109 D28 -1.00672 0.00050 0.00000 -0.00645 -0.00621 -1.01293 D29 -1.11694 -0.00138 0.00000 -0.00772 -0.00773 -1.12467 D30 1.21261 -0.00406 0.00000 -0.05060 -0.05066 1.16194 D31 -3.12281 -0.00025 0.00000 -0.01039 -0.01027 -3.13308 D32 3.12876 -0.00079 0.00000 -0.01004 -0.01003 3.11873 D33 -0.82488 -0.00347 0.00000 -0.05292 -0.05296 -0.87784 D34 1.12289 0.00034 0.00000 -0.01271 -0.01257 1.11032 D35 0.00048 0.00000 0.00000 -0.00002 -0.00002 0.00045 D36 -2.18062 0.00176 0.00000 0.00409 0.00416 -2.17645 D37 2.08880 0.00132 0.00000 0.00155 0.00158 2.09039 D38 -2.08780 -0.00132 0.00000 -0.00159 -0.00162 -2.08942 D39 2.01430 0.00044 0.00000 0.00253 0.00256 2.01686 D40 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00051 D41 2.18160 -0.00176 0.00000 -0.00414 -0.00421 2.17739 D42 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00048 D43 -2.01326 -0.00044 0.00000 -0.00257 -0.00260 -2.01587 D44 0.58815 0.00301 0.00000 -0.01888 -0.01880 0.56935 D45 -2.96180 -0.00097 0.00000 -0.01408 -0.01396 -2.97576 D46 -1.18904 -0.00059 0.00000 -0.01616 -0.01596 -1.20500 D47 2.76280 0.00298 0.00000 -0.01343 -0.01347 2.74932 D48 -0.78715 -0.00101 0.00000 -0.00864 -0.00864 -0.79579 D49 0.98561 -0.00062 0.00000 -0.01072 -0.01064 0.97497 D50 -1.51586 0.00251 0.00000 -0.01672 -0.01672 -1.53259 D51 1.21738 -0.00147 0.00000 -0.01192 -0.01189 1.20549 D52 2.99013 -0.00109 0.00000 -0.01400 -0.01389 2.97625 D53 -0.99950 0.00063 0.00000 0.00379 0.00368 -0.99583 D54 2.95415 0.00331 0.00000 0.04667 0.04662 3.00077 D55 1.00638 -0.00050 0.00000 0.00646 0.00622 1.01260 D56 1.11664 0.00138 0.00000 0.00773 0.00773 1.12437 D57 -1.21290 0.00406 0.00000 0.05061 0.05068 -1.16222 D58 3.12253 0.00025 0.00000 0.01040 0.01028 3.13280 D59 -3.12910 0.00079 0.00000 0.01005 0.01004 -3.11906 D60 0.82454 0.00347 0.00000 0.05294 0.05298 0.87753 D61 -1.12322 -0.00034 0.00000 0.01273 0.01258 -1.11064 D62 -1.88890 -0.00396 0.00000 -0.05220 -0.05242 -1.94133 D63 2.17556 0.00393 0.00000 0.01700 0.01727 2.19283 D64 0.15271 0.00084 0.00000 -0.02008 -0.02009 0.13262 D65 1.88903 0.00396 0.00000 0.05220 0.05242 1.94145 D66 -2.17545 -0.00393 0.00000 -0.01701 -0.01728 -2.19274 D67 -0.15260 -0.00084 0.00000 0.02007 0.02008 -0.13252 D68 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D69 -1.80785 -0.00091 0.00000 0.02784 0.02751 -1.78034 D70 1.92025 0.00473 0.00000 0.01437 0.01432 1.93457 D71 1.80754 0.00092 0.00000 -0.02770 -0.02737 1.78017 D72 -0.00052 0.00000 0.00000 0.00015 0.00015 -0.00037 D73 -2.55561 0.00565 0.00000 -0.01332 -0.01304 -2.56864 D74 -1.91985 -0.00473 0.00000 -0.01440 -0.01435 -1.93420 D75 2.55527 -0.00564 0.00000 0.01345 0.01317 2.56843 D76 0.00018 0.00000 0.00000 -0.00002 -0.00002 0.00016 D77 -1.89196 -0.00059 0.00000 -0.01091 -0.01099 -1.90295 D78 0.09636 0.00019 0.00000 -0.01345 -0.01335 0.08301 D79 2.77846 -0.00603 0.00000 -0.02787 -0.02796 2.75050 D80 1.89189 0.00059 0.00000 0.01089 0.01097 1.90286 D81 -0.09665 -0.00019 0.00000 0.01348 0.01338 -0.08326 D82 -2.77816 0.00602 0.00000 0.02778 0.02787 -2.75029 Item Value Threshold Converged? Maximum Force 0.015478 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190771 0.001800 NO RMS Displacement 0.039245 0.001200 NO Predicted change in Energy=-3.998661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656764 -0.704871 1.485552 2 6 0 -0.656483 0.704392 1.485730 3 6 0 -1.031907 1.362007 0.324987 4 6 0 -2.098414 0.776476 -0.574496 5 6 0 -2.098468 -0.775955 -0.574945 6 6 0 -1.032418 -1.362084 0.324675 7 1 0 -0.180031 -1.248861 2.296995 8 1 0 -0.179503 1.247996 2.297282 9 1 0 -0.880089 2.436933 0.241094 10 1 0 -3.076671 1.135696 -0.216013 11 1 0 -2.001098 -1.168938 -1.598070 12 1 0 -0.880876 -2.437020 0.240467 13 1 0 -3.076935 -1.135311 -0.217169 14 1 0 -2.001511 1.170038 -1.597439 15 6 0 2.441714 -0.000029 0.278510 16 6 0 0.672371 -0.693644 -0.964230 17 6 0 0.672293 0.693678 -0.964096 18 1 0 2.338637 -0.000084 1.370483 19 1 0 3.493526 -0.000035 -0.037911 20 1 0 0.319845 -1.380247 -1.716698 21 1 0 0.319923 1.380276 -1.716658 22 8 0 1.789276 1.150951 -0.264296 23 8 0 1.789241 -1.150979 -0.264370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409263 0.000000 3 C 2.399923 1.385902 0.000000 4 C 2.918312 2.515729 1.513061 0.000000 5 C 2.515792 2.918412 2.553099 1.552432 0.000000 6 C 1.385885 2.399936 2.724090 2.553095 1.513052 7 H 1.087032 2.168030 3.380996 4.003454 3.485983 8 H 2.168034 1.087029 2.151636 3.485923 4.003560 9 H 3.386663 2.144952 1.088831 2.215089 3.531716 10 H 3.484102 2.989860 2.127195 1.102060 2.177182 11 H 3.395779 3.850607 3.323125 2.200411 1.100319 12 H 2.144948 3.386665 3.802967 3.531731 2.215077 13 H 2.990279 3.484674 3.273021 2.177181 1.102060 14 H 3.850774 3.395858 2.161644 1.100315 2.200406 15 C 3.399165 3.398884 3.731400 4.684372 4.684411 16 C 2.787142 3.118118 2.965189 3.160758 2.799262 17 C 3.118189 2.787006 2.238905 2.799189 3.160439 18 H 3.079349 3.079012 3.782713 4.906466 4.906584 19 H 4.476901 4.476636 4.739873 5.671039 5.671054 20 H 3.415304 3.943916 3.676365 3.435703 2.741716 21 H 3.944097 3.415476 2.448692 2.741799 3.435325 22 O 3.534000 3.040353 2.889788 3.917983 4.350176 23 O 3.040424 3.533669 3.823783 4.350301 3.918084 6 7 8 9 10 6 C 0.000000 7 H 2.151610 0.000000 8 H 3.380999 2.496856 0.000000 9 H 3.802988 4.278070 2.476349 0.000000 10 H 3.272647 4.515733 3.837037 2.593673 0.000000 11 H 2.161618 4.300488 4.932904 4.200177 2.894525 12 H 1.088827 2.476331 4.278055 4.873954 4.218316 13 H 2.127222 3.837443 4.516384 4.218656 2.271006 14 H 3.323448 4.933100 4.300540 2.498562 1.750853 15 C 3.731878 3.536582 3.536069 4.120020 5.655705 16 C 2.239284 3.416203 3.890131 3.696410 4.238116 17 C 2.965320 3.890324 3.416052 2.627034 3.848342 18 H 3.783221 2.959992 2.959339 4.192228 5.756086 19 H 4.740339 4.528396 4.527897 5.014496 6.670015 20 H 2.448703 4.046834 4.823799 4.454621 4.485347 21 H 3.676466 4.824077 4.047053 2.527715 3.721372 22 O 3.824158 4.024609 3.232211 3.005775 4.866211 23 O 2.890207 3.232368 4.024064 4.500437 5.376646 11 12 13 14 15 11 H 0.000000 12 H 2.498629 0.000000 13 H 1.750841 2.593560 0.000000 14 H 2.338976 4.200546 2.894186 0.000000 15 C 4.962507 4.120677 5.655975 4.962911 0.000000 16 C 2.788385 2.627400 3.848436 3.320227 2.270701 17 C 3.319379 3.696563 4.237901 2.788775 2.270716 18 H 5.386262 4.192953 5.756544 5.386523 1.096828 19 H 5.830207 5.015155 6.670228 5.830663 1.098376 20 H 2.333559 2.527646 3.721114 3.450633 3.223071 21 H 3.449593 4.454661 4.485007 2.333981 3.223031 22 O 4.639803 4.500893 5.376730 4.018420 1.430059 23 O 4.018176 3.006374 4.866430 4.640473 1.430079 16 17 18 19 20 16 C 0.000000 17 C 1.387322 0.000000 18 H 2.950992 2.950977 0.000000 19 H 3.049275 3.049330 1.821358 0.000000 20 H 1.077917 2.234232 3.938408 3.846500 0.000000 21 H 2.234169 1.077929 3.938406 3.846453 2.760522 22 O 2.267138 1.395160 2.073447 2.068933 3.267363 23 O 1.395119 2.267145 2.073437 2.068948 2.078688 21 22 23 21 H 0.000000 22 O 2.078688 0.000000 23 O 3.267306 2.301930 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 0.700299 0.704857 1.465476 2 6 0 0.700026 -0.704406 1.465646 3 6 0 1.041958 -1.362008 0.294593 4 6 0 2.082190 -0.776465 -0.635144 5 6 0 2.082228 0.775966 -0.635578 6 6 0 1.042454 1.362083 0.294296 7 1 0 0.247067 1.248837 2.290282 8 1 0 0.246552 -1.248019 2.290558 9 1 0 0.887796 -2.436933 0.215083 10 1 0 3.070340 -1.135686 -0.304910 11 1 0 1.955512 1.168960 -1.655480 12 1 0 0.888554 2.437020 0.214486 13 1 0 3.070566 1.135320 -0.306049 14 1 0 1.955947 -1.170016 -1.654886 15 6 0 -2.431567 0.000021 0.347916 16 6 0 -0.698648 0.693653 -0.945122 17 6 0 -0.698564 -0.693669 -0.945004 18 1 0 -2.297170 0.000065 1.436478 19 1 0 -3.492033 0.000028 0.061834 20 1 0 -0.367881 1.380264 -1.707397 21 1 0 -0.367953 -1.380258 -1.707384 22 8 0 -1.794987 -1.150952 -0.213417 23 8 0 -1.794957 1.150978 -0.213468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376774 1.0405030 0.9660171 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 653.9243922431 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\sw4913\Desktop\Computational\exercise 2 TS opt_freq TS B3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.000006 -0.013849 -0.000001 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) = -500.489120707 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 -0.002927119 0.004716177 0.004944393 2 6 -0.002931486 -0.004715242 0.004942618 3 6 0.004625790 -0.000730093 -0.006820975 4 6 -0.004732709 0.002885342 0.000223002 5 6 -0.004732991 -0.002884009 0.000217996 6 6 0.004630234 0.000731443 -0.006822400 7 1 0.000907767 -0.000056970 -0.000292809 8 1 0.000907420 0.000056758 -0.000291680 9 1 -0.000906551 0.000171001 0.001928964 10 1 0.001482616 -0.000608286 -0.001115105 11 1 0.000432032 -0.000036826 0.001386123 12 1 -0.000908605 -0.000174327 0.001930888 13 1 0.001482764 0.000608825 -0.001114119 14 1 0.000434177 0.000034854 0.001385878 15 6 -0.005977507 0.000000927 -0.006597146 16 6 0.000428551 -0.006651587 0.006975292 17 6 0.000436406 0.006653580 0.006968611 18 1 0.002968955 -0.000000187 -0.000672862 19 1 0.000466843 -0.000000193 0.002495098 20 1 0.000165271 0.002438233 -0.004648952 21 1 0.000160574 -0.002438684 -0.004642780 22 8 0.001795240 -0.004442703 -0.000190639 23 8 0.001792329 0.004441968 -0.000189395 ------------------------------------------------------------------- Cartesian Forces: Max 0.006975292 RMS 0.003216826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003899145 RMS 0.001177169 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 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03487 Eigenvalues --- 0.03607 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07205 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09552 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12698 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25517 0.25894 0.26145 0.28658 Eigenvalues --- 0.29814 0.29992 0.30415 0.31514 0.31910 Eigenvalues --- 0.32140 0.32741 0.33971 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41540 0.41746 0.43864 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D82 1 -0.55912 -0.55893 0.17961 -0.17957 0.14573 D79 R21 D11 D5 D14 1 -0.14573 0.12720 0.11963 -0.11960 0.11608 RFO step: Lambda0=5.949004453D-04 Lambda=-2.37483917D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03507532 RMS(Int)= 0.00048812 Iteration 2 RMS(Cart)= 0.00053727 RMS(Int)= 0.00009792 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66312 -0.00350 0.00000 0.00360 0.00350 2.66662 R2 2.61894 0.00390 0.00000 -0.00450 -0.00455 2.61440 R3 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R4 2.61897 0.00390 0.00000 -0.00454 -0.00458 2.61439 R5 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R6 2.85927 0.00122 0.00000 0.00297 0.00296 2.86223 R7 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R8 4.23092 0.00085 0.00000 0.11119 0.11123 4.34214 R9 2.93367 0.00109 0.00000 0.01025 0.01023 2.94390 R10 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07630 R11 2.07929 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R12 2.85925 0.00122 0.00000 0.00299 0.00298 2.86223 R13 2.07930 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R14 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R15 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R16 4.23163 0.00085 0.00000 0.11060 0.11063 4.34226 R17 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R18 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R19 2.70242 -0.00360 0.00000 -0.01191 -0.01186 2.69055 R20 2.70246 -0.00360 0.00000 -0.01194 -0.01190 2.69056 R21 2.62166 0.00191 0.00000 -0.01000 -0.00994 2.61172 R22 2.03697 0.00164 0.00000 0.00461 0.00461 2.04158 R23 2.63639 -0.00147 0.00000 -0.01137 -0.01139 2.62500 R24 2.03699 0.00164 0.00000 0.00459 0.00459 2.04158 R25 2.63647 -0.00147 0.00000 -0.01144 -0.01146 2.62501 A1 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A2 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09118 A3 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09642 A4 2.06501 -0.00011 0.00000 0.00320 0.00314 2.06815 A5 2.09470 0.00005 0.00000 -0.00334 -0.00352 2.09117 A6 2.10233 -0.00008 0.00000 -0.00573 -0.00589 2.09644 A7 2.10042 -0.00011 0.00000 0.00314 0.00320 2.10363 A8 2.08887 -0.00032 0.00000 -0.00968 -0.00978 2.07909 A9 1.70559 0.00112 0.00000 0.00235 0.00238 1.70797 A10 2.02030 -0.00020 0.00000 0.00408 0.00412 2.02442 A11 1.64961 0.00032 0.00000 -0.00918 -0.00926 1.64034 A12 1.71550 0.00007 0.00000 0.01321 0.01330 1.72880 A13 1.96837 -0.00044 0.00000 0.00028 0.00020 1.96856 A14 1.88196 0.00060 0.00000 0.00301 0.00303 1.88500 A15 1.93070 -0.00058 0.00000 -0.00581 -0.00578 1.92492 A16 1.90288 0.00005 0.00000 0.00061 0.00065 1.90353 A17 1.93630 0.00054 0.00000 0.00177 0.00178 1.93807 A18 1.83796 -0.00014 0.00000 0.00028 0.00028 1.83824 A19 1.96837 -0.00044 0.00000 0.00027 0.00018 1.96856 A20 1.93630 0.00055 0.00000 0.00178 0.00178 1.93808 A21 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A22 1.93067 -0.00058 0.00000 -0.00581 -0.00578 1.92489 A23 1.88201 0.00060 0.00000 0.00301 0.00303 1.88504 A24 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83822 A25 2.10054 -0.00011 0.00000 0.00309 0.00315 2.10369 A26 2.08889 -0.00032 0.00000 -0.00971 -0.00981 2.07908 A27 1.70542 0.00112 0.00000 0.00246 0.00249 1.70791 A28 2.02030 -0.00020 0.00000 0.00406 0.00410 2.02439 A29 1.64941 0.00032 0.00000 -0.00908 -0.00916 1.64025 A30 1.71553 0.00007 0.00000 0.01327 0.01335 1.72888 A31 1.95713 -0.00267 0.00000 -0.03502 -0.03501 1.92212 A32 1.91246 0.00062 0.00000 0.00442 0.00446 1.91692 A33 1.91242 0.00062 0.00000 0.00445 0.00449 1.91691 A34 1.90450 0.00032 0.00000 0.00998 0.00992 1.91442 A35 1.90450 0.00032 0.00000 0.00998 0.00993 1.91443 A36 1.87078 0.00096 0.00000 0.00815 0.00776 1.87854 A37 1.87382 -0.00034 0.00000 -0.00514 -0.00506 1.86876 A38 1.53347 0.00095 0.00000 0.01038 0.01002 1.54349 A39 1.79556 0.00236 0.00000 0.01205 0.01205 1.80760 A40 2.26142 -0.00151 0.00000 -0.03799 -0.03796 2.22347 A41 1.90478 -0.00104 0.00000 0.00225 0.00212 1.90690 A42 1.98581 0.00117 0.00000 0.02802 0.02795 2.01376 A43 1.87403 -0.00034 0.00000 -0.00531 -0.00524 1.86878 A44 1.53380 0.00095 0.00000 0.01013 0.00977 1.54357 A45 1.79545 0.00236 0.00000 0.01204 0.01203 1.80749 A46 2.26128 -0.00151 0.00000 -0.03785 -0.03782 2.22346 A47 1.90473 -0.00104 0.00000 0.00231 0.00218 1.90691 A48 1.98574 0.00117 0.00000 0.02807 0.02801 2.01375 A49 1.86697 0.00056 0.00000 -0.00233 -0.00278 1.86419 A50 1.86697 0.00056 0.00000 -0.00232 -0.00277 1.86420 D1 0.00002 0.00000 0.00000 0.00006 0.00006 0.00008 D2 -2.92318 0.00073 0.00000 0.03065 0.03071 -2.89247 D3 2.92324 -0.00073 0.00000 -0.03058 -0.03064 2.89260 D4 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D5 -0.60023 -0.00134 0.00000 0.01195 0.01194 -0.58829 D6 2.96061 0.00040 0.00000 0.01797 0.01790 2.97851 D7 1.14256 -0.00029 0.00000 0.00347 0.00338 1.14595 D8 2.76072 -0.00062 0.00000 0.04241 0.04242 2.80315 D9 0.03837 0.00112 0.00000 0.04843 0.04838 0.08676 D10 -1.77967 0.00043 0.00000 0.03393 0.03387 -1.74580 D11 0.60044 0.00134 0.00000 -0.01210 -0.01210 0.58834 D12 -2.96078 -0.00040 0.00000 -0.01782 -0.01776 -2.97854 D13 -1.14267 0.00029 0.00000 -0.00344 -0.00336 -1.14603 D14 -2.76054 0.00062 0.00000 -0.04252 -0.04253 -2.80307 D15 -0.03857 -0.00112 0.00000 -0.04824 -0.04819 -0.08676 D16 1.77954 -0.00043 0.00000 -0.03386 -0.03379 1.74574 D17 -0.57006 -0.00117 0.00000 0.01240 0.01237 -0.55769 D18 1.53184 -0.00098 0.00000 0.01537 0.01537 1.54721 D19 -2.75005 -0.00111 0.00000 0.01434 0.01434 -2.73571 D20 2.97541 0.00053 0.00000 0.02108 0.02107 2.99648 D21 -1.20587 0.00072 0.00000 0.02405 0.02406 -1.18181 D22 0.79543 0.00059 0.00000 0.02302 0.02304 0.81846 D23 1.20458 0.00033 0.00000 0.01015 0.01010 1.21468 D24 -2.97670 0.00052 0.00000 0.01313 0.01309 -2.96361 D25 -0.97541 0.00039 0.00000 0.01210 0.01207 -0.96334 D26 0.99548 -0.00027 0.00000 -0.00271 -0.00267 0.99281 D27 -3.00109 -0.00161 0.00000 -0.04057 -0.04056 -3.04166 D28 -1.01293 -0.00004 0.00000 -0.00862 -0.00845 -1.02138 D29 -1.12467 -0.00043 0.00000 -0.00443 -0.00445 -1.12911 D30 1.16194 -0.00176 0.00000 -0.04229 -0.04234 1.11961 D31 -3.13308 -0.00019 0.00000 -0.01035 -0.01022 3.13988 D32 3.11873 -0.00030 0.00000 -0.00889 -0.00887 3.10986 D33 -0.87784 -0.00164 0.00000 -0.04675 -0.04676 -0.92460 D34 1.11032 -0.00007 0.00000 -0.01480 -0.01465 1.09568 D35 0.00045 0.00000 0.00000 -0.00013 -0.00013 0.00032 D36 -2.17645 0.00068 0.00000 0.00596 0.00598 -2.17047 D37 2.09039 0.00051 0.00000 0.00424 0.00425 2.09463 D38 -2.08942 -0.00051 0.00000 -0.00451 -0.00452 -2.09394 D39 2.01686 0.00017 0.00000 0.00158 0.00160 2.01846 D40 0.00051 0.00000 0.00000 -0.00014 -0.00014 0.00037 D41 2.17739 -0.00068 0.00000 -0.00622 -0.00624 2.17114 D42 0.00048 0.00000 0.00000 -0.00013 -0.00013 0.00036 D43 -2.01587 -0.00017 0.00000 -0.00185 -0.00186 -2.01773 D44 0.56935 0.00117 0.00000 -0.01216 -0.01213 0.55721 D45 -2.97576 -0.00053 0.00000 -0.02112 -0.02112 -2.99688 D46 -1.20500 -0.00033 0.00000 -0.01010 -0.01004 -1.21505 D47 2.74932 0.00111 0.00000 -0.01411 -0.01411 2.73521 D48 -0.79579 -0.00059 0.00000 -0.02307 -0.02309 -0.81888 D49 0.97497 -0.00039 0.00000 -0.01205 -0.01202 0.96295 D50 -1.53259 0.00098 0.00000 -0.01513 -0.01513 -1.54772 D51 1.20549 -0.00072 0.00000 -0.02410 -0.02411 1.18138 D52 2.97625 -0.00052 0.00000 -0.01307 -0.01304 2.96321 D53 -0.99583 0.00028 0.00000 0.00276 0.00273 -0.99310 D54 3.00077 0.00161 0.00000 0.04064 0.04063 3.04140 D55 1.01260 0.00004 0.00000 0.00869 0.00851 1.02112 D56 1.12437 0.00043 0.00000 0.00448 0.00449 1.12886 D57 -1.16222 0.00176 0.00000 0.04235 0.04239 -1.11983 D58 3.13280 0.00019 0.00000 0.01040 0.01028 -3.14011 D59 -3.11906 0.00031 0.00000 0.00894 0.00892 -3.11015 D60 0.87753 0.00164 0.00000 0.04681 0.04682 0.92435 D61 -1.11064 0.00007 0.00000 0.01486 0.01471 -1.09593 D62 -1.94133 -0.00148 0.00000 -0.06291 -0.06289 -2.00422 D63 2.19283 0.00124 0.00000 -0.02874 -0.02870 2.16413 D64 0.13262 0.00015 0.00000 -0.05046 -0.05046 0.08216 D65 1.94145 0.00148 0.00000 0.06282 0.06280 2.00425 D66 -2.19274 -0.00124 0.00000 0.02868 0.02864 -2.16410 D67 -0.13252 -0.00015 0.00000 0.05040 0.05039 -0.08213 D68 0.00020 0.00000 0.00000 -0.00004 -0.00004 0.00017 D69 -1.78034 -0.00026 0.00000 0.00950 0.00945 -1.77089 D70 1.93457 0.00208 0.00000 0.01236 0.01232 1.94690 D71 1.78017 0.00026 0.00000 -0.00911 -0.00906 1.77111 D72 -0.00037 0.00000 0.00000 0.00042 0.00042 0.00005 D73 -2.56864 0.00234 0.00000 0.00329 0.00330 -2.56535 D74 -1.93420 -0.00208 0.00000 -0.01251 -0.01247 -1.94668 D75 2.56843 -0.00234 0.00000 -0.00297 -0.00299 2.56545 D76 0.00016 0.00000 0.00000 -0.00011 -0.00011 0.00005 D77 -1.90295 -0.00032 0.00000 -0.03269 -0.03266 -1.93562 D78 0.08301 0.00001 0.00000 -0.03182 -0.03171 0.05129 D79 2.75050 -0.00276 0.00000 -0.05697 -0.05724 2.69327 D80 1.90286 0.00032 0.00000 0.03268 0.03266 1.93551 D81 -0.08326 -0.00001 0.00000 0.03199 0.03189 -0.05138 D82 -2.75029 0.00276 0.00000 0.05669 0.05694 -2.69335 Item Value Threshold Converged? Maximum Force 0.003899 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.217523 0.001800 NO RMS Displacement 0.035050 0.001200 NO Predicted change in Energy=-9.751950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706000 -0.705772 1.509561 2 6 0 -0.705777 0.705341 1.509757 3 6 0 -1.065397 1.365621 0.348418 4 6 0 -2.110386 0.779184 -0.577965 5 6 0 -2.110416 -0.778662 -0.578386 6 6 0 -1.065740 -1.365632 0.348016 7 1 0 -0.213447 -1.246655 2.314173 8 1 0 -0.213011 1.245844 2.314494 9 1 0 -0.923037 2.443261 0.285761 10 1 0 -3.095438 1.137991 -0.249127 11 1 0 -1.982063 -1.172765 -1.595462 12 1 0 -0.923684 -2.443297 0.285082 13 1 0 -3.095600 -1.137615 -0.250108 14 1 0 -1.982380 1.173823 -1.594874 15 6 0 2.486544 -0.000085 0.241989 16 6 0 0.701419 -0.691024 -0.956615 17 6 0 0.701449 0.691040 -0.956537 18 1 0 2.453745 -0.000123 1.338707 19 1 0 3.529999 -0.000112 -0.105456 20 1 0 0.339068 -1.347086 -1.734727 21 1 0 0.339088 1.347202 -1.734560 22 8 0 1.813405 1.149128 -0.261343 23 8 0 1.813321 -1.149223 -0.261412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411113 0.000000 3 C 2.401685 1.383476 0.000000 4 C 2.921500 2.517333 1.514627 0.000000 5 C 2.517384 2.921578 2.559098 1.557847 0.000000 6 C 1.383480 2.401696 2.731253 2.559094 1.514629 7 H 1.087457 2.167893 3.378461 4.008349 3.490617 8 H 2.167893 1.087457 2.146244 3.490576 4.008432 9 H 3.385439 2.136758 1.088806 2.219227 3.540820 10 H 3.493116 2.998556 2.128365 1.098728 2.179963 11 H 3.389335 3.846892 3.326011 2.204966 1.098288 12 H 2.136756 3.385444 3.812079 3.540832 2.219216 13 H 2.998852 3.493547 3.278132 2.179967 1.098727 14 H 3.847017 3.389384 2.157319 1.098284 2.204958 15 C 3.506718 3.506533 3.806937 4.734063 4.734051 16 C 2.839555 3.164336 3.009076 3.195487 2.838513 17 C 3.164434 2.839559 2.297763 2.838574 3.195248 18 H 3.242086 3.241838 3.902601 5.011212 5.011281 19 H 4.588020 4.587851 4.815485 5.713538 5.713501 20 H 3.468264 3.978798 3.697404 3.443683 2.767707 21 H 3.978848 3.468331 2.512312 2.767721 3.443270 22 O 3.595018 3.111272 2.950623 3.953889 4.383294 23 O 3.111266 3.594760 3.870833 4.383427 3.953922 6 7 8 9 10 6 C 0.000000 7 H 2.146237 0.000000 8 H 3.378459 2.492499 0.000000 9 H 3.812073 4.270064 2.460427 0.000000 10 H 3.277862 4.534635 3.859037 2.590204 0.000000 11 H 2.157302 4.291702 4.926152 4.211435 2.896863 12 H 1.088808 2.460406 4.270050 4.886557 4.222264 13 H 2.128397 3.859305 4.535127 4.222542 2.275607 14 H 3.326241 4.926305 4.291737 2.504090 1.746773 15 C 3.807188 3.624615 3.624254 4.194890 5.717948 16 C 2.297827 3.441476 3.909960 3.742472 4.273401 17 C 3.009105 3.910145 3.441466 2.693054 3.888000 18 H 3.902929 3.101498 3.100997 4.299009 5.883022 19 H 4.815714 4.628375 4.628033 5.094375 6.724012 20 H 2.512299 4.087657 4.839862 4.476830 4.492043 21 H 3.697314 4.840002 4.087777 2.622213 3.747832 22 O 3.871021 4.059702 3.278818 3.076072 4.908870 23 O 2.950801 3.278859 4.059268 4.548955 5.415478 11 12 13 14 15 11 H 0.000000 12 H 2.504169 0.000000 13 H 1.746762 2.590068 0.000000 14 H 2.346588 4.211725 2.896619 0.000000 15 C 4.971907 4.195330 5.718083 4.972264 0.000000 16 C 2.800229 2.693183 3.887924 3.329836 2.258476 17 C 3.329149 3.742558 4.273243 2.800623 2.258469 18 H 5.446176 4.299564 5.883320 5.446398 1.097208 19 H 5.829071 5.094798 6.724091 5.829478 1.099780 20 H 2.331830 2.622184 3.747655 3.429820 3.214571 21 H 3.428895 4.476765 4.491658 2.332120 3.214576 22 O 4.645066 4.549258 5.415501 4.023294 1.423780 23 O 4.023081 3.076439 4.908947 4.645643 1.423783 16 17 18 19 20 16 C 0.000000 17 C 1.382063 0.000000 18 H 2.969257 2.969241 0.000000 19 H 3.033594 3.033599 1.801091 0.000000 20 H 1.080359 2.211528 3.966379 3.827650 0.000000 21 H 2.211526 1.080358 3.966362 3.827682 2.694288 22 O 2.259662 1.389095 2.071466 2.071654 3.252017 23 O 1.389092 2.259651 2.071462 2.071657 2.093615 21 22 23 21 H 0.000000 22 O 2.093613 0.000000 23 O 3.252024 2.298350 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 0.771927 0.705697 1.471726 2 6 0 0.771759 -0.705416 1.471838 3 6 0 1.079615 -1.365608 0.295667 4 6 0 2.082531 -0.779073 -0.676048 5 6 0 2.082492 0.778774 -0.676367 6 6 0 1.079849 1.365645 0.295432 7 1 0 0.315474 1.246510 2.297398 8 1 0 0.315135 -1.245989 2.297573 9 1 0 0.934656 -2.443248 0.239305 10 1 0 3.081192 -1.137866 -0.391183 11 1 0 1.909207 1.172938 -1.686734 12 1 0 0.935110 2.443309 0.238923 13 1 0 3.081235 1.137741 -0.392019 14 1 0 1.909627 -1.173650 -1.686316 15 6 0 -2.473600 -0.000022 0.346743 16 6 0 -0.743334 0.691058 -0.929699 17 6 0 -0.743314 -0.691005 -0.929712 18 1 0 -2.392261 -0.000055 1.440932 19 1 0 -3.531419 -0.000011 0.045851 20 1 0 -0.415821 1.347184 -1.723051 21 1 0 -0.415744 -1.347104 -1.723063 22 8 0 -1.823374 -1.149179 -0.185983 23 8 0 -1.823370 1.149172 -0.185904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282162 1.0116797 0.9432125 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 650.1602590335 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\sw4913\Desktop\Computational\exercise 2 TS opt_freq TS B3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000029 -0.008555 -0.000013 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) = -500.490149068 A.U. after 13 cycles NFock= 13 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 -0.000394397 0.000459769 0.000594749 2 6 -0.000393713 -0.000461612 0.000598067 3 6 0.000539051 -0.000002320 -0.000939445 4 6 -0.000504416 0.000109402 0.000203342 5 6 -0.000501933 -0.000109927 0.000202935 6 6 0.000538471 0.000004437 -0.000936153 7 1 -0.000030962 0.000000603 0.000052789 8 1 -0.000031543 -0.000000635 0.000052910 9 1 -0.000221703 0.000046712 0.000262443 10 1 -0.000050270 0.000022092 -0.000075954 11 1 0.000090426 0.000019494 0.000022722 12 1 -0.000220563 -0.000046394 0.000261809 13 1 -0.000050223 -0.000021803 -0.000074689 14 1 0.000091457 -0.000019613 0.000022750 15 6 0.000493292 0.000000539 0.000082151 16 6 -0.000667756 -0.001229827 0.000489022 17 6 -0.000671858 0.001229896 0.000492576 18 1 0.000191744 0.000000010 -0.000208007 19 1 0.000063629 0.000000162 -0.000240676 20 1 0.000240351 0.000255920 -0.000525561 21 1 0.000240851 -0.000256102 -0.000526642 22 8 0.000627254 -0.000156311 0.000094341 23 8 0.000622813 0.000155510 0.000094519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229896 RMS 0.000401558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853929 RMS 0.000236002 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 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03486 Eigenvalues --- 0.03606 0.04080 0.04361 0.04643 0.05189 Eigenvalues --- 0.05192 0.05464 0.07201 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08525 0.09197 0.09511 Eigenvalues --- 0.09515 0.10063 0.10656 0.10971 0.11803 Eigenvalues --- 0.11866 0.12690 0.14571 0.18644 0.19024 Eigenvalues --- 0.23549 0.25512 0.25892 0.26125 0.28658 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32087 0.32739 0.33969 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41535 0.41740 0.43849 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56211 -0.56207 0.17465 -0.17455 -0.15438 D82 R21 D5 D11 D44 1 0.15430 0.12449 -0.11762 0.11762 0.11194 RFO step: Lambda0=7.398630045D-06 Lambda=-1.89663967D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396334 RMS(Int)= 0.00047470 Iteration 2 RMS(Cart)= 0.00056898 RMS(Int)= 0.00011879 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R2 2.61440 0.00051 0.00000 -0.00038 -0.00041 2.61399 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 2.61439 0.00051 0.00000 -0.00035 -0.00037 2.61402 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R6 2.86223 0.00019 0.00000 0.00065 0.00067 2.86290 R7 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R8 4.34214 0.00051 0.00000 0.02123 0.02122 4.36336 R9 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R10 2.07630 0.00003 0.00000 0.00012 0.00012 2.07642 R11 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R12 2.86223 0.00019 0.00000 0.00063 0.00066 2.86289 R13 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 R14 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R15 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R16 4.34226 0.00050 0.00000 0.02157 0.02156 4.36383 R17 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R18 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R19 2.69055 0.00008 0.00000 -0.00002 -0.00004 2.69052 R20 2.69056 0.00008 0.00000 0.00000 -0.00002 2.69054 R21 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R22 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R23 2.62500 0.00072 0.00000 0.00073 0.00074 2.62574 R24 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R25 2.62501 0.00072 0.00000 0.00077 0.00078 2.62579 A1 2.06816 0.00000 0.00000 0.00066 0.00068 2.06885 A2 2.09118 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A3 2.09642 0.00003 0.00000 0.00035 0.00034 2.09676 A4 2.06815 0.00000 0.00000 0.00065 0.00067 2.06882 A5 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A6 2.09644 0.00003 0.00000 0.00034 0.00034 2.09677 A7 2.10363 -0.00013 0.00000 0.00024 0.00023 2.10386 A8 2.07909 -0.00001 0.00000 -0.00178 -0.00181 2.07728 A9 1.70797 0.00034 0.00000 -0.00023 -0.00020 1.70777 A10 2.02442 0.00000 0.00000 -0.00025 -0.00022 2.02420 A11 1.64034 -0.00002 0.00000 -0.00102 -0.00106 1.63929 A12 1.72880 -0.00001 0.00000 0.00573 0.00574 1.73454 A13 1.96856 0.00000 0.00000 0.00042 0.00041 1.96897 A14 1.88500 0.00007 0.00000 0.00084 0.00084 1.88584 A15 1.92492 -0.00007 0.00000 -0.00138 -0.00137 1.92355 A16 1.90353 -0.00002 0.00000 0.00128 0.00128 1.90481 A17 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A18 1.83824 0.00000 0.00000 -0.00003 -0.00004 1.83820 A19 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A20 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A21 1.90354 -0.00002 0.00000 0.00127 0.00126 1.90480 A22 1.92489 -0.00007 0.00000 -0.00135 -0.00135 1.92355 A23 1.88504 0.00007 0.00000 0.00080 0.00081 1.88585 A24 1.83822 0.00000 0.00000 -0.00003 -0.00003 1.83819 A25 2.10369 -0.00013 0.00000 0.00022 0.00021 2.10390 A26 2.07908 -0.00001 0.00000 -0.00175 -0.00178 2.07730 A27 1.70791 0.00034 0.00000 -0.00028 -0.00025 1.70766 A28 2.02439 0.00000 0.00000 -0.00022 -0.00019 2.02421 A29 1.64025 -0.00002 0.00000 -0.00101 -0.00105 1.63919 A30 1.72888 -0.00001 0.00000 0.00568 0.00569 1.73457 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91692 0.00009 0.00000 -0.00180 -0.00163 1.91529 A33 1.91691 0.00009 0.00000 -0.00181 -0.00164 1.91527 A34 1.91442 -0.00002 0.00000 0.00094 0.00109 1.91551 A35 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A36 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86876 -0.00012 0.00000 -0.00120 -0.00119 1.86756 A38 1.54349 -0.00001 0.00000 0.00360 0.00357 1.54706 A39 1.80760 0.00078 0.00000 0.00148 0.00160 1.80921 A40 2.22347 -0.00006 0.00000 -0.00598 -0.00592 2.21755 A41 1.90690 -0.00029 0.00000 0.00032 0.00010 1.90700 A42 2.01376 0.00004 0.00000 0.00360 0.00371 2.01747 A43 1.86878 -0.00012 0.00000 -0.00112 -0.00111 1.86768 A44 1.54357 0.00000 0.00000 0.00369 0.00365 1.54722 A45 1.80749 0.00079 0.00000 0.00157 0.00169 1.80918 A46 2.22346 -0.00006 0.00000 -0.00605 -0.00599 2.21747 A47 1.90691 -0.00029 0.00000 0.00027 0.00006 1.90697 A48 2.01375 0.00004 0.00000 0.00357 0.00368 2.01743 A49 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A50 1.86420 0.00037 0.00000 0.00223 0.00141 1.86561 D1 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D2 -2.89247 0.00002 0.00000 -0.00252 -0.00250 -2.89498 D3 2.89260 -0.00002 0.00000 0.00239 0.00237 2.89497 D4 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D5 -0.58829 -0.00023 0.00000 0.00264 0.00264 -0.58565 D6 2.97851 0.00011 0.00000 0.00735 0.00733 2.98584 D7 1.14595 -0.00008 0.00000 0.00132 0.00128 1.14723 D8 2.80315 -0.00020 0.00000 0.00026 0.00027 2.80342 D9 0.08676 0.00014 0.00000 0.00497 0.00497 0.09173 D10 -1.74580 -0.00005 0.00000 -0.00106 -0.00108 -1.74688 D11 0.58834 0.00023 0.00000 -0.00257 -0.00257 0.58577 D12 -2.97854 -0.00011 0.00000 -0.00739 -0.00737 -2.98591 D13 -1.14603 0.00008 0.00000 -0.00129 -0.00125 -1.14728 D14 -2.80307 0.00021 0.00000 -0.00026 -0.00028 -2.80335 D15 -0.08676 -0.00014 0.00000 -0.00508 -0.00508 -0.09184 D16 1.74574 0.00005 0.00000 0.00102 0.00105 1.74679 D17 -0.55769 -0.00022 0.00000 0.00265 0.00266 -0.55503 D18 1.54721 -0.00020 0.00000 0.00509 0.00509 1.55230 D19 -2.73571 -0.00020 0.00000 0.00479 0.00479 -2.73092 D20 2.99648 0.00012 0.00000 0.00769 0.00770 3.00418 D21 -1.18181 0.00014 0.00000 0.01013 0.01013 -1.17168 D22 0.81846 0.00014 0.00000 0.00983 0.00983 0.82829 D23 1.21468 0.00014 0.00000 0.00180 0.00182 1.21650 D24 -2.96361 0.00016 0.00000 0.00424 0.00425 -2.95936 D25 -0.96334 0.00016 0.00000 0.00394 0.00395 -0.95939 D26 0.99281 -0.00011 0.00000 -0.00011 -0.00015 0.99266 D27 -3.04166 -0.00020 0.00000 -0.00544 -0.00542 -3.04708 D28 -1.02138 -0.00009 0.00000 -0.00068 -0.00053 -1.02191 D29 -1.12911 -0.00003 0.00000 -0.00011 -0.00014 -1.12925 D30 1.11961 -0.00012 0.00000 -0.00544 -0.00541 1.11419 D31 3.13988 -0.00001 0.00000 -0.00068 -0.00052 3.13936 D32 3.10986 -0.00003 0.00000 -0.00055 -0.00061 3.10926 D33 -0.92460 -0.00012 0.00000 -0.00588 -0.00588 -0.93048 D34 1.09568 -0.00001 0.00000 -0.00111 -0.00099 1.09469 D35 0.00032 0.00000 0.00000 -0.00016 -0.00016 0.00016 D36 -2.17047 0.00007 0.00000 0.00211 0.00211 -2.16836 D37 2.09463 0.00007 0.00000 0.00200 0.00200 2.09663 D38 -2.09394 -0.00007 0.00000 -0.00237 -0.00236 -2.09630 D39 2.01846 0.00000 0.00000 -0.00009 -0.00009 2.01837 D40 0.00037 0.00000 0.00000 -0.00020 -0.00020 0.00017 D41 2.17114 -0.00007 0.00000 -0.00248 -0.00248 2.16866 D42 0.00036 0.00000 0.00000 -0.00021 -0.00021 0.00015 D43 -2.01773 0.00000 0.00000 -0.00032 -0.00032 -2.01805 D44 0.55721 0.00022 0.00000 -0.00244 -0.00244 0.55477 D45 -2.99688 -0.00011 0.00000 -0.00737 -0.00738 -3.00426 D46 -1.21505 -0.00014 0.00000 -0.00153 -0.00154 -1.21659 D47 2.73521 0.00020 0.00000 -0.00455 -0.00455 2.73067 D48 -0.81888 -0.00014 0.00000 -0.00948 -0.00948 -0.82836 D49 0.96295 -0.00016 0.00000 -0.00364 -0.00364 0.95931 D50 -1.54772 0.00020 0.00000 -0.00485 -0.00484 -1.55256 D51 1.18138 -0.00013 0.00000 -0.00978 -0.00978 1.17160 D52 2.96321 -0.00016 0.00000 -0.00394 -0.00394 2.95927 D53 -0.99310 0.00011 0.00000 0.00026 0.00030 -0.99280 D54 3.04140 0.00020 0.00000 0.00556 0.00554 3.04694 D55 1.02112 0.00009 0.00000 0.00080 0.00065 1.02177 D56 1.12886 0.00003 0.00000 0.00023 0.00026 1.12913 D57 -1.11983 0.00012 0.00000 0.00553 0.00550 -1.11432 D58 -3.14011 0.00001 0.00000 0.00077 0.00062 -3.13949 D59 -3.11015 0.00003 0.00000 0.00070 0.00075 -3.10939 D60 0.92435 0.00012 0.00000 0.00600 0.00600 0.93035 D61 -1.09593 0.00001 0.00000 0.00123 0.00111 -1.09482 D62 -2.00422 -0.00016 0.00000 -0.06483 -0.06473 -2.06895 D63 2.16413 -0.00022 0.00000 -0.06456 -0.06465 2.09947 D64 0.08216 -0.00009 0.00000 -0.06712 -0.06711 0.01505 D65 2.00425 0.00016 0.00000 0.06486 0.06477 2.06902 D66 -2.16410 0.00022 0.00000 0.06458 0.06467 -2.09942 D67 -0.08213 0.00009 0.00000 0.06714 0.06713 -0.01500 D68 0.00017 0.00000 0.00000 -0.00009 -0.00009 0.00008 D69 -1.77089 0.00014 0.00000 -0.00126 -0.00125 -1.77215 D70 1.94690 0.00071 0.00000 0.00131 0.00135 1.94825 D71 1.77111 -0.00014 0.00000 0.00094 0.00093 1.77204 D72 0.00005 0.00000 0.00000 -0.00024 -0.00024 -0.00019 D73 -2.56535 0.00058 0.00000 0.00233 0.00237 -2.56298 D74 -1.94668 -0.00071 0.00000 -0.00136 -0.00140 -1.94808 D75 2.56545 -0.00058 0.00000 -0.00253 -0.00257 2.56288 D76 0.00005 0.00000 0.00000 0.00004 0.00004 0.00009 D77 -1.93562 -0.00019 0.00000 -0.04146 -0.04145 -1.97706 D78 0.05129 -0.00006 0.00000 -0.04197 -0.04198 0.00932 D79 2.69327 -0.00058 0.00000 -0.04733 -0.04738 2.64589 D80 1.93551 0.00018 0.00000 0.04152 0.04151 1.97702 D81 -0.05138 0.00006 0.00000 0.04191 0.04191 -0.00946 D82 -2.69335 0.00058 0.00000 0.04752 0.04758 -2.64577 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178925 0.001800 NO RMS Displacement 0.023921 0.001200 NO Predicted change in Energy=-9.489168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729084 -0.705969 1.517791 2 6 0 -0.728913 0.705521 1.517996 3 6 0 -1.079053 1.366511 0.354400 4 6 0 -2.114455 0.779344 -0.582804 5 6 0 -2.114567 -0.778883 -0.583098 6 6 0 -1.079402 -1.366560 0.354039 7 1 0 -0.244765 -1.246388 2.327703 8 1 0 -0.244451 1.245591 2.328054 9 1 0 -0.941785 2.445227 0.297920 10 1 0 -3.103171 1.139579 -0.266546 11 1 0 -1.973470 -1.172007 -1.598895 12 1 0 -0.942333 -2.445284 0.297229 13 1 0 -3.103391 -1.139090 -0.267140 14 1 0 -1.973452 1.172825 -1.598475 15 6 0 2.517601 -0.000106 0.222786 16 6 0 0.708439 -0.691076 -0.942080 17 6 0 0.708435 0.691236 -0.941879 18 1 0 2.548428 -0.000241 1.319409 19 1 0 3.540083 -0.000100 -0.185182 20 1 0 0.351885 -1.342266 -1.727573 21 1 0 0.352003 1.342589 -1.727299 22 8 0 1.815583 1.149507 -0.238359 23 8 0 1.815495 -1.149578 -0.238613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402317 1.383279 0.000000 4 C 2.921969 2.517644 1.514983 0.000000 5 C 2.517660 2.922000 2.560059 1.558226 0.000000 6 C 1.383265 2.402324 2.733071 2.560061 1.514978 7 H 1.087463 2.167942 3.378935 4.008788 3.491058 8 H 2.167944 1.087461 2.146274 3.491044 4.008819 9 H 3.385759 2.135527 1.088881 2.219459 3.542103 10 H 3.496598 3.001682 2.129348 1.098794 2.181292 11 H 3.388129 3.845652 3.325569 2.204561 1.098316 12 H 2.135524 3.385763 3.814674 3.542111 2.219460 13 H 3.001817 3.496776 3.280593 2.181290 1.098795 14 H 3.845703 3.388162 2.156660 1.098316 2.204556 15 C 3.565984 3.565856 3.849789 4.765758 4.765807 16 C 2.849150 3.173080 3.018219 3.203114 2.847093 17 C 3.173108 2.849062 2.308992 2.846999 3.203016 18 H 3.358495 3.358348 3.994730 5.095944 5.096012 19 H 4.650178 4.650059 4.847184 5.721839 5.721880 20 H 3.479332 3.986888 3.704006 3.448848 2.776798 21 H 3.986972 3.479393 2.526255 2.776784 3.448740 22 O 3.605854 3.123519 2.962663 3.962432 4.391311 23 O 3.123560 3.605701 3.880821 4.391322 3.962508 6 7 8 9 10 6 C 0.000000 7 H 2.146255 0.000000 8 H 3.378936 2.491979 0.000000 9 H 3.814683 4.270114 2.459033 0.000000 10 H 3.280472 4.538001 3.862055 2.587456 0.000000 11 H 2.156655 4.290935 4.924958 4.212679 2.897379 12 H 1.088880 2.459020 4.270110 4.890511 4.223542 13 H 2.129351 3.862184 4.538201 4.223643 2.278669 14 H 3.325675 4.925020 4.290963 2.505924 1.746826 15 C 3.850046 3.689791 3.689558 4.237056 5.755988 16 C 2.309238 3.450863 3.918220 3.754628 4.282057 17 C 3.018326 3.918309 3.450762 2.708654 3.896848 18 H 3.994987 3.220476 3.220191 4.382389 5.979549 19 H 4.847434 4.710934 4.710711 5.128367 6.740795 20 H 2.526318 4.100055 4.847755 4.485678 4.497951 21 H 3.704103 4.847884 4.100128 2.644089 3.756759 22 O 3.881040 4.070629 3.292331 3.093471 4.918845 23 O 2.962895 3.292419 4.070379 4.562135 5.425338 11 12 13 14 15 11 H 0.000000 12 H 2.505946 0.000000 13 H 1.746819 2.587437 0.000000 14 H 2.344832 4.212792 2.897268 0.000000 15 C 4.986139 4.237402 5.756115 4.986212 0.000000 16 C 2.802737 2.708907 3.896961 3.331294 2.259960 17 C 3.331059 3.754754 4.281983 2.802778 2.259973 18 H 5.507912 4.382750 5.979730 5.507952 1.097056 19 H 5.811301 5.128713 6.740902 5.811388 1.100867 20 H 2.335127 2.644138 3.756737 3.427761 3.208679 21 H 3.427463 4.485755 4.497838 2.335200 3.208656 22 O 4.647301 4.562398 5.425386 4.025823 1.423760 23 O 4.025807 3.093799 4.918980 4.647462 1.423772 16 17 18 19 20 16 C 0.000000 17 C 1.382312 0.000000 18 H 2.996189 2.996187 0.000000 19 H 3.011404 3.011440 1.801992 0.000000 20 H 1.080823 2.208976 3.988726 3.787478 0.000000 21 H 2.208938 1.080828 3.988722 3.787452 2.684855 22 O 2.260252 1.389507 2.070174 2.073240 3.251016 23 O 1.389483 2.260257 2.070169 2.073248 2.096732 21 22 23 21 H 0.000000 22 O 2.096733 0.000000 23 O 3.250982 2.299085 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 0.795447 0.705894 1.472152 2 6 0 0.795310 -0.705596 1.472280 3 6 0 1.091825 -1.366510 0.293836 4 6 0 2.083227 -0.779268 -0.689750 5 6 0 2.083299 0.778958 -0.689957 6 6 0 1.092111 1.366561 0.293622 7 1 0 0.348705 1.246256 2.303419 8 1 0 0.348448 -1.245722 2.303635 9 1 0 0.952133 -2.445226 0.243635 10 1 0 3.085390 -1.139502 -0.419109 11 1 0 1.895840 1.172140 -1.698206 12 1 0 0.952566 2.445285 0.243211 13 1 0 3.085545 1.139166 -0.419576 14 1 0 1.895882 -1.172693 -1.697925 15 6 0 -2.507106 0.000044 0.327094 16 6 0 -0.753180 0.691118 -0.919332 17 6 0 -0.753143 -0.691195 -0.919213 18 1 0 -2.487698 0.000114 1.423978 19 1 0 -3.547193 0.000042 -0.033638 20 1 0 -0.432969 1.342361 -1.720285 21 1 0 -0.433031 -1.342494 -1.720166 22 8 0 -1.826917 -1.149528 -0.165774 23 8 0 -1.826878 1.149557 -0.165895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294130 1.0021341 0.9342843 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 648.8482595292 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\sw4913\Desktop\Computational\exercise 2 TS opt_freq TS B3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000010 -0.002199 0.000006 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) = -500.490276853 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -0.000113295 -0.000065617 -0.000096315 2 6 -0.000114579 0.000067352 -0.000101165 3 6 -0.000054459 0.000023044 0.000093160 4 6 0.000070103 -0.000080241 -0.000036171 5 6 0.000067967 0.000079438 -0.000035794 6 6 -0.000052418 -0.000023531 0.000087281 7 1 0.000005431 -0.000015829 -0.000026683 8 1 0.000005266 0.000016149 -0.000026453 9 1 0.000003092 -0.000012921 -0.000034984 10 1 0.000041792 -0.000015296 0.000016654 11 1 -0.000024633 0.000015107 0.000009590 12 1 0.000001899 0.000012553 -0.000034129 13 1 0.000042067 0.000015458 0.000016215 14 1 -0.000024937 -0.000015387 0.000009811 15 6 0.000012108 -0.000000650 0.000305848 16 6 0.000088804 0.000198088 -0.000085456 17 6 0.000096518 -0.000198523 -0.000089105 18 1 0.000162935 0.000000028 -0.000376786 19 1 -0.000007723 -0.000000138 -0.000180883 20 1 -0.000046978 -0.000072189 0.000103852 21 1 -0.000049249 0.000072843 0.000105786 22 8 -0.000055992 -0.000159757 0.000187653 23 8 -0.000053721 0.000160017 0.000188075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376786 RMS 0.000099589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371660 RMS 0.000069831 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 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03216 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05190 0.05474 0.07200 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09505 Eigenvalues --- 0.09514 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29951 0.30414 0.31514 0.31907 Eigenvalues --- 0.32076 0.32721 0.33950 0.35270 0.35274 Eigenvalues --- 0.35973 0.36063 0.37483 0.38794 0.39111 Eigenvalues --- 0.41533 0.41726 0.43839 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56189 -0.56182 0.17441 -0.17433 -0.15278 D82 R21 D11 D5 D44 1 0.15272 0.12459 0.11760 -0.11760 0.11189 RFO step: Lambda0=2.234190920D-07 Lambda=-1.56413229D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03940306 RMS(Int)= 0.00175758 Iteration 2 RMS(Cart)= 0.00211933 RMS(Int)= 0.00049812 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00049812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R2 2.61399 -0.00015 0.00000 0.00008 0.00000 2.61399 R3 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R4 2.61402 -0.00015 0.00000 -0.00008 -0.00016 2.61386 R5 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05467 R6 2.86290 -0.00005 0.00000 -0.00018 -0.00007 2.86284 R7 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R8 4.36336 0.00002 0.00000 -0.00170 -0.00174 4.36163 R9 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R10 2.07642 -0.00004 0.00000 -0.00016 -0.00016 2.07626 R11 2.07552 -0.00002 0.00000 0.00009 0.00009 2.07560 R12 2.86289 -0.00005 0.00000 -0.00010 0.00002 2.86291 R13 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07559 R14 2.07642 -0.00004 0.00000 -0.00019 -0.00019 2.07624 R15 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R16 4.36383 0.00002 0.00000 -0.00430 -0.00434 4.35949 R17 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R18 2.08034 0.00006 0.00000 0.00402 0.00402 2.08435 R19 2.69052 -0.00011 0.00000 -0.00264 -0.00272 2.68779 R20 2.69054 -0.00012 0.00000 -0.00281 -0.00289 2.68765 R21 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R22 2.04246 -0.00002 0.00000 0.00058 0.00058 2.04304 R23 2.62574 0.00005 0.00000 0.00018 0.00022 2.62596 R24 2.04247 -0.00002 0.00000 0.00052 0.00052 2.04299 R25 2.62579 0.00005 0.00000 -0.00013 -0.00010 2.62569 A1 2.06885 0.00000 0.00000 -0.00024 -0.00016 2.06869 A2 2.09069 0.00002 0.00000 0.00049 0.00044 2.09113 A3 2.09676 -0.00003 0.00000 0.00043 0.00039 2.09715 A4 2.06882 0.00000 0.00000 -0.00008 0.00000 2.06882 A5 2.09070 0.00002 0.00000 0.00046 0.00040 2.09110 A6 2.09677 -0.00003 0.00000 0.00036 0.00032 2.09709 A7 2.10386 -0.00002 0.00000 0.00083 0.00079 2.10465 A8 2.07728 0.00002 0.00000 -0.00004 -0.00014 2.07713 A9 1.70777 0.00006 0.00000 -0.00326 -0.00314 1.70463 A10 2.02420 0.00000 0.00000 -0.00087 -0.00073 2.02347 A11 1.63929 -0.00007 0.00000 0.00191 0.00174 1.64103 A12 1.73454 0.00000 0.00000 0.00171 0.00174 1.73628 A13 1.96897 0.00002 0.00000 0.00002 -0.00003 1.96895 A14 1.88584 -0.00003 0.00000 0.00007 0.00008 1.88592 A15 1.92355 0.00002 0.00000 -0.00021 -0.00020 1.92335 A16 1.90481 0.00000 0.00000 0.00029 0.00028 1.90508 A17 1.93702 -0.00001 0.00000 -0.00004 0.00000 1.93702 A18 1.83820 0.00001 0.00000 -0.00013 -0.00014 1.83807 A19 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96894 A20 1.93703 -0.00001 0.00000 -0.00007 -0.00003 1.93699 A21 1.90480 0.00000 0.00000 0.00033 0.00032 1.90512 A22 1.92355 0.00002 0.00000 -0.00020 -0.00019 1.92336 A23 1.88585 -0.00002 0.00000 0.00000 0.00001 1.88586 A24 1.83819 0.00001 0.00000 -0.00005 -0.00005 1.83814 A25 2.10390 -0.00002 0.00000 0.00054 0.00051 2.10441 A26 2.07730 0.00002 0.00000 -0.00014 -0.00024 2.07706 A27 1.70766 0.00006 0.00000 -0.00267 -0.00254 1.70512 A28 2.02421 0.00000 0.00000 -0.00095 -0.00081 2.02340 A29 1.63919 -0.00007 0.00000 0.00243 0.00227 1.64146 A30 1.73457 0.00000 0.00000 0.00168 0.00171 1.73628 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A32 1.91529 0.00006 0.00000 -0.00207 -0.00136 1.91393 A33 1.91527 0.00006 0.00000 -0.00190 -0.00120 1.91407 A34 1.91551 -0.00001 0.00000 0.00207 0.00270 1.91822 A35 1.91551 -0.00001 0.00000 0.00208 0.00271 1.91822 A36 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A37 1.86756 0.00000 0.00000 0.00043 0.00045 1.86802 A38 1.54706 -0.00014 0.00000 -0.00054 -0.00065 1.54641 A39 1.80921 0.00017 0.00000 -0.00679 -0.00626 1.80295 A40 2.21755 0.00009 0.00000 0.00061 0.00085 2.21840 A41 1.90700 -0.00006 0.00000 -0.00083 -0.00172 1.90529 A42 2.01747 -0.00004 0.00000 0.00393 0.00440 2.02187 A43 1.86768 0.00000 0.00000 -0.00024 -0.00021 1.86746 A44 1.54722 -0.00014 0.00000 -0.00144 -0.00155 1.54567 A45 1.80918 0.00017 0.00000 -0.00681 -0.00628 1.80290 A46 2.21747 0.00009 0.00000 0.00109 0.00133 2.21880 A47 1.90697 -0.00006 0.00000 -0.00061 -0.00151 1.90546 A48 2.01743 -0.00004 0.00000 0.00417 0.00464 2.02207 A49 1.86561 0.00011 0.00000 0.00168 -0.00176 1.86385 A50 1.86561 0.00011 0.00000 0.00171 -0.00171 1.86390 D1 -0.00002 0.00000 0.00000 0.00022 0.00022 0.00020 D2 -2.89498 0.00002 0.00000 -0.00315 -0.00310 -2.89807 D3 2.89497 -0.00002 0.00000 0.00334 0.00329 2.89826 D4 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D5 -0.58565 0.00000 0.00000 0.00062 0.00060 -0.58505 D6 2.98584 0.00000 0.00000 0.00228 0.00222 2.98806 D7 1.14723 -0.00004 0.00000 0.00197 0.00183 1.14906 D8 2.80342 0.00002 0.00000 -0.00252 -0.00248 2.80094 D9 0.09173 0.00001 0.00000 -0.00085 -0.00086 0.09086 D10 -1.74688 -0.00003 0.00000 -0.00116 -0.00125 -1.74813 D11 0.58577 0.00000 0.00000 -0.00139 -0.00138 0.58439 D12 -2.98591 0.00000 0.00000 -0.00183 -0.00177 -2.98768 D13 -1.14728 0.00004 0.00000 -0.00183 -0.00168 -1.14896 D14 -2.80335 -0.00002 0.00000 0.00201 0.00196 -2.80138 D15 -0.09184 -0.00001 0.00000 0.00156 0.00157 -0.09027 D16 1.74679 0.00003 0.00000 0.00157 0.00166 1.74845 D17 -0.55503 0.00000 0.00000 0.00162 0.00165 -0.55338 D18 1.55230 -0.00001 0.00000 0.00204 0.00203 1.55433 D19 -2.73092 -0.00001 0.00000 0.00181 0.00182 -2.72910 D20 3.00418 -0.00001 0.00000 0.00187 0.00190 3.00608 D21 -1.17168 -0.00002 0.00000 0.00229 0.00229 -1.16939 D22 0.82829 -0.00002 0.00000 0.00206 0.00207 0.83036 D23 1.21650 0.00003 0.00000 -0.00089 -0.00082 1.21568 D24 -2.95936 0.00001 0.00000 -0.00046 -0.00044 -2.95980 D25 -0.95939 0.00002 0.00000 -0.00069 -0.00066 -0.96004 D26 0.99266 -0.00003 0.00000 0.00181 0.00165 0.99431 D27 -3.04708 0.00001 0.00000 0.00238 0.00244 -3.04463 D28 -1.02191 -0.00005 0.00000 0.00569 0.00627 -1.01564 D29 -1.12925 -0.00001 0.00000 0.00111 0.00101 -1.12825 D30 1.11419 0.00003 0.00000 0.00169 0.00180 1.11599 D31 3.13936 -0.00003 0.00000 0.00500 0.00562 -3.13820 D32 3.10926 0.00000 0.00000 0.00131 0.00108 3.11034 D33 -0.93048 0.00004 0.00000 0.00188 0.00188 -0.92860 D34 1.09469 -0.00002 0.00000 0.00519 0.00570 1.10039 D35 0.00016 0.00000 0.00000 -0.00086 -0.00086 -0.00070 D36 -2.16836 -0.00003 0.00000 -0.00053 -0.00055 -2.16891 D37 2.09663 -0.00002 0.00000 -0.00063 -0.00065 2.09597 D38 -2.09630 0.00002 0.00000 -0.00116 -0.00113 -2.09744 D39 2.01837 0.00000 0.00000 -0.00083 -0.00083 2.01754 D40 0.00017 0.00000 0.00000 -0.00093 -0.00093 -0.00077 D41 2.16866 0.00003 0.00000 -0.00115 -0.00113 2.16753 D42 0.00015 0.00000 0.00000 -0.00083 -0.00083 -0.00068 D43 -2.01805 0.00000 0.00000 -0.00092 -0.00093 -2.01898 D44 0.55477 0.00000 0.00000 -0.00014 -0.00017 0.55460 D45 -3.00426 0.00001 0.00000 -0.00158 -0.00162 -3.00587 D46 -1.21659 -0.00003 0.00000 0.00139 0.00133 -1.21526 D47 2.73067 0.00001 0.00000 -0.00039 -0.00039 2.73027 D48 -0.82836 0.00002 0.00000 -0.00183 -0.00184 -0.83020 D49 0.95931 -0.00002 0.00000 0.00114 0.00111 0.96041 D50 -1.55256 0.00001 0.00000 -0.00056 -0.00055 -1.55311 D51 1.17160 0.00002 0.00000 -0.00199 -0.00199 1.16961 D52 2.95927 -0.00001 0.00000 0.00098 0.00095 2.96022 D53 -0.99280 0.00003 0.00000 -0.00117 -0.00102 -0.99381 D54 3.04694 -0.00001 0.00000 -0.00172 -0.00178 3.04516 D55 1.02177 0.00005 0.00000 -0.00501 -0.00559 1.01618 D56 1.12913 0.00001 0.00000 -0.00056 -0.00046 1.12867 D57 -1.11432 -0.00003 0.00000 -0.00111 -0.00122 -1.11555 D58 -3.13949 0.00003 0.00000 -0.00440 -0.00503 3.13867 D59 -3.10939 0.00000 0.00000 -0.00073 -0.00051 -3.10990 D60 0.93035 -0.00004 0.00000 -0.00128 -0.00127 0.92907 D61 -1.09482 0.00002 0.00000 -0.00457 -0.00508 -1.09990 D62 -2.06895 -0.00016 0.00000 -0.13480 -0.13438 -2.20333 D63 2.09947 -0.00019 0.00000 -0.13397 -0.13435 1.96513 D64 0.01505 -0.00010 0.00000 -0.13796 -0.13787 -0.12282 D65 2.06902 0.00016 0.00000 0.13433 0.13391 2.20293 D66 -2.09942 0.00019 0.00000 0.13361 0.13399 -1.96544 D67 -0.01500 0.00010 0.00000 0.13759 0.13750 0.12250 D68 0.00008 0.00000 0.00000 -0.00037 -0.00037 -0.00029 D69 -1.77215 0.00014 0.00000 0.00125 0.00127 -1.77088 D70 1.94825 0.00018 0.00000 -0.00866 -0.00844 1.93981 D71 1.77204 -0.00014 0.00000 -0.00044 -0.00046 1.77158 D72 -0.00019 0.00000 0.00000 0.00118 0.00118 0.00099 D73 -2.56298 0.00003 0.00000 -0.00873 -0.00853 -2.57151 D74 -1.94808 -0.00018 0.00000 0.00767 0.00745 -1.94063 D75 2.56288 -0.00003 0.00000 0.00929 0.00909 2.57197 D76 0.00009 0.00000 0.00000 -0.00062 -0.00062 -0.00053 D77 -1.97706 -0.00013 0.00000 -0.08244 -0.08227 -2.05934 D78 0.00932 -0.00006 0.00000 -0.08562 -0.08551 -0.07620 D79 2.64589 -0.00005 0.00000 -0.07954 -0.07962 2.56627 D80 1.97702 0.00013 0.00000 0.08274 0.08258 2.05960 D81 -0.00946 0.00007 0.00000 0.08660 0.08650 0.07703 D82 -2.64577 0.00005 0.00000 0.07886 0.07894 -2.56683 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300754 0.001800 NO RMS Displacement 0.039289 0.001200 NO Predicted change in Energy=-9.001319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758056 -0.705714 1.524608 2 6 0 -0.758264 0.705584 1.524851 3 6 0 -1.094410 1.366475 0.357181 4 6 0 -2.116730 0.779143 -0.594118 5 6 0 -2.116789 -0.778768 -0.594116 6 6 0 -1.093815 -1.366171 0.356499 7 1 0 -0.286341 -1.246348 2.341539 8 1 0 -0.286708 1.246049 2.341993 9 1 0 -0.958260 2.445501 0.303126 10 1 0 -3.109645 1.139662 -0.291953 11 1 0 -1.962203 -1.172061 -1.607927 12 1 0 -0.957680 -2.445189 0.302164 13 1 0 -3.109477 -1.139246 -0.291196 14 1 0 -1.961430 1.172455 -1.607817 15 6 0 2.554194 -0.000510 0.197044 16 6 0 0.712185 -0.691021 -0.910194 17 6 0 0.712671 0.691280 -0.910009 18 1 0 2.707580 -0.000810 1.281975 19 1 0 3.526739 -0.000445 -0.323292 20 1 0 0.367726 -1.343019 -1.700821 21 1 0 0.368000 1.344057 -1.699865 22 8 0 1.803305 1.147172 -0.179759 23 8 0 1.803067 -1.147690 -0.180527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411298 0.000000 3 C 2.402080 1.383194 0.000000 4 C 2.922293 2.518109 1.514948 0.000000 5 C 2.518032 2.922142 2.559744 1.557911 0.000000 6 C 1.383263 2.402043 2.732646 2.559767 1.514988 7 H 1.087279 2.167886 3.378979 4.008868 3.491023 8 H 2.167871 1.087285 2.146244 3.491093 4.008718 9 H 3.385595 2.135397 1.088924 2.218974 3.541630 10 H 3.497897 3.003031 2.129317 1.098707 2.181156 11 H 3.388248 3.845688 3.325489 2.204288 1.098357 12 H 2.135414 3.385573 3.814512 3.541615 2.218966 13 H 3.002379 3.497089 3.280171 2.181175 1.098697 14 H 3.845480 3.388095 2.156521 1.098361 2.204313 15 C 3.637408 3.637859 3.899564 4.801180 4.801010 16 C 2.844308 3.168938 3.017170 3.203755 2.847929 17 C 3.168910 2.844714 2.308073 2.848337 3.204165 18 H 3.544911 3.545427 4.144857 5.234694 5.234450 19 H 4.719280 4.719677 4.866880 5.703494 5.703379 20 H 3.475188 3.983664 3.703318 3.449766 2.777767 21 H 3.983314 3.474897 2.524001 2.777713 3.450108 22 O 3.591465 3.108428 2.955190 3.959017 4.387262 23 O 3.108405 3.592124 3.873697 4.387318 3.958842 6 7 8 9 10 6 C 0.000000 7 H 2.146336 0.000000 8 H 3.378950 2.492397 0.000000 9 H 3.814455 4.270404 2.458993 0.000000 10 H 3.280741 4.538653 3.862378 2.586077 0.000000 11 H 2.156559 4.290957 4.925079 4.212692 2.896977 12 H 1.088928 2.459058 4.270404 4.890690 4.223161 13 H 2.129296 3.861718 4.537769 4.222720 2.278908 14 H 3.325044 4.924829 4.290817 2.505733 1.746703 15 C 3.898516 3.770890 3.771663 4.281537 5.798119 16 C 2.306941 3.446624 3.914939 3.755037 4.282524 17 C 3.016710 3.914715 3.447034 2.709428 3.897838 18 H 4.143829 3.411394 3.412339 4.514528 6.133354 19 H 4.865885 4.815930 4.816624 5.146869 6.733678 20 H 2.523728 4.096074 4.845193 4.486303 4.498969 21 H 3.702820 4.844720 4.095713 2.642748 3.757395 22 O 3.872695 4.056168 3.276761 3.089511 4.914237 23 O 2.954328 3.276611 4.057124 4.557397 5.420253 11 12 13 14 15 11 H 0.000000 12 H 2.505667 0.000000 13 H 1.746738 2.586077 0.000000 14 H 2.344516 4.212231 2.897492 0.000000 15 C 5.002828 4.280276 5.797609 5.002422 0.000000 16 C 2.805455 2.708388 3.897328 3.332782 2.257383 17 C 3.333778 3.754580 4.282823 2.805224 2.257287 18 H 5.615179 4.513220 6.132622 5.614900 1.095720 19 H 5.757729 5.145676 6.733294 5.757229 1.102992 20 H 2.338039 2.642618 3.757593 3.429464 3.191373 21 H 3.430619 4.485971 4.499332 2.337555 3.191484 22 O 4.647317 4.556352 5.419922 4.026564 1.422318 23 O 4.026826 3.088401 4.913798 4.646684 1.422242 16 17 18 19 20 16 C 0.000000 17 C 1.382301 0.000000 18 H 3.043616 3.043590 0.000000 19 H 2.956867 2.956636 1.802193 0.000000 20 H 1.081130 2.209692 4.021630 3.698574 0.000000 21 H 2.209884 1.081106 4.021650 3.698684 2.687076 22 O 2.258989 1.389455 2.066939 2.075536 3.252009 23 O 1.389599 2.258964 2.066976 2.075475 2.099917 21 22 23 21 H 0.000000 22 O 2.099902 0.000000 23 O 3.252170 2.294862 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 0.810439 0.705093 1.470876 2 6 0 0.810954 -0.706205 1.470371 3 6 0 1.100303 -1.366416 0.289853 4 6 0 2.083662 -0.778358 -0.701237 5 6 0 2.083391 0.779554 -0.700421 6 6 0 1.099104 1.366230 0.290628 7 1 0 0.371637 1.245197 2.306291 8 1 0 0.372548 -1.247200 2.305424 9 1 0 0.962329 -2.445446 0.240717 10 1 0 3.087936 -1.138802 -0.439186 11 1 0 1.888327 1.173332 -1.707037 12 1 0 0.960679 2.445244 0.242342 13 1 0 3.087317 1.140105 -0.437229 14 1 0 1.888054 -1.171183 -1.708125 15 6 0 -2.552075 -0.000195 0.276384 16 6 0 -0.755936 0.691313 -0.903227 17 6 0 -0.756123 -0.690987 -0.903746 18 1 0 -2.661977 -0.000490 1.366578 19 1 0 -3.544638 -0.000217 -0.204666 20 1 0 -0.443489 1.343798 -1.706647 21 1 0 -0.443158 -1.343278 -1.707089 22 8 0 -1.816603 -1.147508 -0.130729 23 8 0 -1.816881 1.147354 -0.130304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399455 0.9975072 0.9284143 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 648.5646286474 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\sw4913\Desktop\Computational\exercise 2 TS opt_freq TS B3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000224 -0.000520 -0.000085 Ang= -0.07 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) = -500.490424224 A.U. after 12 cycles NFock= 12 Conv=0.35D-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 -0.000106485 -0.000191288 -0.000150443 2 6 -0.000109178 0.000183782 -0.000125366 3 6 -0.000009935 0.000054236 0.000128654 4 6 0.000198104 -0.000072303 -0.000065647 5 6 0.000215744 0.000071440 -0.000067344 6 6 -0.000029411 -0.000046423 0.000156097 7 1 0.000135150 0.000004263 -0.000061973 8 1 0.000133210 -0.000004386 -0.000061855 9 1 0.000031477 -0.000011647 -0.000009582 10 1 0.000006802 0.000023941 0.000032627 11 1 0.000007463 0.000021588 0.000005792 12 1 0.000040592 0.000013815 -0.000015462 13 1 0.000004722 -0.000023986 0.000033914 14 1 0.000008601 -0.000021242 0.000005764 15 6 0.000055219 0.000009896 0.000167714 16 6 -0.000092458 -0.000040917 -0.000603649 17 6 -0.000152081 0.000039752 -0.000577148 18 1 -0.000088330 -0.000001700 -0.000217219 19 1 -0.000221105 0.000002308 -0.000314165 20 1 -0.000199478 0.000015788 0.000086788 21 1 -0.000189052 -0.000018891 0.000077144 22 8 0.000200135 0.000466109 0.000787378 23 8 0.000160293 -0.000474134 0.000787981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787981 RMS 0.000213326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450861 RMS 0.000106688 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 0.02529 0.02832 0.03217 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05190 0.05474 0.07201 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09508 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18629 0.18991 Eigenvalues --- 0.23391 0.25509 0.25892 0.25957 0.28657 Eigenvalues --- 0.29609 0.29902 0.30413 0.31513 0.31906 Eigenvalues --- 0.32032 0.32720 0.33947 0.35270 0.35273 Eigenvalues --- 0.35973 0.36063 0.37399 0.38793 0.39099 Eigenvalues --- 0.41530 0.41665 0.43837 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56176 -0.56173 0.17480 -0.17474 -0.15241 D82 R21 D11 D5 D44 1 0.15230 0.12435 0.11765 -0.11764 0.11194 RFO step: Lambda0=5.818737641D-09 Lambda=-4.50152248D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05900856 RMS(Int)= 0.03255535 Iteration 2 RMS(Cart)= 0.04409576 RMS(Int)= 0.00455822 Iteration 3 RMS(Cart)= 0.00270458 RMS(Int)= 0.00386855 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00386855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00019 0.00000 -0.00036 -0.00132 2.66564 R2 2.61399 -0.00017 0.00000 -0.00180 -0.00226 2.61173 R3 2.05466 0.00001 0.00000 -0.00080 -0.00080 2.05386 R4 2.61386 -0.00015 0.00000 -0.00059 -0.00106 2.61280 R5 2.05467 0.00001 0.00000 -0.00089 -0.00089 2.05378 R6 2.86284 -0.00010 0.00000 -0.00042 0.00047 2.86331 R7 2.05777 -0.00001 0.00000 0.00017 0.00017 2.05794 R8 4.36163 -0.00028 0.00000 -0.03034 -0.03071 4.33091 R9 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94583 R10 2.07626 0.00001 0.00000 0.00003 0.00003 2.07629 R11 2.07560 -0.00001 0.00000 0.00014 0.00014 2.07574 R12 2.86291 -0.00010 0.00000 -0.00120 -0.00032 2.86259 R13 2.07559 -0.00001 0.00000 0.00022 0.00022 2.07581 R14 2.07624 0.00001 0.00000 0.00022 0.00022 2.07646 R15 2.05778 -0.00001 0.00000 0.00010 0.00010 2.05787 R16 4.35949 -0.00028 0.00000 -0.01050 -0.01090 4.34858 R17 2.07061 -0.00023 0.00000 -0.00721 -0.00721 2.06340 R18 2.08435 -0.00005 0.00000 0.00944 0.00944 2.09379 R19 2.68779 0.00006 0.00000 -0.00568 -0.00625 2.68154 R20 2.68765 0.00008 0.00000 -0.00422 -0.00495 2.68270 R21 2.61217 0.00020 0.00000 0.00171 0.00120 2.61337 R22 2.04304 -0.00001 0.00000 0.00107 0.00107 2.04411 R23 2.62596 0.00043 0.00000 0.00584 0.00599 2.63196 R24 2.04299 -0.00001 0.00000 0.00151 0.00151 2.04450 R25 2.62569 0.00045 0.00000 0.00847 0.00883 2.63452 A1 2.06869 0.00002 0.00000 0.00053 0.00116 2.06984 A2 2.09113 0.00001 0.00000 -0.00069 -0.00110 2.09003 A3 2.09715 -0.00003 0.00000 -0.00032 -0.00062 2.09653 A4 2.06882 0.00001 0.00000 -0.00073 -0.00010 2.06872 A5 2.09110 0.00001 0.00000 -0.00037 -0.00078 2.09032 A6 2.09709 -0.00003 0.00000 0.00016 -0.00013 2.09697 A7 2.10465 -0.00001 0.00000 0.00206 0.00172 2.10637 A8 2.07713 0.00001 0.00000 -0.00113 -0.00183 2.07530 A9 1.70463 -0.00004 0.00000 -0.00911 -0.00831 1.69632 A10 2.02347 0.00004 0.00000 -0.00064 0.00046 2.02393 A11 1.64103 -0.00005 0.00000 0.00806 0.00682 1.64785 A12 1.73628 0.00000 0.00000 0.00079 0.00107 1.73735 A13 1.96895 0.00003 0.00000 -0.00019 -0.00047 1.96847 A14 1.88592 -0.00004 0.00000 0.00042 0.00051 1.88643 A15 1.92335 0.00000 0.00000 -0.00110 -0.00101 1.92234 A16 1.90508 0.00000 0.00000 0.00099 0.00090 1.90598 A17 1.93702 -0.00001 0.00000 -0.00033 -0.00008 1.93695 A18 1.83807 0.00001 0.00000 0.00029 0.00025 1.83832 A19 1.96894 0.00004 0.00000 -0.00013 -0.00042 1.96851 A20 1.93699 -0.00001 0.00000 -0.00003 0.00022 1.93722 A21 1.90512 0.00000 0.00000 0.00061 0.00053 1.90565 A22 1.92336 0.00000 0.00000 -0.00111 -0.00103 1.92233 A23 1.88586 -0.00004 0.00000 0.00102 0.00111 1.88697 A24 1.83814 0.00002 0.00000 -0.00032 -0.00036 1.83777 A25 2.10441 -0.00001 0.00000 0.00422 0.00387 2.10828 A26 2.07706 0.00001 0.00000 -0.00041 -0.00115 2.07590 A27 1.70512 -0.00004 0.00000 -0.01361 -0.01280 1.69232 A28 2.02340 0.00004 0.00000 0.00009 0.00120 2.02459 A29 1.64146 -0.00005 0.00000 0.00421 0.00297 1.64443 A30 1.73628 0.00000 0.00000 0.00061 0.00089 1.73717 A31 1.92162 0.00022 0.00000 0.00793 0.00762 1.92925 A32 1.91393 -0.00014 0.00000 -0.00524 0.00075 1.91468 A33 1.91407 -0.00014 0.00000 -0.00669 -0.00069 1.91338 A34 1.91822 -0.00018 0.00000 0.00554 0.01005 1.92826 A35 1.91822 -0.00017 0.00000 0.00552 0.01004 1.92826 A36 1.87728 0.00041 0.00000 -0.00748 -0.02889 1.84839 A37 1.86802 0.00001 0.00000 -0.00157 -0.00127 1.86675 A38 1.54641 -0.00002 0.00000 -0.00535 -0.00582 1.54060 A39 1.80295 -0.00019 0.00000 -0.03097 -0.02659 1.77635 A40 2.21840 -0.00001 0.00000 0.00565 0.00701 2.22541 A41 1.90529 0.00006 0.00000 -0.00441 -0.01153 1.89376 A42 2.02187 0.00005 0.00000 0.01931 0.02280 2.04467 A43 1.86746 0.00001 0.00000 0.00355 0.00380 1.87126 A44 1.54567 -0.00002 0.00000 0.00141 0.00090 1.54656 A45 1.80290 -0.00019 0.00000 -0.02994 -0.02547 1.77743 A46 2.21880 -0.00001 0.00000 0.00196 0.00339 2.22218 A47 1.90546 0.00005 0.00000 -0.00619 -0.01309 1.89238 A48 2.02207 0.00006 0.00000 0.01732 0.02092 2.04299 A49 1.86385 -0.00027 0.00000 -0.01847 -0.04414 1.81971 A50 1.86390 -0.00027 0.00000 -0.01895 -0.04503 1.81887 D1 0.00020 0.00000 0.00000 -0.00209 -0.00209 -0.00189 D2 -2.89807 0.00005 0.00000 0.00212 0.00250 -2.89557 D3 2.89826 -0.00005 0.00000 -0.00435 -0.00473 2.89353 D4 -0.00001 0.00000 0.00000 -0.00014 -0.00014 -0.00015 D5 -0.58505 0.00009 0.00000 0.00840 0.00835 -0.57669 D6 2.98806 -0.00002 0.00000 -0.00181 -0.00228 2.98578 D7 1.14906 0.00001 0.00000 0.00593 0.00479 1.15385 D8 2.80094 0.00013 0.00000 0.01072 0.01107 2.81202 D9 0.09086 0.00003 0.00000 0.00051 0.00044 0.09131 D10 -1.74813 0.00005 0.00000 0.00825 0.00750 -1.74063 D11 0.58439 -0.00009 0.00000 -0.00230 -0.00225 0.58214 D12 -2.98768 0.00001 0.00000 -0.00171 -0.00124 -2.98892 D13 -1.14896 -0.00001 0.00000 -0.00667 -0.00556 -1.15452 D14 -2.80138 -0.00013 0.00000 -0.00661 -0.00695 -2.80834 D15 -0.09027 -0.00003 0.00000 -0.00601 -0.00594 -0.09621 D16 1.74845 -0.00005 0.00000 -0.01098 -0.01026 1.73819 D17 -0.55338 0.00008 0.00000 -0.00019 0.00005 -0.55334 D18 1.55433 0.00007 0.00000 0.00123 0.00122 1.55555 D19 -2.72910 0.00007 0.00000 0.00123 0.00127 -2.72783 D20 3.00608 -0.00001 0.00000 -0.00063 -0.00038 3.00570 D21 -1.16939 -0.00003 0.00000 0.00079 0.00080 -1.16859 D22 0.83036 -0.00003 0.00000 0.00079 0.00084 0.83121 D23 1.21568 0.00000 0.00000 -0.00555 -0.00519 1.21048 D24 -2.95980 -0.00001 0.00000 -0.00414 -0.00401 -2.96381 D25 -0.96004 -0.00001 0.00000 -0.00413 -0.00397 -0.96401 D26 0.99431 0.00000 0.00000 0.00292 0.00173 0.99604 D27 -3.04463 -0.00002 0.00000 0.00629 0.00650 -3.03814 D28 -1.01564 0.00002 0.00000 0.02186 0.02606 -0.98958 D29 -1.12825 0.00002 0.00000 0.00070 0.00001 -1.12824 D30 1.11599 0.00000 0.00000 0.00407 0.00478 1.12077 D31 -3.13820 0.00004 0.00000 0.01964 0.02434 -3.11386 D32 3.11034 -0.00001 0.00000 -0.00058 -0.00219 3.10815 D33 -0.92860 -0.00002 0.00000 0.00279 0.00258 -0.92603 D34 1.10039 0.00002 0.00000 0.01836 0.02214 1.12252 D35 -0.00070 0.00000 0.00000 0.00589 0.00589 0.00519 D36 -2.16891 -0.00002 0.00000 0.00748 0.00739 -2.16152 D37 2.09597 -0.00003 0.00000 0.00752 0.00738 2.10336 D38 -2.09744 0.00003 0.00000 0.00480 0.00493 -2.09251 D39 2.01754 0.00001 0.00000 0.00639 0.00643 2.02397 D40 -0.00077 0.00000 0.00000 0.00643 0.00643 0.00566 D41 2.16753 0.00002 0.00000 0.00405 0.00414 2.17167 D42 -0.00068 0.00000 0.00000 0.00563 0.00564 0.00496 D43 -2.01898 -0.00001 0.00000 0.00567 0.00563 -2.01335 D44 0.55460 -0.00008 0.00000 -0.01020 -0.01044 0.54415 D45 -3.00587 0.00002 0.00000 -0.00046 -0.00069 -3.00657 D46 -1.21526 -0.00001 0.00000 0.00241 0.00207 -1.21320 D47 2.73027 -0.00007 0.00000 -0.01119 -0.01125 2.71902 D48 -0.83020 0.00003 0.00000 -0.00145 -0.00150 -0.83169 D49 0.96041 0.00001 0.00000 0.00142 0.00126 0.96168 D50 -1.55311 -0.00007 0.00000 -0.01159 -0.01160 -1.56471 D51 1.16961 0.00003 0.00000 -0.00185 -0.00185 1.16776 D52 2.96022 0.00000 0.00000 0.00102 0.00091 2.96113 D53 -0.99381 0.00000 0.00000 -0.00688 -0.00569 -0.99951 D54 3.04516 0.00002 0.00000 -0.01058 -0.01075 3.03441 D55 1.01618 -0.00002 0.00000 -0.02637 -0.03064 0.98555 D56 1.12867 -0.00002 0.00000 -0.00397 -0.00327 1.12540 D57 -1.11555 0.00000 0.00000 -0.00767 -0.00832 -1.12387 D58 3.13867 -0.00004 0.00000 -0.02346 -0.02821 3.11046 D59 -3.10990 0.00001 0.00000 -0.00283 -0.00122 -3.11111 D60 0.92907 0.00002 0.00000 -0.00653 -0.00627 0.92280 D61 -1.09990 -0.00001 0.00000 -0.02232 -0.02616 -1.12606 D62 -2.20333 -0.00013 0.00000 -0.36063 -0.35692 -2.56026 D63 1.96513 -0.00021 0.00000 -0.37064 -0.37341 1.59171 D64 -0.12282 -0.00014 0.00000 -0.37600 -0.37389 -0.49670 D65 2.20293 0.00014 0.00000 0.36463 0.36093 2.56385 D66 -1.96544 0.00022 0.00000 0.37370 0.37646 -1.58898 D67 0.12250 0.00015 0.00000 0.37908 0.37694 0.49944 D68 -0.00029 0.00000 0.00000 0.00231 0.00231 0.00202 D69 -1.77088 0.00002 0.00000 -0.00346 -0.00367 -1.77455 D70 1.93981 -0.00019 0.00000 -0.03340 -0.03110 1.90871 D71 1.77158 -0.00002 0.00000 -0.00353 -0.00330 1.76828 D72 0.00099 -0.00001 0.00000 -0.00929 -0.00928 -0.00829 D73 -2.57151 -0.00021 0.00000 -0.03924 -0.03670 -2.60821 D74 -1.94063 0.00019 0.00000 0.04091 0.03865 -1.90198 D75 2.57197 0.00021 0.00000 0.03514 0.03267 2.60464 D76 -0.00053 0.00001 0.00000 0.00519 0.00525 0.00471 D77 -2.05934 -0.00001 0.00000 -0.22090 -0.21745 -2.27678 D78 -0.07620 -0.00008 0.00000 -0.23943 -0.23573 -0.31192 D79 2.56627 0.00009 0.00000 -0.20446 -0.20299 2.36328 D80 2.05960 0.00001 0.00000 0.21830 0.21497 2.27457 D81 0.07703 0.00007 0.00000 0.23126 0.22766 0.30469 D82 -2.56683 -0.00009 0.00000 0.20957 0.20835 -2.35848 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684727 0.001800 NO RMS Displacement 0.100332 0.001200 NO Predicted change in Energy=-4.783613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823835 -0.706369 1.539233 2 6 0 -0.821672 0.704227 1.539332 3 6 0 -1.119962 1.365114 0.362077 4 6 0 -2.110667 0.779758 -0.623662 5 6 0 -2.111079 -0.779109 -0.625535 6 6 0 -1.126070 -1.367267 0.363658 7 1 0 -0.374741 -1.246428 2.368636 8 1 0 -0.371144 1.243045 2.368708 9 1 0 -0.980865 2.444153 0.314346 10 1 0 -3.112932 1.141123 -0.355191 11 1 0 -1.915603 -1.171507 -1.632736 12 1 0 -0.987473 -2.446299 0.315130 13 1 0 -3.115237 -1.140260 -0.363562 14 1 0 -1.919964 1.174183 -1.630947 15 6 0 2.608971 0.002060 0.130544 16 6 0 0.727426 -0.691313 -0.820836 17 6 0 0.724199 0.691617 -0.820257 18 1 0 3.069922 0.002524 1.120383 19 1 0 3.385456 0.001177 -0.659842 20 1 0 0.416343 -1.350300 -1.620228 21 1 0 0.415867 1.347184 -1.623800 22 8 0 1.764389 1.134342 -0.004421 23 8 0 1.764333 -1.131272 -0.001646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410598 0.000000 3 C 2.400923 1.382634 0.000000 4 C 2.922777 2.519078 1.515197 0.000000 5 C 2.519624 2.923953 2.560348 1.558868 0.000000 6 C 1.382066 2.401240 2.732389 2.560069 1.514819 7 H 1.086858 2.166229 3.376653 4.009080 3.492609 8 H 2.166374 1.086814 2.145273 3.492113 4.010233 9 H 3.383902 2.133840 1.089014 2.219577 3.542623 10 H 3.498862 3.004990 2.129924 1.098725 2.182678 11 H 3.386694 3.844096 3.323668 2.205383 1.098473 12 H 2.133673 3.384077 3.814004 3.542646 2.219654 13 H 3.009885 3.504793 3.283987 2.182494 1.098814 14 H 3.845519 3.387886 2.156062 1.098436 2.205160 15 C 3.777623 3.774524 3.976992 4.842378 4.843630 16 C 2.824280 3.149226 3.006828 3.202764 2.846570 17 C 3.149281 2.820911 2.291821 2.843042 3.199962 18 H 3.979863 3.976482 4.470661 5.521258 5.522857 19 H 4.801529 4.799017 4.816994 5.551114 5.551749 20 H 3.454690 3.966936 3.696382 3.451967 2.775525 21 H 3.969725 3.456920 2.510537 2.775901 3.450089 22 O 3.531287 3.042348 2.916686 3.940209 4.366501 23 O 3.041951 3.525775 3.831891 4.365153 3.941075 6 7 8 9 10 6 C 0.000000 7 H 2.144536 0.000000 8 H 3.376961 2.489476 0.000000 9 H 3.814504 4.267070 2.456587 0.000000 10 H 3.279693 4.540631 3.866189 2.586866 0.000000 11 H 2.155754 4.288455 4.922090 4.211634 2.900685 12 H 1.088978 2.456017 4.267119 4.890457 4.223328 13 H 2.130063 3.871240 4.547031 4.226478 2.281399 14 H 3.326814 4.923793 4.289618 2.505772 1.746946 15 C 3.984963 3.933233 3.928168 4.345632 5.854364 16 C 2.301170 3.419891 3.888674 3.746737 4.280537 17 C 3.010674 3.890081 3.416628 2.695542 3.891262 18 H 4.478315 3.870881 3.864989 4.797929 6.457663 19 H 4.824319 4.986710 4.982608 5.097247 6.604645 20 H 2.512992 4.067880 4.822570 4.482482 4.501477 21 H 3.700784 4.826120 4.070669 2.628804 3.755563 22 O 3.840349 3.984388 3.194379 3.058371 4.889923 23 O 2.922938 3.194861 3.976961 4.518808 5.392262 11 12 13 14 15 11 H 0.000000 12 H 2.506133 0.000000 13 H 1.746682 2.587226 0.000000 14 H 2.345695 4.214813 2.896824 0.000000 15 C 4.995817 4.354647 5.857951 4.998797 0.000000 16 C 2.806309 2.703937 3.895729 3.338417 2.219482 17 C 3.331653 3.750393 4.278506 2.807434 2.220783 18 H 5.814935 4.807039 6.462525 5.817350 1.091906 19 H 5.515699 5.105215 6.606789 5.519644 1.107988 20 H 2.338824 2.630119 3.754382 3.439690 3.114755 21 H 3.432148 4.485457 4.499364 2.342240 3.113965 22 O 4.637962 4.527234 5.395697 4.027608 1.419012 23 O 4.025419 3.066281 4.892981 4.641529 1.419623 16 17 18 19 20 16 C 0.000000 17 C 1.382934 0.000000 18 H 3.120421 3.121434 0.000000 19 H 2.751470 2.754039 1.807972 0.000000 20 H 1.081696 2.214533 4.047538 3.400656 0.000000 21 H 2.212982 1.081904 4.047549 3.399913 2.697487 22 O 2.252741 1.394127 2.061702 2.083626 3.255996 23 O 1.392771 2.252760 2.061312 2.084155 2.117748 21 22 23 21 H 0.000000 22 O 2.118065 0.000000 23 O 3.254610 2.265616 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 0.837207 0.709441 1.460871 2 6 0 0.833339 -0.701146 1.464776 3 6 0 1.105366 -1.365515 0.283128 4 6 0 2.075287 -0.784018 -0.725304 5 6 0 2.077546 0.774836 -0.731340 6 6 0 1.114814 1.366851 0.277294 7 1 0 0.406761 1.252256 2.298325 8 1 0 0.400153 -1.237202 2.305109 9 1 0 0.963966 -2.444498 0.241284 10 1 0 3.082672 -1.145943 -0.477549 11 1 0 1.860865 1.164823 -1.735134 12 1 0 0.976510 2.445926 0.228890 13 1 0 3.087556 1.135405 -0.492048 14 1 0 1.862424 -1.180858 -1.727187 15 6 0 -2.626040 0.001649 0.128436 16 6 0 -0.764616 0.690124 -0.865145 17 6 0 -0.763051 -0.692803 -0.860950 18 1 0 -3.065534 0.004382 1.127984 19 1 0 -3.419391 0.001432 -0.645019 20 1 0 -0.470051 1.346605 -1.672814 21 1 0 -0.472917 -1.350878 -1.669205 22 8 0 -1.785937 -1.132054 -0.021694 23 8 0 -1.783079 1.133557 -0.024959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696432 0.9967750 0.9246120 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 649.6405406331 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\sw4913\Desktop\Computational\exercise 2 TS opt_freq TS B3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001547 -0.000908 0.000621 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) = -500.489945824 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 -0.000264694 -0.000120148 0.000451531 2 6 -0.000218624 0.000174908 0.000244653 3 6 -0.000037542 0.000190824 -0.000137201 4 6 0.000279764 -0.000429479 -0.000002085 5 6 0.000118124 0.000452195 0.000002144 6 6 0.000141808 -0.000262219 -0.000339533 7 1 0.000125069 0.000007638 -0.000037600 8 1 0.000150219 -0.000011267 -0.000043593 9 1 -0.000077435 -0.000026923 -0.000109057 10 1 0.000098470 -0.000014161 0.000089842 11 1 0.000033549 0.000121981 0.000095953 12 1 -0.000154045 0.000009639 -0.000067020 13 1 0.000116514 0.000010274 0.000082686 14 1 0.000023738 -0.000120718 0.000088667 15 6 -0.001614428 -0.000107215 0.003252522 16 6 -0.002956247 -0.001527109 -0.000447870 17 6 -0.002250789 0.001546095 -0.000640125 18 1 -0.000703849 0.000053482 0.000668415 19 1 -0.002256687 -0.000039938 0.000285074 20 1 0.000076819 -0.000003295 -0.000090628 21 1 0.000007149 0.000034658 -0.000018550 22 8 0.004414135 0.001931188 -0.001644445 23 8 0.004948981 -0.001870407 -0.001683781 ------------------------------------------------------------------- Cartesian Forces: Max 0.004948981 RMS 0.001182968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002508310 RMS 0.000553566 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 0.00021 0.00189 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02529 0.02833 0.03217 0.03481 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09357 Eigenvalues --- 0.09515 0.09999 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12545 0.14558 0.18549 0.18960 Eigenvalues --- 0.22675 0.25203 0.25517 0.25889 0.28338 Eigenvalues --- 0.28657 0.29880 0.30408 0.31508 0.31780 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35270 Eigenvalues --- 0.35972 0.36063 0.36918 0.38790 0.39041 Eigenvalues --- 0.41435 0.41516 0.43834 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D82 1 0.56215 0.56159 -0.17504 0.17478 -0.15546 D79 R21 D5 D11 D17 1 0.15512 -0.12354 0.11775 -0.11775 0.11199 RFO step: Lambda0=9.597073570D-06 Lambda=-1.69114532D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05528516 RMS(Int)= 0.00369991 Iteration 2 RMS(Cart)= 0.00444795 RMS(Int)= 0.00122801 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00122800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66564 0.00053 0.00000 0.00266 0.00231 2.66795 R2 2.61173 0.00050 0.00000 0.00139 0.00122 2.61295 R3 2.05386 0.00002 0.00000 0.00043 0.00043 2.05429 R4 2.61280 0.00036 0.00000 0.00038 0.00021 2.61301 R5 2.05378 0.00002 0.00000 0.00050 0.00050 2.05428 R6 2.86331 -0.00023 0.00000 -0.00152 -0.00123 2.86207 R7 2.05794 -0.00003 0.00000 -0.00023 -0.00023 2.05771 R8 4.33091 -0.00021 0.00000 0.01983 0.01972 4.35063 R9 2.94583 -0.00023 0.00000 -0.00340 -0.00266 2.94317 R10 2.07629 -0.00007 0.00000 0.00001 0.00001 2.07630 R11 2.07574 -0.00012 0.00000 -0.00032 -0.00032 2.07542 R12 2.86259 -0.00018 0.00000 -0.00085 -0.00057 2.86203 R13 2.07581 -0.00013 0.00000 -0.00034 -0.00034 2.07548 R14 2.07646 -0.00009 0.00000 -0.00017 -0.00017 2.07629 R15 2.05787 -0.00003 0.00000 -0.00016 -0.00016 2.05771 R16 4.34858 -0.00020 0.00000 0.00571 0.00559 4.35418 R17 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 R18 2.09379 -0.00178 0.00000 -0.00757 -0.00757 2.08623 R19 2.68154 -0.00036 0.00000 0.00348 0.00336 2.68491 R20 2.68270 -0.00052 0.00000 0.00218 0.00199 2.68469 R21 2.61337 0.00203 0.00000 0.00145 0.00125 2.61462 R22 2.04411 0.00005 0.00000 -0.00064 -0.00064 2.04347 R23 2.63196 0.00251 0.00000 0.00225 0.00227 2.63422 R24 2.04450 0.00003 0.00000 -0.00096 -0.00096 2.04354 R25 2.63452 0.00221 0.00000 -0.00035 -0.00024 2.63427 A1 2.06984 -0.00002 0.00000 -0.00085 -0.00065 2.06920 A2 2.09003 0.00002 0.00000 0.00022 0.00008 2.09010 A3 2.09653 -0.00001 0.00000 0.00006 -0.00004 2.09649 A4 2.06872 0.00003 0.00000 0.00008 0.00028 2.06900 A5 2.09032 -0.00001 0.00000 -0.00009 -0.00023 2.09009 A6 2.09697 -0.00003 0.00000 -0.00021 -0.00030 2.09666 A7 2.10637 -0.00024 0.00000 -0.00075 -0.00086 2.10551 A8 2.07530 0.00012 0.00000 0.00251 0.00227 2.07757 A9 1.69632 0.00019 0.00000 0.00273 0.00301 1.69933 A10 2.02393 0.00012 0.00000 -0.00078 -0.00042 2.02351 A11 1.64785 -0.00013 0.00000 -0.00371 -0.00412 1.64373 A12 1.73735 -0.00008 0.00000 -0.00158 -0.00150 1.73585 A13 1.96847 0.00028 0.00000 0.00118 0.00109 1.96956 A14 1.88643 -0.00015 0.00000 -0.00113 -0.00110 1.88533 A15 1.92234 -0.00004 0.00000 0.00065 0.00068 1.92302 A16 1.90598 -0.00008 0.00000 -0.00044 -0.00047 1.90551 A17 1.93695 -0.00010 0.00000 -0.00046 -0.00037 1.93658 A18 1.83832 0.00009 0.00000 0.00007 0.00006 1.83838 A19 1.96851 0.00024 0.00000 0.00111 0.00100 1.96952 A20 1.93722 -0.00009 0.00000 -0.00064 -0.00055 1.93666 A21 1.90565 -0.00007 0.00000 -0.00008 -0.00011 1.90554 A22 1.92233 -0.00004 0.00000 0.00036 0.00039 1.92272 A23 1.88697 -0.00014 0.00000 -0.00123 -0.00119 1.88578 A24 1.83777 0.00008 0.00000 0.00041 0.00039 1.83817 A25 2.10828 -0.00027 0.00000 -0.00190 -0.00200 2.10628 A26 2.07590 0.00012 0.00000 0.00201 0.00176 2.07766 A27 1.69232 0.00018 0.00000 0.00584 0.00611 1.69843 A28 2.02459 0.00013 0.00000 -0.00152 -0.00115 2.02344 A29 1.64443 -0.00013 0.00000 -0.00176 -0.00217 1.64226 A30 1.73717 -0.00003 0.00000 -0.00093 -0.00085 1.73633 A31 1.92925 0.00120 0.00000 0.00284 0.00268 1.93193 A32 1.91468 -0.00015 0.00000 -0.00185 -0.00026 1.91442 A33 1.91338 -0.00010 0.00000 -0.00031 0.00129 1.91467 A34 1.92826 -0.00162 0.00000 -0.01546 -0.01381 1.91445 A35 1.92826 -0.00166 0.00000 -0.01567 -0.01402 1.91424 A36 1.84839 0.00236 0.00000 0.03150 0.02481 1.87320 A37 1.86675 -0.00010 0.00000 0.00102 0.00112 1.86787 A38 1.54060 0.00032 0.00000 0.00486 0.00467 1.54527 A39 1.77635 0.00029 0.00000 0.01037 0.01171 1.78806 A40 2.22541 -0.00023 0.00000 -0.00460 -0.00411 2.22130 A41 1.89376 -0.00013 0.00000 0.01001 0.00773 1.90149 A42 2.04467 0.00010 0.00000 -0.01443 -0.01326 2.03141 A43 1.87126 -0.00013 0.00000 -0.00276 -0.00269 1.86856 A44 1.54656 0.00029 0.00000 0.00019 -0.00003 1.54654 A45 1.77743 0.00020 0.00000 0.00832 0.00974 1.78716 A46 2.22218 -0.00021 0.00000 -0.00199 -0.00148 2.22071 A47 1.89238 -0.00004 0.00000 0.01137 0.00918 1.90156 A48 2.04299 0.00007 0.00000 -0.01292 -0.01174 2.03125 A49 1.81971 -0.00054 0.00000 0.03689 0.02865 1.84835 A50 1.81887 -0.00056 0.00000 0.03801 0.02957 1.84844 D1 -0.00189 0.00002 0.00000 0.00202 0.00202 0.00012 D2 -2.89557 0.00003 0.00000 0.00306 0.00318 -2.89239 D3 2.89353 0.00000 0.00000 -0.00058 -0.00070 2.89282 D4 -0.00015 0.00000 0.00000 0.00046 0.00046 0.00031 D5 -0.57669 0.00009 0.00000 -0.00275 -0.00277 -0.57947 D6 2.98578 0.00010 0.00000 0.00137 0.00122 2.98700 D7 1.15385 -0.00001 0.00000 -0.00161 -0.00198 1.15186 D8 2.81202 0.00011 0.00000 -0.00017 -0.00006 2.81196 D9 0.09131 0.00012 0.00000 0.00396 0.00394 0.09524 D10 -1.74063 0.00001 0.00000 0.00097 0.00073 -1.73990 D11 0.58214 -0.00012 0.00000 -0.00130 -0.00128 0.58087 D12 -2.98892 -0.00009 0.00000 0.00108 0.00123 -2.98769 D13 -1.15452 -0.00003 0.00000 0.00157 0.00193 -1.15259 D14 -2.80834 -0.00012 0.00000 -0.00232 -0.00243 -2.81077 D15 -0.09621 -0.00009 0.00000 0.00005 0.00008 -0.09614 D16 1.73819 -0.00003 0.00000 0.00055 0.00078 1.73896 D17 -0.55334 0.00004 0.00000 0.00108 0.00115 -0.55219 D18 1.55555 0.00000 0.00000 0.00050 0.00049 1.55604 D19 -2.72783 0.00000 0.00000 0.00030 0.00031 -2.72752 D20 3.00570 0.00001 0.00000 -0.00201 -0.00192 3.00378 D21 -1.16859 -0.00003 0.00000 -0.00259 -0.00258 -1.17118 D22 0.83121 -0.00003 0.00000 -0.00278 -0.00276 0.82844 D23 1.21048 0.00014 0.00000 0.00185 0.00198 1.21246 D24 -2.96381 0.00010 0.00000 0.00127 0.00132 -2.96249 D25 -0.96401 0.00010 0.00000 0.00107 0.00114 -0.96287 D26 0.99604 -0.00004 0.00000 -0.00025 -0.00064 0.99540 D27 -3.03814 -0.00018 0.00000 -0.00291 -0.00281 -3.04094 D28 -0.98958 -0.00004 0.00000 -0.01544 -0.01406 -1.00364 D29 -1.12824 0.00020 0.00000 0.00079 0.00055 -1.12769 D30 1.12077 0.00006 0.00000 -0.00188 -0.00162 1.11915 D31 -3.11386 0.00020 0.00000 -0.01440 -0.01287 -3.12674 D32 3.10815 0.00012 0.00000 0.00271 0.00218 3.11032 D33 -0.92603 -0.00003 0.00000 0.00005 0.00001 -0.92602 D34 1.12252 0.00012 0.00000 -0.01247 -0.01125 1.11128 D35 0.00519 -0.00001 0.00000 -0.00215 -0.00215 0.00304 D36 -2.16152 -0.00006 0.00000 -0.00296 -0.00299 -2.16451 D37 2.10336 -0.00008 0.00000 -0.00304 -0.00308 2.10028 D38 -2.09251 0.00006 0.00000 -0.00119 -0.00114 -2.09365 D39 2.02397 0.00001 0.00000 -0.00199 -0.00198 2.02199 D40 0.00566 0.00000 0.00000 -0.00207 -0.00208 0.00359 D41 2.17167 0.00006 0.00000 -0.00075 -0.00072 2.17095 D42 0.00496 0.00001 0.00000 -0.00156 -0.00156 0.00340 D43 -2.01335 0.00000 0.00000 -0.00164 -0.00165 -2.01500 D44 0.54415 -0.00002 0.00000 0.00328 0.00320 0.54736 D45 -3.00657 -0.00003 0.00000 0.00009 0.00001 -3.00656 D46 -1.21320 -0.00011 0.00000 -0.00215 -0.00228 -1.21547 D47 2.71902 0.00000 0.00000 0.00353 0.00352 2.72254 D48 -0.83169 0.00000 0.00000 0.00034 0.00032 -0.83137 D49 0.96168 -0.00008 0.00000 -0.00191 -0.00196 0.95971 D50 -1.56471 0.00000 0.00000 0.00352 0.00353 -1.56119 D51 1.16776 0.00000 0.00000 0.00033 0.00033 1.16808 D52 2.96113 -0.00008 0.00000 -0.00191 -0.00196 2.95917 D53 -0.99951 0.00006 0.00000 0.00210 0.00249 -0.99702 D54 3.03441 0.00021 0.00000 0.00501 0.00491 3.03932 D55 0.98555 0.00001 0.00000 0.01795 0.01654 1.00208 D56 1.12540 -0.00020 0.00000 0.00078 0.00102 1.12643 D57 -1.12387 -0.00006 0.00000 0.00369 0.00345 -1.12042 D58 3.11046 -0.00025 0.00000 0.01663 0.01507 3.12553 D59 -3.11111 -0.00011 0.00000 -0.00133 -0.00079 -3.11191 D60 0.92280 0.00004 0.00000 0.00157 0.00163 0.92443 D61 -1.12606 -0.00016 0.00000 0.01451 0.01325 -1.11281 D62 -2.56026 0.00026 0.00000 0.18681 0.18781 -2.37244 D63 1.59171 -0.00007 0.00000 0.19464 0.19361 1.78532 D64 -0.49670 0.00139 0.00000 0.20310 0.20339 -0.29331 D65 2.56385 -0.00037 0.00000 -0.19039 -0.19138 2.37247 D66 -1.58898 -0.00002 0.00000 -0.19730 -0.19628 -1.78526 D67 0.49944 -0.00145 0.00000 -0.20563 -0.20593 0.29351 D68 0.00202 0.00000 0.00000 -0.00105 -0.00105 0.00097 D69 -1.77455 -0.00018 0.00000 0.00197 0.00195 -1.77260 D70 1.90871 0.00015 0.00000 0.01226 0.01297 1.92168 D71 1.76828 0.00024 0.00000 0.00422 0.00425 1.77254 D72 -0.00829 0.00006 0.00000 0.00724 0.00725 -0.00104 D73 -2.60821 0.00039 0.00000 0.01752 0.01827 -2.58994 D74 -1.90198 -0.00023 0.00000 -0.01775 -0.01843 -1.92041 D75 2.60464 -0.00042 0.00000 -0.01473 -0.01543 2.58921 D76 0.00471 -0.00008 0.00000 -0.00445 -0.00441 0.00030 D77 -2.27678 0.00142 0.00000 0.11908 0.11995 -2.15684 D78 -0.31192 0.00139 0.00000 0.12853 0.12948 -0.18244 D79 2.36328 0.00087 0.00000 0.11155 0.11183 2.47511 D80 2.27457 -0.00135 0.00000 -0.11701 -0.11784 2.15673 D81 0.30469 -0.00128 0.00000 -0.12186 -0.12274 0.18195 D82 -2.35848 -0.00089 0.00000 -0.11563 -0.11579 -2.47427 Item Value Threshold Converged? Maximum Force 0.002508 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.360808 0.001800 NO RMS Displacement 0.055204 0.001200 NO Predicted change in Energy=-1.112434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787453 -0.706255 1.530056 2 6 0 -0.786285 0.705564 1.530021 3 6 0 -1.108062 1.366539 0.358887 4 6 0 -2.116053 0.779170 -0.606926 5 6 0 -2.115561 -0.778290 -0.608566 6 6 0 -1.110135 -1.366986 0.359072 7 1 0 -0.321135 -1.246118 2.350329 8 1 0 -0.318821 1.244683 2.350126 9 1 0 -0.970361 2.445391 0.305946 10 1 0 -3.113136 1.139484 -0.318476 11 1 0 -1.942014 -1.170096 -1.619813 12 1 0 -0.973579 -2.445985 0.306103 13 1 0 -3.113431 -1.139864 -0.324460 14 1 0 -1.946193 1.173115 -1.617936 15 6 0 2.580896 0.000527 0.174339 16 6 0 0.717202 -0.692158 -0.871564 17 6 0 0.716695 0.691439 -0.871918 18 1 0 2.878991 0.001167 1.226746 19 1 0 3.468271 0.000351 -0.482433 20 1 0 0.388852 -1.347334 -1.666712 21 1 0 0.388531 1.345485 -1.668126 22 8 0 1.783917 1.144750 -0.098112 23 8 0 1.784526 -1.144193 -0.097201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411819 0.000000 3 C 2.402270 1.382745 0.000000 4 C 2.922047 2.517984 1.514544 0.000000 5 C 2.518484 2.922729 2.559552 1.557461 0.000000 6 C 1.382712 2.402387 2.733526 2.559494 1.514519 7 H 1.087084 2.167563 3.378027 4.008600 3.491974 8 H 2.167553 1.087080 2.145410 3.491547 4.009307 9 H 3.385967 2.135238 1.088892 2.218611 3.541176 10 H 3.497517 3.003242 2.128543 1.098729 2.181093 11 H 3.386714 3.843860 3.323439 2.203604 1.098295 12 H 2.135267 3.386047 3.815260 3.541256 2.218547 13 H 3.006230 3.501473 3.281848 2.181111 1.098726 14 H 3.845070 3.387274 2.155854 1.098265 2.203518 15 C 3.699093 3.697683 3.938079 4.824728 4.824542 16 C 2.834072 3.159384 3.013940 3.203463 2.846248 17 C 3.159983 2.833454 2.302255 2.846468 3.201738 18 H 3.746365 3.744649 4.302791 5.377555 5.377868 19 H 4.760314 4.759048 4.849444 5.639745 5.639270 20 H 3.466122 3.976737 3.702555 3.452494 2.777691 21 H 3.977555 3.466675 2.519725 2.778452 3.450153 22 O 3.562175 3.074026 2.936253 3.949975 4.377735 23 O 3.074871 3.560691 3.857312 4.378774 3.950450 6 7 8 9 10 6 C 0.000000 7 H 2.145281 0.000000 8 H 3.378059 2.490801 0.000000 9 H 3.815308 4.269453 2.458633 0.000000 10 H 3.279250 4.539701 3.865320 2.585881 0.000000 11 H 2.155637 4.288945 4.922024 4.210036 2.898132 12 H 1.088895 2.458500 4.269398 4.891377 4.221776 13 H 2.128848 3.868165 4.544152 4.224241 2.279356 14 H 3.325607 4.923476 4.289403 2.504447 1.746850 15 C 3.940550 3.835471 3.832797 4.313480 5.827701 16 C 2.304131 3.430103 3.899228 3.752147 4.281625 17 C 3.014923 3.900525 3.429277 2.703677 3.895465 18 H 4.305557 3.613719 3.610307 4.651839 6.291984 19 H 4.851756 4.892629 4.890175 5.128471 6.681274 20 H 2.520149 4.080556 4.832632 4.485934 4.501770 21 H 3.703111 4.834046 4.081281 2.636919 3.758413 22 O 3.859193 4.017754 3.228832 3.072617 4.902012 23 O 2.938857 3.230262 4.014997 4.542801 5.408441 11 12 13 14 15 11 H 0.000000 12 H 2.504977 0.000000 13 H 1.746732 2.585059 0.000000 14 H 2.343215 4.212575 2.895755 0.000000 15 C 5.004604 4.317068 5.828778 5.008168 0.000000 16 C 2.803521 2.705836 3.895319 3.336163 2.246571 17 C 3.330674 3.753423 4.280566 2.807049 2.246611 18 H 5.719863 4.656009 6.294228 5.722593 1.093810 19 H 5.651085 5.131897 6.681605 5.655188 1.103985 20 H 2.338065 2.637281 3.756418 3.436201 3.164057 21 H 3.429565 4.486442 4.499570 2.341616 3.163867 22 O 4.642913 4.545387 5.408762 4.027951 1.420793 23 O 4.025682 3.076435 4.903228 4.647667 1.420678 16 17 18 19 20 16 C 0.000000 17 C 1.383597 0.000000 18 H 3.091429 3.091341 0.000000 19 H 2.863454 2.863647 1.807911 0.000000 20 H 1.081356 2.212639 4.048622 3.563929 0.000000 21 H 2.212357 1.081394 4.048439 3.563713 2.692819 22 O 2.260606 1.393998 2.064513 2.072293 3.258404 23 O 1.393970 2.260530 2.064591 2.072048 2.110103 21 22 23 21 H 0.000000 22 O 2.110057 0.000000 23 O 3.258083 2.288943 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 0.818014 0.706678 1.466824 2 6 0 0.816574 -0.705140 1.467358 3 6 0 1.103576 -1.366618 0.287502 4 6 0 2.082784 -0.779815 -0.707815 5 6 0 2.082543 0.777644 -0.710030 6 6 0 1.106179 1.366907 0.286590 7 1 0 0.376172 1.246942 2.300275 8 1 0 0.373374 -1.243857 2.301085 9 1 0 0.964166 -2.445461 0.239051 10 1 0 3.087864 -1.140224 -0.448733 11 1 0 1.879350 1.169109 -1.715873 12 1 0 0.968329 2.445913 0.237258 13 1 0 3.088421 1.139122 -0.455587 14 1 0 1.883131 -1.174102 -1.713232 15 6 0 -2.588956 0.000076 0.211214 16 6 0 -0.756755 0.691991 -0.889412 17 6 0 -0.756525 -0.691606 -0.889257 18 1 0 -2.855911 -0.000110 1.271947 19 1 0 -3.495297 0.000188 -0.419127 20 1 0 -0.451852 1.346804 -1.694138 21 1 0 -0.452091 -1.346015 -1.694541 22 8 0 -1.800571 -1.144410 -0.084169 23 8 0 -1.800712 1.144533 -0.084108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521596 0.9973208 0.9260024 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 648.8382271113 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\sw4913\Desktop\Computational\exercise 2 TS opt_freq TS B3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001132 0.001343 -0.000443 Ang= -0.21 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) = -500.490577169 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.000045873 0.000081865 -0.000124610 2 6 0.000072455 -0.000090674 -0.000098471 3 6 0.000016178 -0.000079926 0.000108797 4 6 -0.000035214 0.000068242 -0.000004888 5 6 -0.000031373 -0.000071808 -0.000003267 6 6 0.000056976 0.000095714 0.000101071 7 1 -0.000012788 0.000005403 0.000013207 8 1 -0.000011333 -0.000005887 0.000011071 9 1 0.000032388 0.000007571 0.000041550 10 1 -0.000008697 0.000006539 -0.000029498 11 1 -0.000003545 -0.000018466 -0.000018661 12 1 0.000029430 -0.000006927 0.000049153 13 1 -0.000007949 -0.000006151 -0.000016280 14 1 0.000008652 0.000019484 -0.000018128 15 6 -0.000269458 0.000056800 -0.001212991 16 6 0.000919506 0.000327810 0.000347587 17 6 0.000838305 -0.000323421 0.000303800 18 1 -0.000221676 -0.000014884 -0.000128084 19 1 0.000595279 0.000014730 0.000268535 20 1 -0.000063850 -0.000006876 0.000049021 21 1 -0.000082902 0.000010645 0.000061150 22 8 -0.000876262 -0.000169770 0.000148139 23 8 -0.000989995 0.000099988 0.000151797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212991 RMS 0.000294204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931070 RMS 0.000148510 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 0.00409 0.00436 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02529 0.02834 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05190 0.05474 0.07201 0.07205 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09535 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18602 0.18981 Eigenvalues --- 0.23126 0.25513 0.25783 0.25890 0.28658 Eigenvalues --- 0.29155 0.29885 0.30412 0.31510 0.31910 Eigenvalues --- 0.31965 0.32745 0.33964 0.35268 0.35271 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39083 Eigenvalues --- 0.41524 0.41591 0.43837 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D82 1 -0.56219 -0.56157 0.17447 -0.17445 0.15642 D79 R21 D11 D5 D17 1 -0.15628 0.12391 0.11769 -0.11759 -0.11200 RFO step: Lambda0=5.465640226D-07 Lambda=-1.95390409D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00300870 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66795 -0.00015 0.00000 -0.00073 -0.00072 2.66723 R2 2.61295 -0.00011 0.00000 0.00039 0.00039 2.61334 R3 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R4 2.61301 -0.00009 0.00000 -0.00019 -0.00019 2.61282 R5 2.05428 0.00000 0.00000 0.00003 0.00003 2.05432 R6 2.86207 0.00002 0.00000 -0.00002 -0.00002 2.86205 R7 2.05771 0.00001 0.00000 0.00005 0.00005 2.05776 R8 4.35063 -0.00003 0.00000 0.00317 0.00317 4.35381 R9 2.94317 0.00002 0.00000 0.00036 0.00036 2.94353 R10 2.07630 0.00000 0.00000 0.00003 0.00003 2.07632 R11 2.07542 0.00002 0.00000 0.00017 0.00017 2.07559 R12 2.86203 0.00002 0.00000 0.00044 0.00044 2.86247 R13 2.07548 0.00002 0.00000 0.00003 0.00003 2.07550 R14 2.07629 0.00001 0.00000 -0.00004 -0.00004 2.07625 R15 2.05771 0.00001 0.00000 0.00007 0.00007 2.05778 R16 4.35418 -0.00004 0.00000 -0.00958 -0.00958 4.34459 R17 2.06700 -0.00019 0.00000 -0.00044 -0.00044 2.06656 R18 2.08623 0.00032 0.00000 0.00094 0.00094 2.08717 R19 2.68491 -0.00018 0.00000 -0.00017 -0.00017 2.68474 R20 2.68469 -0.00011 0.00000 -0.00043 -0.00043 2.68426 R21 2.61462 -0.00030 0.00000 -0.00040 -0.00040 2.61421 R22 2.04347 -0.00001 0.00000 0.00016 0.00016 2.04363 R23 2.63422 -0.00093 0.00000 -0.00203 -0.00203 2.63219 R24 2.04354 -0.00001 0.00000 -0.00012 -0.00012 2.04342 R25 2.63427 -0.00088 0.00000 -0.00339 -0.00339 2.63088 A1 2.06920 0.00001 0.00000 -0.00060 -0.00060 2.06860 A2 2.09010 -0.00001 0.00000 0.00027 0.00027 2.09038 A3 2.09649 0.00001 0.00000 0.00044 0.00044 2.09693 A4 2.06900 0.00000 0.00000 0.00023 0.00023 2.06923 A5 2.09009 -0.00001 0.00000 0.00013 0.00013 2.09022 A6 2.09666 0.00001 0.00000 -0.00004 -0.00004 2.09662 A7 2.10551 0.00006 0.00000 0.00112 0.00112 2.10663 A8 2.07757 -0.00002 0.00000 -0.00038 -0.00038 2.07719 A9 1.69933 -0.00006 0.00000 -0.00139 -0.00139 1.69794 A10 2.02351 -0.00002 0.00000 0.00029 0.00029 2.02379 A11 1.64373 0.00004 0.00000 -0.00116 -0.00116 1.64257 A12 1.73585 0.00001 0.00000 0.00013 0.00013 1.73598 A13 1.96956 -0.00005 0.00000 -0.00042 -0.00043 1.96913 A14 1.88533 0.00003 0.00000 0.00089 0.00089 1.88623 A15 1.92302 0.00001 0.00000 -0.00030 -0.00030 1.92272 A16 1.90551 0.00001 0.00000 -0.00004 -0.00004 1.90548 A17 1.93658 0.00002 0.00000 0.00023 0.00024 1.93681 A18 1.83838 -0.00002 0.00000 -0.00033 -0.00033 1.83804 A19 1.96952 -0.00005 0.00000 -0.00032 -0.00033 1.96918 A20 1.93666 0.00002 0.00000 -0.00003 -0.00003 1.93664 A21 1.90554 0.00001 0.00000 0.00009 0.00009 1.90563 A22 1.92272 0.00001 0.00000 0.00018 0.00018 1.92290 A23 1.88578 0.00002 0.00000 -0.00014 -0.00014 1.88564 A24 1.83817 -0.00001 0.00000 0.00026 0.00026 1.83843 A25 2.10628 0.00005 0.00000 -0.00105 -0.00106 2.10522 A26 2.07766 -0.00002 0.00000 -0.00072 -0.00072 2.07694 A27 1.69843 -0.00006 0.00000 0.00176 0.00176 1.70019 A28 2.02344 -0.00002 0.00000 0.00011 0.00011 2.02355 A29 1.64226 0.00004 0.00000 0.00261 0.00261 1.64487 A30 1.73633 0.00001 0.00000 -0.00037 -0.00037 1.73596 A31 1.93193 -0.00020 0.00000 -0.00228 -0.00228 1.92965 A32 1.91442 -0.00026 0.00000 -0.00272 -0.00272 1.91170 A33 1.91467 -0.00028 0.00000 -0.00232 -0.00233 1.91234 A34 1.91445 0.00035 0.00000 0.00361 0.00361 1.91805 A35 1.91424 0.00037 0.00000 0.00380 0.00379 1.91803 A36 1.87320 0.00002 0.00000 0.00000 -0.00001 1.87319 A37 1.86787 0.00001 0.00000 0.00162 0.00162 1.86949 A38 1.54527 0.00000 0.00000 0.00180 0.00180 1.54707 A39 1.78806 -0.00024 0.00000 -0.00172 -0.00172 1.78634 A40 2.22130 0.00001 0.00000 -0.00141 -0.00141 2.21989 A41 1.90149 0.00015 0.00000 0.00005 0.00005 1.90154 A42 2.03141 -0.00005 0.00000 0.00028 0.00028 2.03169 A43 1.86856 0.00002 0.00000 -0.00143 -0.00143 1.86714 A44 1.54654 0.00000 0.00000 -0.00287 -0.00287 1.54367 A45 1.78716 -0.00023 0.00000 -0.00106 -0.00106 1.78610 A46 2.22071 0.00001 0.00000 0.00098 0.00097 2.22168 A47 1.90156 0.00012 0.00000 0.00062 0.00062 1.90218 A48 2.03125 -0.00004 0.00000 0.00137 0.00136 2.03261 A49 1.84835 -0.00019 0.00000 -0.00082 -0.00082 1.84753 A50 1.84844 -0.00021 0.00000 -0.00067 -0.00067 1.84777 D1 0.00012 0.00000 0.00000 0.00056 0.00056 0.00069 D2 -2.89239 -0.00001 0.00000 -0.00082 -0.00082 -2.89321 D3 2.89282 0.00001 0.00000 0.00110 0.00110 2.89392 D4 0.00031 0.00000 0.00000 -0.00028 -0.00028 0.00002 D5 -0.57947 0.00000 0.00000 -0.00347 -0.00347 -0.58293 D6 2.98700 -0.00001 0.00000 0.00091 0.00091 2.98792 D7 1.15186 0.00003 0.00000 0.00048 0.00048 1.15234 D8 2.81196 -0.00001 0.00000 -0.00398 -0.00398 2.80798 D9 0.09524 -0.00002 0.00000 0.00040 0.00040 0.09564 D10 -1.73990 0.00002 0.00000 -0.00004 -0.00004 -1.73993 D11 0.58087 0.00000 0.00000 -0.00118 -0.00118 0.57968 D12 -2.98769 0.00001 0.00000 0.00161 0.00161 -2.98608 D13 -1.15259 -0.00002 0.00000 0.00080 0.00081 -1.15178 D14 -2.81077 0.00001 0.00000 0.00023 0.00023 -2.81054 D15 -0.09614 0.00002 0.00000 0.00302 0.00302 -0.09312 D16 1.73896 -0.00001 0.00000 0.00222 0.00222 1.74118 D17 -0.55219 0.00002 0.00000 0.00507 0.00507 -0.54712 D18 1.55604 0.00002 0.00000 0.00536 0.00536 1.56141 D19 -2.72752 0.00002 0.00000 0.00530 0.00530 -2.72222 D20 3.00378 0.00000 0.00000 0.00252 0.00252 3.00630 D21 -1.17118 0.00001 0.00000 0.00282 0.00282 -1.16836 D22 0.82844 0.00001 0.00000 0.00276 0.00276 0.83121 D23 1.21246 -0.00002 0.00000 0.00292 0.00292 1.21538 D24 -2.96249 -0.00002 0.00000 0.00322 0.00322 -2.95927 D25 -0.96287 -0.00002 0.00000 0.00316 0.00316 -0.95971 D26 0.99540 0.00002 0.00000 0.00238 0.00238 0.99779 D27 -3.04094 0.00003 0.00000 0.00205 0.00205 -3.03889 D28 -1.00364 -0.00003 0.00000 0.00270 0.00270 -1.00095 D29 -1.12769 -0.00004 0.00000 0.00169 0.00169 -1.12600 D30 1.11915 -0.00002 0.00000 0.00136 0.00136 1.12051 D31 -3.12674 -0.00008 0.00000 0.00201 0.00201 -3.12473 D32 3.11032 -0.00002 0.00000 0.00164 0.00164 3.11196 D33 -0.92602 -0.00001 0.00000 0.00131 0.00131 -0.92471 D34 1.11128 -0.00007 0.00000 0.00195 0.00195 1.11323 D35 0.00304 0.00000 0.00000 -0.00744 -0.00744 -0.00440 D36 -2.16451 0.00001 0.00000 -0.00741 -0.00741 -2.17192 D37 2.10028 0.00001 0.00000 -0.00777 -0.00777 2.09251 D38 -2.09365 -0.00001 0.00000 -0.00827 -0.00827 -2.10192 D39 2.02199 0.00000 0.00000 -0.00824 -0.00823 2.01376 D40 0.00359 0.00000 0.00000 -0.00859 -0.00859 -0.00500 D41 2.17095 -0.00001 0.00000 -0.00798 -0.00798 2.16297 D42 0.00340 0.00000 0.00000 -0.00794 -0.00794 -0.00454 D43 -2.01500 -0.00001 0.00000 -0.00830 -0.00830 -2.02330 D44 0.54736 -0.00001 0.00000 0.00713 0.00713 0.55449 D45 -3.00656 -0.00001 0.00000 0.00270 0.00270 -3.00386 D46 -1.21547 0.00002 0.00000 0.00364 0.00365 -1.21183 D47 2.72254 -0.00001 0.00000 0.00699 0.00699 2.72953 D48 -0.83137 -0.00001 0.00000 0.00255 0.00255 -0.82882 D49 0.95971 0.00002 0.00000 0.00350 0.00350 0.96321 D50 -1.56119 -0.00001 0.00000 0.00732 0.00732 -1.55387 D51 1.16808 -0.00001 0.00000 0.00288 0.00288 1.17097 D52 2.95917 0.00002 0.00000 0.00383 0.00383 2.96300 D53 -0.99702 -0.00002 0.00000 0.00220 0.00220 -0.99482 D54 3.03932 -0.00003 0.00000 0.00269 0.00268 3.04200 D55 1.00208 0.00004 0.00000 0.00212 0.00212 1.00420 D56 1.12643 0.00003 0.00000 0.00192 0.00192 1.12835 D57 -1.12042 0.00002 0.00000 0.00241 0.00241 -1.11801 D58 3.12553 0.00009 0.00000 0.00185 0.00184 3.12737 D59 -3.11191 0.00002 0.00000 0.00256 0.00256 -3.10935 D60 0.92443 0.00001 0.00000 0.00305 0.00305 0.92748 D61 -1.11281 0.00008 0.00000 0.00248 0.00248 -1.11032 D62 -2.37244 0.00017 0.00000 0.00108 0.00107 -2.37137 D63 1.78532 0.00035 0.00000 0.00333 0.00334 1.78866 D64 -0.29331 -0.00030 0.00000 -0.00322 -0.00323 -0.29654 D65 2.37247 -0.00015 0.00000 -0.00321 -0.00320 2.36927 D66 -1.78526 -0.00033 0.00000 -0.00509 -0.00509 -1.79035 D67 0.29351 0.00031 0.00000 0.00135 0.00135 0.29486 D68 0.00097 0.00000 0.00000 -0.00270 -0.00270 -0.00172 D69 -1.77260 -0.00001 0.00000 0.00188 0.00189 -1.77071 D70 1.92168 -0.00020 0.00000 -0.00432 -0.00432 1.91736 D71 1.77254 0.00002 0.00000 0.00042 0.00042 1.77295 D72 -0.00104 0.00000 0.00000 0.00500 0.00500 0.00396 D73 -2.58994 -0.00019 0.00000 -0.00120 -0.00120 -2.59115 D74 -1.92041 0.00021 0.00000 -0.00151 -0.00151 -1.92192 D75 2.58921 0.00020 0.00000 0.00307 0.00307 2.59228 D76 0.00030 0.00001 0.00000 -0.00313 -0.00314 -0.00283 D77 -2.15684 -0.00015 0.00000 0.00001 0.00001 -2.15683 D78 -0.18244 -0.00020 0.00000 0.00105 0.00104 -0.18140 D79 2.47511 -0.00002 0.00000 -0.00124 -0.00125 2.47386 D80 2.15673 0.00015 0.00000 0.00202 0.00202 2.15875 D81 0.18195 0.00019 0.00000 0.00388 0.00388 0.18583 D82 -2.47427 0.00001 0.00000 -0.00146 -0.00146 -2.47573 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.014058 0.001800 NO RMS Displacement 0.003009 0.001200 NO Predicted change in Energy=-9.510316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784450 -0.705478 1.529279 2 6 0 -0.785978 0.705957 1.529679 3 6 0 -1.109373 1.366907 0.359096 4 6 0 -2.115273 0.778784 -0.608421 5 6 0 -2.115722 -0.778865 -0.606888 6 6 0 -1.105785 -1.365828 0.357465 7 1 0 -0.317783 -1.244962 2.349599 8 1 0 -0.320409 1.245841 2.350382 9 1 0 -0.972114 2.445863 0.306556 10 1 0 -3.113176 1.140252 -0.324229 11 1 0 -1.947157 -1.172812 -1.618160 12 1 0 -0.967875 -2.444696 0.304587 13 1 0 -3.112307 -1.139343 -0.317020 14 1 0 -1.941891 1.170838 -1.619663 15 6 0 2.578857 -0.001622 0.173316 16 6 0 0.715791 -0.691181 -0.872327 17 6 0 0.717669 0.692201 -0.871678 18 1 0 2.873133 -0.002897 1.226555 19 1 0 3.470456 -0.000727 -0.478555 20 1 0 0.387122 -1.344053 -1.669353 21 1 0 0.388106 1.348191 -1.665618 22 8 0 1.781984 1.143346 -0.095838 23 8 0 1.781834 -1.145333 -0.099378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411436 0.000000 3 C 2.402016 1.382643 0.000000 4 C 2.922992 2.518690 1.514534 0.000000 5 C 2.518110 2.921957 2.559336 1.557650 0.000000 6 C 1.382920 2.401803 2.732738 2.559563 1.514752 7 H 1.087082 2.167385 3.377954 4.009539 3.491511 8 H 2.167301 1.087098 2.145306 3.492018 4.008494 9 H 3.385442 2.134935 1.088920 2.218816 3.541339 10 H 3.502168 3.006898 2.129209 1.098742 2.181243 11 H 3.387722 3.845387 3.325898 2.203761 1.098308 12 H 2.135039 3.385343 3.814618 3.541317 2.218858 13 H 3.002661 3.496746 3.278744 2.181330 1.098703 14 H 3.843965 3.386828 2.155694 1.098352 2.203922 15 C 3.694033 3.696282 3.938327 4.822344 4.822022 16 C 2.831720 3.158629 3.013860 3.200838 2.845279 17 C 3.158237 2.833312 2.303935 2.846464 3.203475 18 H 3.736733 3.739445 4.299907 5.372370 5.371435 19 H 4.757341 4.759163 4.852517 5.641354 5.641574 20 H 3.465775 3.976494 3.701811 3.448767 2.777138 21 H 3.974898 3.464226 2.518384 2.776472 3.451729 22 O 3.556086 3.070512 2.935454 3.947691 4.375864 23 O 3.071125 3.560162 3.857541 4.375934 3.947507 6 7 8 9 10 6 C 0.000000 7 H 2.145730 0.000000 8 H 3.377773 2.490804 0.000000 9 H 3.814374 4.269000 2.458047 0.000000 10 H 3.282494 4.544538 3.868364 2.585856 0.000000 11 H 2.155981 4.289893 4.923974 4.213080 2.895535 12 H 1.088931 2.458467 4.269023 4.890561 4.224876 13 H 2.128932 3.864114 4.538593 4.221726 2.279607 14 H 3.323068 4.922282 4.289066 2.505289 1.746709 15 C 3.933390 3.830486 3.834256 4.314780 5.826720 16 C 2.299060 3.428667 3.900207 3.752310 4.279666 17 C 3.011853 3.898896 3.430130 2.705353 3.895616 18 H 4.294728 3.603595 3.608468 4.650672 6.288690 19 H 4.848135 4.888490 4.891572 5.132118 6.683552 20 H 2.517386 4.081505 4.833882 4.484997 4.498134 21 H 3.700064 4.831634 4.079304 2.635252 3.755201 22 O 3.852357 4.011633 3.227159 3.073033 4.900486 23 O 2.931837 3.227353 4.017270 4.543754 5.406994 11 12 13 14 15 11 H 0.000000 12 H 2.504723 0.000000 13 H 1.746900 2.586296 0.000000 14 H 2.343656 4.209932 2.898911 0.000000 15 C 5.006583 4.308730 5.824447 5.002659 0.000000 16 C 2.807049 2.700865 3.894039 3.330000 2.244967 17 C 3.337185 3.750304 4.281461 2.803896 2.244420 18 H 5.718068 4.643894 6.284872 5.715161 1.093578 19 H 5.658888 5.126898 6.682463 5.654043 1.104485 20 H 2.341111 2.635122 3.757221 3.428038 3.162475 21 H 3.436737 4.484014 4.501048 2.337189 3.162762 22 O 4.646348 4.538295 5.404968 4.023686 1.420705 23 O 4.026516 3.067970 4.898982 4.641341 1.420451 16 17 18 19 20 16 C 0.000000 17 C 1.383383 0.000000 18 H 3.087583 3.087356 0.000000 19 H 2.867048 2.865752 1.806710 0.000000 20 H 1.081441 2.211758 4.045396 3.567839 0.000000 21 H 2.212629 1.081331 4.045425 3.567854 2.692247 22 O 2.259468 1.392202 2.062330 2.075166 3.257107 23 O 1.392894 2.259519 2.062568 2.074931 2.109392 21 22 23 21 H 0.000000 22 O 2.109281 0.000000 23 O 3.257798 2.288682 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 0.813880 0.703053 1.468222 2 6 0 0.816457 -0.708378 1.465776 3 6 0 1.105980 -1.366773 0.284931 4 6 0 2.082733 -0.775956 -0.710408 5 6 0 2.082081 0.781687 -0.705798 6 6 0 1.100336 1.365956 0.288828 7 1 0 0.370996 1.240556 2.302902 8 1 0 0.375477 -1.250241 2.298665 9 1 0 0.968038 -2.445732 0.234284 10 1 0 3.088783 -1.137189 -0.456227 11 1 0 1.883735 1.177484 -1.710927 12 1 0 0.960145 2.444816 0.242145 13 1 0 3.086448 1.142386 -0.444472 14 1 0 1.880151 -1.166162 -1.716926 15 6 0 -2.587110 -0.000809 0.209761 16 6 0 -0.755916 0.692278 -0.888526 17 6 0 -0.756757 -0.691103 -0.890568 18 1 0 -2.850472 -0.001834 1.271153 19 1 0 -3.497385 -0.001132 -0.415768 20 1 0 -0.451168 1.346973 -1.693521 21 1 0 -0.450062 -1.345273 -1.695103 22 8 0 -1.797605 -1.144615 -0.084844 23 8 0 -1.799242 1.144066 -0.083844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528497 0.9986149 0.9271188 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 649.0800098883 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\sw4913\Desktop\Computational\exercise 2 TS opt_freq TS B3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001071 0.000179 -0.000423 Ang= -0.13 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) = -500.490585507 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 0.000014478 -0.000032784 -0.000044729 2 6 -0.000022483 0.000006234 0.000041223 3 6 0.000060364 0.000037492 -0.000032494 4 6 -0.000028317 -0.000003913 -0.000010517 5 6 0.000059354 -0.000017306 -0.000009711 6 6 -0.000048630 0.000010726 0.000058244 7 1 0.000029736 0.000004809 -0.000016618 8 1 0.000011084 -0.000000410 -0.000009331 9 1 -0.000029264 0.000006086 0.000025156 10 1 0.000008506 0.000006355 0.000001063 11 1 0.000004508 0.000003295 -0.000002131 12 1 0.000009784 0.000002121 0.000001663 13 1 -0.000002135 -0.000003933 -0.000003575 14 1 0.000001850 -0.000005694 0.000004813 15 6 0.000129212 0.000033419 0.000119279 16 6 0.000043372 0.000020817 -0.000213279 17 6 -0.000255319 -0.000041756 -0.000077692 18 1 0.000031132 -0.000015506 0.000028445 19 1 -0.000019108 0.000011599 -0.000029118 20 1 -0.000030066 0.000001593 0.000010679 21 1 0.000001937 -0.000018111 -0.000028783 22 8 0.000132152 -0.000047740 0.000083807 23 8 -0.000102149 0.000042609 0.000103606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255319 RMS 0.000058201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210070 RMS 0.000028860 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 --- -0.03891 -0.00053 0.00229 0.00405 0.00477 Eigenvalues --- 0.01344 0.01450 0.01499 0.01608 0.02305 Eigenvalues --- 0.02370 0.02529 0.02847 0.03213 0.03496 Eigenvalues --- 0.03607 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05190 0.05475 0.07198 0.07202 0.07503 Eigenvalues --- 0.07546 0.07945 0.08524 0.09185 0.09437 Eigenvalues --- 0.09577 0.10160 0.10658 0.10958 0.11804 Eigenvalues --- 0.11868 0.12631 0.14565 0.18601 0.18980 Eigenvalues --- 0.23123 0.25514 0.25798 0.25891 0.28658 Eigenvalues --- 0.29163 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31971 0.32755 0.33974 0.35269 0.35272 Eigenvalues --- 0.35972 0.36064 0.37423 0.38792 0.39114 Eigenvalues --- 0.41527 0.41593 0.43838 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56351 -0.56128 -0.17418 0.17403 0.15664 D79 R21 D11 D5 D69 1 -0.15621 0.12354 0.11797 -0.11667 -0.11271 RFO step: Lambda0=1.446625316D-09 Lambda=-5.32681725D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06185154 RMS(Int)= 0.00236283 Iteration 2 RMS(Cart)= 0.00293587 RMS(Int)= 0.00063126 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00063126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00001 0.00000 0.00049 0.00063 2.66785 R2 2.61334 -0.00004 0.00000 -0.00171 -0.00163 2.61171 R3 2.05429 0.00000 0.00000 -0.00006 -0.00006 2.05423 R4 2.61282 0.00002 0.00000 0.00074 0.00079 2.61360 R5 2.05432 0.00000 0.00000 -0.00039 -0.00039 2.05393 R6 2.86205 0.00002 0.00000 -0.00045 -0.00046 2.86160 R7 2.05776 0.00000 0.00000 0.00049 0.00049 2.05825 R8 4.35381 -0.00002 0.00000 0.01486 0.01479 4.36860 R9 2.94353 0.00003 0.00000 0.00069 0.00069 2.94422 R10 2.07632 0.00000 0.00000 -0.00056 -0.00056 2.07576 R11 2.07559 -0.00001 0.00000 0.00136 0.00136 2.07695 R12 2.86247 -0.00002 0.00000 -0.00030 -0.00028 2.86219 R13 2.07550 0.00000 0.00000 -0.00184 -0.00184 2.07366 R14 2.07625 0.00000 0.00000 0.00059 0.00059 2.07684 R15 2.05778 0.00000 0.00000 -0.00050 -0.00050 2.05728 R16 4.34459 -0.00003 0.00000 -0.03005 -0.03008 4.31452 R17 2.06656 0.00003 0.00000 0.00096 0.00096 2.06753 R18 2.08717 0.00000 0.00000 0.00059 0.00059 2.08777 R19 2.68474 0.00001 0.00000 -0.00030 -0.00002 2.68472 R20 2.68426 0.00006 0.00000 0.00007 0.00042 2.68468 R21 2.61421 -0.00007 0.00000 -0.00140 -0.00194 2.61228 R22 2.04363 0.00000 0.00000 0.00021 0.00021 2.04384 R23 2.63219 0.00007 0.00000 0.00971 0.00964 2.64182 R24 2.04342 0.00001 0.00000 0.00002 0.00002 2.04344 R25 2.63088 0.00021 0.00000 0.00816 0.00799 2.63887 A1 2.06860 0.00001 0.00000 -0.00265 -0.00341 2.06519 A2 2.09038 -0.00001 0.00000 -0.00026 0.00014 2.09051 A3 2.09693 -0.00001 0.00000 0.00305 0.00342 2.10035 A4 2.06923 -0.00001 0.00000 0.00305 0.00224 2.07147 A5 2.09022 0.00001 0.00000 -0.00057 -0.00018 2.09004 A6 2.09662 0.00000 0.00000 -0.00555 -0.00521 2.09141 A7 2.10663 0.00000 0.00000 0.01803 0.01672 2.12335 A8 2.07719 -0.00001 0.00000 -0.00383 -0.00374 2.07344 A9 1.69794 -0.00002 0.00000 -0.01571 -0.01516 1.68278 A10 2.02379 0.00001 0.00000 -0.00419 -0.00328 2.02051 A11 1.64257 -0.00001 0.00000 -0.02470 -0.02530 1.61727 A12 1.73598 0.00003 0.00000 0.01701 0.01725 1.75323 A13 1.96913 -0.00001 0.00000 -0.00227 -0.00588 1.96325 A14 1.88623 0.00000 0.00000 0.01160 0.01273 1.89896 A15 1.92272 0.00000 0.00000 -0.00798 -0.00687 1.91585 A16 1.90548 0.00001 0.00000 0.00204 0.00325 1.90873 A17 1.93681 0.00000 0.00000 0.00111 0.00200 1.93882 A18 1.83804 0.00000 0.00000 -0.00418 -0.00471 1.83334 A19 1.96918 0.00000 0.00000 0.00211 -0.00161 1.96757 A20 1.93664 0.00000 0.00000 -0.00189 -0.00085 1.93579 A21 1.90563 0.00000 0.00000 -0.00127 -0.00015 1.90549 A22 1.92290 0.00000 0.00000 0.00740 0.00867 1.93157 A23 1.88564 0.00000 0.00000 -0.01103 -0.01001 1.87562 A24 1.83843 0.00000 0.00000 0.00445 0.00391 1.84234 A25 2.10522 0.00001 0.00000 -0.01578 -0.01692 2.08830 A26 2.07694 -0.00001 0.00000 0.00089 0.00094 2.07788 A27 1.70019 -0.00001 0.00000 0.00625 0.00677 1.70696 A28 2.02355 0.00001 0.00000 0.00572 0.00657 2.03012 A29 1.64487 -0.00001 0.00000 0.02758 0.02700 1.67187 A30 1.73596 0.00000 0.00000 -0.01218 -0.01203 1.72393 A31 1.92965 0.00001 0.00000 0.00298 0.00297 1.93263 A32 1.91170 0.00005 0.00000 0.00378 0.00376 1.91546 A33 1.91234 0.00004 0.00000 0.00328 0.00323 1.91557 A34 1.91805 0.00000 0.00000 -0.00216 -0.00212 1.91594 A35 1.91803 0.00001 0.00000 -0.00100 -0.00094 1.91710 A36 1.87319 -0.00010 0.00000 -0.00713 -0.00720 1.86599 A37 1.86949 0.00001 0.00000 0.00466 0.00346 1.87294 A38 1.54707 0.00000 0.00000 0.01902 0.01948 1.56655 A39 1.78634 -0.00006 0.00000 -0.03470 -0.03409 1.75225 A40 2.21989 0.00001 0.00000 0.00131 0.00094 2.22083 A41 1.90154 -0.00001 0.00000 -0.00022 -0.00012 1.90143 A42 2.03169 0.00003 0.00000 0.00253 0.00280 2.03448 A43 1.86714 0.00002 0.00000 -0.00313 -0.00431 1.86283 A44 1.54367 0.00002 0.00000 -0.00932 -0.00883 1.53484 A45 1.78610 -0.00001 0.00000 0.00924 0.00994 1.79604 A46 2.22168 -0.00001 0.00000 0.00418 0.00395 2.22564 A47 1.90218 -0.00004 0.00000 -0.00622 -0.00606 1.89612 A48 2.03261 0.00004 0.00000 0.00502 0.00511 2.03772 A49 1.84753 0.00006 0.00000 0.00205 0.00134 1.84887 A50 1.84777 0.00009 0.00000 0.00015 -0.00031 1.84746 D1 0.00069 -0.00001 0.00000 -0.03318 -0.03322 -0.03253 D2 -2.89321 0.00000 0.00000 -0.01861 -0.01872 -2.91193 D3 2.89392 -0.00002 0.00000 -0.03214 -0.03208 2.86185 D4 0.00002 0.00000 0.00000 -0.01757 -0.01758 -0.01755 D5 -0.58293 0.00002 0.00000 -0.01295 -0.01233 -0.59526 D6 2.98792 0.00000 0.00000 0.00969 0.00985 2.99776 D7 1.15234 0.00001 0.00000 0.01998 0.01964 1.17198 D8 2.80798 0.00003 0.00000 -0.01351 -0.01299 2.79499 D9 0.09564 0.00000 0.00000 0.00913 0.00919 0.10483 D10 -1.73993 0.00001 0.00000 0.01942 0.01897 -1.72096 D11 0.57968 0.00000 0.00000 -0.01901 -0.01972 0.55996 D12 -2.98608 0.00000 0.00000 0.00657 0.00630 -2.97978 D13 -1.15178 0.00002 0.00000 0.01596 0.01636 -1.13542 D14 -2.81054 -0.00002 0.00000 -0.03291 -0.03349 -2.84403 D15 -0.09312 -0.00001 0.00000 -0.00732 -0.00747 -0.10059 D16 1.74118 0.00000 0.00000 0.00206 0.00259 1.74377 D17 -0.54712 0.00001 0.00000 0.12124 0.12117 -0.42596 D18 1.56141 0.00001 0.00000 0.13031 0.13026 1.69166 D19 -2.72222 0.00001 0.00000 0.12756 0.12802 -2.59420 D20 3.00630 0.00001 0.00000 0.09653 0.09618 3.10248 D21 -1.16836 0.00001 0.00000 0.10560 0.10527 -1.06309 D22 0.83121 0.00001 0.00000 0.10285 0.10303 0.93423 D23 1.21538 -0.00002 0.00000 0.09085 0.09026 1.30564 D24 -2.95927 -0.00001 0.00000 0.09992 0.09935 -2.85993 D25 -0.95971 -0.00001 0.00000 0.09716 0.09711 -0.86260 D26 0.99779 0.00000 0.00000 0.05875 0.05887 1.05666 D27 -3.03889 0.00000 0.00000 0.05910 0.05901 -2.97988 D28 -1.00095 0.00004 0.00000 0.06283 0.06296 -0.93799 D29 -1.12600 0.00000 0.00000 0.04771 0.04857 -1.07743 D30 1.12051 0.00000 0.00000 0.04806 0.04870 1.16921 D31 -3.12473 0.00005 0.00000 0.05180 0.05265 -3.07208 D32 3.11196 -0.00001 0.00000 0.05472 0.05500 -3.11622 D33 -0.92471 -0.00001 0.00000 0.05508 0.05513 -0.86958 D34 1.11323 0.00003 0.00000 0.05881 0.05908 1.17231 D35 -0.00440 0.00001 0.00000 -0.15661 -0.15642 -0.16082 D36 -2.17192 0.00000 0.00000 -0.16649 -0.16600 -2.33791 D37 2.09251 0.00000 0.00000 -0.17006 -0.17017 1.92234 D38 -2.10192 0.00001 0.00000 -0.17120 -0.17093 -2.27285 D39 2.01376 0.00000 0.00000 -0.18108 -0.18051 1.83325 D40 -0.00500 0.00000 0.00000 -0.18465 -0.18468 -0.18969 D41 2.16297 0.00000 0.00000 -0.16798 -0.16829 1.99467 D42 -0.00454 0.00000 0.00000 -0.17785 -0.17787 -0.18241 D43 -2.02330 0.00000 0.00000 -0.18143 -0.18204 -2.20535 D44 0.55449 -0.00002 0.00000 0.11556 0.11550 0.66998 D45 -3.00386 0.00000 0.00000 0.09264 0.09279 -2.91108 D46 -1.21183 0.00000 0.00000 0.09419 0.09460 -1.11723 D47 2.72953 -0.00001 0.00000 0.12029 0.11985 2.84938 D48 -0.82882 0.00001 0.00000 0.09738 0.09714 -0.73168 D49 0.96321 0.00000 0.00000 0.09892 0.09896 1.06217 D50 -1.55387 -0.00001 0.00000 0.12337 0.12346 -1.43041 D51 1.17097 0.00001 0.00000 0.10046 0.10075 1.27171 D52 2.96300 0.00000 0.00000 0.10200 0.10256 3.06557 D53 -0.99482 0.00000 0.00000 0.05562 0.05548 -0.93934 D54 3.04200 -0.00001 0.00000 0.04607 0.04612 3.08812 D55 1.00420 -0.00003 0.00000 0.04194 0.04194 1.04614 D56 1.12835 0.00001 0.00000 0.04601 0.04504 1.17339 D57 -1.11801 0.00000 0.00000 0.03647 0.03568 -1.08233 D58 3.12737 -0.00002 0.00000 0.03234 0.03150 -3.12431 D59 -3.10935 0.00001 0.00000 0.05606 0.05573 -3.05362 D60 0.92748 0.00000 0.00000 0.04651 0.04637 0.97385 D61 -1.11032 -0.00002 0.00000 0.04238 0.04219 -1.06813 D62 -2.37137 0.00001 0.00000 -0.04042 -0.04046 -2.41183 D63 1.78866 -0.00002 0.00000 -0.04517 -0.04522 1.74344 D64 -0.29654 0.00003 0.00000 -0.03853 -0.03870 -0.33524 D65 2.36927 0.00002 0.00000 0.02644 0.02644 2.39571 D66 -1.79035 0.00006 0.00000 0.03161 0.03162 -1.75873 D67 0.29486 0.00000 0.00000 0.02422 0.02434 0.31920 D68 -0.00172 0.00000 0.00000 -0.06717 -0.06721 -0.06894 D69 -1.77071 -0.00004 0.00000 -0.05400 -0.05359 -1.82430 D70 1.91736 -0.00003 0.00000 -0.06085 -0.06057 1.85679 D71 1.77295 0.00001 0.00000 -0.03714 -0.03759 1.73536 D72 0.00396 -0.00003 0.00000 -0.02398 -0.02397 -0.02000 D73 -2.59115 -0.00002 0.00000 -0.03082 -0.03095 -2.62209 D74 -1.92192 0.00006 0.00000 -0.02939 -0.02967 -1.95159 D75 2.59228 0.00003 0.00000 -0.01622 -0.01604 2.57623 D76 -0.00283 0.00004 0.00000 -0.02306 -0.02302 -0.02586 D77 -2.15683 -0.00001 0.00000 0.00951 0.01017 -2.14665 D78 -0.18140 -0.00003 0.00000 -0.00155 -0.00160 -0.18300 D79 2.47386 0.00001 0.00000 0.00495 0.00484 2.47870 D80 2.15875 -0.00003 0.00000 0.03650 0.03568 2.19442 D81 0.18583 -0.00002 0.00000 0.03810 0.03825 0.22408 D82 -2.47573 0.00000 0.00000 0.03188 0.03204 -2.44369 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.298644 0.001800 NO RMS Displacement 0.061797 0.001200 NO Predicted change in Energy=-1.566076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752758 -0.700440 1.519683 2 6 0 -0.810603 0.710109 1.529343 3 6 0 -1.145073 1.368863 0.360144 4 6 0 -2.092502 0.759911 -0.652097 5 6 0 -2.138558 -0.794986 -0.564992 6 6 0 -1.072066 -1.361865 0.348940 7 1 0 -0.249183 -1.225655 2.327299 8 1 0 -0.365488 1.262528 2.352776 9 1 0 -1.042686 2.452503 0.320716 10 1 0 -3.099638 1.164165 -0.482264 11 1 0 -2.072415 -1.245349 -1.563460 12 1 0 -0.902429 -2.435332 0.285023 13 1 0 -3.114244 -1.105438 -0.165633 14 1 0 -1.818940 1.091345 -1.663667 15 6 0 2.574656 -0.035974 0.181263 16 6 0 0.702543 -0.653818 -0.900933 17 6 0 0.722759 0.727108 -0.841356 18 1 0 2.888894 -0.095724 1.227548 19 1 0 3.452044 -0.003303 -0.489336 20 1 0 0.362729 -1.268615 -1.723311 21 1 0 0.419328 1.423989 -1.610503 22 8 0 1.776422 1.122802 -0.014778 23 8 0 1.762869 -1.156439 -0.141019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411768 0.000000 3 C 2.404258 1.383059 0.000000 4 C 2.940097 2.530698 1.514291 0.000000 5 C 2.505045 2.900865 2.554434 1.558016 0.000000 6 C 1.382057 2.398915 2.731727 2.558378 1.514605 7 H 1.087052 2.167743 3.376957 4.027046 3.481460 8 H 2.167318 1.086892 2.142345 3.502066 3.986291 9 H 3.385651 2.133209 1.089181 2.216607 3.540000 10 H 3.604496 3.080976 2.138195 1.098447 2.183756 11 H 3.397675 3.870584 3.375548 2.202738 1.097333 12 H 2.134628 3.383869 3.812666 3.536106 2.222898 13 H 2.929322 3.387613 3.205658 2.181772 1.099014 14 H 3.805386 3.370075 2.151029 1.099072 2.206238 15 C 3.647543 3.719400 3.980194 4.807316 4.831913 16 C 2.824793 3.171143 3.015832 3.142106 2.864374 17 C 3.128826 2.823420 2.311763 2.821806 3.252734 18 H 3.703060 3.798253 4.378389 5.392540 5.383070 19 H 4.711955 4.770134 4.872160 5.599194 5.646885 20 H 3.476226 3.983945 3.683821 3.360145 2.796866 21 H 3.960436 3.446881 2.516713 2.769266 3.543970 22 O 3.474988 3.040942 2.955715 3.937822 4.394055 23 O 3.048646 3.591221 3.883869 4.335606 3.941006 6 7 8 9 10 6 C 0.000000 7 H 2.146997 0.000000 8 H 3.376692 2.491031 0.000000 9 H 3.814586 4.264373 2.450287 0.000000 10 H 3.344066 4.661542 3.939886 2.556490 0.000000 11 H 2.161377 4.296810 4.953782 4.276047 2.833713 12 H 1.088666 2.461897 4.270606 4.889978 4.286354 13 H 2.121564 3.799702 4.416481 4.145700 2.291629 14 H 3.259854 4.874469 4.274769 2.528458 1.743904 15 C 3.883900 3.740973 3.878921 4.392850 5.837654 16 C 2.283144 3.413834 3.924245 3.766628 4.235201 17 C 3.000334 3.846860 3.416642 2.728406 3.864024 18 H 4.250208 3.511941 3.701620 4.772120 6.353998 19 H 4.797495 4.809019 4.924783 5.185534 6.654890 20 H 2.522212 4.096794 4.852986 4.472131 4.409829 21 H 3.718152 4.793100 4.043463 2.631528 3.704531 22 O 3.797334 3.886343 3.195719 3.134970 4.898593 23 O 2.884287 3.185238 4.074349 4.594431 5.398668 11 12 13 14 15 11 H 0.000000 12 H 2.490345 0.000000 13 H 1.748972 2.619893 0.000000 14 H 2.352538 4.132172 2.957664 0.000000 15 C 5.109004 4.225850 5.798937 4.896765 0.000000 16 C 2.913631 2.675111 3.913118 3.159943 2.248930 17 C 3.496429 3.729744 4.305510 2.696126 2.248904 18 H 5.807405 4.553707 6.244849 5.650837 1.094087 19 H 5.763338 5.047359 6.666005 5.510043 1.104799 20 H 2.440496 2.644855 3.813440 3.214444 3.168505 21 H 3.651899 4.498269 4.579496 2.263476 3.160278 22 O 4.777040 4.463905 5.376470 3.955560 1.420694 23 O 4.091533 2.986786 4.877442 4.494479 1.420671 16 17 18 19 20 16 C 0.000000 17 C 1.382358 0.000000 18 H 3.101939 3.106374 0.000000 19 H 2.855229 2.847177 1.809246 0.000000 20 H 1.081552 2.211419 4.057678 3.559153 0.000000 21 H 2.213816 1.081342 4.057439 3.534337 2.695560 22 O 2.257181 1.396428 2.065375 2.073891 3.261363 23 O 1.397993 2.262752 2.065436 2.074695 2.115803 21 22 23 21 H 0.000000 22 O 2.116307 0.000000 23 O 3.259308 2.282774 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 0.765589 0.652541 1.484162 2 6 0 0.834488 -0.756932 1.442591 3 6 0 1.146829 -1.371268 0.243471 4 6 0 2.065833 -0.719039 -0.768016 5 6 0 2.101934 0.832165 -0.627039 6 6 0 1.052581 1.357444 0.330547 7 1 0 0.276841 1.144711 2.321166 8 1 0 0.412839 -1.341749 2.255940 9 1 0 1.051893 -2.453681 0.168088 10 1 0 3.079713 -1.120439 -0.635688 11 1 0 2.009207 1.316805 -1.607175 12 1 0 0.873257 2.431014 0.308543 13 1 0 3.084197 1.136658 -0.239385 14 1 0 1.771457 -1.016987 -1.784151 15 6 0 -2.586742 0.007309 0.199589 16 6 0 -0.745020 0.678750 -0.902642 17 6 0 -0.753227 -0.703539 -0.891506 18 1 0 -2.877097 0.027531 1.254251 19 1 0 -3.479158 -0.009204 -0.451487 20 1 0 -0.429095 1.324971 -1.710320 21 1 0 -0.462353 -1.370318 -1.691567 22 8 0 -1.784377 -1.137020 -0.055542 23 8 0 -1.791283 1.145284 -0.101353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9582970 1.0031869 0.9312876 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 649.7735468057 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\sw4913\Desktop\Computational\exercise 2 TS opt_freq TS B3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.013172 0.002074 -0.003559 Ang= -1.58 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) = -500.490296998 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 0.000481276 0.000606433 0.000671831 2 6 -0.000047462 -0.000189897 -0.000651294 3 6 -0.000116536 0.000291903 0.000478590 4 6 -0.000092539 -0.000957415 -0.000021145 5 6 -0.000350166 0.000852765 -0.000072867 6 6 -0.000524987 -0.000502586 -0.000450167 7 1 -0.000159203 0.000051897 0.000084313 8 1 -0.000253408 0.000041711 0.000220187 9 1 0.000313768 -0.000055852 -0.000219571 10 1 -0.000145371 -0.000321511 0.000509016 11 1 0.000316396 0.000121209 -0.000178409 12 1 -0.000126900 -0.000053125 -0.000033154 13 1 -0.000166849 0.000229624 -0.000295742 14 1 -0.000358903 -0.000103844 -0.000133656 15 6 -0.002257002 -0.000144973 -0.002220154 16 6 0.001357507 -0.001015054 0.002309682 17 6 0.003390365 0.000744013 0.002032385 18 1 -0.000545585 0.000173739 -0.000423141 19 1 0.000210923 -0.000137347 0.000392739 20 1 0.000558159 -0.000081128 0.000010431 21 1 0.000035183 0.000163290 0.000307290 22 8 -0.001325577 0.000796095 -0.001222433 23 8 -0.000193092 -0.000509947 -0.001094732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390365 RMS 0.000820963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003168389 RMS 0.000485840 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 --- -0.03890 0.00073 0.00233 0.00406 0.00480 Eigenvalues --- 0.01344 0.01450 0.01500 0.01608 0.02305 Eigenvalues --- 0.02370 0.02529 0.02848 0.03215 0.03496 Eigenvalues --- 0.03603 0.04078 0.04362 0.04643 0.05186 Eigenvalues --- 0.05189 0.05474 0.07197 0.07202 0.07503 Eigenvalues --- 0.07547 0.07945 0.08523 0.09171 0.09426 Eigenvalues --- 0.09589 0.10153 0.10658 0.10960 0.11798 Eigenvalues --- 0.11859 0.12616 0.14545 0.18525 0.18970 Eigenvalues --- 0.23055 0.25500 0.25731 0.25825 0.28627 Eigenvalues --- 0.29054 0.29882 0.30409 0.31505 0.31908 Eigenvalues --- 0.31953 0.32757 0.33976 0.35269 0.35272 Eigenvalues --- 0.35972 0.36064 0.37467 0.38792 0.39127 Eigenvalues --- 0.41499 0.41558 0.43832 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D79 1 -0.56279 -0.56173 -0.17440 0.17418 -0.15688 D82 R21 D11 D5 D69 1 0.15603 0.12334 0.11933 -0.11545 -0.11449 RFO step: Lambda0=6.167798471D-07 Lambda=-4.44442700D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03919124 RMS(Int)= 0.00097003 Iteration 2 RMS(Cart)= 0.00119942 RMS(Int)= 0.00025757 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00025757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66785 -0.00014 0.00000 -0.00071 -0.00069 2.66717 R2 2.61171 0.00082 0.00000 0.00222 0.00223 2.61394 R3 2.05423 -0.00004 0.00000 -0.00003 -0.00003 2.05420 R4 2.61360 -0.00029 0.00000 -0.00083 -0.00081 2.61279 R5 2.05393 0.00009 0.00000 0.00039 0.00039 2.05432 R6 2.86160 0.00040 0.00000 0.00061 0.00061 2.86221 R7 2.05825 -0.00002 0.00000 -0.00038 -0.00038 2.05787 R8 4.36860 0.00046 0.00000 -0.00230 -0.00234 4.36626 R9 2.94422 -0.00120 0.00000 -0.00182 -0.00179 2.94243 R10 2.07576 0.00009 0.00000 0.00049 0.00049 2.07626 R11 2.07695 0.00000 0.00000 -0.00089 -0.00089 2.07606 R12 2.86219 0.00033 0.00000 0.00057 0.00059 2.86278 R13 2.07366 0.00013 0.00000 0.00132 0.00132 2.07498 R14 2.07684 -0.00002 0.00000 -0.00046 -0.00046 2.07638 R15 2.05728 0.00003 0.00000 0.00035 0.00035 2.05763 R16 4.31452 0.00048 0.00000 0.01364 0.01365 4.32817 R17 2.06753 -0.00057 0.00000 -0.00109 -0.00109 2.06644 R18 2.08777 -0.00007 0.00000 -0.00045 -0.00045 2.08731 R19 2.68472 -0.00051 0.00000 0.00025 0.00036 2.68508 R20 2.68468 -0.00086 0.00000 -0.00147 -0.00134 2.68333 R21 2.61228 0.00136 0.00000 0.00268 0.00249 2.61477 R22 2.04384 -0.00014 0.00000 0.00000 0.00000 2.04384 R23 2.64182 -0.00233 0.00000 -0.00750 -0.00752 2.63430 R24 2.04344 -0.00012 0.00000 -0.00013 -0.00013 2.04331 R25 2.63887 -0.00317 0.00000 -0.00888 -0.00895 2.62992 A1 2.06519 -0.00018 0.00000 0.00232 0.00201 2.06720 A2 2.09051 0.00003 0.00000 -0.00029 -0.00012 2.09039 A3 2.10035 0.00018 0.00000 -0.00205 -0.00190 2.09845 A4 2.07147 0.00015 0.00000 -0.00036 -0.00069 2.07078 A5 2.09004 -0.00009 0.00000 -0.00025 -0.00010 2.08994 A6 2.09141 -0.00001 0.00000 0.00333 0.00345 2.09486 A7 2.12335 -0.00022 0.00000 -0.01049 -0.01098 2.11237 A8 2.07344 0.00014 0.00000 0.00318 0.00318 2.07663 A9 1.68278 0.00004 0.00000 0.00784 0.00809 1.69087 A10 2.02051 0.00004 0.00000 0.00176 0.00215 2.02266 A11 1.61727 0.00027 0.00000 0.01687 0.01657 1.63384 A12 1.75323 -0.00023 0.00000 -0.01118 -0.01107 1.74216 A13 1.96325 0.00034 0.00000 0.00681 0.00531 1.96856 A14 1.89896 -0.00006 0.00000 -0.00958 -0.00910 1.88986 A15 1.91585 0.00006 0.00000 0.00432 0.00477 1.92062 A16 1.90873 -0.00025 0.00000 -0.00361 -0.00311 1.90562 A17 1.93882 -0.00025 0.00000 -0.00222 -0.00185 1.93697 A18 1.83334 0.00014 0.00000 0.00377 0.00355 1.83688 A19 1.96757 0.00004 0.00000 0.00330 0.00180 1.96938 A20 1.93579 -0.00006 0.00000 -0.00019 0.00022 1.93601 A21 1.90549 -0.00023 0.00000 -0.00130 -0.00085 1.90464 A22 1.93157 0.00004 0.00000 -0.00637 -0.00585 1.92571 A23 1.87562 0.00016 0.00000 0.00626 0.00666 1.88229 A24 1.84234 0.00006 0.00000 -0.00174 -0.00196 1.84038 A25 2.08830 -0.00018 0.00000 0.01086 0.01038 2.09869 A26 2.07788 0.00018 0.00000 -0.00061 -0.00058 2.07731 A27 1.70696 -0.00008 0.00000 -0.00352 -0.00329 1.70366 A28 2.03012 -0.00004 0.00000 -0.00491 -0.00455 2.02557 A29 1.67187 0.00026 0.00000 -0.01597 -0.01619 1.65568 A30 1.72393 -0.00009 0.00000 0.00740 0.00744 1.73137 A31 1.93263 0.00000 0.00000 -0.00226 -0.00227 1.93036 A32 1.91546 -0.00093 0.00000 -0.00449 -0.00450 1.91096 A33 1.91557 -0.00073 0.00000 -0.00243 -0.00244 1.91314 A34 1.91594 -0.00003 0.00000 0.00209 0.00210 1.91804 A35 1.91710 -0.00018 0.00000 0.00105 0.00106 1.91815 A36 1.86599 0.00191 0.00000 0.00632 0.00629 1.87228 A37 1.87294 -0.00015 0.00000 0.00048 0.00002 1.87296 A38 1.56655 0.00001 0.00000 -0.01001 -0.00982 1.55673 A39 1.75225 0.00041 0.00000 0.02354 0.02375 1.77600 A40 2.22083 -0.00006 0.00000 -0.00266 -0.00281 2.21802 A41 1.90143 0.00035 0.00000 -0.00020 -0.00018 1.90125 A42 2.03448 -0.00045 0.00000 -0.00311 -0.00304 2.03144 A43 1.86283 -0.00023 0.00000 0.00126 0.00081 1.86364 A44 1.53484 -0.00005 0.00000 0.00247 0.00265 1.53750 A45 1.79604 0.00015 0.00000 -0.00525 -0.00499 1.79105 A46 2.22564 -0.00005 0.00000 -0.00196 -0.00207 2.22356 A47 1.89612 0.00059 0.00000 0.00504 0.00515 1.90126 A48 2.03772 -0.00051 0.00000 -0.00297 -0.00295 2.03477 A49 1.84887 -0.00143 0.00000 -0.00212 -0.00239 1.84648 A50 1.84746 -0.00153 0.00000 -0.00059 -0.00076 1.84670 D1 -0.03253 0.00001 0.00000 0.02229 0.02225 -0.01028 D2 -2.91193 -0.00022 0.00000 0.01023 0.01017 -2.90176 D3 2.86185 0.00018 0.00000 0.02192 0.02194 2.88378 D4 -0.01755 -0.00004 0.00000 0.00986 0.00985 -0.00770 D5 -0.59526 0.00000 0.00000 0.00620 0.00645 -0.58882 D6 2.99776 0.00011 0.00000 -0.00560 -0.00551 2.99225 D7 1.17198 0.00022 0.00000 -0.01201 -0.01211 1.15986 D8 2.79499 -0.00015 0.00000 0.00631 0.00650 2.80149 D9 0.10483 -0.00004 0.00000 -0.00549 -0.00546 0.09937 D10 -1.72096 0.00006 0.00000 -0.01189 -0.01206 -1.73302 D11 0.55996 0.00003 0.00000 0.01234 0.01202 0.57199 D12 -2.97978 -0.00006 0.00000 -0.00320 -0.00332 -2.98309 D13 -1.13542 -0.00027 0.00000 -0.01073 -0.01056 -1.14598 D14 -2.84403 0.00025 0.00000 0.02385 0.02359 -2.82044 D15 -0.10059 0.00015 0.00000 0.00831 0.00825 -0.09234 D16 1.74377 -0.00006 0.00000 0.00079 0.00101 1.74478 D17 -0.42596 -0.00017 0.00000 -0.07696 -0.07695 -0.50291 D18 1.69166 -0.00030 0.00000 -0.08371 -0.08373 1.60793 D19 -2.59420 -0.00013 0.00000 -0.08217 -0.08198 -2.67618 D20 3.10248 -0.00010 0.00000 -0.06227 -0.06240 3.04008 D21 -1.06309 -0.00023 0.00000 -0.06903 -0.06918 -1.13227 D22 0.93423 -0.00006 0.00000 -0.06749 -0.06742 0.86681 D23 1.30564 0.00002 0.00000 -0.05855 -0.05875 1.24689 D24 -2.85993 -0.00011 0.00000 -0.06531 -0.06553 -2.92546 D25 -0.86260 0.00006 0.00000 -0.06377 -0.06378 -0.92638 D26 1.05666 0.00011 0.00000 -0.03598 -0.03586 1.02080 D27 -2.97988 0.00000 0.00000 -0.03694 -0.03696 -3.01684 D28 -0.93799 -0.00053 0.00000 -0.03981 -0.03974 -0.97773 D29 -1.07743 0.00029 0.00000 -0.02907 -0.02867 -1.10610 D30 1.16921 0.00017 0.00000 -0.03003 -0.02977 1.13945 D31 -3.07208 -0.00035 0.00000 -0.03290 -0.03255 -3.10463 D32 -3.11622 0.00022 0.00000 -0.03314 -0.03298 3.13398 D33 -0.86958 0.00010 0.00000 -0.03410 -0.03408 -0.90366 D34 1.17231 -0.00042 0.00000 -0.03697 -0.03686 1.13546 D35 -0.16082 0.00010 0.00000 0.09921 0.09928 -0.06154 D36 -2.33791 0.00007 0.00000 0.10529 0.10549 -2.23243 D37 1.92234 0.00017 0.00000 0.10829 0.10824 2.03058 D38 -2.27285 0.00012 0.00000 0.10937 0.10948 -2.16337 D39 1.83325 0.00008 0.00000 0.11545 0.11569 1.94893 D40 -0.18969 0.00019 0.00000 0.11845 0.11844 -0.07124 D41 1.99467 0.00023 0.00000 0.10821 0.10808 2.10275 D42 -0.18241 0.00020 0.00000 0.11429 0.11428 -0.06813 D43 -2.20535 0.00030 0.00000 0.11728 0.11704 -2.08831 D44 0.66998 -0.00007 0.00000 -0.07277 -0.07274 0.59724 D45 -2.91108 -0.00012 0.00000 -0.06035 -0.06027 -2.97135 D46 -1.11723 -0.00009 0.00000 -0.06147 -0.06128 -1.17851 D47 2.84938 -0.00009 0.00000 -0.07547 -0.07562 2.77376 D48 -0.73168 -0.00014 0.00000 -0.06305 -0.06315 -0.79483 D49 1.06217 -0.00011 0.00000 -0.06417 -0.06416 0.99801 D50 -1.43041 0.00009 0.00000 -0.07735 -0.07729 -1.50770 D51 1.27171 0.00004 0.00000 -0.06493 -0.06482 1.20689 D52 3.06557 0.00007 0.00000 -0.06605 -0.06583 2.99973 D53 -0.93934 -0.00007 0.00000 -0.03345 -0.03354 -0.97288 D54 3.08812 0.00003 0.00000 -0.02671 -0.02666 3.06147 D55 1.04614 0.00045 0.00000 -0.02359 -0.02355 1.02259 D56 1.17339 -0.00021 0.00000 -0.02651 -0.02698 1.14641 D57 -1.08233 -0.00012 0.00000 -0.01977 -0.02010 -1.10243 D58 -3.12431 0.00030 0.00000 -0.01665 -0.01700 -3.14131 D59 -3.05362 -0.00021 0.00000 -0.03376 -0.03395 -3.08757 D60 0.97385 -0.00012 0.00000 -0.02703 -0.02706 0.94678 D61 -1.06813 0.00030 0.00000 -0.02390 -0.02396 -1.09209 D62 -2.41183 -0.00015 0.00000 0.02540 0.02539 -2.38644 D63 1.74344 0.00047 0.00000 0.02977 0.02976 1.77319 D64 -0.33524 -0.00042 0.00000 0.02370 0.02364 -0.31159 D65 2.39571 -0.00010 0.00000 -0.01983 -0.01983 2.37589 D66 -1.75873 -0.00068 0.00000 -0.02354 -0.02354 -1.78227 D67 0.31920 0.00030 0.00000 -0.01679 -0.01675 0.30244 D68 -0.06894 0.00009 0.00000 0.04099 0.04097 -0.02797 D69 -1.82430 0.00036 0.00000 0.03751 0.03768 -1.78662 D70 1.85679 0.00042 0.00000 0.03781 0.03793 1.89472 D71 1.73536 -0.00006 0.00000 0.02653 0.02635 1.76171 D72 -0.02000 0.00022 0.00000 0.02305 0.02305 0.00305 D73 -2.62209 0.00027 0.00000 0.02335 0.02331 -2.59879 D74 -1.95159 -0.00047 0.00000 0.01391 0.01380 -1.93779 D75 2.57623 -0.00020 0.00000 0.01043 0.01051 2.58674 D76 -0.02586 -0.00014 0.00000 0.01074 0.01076 -0.01510 D77 -2.14665 -0.00006 0.00000 -0.00673 -0.00650 -2.15315 D78 -0.18300 0.00008 0.00000 0.00427 0.00425 -0.17874 D79 2.47870 -0.00018 0.00000 -0.00679 -0.00683 2.47188 D80 2.19442 0.00011 0.00000 -0.02075 -0.02105 2.17338 D81 0.22408 0.00006 0.00000 -0.02171 -0.02164 0.20244 D82 -2.44369 0.00000 0.00000 -0.02145 -0.02137 -2.46506 Item Value Threshold Converged? Maximum Force 0.003168 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.193368 0.001800 NO RMS Displacement 0.039163 0.001200 NO Predicted change in Energy=-2.729582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772898 -0.702366 1.526476 2 6 0 -0.796194 0.708841 1.529754 3 6 0 -1.124114 1.369083 0.360048 4 6 0 -2.108198 0.771648 -0.624183 5 6 0 -2.123570 -0.785012 -0.592068 6 6 0 -1.091811 -1.363785 0.354229 7 1 0 -0.293451 -1.236170 2.343075 8 1 0 -0.340724 1.253871 2.352722 9 1 0 -0.999962 2.449877 0.311600 10 1 0 -3.111227 1.147726 -0.379938 11 1 0 -1.991559 -1.199378 -1.600306 12 1 0 -0.942006 -2.440809 0.297857 13 1 0 -3.113627 -1.128556 -0.261815 14 1 0 -1.899509 1.142136 -1.637156 15 6 0 2.578100 -0.016467 0.174246 16 6 0 0.710893 -0.678173 -0.881076 17 6 0 0.722659 0.705285 -0.859516 18 1 0 2.879387 -0.039150 1.225187 19 1 0 3.464918 -0.004336 -0.484128 20 1 0 0.379453 -1.315002 -1.689998 21 1 0 0.401378 1.377089 -1.643487 22 8 0 1.781816 1.135564 -0.065880 23 8 0 1.775906 -1.151534 -0.116257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411404 0.000000 3 C 2.403083 1.382629 0.000000 4 C 2.929348 2.522844 1.514615 0.000000 5 C 2.513836 2.914730 2.558429 1.557067 0.000000 6 C 1.383236 2.401047 2.733065 2.559376 1.514920 7 H 1.087037 2.167328 3.377831 4.016125 3.488258 8 H 2.167100 1.087100 2.144230 3.495492 4.000921 9 H 3.385871 2.134625 1.088980 2.218182 3.541697 10 H 3.539073 3.032972 2.131947 1.098707 2.180812 11 H 3.392479 3.855836 3.345510 2.202581 1.098030 12 H 2.135482 3.385134 3.814749 3.539781 2.220299 13 H 2.976345 3.457780 3.253164 2.180132 1.098773 14 H 3.831450 3.381474 2.154429 1.098602 2.203704 15 C 3.678067 3.708010 3.957355 4.818714 4.825309 16 C 2.828166 3.163419 3.016437 3.180447 2.851161 17 C 3.148194 2.831172 2.310526 2.841397 3.223900 18 H 3.724220 3.763263 4.331236 5.380852 5.374784 19 H 4.742242 4.766699 4.863962 5.628622 5.643784 20 H 3.471158 3.980564 3.696987 3.417378 2.784145 21 H 3.968843 3.456904 2.518202 2.775520 3.486477 22 O 3.527059 3.061743 2.946247 3.946688 4.383779 23 O 3.065407 3.575758 3.871755 4.363815 3.945459 6 7 8 9 10 6 C 0.000000 7 H 2.146898 0.000000 8 H 3.377903 2.490508 0.000000 9 H 3.815006 4.267668 2.455851 0.000000 10 H 3.305258 4.586679 3.892863 2.575124 0.000000 11 H 2.157957 4.293620 4.936609 4.237418 2.872603 12 H 1.088853 2.460629 4.270207 4.891049 4.247648 13 H 2.126636 3.840628 4.494524 4.195422 2.279346 14 H 3.301156 4.906934 4.285022 2.513368 1.746106 15 C 3.913555 3.799645 3.857338 4.347902 5.833602 16 C 2.290368 3.422750 3.911028 3.759547 4.265401 17 C 3.007745 3.880505 3.427857 2.717082 3.889014 18 H 4.275938 3.570635 3.648610 4.698856 6.314472 19 H 4.828532 4.861670 4.910572 5.156694 6.677109 20 H 2.519100 4.089583 4.843691 4.481461 4.468348 21 H 3.705789 4.817114 4.066396 2.633817 3.739994 22 O 3.831575 3.966726 3.220063 3.099709 4.903126 23 O 2.913797 3.215232 4.044991 4.567128 5.407420 11 12 13 14 15 11 H 0.000000 12 H 2.499147 0.000000 13 H 1.748030 2.598303 0.000000 14 H 2.343612 4.183131 2.919193 0.000000 15 C 5.042826 4.275963 5.815724 4.967144 0.000000 16 C 2.844677 2.688651 3.900420 3.270990 2.244554 17 C 3.397570 3.742797 4.293868 2.769716 2.243269 18 H 5.749404 4.607705 6.270103 5.694409 1.093511 19 H 5.696237 5.095967 6.677615 5.605439 1.104558 20 H 2.375523 2.639179 3.778369 3.351714 3.161590 21 H 3.516560 4.488858 4.532387 2.312861 3.159789 22 O 4.695186 4.510206 5.397220 4.002637 1.420882 23 O 4.049503 3.036571 4.891753 4.591593 1.419959 16 17 18 19 20 16 C 0.000000 17 C 1.383676 0.000000 18 H 3.089832 3.090574 0.000000 19 H 2.862914 2.857352 1.807157 0.000000 20 H 1.081554 2.211120 4.046699 3.562592 0.000000 21 H 2.213858 1.081273 4.046671 3.554957 2.692582 22 O 2.258553 1.391694 2.061909 2.075364 3.257247 23 O 1.394013 2.260429 2.062654 2.074645 2.110323 21 22 23 21 H 0.000000 22 O 2.110162 0.000000 23 O 3.258172 2.287660 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 0.796640 0.679539 1.476708 2 6 0 0.826115 -0.731388 1.454908 3 6 0 1.124553 -1.369844 0.265382 4 6 0 2.078573 -0.750866 -0.735003 5 6 0 2.088097 0.805068 -0.676371 6 6 0 1.080294 1.362534 0.307777 7 1 0 0.337558 1.196921 2.315284 8 1 0 0.395837 -1.292663 2.280510 9 1 0 1.003785 -2.450229 0.201654 10 1 0 3.089562 -1.126273 -0.524939 11 1 0 1.926585 1.236067 -1.673278 12 1 0 0.924341 2.439637 0.274198 13 1 0 3.085378 1.147628 -0.367527 14 1 0 1.843674 -1.104881 -1.748128 15 6 0 -2.587326 0.000926 0.205318 16 6 0 -0.752760 0.689622 -0.889255 17 6 0 -0.757950 -0.694042 -0.891340 18 1 0 -2.859656 0.004094 1.264371 19 1 0 -3.491874 -0.004138 -0.428571 20 1 0 -0.446474 1.341845 -1.695823 21 1 0 -0.455478 -1.350721 -1.695351 22 8 0 -1.792985 -1.142975 -0.076492 23 8 0 -1.798346 1.144653 -0.087401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546272 0.9997082 0.9278762 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 649.2650317880 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\sw4913\Desktop\Computational\exercise 2 TS opt_freq TS B3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006782 -0.001559 0.001819 Ang= 0.82 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) = -500.490558734 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 0.000010393 0.000002367 -0.000083857 2 6 -0.000067819 0.000004230 0.000038092 3 6 0.000054658 -0.000127343 -0.000046332 4 6 0.000011647 0.000165238 -0.000008731 5 6 -0.000000410 -0.000133197 0.000070742 6 6 -0.000015944 0.000134029 0.000066642 7 1 -0.000021459 -0.000005817 0.000010096 8 1 -0.000017576 0.000002267 0.000005222 9 1 0.000046231 -0.000009157 -0.000024373 10 1 0.000027590 0.000002835 0.000063242 11 1 0.000099280 0.000006410 0.000017278 12 1 -0.000036054 -0.000003307 0.000001938 13 1 -0.000003351 -0.000094093 -0.000111954 14 1 -0.000093377 0.000083467 0.000000019 15 6 -0.000005265 0.000073562 0.000085171 16 6 -0.000004553 0.000083900 0.000002737 17 6 -0.000210393 -0.000128435 0.000013973 18 1 0.000017761 -0.000016127 0.000004052 19 1 -0.000004593 0.000021579 -0.000001073 20 1 0.000029766 -0.000020125 -0.000002333 21 1 -0.000030471 -0.000000309 0.000000741 22 8 0.000233452 0.000019108 -0.000081721 23 8 -0.000019515 -0.000061081 -0.000019570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233452 RMS 0.000067530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150563 RMS 0.000033052 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 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00063 0.00127 0.00244 0.00417 Eigenvalues --- 0.01344 0.01451 0.01500 0.01608 0.02304 Eigenvalues --- 0.02371 0.02529 0.02847 0.03214 0.03495 Eigenvalues --- 0.03607 0.04080 0.04363 0.04644 0.05187 Eigenvalues --- 0.05189 0.05475 0.07194 0.07201 0.07503 Eigenvalues --- 0.07544 0.07942 0.08524 0.09179 0.09432 Eigenvalues --- 0.09591 0.10116 0.10657 0.10958 0.11803 Eigenvalues --- 0.11867 0.12626 0.14562 0.18589 0.18974 Eigenvalues --- 0.23101 0.25512 0.25751 0.25882 0.28657 Eigenvalues --- 0.29124 0.29884 0.30413 0.31510 0.31909 Eigenvalues --- 0.31954 0.32746 0.33973 0.35269 0.35272 Eigenvalues --- 0.35972 0.36063 0.37480 0.38792 0.39130 Eigenvalues --- 0.41525 0.41569 0.43836 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56268 -0.56149 0.17469 -0.17468 -0.15471 D82 R21 D11 D5 D69 1 0.15403 0.12359 0.11854 -0.11635 -0.11304 RFO step: Lambda0=9.919894406D-09 Lambda=-5.22350299D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02233596 RMS(Int)= 0.00029058 Iteration 2 RMS(Cart)= 0.00036210 RMS(Int)= 0.00008057 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66717 -0.00003 0.00000 -0.00004 0.00002 2.66719 R2 2.61394 -0.00007 0.00000 -0.00171 -0.00168 2.61226 R3 2.05420 0.00000 0.00000 0.00010 0.00010 2.05430 R4 2.61279 -0.00001 0.00000 0.00035 0.00038 2.61317 R5 2.05432 0.00000 0.00000 -0.00009 -0.00009 2.05423 R6 2.86221 -0.00005 0.00000 0.00006 0.00005 2.86226 R7 2.05787 0.00000 0.00000 -0.00003 -0.00003 2.05784 R8 4.36626 0.00000 0.00000 -0.02211 -0.02211 4.34416 R9 2.94243 0.00014 0.00000 0.00203 0.00199 2.94442 R10 2.07626 -0.00001 0.00000 -0.00009 -0.00009 2.07617 R11 2.07606 0.00001 0.00000 -0.00041 -0.00041 2.07565 R12 2.86278 -0.00007 0.00000 -0.00093 -0.00095 2.86183 R13 2.07498 -0.00001 0.00000 0.00047 0.00047 2.07544 R14 2.07638 0.00000 0.00000 -0.00004 -0.00004 2.07634 R15 2.05763 0.00000 0.00000 0.00011 0.00011 2.05775 R16 4.32817 0.00000 0.00000 0.02546 0.02544 4.35361 R17 2.06644 0.00001 0.00000 0.00000 0.00000 2.06643 R18 2.08731 0.00000 0.00000 0.00009 0.00009 2.08740 R19 2.68508 -0.00005 0.00000 -0.00174 -0.00169 2.68338 R20 2.68333 0.00006 0.00000 0.00192 0.00197 2.68530 R21 2.61477 -0.00006 0.00000 -0.00088 -0.00096 2.61381 R22 2.04384 0.00001 0.00000 -0.00037 -0.00037 2.04347 R23 2.63430 0.00004 0.00000 -0.00267 -0.00270 2.63161 R24 2.04331 0.00001 0.00000 0.00036 0.00036 2.04367 R25 2.62992 0.00015 0.00000 0.00372 0.00371 2.63363 A1 2.06720 0.00001 0.00000 0.00195 0.00186 2.06905 A2 2.09039 0.00000 0.00000 -0.00019 -0.00014 2.09025 A3 2.09845 0.00000 0.00000 -0.00164 -0.00160 2.09685 A4 2.07078 -0.00001 0.00000 -0.00215 -0.00224 2.06854 A5 2.08994 0.00000 0.00000 0.00049 0.00054 2.09048 A6 2.09486 0.00001 0.00000 0.00176 0.00181 2.09667 A7 2.11237 0.00003 0.00000 -0.00529 -0.00549 2.10688 A8 2.07663 0.00000 0.00000 -0.00008 -0.00006 2.07657 A9 1.69087 0.00004 0.00000 0.00928 0.00933 1.70020 A10 2.02266 -0.00003 0.00000 0.00022 0.00030 2.02296 A11 1.63384 -0.00002 0.00000 0.00890 0.00886 1.64270 A12 1.74216 -0.00001 0.00000 -0.00575 -0.00571 1.73644 A13 1.96856 -0.00004 0.00000 0.00057 0.00012 1.96868 A14 1.88986 0.00000 0.00000 -0.00339 -0.00326 1.88660 A15 1.92062 -0.00001 0.00000 0.00127 0.00142 1.92203 A16 1.90562 0.00003 0.00000 0.00051 0.00066 1.90628 A17 1.93697 0.00005 0.00000 0.00004 0.00015 1.93712 A18 1.83688 -0.00002 0.00000 0.00092 0.00085 1.83774 A19 1.96938 -0.00002 0.00000 0.00009 -0.00037 1.96901 A20 1.93601 0.00002 0.00000 0.00063 0.00075 1.93676 A21 1.90464 0.00004 0.00000 0.00145 0.00160 1.90623 A22 1.92571 -0.00002 0.00000 -0.00298 -0.00283 1.92288 A23 1.88229 -0.00001 0.00000 0.00309 0.00323 1.88551 A24 1.84038 -0.00002 0.00000 -0.00230 -0.00237 1.83801 A25 2.09869 0.00003 0.00000 0.00759 0.00741 2.10610 A26 2.07731 0.00000 0.00000 -0.00014 -0.00014 2.07717 A27 1.70366 0.00004 0.00000 -0.00529 -0.00523 1.69843 A28 2.02557 -0.00003 0.00000 -0.00182 -0.00175 2.02382 A29 1.65568 -0.00003 0.00000 -0.01178 -0.01183 1.64385 A30 1.73137 -0.00001 0.00000 0.00406 0.00409 1.73546 A31 1.93036 -0.00001 0.00000 -0.00021 -0.00021 1.93015 A32 1.91096 0.00003 0.00000 0.00241 0.00240 1.91336 A33 1.91314 0.00002 0.00000 -0.00148 -0.00149 1.91164 A34 1.91804 -0.00002 0.00000 -0.00041 -0.00040 1.91763 A35 1.91815 0.00000 0.00000 -0.00014 -0.00013 1.91802 A36 1.87228 -0.00003 0.00000 -0.00015 -0.00015 1.87213 A37 1.87296 -0.00001 0.00000 -0.00584 -0.00602 1.86694 A38 1.55673 -0.00002 0.00000 -0.01284 -0.01274 1.54399 A39 1.77600 0.00003 0.00000 0.00751 0.00762 1.78361 A40 2.21802 0.00002 0.00000 0.00411 0.00402 2.22204 A41 1.90125 0.00001 0.00000 0.00093 0.00091 1.90216 A42 2.03144 -0.00002 0.00000 0.00197 0.00199 2.03343 A43 1.86364 0.00000 0.00000 0.00614 0.00597 1.86961 A44 1.53750 -0.00002 0.00000 0.00842 0.00850 1.54600 A45 1.79105 0.00006 0.00000 -0.00377 -0.00366 1.78739 A46 2.22356 0.00002 0.00000 -0.00308 -0.00314 2.22043 A47 1.90126 -0.00002 0.00000 -0.00059 -0.00061 1.90066 A48 2.03477 -0.00001 0.00000 -0.00265 -0.00265 2.03212 A49 1.84648 0.00003 0.00000 0.00019 0.00012 1.84660 A50 1.84670 0.00003 0.00000 -0.00092 -0.00100 1.84570 D1 -0.01028 0.00000 0.00000 0.00732 0.00733 -0.00295 D2 -2.90176 0.00001 0.00000 0.00660 0.00659 -2.89517 D3 2.88378 0.00000 0.00000 0.00759 0.00761 2.89139 D4 -0.00770 0.00001 0.00000 0.00687 0.00688 -0.00083 D5 -0.58882 -0.00002 0.00000 0.00834 0.00842 -0.58039 D6 2.99225 0.00000 0.00000 -0.00551 -0.00550 2.98675 D7 1.15986 -0.00002 0.00000 -0.00703 -0.00709 1.15278 D8 2.80149 -0.00002 0.00000 0.00784 0.00793 2.80941 D9 0.09937 0.00000 0.00000 -0.00600 -0.00600 0.09337 D10 -1.73302 -0.00002 0.00000 -0.00752 -0.00758 -1.74060 D11 0.57199 0.00003 0.00000 0.00998 0.00991 0.58189 D12 -2.98309 0.00001 0.00000 -0.00412 -0.00415 -2.98725 D13 -1.14598 0.00003 0.00000 -0.00527 -0.00522 -1.15120 D14 -2.82044 0.00002 0.00000 0.01052 0.01046 -2.80998 D15 -0.09234 0.00000 0.00000 -0.00359 -0.00360 -0.09594 D16 1.74478 0.00002 0.00000 -0.00474 -0.00467 1.74011 D17 -0.50291 -0.00004 0.00000 -0.04392 -0.04392 -0.54683 D18 1.60793 -0.00003 0.00000 -0.04525 -0.04525 1.56268 D19 -2.67618 -0.00006 0.00000 -0.04535 -0.04529 -2.72147 D20 3.04008 -0.00002 0.00000 -0.03021 -0.03025 3.00983 D21 -1.13227 -0.00001 0.00000 -0.03154 -0.03158 -1.16385 D22 0.86681 -0.00005 0.00000 -0.03164 -0.03162 0.83519 D23 1.24689 0.00000 0.00000 -0.02834 -0.02841 1.21848 D24 -2.92546 0.00001 0.00000 -0.02966 -0.02974 -2.95520 D25 -0.92638 -0.00002 0.00000 -0.02977 -0.02978 -0.95616 D26 1.02080 -0.00003 0.00000 -0.02322 -0.02326 0.99754 D27 -3.01684 -0.00001 0.00000 -0.02225 -0.02225 -3.03909 D28 -0.97773 -0.00003 0.00000 -0.02329 -0.02327 -1.00100 D29 -1.10610 -0.00006 0.00000 -0.02084 -0.02081 -1.12691 D30 1.13945 -0.00004 0.00000 -0.01987 -0.01979 1.11965 D31 -3.10463 -0.00006 0.00000 -0.02090 -0.02082 -3.12544 D32 3.13398 -0.00002 0.00000 -0.02216 -0.02218 3.11180 D33 -0.90366 -0.00001 0.00000 -0.02119 -0.02117 -0.92483 D34 1.13546 -0.00002 0.00000 -0.02223 -0.02220 1.11326 D35 -0.06154 0.00003 0.00000 0.05600 0.05599 -0.00555 D36 -2.23243 0.00005 0.00000 0.05938 0.05942 -2.17300 D37 2.03058 0.00004 0.00000 0.06095 0.06092 2.09151 D38 -2.16337 0.00004 0.00000 0.05956 0.05958 -2.10379 D39 1.94893 0.00006 0.00000 0.06294 0.06301 2.01194 D40 -0.07124 0.00004 0.00000 0.06451 0.06451 -0.00673 D41 2.10275 0.00002 0.00000 0.05812 0.05807 2.16082 D42 -0.06813 0.00004 0.00000 0.06150 0.06150 -0.00664 D43 -2.08831 0.00003 0.00000 0.06307 0.06300 -2.02531 D44 0.59724 -0.00001 0.00000 -0.04284 -0.04285 0.55439 D45 -2.97135 -0.00001 0.00000 -0.02907 -0.02903 -3.00038 D46 -1.17851 -0.00005 0.00000 -0.03097 -0.03088 -1.20939 D47 2.77376 -0.00001 0.00000 -0.04423 -0.04431 2.72945 D48 -0.79483 -0.00001 0.00000 -0.03046 -0.03049 -0.82532 D49 0.99801 -0.00004 0.00000 -0.03236 -0.03233 0.96567 D50 -1.50770 -0.00004 0.00000 -0.04681 -0.04682 -1.55452 D51 1.20689 -0.00005 0.00000 -0.03304 -0.03300 1.17389 D52 2.99973 -0.00008 0.00000 -0.03494 -0.03485 2.96488 D53 -0.97288 0.00000 0.00000 -0.02230 -0.02225 -0.99513 D54 3.06147 -0.00001 0.00000 -0.02036 -0.02038 3.04109 D55 1.02259 0.00002 0.00000 -0.02015 -0.02016 1.00243 D56 1.14641 0.00003 0.00000 -0.01794 -0.01796 1.12845 D57 -1.10243 0.00002 0.00000 -0.01600 -0.01609 -1.11853 D58 -3.14131 0.00005 0.00000 -0.01579 -0.01588 3.12600 D59 -3.08757 -0.00001 0.00000 -0.02175 -0.02172 -3.10928 D60 0.94678 -0.00002 0.00000 -0.01981 -0.01985 0.92693 D61 -1.09209 0.00001 0.00000 -0.01960 -0.01963 -1.11173 D62 -2.38644 0.00002 0.00000 0.00388 0.00388 -2.38256 D63 1.77319 0.00002 0.00000 0.00286 0.00285 1.77605 D64 -0.31159 0.00004 0.00000 0.00335 0.00333 -0.30827 D65 2.37589 0.00002 0.00000 0.00974 0.00975 2.38563 D66 -1.78227 0.00002 0.00000 0.00843 0.00843 -1.77384 D67 0.30244 -0.00002 0.00000 0.00777 0.00778 0.31023 D68 -0.02797 0.00001 0.00000 0.02650 0.02649 -0.00148 D69 -1.78662 0.00002 0.00000 0.01149 0.01156 -1.77507 D70 1.89472 0.00007 0.00000 0.02483 0.02485 1.91957 D71 1.76171 -0.00001 0.00000 0.00631 0.00623 1.76793 D72 0.00305 0.00000 0.00000 -0.00870 -0.00870 -0.00565 D73 -2.59879 0.00005 0.00000 0.00464 0.00459 -2.59420 D74 -1.93779 -0.00002 0.00000 0.02021 0.02018 -1.91761 D75 2.58674 -0.00001 0.00000 0.00521 0.00525 2.59199 D76 -0.01510 0.00004 0.00000 0.01855 0.01855 0.00345 D77 -2.15315 -0.00002 0.00000 -0.01310 -0.01298 -2.16613 D78 -0.17874 -0.00001 0.00000 -0.01584 -0.01586 -0.19460 D79 2.47188 -0.00001 0.00000 -0.00278 -0.00282 2.46906 D80 2.17338 -0.00002 0.00000 -0.00820 -0.00832 2.16506 D81 0.20244 -0.00004 0.00000 -0.01312 -0.01310 0.18935 D82 -2.46506 -0.00001 0.00000 -0.00117 -0.00116 -2.46622 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.106999 0.001800 NO RMS Displacement 0.022337 0.001200 NO Predicted change in Energy=-2.794430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787666 -0.706631 1.530256 2 6 0 -0.788988 0.704783 1.531094 3 6 0 -1.108545 1.365400 0.359051 4 6 0 -2.113343 0.778546 -0.610549 5 6 0 -2.116637 -0.779568 -0.607174 6 6 0 -1.109241 -1.366855 0.359112 7 1 0 -0.321697 -1.246318 2.350850 8 1 0 -0.324789 1.244564 2.352576 9 1 0 -0.971956 2.444536 0.307591 10 1 0 -3.111145 1.142972 -0.330124 11 1 0 -1.947363 -1.175133 -1.617663 12 1 0 -0.970422 -2.445564 0.305733 13 1 0 -3.114151 -1.138526 -0.318437 14 1 0 -1.935705 1.169408 -1.621551 15 6 0 2.581410 0.000191 0.170406 16 6 0 0.717628 -0.689702 -0.870381 17 6 0 0.716135 0.693462 -0.867183 18 1 0 2.888275 -0.002161 1.219973 19 1 0 3.464895 0.000755 -0.492619 20 1 0 0.388052 -1.343719 -1.665981 21 1 0 0.389207 1.349118 -1.662668 22 8 0 1.781642 1.144237 -0.090153 23 8 0 1.780063 -1.143409 -0.092772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411415 0.000000 3 C 2.401666 1.382828 0.000000 4 C 2.923392 2.519125 1.514642 0.000000 5 C 2.517954 2.922009 2.559439 1.558122 0.000000 6 C 1.382348 2.401621 2.732255 2.559533 1.514418 7 H 1.087089 2.167293 3.377494 4.009982 3.491357 8 H 2.167401 1.087050 2.145464 3.492307 4.008485 9 H 3.385074 2.134754 1.088962 2.218393 3.541460 10 H 3.504370 3.008081 2.129518 1.098660 2.182193 11 H 3.387298 3.845853 3.326458 2.204243 1.098277 12 H 2.134653 3.385131 3.813839 3.541289 2.218727 13 H 3.002788 3.496417 3.278886 2.182227 1.098752 14 H 3.843359 3.386740 2.155317 1.098387 2.204588 15 C 3.701278 3.702365 3.938927 4.822492 4.825380 16 C 2.833595 3.159362 3.011621 3.199635 2.847879 17 C 3.157435 2.831476 2.298828 2.842367 3.203439 18 H 3.755675 3.757504 4.311146 5.382982 5.384419 19 H 4.762005 4.763045 4.848088 5.633437 5.636978 20 H 3.464697 3.975308 3.698632 3.446001 2.777193 21 H 3.975664 3.464596 2.516123 2.774033 3.453205 22 O 3.557075 3.070782 2.933237 3.946575 4.377775 23 O 3.068913 3.557075 3.852574 4.372713 3.947311 6 7 8 9 10 6 C 0.000000 7 H 2.145175 0.000000 8 H 3.377687 2.490885 0.000000 9 H 3.814210 4.268507 2.457788 0.000000 10 H 3.283580 4.547236 3.869236 2.583966 0.000000 11 H 2.155654 4.289167 4.924477 4.214264 2.895817 12 H 1.088914 2.457954 4.268894 4.890100 4.226653 13 H 2.128585 3.864520 4.538058 4.221285 2.281530 14 H 3.322454 4.921456 4.288868 2.505265 1.746466 15 C 3.940219 3.838769 3.841396 4.315096 5.827663 16 C 2.303832 3.430211 3.900702 3.750435 4.279028 17 C 3.013420 3.898151 3.428424 2.701113 3.890832 18 H 4.310871 3.623635 3.627795 4.660488 6.301363 19 H 4.849590 4.896814 4.899378 5.128163 6.676479 20 H 2.518615 4.080216 4.832820 4.482799 4.495834 21 H 3.702627 4.832184 4.079572 2.633368 3.751084 22 O 3.855467 4.012142 3.227080 3.071040 4.898669 23 O 2.932952 3.224790 4.014044 4.539521 5.404424 11 12 13 14 15 11 H 0.000000 12 H 2.503570 0.000000 13 H 1.746632 2.587182 0.000000 14 H 2.344573 4.208826 2.900587 0.000000 15 C 5.008828 4.314573 5.828813 4.998250 0.000000 16 C 2.810027 2.704776 3.897258 3.325767 2.243406 17 C 3.339025 3.751492 4.281168 2.797830 2.244207 18 H 5.728127 4.657854 6.299774 5.719932 1.093509 19 H 5.651635 5.127756 6.679233 5.639745 1.104604 20 H 2.341990 2.635749 3.758112 3.423102 3.160575 21 H 3.439974 4.485845 4.502094 2.332209 3.159987 22 O 4.649542 4.540623 5.406655 4.020508 1.419986 23 O 4.027407 3.069134 4.899417 4.636079 1.421000 16 17 18 19 20 16 C 0.000000 17 C 1.383168 0.000000 18 H 3.090955 3.091651 0.000000 19 H 2.857780 2.859339 1.807062 0.000000 20 H 1.081359 2.212650 4.047175 3.556874 0.000000 21 H 2.211870 1.081464 4.047335 3.556256 2.692839 22 O 2.259251 1.393657 2.062837 2.074336 3.258106 23 O 1.392586 2.259591 2.062494 2.075487 2.110168 21 22 23 21 H 0.000000 22 O 2.110369 0.000000 23 O 3.257568 2.287648 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 0.817094 0.707998 1.465740 2 6 0 0.817453 -0.703415 1.468354 3 6 0 1.102565 -1.365749 0.288422 4 6 0 2.079352 -0.780862 -0.710546 5 6 0 2.083831 0.777252 -0.709271 6 6 0 1.105174 1.366502 0.284949 7 1 0 0.375396 1.249066 2.298754 8 1 0 0.376795 -1.241814 2.303593 9 1 0 0.963793 -2.444848 0.242316 10 1 0 3.084582 -1.145667 -0.458585 11 1 0 1.885722 1.171662 -1.714958 12 1 0 0.965626 2.445245 0.234214 13 1 0 3.089520 1.135841 -0.449923 14 1 0 1.872316 -1.172872 -1.715493 15 6 0 -2.590343 0.001936 0.204664 16 6 0 -0.756915 0.689140 -0.890400 17 6 0 -0.756298 -0.694020 -0.885468 18 1 0 -2.866766 0.005842 1.262652 19 1 0 -3.492608 0.001184 -0.432568 20 1 0 -0.449996 1.341906 -1.696027 21 1 0 -0.452938 -1.350923 -1.689219 22 8 0 -1.799234 -1.143027 -0.077412 23 8 0 -1.796132 1.144612 -0.083016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535521 0.9983170 0.9268495 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 649.0735412164 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\sw4913\Desktop\Computational\exercise 2 TS opt_freq TS B3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008084 -0.000681 0.002350 Ang= 0.97 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) = -500.490583210 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 0.000033777 0.000025964 0.000182605 2 6 0.000030863 0.000024728 -0.000085435 3 6 -0.000054778 0.000172653 0.000065921 4 6 0.000034138 -0.000200060 -0.000027663 5 6 -0.000016393 0.000211148 -0.000076563 6 6 -0.000018853 -0.000228650 -0.000110734 7 1 0.000019101 0.000007735 -0.000013610 8 1 0.000023322 -0.000001217 -0.000005512 9 1 0.000019271 -0.000002355 -0.000001290 10 1 -0.000024422 -0.000056560 0.000067734 11 1 0.000016069 0.000035353 -0.000027006 12 1 -0.000027316 -0.000010714 0.000023620 13 1 -0.000021158 0.000081246 0.000009369 14 1 -0.000021307 -0.000073588 -0.000011696 15 6 -0.000025255 -0.000291067 -0.000037426 16 6 -0.000277985 -0.000179054 0.000080148 17 6 0.000475299 0.000188384 -0.000055678 18 1 -0.000063344 0.000057554 0.000013065 19 1 -0.000003101 -0.000063461 0.000017086 20 1 0.000010988 0.000015263 -0.000011897 21 1 -0.000014152 -0.000008358 0.000019850 22 8 -0.000404305 0.000109488 0.000014943 23 8 0.000309542 0.000185566 -0.000029829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475299 RMS 0.000123494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266658 RMS 0.000052851 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 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00064 0.00127 0.00292 0.00504 Eigenvalues --- 0.01345 0.01452 0.01499 0.01610 0.02304 Eigenvalues --- 0.02386 0.02529 0.02848 0.03208 0.03517 Eigenvalues --- 0.03610 0.04080 0.04362 0.04644 0.05188 Eigenvalues --- 0.05190 0.05475 0.07192 0.07202 0.07503 Eigenvalues --- 0.07544 0.07947 0.08524 0.09187 0.09445 Eigenvalues --- 0.09595 0.10159 0.10657 0.10960 0.11804 Eigenvalues --- 0.11868 0.12629 0.14565 0.18598 0.18977 Eigenvalues --- 0.23094 0.25502 0.25782 0.25891 0.28656 Eigenvalues --- 0.29119 0.29884 0.30413 0.31510 0.31912 Eigenvalues --- 0.31950 0.32762 0.33984 0.35269 0.35272 Eigenvalues --- 0.35972 0.36064 0.37560 0.38792 0.39148 Eigenvalues --- 0.41532 0.41580 0.43838 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56285 -0.56188 0.17465 -0.17387 -0.15599 D82 R21 D11 D5 D17 1 0.15569 0.12335 0.11771 -0.11710 -0.11253 RFO step: Lambda0=8.585150934D-09 Lambda=-6.63128957D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00320919 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66719 0.00005 0.00000 0.00010 0.00010 2.66729 R2 2.61226 0.00017 0.00000 0.00084 0.00084 2.61310 R3 2.05430 -0.00001 0.00000 -0.00003 -0.00003 2.05427 R4 2.61317 -0.00002 0.00000 -0.00022 -0.00022 2.61294 R5 2.05423 0.00001 0.00000 0.00006 0.00006 2.05428 R6 2.86226 0.00007 0.00000 -0.00011 -0.00011 2.86215 R7 2.05784 0.00000 0.00000 -0.00008 -0.00008 2.05776 R8 4.34416 0.00001 0.00000 0.00570 0.00570 4.34986 R9 2.94442 -0.00020 0.00000 -0.00079 -0.00079 2.94364 R10 2.07617 0.00002 0.00000 0.00013 0.00013 2.07630 R11 2.07565 -0.00002 0.00000 -0.00013 -0.00013 2.07553 R12 2.86183 0.00010 0.00000 0.00042 0.00042 2.86226 R13 2.07544 0.00001 0.00000 0.00008 0.00008 2.07552 R14 2.07634 0.00000 0.00000 -0.00007 -0.00007 2.07628 R15 2.05775 0.00001 0.00000 0.00003 0.00003 2.05778 R16 4.35361 0.00000 0.00000 -0.00615 -0.00615 4.34746 R17 2.06643 -0.00001 0.00000 0.00008 0.00008 2.06651 R18 2.08740 -0.00001 0.00000 -0.00011 -0.00011 2.08729 R19 2.68338 0.00018 0.00000 0.00129 0.00129 2.68467 R20 2.68530 -0.00020 0.00000 -0.00126 -0.00126 2.68404 R21 2.61381 0.00012 0.00000 0.00041 0.00041 2.61422 R22 2.04347 0.00000 0.00000 0.00010 0.00010 2.04357 R23 2.63161 0.00007 0.00000 0.00093 0.00093 2.63254 R24 2.04367 -0.00001 0.00000 -0.00014 -0.00014 2.04353 R25 2.63363 -0.00027 0.00000 -0.00159 -0.00158 2.63205 A1 2.06905 -0.00003 0.00000 -0.00021 -0.00021 2.06884 A2 2.09025 0.00002 0.00000 0.00001 0.00001 2.09026 A3 2.09685 0.00001 0.00000 -0.00013 -0.00013 2.09672 A4 2.06854 0.00004 0.00000 0.00049 0.00049 2.06903 A5 2.09048 -0.00001 0.00000 -0.00028 -0.00028 2.09020 A6 2.09667 -0.00002 0.00000 -0.00003 -0.00003 2.09664 A7 2.10688 -0.00005 0.00000 -0.00070 -0.00071 2.10618 A8 2.07657 0.00001 0.00000 0.00048 0.00048 2.07705 A9 1.70020 -0.00003 0.00000 -0.00178 -0.00178 1.69842 A10 2.02296 0.00005 0.00000 0.00076 0.00077 2.02373 A11 1.64270 0.00003 0.00000 0.00087 0.00087 1.64357 A12 1.73644 -0.00001 0.00000 -0.00035 -0.00035 1.73609 A13 1.96868 0.00008 0.00000 0.00049 0.00049 1.96917 A14 1.88660 -0.00002 0.00000 -0.00062 -0.00062 1.88598 A15 1.92203 0.00002 0.00000 0.00073 0.00073 1.92276 A16 1.90628 -0.00005 0.00000 -0.00067 -0.00067 1.90561 A17 1.93712 -0.00008 0.00000 -0.00041 -0.00041 1.93671 A18 1.83774 0.00004 0.00000 0.00045 0.00045 1.83818 A19 1.96901 0.00002 0.00000 0.00017 0.00017 1.96917 A20 1.93676 -0.00003 0.00000 -0.00008 -0.00008 1.93668 A21 1.90623 -0.00006 0.00000 -0.00058 -0.00058 1.90566 A22 1.92288 0.00002 0.00000 -0.00014 -0.00014 1.92275 A23 1.88551 0.00002 0.00000 0.00039 0.00039 1.88590 A24 1.83801 0.00002 0.00000 0.00026 0.00026 1.83826 A25 2.10610 -0.00005 0.00000 -0.00019 -0.00019 2.10591 A26 2.07717 0.00000 0.00000 -0.00018 -0.00018 2.07699 A27 1.69843 -0.00005 0.00000 0.00056 0.00056 1.69899 A28 2.02382 0.00005 0.00000 -0.00020 -0.00020 2.02362 A29 1.64385 0.00002 0.00000 0.00014 0.00014 1.64399 A30 1.73546 0.00003 0.00000 0.00068 0.00068 1.73614 A31 1.93015 0.00003 0.00000 0.00002 0.00002 1.93017 A32 1.91336 -0.00007 0.00000 -0.00131 -0.00131 1.91206 A33 1.91164 0.00000 0.00000 0.00088 0.00089 1.91253 A34 1.91763 0.00004 0.00000 0.00026 0.00026 1.91790 A35 1.91802 -0.00005 0.00000 -0.00017 -0.00017 1.91785 A36 1.87213 0.00006 0.00000 0.00032 0.00031 1.87244 A37 1.86694 0.00003 0.00000 0.00177 0.00177 1.86871 A38 1.54399 0.00002 0.00000 0.00206 0.00206 1.54605 A39 1.78361 0.00001 0.00000 0.00164 0.00164 1.78525 A40 2.22204 -0.00002 0.00000 -0.00116 -0.00117 2.22088 A41 1.90216 -0.00005 0.00000 -0.00086 -0.00086 1.90130 A42 2.03343 0.00005 0.00000 -0.00089 -0.00090 2.03253 A43 1.86961 -0.00002 0.00000 -0.00159 -0.00159 1.86802 A44 1.54600 0.00002 0.00000 -0.00076 -0.00076 1.54523 A45 1.78739 -0.00010 0.00000 -0.00235 -0.00235 1.78504 A46 2.22043 -0.00003 0.00000 0.00077 0.00077 2.22119 A47 1.90066 0.00006 0.00000 0.00100 0.00100 1.90165 A48 2.03212 0.00001 0.00000 0.00069 0.00068 2.03281 A49 1.84660 -0.00005 0.00000 0.00026 0.00025 1.84685 A50 1.84570 -0.00002 0.00000 0.00142 0.00141 1.84711 D1 -0.00295 0.00001 0.00000 0.00313 0.00313 0.00018 D2 -2.89517 0.00000 0.00000 0.00235 0.00235 -2.89282 D3 2.89139 0.00001 0.00000 0.00163 0.00163 2.89302 D4 -0.00083 -0.00001 0.00000 0.00085 0.00085 0.00003 D5 -0.58039 0.00003 0.00000 -0.00097 -0.00097 -0.58136 D6 2.98675 0.00001 0.00000 0.00059 0.00059 2.98734 D7 1.15278 0.00001 0.00000 -0.00050 -0.00050 1.15228 D8 2.80941 0.00003 0.00000 0.00051 0.00051 2.80993 D9 0.09337 0.00001 0.00000 0.00207 0.00207 0.09545 D10 -1.74060 0.00001 0.00000 0.00098 0.00098 -1.73962 D11 0.58189 -0.00004 0.00000 -0.00121 -0.00121 0.58068 D12 -2.98725 -0.00001 0.00000 0.00040 0.00040 -2.98685 D13 -1.15120 -0.00004 0.00000 -0.00097 -0.00097 -1.15217 D14 -2.80998 -0.00003 0.00000 -0.00047 -0.00047 -2.81046 D15 -0.09594 0.00000 0.00000 0.00114 0.00114 -0.09480 D16 1.74011 -0.00003 0.00000 -0.00023 -0.00023 1.73988 D17 -0.54683 0.00001 0.00000 -0.00300 -0.00300 -0.54982 D18 1.56268 -0.00001 0.00000 -0.00395 -0.00395 1.55873 D19 -2.72147 0.00003 0.00000 -0.00338 -0.00338 -2.72484 D20 3.00983 -0.00001 0.00000 -0.00451 -0.00451 3.00533 D21 -1.16385 -0.00003 0.00000 -0.00546 -0.00546 -1.16931 D22 0.83519 0.00001 0.00000 -0.00489 -0.00489 0.83031 D23 1.21848 -0.00002 0.00000 -0.00469 -0.00469 1.21378 D24 -2.95520 -0.00005 0.00000 -0.00565 -0.00565 -2.96085 D25 -0.95616 0.00000 0.00000 -0.00507 -0.00507 -0.96124 D26 0.99754 0.00002 0.00000 -0.00072 -0.00072 0.99682 D27 -3.03909 0.00000 0.00000 -0.00053 -0.00053 -3.03962 D28 -1.00100 0.00001 0.00000 -0.00020 -0.00020 -1.00120 D29 -1.12691 0.00007 0.00000 0.00012 0.00012 -1.12678 D30 1.11965 0.00005 0.00000 0.00031 0.00032 1.11997 D31 -3.12544 0.00005 0.00000 0.00065 0.00065 -3.12480 D32 3.11180 0.00002 0.00000 -0.00080 -0.00080 3.11100 D33 -0.92483 -0.00001 0.00000 -0.00061 -0.00061 -0.92543 D34 1.11326 0.00000 0.00000 -0.00028 -0.00028 1.11298 D35 -0.00555 0.00001 0.00000 0.00472 0.00472 -0.00083 D36 -2.17300 -0.00001 0.00000 0.00484 0.00484 -2.16816 D37 2.09151 0.00001 0.00000 0.00492 0.00492 2.09643 D38 -2.10379 0.00002 0.00000 0.00564 0.00564 -2.09815 D39 2.01194 -0.00001 0.00000 0.00577 0.00577 2.01771 D40 -0.00673 0.00001 0.00000 0.00585 0.00585 -0.00089 D41 2.16082 0.00004 0.00000 0.00573 0.00573 2.16655 D42 -0.00664 0.00002 0.00000 0.00585 0.00585 -0.00079 D43 -2.02531 0.00004 0.00000 0.00593 0.00593 -2.01938 D44 0.55439 -0.00003 0.00000 -0.00316 -0.00316 0.55124 D45 -3.00038 -0.00002 0.00000 -0.00466 -0.00466 -3.00504 D46 -1.20939 0.00003 0.00000 -0.00386 -0.00386 -1.21325 D47 2.72945 -0.00004 0.00000 -0.00325 -0.00325 2.72620 D48 -0.82532 -0.00003 0.00000 -0.00476 -0.00476 -0.83008 D49 0.96567 0.00002 0.00000 -0.00396 -0.00396 0.96172 D50 -1.55452 0.00001 0.00000 -0.00280 -0.00280 -1.55733 D51 1.17389 0.00002 0.00000 -0.00431 -0.00431 1.16958 D52 2.96488 0.00007 0.00000 -0.00351 -0.00351 2.96137 D53 -0.99513 0.00000 0.00000 -0.00089 -0.00089 -0.99602 D54 3.04109 0.00001 0.00000 -0.00079 -0.00079 3.04030 D55 1.00243 -0.00005 0.00000 -0.00047 -0.00047 1.00196 D56 1.12845 -0.00006 0.00000 -0.00097 -0.00097 1.12747 D57 -1.11853 -0.00005 0.00000 -0.00086 -0.00087 -1.11939 D58 3.12600 -0.00010 0.00000 -0.00055 -0.00055 3.12545 D59 -3.10928 0.00000 0.00000 -0.00103 -0.00103 -3.11031 D60 0.92693 0.00001 0.00000 -0.00092 -0.00092 0.92601 D61 -1.11173 -0.00004 0.00000 -0.00061 -0.00061 -1.11234 D62 -2.38256 -0.00002 0.00000 0.00392 0.00392 -2.37864 D63 1.77605 -0.00003 0.00000 0.00457 0.00457 1.78062 D64 -0.30827 -0.00003 0.00000 0.00444 0.00444 -0.30382 D65 2.38563 -0.00009 0.00000 -0.00779 -0.00780 2.37784 D66 -1.77384 -0.00009 0.00000 -0.00731 -0.00731 -1.78115 D67 0.31023 -0.00003 0.00000 -0.00690 -0.00690 0.30333 D68 -0.00148 0.00000 0.00000 0.00102 0.00102 -0.00046 D69 -1.77507 0.00000 0.00000 0.00302 0.00302 -1.77205 D70 1.91957 -0.00009 0.00000 -0.00199 -0.00199 1.91759 D71 1.76793 0.00004 0.00000 0.00473 0.00473 1.77266 D72 -0.00565 0.00004 0.00000 0.00672 0.00672 0.00107 D73 -2.59420 -0.00005 0.00000 0.00172 0.00172 -2.59248 D74 -1.91761 0.00000 0.00000 -0.00132 -0.00132 -1.91892 D75 2.59199 0.00000 0.00000 0.00068 0.00068 2.59267 D76 0.00345 -0.00009 0.00000 -0.00433 -0.00432 -0.00087 D77 -2.16613 0.00005 0.00000 0.00435 0.00435 -2.16178 D78 -0.19460 0.00007 0.00000 0.00678 0.00678 -0.18782 D79 2.46906 0.00001 0.00000 0.00137 0.00138 2.47043 D80 2.16506 0.00000 0.00000 -0.00270 -0.00270 2.16235 D81 0.18935 0.00005 0.00000 -0.00020 -0.00020 0.18915 D82 -2.46622 -0.00002 0.00000 -0.00461 -0.00461 -2.47083 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.014926 0.001800 NO RMS Displacement 0.003208 0.001200 NO Predicted change in Energy=-3.311126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786032 -0.705800 1.529447 2 6 0 -0.786328 0.705668 1.529681 3 6 0 -1.108532 1.366555 0.358655 4 6 0 -2.115439 0.779023 -0.608255 5 6 0 -2.115498 -0.778682 -0.608196 6 6 0 -1.107802 -1.366248 0.357956 7 1 0 -0.319536 -1.245478 2.349725 8 1 0 -0.320017 1.245211 2.350162 9 1 0 -0.970990 2.445483 0.306250 10 1 0 -3.112984 1.140110 -0.322372 11 1 0 -1.944225 -1.171673 -1.619398 12 1 0 -0.970266 -2.445168 0.305241 13 1 0 -3.112789 -1.139713 -0.321409 14 1 0 -1.943345 1.171963 -1.619339 15 6 0 2.579670 -0.000628 0.172756 16 6 0 0.716453 -0.691511 -0.870656 17 6 0 0.717075 0.691872 -0.870354 18 1 0 2.880377 -0.000929 1.224149 19 1 0 3.466974 -0.000382 -0.485050 20 1 0 0.388462 -1.345714 -1.666831 21 1 0 0.388906 1.346976 -1.665683 22 8 0 1.780773 1.143686 -0.092952 23 8 0 1.780753 -1.144237 -0.094142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411468 0.000000 3 C 2.401961 1.382711 0.000000 4 C 2.922635 2.518469 1.514586 0.000000 5 C 2.518395 2.922414 2.559457 1.557705 0.000000 6 C 1.382794 2.401899 2.732803 2.559509 1.514640 7 H 1.087073 2.167335 3.377809 4.009180 3.491802 8 H 2.167299 1.087080 2.145363 3.491863 4.008962 9 H 3.385411 2.134910 1.088922 2.218823 3.541377 10 H 3.500189 3.005356 2.129061 1.098731 2.181384 11 H 3.387281 3.844714 3.324706 2.203846 1.098319 12 H 2.134953 3.385389 3.814604 3.541371 2.218806 13 H 3.004621 3.499197 3.280382 2.181407 1.098717 14 H 3.844505 3.387100 2.155745 1.098321 2.203874 15 C 3.696732 3.697303 3.937840 4.823058 4.822848 16 C 2.831636 3.157860 3.012874 3.201708 2.845422 17 C 3.157826 2.832063 2.301847 2.845949 3.202300 18 H 3.746011 3.746646 4.304705 5.378123 5.377839 19 H 4.758558 4.759016 4.849290 5.637907 5.637810 20 H 3.464841 3.975675 3.701349 3.450306 2.777057 21 H 3.975327 3.464507 2.518065 2.777134 3.450904 22 O 3.555456 3.068356 2.932866 3.947023 4.375146 23 O 3.068657 3.556523 3.854487 4.375335 3.946980 6 7 8 9 10 6 C 0.000000 7 H 2.145482 0.000000 8 H 3.377752 2.490690 0.000000 9 H 3.814536 4.268886 2.458047 0.000000 10 H 3.281072 4.542520 3.867059 2.585982 0.000000 11 H 2.155781 4.289406 4.923087 4.211784 2.897001 12 H 1.088928 2.458175 4.268890 4.890652 4.223666 13 H 2.129044 3.866317 4.541445 4.223138 2.279823 14 H 3.324205 4.922829 4.289230 2.505039 1.746767 15 C 3.936580 3.833307 3.834240 4.313754 5.826899 16 C 2.300579 3.427975 3.898568 3.751440 4.280191 17 C 3.012437 3.898307 3.428333 2.703537 3.894939 18 H 4.303481 3.613207 3.614318 4.654084 6.293971 19 H 4.848177 4.891204 4.891956 5.128737 6.680048 20 H 2.517735 4.079710 4.832295 4.484901 4.499668 21 H 3.700924 4.831792 4.079209 2.635253 3.756397 22 O 3.853174 4.010746 3.223730 3.070218 4.899133 23 O 2.932137 3.223965 4.012146 4.540759 5.405459 11 12 13 14 15 11 H 0.000000 12 H 2.504919 0.000000 13 H 1.746808 2.585983 0.000000 14 H 2.343635 4.211238 2.897597 0.000000 15 C 5.004877 4.312236 5.826303 5.004422 0.000000 16 C 2.805419 2.702419 3.894310 3.332804 2.244462 17 C 3.334124 3.751022 4.280642 2.805227 2.244304 18 H 5.721292 4.652542 6.293140 5.720961 1.093549 19 H 5.651525 5.127440 6.679680 5.650890 1.104544 20 H 2.339651 2.635149 3.756508 3.431949 3.161445 21 H 3.433546 4.484668 4.500285 2.339268 3.161542 22 O 4.643978 4.539455 5.404910 4.024887 1.420667 23 O 4.025248 3.069208 4.898818 4.643265 1.420332 16 17 18 19 20 16 C 0.000000 17 C 1.383384 0.000000 18 H 3.089932 3.089789 0.000000 19 H 2.862118 2.861752 1.807058 0.000000 20 H 1.081413 2.212266 4.046709 3.561427 0.000000 21 H 2.212416 1.081390 4.046653 3.561428 2.692690 22 O 2.259547 1.392819 2.062530 2.075068 3.257720 23 O 1.393079 2.259472 2.062575 2.074742 2.110076 21 22 23 21 H 0.000000 22 O 2.110001 0.000000 23 O 3.257778 2.287923 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 0.814516 0.704964 1.467181 2 6 0 0.815160 -0.706504 1.466438 3 6 0 1.103915 -1.366512 0.286227 4 6 0 2.082627 -0.778061 -0.708670 5 6 0 2.082311 0.779644 -0.707544 6 6 0 1.102504 1.366290 0.287424 7 1 0 0.371529 1.243964 2.300830 8 1 0 0.372625 -1.246726 2.299544 9 1 0 0.965192 -2.445441 0.237035 10 1 0 3.088024 -1.139082 -0.451668 11 1 0 1.882106 1.173276 -1.713166 12 1 0 0.963257 2.445210 0.239402 13 1 0 3.087306 1.140740 -0.449136 14 1 0 1.881794 -1.170359 -1.714690 15 6 0 -2.588425 -0.000166 0.206777 16 6 0 -0.755964 0.691911 -0.888999 17 6 0 -0.756243 -0.691472 -0.889628 18 1 0 -2.858952 -0.000657 1.266336 19 1 0 -3.494171 -0.000197 -0.425395 20 1 0 -0.451026 1.346740 -1.693776 21 1 0 -0.450787 -1.345950 -1.694463 22 8 0 -1.797173 -1.144091 -0.082446 23 8 0 -1.797740 1.143832 -0.082067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534690 0.9987673 0.9271856 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 649.1130323171 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\sw4913\Desktop\Computational\exercise 2 TS opt_freq TS B3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001088 0.000264 -0.000393 Ang= -0.14 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) = -500.490586381 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 0.000012474 -0.000001340 -0.000029335 2 6 0.000017291 -0.000005745 0.000007756 3 6 0.000003212 0.000013814 0.000001330 4 6 -0.000014009 -0.000019199 -0.000005100 5 6 0.000008642 0.000015038 -0.000007640 6 6 -0.000015218 -0.000001961 0.000029421 7 1 0.000002895 0.000002102 -0.000000569 8 1 -0.000000654 -0.000001362 0.000000033 9 1 -0.000009368 0.000002775 0.000009175 10 1 0.000001372 -0.000004082 -0.000002010 11 1 0.000000563 0.000004783 -0.000002878 12 1 0.000003092 0.000000357 0.000004370 13 1 -0.000001059 0.000003299 0.000000077 14 1 0.000003715 -0.000003264 -0.000003942 15 6 -0.000027202 0.000095641 -0.000030756 16 6 0.000114780 0.000005580 0.000006483 17 6 -0.000027016 0.000001371 0.000009072 18 1 -0.000012557 -0.000014567 0.000004516 19 1 0.000009068 0.000017186 0.000014290 20 1 -0.000000355 0.000004795 0.000001235 21 1 0.000001238 -0.000003803 -0.000003580 22 8 0.000043949 -0.000045448 -0.000002871 23 8 -0.000114852 -0.000065970 0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114852 RMS 0.000027310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074546 RMS 0.000012744 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 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00016 0.00190 0.00291 0.00529 Eigenvalues --- 0.01345 0.01455 0.01498 0.01612 0.02306 Eigenvalues --- 0.02403 0.02529 0.02840 0.03202 0.03540 Eigenvalues --- 0.03614 0.04080 0.04361 0.04644 0.05178 Eigenvalues --- 0.05190 0.05474 0.07032 0.07203 0.07493 Eigenvalues --- 0.07504 0.07951 0.08524 0.09140 0.09473 Eigenvalues --- 0.09590 0.10166 0.10656 0.10965 0.11804 Eigenvalues --- 0.11867 0.12634 0.14566 0.18600 0.18974 Eigenvalues --- 0.23109 0.25488 0.25807 0.25892 0.28653 Eigenvalues --- 0.29145 0.29885 0.30412 0.31511 0.31912 Eigenvalues --- 0.31918 0.32773 0.33991 0.35269 0.35272 Eigenvalues --- 0.35972 0.36064 0.37613 0.38792 0.39160 Eigenvalues --- 0.41531 0.41580 0.43838 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56432 -0.56054 -0.17501 0.17397 0.15517 D79 R21 D11 D5 D69 1 -0.15375 0.12293 0.11777 -0.11649 -0.11385 RFO step: Lambda0=4.036795839D-09 Lambda=-1.11951448D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00620238 RMS(Int)= 0.00002340 Iteration 2 RMS(Cart)= 0.00003085 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66729 0.00000 0.00000 -0.00010 -0.00010 2.66719 R2 2.61310 -0.00002 0.00000 -0.00025 -0.00025 2.61285 R3 2.05427 0.00000 0.00000 0.00005 0.00005 2.05432 R4 2.61294 0.00001 0.00000 0.00041 0.00041 2.61336 R5 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R6 2.86215 0.00001 0.00000 0.00027 0.00027 2.86242 R7 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R8 4.34986 0.00000 0.00000 -0.00646 -0.00646 4.34340 R9 2.94364 -0.00002 0.00000 -0.00015 -0.00015 2.94349 R10 2.07630 0.00000 0.00000 -0.00003 -0.00003 2.07627 R11 2.07553 0.00000 0.00000 -0.00010 -0.00010 2.07542 R12 2.86226 0.00001 0.00000 -0.00015 -0.00015 2.86211 R13 2.07552 0.00000 0.00000 0.00012 0.00012 2.07565 R14 2.07628 0.00000 0.00000 0.00002 0.00002 2.07630 R15 2.05778 0.00000 0.00000 0.00001 0.00001 2.05779 R16 4.34746 0.00000 0.00000 0.00615 0.00615 4.35361 R17 2.06651 0.00000 0.00000 0.00010 0.00010 2.06661 R18 2.08729 0.00000 0.00000 -0.00012 -0.00012 2.08717 R19 2.68467 -0.00006 0.00000 -0.00129 -0.00128 2.68339 R20 2.68404 0.00006 0.00000 0.00163 0.00163 2.68567 R21 2.61422 0.00000 0.00000 0.00000 0.00000 2.61421 R22 2.04357 0.00000 0.00000 -0.00011 -0.00011 2.04346 R23 2.63254 -0.00007 0.00000 -0.00192 -0.00192 2.63062 R24 2.04353 0.00000 0.00000 0.00008 0.00008 2.04361 R25 2.63205 -0.00001 0.00000 0.00052 0.00052 2.63257 A1 2.06884 0.00001 0.00000 0.00061 0.00060 2.06944 A2 2.09026 0.00000 0.00000 -0.00014 -0.00014 2.09012 A3 2.09672 0.00000 0.00000 -0.00045 -0.00045 2.09627 A4 2.06903 0.00000 0.00000 -0.00065 -0.00066 2.06837 A5 2.09020 0.00000 0.00000 0.00020 0.00020 2.09040 A6 2.09664 0.00000 0.00000 0.00054 0.00054 2.09718 A7 2.10618 0.00000 0.00000 -0.00175 -0.00176 2.10442 A8 2.07705 0.00000 0.00000 0.00005 0.00005 2.07710 A9 1.69842 -0.00002 0.00000 0.00176 0.00177 1.70019 A10 2.02373 0.00000 0.00000 0.00012 0.00012 2.02385 A11 1.64357 0.00001 0.00000 0.00285 0.00284 1.64641 A12 1.73609 0.00001 0.00000 -0.00086 -0.00086 1.73523 A13 1.96917 0.00000 0.00000 0.00013 0.00010 1.96926 A14 1.88598 0.00000 0.00000 -0.00084 -0.00083 1.88515 A15 1.92276 0.00000 0.00000 0.00047 0.00048 1.92324 A16 1.90561 0.00000 0.00000 -0.00010 -0.00009 1.90552 A17 1.93671 0.00000 0.00000 -0.00014 -0.00014 1.93658 A18 1.83818 0.00000 0.00000 0.00049 0.00048 1.83867 A19 1.96917 0.00000 0.00000 -0.00013 -0.00016 1.96901 A20 1.93668 0.00000 0.00000 0.00017 0.00018 1.93685 A21 1.90566 0.00000 0.00000 -0.00007 -0.00006 1.90559 A22 1.92275 0.00000 0.00000 -0.00042 -0.00041 1.92234 A23 1.88590 0.00000 0.00000 0.00088 0.00089 1.88679 A24 1.83826 0.00000 0.00000 -0.00042 -0.00042 1.83784 A25 2.10591 0.00000 0.00000 0.00168 0.00167 2.10758 A26 2.07699 0.00000 0.00000 -0.00011 -0.00011 2.07688 A27 1.69899 -0.00001 0.00000 -0.00187 -0.00186 1.69712 A28 2.02362 0.00000 0.00000 -0.00014 -0.00014 2.02349 A29 1.64399 0.00001 0.00000 -0.00249 -0.00250 1.64149 A30 1.73614 0.00000 0.00000 0.00099 0.00099 1.73712 A31 1.93017 0.00000 0.00000 -0.00048 -0.00048 1.92970 A32 1.91206 0.00000 0.00000 0.00078 0.00079 1.91284 A33 1.91253 -0.00002 0.00000 -0.00144 -0.00143 1.91110 A34 1.91790 -0.00001 0.00000 0.00010 0.00011 1.91801 A35 1.91785 0.00002 0.00000 0.00034 0.00034 1.91819 A36 1.87244 0.00002 0.00000 0.00072 0.00071 1.87315 A37 1.86871 0.00000 0.00000 -0.00185 -0.00186 1.86686 A38 1.54605 0.00001 0.00000 -0.00236 -0.00236 1.54369 A39 1.78525 -0.00004 0.00000 0.00133 0.00134 1.78659 A40 2.22088 -0.00001 0.00000 0.00039 0.00039 2.22126 A41 1.90130 0.00003 0.00000 0.00103 0.00103 1.90232 A42 2.03253 0.00000 0.00000 0.00027 0.00027 2.03280 A43 1.86802 0.00000 0.00000 0.00184 0.00183 1.86985 A44 1.54523 0.00001 0.00000 0.00330 0.00331 1.54854 A45 1.78504 -0.00002 0.00000 -0.00092 -0.00091 1.78413 A46 2.22119 -0.00001 0.00000 -0.00109 -0.00110 2.22009 A47 1.90165 0.00000 0.00000 -0.00028 -0.00028 1.90137 A48 2.03281 0.00001 0.00000 -0.00110 -0.00110 2.03171 A49 1.84685 -0.00001 0.00000 0.00141 0.00138 1.84824 A50 1.84711 -0.00003 0.00000 0.00035 0.00034 1.84745 D1 0.00018 0.00000 0.00000 0.00188 0.00188 0.00206 D2 -2.89282 0.00000 0.00000 0.00144 0.00144 -2.89138 D3 2.89302 0.00000 0.00000 0.00186 0.00186 2.89488 D4 0.00003 0.00000 0.00000 0.00142 0.00142 0.00145 D5 -0.58136 0.00001 0.00000 0.00225 0.00225 -0.57911 D6 2.98734 0.00000 0.00000 -0.00149 -0.00149 2.98586 D7 1.15228 0.00001 0.00000 -0.00148 -0.00148 1.15079 D8 2.80993 0.00000 0.00000 0.00222 0.00223 2.81215 D9 0.09545 0.00000 0.00000 -0.00152 -0.00152 0.09393 D10 -1.73962 0.00001 0.00000 -0.00151 -0.00151 -1.74113 D11 0.58068 -0.00001 0.00000 0.00249 0.00249 0.58317 D12 -2.98685 0.00000 0.00000 -0.00165 -0.00165 -2.98850 D13 -1.15217 -0.00001 0.00000 -0.00158 -0.00158 -1.15375 D14 -2.81046 0.00000 0.00000 0.00289 0.00288 -2.80757 D15 -0.09480 0.00000 0.00000 -0.00126 -0.00126 -0.09606 D16 1.73988 0.00000 0.00000 -0.00119 -0.00118 1.73870 D17 -0.54982 0.00001 0.00000 -0.01140 -0.01140 -0.56122 D18 1.55873 0.00000 0.00000 -0.01202 -0.01202 1.54671 D19 -2.72484 0.00001 0.00000 -0.01166 -0.01165 -2.73650 D20 3.00533 0.00000 0.00000 -0.00737 -0.00738 2.99795 D21 -1.16931 0.00000 0.00000 -0.00799 -0.00800 -1.17730 D22 0.83031 0.00001 0.00000 -0.00763 -0.00763 0.82268 D23 1.21378 -0.00001 0.00000 -0.00789 -0.00790 1.20589 D24 -2.96085 -0.00001 0.00000 -0.00851 -0.00852 -2.96937 D25 -0.96124 -0.00001 0.00000 -0.00815 -0.00815 -0.96939 D26 0.99682 0.00000 0.00000 -0.00566 -0.00566 0.99115 D27 -3.03962 0.00000 0.00000 -0.00520 -0.00520 -3.04482 D28 -1.00120 0.00001 0.00000 -0.00565 -0.00564 -1.00685 D29 -1.12678 0.00000 0.00000 -0.00472 -0.00472 -1.13150 D30 1.11997 0.00000 0.00000 -0.00427 -0.00426 1.11571 D31 -3.12480 0.00001 0.00000 -0.00471 -0.00470 -3.12950 D32 3.11100 0.00000 0.00000 -0.00534 -0.00534 3.10566 D33 -0.92543 0.00000 0.00000 -0.00489 -0.00488 -0.93032 D34 1.11298 0.00000 0.00000 -0.00533 -0.00532 1.10766 D35 -0.00083 0.00000 0.00000 0.01455 0.01455 0.01372 D36 -2.16816 0.00000 0.00000 0.01507 0.01507 -2.15309 D37 2.09643 0.00000 0.00000 0.01552 0.01552 2.11195 D38 -2.09815 0.00000 0.00000 0.01559 0.01559 -2.08255 D39 2.01771 0.00000 0.00000 0.01611 0.01612 2.03382 D40 -0.00089 0.00000 0.00000 0.01656 0.01656 0.01568 D41 2.16655 0.00000 0.00000 0.01514 0.01514 2.18169 D42 -0.00079 0.00000 0.00000 0.01566 0.01566 0.01488 D43 -2.01938 0.00000 0.00000 0.01612 0.01611 -2.00327 D44 0.55124 -0.00001 0.00000 -0.01116 -0.01116 0.54008 D45 -3.00504 0.00000 0.00000 -0.00754 -0.00753 -3.01258 D46 -1.21325 0.00000 0.00000 -0.00774 -0.00773 -1.22098 D47 2.72620 -0.00001 0.00000 -0.01135 -0.01135 2.71485 D48 -0.83008 0.00000 0.00000 -0.00773 -0.00773 -0.83781 D49 0.96172 0.00000 0.00000 -0.00793 -0.00793 0.95379 D50 -1.55733 0.00000 0.00000 -0.01158 -0.01158 -1.56891 D51 1.16958 0.00000 0.00000 -0.00796 -0.00796 1.16162 D52 2.96137 0.00001 0.00000 -0.00816 -0.00816 2.95322 D53 -0.99602 -0.00001 0.00000 -0.00576 -0.00576 -1.00178 D54 3.04030 0.00000 0.00000 -0.00490 -0.00490 3.03539 D55 1.00196 0.00000 0.00000 -0.00474 -0.00474 0.99722 D56 1.12747 -0.00001 0.00000 -0.00484 -0.00485 1.12263 D57 -1.11939 0.00000 0.00000 -0.00398 -0.00399 -1.12338 D58 3.12545 0.00000 0.00000 -0.00382 -0.00383 3.12162 D59 -3.11031 0.00000 0.00000 -0.00539 -0.00538 -3.11570 D60 0.92601 0.00000 0.00000 -0.00453 -0.00453 0.92148 D61 -1.11234 0.00001 0.00000 -0.00436 -0.00437 -1.11670 D62 -2.37864 0.00002 0.00000 0.01118 0.01118 -2.36746 D63 1.78062 0.00003 0.00000 0.01120 0.01119 1.79181 D64 -0.30382 0.00000 0.00000 0.01031 0.01031 -0.29352 D65 2.37784 0.00000 0.00000 -0.00668 -0.00669 2.37115 D66 -1.78115 0.00000 0.00000 -0.00798 -0.00798 -1.78913 D67 0.30333 0.00001 0.00000 -0.00724 -0.00724 0.29608 D68 -0.00046 0.00000 0.00000 0.00668 0.00668 0.00622 D69 -1.77205 -0.00001 0.00000 0.00122 0.00123 -1.77082 D70 1.91759 -0.00002 0.00000 0.00638 0.00638 1.92397 D71 1.77266 0.00001 0.00000 0.00214 0.00214 1.77480 D72 0.00107 -0.00001 0.00000 -0.00331 -0.00331 -0.00224 D73 -2.59248 -0.00001 0.00000 0.00184 0.00184 -2.59064 D74 -1.91892 0.00003 0.00000 0.00557 0.00557 -1.91336 D75 2.59267 0.00002 0.00000 0.00011 0.00011 2.59279 D76 -0.00087 0.00002 0.00000 0.00527 0.00526 0.00439 D77 -2.16178 0.00000 0.00000 0.00245 0.00246 -2.15932 D78 -0.18782 -0.00001 0.00000 0.00139 0.00138 -0.18644 D79 2.47043 0.00001 0.00000 0.00441 0.00440 2.47483 D80 2.16235 -0.00001 0.00000 -0.00790 -0.00791 2.15444 D81 0.18915 -0.00001 0.00000 -0.00944 -0.00944 0.17971 D82 -2.47083 -0.00001 0.00000 -0.00488 -0.00488 -2.47571 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.029692 0.001800 NO RMS Displacement 0.006203 0.001200 NO Predicted change in Energy=-5.588672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786588 -0.706639 1.529032 2 6 0 -0.781303 0.704768 1.528687 3 6 0 -1.103428 1.365760 0.357441 4 6 0 -2.117309 0.780470 -0.603747 5 6 0 -2.114075 -0.777135 -0.611111 6 6 0 -1.111002 -1.366954 0.358350 7 1 0 -0.322048 -1.247706 2.349543 8 1 0 -0.311621 1.242981 2.348112 9 1 0 -0.963403 2.444322 0.304107 10 1 0 -3.112864 1.137942 -0.306659 11 1 0 -1.935315 -1.165138 -1.623015 12 1 0 -0.976208 -2.446260 0.306320 13 1 0 -3.112627 -1.141545 -0.333072 14 1 0 -1.955227 1.178415 -1.614469 15 6 0 2.577630 0.003656 0.174648 16 6 0 0.717941 -0.694463 -0.870619 17 6 0 0.714887 0.688910 -0.874786 18 1 0 2.870081 0.007742 1.228412 19 1 0 3.470335 0.001119 -0.475703 20 1 0 0.390049 -1.352404 -1.663668 21 1 0 0.385573 1.339645 -1.673281 22 8 0 1.780834 1.145769 -0.102939 23 8 0 1.781348 -1.142872 -0.092198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411417 0.000000 3 C 2.401635 1.382929 0.000000 4 C 2.920797 2.517523 1.514728 0.000000 5 C 2.519406 2.924220 2.559590 1.557626 0.000000 6 C 1.382663 2.402171 2.732725 2.559241 1.514562 7 H 1.087102 2.167227 3.377755 4.007291 3.492603 8 H 2.167372 1.087074 2.145881 3.491117 4.010825 9 H 3.385300 2.135135 1.088920 2.219031 3.541109 10 H 3.490530 2.998719 2.128559 1.098716 2.181236 11 H 3.386029 3.842072 3.319591 2.203955 1.098385 12 H 2.134774 3.385432 3.814484 3.541485 2.218647 13 H 3.011152 3.508575 3.286376 2.181299 1.098729 14 H 3.847173 3.388491 2.156174 1.098266 2.203664 15 C 3.695516 3.688823 3.929240 4.822012 4.820700 16 C 2.832327 3.156303 3.011650 3.207069 2.845083 17 C 3.159165 2.831169 2.298429 2.846608 3.197161 18 H 3.737906 3.729426 4.288540 5.369169 5.370446 19 H 4.758285 4.752802 4.845170 5.643186 5.640004 20 H 3.463354 3.974312 3.701860 3.458241 2.776589 21 H 3.976939 3.466593 2.518260 2.778668 3.443429 22 O 3.561797 3.069402 2.929046 3.947122 4.373341 23 O 3.068058 3.550806 3.849329 4.377265 3.946815 6 7 8 9 10 6 C 0.000000 7 H 2.145115 0.000000 8 H 3.377857 2.490708 0.000000 9 H 3.814518 4.269216 2.458861 0.000000 10 H 3.274781 4.531598 3.860804 2.588406 0.000000 11 H 2.155465 4.288434 4.919884 4.205545 2.902342 12 H 1.088934 2.457482 4.268616 4.890598 4.217528 13 H 2.129643 3.872342 4.551961 4.228901 2.279640 14 H 3.329209 4.926127 4.290414 2.503431 1.747034 15 C 3.939331 3.834607 3.821995 4.302619 5.822370 16 C 2.303832 3.428863 3.895371 3.749516 4.283787 17 C 3.013482 3.901540 3.427504 2.699614 3.895648 18 H 4.300677 3.608708 3.592043 4.635393 6.279286 19 H 4.853443 4.891191 4.880506 5.122048 6.682772 20 H 2.518317 4.077243 4.829363 4.485432 4.507072 21 H 3.700397 4.835103 4.082527 2.636306 3.761303 22 O 3.858663 4.020635 3.224200 3.063129 4.897942 23 O 2.935795 3.224495 4.003489 4.534167 5.403833 11 12 13 14 15 11 H 0.000000 12 H 2.506689 0.000000 13 H 1.746588 2.583678 0.000000 14 H 2.343653 4.217366 2.892018 0.000000 15 C 4.996433 4.318471 5.826517 5.012763 0.000000 16 C 2.797750 2.706311 3.893853 3.347658 2.244637 17 C 3.319776 3.752879 4.277135 2.813583 2.245150 18 H 5.709476 4.654709 6.289030 5.721542 1.093601 19 H 5.647790 5.135461 6.682919 5.667409 1.104483 20 H 2.333246 2.635153 3.752824 3.450766 3.162882 21 H 3.415111 4.484009 4.493314 2.347083 3.163040 22 O 4.632567 4.546586 5.406545 4.030376 1.419987 23 O 4.019636 3.075996 4.899899 4.654854 1.421196 16 17 18 19 20 16 C 0.000000 17 C 1.383383 0.000000 18 H 3.087187 3.087441 0.000000 19 H 2.866263 2.867894 1.806752 0.000000 20 H 1.081355 2.212424 4.045329 3.568116 0.000000 21 H 2.211861 1.081433 4.045561 3.569537 2.692070 22 O 2.259541 1.393094 2.062538 2.074510 3.257458 23 O 1.392064 2.259471 2.062344 2.075685 2.109297 21 22 23 21 H 0.000000 22 O 2.109576 0.000000 23 O 3.257437 2.288667 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 0.816487 0.711377 1.464372 2 6 0 0.809874 -0.700016 1.469331 3 6 0 1.097508 -1.365579 0.291713 4 6 0 2.083828 -0.784829 -0.700408 5 6 0 2.081840 0.772743 -0.713361 6 6 0 1.107661 1.367111 0.282430 7 1 0 0.376282 1.255895 2.295942 8 1 0 0.363487 -1.234768 2.303902 9 1 0 0.954996 -2.444180 0.246371 10 1 0 3.087193 -1.142257 -0.430815 11 1 0 1.874369 1.157263 -1.721105 12 1 0 0.972434 2.446361 0.230365 13 1 0 3.088327 1.137118 -0.465530 14 1 0 1.892326 -1.186262 -1.704583 15 6 0 -2.586013 -0.000317 0.210048 16 6 0 -0.756553 0.692077 -0.890889 17 6 0 -0.754914 -0.691305 -0.890093 18 1 0 -2.847991 -0.000283 1.271806 19 1 0 -3.497077 0.000793 -0.414326 20 1 0 -0.451025 1.346801 -1.695450 21 1 0 -0.449347 -1.345269 -1.695362 22 8 0 -1.798611 -1.144257 -0.086203 23 8 0 -1.796675 1.144408 -0.083805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529780 0.9991442 0.9275585 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 649.1455815683 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\sw4913\Desktop\Computational\exercise 2 TS opt_freq TS B3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001852 0.000131 0.000570 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) = -500.490584373 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 0.000012697 0.000005520 0.000064526 2 6 -0.000020258 0.000019885 -0.000056214 3 6 -0.000005855 -0.000020301 0.000030126 4 6 0.000035658 0.000015955 -0.000001540 5 6 -0.000027075 -0.000004215 0.000000989 6 6 0.000015344 -0.000029115 -0.000051759 7 1 -0.000003354 -0.000001984 -0.000004220 8 1 0.000004742 0.000000933 -0.000003368 9 1 0.000002852 -0.000002729 0.000008787 10 1 -0.000006713 0.000013598 -0.000016639 11 1 -0.000011967 -0.000007597 -0.000000489 12 1 -0.000005274 -0.000003259 0.000000334 13 1 0.000006222 0.000004139 0.000012363 14 1 0.000018545 -0.000011533 0.000001670 15 6 0.000092182 -0.000324515 0.000100195 16 6 -0.000280346 -0.000006447 -0.000122453 17 6 0.000092403 -0.000014133 -0.000057494 18 1 0.000039452 0.000046375 0.000014760 19 1 -0.000023130 -0.000059973 -0.000025676 20 1 -0.000018714 -0.000003300 -0.000001670 21 1 0.000001125 -0.000007130 -0.000002307 22 8 -0.000205162 0.000160189 0.000054628 23 8 0.000286626 0.000229634 0.000055449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324515 RMS 0.000082063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230705 RMS 0.000035113 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 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03879 0.00067 0.00290 0.00404 0.00531 Eigenvalues --- 0.01345 0.01456 0.01498 0.01612 0.02307 Eigenvalues --- 0.02408 0.02529 0.02837 0.03200 0.03546 Eigenvalues --- 0.03618 0.04080 0.04361 0.04645 0.05176 Eigenvalues --- 0.05190 0.05475 0.07006 0.07203 0.07488 Eigenvalues --- 0.07504 0.07955 0.08524 0.09143 0.09514 Eigenvalues --- 0.09589 0.10259 0.10659 0.10974 0.11805 Eigenvalues --- 0.11868 0.12641 0.14567 0.18603 0.18977 Eigenvalues --- 0.23147 0.25489 0.25861 0.25892 0.28648 Eigenvalues --- 0.29193 0.29885 0.30412 0.31511 0.31914 Eigenvalues --- 0.31939 0.32787 0.34001 0.35269 0.35272 Eigenvalues --- 0.35972 0.36065 0.37725 0.38792 0.39193 Eigenvalues --- 0.41531 0.41602 0.43839 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56592 -0.55980 -0.17434 0.17307 0.15726 D79 R21 D11 D5 D69 1 -0.15529 0.12272 0.11784 -0.11606 -0.11359 RFO step: Lambda0=1.835119834D-09 Lambda=-4.32262314D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00544480 RMS(Int)= 0.00001791 Iteration 2 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66719 0.00001 0.00000 0.00005 0.00005 2.66724 R2 2.61285 0.00004 0.00000 0.00020 0.00021 2.61306 R3 2.05432 0.00000 0.00000 -0.00005 -0.00005 2.05428 R4 2.61336 -0.00004 0.00000 -0.00031 -0.00031 2.61305 R5 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R6 2.86242 -0.00001 0.00000 -0.00019 -0.00019 2.86223 R7 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R8 4.34340 -0.00001 0.00000 0.00518 0.00518 4.34858 R9 2.94349 0.00002 0.00000 0.00007 0.00007 2.94356 R10 2.07627 0.00001 0.00000 0.00002 0.00002 2.07629 R11 2.07542 0.00000 0.00000 0.00010 0.00010 2.07552 R12 2.86211 0.00001 0.00000 0.00013 0.00013 2.86224 R13 2.07565 0.00000 0.00000 -0.00011 -0.00011 2.07553 R14 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R15 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05777 R16 4.35361 0.00000 0.00000 -0.00531 -0.00531 4.34830 R17 2.06661 0.00002 0.00000 -0.00008 -0.00008 2.06653 R18 2.08717 0.00000 0.00000 0.00010 0.00010 2.08727 R19 2.68339 0.00023 0.00000 0.00096 0.00096 2.68434 R20 2.68567 -0.00018 0.00000 -0.00125 -0.00125 2.68442 R21 2.61421 -0.00003 0.00000 0.00003 0.00003 2.61424 R22 2.04346 0.00001 0.00000 0.00009 0.00009 2.04356 R23 2.63062 0.00021 0.00000 0.00150 0.00150 2.63212 R24 2.04361 0.00000 0.00000 -0.00006 -0.00006 2.04355 R25 2.63257 0.00003 0.00000 -0.00042 -0.00042 2.63214 A1 2.06944 -0.00001 0.00000 -0.00050 -0.00050 2.06894 A2 2.09012 0.00001 0.00000 0.00011 0.00011 2.09023 A3 2.09627 0.00000 0.00000 0.00040 0.00040 2.09667 A4 2.06837 0.00002 0.00000 0.00056 0.00056 2.06893 A5 2.09040 -0.00001 0.00000 -0.00016 -0.00016 2.09024 A6 2.09718 -0.00001 0.00000 -0.00048 -0.00047 2.09670 A7 2.10442 0.00000 0.00000 0.00159 0.00158 2.10600 A8 2.07710 -0.00001 0.00000 -0.00010 -0.00010 2.07700 A9 1.70019 0.00001 0.00000 -0.00163 -0.00163 1.69856 A10 2.02385 0.00000 0.00000 -0.00014 -0.00014 2.02371 A11 1.64641 -0.00001 0.00000 -0.00245 -0.00246 1.64395 A12 1.73523 0.00000 0.00000 0.00091 0.00092 1.73615 A13 1.96926 0.00001 0.00000 -0.00005 -0.00008 1.96919 A14 1.88515 -0.00001 0.00000 0.00076 0.00077 1.88592 A15 1.92324 0.00000 0.00000 -0.00047 -0.00046 1.92278 A16 1.90552 0.00000 0.00000 0.00007 0.00008 1.90560 A17 1.93658 0.00000 0.00000 0.00009 0.00010 1.93667 A18 1.83867 0.00000 0.00000 -0.00040 -0.00040 1.83826 A19 1.96901 -0.00001 0.00000 0.00018 0.00015 1.96917 A20 1.93685 0.00000 0.00000 -0.00018 -0.00017 1.93668 A21 1.90559 0.00001 0.00000 0.00001 0.00002 1.90561 A22 1.92234 0.00000 0.00000 0.00039 0.00039 1.92273 A23 1.88679 0.00000 0.00000 -0.00080 -0.00080 1.88599 A24 1.83784 0.00000 0.00000 0.00040 0.00040 1.83824 A25 2.10758 0.00000 0.00000 -0.00147 -0.00148 2.10610 A26 2.07688 0.00000 0.00000 0.00007 0.00007 2.07696 A27 1.69712 0.00000 0.00000 0.00145 0.00145 1.69858 A28 2.02349 0.00001 0.00000 0.00017 0.00018 2.02366 A29 1.64149 -0.00001 0.00000 0.00234 0.00234 1.64383 A30 1.73712 0.00001 0.00000 -0.00088 -0.00088 1.73624 A31 1.92970 0.00000 0.00000 0.00037 0.00037 1.93007 A32 1.91284 0.00000 0.00000 -0.00062 -0.00062 1.91222 A33 1.91110 0.00007 0.00000 0.00107 0.00107 1.91217 A34 1.91801 0.00004 0.00000 -0.00006 -0.00006 1.91794 A35 1.91819 -0.00005 0.00000 -0.00022 -0.00022 1.91797 A36 1.87315 -0.00007 0.00000 -0.00056 -0.00057 1.87258 A37 1.86686 0.00002 0.00000 0.00155 0.00154 1.86839 A38 1.54369 -0.00001 0.00000 0.00220 0.00220 1.54589 A39 1.78659 0.00004 0.00000 -0.00156 -0.00155 1.78504 A40 2.22126 0.00002 0.00000 -0.00037 -0.00037 2.22089 A41 1.90232 -0.00007 0.00000 -0.00078 -0.00078 1.90154 A42 2.03280 0.00003 0.00000 -0.00016 -0.00016 2.03264 A43 1.86985 -0.00001 0.00000 -0.00148 -0.00149 1.86836 A44 1.54854 0.00000 0.00000 -0.00264 -0.00264 1.54590 A45 1.78413 -0.00002 0.00000 0.00075 0.00076 1.78489 A46 2.22009 -0.00001 0.00000 0.00088 0.00087 2.22096 A47 1.90137 0.00002 0.00000 0.00018 0.00018 1.90155 A48 2.03171 0.00000 0.00000 0.00094 0.00094 2.03264 A49 1.84824 0.00002 0.00000 -0.00107 -0.00109 1.84715 A50 1.84745 0.00011 0.00000 -0.00031 -0.00032 1.84713 D1 0.00206 0.00000 0.00000 -0.00185 -0.00185 0.00021 D2 -2.89138 0.00000 0.00000 -0.00146 -0.00146 -2.89284 D3 2.89488 -0.00001 0.00000 -0.00176 -0.00176 2.89313 D4 0.00145 0.00000 0.00000 -0.00137 -0.00137 0.00008 D5 -0.57911 0.00000 0.00000 -0.00190 -0.00190 -0.58100 D6 2.98586 0.00000 0.00000 0.00131 0.00131 2.98717 D7 1.15079 -0.00002 0.00000 0.00145 0.00145 1.15224 D8 2.81215 0.00000 0.00000 -0.00195 -0.00195 2.81021 D9 0.09393 0.00000 0.00000 0.00126 0.00126 0.09519 D10 -1.74113 -0.00001 0.00000 0.00140 0.00139 -1.73974 D11 0.58317 0.00000 0.00000 -0.00217 -0.00218 0.58099 D12 -2.98850 0.00000 0.00000 0.00132 0.00132 -2.98718 D13 -1.15375 0.00000 0.00000 0.00138 0.00138 -1.15236 D14 -2.80757 -0.00001 0.00000 -0.00251 -0.00252 -2.81009 D15 -0.09606 0.00000 0.00000 0.00098 0.00098 -0.09508 D16 1.73870 0.00000 0.00000 0.00104 0.00104 1.73974 D17 -0.56122 0.00001 0.00000 0.01030 0.01030 -0.55092 D18 1.54671 0.00001 0.00000 0.01087 0.01087 1.55759 D19 -2.73650 0.00001 0.00000 0.01057 0.01058 -2.72592 D20 2.99795 0.00000 0.00000 0.00691 0.00691 3.00486 D21 -1.17730 0.00000 0.00000 0.00749 0.00749 -1.16982 D22 0.82268 0.00000 0.00000 0.00719 0.00719 0.82986 D23 1.20589 0.00001 0.00000 0.00718 0.00717 1.21306 D24 -2.96937 0.00001 0.00000 0.00775 0.00775 -2.96162 D25 -0.96939 0.00001 0.00000 0.00745 0.00745 -0.96194 D26 0.99115 0.00001 0.00000 0.00510 0.00509 0.99625 D27 -3.04482 0.00000 0.00000 0.00471 0.00471 -3.04011 D28 -1.00685 0.00000 0.00000 0.00512 0.00513 -1.00172 D29 -1.13150 0.00000 0.00000 0.00424 0.00424 -1.12726 D30 1.11571 0.00000 0.00000 0.00385 0.00386 1.11957 D31 -3.12950 0.00000 0.00000 0.00427 0.00427 -3.12523 D32 3.10566 0.00000 0.00000 0.00478 0.00478 3.11044 D33 -0.93032 0.00000 0.00000 0.00440 0.00440 -0.92592 D34 1.10766 -0.00001 0.00000 0.00481 0.00481 1.11247 D35 0.01372 -0.00001 0.00000 -0.01315 -0.01315 0.00057 D36 -2.15309 -0.00001 0.00000 -0.01365 -0.01365 -2.16674 D37 2.11195 -0.00001 0.00000 -0.01404 -0.01404 2.09791 D38 -2.08255 -0.00001 0.00000 -0.01413 -0.01413 -2.09668 D39 2.03382 0.00000 0.00000 -0.01463 -0.01463 2.01920 D40 0.01568 -0.00001 0.00000 -0.01502 -0.01502 0.00066 D41 2.18169 -0.00001 0.00000 -0.01373 -0.01374 2.16795 D42 0.01488 0.00000 0.00000 -0.01424 -0.01424 0.00064 D43 -2.00327 -0.00001 0.00000 -0.01463 -0.01463 -2.01790 D44 0.54008 0.00000 0.00000 0.01002 0.01002 0.55010 D45 -3.01258 0.00000 0.00000 0.00690 0.00690 -3.00568 D46 -1.22098 0.00001 0.00000 0.00713 0.00714 -1.21384 D47 2.71485 0.00000 0.00000 0.01021 0.01021 2.72505 D48 -0.83781 0.00000 0.00000 0.00708 0.00708 -0.83073 D49 0.95379 0.00001 0.00000 0.00732 0.00732 0.96111 D50 -1.56891 0.00000 0.00000 0.01044 0.01044 -1.55846 D51 1.16162 0.00000 0.00000 0.00732 0.00732 1.16894 D52 2.95322 0.00001 0.00000 0.00756 0.00756 2.96078 D53 -1.00178 0.00002 0.00000 0.00507 0.00507 -0.99671 D54 3.03539 0.00000 0.00000 0.00433 0.00433 3.03972 D55 0.99722 -0.00003 0.00000 0.00411 0.00411 1.00133 D56 1.12263 0.00001 0.00000 0.00426 0.00426 1.12689 D57 -1.12338 -0.00001 0.00000 0.00352 0.00351 -1.11987 D58 3.12162 -0.00004 0.00000 0.00330 0.00330 3.12492 D59 -3.11570 0.00002 0.00000 0.00482 0.00482 -3.11088 D60 0.92148 0.00000 0.00000 0.00408 0.00408 0.92555 D61 -1.11670 -0.00003 0.00000 0.00386 0.00386 -1.11284 D62 -2.36746 -0.00005 0.00000 -0.00903 -0.00903 -2.37649 D63 1.79181 -0.00008 0.00000 -0.00905 -0.00906 1.78275 D64 -0.29352 0.00000 0.00000 -0.00842 -0.00842 -0.30194 D65 2.37115 -0.00002 0.00000 0.00543 0.00543 2.37658 D66 -1.78913 0.00000 0.00000 0.00644 0.00644 -1.78269 D67 0.29608 -0.00002 0.00000 0.00590 0.00591 0.30199 D68 0.00622 -0.00001 0.00000 -0.00595 -0.00595 0.00027 D69 -1.77082 0.00000 0.00000 -0.00158 -0.00157 -1.77240 D70 1.92397 -0.00002 0.00000 -0.00571 -0.00571 1.91826 D71 1.77480 0.00000 0.00000 -0.00188 -0.00189 1.77291 D72 -0.00224 0.00001 0.00000 0.00249 0.00249 0.00025 D73 -2.59064 -0.00002 0.00000 -0.00164 -0.00164 -2.59228 D74 -1.91336 -0.00003 0.00000 -0.00455 -0.00455 -1.91791 D75 2.59279 -0.00002 0.00000 -0.00017 -0.00017 2.59261 D76 0.00439 -0.00004 0.00000 -0.00430 -0.00430 0.00009 D77 -2.15932 0.00001 0.00000 -0.00183 -0.00182 -2.16114 D78 -0.18644 0.00002 0.00000 -0.00111 -0.00112 -0.18755 D79 2.47483 -0.00001 0.00000 -0.00350 -0.00350 2.47133 D80 2.15444 0.00001 0.00000 0.00647 0.00647 2.16091 D81 0.17971 0.00002 0.00000 0.00772 0.00772 0.18742 D82 -2.47571 0.00000 0.00000 0.00408 0.00408 -2.47163 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.026282 0.001800 NO RMS Displacement 0.005445 0.001200 NO Predicted change in Energy=-2.169509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785594 -0.705926 1.529169 2 6 0 -0.785319 0.705516 1.529386 3 6 0 -1.107755 1.366424 0.358372 4 6 0 -2.115635 0.779133 -0.607736 5 6 0 -2.115492 -0.778531 -0.608344 6 6 0 -1.108045 -1.366367 0.357888 7 1 0 -0.319063 -1.245758 2.349332 8 1 0 -0.318516 1.244922 2.349676 9 1 0 -0.970104 2.445340 0.305947 10 1 0 -3.112902 1.139949 -0.320567 11 1 0 -1.943810 -1.171073 -1.619656 12 1 0 -0.970770 -2.445322 0.305217 13 1 0 -3.112875 -1.139769 -0.322114 14 1 0 -1.944670 1.172487 -1.618848 15 6 0 2.579023 -0.000075 0.173365 16 6 0 0.716631 -0.691761 -0.871002 17 6 0 0.716681 0.691636 -0.871051 18 1 0 2.877923 -0.000046 1.225284 19 1 0 3.467516 -0.000162 -0.482818 20 1 0 0.388650 -1.346311 -1.666884 21 1 0 0.388570 1.346213 -1.666851 22 8 0 1.780685 1.143964 -0.094276 23 8 0 1.780530 -1.144098 -0.094106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411442 0.000000 3 C 2.401913 1.382764 0.000000 4 C 2.922460 2.518422 1.514628 0.000000 5 C 2.518504 2.922610 2.559474 1.557664 0.000000 6 C 1.382771 2.401928 2.732791 2.559460 1.514630 7 H 1.087078 2.167298 3.377788 4.009004 3.491892 8 H 2.167303 1.087078 2.145449 3.491831 4.009160 9 H 3.385380 2.134932 1.088925 2.218852 3.541354 10 H 3.499306 3.004780 2.129052 1.098725 2.181332 11 H 3.387171 3.844496 3.324225 2.203816 1.098324 12 H 2.134912 3.385375 3.814577 3.541371 2.218823 13 H 3.005279 3.500092 3.280940 2.181341 1.098723 14 H 3.844724 3.387260 2.155791 1.098318 2.203809 15 C 3.695548 3.695327 3.936226 4.822561 4.822399 16 C 2.831554 3.157546 3.012618 3.202275 2.845600 17 C 3.157700 2.831659 2.301171 2.845875 3.201814 18 H 3.743256 3.742944 4.301674 5.376123 5.376097 19 H 4.757639 4.757473 4.848532 5.638659 5.638404 20 H 3.464635 3.975467 3.701326 3.451194 2.777338 21 H 3.975484 3.464741 2.518119 2.777470 3.450406 22 O 3.555763 3.068043 2.932143 3.946903 4.374980 23 O 3.067899 3.555331 3.853524 4.375241 3.946779 6 7 8 9 10 6 C 0.000000 7 H 2.145434 0.000000 8 H 3.377781 2.490681 0.000000 9 H 3.814556 4.268898 2.458129 0.000000 10 H 3.280453 4.541531 3.866498 2.586145 0.000000 11 H 2.155765 4.289318 4.922825 4.211234 2.897452 12 H 1.088927 2.458065 4.268858 4.890663 4.223092 13 H 2.129106 3.866942 4.542428 4.223616 2.279718 14 H 3.324637 4.923105 4.289383 2.504949 1.746813 15 C 3.936403 3.832161 3.831720 4.312069 5.825945 16 C 2.301022 3.427846 3.898081 3.751225 4.280591 17 C 3.012523 3.898350 3.427950 2.702970 3.894833 18 H 4.301993 3.610540 3.609906 4.651065 6.291202 19 H 4.848614 4.889863 4.889508 5.127875 6.680425 20 H 2.517975 4.079333 4.831906 4.484963 4.500547 21 H 3.701015 4.832058 4.079548 2.635528 3.757037 22 O 3.853696 4.011351 3.223311 3.069299 4.898817 23 O 2.932161 3.223199 4.010671 4.539835 5.404982 11 12 13 14 15 11 H 0.000000 12 H 2.505126 0.000000 13 H 1.746799 2.585852 0.000000 14 H 2.343560 4.211776 2.897024 0.000000 15 C 5.004216 4.312499 5.825985 5.005071 0.000000 16 C 2.805025 2.702922 3.894496 3.334250 2.244468 17 C 3.332913 3.751214 4.280289 2.805924 2.244457 18 H 5.719623 4.651702 6.291507 5.720255 1.093560 19 H 5.652069 5.128175 6.680275 5.653091 1.104534 20 H 2.339510 2.635342 3.756559 3.433808 3.161740 21 H 3.432047 4.484706 4.499837 2.340191 3.161799 22 O 4.643064 4.540162 5.405022 4.025345 1.420493 23 O 4.024765 3.069575 4.898715 4.644192 1.420536 16 17 18 19 20 16 C 0.000000 17 C 1.383398 0.000000 18 H 3.089347 3.089338 0.000000 19 H 2.862929 2.862936 1.806995 0.000000 20 H 1.081404 2.212280 4.046423 3.562800 0.000000 21 H 2.212315 1.081400 4.046447 3.562944 2.692524 22 O 2.259513 1.392869 2.062505 2.074943 3.257656 23 O 1.392859 2.259500 2.062502 2.074996 2.109941 21 22 23 21 H 0.000000 22 O 2.109948 0.000000 23 O 3.257718 2.288062 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 0.814127 0.705859 1.466713 2 6 0 0.813940 -0.705583 1.466832 3 6 0 1.102893 -1.366385 0.287050 4 6 0 2.082781 -0.778963 -0.707360 5 6 0 2.082531 0.778701 -0.707846 6 6 0 1.103011 1.366405 0.286764 7 1 0 0.371141 1.245603 2.299886 8 1 0 0.370749 -1.245077 2.300058 9 1 0 0.963866 -2.445306 0.238491 10 1 0 3.087852 -1.139741 -0.448771 11 1 0 1.882059 1.171306 -1.713822 12 1 0 0.964227 2.445356 0.238109 13 1 0 3.087649 1.139977 -0.450145 14 1 0 1.883078 -1.172254 -1.713215 15 6 0 -2.587740 -0.000094 0.207348 16 6 0 -0.755925 0.691781 -0.889647 17 6 0 -0.755897 -0.691617 -0.889799 18 1 0 -2.856524 -0.000218 1.267361 19 1 0 -3.494583 -0.000012 -0.423233 20 1 0 -0.450809 1.346408 -1.694509 21 1 0 -0.450573 -1.346116 -1.694681 22 8 0 -1.797292 -1.144066 -0.083035 23 8 0 -1.797265 1.143997 -0.082697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534310 0.9989688 0.9273579 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 649.1364133793 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\sw4913\Desktop\Computational\exercise 2 TS opt_freq TS B3 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001579 -0.000051 -0.000483 Ang= -0.19 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) = -500.490586532 A.U. after 10 cycles NFock= 10 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 0.000005508 -0.000001255 -0.000002648 2 6 0.000001485 0.000002134 -0.000003924 3 6 0.000001349 -0.000000506 0.000002573 4 6 0.000000784 -0.000000058 -0.000001310 5 6 0.000000479 0.000000992 -0.000001679 6 6 -0.000005126 -0.000002458 0.000005139 7 1 0.000000097 0.000000344 -0.000000909 8 1 0.000000165 -0.000000528 -0.000000825 9 1 -0.000003472 0.000000602 0.000003824 10 1 0.000000751 0.000001782 -0.000003211 11 1 0.000000583 0.000000044 -0.000000836 12 1 -0.000000832 -0.000000307 0.000001172 13 1 0.000001037 -0.000000569 -0.000001399 14 1 0.000002523 -0.000001220 -0.000000995 15 6 -0.000000583 -0.000014512 0.000008188 16 6 0.000000501 0.000003243 -0.000012734 17 6 0.000001427 -0.000003870 -0.000001923 18 1 0.000000755 0.000001679 0.000005330 19 1 -0.000001686 -0.000002653 0.000002850 20 1 -0.000002104 0.000000984 0.000000130 21 1 0.000002787 -0.000002660 -0.000002798 22 8 -0.000011559 0.000010977 0.000002748 23 8 0.000005130 0.000007816 0.000003235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014512 RMS 0.000003997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011659 RMS 0.000002570 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 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03851 0.00061 0.00217 0.00294 0.00532 Eigenvalues --- 0.01345 0.01457 0.01497 0.01612 0.02311 Eigenvalues --- 0.02417 0.02529 0.02796 0.03194 0.03556 Eigenvalues --- 0.03626 0.04080 0.04360 0.04645 0.05132 Eigenvalues --- 0.05190 0.05472 0.06525 0.07204 0.07458 Eigenvalues --- 0.07504 0.07955 0.08524 0.09080 0.09519 Eigenvalues --- 0.09586 0.10276 0.10657 0.10980 0.11806 Eigenvalues --- 0.11868 0.12643 0.14567 0.18602 0.18943 Eigenvalues --- 0.23131 0.25476 0.25815 0.25892 0.28646 Eigenvalues --- 0.29175 0.29885 0.30411 0.31511 0.31874 Eigenvalues --- 0.31914 0.32790 0.33999 0.35269 0.35272 Eigenvalues --- 0.35972 0.36065 0.37741 0.38792 0.39199 Eigenvalues --- 0.41532 0.41574 0.43837 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56755 -0.55762 -0.17662 0.17328 0.15582 D79 R21 D11 D69 D5 1 -0.15215 0.12223 0.11793 -0.11556 -0.11502 RFO step: Lambda0=3.055379283D-10 Lambda=-1.88097253D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022197 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61305 0.00000 0.00000 0.00001 0.00001 2.61305 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34858 0.00000 0.00000 -0.00012 -0.00012 4.34846 R9 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34830 0.00000 0.00000 0.00001 0.00001 4.34832 R17 2.06653 0.00000 0.00000 0.00001 0.00001 2.06654 R18 2.08727 0.00000 0.00000 -0.00001 -0.00001 2.08726 R19 2.68434 0.00001 0.00000 0.00007 0.00007 2.68441 R20 2.68442 -0.00001 0.00000 -0.00005 -0.00005 2.68437 R21 2.61424 -0.00001 0.00000 0.00000 0.00000 2.61424 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63212 0.00000 0.00000 0.00001 0.00001 2.63213 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R25 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A3 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A4 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A7 2.10600 0.00000 0.00000 0.00004 0.00004 2.10604 A8 2.07700 0.00000 0.00000 -0.00003 -0.00003 2.07697 A9 1.69856 0.00000 0.00000 -0.00004 -0.00004 1.69852 A10 2.02371 0.00000 0.00000 -0.00002 -0.00002 2.02370 A11 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A12 1.73615 0.00000 0.00000 0.00008 0.00008 1.73623 A13 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A14 1.88592 0.00000 0.00000 0.00003 0.00003 1.88595 A15 1.92278 0.00000 0.00000 -0.00002 -0.00002 1.92276 A16 1.90560 0.00000 0.00000 0.00002 0.00002 1.90561 A17 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A18 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A19 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A20 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A21 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A22 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A23 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88598 A24 1.83824 0.00000 0.00000 0.00001 0.00001 1.83824 A25 2.10610 0.00000 0.00000 -0.00002 -0.00002 2.10608 A26 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A27 1.69858 0.00000 0.00000 -0.00004 -0.00004 1.69854 A28 2.02366 0.00000 0.00000 0.00001 0.00001 2.02368 A29 1.64383 0.00000 0.00000 0.00006 0.00006 1.64389 A30 1.73624 0.00000 0.00000 0.00000 0.00000 1.73624 A31 1.93007 0.00000 0.00000 -0.00002 -0.00002 1.93005 A32 1.91222 0.00000 0.00000 -0.00004 -0.00004 1.91219 A33 1.91217 0.00000 0.00000 0.00004 0.00004 1.91221 A34 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A35 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A36 1.87258 0.00000 0.00000 0.00002 0.00002 1.87260 A37 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86839 A38 1.54589 0.00000 0.00000 0.00008 0.00008 1.54597 A39 1.78504 -0.00001 0.00000 -0.00010 -0.00010 1.78493 A40 2.22089 0.00000 0.00000 0.00002 0.00002 2.22091 A41 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A42 2.03264 0.00000 0.00000 -0.00001 -0.00001 2.03263 A43 1.86836 0.00000 0.00000 0.00001 0.00001 1.86837 A44 1.54590 0.00000 0.00000 0.00009 0.00009 1.54599 A45 1.78489 -0.00001 0.00000 -0.00003 -0.00003 1.78486 A46 2.22096 0.00000 0.00000 -0.00006 -0.00006 2.22091 A47 1.90155 0.00000 0.00000 0.00002 0.00002 1.90157 A48 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A49 1.84715 0.00000 0.00000 0.00003 0.00003 1.84718 A50 1.84713 0.00000 0.00000 0.00007 0.00007 1.84720 D1 0.00021 0.00000 0.00000 -0.00013 -0.00013 0.00007 D2 -2.89284 0.00000 0.00000 -0.00010 -0.00010 -2.89294 D3 2.89313 0.00000 0.00000 -0.00008 -0.00008 2.89305 D4 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00003 D5 -0.58100 0.00000 0.00000 0.00003 0.00003 -0.58098 D6 2.98717 0.00000 0.00000 0.00004 0.00004 2.98721 D7 1.15224 0.00000 0.00000 0.00007 0.00007 1.15231 D8 2.81021 0.00000 0.00000 -0.00002 -0.00002 2.81018 D9 0.09519 0.00000 0.00000 -0.00001 -0.00001 0.09518 D10 -1.73974 0.00000 0.00000 0.00002 0.00002 -1.73972 D11 0.58099 0.00000 0.00000 -0.00001 -0.00001 0.58098 D12 -2.98718 0.00000 0.00000 -0.00004 -0.00004 -2.98722 D13 -1.15236 0.00000 0.00000 0.00002 0.00002 -1.15234 D14 -2.81009 0.00000 0.00000 -0.00005 -0.00005 -2.81014 D15 -0.09508 0.00000 0.00000 -0.00007 -0.00007 -0.09515 D16 1.73974 0.00000 0.00000 -0.00002 -0.00002 1.73972 D17 -0.55092 0.00000 0.00000 0.00027 0.00027 -0.55065 D18 1.55759 0.00000 0.00000 0.00030 0.00030 1.55789 D19 -2.72592 0.00000 0.00000 0.00029 0.00029 -2.72562 D20 3.00486 0.00000 0.00000 0.00030 0.00030 3.00516 D21 -1.16982 0.00000 0.00000 0.00033 0.00033 -1.16949 D22 0.82986 0.00000 0.00000 0.00032 0.00032 0.83019 D23 1.21306 0.00000 0.00000 0.00022 0.00022 1.21327 D24 -2.96162 0.00000 0.00000 0.00025 0.00025 -2.96137 D25 -0.96194 0.00000 0.00000 0.00025 0.00025 -0.96169 D26 0.99625 0.00000 0.00000 0.00017 0.00017 0.99642 D27 -3.04011 0.00000 0.00000 0.00015 0.00015 -3.03996 D28 -1.00172 0.00000 0.00000 0.00016 0.00016 -1.00155 D29 -1.12726 0.00000 0.00000 0.00014 0.00014 -1.12713 D30 1.11957 0.00000 0.00000 0.00011 0.00011 1.11968 D31 -3.12523 0.00000 0.00000 0.00013 0.00013 -3.12510 D32 3.11044 0.00000 0.00000 0.00014 0.00014 3.11058 D33 -0.92592 0.00000 0.00000 0.00012 0.00012 -0.92580 D34 1.11247 0.00000 0.00000 0.00013 0.00013 1.11261 D35 0.00057 0.00000 0.00000 -0.00035 -0.00035 0.00022 D36 -2.16674 0.00000 0.00000 -0.00035 -0.00035 -2.16709 D37 2.09791 0.00000 0.00000 -0.00036 -0.00036 2.09755 D38 -2.09668 0.00000 0.00000 -0.00039 -0.00039 -2.09707 D39 2.01920 0.00000 0.00000 -0.00039 -0.00039 2.01880 D40 0.00066 0.00000 0.00000 -0.00040 -0.00040 0.00026 D41 2.16795 0.00000 0.00000 -0.00038 -0.00038 2.16757 D42 0.00064 0.00000 0.00000 -0.00039 -0.00039 0.00025 D43 -2.01790 0.00000 0.00000 -0.00039 -0.00039 -2.01829 D44 0.55010 0.00000 0.00000 0.00023 0.00023 0.55033 D45 -3.00568 0.00000 0.00000 0.00022 0.00022 -3.00546 D46 -1.21384 0.00000 0.00000 0.00025 0.00025 -1.21360 D47 2.72505 0.00000 0.00000 0.00023 0.00023 2.72528 D48 -0.83073 0.00000 0.00000 0.00021 0.00021 -0.83051 D49 0.96111 0.00000 0.00000 0.00024 0.00024 0.96136 D50 -1.55846 0.00000 0.00000 0.00023 0.00023 -1.55823 D51 1.16894 0.00000 0.00000 0.00021 0.00021 1.16916 D52 2.96078 0.00000 0.00000 0.00024 0.00024 2.96103 D53 -0.99671 0.00000 0.00000 0.00013 0.00013 -0.99657 D54 3.03972 0.00000 0.00000 0.00009 0.00009 3.03981 D55 1.00133 0.00000 0.00000 0.00009 0.00009 1.00141 D56 1.12689 0.00000 0.00000 0.00012 0.00012 1.12701 D57 -1.11987 0.00000 0.00000 0.00008 0.00008 -1.11979 D58 3.12492 0.00000 0.00000 0.00007 0.00007 3.12499 D59 -3.11088 0.00000 0.00000 0.00015 0.00015 -3.11073 D60 0.92555 0.00000 0.00000 0.00010 0.00010 0.92565 D61 -1.11284 0.00000 0.00000 0.00010 0.00010 -1.11274 D62 -2.37649 0.00000 0.00000 0.00030 0.00030 -2.37619 D63 1.78275 0.00000 0.00000 0.00034 0.00034 1.78309 D64 -0.30194 0.00000 0.00000 0.00034 0.00034 -0.30160 D65 2.37658 0.00000 0.00000 -0.00039 -0.00039 2.37618 D66 -1.78269 0.00000 0.00000 -0.00040 -0.00040 -1.78309 D67 0.30199 0.00000 0.00000 -0.00039 -0.00039 0.30160 D68 0.00027 0.00000 0.00000 -0.00018 -0.00018 0.00009 D69 -1.77240 -0.00001 0.00000 -0.00028 -0.00028 -1.77268 D70 1.91826 -0.00001 0.00000 -0.00020 -0.00020 1.91806 D71 1.77291 0.00000 0.00000 -0.00007 -0.00007 1.77284 D72 0.00025 0.00000 0.00000 -0.00018 -0.00018 0.00007 D73 -2.59228 -0.00001 0.00000 -0.00010 -0.00010 -2.59238 D74 -1.91791 0.00001 0.00000 -0.00006 -0.00006 -1.91796 D75 2.59261 0.00000 0.00000 -0.00016 -0.00016 2.59246 D76 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00001 D77 -2.16114 0.00000 0.00000 0.00034 0.00034 -2.16080 D78 -0.18755 0.00000 0.00000 0.00028 0.00028 -0.18727 D79 2.47133 0.00000 0.00000 0.00031 0.00031 2.47164 D80 2.16091 0.00000 0.00000 -0.00016 -0.00016 2.16074 D81 0.18742 0.00000 0.00000 -0.00017 -0.00017 0.18726 D82 -2.47163 0.00000 0.00000 -0.00008 -0.00008 -2.47171 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001048 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-9.252101D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3012 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,16) 2.301 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,19) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5416 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7615 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1303 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5409 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7619 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1322 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6647 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0035 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3203 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9503 -DE/DX = 0.0 ! ! A11 A(4,3,17) 94.1917 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.4739 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.826 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0554 -DE/DX = 0.0 ! ! A15 A(3,4,14) 110.167 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.1826 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.9633 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3246 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.825 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9635 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1835 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1644 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0595 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3232 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6706 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0008 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3214 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9474 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.1846 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.4793 -DE/DX = 0.0 ! ! A31 A(18,15,19) 110.5848 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5623 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5592 -DE/DX = 0.0 ! ! A34 A(19,15,22) 109.8902 -DE/DX = 0.0 ! ! A35 A(19,15,23) 109.8914 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2908 -DE/DX = 0.0 ! ! A37 A(6,16,17) 107.0511 -DE/DX = 0.0 ! ! A38 A(6,16,20) 88.5729 -DE/DX = 0.0 ! ! A39 A(6,16,23) 102.2751 -DE/DX = 0.0 ! ! A40 A(17,16,20) 127.2477 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9502 -DE/DX = 0.0 ! ! A42 A(20,16,23) 116.4616 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0489 -DE/DX = 0.0 ! ! A44 A(3,17,21) 88.5736 -DE/DX = 0.0 ! ! A45 A(3,17,22) 102.2668 -DE/DX = 0.0 ! ! A46 A(16,17,21) 127.2519 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9506 -DE/DX = 0.0 ! ! A48 A(21,17,22) 116.4618 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.834 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8329 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0118 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.7477 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.7639 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0044 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.289 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.1521 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 66.0184 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 161.0129 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.454 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -99.6796 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.2883 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.1529 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -66.0255 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -161.0064 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.4477 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 99.6797 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.5654 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 89.2431 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -156.1836 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.1659 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -67.0256 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 47.5477 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 69.503 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -169.6884 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -55.1151 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 57.0807 -DE/DX = 0.0 ! ! D27 D(2,3,17,21) -174.1854 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) -57.3942 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -64.5874 -DE/DX = 0.0 ! ! D30 D(4,3,17,21) 64.1465 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) -179.0623 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.2149 -DE/DX = 0.0 ! ! D33 D(9,3,17,21) -53.0512 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) 63.74 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0326 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -124.1452 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 120.2011 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.1309 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 115.6914 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 0.0377 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 124.2143 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 0.0366 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -115.6171 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 31.5184 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -172.2127 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) -69.548 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 156.1341 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) -47.5971 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) 55.0677 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) -89.2933 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) 66.9755 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) 169.6402 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) -57.1071 -DE/DX = 0.0 ! ! D54 D(1,6,16,20) 174.1633 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) 57.3718 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) 64.5659 -DE/DX = 0.0 ! ! D57 D(5,6,16,20) -64.1637 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) 179.0448 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) -178.2401 -DE/DX = 0.0 ! ! D60 D(12,6,16,20) 53.0303 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) -63.7612 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) -136.1629 -DE/DX = 0.0 ! ! D63 D(19,15,22,17) 102.1443 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -17.2998 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) 136.1679 -DE/DX = 0.0 ! ! D66 D(19,15,23,16) -102.1405 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 17.3027 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) 0.0153 -DE/DX = 0.0 ! ! D69 D(6,16,17,21) -101.5508 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) 109.9082 -DE/DX = 0.0 ! ! D71 D(20,16,17,3) 101.5804 -DE/DX = 0.0 ! ! D72 D(20,16,17,21) 0.0142 -DE/DX = 0.0 ! ! D73 D(20,16,17,22) -148.5267 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) -109.888 -DE/DX = 0.0 ! ! D75 D(23,16,17,21) 148.5458 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0049 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) -123.8243 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -10.746 -DE/DX = 0.0 ! ! D79 D(20,16,23,15) 141.5969 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) 123.8108 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 10.7386 -DE/DX = 0.0 ! ! D82 D(21,17,22,15) -141.6139 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785594 -0.705926 1.529169 2 6 0 -0.785319 0.705516 1.529386 3 6 0 -1.107755 1.366424 0.358372 4 6 0 -2.115635 0.779133 -0.607736 5 6 0 -2.115492 -0.778531 -0.608344 6 6 0 -1.108045 -1.366367 0.357888 7 1 0 -0.319063 -1.245758 2.349332 8 1 0 -0.318516 1.244922 2.349676 9 1 0 -0.970104 2.445340 0.305947 10 1 0 -3.112902 1.139949 -0.320567 11 1 0 -1.943810 -1.171073 -1.619656 12 1 0 -0.970770 -2.445322 0.305217 13 1 0 -3.112875 -1.139769 -0.322114 14 1 0 -1.944670 1.172487 -1.618848 15 6 0 2.579023 -0.000075 0.173365 16 6 0 0.716631 -0.691761 -0.871002 17 6 0 0.716681 0.691636 -0.871051 18 1 0 2.877923 -0.000046 1.225284 19 1 0 3.467516 -0.000162 -0.482818 20 1 0 0.388650 -1.346311 -1.666884 21 1 0 0.388570 1.346213 -1.666851 22 8 0 1.780685 1.143964 -0.094276 23 8 0 1.780530 -1.144098 -0.094106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411442 0.000000 3 C 2.401913 1.382764 0.000000 4 C 2.922460 2.518422 1.514628 0.000000 5 C 2.518504 2.922610 2.559474 1.557664 0.000000 6 C 1.382771 2.401928 2.732791 2.559460 1.514630 7 H 1.087078 2.167298 3.377788 4.009004 3.491892 8 H 2.167303 1.087078 2.145449 3.491831 4.009160 9 H 3.385380 2.134932 1.088925 2.218852 3.541354 10 H 3.499306 3.004780 2.129052 1.098725 2.181332 11 H 3.387171 3.844496 3.324225 2.203816 1.098324 12 H 2.134912 3.385375 3.814577 3.541371 2.218823 13 H 3.005279 3.500092 3.280940 2.181341 1.098723 14 H 3.844724 3.387260 2.155791 1.098318 2.203809 15 C 3.695548 3.695327 3.936226 4.822561 4.822399 16 C 2.831554 3.157546 3.012618 3.202275 2.845600 17 C 3.157700 2.831659 2.301171 2.845875 3.201814 18 H 3.743256 3.742944 4.301674 5.376123 5.376097 19 H 4.757639 4.757473 4.848532 5.638659 5.638404 20 H 3.464635 3.975467 3.701326 3.451194 2.777338 21 H 3.975484 3.464741 2.518119 2.777470 3.450406 22 O 3.555763 3.068043 2.932143 3.946903 4.374980 23 O 3.067899 3.555331 3.853524 4.375241 3.946779 6 7 8 9 10 6 C 0.000000 7 H 2.145434 0.000000 8 H 3.377781 2.490681 0.000000 9 H 3.814556 4.268898 2.458129 0.000000 10 H 3.280453 4.541531 3.866498 2.586145 0.000000 11 H 2.155765 4.289318 4.922825 4.211234 2.897452 12 H 1.088927 2.458065 4.268858 4.890663 4.223092 13 H 2.129106 3.866942 4.542428 4.223616 2.279718 14 H 3.324637 4.923105 4.289383 2.504949 1.746813 15 C 3.936403 3.832161 3.831720 4.312069 5.825945 16 C 2.301022 3.427846 3.898081 3.751225 4.280591 17 C 3.012523 3.898350 3.427950 2.702970 3.894833 18 H 4.301993 3.610540 3.609906 4.651065 6.291202 19 H 4.848614 4.889863 4.889508 5.127875 6.680425 20 H 2.517975 4.079333 4.831906 4.484963 4.500547 21 H 3.701015 4.832058 4.079548 2.635528 3.757037 22 O 3.853696 4.011351 3.223311 3.069299 4.898817 23 O 2.932161 3.223199 4.010671 4.539835 5.404982 11 12 13 14 15 11 H 0.000000 12 H 2.505126 0.000000 13 H 1.746799 2.585852 0.000000 14 H 2.343560 4.211776 2.897024 0.000000 15 C 5.004216 4.312499 5.825985 5.005071 0.000000 16 C 2.805025 2.702922 3.894496 3.334250 2.244468 17 C 3.332913 3.751214 4.280289 2.805924 2.244457 18 H 5.719623 4.651702 6.291507 5.720255 1.093560 19 H 5.652069 5.128175 6.680275 5.653091 1.104534 20 H 2.339510 2.635342 3.756559 3.433808 3.161740 21 H 3.432047 4.484706 4.499837 2.340191 3.161799 22 O 4.643064 4.540162 5.405022 4.025345 1.420493 23 O 4.024765 3.069575 4.898715 4.644192 1.420536 16 17 18 19 20 16 C 0.000000 17 C 1.383398 0.000000 18 H 3.089347 3.089338 0.000000 19 H 2.862929 2.862936 1.806995 0.000000 20 H 1.081404 2.212280 4.046423 3.562800 0.000000 21 H 2.212315 1.081400 4.046447 3.562944 2.692524 22 O 2.259513 1.392869 2.062505 2.074943 3.257656 23 O 1.392859 2.259500 2.062502 2.074996 2.109941 21 22 23 21 H 0.000000 22 O 2.109948 0.000000 23 O 3.257718 2.288062 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 0.814127 0.705859 1.466713 2 6 0 0.813940 -0.705583 1.466832 3 6 0 1.102893 -1.366385 0.287050 4 6 0 2.082781 -0.778963 -0.707360 5 6 0 2.082531 0.778701 -0.707846 6 6 0 1.103011 1.366405 0.286764 7 1 0 0.371141 1.245603 2.299886 8 1 0 0.370749 -1.245077 2.300058 9 1 0 0.963866 -2.445306 0.238491 10 1 0 3.087852 -1.139741 -0.448771 11 1 0 1.882059 1.171306 -1.713822 12 1 0 0.964227 2.445356 0.238109 13 1 0 3.087649 1.139977 -0.450145 14 1 0 1.883078 -1.172254 -1.713215 15 6 0 -2.587740 -0.000094 0.207348 16 6 0 -0.755925 0.691781 -0.889647 17 6 0 -0.755897 -0.691617 -0.889799 18 1 0 -2.856524 -0.000218 1.267361 19 1 0 -3.494583 -0.000012 -0.423233 20 1 0 -0.450809 1.346408 -1.694509 21 1 0 -0.450573 -1.346116 -1.694681 22 8 0 -1.797292 -1.144066 -0.083035 23 8 0 -1.797265 1.143997 -0.082697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534310 0.9989688 0.9273579 ********************************************************************** 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 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18499 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35122 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19649 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11967 0.13057 0.13383 0.14568 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24289 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48733 0.50574 0.53042 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58248 Alpha virt. eigenvalues -- 0.58291 0.60597 0.62646 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68027 0.69178 0.72548 0.73816 0.74704 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81298 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85914 0.86660 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90403 0.91948 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97337 0.98561 1.01132 Alpha virt. eigenvalues -- 1.05339 1.07615 1.12037 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19959 1.20300 1.25153 1.28989 Alpha virt. eigenvalues -- 1.31428 1.32931 1.39991 1.41505 1.44138 Alpha virt. eigenvalues -- 1.46294 1.48671 1.53312 1.56392 1.58419 Alpha virt. eigenvalues -- 1.62896 1.64405 1.67979 1.73247 1.74687 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85798 1.87087 1.89385 Alpha virt. eigenvalues -- 1.89862 1.94414 1.96130 1.96315 1.98888 Alpha virt. eigenvalues -- 2.01322 2.01547 2.02321 2.05930 2.07781 Alpha virt. eigenvalues -- 2.09873 2.11354 2.18117 2.18364 2.23786 Alpha virt. eigenvalues -- 2.26189 2.27830 2.27962 2.31627 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41458 2.44862 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55038 2.59075 2.63364 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70153 2.75479 Alpha virt. eigenvalues -- 2.76753 2.80343 2.88871 2.89680 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01182 4.12434 4.12771 Alpha virt. eigenvalues -- 4.22309 4.28838 4.36075 4.37987 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60323 4.87093 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23737 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00008 0.00003 -0.00003 -0.00021 -0.00032 3 2PX 0.00005 -0.00005 0.00004 0.00009 0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 6 3S 0.00093 -0.00025 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0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23553 182 3PY 0.00000 0.27451 183 3PZ 0.00000 0.00000 0.33564 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60692 4 2PY 0.74878 5 2PZ 0.72133 6 3S 0.49774 7 3PX 0.40286 8 3PY 0.20002 9 3PZ 0.21528 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60694 19 2PY 0.74878 20 2PZ 0.72131 21 3S 0.49775 22 3PX 0.40284 23 3PY 0.20002 24 3PZ 0.21530 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00313 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72574 35 2PZ 0.69719 36 3S 0.58678 37 3PX 0.33972 38 3PY 0.24543 39 3PZ 0.24617 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70886 49 2PY 0.68425 50 2PZ 0.71025 51 3S 0.58577 52 3PX 0.31163 53 3PY 0.27242 54 3PZ 0.30474 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00536 60 4YZ 0.00752 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70887 64 2PY 0.68424 65 2PZ 0.71023 66 3S 0.58577 67 3PX 0.31163 68 3PY 0.27242 69 3PZ 0.30474 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00714 74 4XZ 0.00535 75 4YZ 0.00751 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60220 79 2PY 0.72573 80 2PZ 0.69723 81 3S 0.58678 82 3PX 0.33979 83 3PY 0.24542 84 3PZ 0.24610 85 4XX -0.01607 86 4YY 0.01166 87 4ZZ -0.00553 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00694 91 7 H 1S 0.53326 92 2S 0.34344 93 8 H 1S 0.53326 94 2S 0.34344 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.52925 98 2S 0.32171 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.53316 102 2S 0.34211 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.53342 106 2S 0.33923 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67628 110 2PY 0.53365 111 2PZ 0.77486 112 3S 0.44897 113 3PX 0.18875 114 3PY 0.10122 115 3PZ 0.28849 116 4XX 0.00761 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01634 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60645 125 2PY 0.75458 126 2PZ 0.64390 127 3S 0.48906 128 3PX 0.27375 129 3PY 0.17608 130 3PZ 0.24776 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60646 140 2PY 0.75456 141 2PZ 0.64391 142 3S 0.48906 143 3PX 0.27374 144 3PY 0.17606 145 3PZ 0.24781 146 4XX -0.00673 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01212 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54105 153 2S 0.30637 154 19 H 1S 0.54065 155 2S 0.33335 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.52886 159 2S 0.31107 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90457 163 2PY 0.96626 164 2PZ 1.04406 165 3S 1.01130 166 3PX 0.48628 167 3PY 0.56109 168 3PZ 0.60069 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90458 178 2PY 0.96625 179 2PZ 1.04404 180 3S 1.01132 181 3PX 0.48630 182 3PY 0.56110 183 3PZ 0.60068 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00463 189 4YZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863710 0.513824 -0.040457 -0.030112 -0.024796 0.567580 2 C 0.513824 4.863741 0.567569 -0.024799 -0.030124 -0.040447 3 C -0.040457 0.567569 4.996754 0.371235 -0.035086 -0.023078 4 C -0.030112 -0.024799 0.371235 5.075075 0.329139 -0.035096 5 C -0.024796 -0.030124 -0.035086 0.329139 5.075114 0.371242 6 C 0.567580 -0.040447 -0.023078 -0.035096 0.371242 4.996739 7 H 0.366952 -0.050067 0.005863 -0.000116 0.005622 -0.049075 8 H -0.050068 0.366955 -0.049078 0.005622 -0.000116 0.005862 9 H 0.007059 -0.038390 0.361730 -0.053191 0.005215 0.000197 10 H 0.001830 -0.005812 -0.034297 0.368651 -0.035158 0.002202 11 H 0.003488 0.000900 0.001626 -0.028742 0.356898 -0.037719 12 H -0.038389 0.007059 0.000197 0.005215 -0.053194 0.361727 13 H -0.005802 0.001825 0.002208 -0.035151 0.368643 -0.034282 14 H 0.000899 0.003491 -0.037696 0.356917 -0.028744 0.001632 15 C 0.002092 0.002093 0.001061 0.000003 0.000003 0.001062 16 C -0.014280 -0.027131 -0.005088 -0.008675 -0.016332 0.108666 17 C -0.027131 -0.014265 0.108643 -0.016326 -0.008678 -0.005095 18 H -0.000027 -0.000026 0.000222 -0.000003 -0.000003 0.000222 19 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 20 H -0.000241 0.001156 0.001566 0.000178 -0.002072 -0.025396 21 H 0.001155 -0.000242 -0.025384 -0.002061 0.000177 0.001567 22 O 0.002491 0.001625 -0.020429 0.000367 0.000171 -0.000062 23 O 0.001628 0.002494 -0.000063 0.000172 0.000366 -0.020431 7 8 9 10 11 12 1 C 0.366952 -0.050068 0.007059 0.001830 0.003488 -0.038389 2 C -0.050067 0.366955 -0.038390 -0.005812 0.000900 0.007059 3 C 0.005863 -0.049078 0.361730 -0.034297 0.001626 0.000197 4 C -0.000116 0.005622 -0.053191 0.368651 -0.028742 0.005215 5 C 0.005622 -0.000116 0.005215 -0.035158 0.356898 -0.053194 6 C -0.049075 0.005862 0.000197 0.002202 -0.037719 0.361727 7 H 0.612029 -0.007056 -0.000146 -0.000002 -0.000185 -0.007911 8 H -0.007056 0.612029 -0.007910 -0.000064 0.000016 -0.000146 9 H -0.000146 -0.007910 0.610147 -0.000539 -0.000165 -0.000003 10 H -0.000002 -0.000064 -0.000539 0.601464 0.004713 -0.000109 11 H -0.000185 0.000016 -0.000165 0.004713 0.625267 -0.001208 12 H -0.007911 -0.000146 -0.000003 -0.000109 -0.001208 0.610157 13 H -0.000064 -0.000002 -0.000109 -0.010680 -0.043452 -0.000544 14 H 0.000016 -0.000185 -0.001215 -0.043445 -0.011486 -0.000165 15 C 0.000109 0.000109 -0.000074 0.000000 -0.000011 -0.000074 16 C 0.000046 0.000247 0.000944 0.000388 -0.005293 -0.008926 17 C 0.000247 0.000047 -0.008925 0.002106 0.000464 0.000944 18 H 0.000087 0.000087 0.000003 0.000000 -0.000001 0.000003 19 H 0.000002 0.000002 0.000000 0.000000 0.000001 0.000000 20 H -0.000105 0.000012 -0.000045 0.000014 0.007922 0.000007 21 H 0.000012 -0.000105 0.000007 -0.000275 -0.000512 -0.000045 22 O -0.000013 0.000454 0.000694 -0.000024 -0.000004 -0.000014 23 O 0.000455 -0.000013 -0.000014 -0.000001 0.000142 0.000693 13 14 15 16 17 18 1 C -0.005802 0.000899 0.002092 -0.014280 -0.027131 -0.000027 2 C 0.001825 0.003491 0.002093 -0.027131 -0.014265 -0.000026 3 C 0.002208 -0.037696 0.001061 -0.005088 0.108643 0.000222 4 C -0.035151 0.356917 0.000003 -0.008675 -0.016326 -0.000003 5 C 0.368643 -0.028744 0.000003 -0.016332 -0.008678 -0.000003 6 C -0.034282 0.001632 0.001062 0.108666 -0.005095 0.000222 7 H -0.000064 0.000016 0.000109 0.000046 0.000247 0.000087 8 H -0.000002 -0.000185 0.000109 0.000247 0.000047 0.000087 9 H -0.000109 -0.001215 -0.000074 0.000944 -0.008925 0.000003 10 H -0.010680 -0.043445 0.000000 0.000388 0.002106 0.000000 11 H -0.043452 -0.011486 -0.000011 -0.005293 0.000464 -0.000001 12 H -0.000544 -0.000165 -0.000074 -0.008926 0.000944 0.000003 13 H 0.601467 0.004709 0.000000 0.002107 0.000388 0.000000 14 H 0.004709 0.625217 -0.000011 0.000463 -0.005283 -0.000001 15 C 0.000000 -0.000011 4.653420 -0.062522 -0.062521 0.370052 16 C 0.002107 0.000463 -0.062522 4.925844 0.511396 0.005088 17 C 0.000388 -0.005283 -0.062521 0.511396 4.925824 0.005087 18 H 0.000000 -0.000001 0.370052 0.005088 0.005087 0.603020 19 H 0.000000 0.000001 0.344915 0.005053 0.005055 -0.067632 20 H -0.000275 -0.000510 0.005511 0.363404 -0.045555 -0.000316 21 H 0.000014 0.007908 0.005512 -0.045550 0.363411 -0.000316 22 O -0.000001 0.000142 0.265683 -0.040903 0.232658 -0.034070 23 O -0.000024 -0.000004 0.265674 0.232646 -0.040900 -0.034070 19 20 21 22 23 1 C 0.000173 -0.000241 0.001155 0.002491 0.001628 2 C 0.000173 0.001156 -0.000242 0.001625 0.002494 3 C -0.000104 0.001566 -0.025384 -0.020429 -0.000063 4 C 0.000003 0.000178 -0.002061 0.000367 0.000172 5 C 0.000003 -0.002072 0.000177 0.000171 0.000366 6 C -0.000104 -0.025396 0.001567 -0.000062 -0.020431 7 H 0.000002 -0.000105 0.000012 -0.000013 0.000455 8 H 0.000002 0.000012 -0.000105 0.000454 -0.000013 9 H 0.000000 -0.000045 0.000007 0.000694 -0.000014 10 H 0.000000 0.000014 -0.000275 -0.000024 -0.000001 11 H 0.000001 0.007922 -0.000512 -0.000004 0.000142 12 H 0.000000 0.000007 -0.000045 -0.000014 0.000693 13 H 0.000000 -0.000275 0.000014 -0.000001 -0.000024 14 H 0.000001 -0.000510 0.007908 0.000142 -0.000004 15 C 0.344915 0.005511 0.005512 0.265683 0.265674 16 C 0.005053 0.363404 -0.045550 -0.040903 0.232646 17 C 0.005055 -0.045555 0.363411 0.232658 -0.040900 18 H -0.067632 -0.000316 -0.000316 -0.034070 -0.034070 19 H 0.685986 0.000723 0.000722 -0.050489 -0.050480 20 H 0.000723 0.566970 -0.000241 0.002094 -0.034868 21 H 0.000722 -0.000241 0.566953 -0.034870 0.002095 22 O -0.050489 0.002094 -0.034870 8.198850 -0.046027 23 O -0.050480 -0.034868 0.002095 -0.046027 8.198872 Mulliken charges: 1 1 C -0.101577 2 C -0.101600 3 C -0.147915 4 C -0.278307 5 C -0.278293 6 C -0.147911 7 H 0.123302 8 H 0.123303 9 H 0.124731 10 H 0.149038 11 H 0.127340 12 H 0.124726 13 H 0.149025 14 H 0.127353 15 C 0.207912 16 C 0.078405 17 C 0.078409 18 H 0.152590 19 H 0.126001 20 H 0.160067 21 H 0.160068 22 O -0.478324 23 O -0.478343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021726 2 C 0.021703 3 C -0.023184 4 C -0.001916 5 C -0.001928 6 C -0.023186 15 C 0.486503 16 C 0.238473 17 C 0.238477 22 O -0.478324 23 O -0.478343 Electronic spatial extent (au): = 1485.2480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1276 Y= -0.0001 Z= -1.0844 Tot= 1.0919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5563 YY= -66.3027 ZZ= -62.1439 XY= 0.0002 XZ= -2.8228 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4446 YY= -2.3018 ZZ= 1.8571 XY= 0.0002 XZ= -2.8228 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7789 YYY= 0.0013 ZZZ= -0.8961 XYY= 4.0792 XXY= -0.0007 XXZ= 0.4474 XZZ= -11.0189 YZZ= -0.0008 YYZ= -2.8066 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9845 YYYY= -453.5164 ZZZZ= -374.8184 XXXY= 0.0053 XXXZ= -18.8737 YYYX= 0.0017 YYYZ= 0.0012 ZZZX= -10.3921 ZZZY= 0.0065 XXYY= -281.2423 XXZZ= -255.2433 YYZZ= -134.5013 XXYZ= -0.0053 YYXZ= -1.1845 ZZXY= -0.0006 N-N= 6.491364133793D+02 E-N=-2.463380553821D+03 KE= 4.958692865465D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026207 2 O -19.168144 29.026412 3 O -10.286019 15.888299 4 O -10.237375 15.880865 5 O -10.236767 15.892189 6 O -10.185787 15.881677 7 O -10.185617 15.887771 8 O -10.185001 15.891181 9 O -10.184985 15.885234 10 O -10.169180 15.876564 11 O -10.168691 15.886139 12 O -1.102116 2.290455 13 O -1.006405 2.783782 14 O -0.830585 1.393769 15 O -0.761094 1.732932 16 O -0.735993 1.473517 17 O -0.729962 1.511907 18 O -0.641462 1.871430 19 O -0.607846 1.695439 20 O -0.606733 1.506440 21 O -0.585297 1.405901 22 O -0.528810 1.344210 23 O -0.500674 1.235761 24 O -0.494696 0.988461 25 O -0.470847 1.372466 26 O -0.453093 1.129654 27 O -0.451445 1.558078 28 O -0.439884 1.455818 29 O -0.408474 1.373771 30 O -0.397523 1.222885 31 O -0.388482 1.335047 32 O -0.379524 1.738342 33 O -0.362688 1.578294 34 O -0.351216 2.029025 35 O -0.345822 1.372065 36 O -0.328481 2.079991 37 O -0.322522 1.475219 38 O -0.317251 1.376151 39 O -0.274653 1.485711 40 O -0.196485 1.364364 41 O -0.190524 1.731220 42 V -0.004624 1.485907 43 V 0.015428 1.609531 44 V 0.081001 0.915254 45 V 0.109303 1.687650 46 V 0.112671 1.183807 47 V 0.119668 0.934132 48 V 0.130570 1.027725 49 V 0.133827 1.168350 50 V 0.145678 1.769781 51 V 0.154506 1.476431 52 V 0.169648 1.340617 53 V 0.171641 1.166477 54 V 0.175197 1.480271 55 V 0.180020 1.673731 56 V 0.197237 1.280030 57 V 0.202998 1.210248 58 V 0.212523 2.247363 59 V 0.242894 1.377437 60 V 0.243182 1.426348 61 V 0.247892 1.298412 62 V 0.305771 1.659881 63 V 0.317431 1.461572 64 V 0.328664 1.784653 65 V 0.375849 2.420333 66 V 0.435523 1.974812 67 V 0.470784 1.836082 68 V 0.482677 1.849501 69 V 0.487333 1.723654 70 V 0.505736 1.943819 71 V 0.530417 2.087781 72 V 0.534115 2.110047 73 V 0.546828 2.682840 74 V 0.570175 2.010487 75 V 0.573646 2.105393 76 V 0.582479 1.893080 77 V 0.582912 2.332823 78 V 0.605972 2.037477 79 V 0.626457 1.941506 80 V 0.646688 2.544722 81 V 0.651719 2.585662 82 V 0.680271 2.396364 83 V 0.691777 2.207345 84 V 0.725483 2.419990 85 V 0.738156 2.502923 86 V 0.747036 2.102239 87 V 0.763047 2.595470 88 V 0.804862 2.690002 89 V 0.812979 2.492935 90 V 0.824749 2.636511 91 V 0.835672 2.550272 92 V 0.847827 2.544083 93 V 0.849115 2.717485 94 V 0.859143 2.467539 95 V 0.866604 2.758904 96 V 0.882325 2.477292 97 V 0.888049 2.763374 98 V 0.891084 2.716596 99 V 0.897253 2.420919 100 V 0.904030 2.640190 101 V 0.919484 2.645954 102 V 0.950570 2.581762 103 V 0.962268 2.723108 104 V 0.973374 2.502290 105 V 0.985606 2.702937 106 V 1.011317 2.626201 107 V 1.053395 2.444135 108 V 1.076146 2.863334 109 V 1.120369 2.670276 110 V 1.129683 2.448569 111 V 1.140310 2.491394 112 V 1.148117 2.912606 113 V 1.199586 2.731226 114 V 1.202997 2.410213 115 V 1.251530 2.443036 116 V 1.289890 2.614636 117 V 1.314283 3.088056 118 V 1.329311 2.513628 119 V 1.399913 2.550988 120 V 1.415053 2.593764 121 V 1.441379 2.613884 122 V 1.462942 2.614679 123 V 1.486711 2.665786 124 V 1.533120 2.751197 125 V 1.563918 2.815314 126 V 1.584185 2.784773 127 V 1.628962 2.826453 128 V 1.644050 2.794702 129 V 1.679791 2.874952 130 V 1.732468 2.883992 131 V 1.746872 2.873399 132 V 1.759789 3.108716 133 V 1.792179 3.008141 134 V 1.857984 3.081144 135 V 1.870867 3.167654 136 V 1.893847 3.375163 137 V 1.898621 3.265926 138 V 1.944144 3.272820 139 V 1.961299 3.454106 140 V 1.963145 3.440164 141 V 1.988877 3.731171 142 V 2.013221 3.677396 143 V 2.015468 3.676473 144 V 2.023214 3.500456 145 V 2.059298 3.569052 146 V 2.077812 3.498518 147 V 2.098735 3.469492 148 V 2.113537 3.535462 149 V 2.181171 3.674603 150 V 2.183643 3.631393 151 V 2.237858 3.551314 152 V 2.261892 3.625785 153 V 2.278299 3.581163 154 V 2.279623 3.533980 155 V 2.316269 3.724461 156 V 2.318615 3.591513 157 V 2.372388 3.754091 158 V 2.414585 3.847198 159 V 2.448620 3.809476 160 V 2.459887 3.794889 161 V 2.464056 3.874308 162 V 2.482316 3.840147 163 V 2.510876 4.035188 164 V 2.550376 3.953546 165 V 2.590747 4.382794 166 V 2.633645 4.414803 167 V 2.648733 4.252929 168 V 2.674131 4.230510 169 V 2.691909 4.389552 170 V 2.701535 4.314758 171 V 2.754790 4.306970 172 V 2.767533 4.287464 173 V 2.803425 4.638585 174 V 2.888709 4.501898 175 V 2.896796 4.660152 176 V 2.943390 4.756898 177 V 3.132738 4.935455 178 V 3.137580 4.878402 179 V 4.011817 10.923669 180 V 4.124337 10.774293 181 V 4.127715 10.127398 182 V 4.223095 10.317885 183 V 4.288383 10.231857 184 V 4.360749 10.435576 185 V 4.379869 10.329416 186 V 4.448616 10.394627 187 V 4.509004 10.502767 188 V 4.603230 10.567405 189 V 4.870933 11.529570 Total kinetic energy from orbitals= 4.958692865465D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RB3LYP|6-31G(d)|C9H12O2|SW4913|07-F eb-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,-0.7855935701,-0.705926017,1.5291690779|C,-0.7853185347,0.70551643 23,1.5293857102|C,-1.1077548569,1.3664236135,0.358371852|C,-2.11563450 66,0.779132572,-0.6077363584|C,-2.1154922078,-0.7785314785,-0.60834356 39|C,-1.108044881,-1.366367036,0.3578882236|H,-0.3190627456,-1.2457584 648,2.3493323562|H,-0.318515901,1.2449223046,2.3496755438|H,-0.9701040 571,2.4453403812,0.3059469732|H,-3.1129017234,1.13994926,-0.3205671668 |H,-1.9438099617,-1.1710727069,-1.6196557986|H,-0.9707695084,-2.445322 0867,0.3052171337|H,-3.1128746837,-1.1397685644,-0.3221135204|H,-1.944 6704022,1.1724874191,-1.6188477586|C,2.579022866,-0.0000750641,0.17336 53426|C,0.7166308428,-0.6917614379,-0.8710016543|C,0.7166813563,0.6916 361046,-0.871051144|H,2.8779225947,-0.0000460197,1.225283552|H,3.46751 5998,-0.0001623916,-0.482817549|H,0.388649672,-1.3463109893,-1.6668835 091|H,0.3885697448,1.3462128111,-1.6668508112|O,1.7806847156,1.1439638 504,-0.0942758669|O,1.7805297501,-1.1440984918,-0.094106064||Version=E M64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=5.566e-009|RMSF=3.997e- 006|Dipole=-0.0623639,0.0000554,-0.4250236|Quadrupole=0.4510625,-1.711 2951,1.2602325,-0.0000986,2.1251662,0.0000483|PG=C01 [X(C9H12O2)]||@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 30 minutes 34.0 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 18:10:39 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=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 2 TS opt_freq TS B3 endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7855935701,-0.705926017,1.5291690779 C,0,-0.7853185347,0.7055164323,1.5293857102 C,0,-1.1077548569,1.3664236135,0.358371852 C,0,-2.1156345066,0.779132572,-0.6077363584 C,0,-2.1154922078,-0.7785314785,-0.6083435639 C,0,-1.108044881,-1.366367036,0.3578882236 H,0,-0.3190627456,-1.2457584648,2.3493323562 H,0,-0.318515901,1.2449223046,2.3496755438 H,0,-0.9701040571,2.4453403812,0.3059469732 H,0,-3.1129017234,1.13994926,-0.3205671668 H,0,-1.9438099617,-1.1710727069,-1.6196557986 H,0,-0.9707695084,-2.4453220867,0.3052171337 H,0,-3.1128746837,-1.1397685644,-0.3221135204 H,0,-1.9446704022,1.1724874191,-1.6188477586 C,0,2.579022866,-0.0000750641,0.1733653426 C,0,0.7166308428,-0.6917614379,-0.8710016543 C,0,0.7166813563,0.6916361046,-0.871051144 H,0,2.8779225947,-0.0000460197,1.225283552 H,0,3.467515998,-0.0001623916,-0.482817549 H,0,0.388649672,-1.3463109893,-1.6668835091 H,0,0.3885697448,1.3462128111,-1.6668508112 O,0,1.7806847156,1.1439638504,-0.0942758669 O,0,1.7805297501,-1.1440984918,-0.094106064 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.3012 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0987 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.301 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5416 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7615 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1303 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5409 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7619 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1322 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6647 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0035 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.3203 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9503 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 94.1917 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 99.4739 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.826 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.0554 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 110.167 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.1826 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.9633 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3246 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.825 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9635 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.1835 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.1644 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 108.0595 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3232 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6706 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.0008 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.3214 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9474 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 94.1846 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.4793 calculate D2E/DX2 analytically ! ! A31 A(18,15,19) 110.5848 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5623 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5592 calculate D2E/DX2 analytically ! ! A34 A(19,15,22) 109.8902 calculate D2E/DX2 analytically ! ! A35 A(19,15,23) 109.8914 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2908 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 107.0511 calculate D2E/DX2 analytically ! ! A38 A(6,16,20) 88.5729 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 102.2751 calculate D2E/DX2 analytically ! ! A40 A(17,16,20) 127.2477 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.9502 calculate D2E/DX2 analytically ! ! A42 A(20,16,23) 116.4616 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.0489 calculate D2E/DX2 analytically ! ! A44 A(3,17,21) 88.5736 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 102.2668 calculate D2E/DX2 analytically ! ! A46 A(16,17,21) 127.2519 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.9506 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 116.4618 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.834 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8329 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0118 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -165.7477 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 165.7639 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0044 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -33.289 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.1521 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 66.0184 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 161.0129 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.454 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -99.6796 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 33.2883 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.1529 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -66.0255 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -161.0064 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.4477 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 99.6797 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -31.5654 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 89.2431 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -156.1836 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.1659 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -67.0256 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 47.5477 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 69.503 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -169.6884 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -55.1151 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 57.0807 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,21) -174.1854 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) -57.3942 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -64.5874 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,21) 64.1465 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) -179.0623 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 178.2149 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,21) -53.0512 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) 63.74 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0326 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -124.1452 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 120.2011 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.1309 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 115.6914 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 0.0377 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 124.2143 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 0.0366 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -115.6171 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 31.5184 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -172.2127 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) -69.548 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 156.1341 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) -47.5971 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) 55.0677 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) -89.2933 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) 66.9755 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) 169.6402 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) -57.1071 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,20) 174.1633 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) 57.3718 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) 64.5659 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,20) -64.1637 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) 179.0448 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) -178.2401 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,20) 53.0303 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) -63.7612 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) -136.1629 calculate D2E/DX2 analytically ! ! D63 D(19,15,22,17) 102.1443 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -17.2998 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) 136.1679 calculate D2E/DX2 analytically ! ! D66 D(19,15,23,16) -102.1405 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 17.3027 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) 0.0153 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,21) -101.5508 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) 109.9082 calculate D2E/DX2 analytically ! ! D71 D(20,16,17,3) 101.5804 calculate D2E/DX2 analytically ! ! D72 D(20,16,17,21) 0.0142 calculate D2E/DX2 analytically ! ! D73 D(20,16,17,22) -148.5267 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) -109.888 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,21) 148.5458 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0049 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) -123.8243 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -10.746 calculate D2E/DX2 analytically ! ! D79 D(20,16,23,15) 141.5969 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) 123.8108 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 10.7386 calculate D2E/DX2 analytically ! ! D82 D(21,17,22,15) -141.6139 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 -0.785594 -0.705926 1.529169 2 6 0 -0.785319 0.705516 1.529386 3 6 0 -1.107755 1.366424 0.358372 4 6 0 -2.115635 0.779133 -0.607736 5 6 0 -2.115492 -0.778531 -0.608344 6 6 0 -1.108045 -1.366367 0.357888 7 1 0 -0.319063 -1.245758 2.349332 8 1 0 -0.318516 1.244922 2.349676 9 1 0 -0.970104 2.445340 0.305947 10 1 0 -3.112902 1.139949 -0.320567 11 1 0 -1.943810 -1.171073 -1.619656 12 1 0 -0.970770 -2.445322 0.305217 13 1 0 -3.112875 -1.139769 -0.322114 14 1 0 -1.944670 1.172487 -1.618848 15 6 0 2.579023 -0.000075 0.173365 16 6 0 0.716631 -0.691761 -0.871002 17 6 0 0.716681 0.691636 -0.871051 18 1 0 2.877923 -0.000046 1.225284 19 1 0 3.467516 -0.000162 -0.482818 20 1 0 0.388650 -1.346311 -1.666884 21 1 0 0.388570 1.346213 -1.666851 22 8 0 1.780685 1.143964 -0.094276 23 8 0 1.780530 -1.144098 -0.094106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411442 0.000000 3 C 2.401913 1.382764 0.000000 4 C 2.922460 2.518422 1.514628 0.000000 5 C 2.518504 2.922610 2.559474 1.557664 0.000000 6 C 1.382771 2.401928 2.732791 2.559460 1.514630 7 H 1.087078 2.167298 3.377788 4.009004 3.491892 8 H 2.167303 1.087078 2.145449 3.491831 4.009160 9 H 3.385380 2.134932 1.088925 2.218852 3.541354 10 H 3.499306 3.004780 2.129052 1.098725 2.181332 11 H 3.387171 3.844496 3.324225 2.203816 1.098324 12 H 2.134912 3.385375 3.814577 3.541371 2.218823 13 H 3.005279 3.500092 3.280940 2.181341 1.098723 14 H 3.844724 3.387260 2.155791 1.098318 2.203809 15 C 3.695548 3.695327 3.936226 4.822561 4.822399 16 C 2.831554 3.157546 3.012618 3.202275 2.845600 17 C 3.157700 2.831659 2.301171 2.845875 3.201814 18 H 3.743256 3.742944 4.301674 5.376123 5.376097 19 H 4.757639 4.757473 4.848532 5.638659 5.638404 20 H 3.464635 3.975467 3.701326 3.451194 2.777338 21 H 3.975484 3.464741 2.518119 2.777470 3.450406 22 O 3.555763 3.068043 2.932143 3.946903 4.374980 23 O 3.067899 3.555331 3.853524 4.375241 3.946779 6 7 8 9 10 6 C 0.000000 7 H 2.145434 0.000000 8 H 3.377781 2.490681 0.000000 9 H 3.814556 4.268898 2.458129 0.000000 10 H 3.280453 4.541531 3.866498 2.586145 0.000000 11 H 2.155765 4.289318 4.922825 4.211234 2.897452 12 H 1.088927 2.458065 4.268858 4.890663 4.223092 13 H 2.129106 3.866942 4.542428 4.223616 2.279718 14 H 3.324637 4.923105 4.289383 2.504949 1.746813 15 C 3.936403 3.832161 3.831720 4.312069 5.825945 16 C 2.301022 3.427846 3.898081 3.751225 4.280591 17 C 3.012523 3.898350 3.427950 2.702970 3.894833 18 H 4.301993 3.610540 3.609906 4.651065 6.291202 19 H 4.848614 4.889863 4.889508 5.127875 6.680425 20 H 2.517975 4.079333 4.831906 4.484963 4.500547 21 H 3.701015 4.832058 4.079548 2.635528 3.757037 22 O 3.853696 4.011351 3.223311 3.069299 4.898817 23 O 2.932161 3.223199 4.010671 4.539835 5.404982 11 12 13 14 15 11 H 0.000000 12 H 2.505126 0.000000 13 H 1.746799 2.585852 0.000000 14 H 2.343560 4.211776 2.897024 0.000000 15 C 5.004216 4.312499 5.825985 5.005071 0.000000 16 C 2.805025 2.702922 3.894496 3.334250 2.244468 17 C 3.332913 3.751214 4.280289 2.805924 2.244457 18 H 5.719623 4.651702 6.291507 5.720255 1.093560 19 H 5.652069 5.128175 6.680275 5.653091 1.104534 20 H 2.339510 2.635342 3.756559 3.433808 3.161740 21 H 3.432047 4.484706 4.499837 2.340191 3.161799 22 O 4.643064 4.540162 5.405022 4.025345 1.420493 23 O 4.024765 3.069575 4.898715 4.644192 1.420536 16 17 18 19 20 16 C 0.000000 17 C 1.383398 0.000000 18 H 3.089347 3.089338 0.000000 19 H 2.862929 2.862936 1.806995 0.000000 20 H 1.081404 2.212280 4.046423 3.562800 0.000000 21 H 2.212315 1.081400 4.046447 3.562944 2.692524 22 O 2.259513 1.392869 2.062505 2.074943 3.257656 23 O 1.392859 2.259500 2.062502 2.074996 2.109941 21 22 23 21 H 0.000000 22 O 2.109948 0.000000 23 O 3.257718 2.288062 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 0.814127 0.705859 1.466713 2 6 0 0.813940 -0.705583 1.466832 3 6 0 1.102893 -1.366385 0.287050 4 6 0 2.082781 -0.778963 -0.707360 5 6 0 2.082531 0.778701 -0.707846 6 6 0 1.103011 1.366405 0.286764 7 1 0 0.371141 1.245603 2.299886 8 1 0 0.370749 -1.245077 2.300058 9 1 0 0.963866 -2.445306 0.238491 10 1 0 3.087852 -1.139741 -0.448771 11 1 0 1.882059 1.171306 -1.713822 12 1 0 0.964227 2.445356 0.238109 13 1 0 3.087649 1.139977 -0.450145 14 1 0 1.883078 -1.172254 -1.713215 15 6 0 -2.587740 -0.000094 0.207348 16 6 0 -0.755925 0.691781 -0.889647 17 6 0 -0.755897 -0.691617 -0.889799 18 1 0 -2.856524 -0.000218 1.267361 19 1 0 -3.494583 -0.000012 -0.423233 20 1 0 -0.450809 1.346408 -1.694509 21 1 0 -0.450573 -1.346116 -1.694681 22 8 0 -1.797292 -1.144066 -0.083035 23 8 0 -1.797265 1.143997 -0.082697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534310 0.9989688 0.9273579 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.538477452413 1.333880402283 2.771686474207 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.538477452413 1.333880402283 2.771686474207 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.538477452413 1.333880402283 2.771686474207 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.538477452413 1.333880402283 2.771686474207 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.538124001998 -1.333359328532 2.771910213710 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.538124001998 -1.333359328532 2.771910213710 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.538124001998 -1.333359328532 2.771910213710 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.538124001998 -1.333359328532 2.771910213710 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.084165467928 -2.582093879242 0.542446452575 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.084165467928 -2.582093879242 0.542446452575 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.084165467928 -2.582093879242 0.542446452575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.084165467928 -2.582093879242 0.542446452575 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.935885083401 -1.472026338026 -1.336716796379 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.935885083401 -1.472026338026 -1.336716796379 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.935885083401 -1.472026338026 -1.336716796379 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.935885083401 -1.472026338026 -1.336716796379 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.935413165207 1.471532179344 -1.337635074796 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.935413165207 1.471532179344 -1.337635074796 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.935413165207 1.471532179344 -1.337635074796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.935413165207 1.471532179344 -1.337635074796 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.084388293350 2.582132103621 0.541905066097 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.084388293350 2.582132103621 0.541905066097 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.084388293350 2.582132103621 0.541905066097 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.084388293350 2.582132103621 0.541905066097 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.701355422415 2.353849198844 4.346155588734 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.701355422415 2.353849198844 4.346155588734 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.700613420364 -2.352855428254 4.346479883581 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.700613420364 -2.352855428254 4.346479883581 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.821442070251 -4.620959417846 0.450682203882 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.821442070251 -4.620959417846 0.450682203882 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.835194125004 -2.153797809295 -0.848054704814 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.835194125004 -2.153797809295 -0.848054704814 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.556575728918 2.213448421514 -3.238654435564 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.556575728918 2.213448421514 -3.238654435564 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.822124731223 4.621053390051 0.449961716829 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.822124731223 4.621053390051 0.449961716829 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.834810330536 2.154244731274 -0.850650742373 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.834810330536 2.154244731274 -0.850650742373 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.558500982776 -2.215238387187 -3.237507007974 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.558500982776 -2.215238387187 -3.237507007974 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.890120278988 -0.000178038343 0.391830788983 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.890120278988 -0.000178038343 0.391830788983 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.890120278988 -0.000178038343 0.391830788983 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.890120278988 -0.000178038343 0.391830788983 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428491259332 1.307275846495 -1.681190094006 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.428491259332 1.307275846495 -1.681190094006 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.428491259332 1.307275846495 -1.681190094006 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428491259332 1.307275846495 -1.681190094006 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.428438005050 -1.306966628914 -1.681477166292 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.428438005050 -1.306966628914 -1.681477166292 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.428438005050 -1.306966628914 -1.681477166292 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.428438005050 -1.306966628914 -1.681477166292 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -5.398047212078 -0.000412748722 2.394965858054 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -5.398047212078 -0.000412748722 2.394965858054 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -6.603804303629 -0.000022736494 -0.799795001867 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -6.603804303629 -0.000022736494 -0.799795001867 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.851905939458 2.544342836479 -3.202157469489 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.851905939458 2.544342836479 -3.202157469489 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -0.851458645778 -2.543789725050 -3.202482092151 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -0.851458645778 -2.543789725050 -3.202482092151 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396389798320 -2.161970602934 -0.156912479529 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.396389798320 -2.161970602934 -0.156912479529 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.396389798320 -2.161970602934 -0.156912479529 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396389798320 -2.161970602934 -0.156912479529 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396338231193 2.161840573255 -0.156275393151 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.396338231193 2.161840573255 -0.156275393151 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.396338231193 2.161840573255 -0.156275393151 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396338231193 2.161840573255 -0.156275393151 0.8000000000D+00 0.1000000000D+01 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 649.1364133793 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\sw4913\Desktop\Computational\exercise 2 TS opt_freq TS B3 endo.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) = -500.490586532 A.U. after 1 cycles NFock= 1 Conv=0.37D-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 6.58D+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= 1.79D-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 2.84D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.76D-13 9.58D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.44D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 404 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 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35122 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19649 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11967 0.13057 0.13383 0.14568 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24289 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48733 0.50574 0.53042 Alpha virt. eigenvalues -- 0.53412 0.54683 0.57017 0.57365 0.58248 Alpha virt. eigenvalues -- 0.58291 0.60597 0.62646 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68027 0.69178 0.72548 0.73816 0.74704 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81298 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85914 0.86660 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90403 0.91948 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97337 0.98561 1.01132 Alpha virt. eigenvalues -- 1.05339 1.07615 1.12037 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19959 1.20300 1.25153 1.28989 Alpha virt. eigenvalues -- 1.31428 1.32931 1.39991 1.41505 1.44138 Alpha virt. eigenvalues -- 1.46294 1.48671 1.53312 1.56392 1.58419 Alpha virt. eigenvalues -- 1.62896 1.64405 1.67979 1.73247 1.74687 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85798 1.87087 1.89385 Alpha virt. eigenvalues -- 1.89862 1.94414 1.96130 1.96315 1.98888 Alpha virt. eigenvalues -- 2.01322 2.01547 2.02321 2.05930 2.07781 Alpha virt. eigenvalues -- 2.09873 2.11354 2.18117 2.18364 2.23786 Alpha virt. eigenvalues -- 2.26189 2.27830 2.27962 2.31627 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41458 2.44862 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55038 2.59075 2.63364 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70153 2.75479 Alpha virt. eigenvalues -- 2.76753 2.80343 2.88871 2.89680 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01182 4.12434 4.12771 Alpha virt. eigenvalues -- 4.22309 4.28838 4.36075 4.37987 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60323 4.87093 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23737 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00008 0.00003 -0.00003 -0.00021 -0.00032 3 2PX 0.00004 -0.00005 0.00004 0.00009 0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 6 3S 0.00093 -0.00028 0.00056 0.00021 0.00042 7 3PX -0.00009 0.00004 -0.00004 -0.00015 -0.00041 8 3PY -0.00028 0.00008 0.00012 -0.00018 -0.00110 9 3PZ -0.00030 0.00015 -0.00013 -0.00010 0.00054 10 4XX -0.00007 0.00006 -0.00003 -0.00015 -0.00015 11 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00003 0.00003 0.00000 -0.00014 -0.00013 13 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 14 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00000 16 2 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 17 2S 0.00008 0.00000 -0.00003 -0.00021 0.00032 18 2PX -0.00006 -0.00003 0.00004 0.00009 -0.00005 19 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 20 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 21 3S -0.00096 0.00010 0.00056 0.00021 -0.00042 22 3PX 0.00010 0.00001 -0.00004 -0.00015 0.00041 23 3PY -0.00029 0.00003 -0.00012 0.00018 -0.00110 24 3PZ 0.00033 0.00003 -0.00013 -0.00010 -0.00054 25 4XX 0.00008 0.00003 -0.00003 -0.00015 0.00015 26 4YY 0.00005 0.00003 -0.00001 -0.00013 0.00013 27 4ZZ 0.00003 0.00001 0.00000 -0.00014 0.00013 28 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 29 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 30 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 31 3 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00012 -0.00007 0.00008 -0.00040 0.00093 33 2PX -0.00003 -0.00004 -0.00004 0.00006 -0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 36 3S 0.00097 0.00038 -0.00054 0.00144 -0.00417 37 3PX 0.00007 0.00013 0.00018 -0.00078 0.00116 38 3PY 0.00040 0.00013 -0.00038 0.00028 -0.00133 39 3PZ -0.00020 -0.00025 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 44 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 45 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 47 2S 0.00012 0.00005 -0.00005 -0.00009 0.00007 48 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 49 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 50 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 51 3S -0.00091 -0.00031 0.00003 0.00020 0.00052 52 3PX 0.00046 0.00011 -0.00022 -0.00031 0.00031 53 3PY -0.00014 0.00010 0.00017 -0.00004 0.00019 54 3PZ -0.00015 -0.00009 0.00006 -0.00029 0.00052 55 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 56 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 57 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 58 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 59 4XZ 0.00002 0.00002 -0.00002 0.00002 -0.00001 60 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 61 5 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 62 2S -0.00009 0.00009 -0.00005 -0.00009 -0.00007 63 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 64 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 65 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 66 3S 0.00072 -0.00064 0.00003 0.00021 -0.00052 67 3PX -0.00038 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0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23553 182 3PY 0.00000 0.27451 183 3PZ 0.00000 0.00000 0.33564 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60692 4 2PY 0.74878 5 2PZ 0.72133 6 3S 0.49774 7 3PX 0.40286 8 3PY 0.20002 9 3PZ 0.21528 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60694 19 2PY 0.74878 20 2PZ 0.72131 21 3S 0.49775 22 3PX 0.40284 23 3PY 0.20002 24 3PZ 0.21530 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00313 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72574 35 2PZ 0.69719 36 3S 0.58678 37 3PX 0.33972 38 3PY 0.24543 39 3PZ 0.24617 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70886 49 2PY 0.68425 50 2PZ 0.71025 51 3S 0.58577 52 3PX 0.31163 53 3PY 0.27242 54 3PZ 0.30474 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00536 60 4YZ 0.00752 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70887 64 2PY 0.68424 65 2PZ 0.71023 66 3S 0.58577 67 3PX 0.31163 68 3PY 0.27242 69 3PZ 0.30474 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00714 74 4XZ 0.00535 75 4YZ 0.00751 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60220 79 2PY 0.72573 80 2PZ 0.69723 81 3S 0.58678 82 3PX 0.33979 83 3PY 0.24542 84 3PZ 0.24610 85 4XX -0.01607 86 4YY 0.01166 87 4ZZ -0.00553 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00694 91 7 H 1S 0.53326 92 2S 0.34344 93 8 H 1S 0.53326 94 2S 0.34344 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.52925 98 2S 0.32171 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.53316 102 2S 0.34211 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.53342 106 2S 0.33923 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67628 110 2PY 0.53365 111 2PZ 0.77486 112 3S 0.44897 113 3PX 0.18875 114 3PY 0.10122 115 3PZ 0.28849 116 4XX 0.00761 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01634 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60645 125 2PY 0.75458 126 2PZ 0.64390 127 3S 0.48906 128 3PX 0.27375 129 3PY 0.17608 130 3PZ 0.24776 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60646 140 2PY 0.75456 141 2PZ 0.64391 142 3S 0.48906 143 3PX 0.27374 144 3PY 0.17606 145 3PZ 0.24781 146 4XX -0.00673 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01212 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54105 153 2S 0.30637 154 19 H 1S 0.54065 155 2S 0.33335 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.52886 159 2S 0.31107 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90457 163 2PY 0.96626 164 2PZ 1.04406 165 3S 1.01130 166 3PX 0.48628 167 3PY 0.56109 168 3PZ 0.60069 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90458 178 2PY 0.96625 179 2PZ 1.04404 180 3S 1.01132 181 3PX 0.48630 182 3PY 0.56110 183 3PZ 0.60068 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00463 189 4YZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863711 0.513824 -0.040457 -0.030112 -0.024796 0.567580 2 C 0.513824 4.863741 0.567569 -0.024799 -0.030124 -0.040447 3 C -0.040457 0.567569 4.996753 0.371235 -0.035086 -0.023078 4 C -0.030112 -0.024799 0.371235 5.075075 0.329139 -0.035096 5 C -0.024796 -0.030124 -0.035086 0.329139 5.075114 0.371242 6 C 0.567580 -0.040447 -0.023078 -0.035096 0.371242 4.996739 7 H 0.366952 -0.050068 0.005863 -0.000116 0.005622 -0.049075 8 H -0.050068 0.366955 -0.049078 0.005622 -0.000116 0.005862 9 H 0.007059 -0.038390 0.361730 -0.053191 0.005215 0.000197 10 H 0.001830 -0.005812 -0.034297 0.368651 -0.035158 0.002202 11 H 0.003488 0.000900 0.001626 -0.028742 0.356898 -0.037719 12 H -0.038389 0.007059 0.000197 0.005215 -0.053194 0.361727 13 H -0.005802 0.001825 0.002208 -0.035151 0.368643 -0.034282 14 H 0.000899 0.003491 -0.037696 0.356917 -0.028744 0.001632 15 C 0.002092 0.002093 0.001061 0.000003 0.000003 0.001062 16 C -0.014280 -0.027131 -0.005088 -0.008675 -0.016332 0.108666 17 C -0.027131 -0.014265 0.108643 -0.016325 -0.008678 -0.005095 18 H -0.000027 -0.000026 0.000222 -0.000003 -0.000003 0.000222 19 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 20 H -0.000241 0.001156 0.001566 0.000178 -0.002072 -0.025396 21 H 0.001155 -0.000242 -0.025384 -0.002061 0.000177 0.001567 22 O 0.002491 0.001625 -0.020429 0.000367 0.000171 -0.000062 23 O 0.001628 0.002494 -0.000063 0.000172 0.000366 -0.020431 7 8 9 10 11 12 1 C 0.366952 -0.050068 0.007059 0.001830 0.003488 -0.038389 2 C -0.050068 0.366955 -0.038390 -0.005812 0.000900 0.007059 3 C 0.005863 -0.049078 0.361730 -0.034297 0.001626 0.000197 4 C -0.000116 0.005622 -0.053191 0.368651 -0.028742 0.005215 5 C 0.005622 -0.000116 0.005215 -0.035158 0.356898 -0.053194 6 C -0.049075 0.005862 0.000197 0.002202 -0.037719 0.361727 7 H 0.612029 -0.007056 -0.000146 -0.000002 -0.000185 -0.007911 8 H -0.007056 0.612029 -0.007910 -0.000064 0.000016 -0.000146 9 H -0.000146 -0.007910 0.610148 -0.000539 -0.000165 -0.000003 10 H -0.000002 -0.000064 -0.000539 0.601464 0.004713 -0.000109 11 H -0.000185 0.000016 -0.000165 0.004713 0.625267 -0.001208 12 H -0.007911 -0.000146 -0.000003 -0.000109 -0.001208 0.610157 13 H -0.000064 -0.000002 -0.000109 -0.010680 -0.043452 -0.000544 14 H 0.000016 -0.000185 -0.001215 -0.043445 -0.011486 -0.000165 15 C 0.000109 0.000109 -0.000074 0.000000 -0.000011 -0.000074 16 C 0.000046 0.000247 0.000944 0.000388 -0.005293 -0.008926 17 C 0.000247 0.000047 -0.008925 0.002106 0.000464 0.000944 18 H 0.000087 0.000087 0.000003 0.000000 -0.000001 0.000003 19 H 0.000002 0.000002 0.000000 0.000000 0.000001 0.000000 20 H -0.000105 0.000012 -0.000045 0.000014 0.007922 0.000007 21 H 0.000012 -0.000105 0.000007 -0.000275 -0.000512 -0.000045 22 O -0.000013 0.000454 0.000694 -0.000024 -0.000004 -0.000014 23 O 0.000455 -0.000013 -0.000014 -0.000001 0.000142 0.000693 13 14 15 16 17 18 1 C -0.005802 0.000899 0.002092 -0.014280 -0.027131 -0.000027 2 C 0.001825 0.003491 0.002093 -0.027131 -0.014265 -0.000026 3 C 0.002208 -0.037696 0.001061 -0.005088 0.108643 0.000222 4 C -0.035151 0.356917 0.000003 -0.008675 -0.016325 -0.000003 5 C 0.368643 -0.028744 0.000003 -0.016332 -0.008678 -0.000003 6 C -0.034282 0.001632 0.001062 0.108666 -0.005095 0.000222 7 H -0.000064 0.000016 0.000109 0.000046 0.000247 0.000087 8 H -0.000002 -0.000185 0.000109 0.000247 0.000047 0.000087 9 H -0.000109 -0.001215 -0.000074 0.000944 -0.008925 0.000003 10 H -0.010680 -0.043445 0.000000 0.000388 0.002106 0.000000 11 H -0.043452 -0.011486 -0.000011 -0.005293 0.000464 -0.000001 12 H -0.000544 -0.000165 -0.000074 -0.008926 0.000944 0.000003 13 H 0.601467 0.004709 0.000000 0.002107 0.000388 0.000000 14 H 0.004709 0.625217 -0.000011 0.000463 -0.005283 -0.000001 15 C 0.000000 -0.000011 4.653420 -0.062522 -0.062521 0.370052 16 C 0.002107 0.000463 -0.062522 4.925844 0.511396 0.005088 17 C 0.000388 -0.005283 -0.062521 0.511396 4.925824 0.005087 18 H 0.000000 -0.000001 0.370052 0.005088 0.005087 0.603020 19 H 0.000000 0.000001 0.344915 0.005053 0.005055 -0.067632 20 H -0.000275 -0.000510 0.005511 0.363404 -0.045555 -0.000316 21 H 0.000014 0.007908 0.005512 -0.045550 0.363411 -0.000316 22 O -0.000001 0.000142 0.265682 -0.040903 0.232658 -0.034070 23 O -0.000024 -0.000004 0.265674 0.232646 -0.040900 -0.034070 19 20 21 22 23 1 C 0.000173 -0.000241 0.001155 0.002491 0.001628 2 C 0.000173 0.001156 -0.000242 0.001625 0.002494 3 C -0.000104 0.001566 -0.025384 -0.020429 -0.000063 4 C 0.000003 0.000178 -0.002061 0.000367 0.000172 5 C 0.000003 -0.002072 0.000177 0.000171 0.000366 6 C -0.000104 -0.025396 0.001567 -0.000062 -0.020431 7 H 0.000002 -0.000105 0.000012 -0.000013 0.000455 8 H 0.000002 0.000012 -0.000105 0.000454 -0.000013 9 H 0.000000 -0.000045 0.000007 0.000694 -0.000014 10 H 0.000000 0.000014 -0.000275 -0.000024 -0.000001 11 H 0.000001 0.007922 -0.000512 -0.000004 0.000142 12 H 0.000000 0.000007 -0.000045 -0.000014 0.000693 13 H 0.000000 -0.000275 0.000014 -0.000001 -0.000024 14 H 0.000001 -0.000510 0.007908 0.000142 -0.000004 15 C 0.344915 0.005511 0.005512 0.265682 0.265674 16 C 0.005053 0.363404 -0.045550 -0.040903 0.232646 17 C 0.005055 -0.045555 0.363411 0.232658 -0.040900 18 H -0.067632 -0.000316 -0.000316 -0.034070 -0.034070 19 H 0.685986 0.000723 0.000722 -0.050489 -0.050480 20 H 0.000723 0.566970 -0.000241 0.002094 -0.034868 21 H 0.000722 -0.000241 0.566953 -0.034870 0.002095 22 O -0.050489 0.002094 -0.034870 8.198850 -0.046027 23 O -0.050480 -0.034868 0.002095 -0.046027 8.198872 Mulliken charges: 1 1 C -0.101577 2 C -0.101600 3 C -0.147914 4 C -0.278307 5 C -0.278293 6 C -0.147912 7 H 0.123302 8 H 0.123302 9 H 0.124731 10 H 0.149038 11 H 0.127340 12 H 0.124726 13 H 0.149025 14 H 0.127353 15 C 0.207912 16 C 0.078406 17 C 0.078409 18 H 0.152590 19 H 0.126001 20 H 0.160067 21 H 0.160068 22 O -0.478324 23 O -0.478343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021726 2 C 0.021702 3 C -0.023183 4 C -0.001916 5 C -0.001928 6 C -0.023186 15 C 0.486503 16 C 0.238473 17 C 0.238477 22 O -0.478324 23 O -0.478343 APT charges: 1 1 C -0.068039 2 C -0.068071 3 C 0.096371 4 C 0.094276 5 C 0.094281 6 C 0.096366 7 H 0.007991 8 H 0.007988 9 H -0.023335 10 H -0.051913 11 H -0.045917 12 H -0.023347 13 H -0.051904 14 H -0.045902 15 C 0.812977 16 C 0.311531 17 C 0.311546 18 H -0.052719 19 H -0.128408 20 H 0.010267 21 H 0.010288 22 O -0.647178 23 O -0.647151 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060048 2 C -0.060083 3 C 0.073037 4 C -0.003539 5 C -0.003539 6 C 0.073019 15 C 0.631851 16 C 0.321798 17 C 0.321833 22 O -0.647178 23 O -0.647151 Electronic spatial extent (au): = 1485.2480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1276 Y= -0.0001 Z= -1.0844 Tot= 1.0919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5564 YY= -66.3027 ZZ= -62.1439 XY= 0.0002 XZ= -2.8228 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4446 YY= -2.3017 ZZ= 1.8571 XY= 0.0002 XZ= -2.8228 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7789 YYY= 0.0013 ZZZ= -0.8961 XYY= 4.0792 XXY= -0.0007 XXZ= 0.4474 XZZ= -11.0189 YZZ= -0.0008 YYZ= -2.8066 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9846 YYYY= -453.5164 ZZZZ= -374.8185 XXXY= 0.0053 XXXZ= -18.8737 YYYX= 0.0017 YYYZ= 0.0012 ZZZX= -10.3921 ZZZY= 0.0065 XXYY= -281.2423 XXZZ= -255.2433 YYZZ= -134.5013 XXYZ= -0.0053 YYXZ= -1.1845 ZZXY= -0.0006 N-N= 6.491364133793D+02 E-N=-2.463380550313D+03 KE= 4.958692861834D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026210 2 O -19.168144 29.026410 3 O -10.286019 15.888299 4 O -10.237375 15.880865 5 O -10.236767 15.892189 6 O -10.185787 15.881677 7 O -10.185617 15.887771 8 O -10.185001 15.891165 9 O -10.184985 15.885249 10 O -10.169180 15.876564 11 O -10.168691 15.886139 12 O -1.102116 2.290455 13 O -1.006405 2.783782 14 O -0.830585 1.393769 15 O -0.761094 1.732932 16 O -0.735993 1.473517 17 O -0.729962 1.511907 18 O -0.641462 1.871430 19 O -0.607846 1.695437 20 O -0.606733 1.506442 21 O -0.585297 1.405901 22 O -0.528810 1.344210 23 O -0.500674 1.235761 24 O -0.494696 0.988461 25 O -0.470847 1.372465 26 O -0.453093 1.129654 27 O -0.451445 1.558078 28 O -0.439884 1.455818 29 O -0.408474 1.373771 30 O -0.397523 1.222885 31 O -0.388482 1.335046 32 O -0.379524 1.738343 33 O -0.362688 1.578294 34 O -0.351216 2.029025 35 O -0.345822 1.372065 36 O -0.328481 2.079992 37 O -0.322522 1.475219 38 O -0.317251 1.376151 39 O -0.274653 1.485711 40 O -0.196485 1.364364 41 O -0.190524 1.731220 42 V -0.004624 1.485907 43 V 0.015428 1.609530 44 V 0.081001 0.915254 45 V 0.109303 1.687650 46 V 0.112671 1.183807 47 V 0.119668 0.934132 48 V 0.130570 1.027725 49 V 0.133827 1.168349 50 V 0.145678 1.769781 51 V 0.154506 1.476431 52 V 0.169648 1.340617 53 V 0.171641 1.166476 54 V 0.175197 1.480272 55 V 0.180020 1.673732 56 V 0.197237 1.280029 57 V 0.202998 1.210248 58 V 0.212523 2.247362 59 V 0.242894 1.377437 60 V 0.243182 1.426348 61 V 0.247892 1.298412 62 V 0.305771 1.659881 63 V 0.317431 1.461572 64 V 0.328665 1.784653 65 V 0.375849 2.420332 66 V 0.435523 1.974812 67 V 0.470784 1.836082 68 V 0.482677 1.849501 69 V 0.487333 1.723654 70 V 0.505736 1.943819 71 V 0.530417 2.087779 72 V 0.534115 2.110049 73 V 0.546828 2.682840 74 V 0.570175 2.010487 75 V 0.573646 2.105393 76 V 0.582479 1.893080 77 V 0.582912 2.332823 78 V 0.605972 2.037477 79 V 0.626457 1.941506 80 V 0.646688 2.544722 81 V 0.651719 2.585662 82 V 0.680271 2.396364 83 V 0.691777 2.207345 84 V 0.725483 2.419990 85 V 0.738156 2.502923 86 V 0.747036 2.102239 87 V 0.763047 2.595470 88 V 0.804862 2.690002 89 V 0.812979 2.492935 90 V 0.824749 2.636511 91 V 0.835672 2.550272 92 V 0.847827 2.544083 93 V 0.849115 2.717485 94 V 0.859143 2.467539 95 V 0.866604 2.758904 96 V 0.882325 2.477292 97 V 0.888049 2.763374 98 V 0.891084 2.716596 99 V 0.897253 2.420919 100 V 0.904030 2.640190 101 V 0.919484 2.645954 102 V 0.950570 2.581762 103 V 0.962268 2.723108 104 V 0.973374 2.502290 105 V 0.985606 2.702938 106 V 1.011317 2.626201 107 V 1.053395 2.444135 108 V 1.076146 2.863334 109 V 1.120369 2.670276 110 V 1.129683 2.448569 111 V 1.140310 2.491394 112 V 1.148117 2.912606 113 V 1.199586 2.731226 114 V 1.202997 2.410213 115 V 1.251530 2.443036 116 V 1.289890 2.614636 117 V 1.314283 3.088056 118 V 1.329311 2.513628 119 V 1.399913 2.550988 120 V 1.415053 2.593764 121 V 1.441379 2.613884 122 V 1.462942 2.614679 123 V 1.486711 2.665786 124 V 1.533120 2.751197 125 V 1.563918 2.815314 126 V 1.584185 2.784773 127 V 1.628962 2.826453 128 V 1.644050 2.794702 129 V 1.679791 2.874952 130 V 1.732468 2.883992 131 V 1.746872 2.873399 132 V 1.759789 3.108716 133 V 1.792179 3.008141 134 V 1.857984 3.081144 135 V 1.870868 3.167654 136 V 1.893847 3.375163 137 V 1.898621 3.265926 138 V 1.944144 3.272820 139 V 1.961299 3.454106 140 V 1.963145 3.440164 141 V 1.988877 3.731171 142 V 2.013221 3.677396 143 V 2.015468 3.676473 144 V 2.023214 3.500456 145 V 2.059298 3.569052 146 V 2.077812 3.498518 147 V 2.098735 3.469492 148 V 2.113537 3.535462 149 V 2.181171 3.674603 150 V 2.183643 3.631393 151 V 2.237858 3.551314 152 V 2.261892 3.625785 153 V 2.278299 3.581163 154 V 2.279623 3.533980 155 V 2.316269 3.724461 156 V 2.318615 3.591513 157 V 2.372388 3.754091 158 V 2.414585 3.847198 159 V 2.448620 3.809476 160 V 2.459887 3.794889 161 V 2.464056 3.874308 162 V 2.482316 3.840147 163 V 2.510876 4.035188 164 V 2.550376 3.953546 165 V 2.590747 4.382794 166 V 2.633645 4.414803 167 V 2.648733 4.252929 168 V 2.674131 4.230510 169 V 2.691909 4.389553 170 V 2.701535 4.314758 171 V 2.754790 4.306970 172 V 2.767533 4.287464 173 V 2.803425 4.638585 174 V 2.888709 4.501898 175 V 2.896796 4.660152 176 V 2.943390 4.756898 177 V 3.132738 4.935455 178 V 3.137580 4.878402 179 V 4.011817 10.923669 180 V 4.124337 10.774293 181 V 4.127715 10.127398 182 V 4.223095 10.317885 183 V 4.288383 10.231857 184 V 4.360749 10.435577 185 V 4.379869 10.329416 186 V 4.448616 10.394628 187 V 4.509004 10.502767 188 V 4.603230 10.567405 189 V 4.870933 11.529570 Total kinetic energy from orbitals= 4.958692861834D+02 Exact polarizability: 113.360 0.001 96.187 1.774 -0.001 95.222 Approx polarizability: 162.482 0.004 176.000 16.897 0.001 166.121 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 --- -520.8568 -6.3924 -4.6963 -4.6306 -0.0001 0.0009 Low frequencies --- 0.0009 65.8768 111.2449 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1840630 6.7657238 5.4448765 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 -- -520.8568 65.8660 111.2443 Red. masses -- 7.0566 3.4200 2.2882 Frc consts -- 1.1279 0.0087 0.0167 IR Inten -- 0.5109 0.3415 1.2839 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 0.09 -0.01 -0.07 0.00 -0.02 2 6 0.01 -0.06 -0.03 -0.08 0.09 0.01 -0.07 0.00 -0.02 3 6 0.28 -0.09 0.21 -0.12 0.04 0.03 -0.03 0.00 -0.01 4 6 0.00 0.00 0.01 0.02 -0.07 0.11 0.02 0.00 0.04 5 6 0.00 0.00 0.01 -0.02 -0.07 -0.11 0.02 0.00 0.04 6 6 0.28 0.09 0.21 0.12 0.04 -0.03 -0.03 0.00 -0.01 7 1 -0.20 0.00 -0.10 0.16 0.15 -0.02 -0.11 0.00 -0.04 8 1 -0.20 0.00 -0.10 -0.16 0.15 0.02 -0.11 0.00 -0.04 9 1 0.13 -0.06 0.10 -0.21 0.05 0.05 -0.03 0.00 -0.02 10 1 0.06 0.02 -0.15 -0.01 0.00 0.33 0.01 0.00 0.08 11 1 -0.11 0.01 0.03 -0.20 -0.21 -0.13 0.06 0.00 0.03 12 1 0.13 0.06 0.10 0.21 0.05 -0.05 -0.03 0.00 -0.02 13 1 0.06 -0.02 -0.15 0.01 -0.01 -0.33 0.01 0.00 0.08 14 1 -0.11 -0.01 0.03 0.20 -0.21 0.13 0.06 0.00 0.03 15 6 -0.02 0.00 0.02 0.00 -0.11 0.00 0.13 0.00 0.24 16 6 -0.28 -0.10 -0.23 -0.03 0.08 0.07 0.00 0.00 -0.06 17 6 -0.28 0.10 -0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 18 1 -0.03 0.00 0.01 0.00 -0.26 0.00 0.55 0.00 0.35 19 1 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.13 0.00 0.62 20 1 0.21 0.16 0.19 -0.08 0.19 0.14 0.00 0.00 -0.06 21 1 0.21 -0.16 0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 22 8 -0.01 0.00 0.02 0.01 -0.06 -0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 0.02 -0.01 -0.06 0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8539 162.6157 167.6683 Red. masses -- 4.4038 2.6035 4.6533 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0369 1.0888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 2 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 3 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 4 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 5 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 6 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 7 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 8 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 9 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 10 1 0.20 0.18 0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 11 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 12 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 13 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 14 1 0.22 -0.16 0.11 -0.41 0.13 -0.09 -0.18 0.00 -0.01 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 16 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 17 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 0.08 19 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 20 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 21 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 22 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 23 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 7 8 9 A A A Frequencies -- 232.5482 264.5664 391.1425 Red. masses -- 4.1710 4.1075 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0748 0.7802 3.5599 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 2 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 3 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 4 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 5 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 6 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 7 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 8 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 9 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 10 1 0.02 0.21 0.29 0.18 -0.01 0.28 -0.05 0.02 0.30 11 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 12 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 13 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 14 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 16 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 17 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 18 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 19 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 20 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 21 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 22 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 23 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 10 11 12 A A A Frequencies -- 527.5298 549.2813 582.5894 Red. masses -- 3.2816 5.4813 3.8369 Frc consts -- 0.5381 0.9744 0.7673 IR Inten -- 3.0251 0.0084 1.1301 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 0.08 -0.07 0.18 0.20 -0.12 0.03 -0.02 2 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 0.12 0.03 0.03 3 6 0.09 -0.02 0.05 0.07 0.06 -0.16 -0.07 0.03 -0.04 4 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 5 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 6 6 -0.09 -0.02 -0.05 -0.07 0.06 0.16 0.07 0.03 0.04 7 1 0.52 0.08 0.21 -0.04 0.02 0.31 -0.28 0.01 -0.09 8 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 0.28 0.00 0.09 9 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 -0.04 0.03 0.02 10 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 -0.06 -0.02 0.16 11 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 12 1 0.04 0.00 0.02 0.09 0.07 -0.09 0.04 0.03 -0.02 13 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 0.06 -0.02 -0.16 14 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 16 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 17 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 18 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 19 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 20 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 0.36 0.05 0.34 21 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 -0.36 0.05 -0.34 22 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 0.04 -0.01 0.09 23 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 -0.04 -0.01 -0.09 13 14 15 A A A Frequencies -- 597.3768 700.9865 744.6088 Red. masses -- 5.4912 1.1697 6.5773 Frc consts -- 1.1546 0.3386 2.1486 IR Inten -- 2.4045 19.8496 1.5323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 2 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 3 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 4 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 5 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 6 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 7 1 -0.04 0.22 0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 8 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 9 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 10 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 11 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 12 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 13 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 14 1 -0.09 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 16 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 17 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 18 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 19 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 20 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 21 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 22 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.39 0.01 23 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.2000 817.5736 818.3792 Red. masses -- 1.1467 1.6031 1.5534 Frc consts -- 0.4123 0.6314 0.6130 IR Inten -- 15.4349 0.9506 26.6013 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.07 -0.04 -0.08 0.01 0.00 -0.03 2 6 0.04 0.00 0.02 0.07 -0.04 0.08 -0.01 0.00 0.03 3 6 0.01 -0.04 0.01 0.03 0.06 0.02 0.01 0.00 0.01 4 6 0.02 -0.02 0.03 0.06 -0.02 0.00 0.04 0.00 -0.01 5 6 0.02 0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 0.01 6 6 0.01 0.04 0.01 -0.03 0.06 -0.02 -0.01 0.00 -0.01 7 1 -0.27 -0.08 -0.09 0.28 0.01 0.07 0.13 0.05 0.00 8 1 -0.27 0.08 -0.09 -0.28 0.01 -0.07 -0.13 0.05 0.00 9 1 -0.12 -0.02 -0.03 -0.49 0.14 -0.29 0.02 0.00 0.02 10 1 0.05 -0.10 -0.20 0.10 -0.01 -0.15 0.07 0.02 -0.11 11 1 -0.19 -0.10 0.02 0.10 -0.02 -0.04 0.06 0.02 0.00 12 1 -0.12 0.02 -0.03 0.49 0.14 0.29 -0.02 0.00 -0.02 13 1 0.05 0.10 -0.20 -0.10 -0.01 0.15 -0.07 0.02 0.11 14 1 -0.19 0.10 0.02 -0.10 -0.02 0.04 -0.06 0.02 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 0.01 0.02 0.00 0.02 0.04 -0.01 -0.12 -0.07 0.03 17 6 0.01 -0.02 0.00 -0.02 0.04 0.01 0.12 -0.07 -0.03 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 20 1 -0.38 -0.18 -0.33 -0.01 0.02 -0.04 0.40 0.20 0.48 21 1 -0.38 0.18 -0.33 0.01 0.02 0.04 -0.40 0.20 -0.48 22 8 0.00 -0.01 0.00 -0.03 -0.04 0.02 -0.01 0.03 0.01 23 8 0.00 0.01 0.00 0.03 -0.03 -0.02 0.01 0.03 -0.01 19 20 21 A A A Frequencies -- 837.5923 849.3970 866.8109 Red. masses -- 1.9912 1.6199 3.8473 Frc consts -- 0.8231 0.6886 1.7032 IR Inten -- 0.6357 1.7950 11.9675 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 2 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 3 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 4 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 5 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 6 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 7 1 0.09 0.02 -0.05 0.26 -0.01 0.18 -0.14 -0.01 -0.05 8 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 9 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 10 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 11 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 12 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 13 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 14 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 17 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 20 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 21 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8669 961.4556 961.7271 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6580 0.1785 0.8003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 -0.12 0.04 0.03 2 6 0.02 -0.04 -0.05 0.05 0.02 0.01 0.13 0.04 -0.03 3 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.02 -0.10 0.00 4 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 -0.07 0.04 0.01 5 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 0.07 0.04 -0.01 6 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.01 -0.10 0.00 7 1 0.10 -0.23 0.24 -0.32 -0.09 -0.14 0.53 0.12 0.32 8 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 -0.54 0.12 -0.32 9 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.05 -0.11 0.12 10 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 11 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 12 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.04 -0.11 -0.11 13 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.08 -0.11 14 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 17 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 20 1 0.05 0.03 0.06 0.08 0.16 0.12 0.04 0.01 -0.01 21 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 -0.03 0.00 0.01 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 972.1418 1008.1324 1016.9140 Red. masses -- 3.5438 1.7772 5.8210 Frc consts -- 1.9732 1.0642 3.5466 IR Inten -- 62.0350 6.3574 2.2977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 2 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 3 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 4 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 5 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 6 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 7 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 8 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 9 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 10 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 11 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 12 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 13 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 14 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 16 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 17 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 18 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 19 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 20 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 21 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 22 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 23 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9445 1051.8548 1072.3336 Red. masses -- 2.8542 2.0158 1.8905 Frc consts -- 1.7666 1.3140 1.2808 IR Inten -- 4.6100 5.3926 82.6302 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.13 -0.04 0.02 0.05 -0.01 -0.03 -0.01 2 6 0.01 0.12 -0.13 0.04 0.02 -0.05 -0.01 0.03 -0.01 3 6 0.04 0.14 0.04 -0.08 -0.04 -0.04 0.04 -0.01 0.01 4 6 -0.03 -0.15 0.05 0.10 0.01 0.14 -0.01 0.01 0.01 5 6 -0.03 0.15 0.05 -0.10 0.01 -0.14 -0.01 -0.01 0.01 6 6 0.04 -0.14 0.04 0.08 -0.04 0.04 0.04 0.01 0.01 7 1 0.17 -0.11 -0.07 -0.06 0.02 0.04 0.03 -0.10 0.05 8 1 0.17 0.11 -0.07 0.06 0.02 -0.04 0.03 0.10 0.05 9 1 -0.19 0.16 0.33 0.12 -0.07 0.08 -0.13 0.02 -0.06 10 1 -0.04 -0.18 0.05 0.21 -0.05 -0.40 0.05 0.14 -0.04 11 1 -0.18 0.30 0.14 0.40 0.13 -0.19 -0.02 0.05 0.04 12 1 -0.19 -0.16 0.33 -0.12 -0.07 -0.08 -0.13 -0.02 -0.06 13 1 -0.04 0.18 0.05 -0.21 -0.05 0.40 0.05 -0.14 -0.04 14 1 -0.18 -0.30 0.14 -0.40 0.13 0.19 -0.02 -0.05 0.04 15 6 0.03 0.00 -0.02 0.00 0.01 0.00 0.13 0.00 -0.01 16 6 -0.02 -0.02 0.03 0.03 0.01 -0.01 0.06 0.10 -0.05 17 6 -0.02 0.02 0.03 -0.03 0.01 0.01 0.06 -0.10 -0.05 18 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 19 1 0.03 0.00 -0.01 0.00 -0.04 0.00 0.20 0.00 -0.11 20 1 -0.05 -0.10 -0.04 0.01 -0.01 -0.03 -0.27 0.52 0.16 21 1 -0.05 0.10 -0.04 -0.01 -0.01 0.03 -0.27 -0.52 0.16 22 8 0.01 0.02 -0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 23 8 0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 31 32 33 A A A Frequencies -- 1080.2041 1111.3693 1163.9760 Red. masses -- 3.0187 1.7462 1.5059 Frc consts -- 2.0753 1.2708 1.2021 IR Inten -- 1.4092 4.7864 9.4662 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.10 0.04 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 4 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 7 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 8 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 9 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 10 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 11 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 12 1 -0.02 0.01 0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 13 1 0.01 0.03 -0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 14 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 15 6 0.00 0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 16 6 0.13 0.00 -0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 17 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 18 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 19 1 0.00 -0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 20 1 0.60 0.07 0.07 -0.05 0.08 0.02 0.07 -0.13 -0.07 21 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 0.07 0.13 -0.07 22 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 -0.04 23 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6549 1191.3236 1198.8480 Red. masses -- 1.1790 1.1627 1.9777 Frc consts -- 0.9798 0.9723 1.6747 IR Inten -- 65.2777 0.0075 235.6408 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 0.01 2 6 0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 3 6 0.00 0.00 0.02 -0.02 0.04 0.06 -0.01 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.02 0.02 0.04 -0.06 -0.01 0.00 0.00 7 1 0.06 0.37 -0.22 -0.06 -0.36 0.21 -0.03 -0.21 0.13 8 1 0.06 -0.37 -0.22 0.06 -0.36 -0.21 -0.03 0.21 0.12 9 1 -0.22 0.02 0.34 -0.24 0.05 0.49 0.13 -0.01 -0.19 10 1 -0.03 -0.01 0.04 0.04 0.09 -0.02 -0.04 -0.10 0.02 11 1 0.14 -0.28 -0.14 -0.02 0.07 0.03 -0.05 0.12 0.05 12 1 -0.22 -0.02 0.34 0.24 0.05 -0.49 0.13 0.01 -0.19 13 1 -0.03 0.01 0.04 -0.04 0.09 0.02 -0.04 0.10 0.02 14 1 0.14 0.28 -0.14 0.02 0.07 -0.03 -0.05 -0.12 0.05 15 6 0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 -0.06 16 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 17 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.06 0.04 -0.06 18 1 0.12 0.00 -0.02 0.00 0.01 0.00 0.17 0.00 -0.04 19 1 -0.03 0.00 0.05 0.00 -0.01 0.00 0.02 0.00 0.05 20 1 0.03 -0.06 -0.07 0.03 0.00 0.01 0.37 -0.35 -0.20 21 1 0.03 0.06 -0.07 -0.03 0.00 -0.01 0.37 0.35 -0.20 22 8 -0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 0.08 23 8 -0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 37 38 39 A A A Frequencies -- 1212.6127 1233.9322 1290.5950 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3217 4.8136 3.6965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.00 -0.03 5 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 -0.01 0.03 6 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.02 0.00 0.01 7 1 0.00 0.01 0.00 0.02 0.17 -0.09 -0.01 0.02 -0.01 8 1 0.00 0.01 0.00 0.02 -0.17 -0.09 0.01 0.02 0.01 9 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 -0.01 -0.01 10 1 0.00 0.00 0.00 0.25 0.43 -0.28 0.16 0.48 -0.15 11 1 0.00 0.00 0.00 -0.15 0.22 0.15 0.09 -0.42 -0.14 12 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.03 -0.01 0.01 13 1 0.00 0.00 0.00 0.25 -0.43 -0.28 -0.16 0.48 0.15 14 1 0.00 0.00 0.00 -0.15 -0.22 0.15 -0.09 -0.42 0.14 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 0.01 0.01 17 6 0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 0.01 -0.01 18 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 19 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 20 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 0.03 -0.06 -0.04 21 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 -0.03 -0.06 0.04 22 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0115 1324.0164 1370.2905 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9946 1.4646 IR Inten -- 0.5259 9.8527 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 4 6 0.00 0.00 -0.01 0.06 0.13 -0.05 0.05 0.08 -0.05 5 6 0.00 0.00 0.01 0.06 -0.13 -0.05 -0.05 0.08 0.05 6 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 7 1 0.00 -0.01 0.01 0.04 0.14 -0.12 0.03 0.23 -0.13 8 1 0.00 -0.01 -0.01 0.04 -0.14 -0.12 -0.03 0.23 0.13 9 1 0.00 0.00 -0.01 -0.06 -0.02 0.03 -0.16 -0.01 0.28 10 1 0.02 0.06 -0.03 -0.13 -0.27 0.14 -0.13 -0.29 0.13 11 1 0.00 -0.07 -0.02 -0.23 0.42 0.23 0.18 -0.35 -0.17 12 1 0.00 0.00 0.01 -0.06 0.02 0.03 0.16 -0.01 -0.28 13 1 -0.02 0.07 0.03 -0.13 0.27 0.13 0.13 -0.29 -0.13 14 1 0.00 -0.07 0.02 -0.23 -0.42 0.23 -0.18 -0.35 0.17 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 17 6 -0.06 -0.06 0.05 0.02 0.03 0.00 0.00 0.00 0.00 18 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 0.00 -0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.36 0.46 0.22 -0.14 0.07 0.02 -0.01 0.00 0.00 21 1 0.36 0.46 -0.22 -0.14 -0.07 0.02 0.01 0.00 0.00 22 8 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1397 1459.6246 1461.2537 Red. masses -- 1.5824 1.3463 2.8438 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7879 5.4393 58.7464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 2 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 0.09 0.05 3 6 -0.06 -0.04 0.08 0.00 0.00 0.00 0.06 -0.06 -0.05 4 6 0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 5 6 -0.06 0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 6 6 0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 0.06 -0.05 7 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 0.12 -0.08 8 1 0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 -0.12 -0.08 9 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 -0.18 -0.04 0.10 10 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 -0.12 -0.24 0.05 11 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 0.10 12 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 -0.18 0.04 0.10 13 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 -0.12 0.24 0.05 14 1 -0.11 -0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.03 16 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.23 0.01 17 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.23 0.01 18 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 19 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 20 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.41 -0.16 -0.17 21 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.41 0.16 -0.17 22 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 23 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 46 47 48 A A A Frequencies -- 1483.5599 1518.1598 1539.0054 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3949 1.4916 1.6964 IR Inten -- 9.6907 0.8050 9.8857 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 2 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 3 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 4 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 5 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 6 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 7 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 8 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 9 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 10 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 11 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 12 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 13 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 14 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 19 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 20 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 21 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1568.9629 1573.4403 1613.1535 Red. masses -- 2.6862 1.2362 3.8026 Frc consts -- 3.8960 1.8032 5.8302 IR Inten -- 18.6534 1.1738 1.7839 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 -0.09 0.00 -0.05 0.02 -0.07 -0.12 0.22 2 6 0.02 -0.19 -0.09 0.00 0.05 0.02 0.07 -0.12 -0.21 3 6 -0.03 0.08 0.09 0.01 -0.02 -0.02 -0.08 0.09 0.21 4 6 -0.02 -0.02 0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 5 6 -0.02 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 6 6 -0.03 -0.08 0.09 0.01 0.02 -0.02 0.08 0.09 -0.21 7 1 -0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 8 1 -0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 9 1 0.03 0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 -0.24 10 1 0.06 -0.04 -0.26 -0.01 0.00 0.06 0.03 -0.05 -0.13 11 1 0.31 0.01 -0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 12 1 0.03 -0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 0.24 13 1 0.06 0.04 -0.26 -0.01 0.00 0.06 -0.03 -0.05 0.13 14 1 0.31 -0.01 -0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 15 6 -0.06 0.00 0.03 -0.08 0.00 0.03 0.00 0.00 0.00 16 6 0.00 0.13 0.01 0.01 -0.05 -0.01 -0.01 0.00 0.00 17 6 0.00 -0.13 0.01 0.01 0.05 -0.01 0.01 0.00 0.00 18 1 0.38 0.00 0.12 0.66 0.00 0.19 0.00 0.00 0.00 19 1 0.23 0.00 -0.36 0.38 0.00 -0.57 0.00 0.00 0.00 20 1 0.08 -0.05 -0.13 -0.04 0.02 0.04 0.02 0.01 0.02 21 1 0.08 0.05 -0.13 -0.04 -0.02 0.04 -0.02 0.01 -0.02 22 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6551 3016.5004 3032.3267 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5606 5.6902 5.7453 IR Inten -- 203.6950 36.2146 76.4132 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 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 5 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 10 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.50 -0.17 0.15 11 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.16 -0.44 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.48 0.16 0.14 14 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.40 15 6 -0.07 0.00 -0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4194 3058.2846 3111.5989 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9807 6.0807 6.2508 IR Inten -- 3.8012 54.7709 40.9681 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 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 5 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.34 0.12 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 11 1 0.11 -0.20 0.52 0.10 -0.19 0.49 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.38 0.14 0.09 0.42 0.15 0.10 0.00 0.00 0.00 14 1 -0.11 -0.21 -0.55 0.10 0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3603 3163.3387 3182.8065 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9934 2.4076 29.6924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.04 2 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 7 1 0.13 -0.16 -0.24 -0.08 0.10 0.16 -0.26 0.31 0.49 8 1 -0.13 -0.16 0.24 -0.09 -0.11 0.16 0.26 0.31 -0.49 9 1 0.08 0.62 0.03 0.09 0.67 0.03 0.04 0.31 0.02 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 12 1 -0.09 0.63 -0.03 0.09 -0.66 0.03 -0.04 0.31 -0.02 13 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6366 3240.2409 3259.6233 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2828 0.3590 8.2294 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 0.00 0.00 0.00 -0.21 -0.43 0.52 0.20 0.44 -0.51 21 1 0.00 0.00 0.00 0.21 -0.43 -0.51 0.20 -0.44 -0.51 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.882761806.604231946.11075 X 0.99964 0.00000 -0.02682 Y 0.00000 1.00000 -0.00003 Z 0.02682 0.00003 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 0.04794 0.04451 Rotational constants (GHZ): 1.95343 0.99897 0.92736 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.3 (Joules/Mol) 121.38798 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 160.06 189.71 233.97 241.24 (Kelvin) 334.58 380.65 562.77 759.00 790.29 838.22 859.49 1008.56 1071.32 1123.97 1176.30 1177.46 1205.11 1222.09 1247.15 1332.11 1383.32 1383.71 1398.69 1450.48 1463.11 1474.66 1513.38 1542.85 1554.17 1599.01 1674.70 1708.77 1714.05 1724.87 1744.68 1775.35 1856.88 1877.62 1904.96 1971.54 2021.68 2100.07 2102.42 2134.51 2184.29 2214.28 2257.38 2263.83 2320.97 4268.35 4340.07 4362.84 4364.41 4400.18 4476.89 4547.05 4551.33 4579.34 4602.12 4661.98 4689.87 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297142 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 127.342 36.670 95.631 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 25.099 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.247 Vibration 3 0.612 1.921 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 0.132911D-72 -72.876440 -167.804204 Total V=0 0.126317D+17 16.101460 37.074983 Vib (Bot) 0.279454D-86 -86.553689 -199.297235 Vib (Bot) 1 0.313296D+01 0.495954 1.141977 Vib (Bot) 2 0.184061D+01 0.264962 0.610097 Vib (Bot) 3 0.154542D+01 0.189047 0.435297 Vib (Bot) 4 0.124220D+01 0.094193 0.216887 Vib (Bot) 5 0.120284D+01 0.080208 0.184687 Vib (Bot) 6 0.846009D+00 -0.072625 -0.167225 Vib (Bot) 7 0.732491D+00 -0.135198 -0.311305 Vib (Bot) 8 0.458616D+00 -0.338551 -0.779542 Vib (Bot) 9 0.303863D+00 -0.517323 -1.191179 Vib (Bot) 10 0.285902D+00 -0.543782 -1.252105 Vib (Bot) 11 0.260882D+00 -0.583557 -1.343689 Vib (Bot) 12 0.250633D+00 -0.600961 -1.383765 Vib (V=0) 0.265589D+03 2.424211 5.581952 Vib (V=0) 1 0.367260D+01 0.564974 1.300901 Vib (V=0) 2 0.240731D+01 0.381533 0.878511 Vib (V=0) 3 0.212429D+01 0.327215 0.753439 Vib (V=0) 4 0.183906D+01 0.264595 0.609252 Vib (V=0) 5 0.180262D+01 0.255905 0.589243 Vib (V=0) 6 0.148272D+01 0.171058 0.393876 Vib (V=0) 7 0.138687D+01 0.142037 0.327051 Vib (V=0) 8 0.117848D+01 0.071320 0.164221 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031800 0.073222 Vib (V=0) 11 0.106397D+01 0.026928 0.062005 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645164D+06 5.809670 13.377260 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005489 -0.000001299 -0.000002644 2 6 0.000001445 0.000002236 -0.000004035 3 6 0.000001340 -0.000000524 0.000002618 4 6 0.000000865 -0.000000008 -0.000001303 5 6 0.000000488 0.000001004 -0.000001704 6 6 -0.000005114 -0.000002460 0.000005137 7 1 0.000000111 0.000000329 -0.000000892 8 1 0.000000178 -0.000000529 -0.000000799 9 1 -0.000003478 0.000000564 0.000003831 10 1 0.000000738 0.000001776 -0.000003209 11 1 0.000000577 0.000000040 -0.000000827 12 1 -0.000000833 -0.000000319 0.000001175 13 1 0.000001018 -0.000000580 -0.000001392 14 1 0.000002507 -0.000001239 -0.000000971 15 6 -0.000000571 -0.000014595 0.000008177 16 6 0.000000561 0.000003336 -0.000012746 17 6 0.000001374 -0.000003963 -0.000001961 18 1 0.000000761 0.000001688 0.000005349 19 1 -0.000001686 -0.000002637 0.000002855 20 1 -0.000002099 0.000000998 0.000000155 21 1 0.000002813 -0.000002676 -0.000002765 22 8 -0.000011579 0.000011018 0.000002734 23 8 0.000005093 0.000007842 0.000003218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014595 RMS 0.000004009 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011692 RMS 0.000002574 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 --- -0.03048 0.00063 0.00209 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 0.04449 0.04632 Eigenvalues --- 0.04969 0.05211 0.05369 0.05406 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08442 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11630 0.11815 Eigenvalues --- 0.11895 0.13271 0.14273 0.18200 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33664 0.34741 0.35392 0.35398 Eigenvalues --- 0.35803 0.35975 0.37097 0.37100 0.40583 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56947 -0.56942 0.17309 -0.17305 -0.15257 D82 D5 D11 D44 D17 1 0.15252 -0.12039 0.12039 0.11464 -0.11461 Angle between quadratic step and forces= 73.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035828 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00002 -0.00002 2.66722 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34858 0.00000 0.00000 -0.00026 -0.00026 4.34832 R9 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34830 0.00000 0.00000 0.00002 0.00002 4.34832 R17 2.06653 0.00000 0.00000 0.00002 0.00002 2.06655 R18 2.08727 0.00000 0.00000 -0.00001 -0.00001 2.08725 R19 2.68434 0.00001 0.00000 0.00005 0.00005 2.68440 R20 2.68442 -0.00001 0.00000 -0.00003 -0.00003 2.68440 R21 2.61424 -0.00001 0.00000 0.00001 0.00000 2.61425 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R24 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R25 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A3 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A4 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A7 2.10600 0.00000 0.00000 0.00007 0.00007 2.10607 A8 2.07700 0.00000 0.00000 -0.00005 -0.00005 2.07695 A9 1.69856 0.00000 0.00000 -0.00007 -0.00007 1.69849 A10 2.02371 0.00000 0.00000 -0.00003 -0.00003 2.02368 A11 1.64395 0.00000 0.00000 -0.00002 -0.00002 1.64394 A12 1.73615 0.00000 0.00000 0.00011 0.00011 1.73626 A13 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96917 A14 1.88592 0.00000 0.00000 0.00005 0.00005 1.88597 A15 1.92278 0.00000 0.00000 -0.00004 -0.00004 1.92274 A16 1.90560 0.00000 0.00000 0.00003 0.00003 1.90562 A17 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A18 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A19 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A20 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A21 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A22 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A23 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A24 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A25 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A26 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A27 1.69858 0.00000 0.00000 -0.00009 -0.00009 1.69849 A28 2.02366 0.00000 0.00000 0.00002 0.00002 2.02368 A29 1.64383 0.00000 0.00000 0.00010 0.00010 1.64394 A30 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A31 1.93007 0.00000 0.00000 -0.00002 -0.00002 1.93005 A32 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A33 1.91217 0.00000 0.00000 0.00003 0.00003 1.91220 A34 1.91794 0.00000 0.00000 0.00000 0.00000 1.91795 A35 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A36 1.87258 0.00000 0.00000 0.00003 0.00003 1.87260 A37 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A38 1.54589 0.00000 0.00000 0.00016 0.00016 1.54605 A39 1.78504 -0.00001 0.00000 -0.00021 -0.00021 1.78483 A40 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A41 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A42 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A43 1.86836 0.00000 0.00000 0.00003 0.00003 1.86838 A44 1.54590 0.00000 0.00000 0.00015 0.00015 1.54605 A45 1.78489 -0.00001 0.00000 -0.00006 -0.00006 1.78483 A46 2.22096 0.00000 0.00000 -0.00008 -0.00008 2.22089 A47 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A48 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A49 1.84715 0.00000 0.00000 0.00006 0.00006 1.84721 A50 1.84713 0.00000 0.00000 0.00008 0.00008 1.84721 D1 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D2 -2.89284 0.00000 0.00000 -0.00014 -0.00014 -2.89298 D3 2.89313 0.00000 0.00000 -0.00014 -0.00014 2.89298 D4 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D5 -0.58100 0.00000 0.00000 0.00004 0.00004 -0.58096 D6 2.98717 0.00000 0.00000 0.00007 0.00007 2.98724 D7 1.15224 0.00000 0.00000 0.00011 0.00011 1.15234 D8 2.81021 0.00000 0.00000 -0.00002 -0.00002 2.81018 D9 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D10 -1.73974 0.00000 0.00000 0.00004 0.00004 -1.73970 D11 0.58099 0.00000 0.00000 -0.00003 -0.00003 0.58096 D12 -2.98718 0.00000 0.00000 -0.00006 -0.00006 -2.98724 D13 -1.15236 0.00000 0.00000 0.00002 0.00002 -1.15234 D14 -2.81009 0.00000 0.00000 -0.00009 -0.00009 -2.81018 D15 -0.09508 0.00000 0.00000 -0.00012 -0.00012 -0.09520 D16 1.73974 0.00000 0.00000 -0.00004 -0.00004 1.73970 D17 -0.55092 0.00000 0.00000 0.00045 0.00045 -0.55047 D18 1.55759 0.00000 0.00000 0.00050 0.00050 1.55809 D19 -2.72592 0.00000 0.00000 0.00049 0.00049 -2.72542 D20 3.00486 0.00000 0.00000 0.00048 0.00048 3.00534 D21 -1.16982 0.00000 0.00000 0.00054 0.00054 -1.16928 D22 0.82986 0.00000 0.00000 0.00053 0.00053 0.83039 D23 1.21306 0.00000 0.00000 0.00037 0.00037 1.21342 D24 -2.96162 0.00000 0.00000 0.00042 0.00042 -2.96120 D25 -0.96194 0.00000 0.00000 0.00041 0.00041 -0.96153 D26 0.99625 0.00000 0.00000 0.00026 0.00026 0.99651 D27 -3.04011 0.00000 0.00000 0.00024 0.00024 -3.03987 D28 -1.00172 0.00000 0.00000 0.00027 0.00027 -1.00145 D29 -1.12726 0.00000 0.00000 0.00020 0.00020 -1.12706 D30 1.11957 0.00000 0.00000 0.00018 0.00018 1.11975 D31 -3.12523 0.00000 0.00000 0.00021 0.00021 -3.12502 D32 3.11044 0.00000 0.00000 0.00022 0.00022 3.11066 D33 -0.92592 0.00000 0.00000 0.00020 0.00020 -0.92572 D34 1.11247 0.00000 0.00000 0.00023 0.00023 1.11270 D35 0.00057 0.00000 0.00000 -0.00057 -0.00057 0.00000 D36 -2.16674 0.00000 0.00000 -0.00058 -0.00058 -2.16732 D37 2.09791 0.00000 0.00000 -0.00059 -0.00059 2.09732 D38 -2.09668 0.00000 0.00000 -0.00064 -0.00064 -2.09732 D39 2.01920 0.00000 0.00000 -0.00065 -0.00065 2.01855 D40 0.00066 0.00000 0.00000 -0.00066 -0.00066 0.00000 D41 2.16795 0.00000 0.00000 -0.00063 -0.00063 2.16731 D42 0.00064 0.00000 0.00000 -0.00064 -0.00064 0.00000 D43 -2.01790 0.00000 0.00000 -0.00065 -0.00065 -2.01855 D44 0.55010 0.00000 0.00000 0.00038 0.00038 0.55048 D45 -3.00568 0.00000 0.00000 0.00034 0.00034 -3.00534 D46 -1.21384 0.00000 0.00000 0.00042 0.00042 -1.21342 D47 2.72505 0.00000 0.00000 0.00037 0.00037 2.72543 D48 -0.83073 0.00000 0.00000 0.00034 0.00034 -0.83039 D49 0.96111 0.00000 0.00000 0.00042 0.00042 0.96153 D50 -1.55846 0.00000 0.00000 0.00038 0.00038 -1.55809 D51 1.16894 0.00000 0.00000 0.00034 0.00034 1.16928 D52 2.96078 0.00000 0.00000 0.00042 0.00042 2.96120 D53 -0.99671 0.00000 0.00000 0.00020 0.00020 -0.99651 D54 3.03972 0.00000 0.00000 0.00014 0.00014 3.03987 D55 1.00133 0.00000 0.00000 0.00012 0.00012 1.00145 D56 1.12689 0.00000 0.00000 0.00017 0.00017 1.12706 D57 -1.11987 0.00000 0.00000 0.00012 0.00012 -1.11975 D58 3.12492 0.00000 0.00000 0.00010 0.00010 3.12502 D59 -3.11088 0.00000 0.00000 0.00022 0.00022 -3.11066 D60 0.92555 0.00000 0.00000 0.00017 0.00017 0.92572 D61 -1.11284 0.00000 0.00000 0.00015 0.00015 -1.11270 D62 -2.37649 0.00000 0.00000 0.00045 0.00045 -2.37604 D63 1.78275 0.00000 0.00000 0.00049 0.00049 1.78324 D64 -0.30194 0.00000 0.00000 0.00050 0.00050 -0.30144 D65 2.37658 0.00000 0.00000 -0.00054 -0.00054 2.37604 D66 -1.78269 0.00000 0.00000 -0.00056 -0.00056 -1.78325 D67 0.30199 0.00000 0.00000 -0.00055 -0.00055 0.30144 D68 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D69 -1.77240 -0.00001 0.00000 -0.00045 -0.00045 -1.77285 D70 1.91826 -0.00001 0.00000 -0.00032 -0.00032 1.91794 D71 1.77291 0.00000 0.00000 -0.00006 -0.00006 1.77285 D72 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D73 -2.59228 -0.00001 0.00000 -0.00012 -0.00012 -2.59240 D74 -1.91791 0.00001 0.00000 -0.00003 -0.00003 -1.91794 D75 2.59261 0.00000 0.00000 -0.00022 -0.00022 2.59239 D76 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D77 -2.16114 0.00000 0.00000 0.00049 0.00049 -2.16065 D78 -0.18755 0.00000 0.00000 0.00039 0.00039 -0.18717 D79 2.47133 0.00000 0.00000 0.00041 0.00041 2.47174 D80 2.16091 0.00000 0.00000 -0.00025 -0.00025 2.16065 D81 0.18742 0.00000 0.00000 -0.00026 -0.00026 0.18717 D82 -2.47163 0.00000 0.00000 -0.00011 -0.00011 -2.47174 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001647 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-1.455040D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3012 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,16) 2.301 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,19) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5416 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7615 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1303 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5409 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7619 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1322 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6647 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0035 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3203 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9503 -DE/DX = 0.0 ! ! A11 A(4,3,17) 94.1917 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.4739 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.826 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0554 -DE/DX = 0.0 ! ! A15 A(3,4,14) 110.167 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.1826 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.9633 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3246 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.825 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9635 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1835 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1644 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0595 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3232 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6706 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0008 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3214 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9474 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.1846 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.4793 -DE/DX = 0.0 ! ! A31 A(18,15,19) 110.5848 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5623 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5592 -DE/DX = 0.0 ! ! A34 A(19,15,22) 109.8902 -DE/DX = 0.0 ! ! A35 A(19,15,23) 109.8914 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2908 -DE/DX = 0.0 ! ! A37 A(6,16,17) 107.0511 -DE/DX = 0.0 ! ! A38 A(6,16,20) 88.5729 -DE/DX = 0.0 ! ! A39 A(6,16,23) 102.2751 -DE/DX = 0.0 ! ! A40 A(17,16,20) 127.2477 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9502 -DE/DX = 0.0 ! ! A42 A(20,16,23) 116.4616 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0489 -DE/DX = 0.0 ! ! A44 A(3,17,21) 88.5736 -DE/DX = 0.0 ! ! A45 A(3,17,22) 102.2668 -DE/DX = 0.0 ! ! A46 A(16,17,21) 127.2519 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9506 -DE/DX = 0.0 ! ! A48 A(21,17,22) 116.4618 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.834 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8329 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0118 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.7477 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.7639 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0044 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.289 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.1521 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 66.0184 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 161.0129 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.454 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -99.6796 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.2883 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.1529 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -66.0255 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -161.0064 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.4477 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 99.6797 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.5654 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 89.2431 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -156.1836 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.1659 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -67.0256 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 47.5477 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 69.503 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -169.6884 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -55.1151 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 57.0807 -DE/DX = 0.0 ! ! D27 D(2,3,17,21) -174.1854 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) -57.3942 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -64.5874 -DE/DX = 0.0 ! ! D30 D(4,3,17,21) 64.1465 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) -179.0623 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.2149 -DE/DX = 0.0 ! ! D33 D(9,3,17,21) -53.0512 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) 63.74 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0326 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -124.1452 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 120.2011 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.1309 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 115.6914 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 0.0377 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 124.2143 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 0.0366 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -115.6171 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 31.5184 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -172.2127 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) -69.548 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 156.1341 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) -47.5971 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) 55.0677 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) -89.2933 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) 66.9755 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) 169.6402 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) -57.1071 -DE/DX = 0.0 ! ! D54 D(1,6,16,20) 174.1633 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) 57.3718 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) 64.5659 -DE/DX = 0.0 ! ! D57 D(5,6,16,20) -64.1637 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) 179.0448 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) -178.2401 -DE/DX = 0.0 ! ! D60 D(12,6,16,20) 53.0303 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) -63.7612 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) -136.1629 -DE/DX = 0.0 ! ! D63 D(19,15,22,17) 102.1443 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -17.2998 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) 136.1679 -DE/DX = 0.0 ! ! D66 D(19,15,23,16) -102.1405 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 17.3027 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) 0.0153 -DE/DX = 0.0 ! ! D69 D(6,16,17,21) -101.5508 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) 109.9082 -DE/DX = 0.0 ! ! D71 D(20,16,17,3) 101.5804 -DE/DX = 0.0 ! ! D72 D(20,16,17,21) 0.0142 -DE/DX = 0.0 ! ! D73 D(20,16,17,22) -148.5267 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) -109.888 -DE/DX = 0.0 ! ! D75 D(23,16,17,21) 148.5458 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0049 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) -123.8243 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -10.746 -DE/DX = 0.0 ! ! D79 D(20,16,23,15) 141.5969 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) 123.8108 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 10.7386 -DE/DX = 0.0 ! ! 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00000322|||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 12 minutes 30.0 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 18:23:09 2017.