Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13404. 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 08-Dec-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\E xercise2\Good Stuff\Endo_PM6_TS_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 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=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60023 0.70388 1.45257 C -0.60032 -0.70408 1.45249 C -0.99063 -1.3567 0.29088 C -2.08103 -0.77118 -0.57431 C -2.08104 0.77139 -0.57407 C -0.99041 1.35666 0.29102 H -0.13841 1.24923 2.27034 H -0.13864 -1.24959 2.27022 H -0.83624 -2.43007 0.18872 H -2.01838 -1.15672 -1.60871 H -2.0187 1.15727 -1.60836 H -0.83592 2.43002 0.18896 H -3.05451 1.13694 -0.18204 H -3.05462 -1.13687 -0.18271 C 0.6225 -0.6997 -0.95588 H 0.2952 -1.4144 -1.68656 C 0.62246 0.69968 -0.95586 H 0.29519 1.41435 -1.68659 O 1.7492 1.16425 -0.24394 O 1.74919 -1.16425 -0.24388 C 2.40387 0.00002 0.32819 H 3.44948 0. -0.00415 H 2.23738 0.00004 1.41335 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3884 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(3,15) 2.142 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1057 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1113 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(6,17) 2.1419 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3994 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4114 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0409 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1482 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8897 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.043 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.148 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8889 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0061 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1224 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 97.5328 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5127 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 95.243 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 98.1009 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8085 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 111.093 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.6449 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.4164 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.2088 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3409 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8087 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.4166 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2082 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 111.0944 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6428 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3417 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0021 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1232 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.5387 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5113 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 95.2486 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 98.1004 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 87.8424 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.8594 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 101.9225 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7541 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 111.5743 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 109.217 calculate D2E/DX2 analytically ! ! A37 A(6,17,15) 107.8642 calculate D2E/DX2 analytically ! ! A38 A(6,17,18) 87.8505 calculate D2E/DX2 analytically ! ! A39 A(6,17,19) 101.9198 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.7517 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 109.2155 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 111.572 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 107.1303 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 107.13 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4977 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0668 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.714 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0663 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7135 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3551 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0017 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.12 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.1176 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0042 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.4415 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.0534 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -65.1009 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -155.527 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.0219 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 103.9305 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.4309 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.0514 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 65.1023 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 155.5316 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.014 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -103.9351 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.7075 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 158.3059 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -86.8436 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.6943 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.096 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 69.7546 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -68.1228 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 56.4756 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) 171.3262 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) 169.2637 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,17) -57.2637 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,20) 57.6636 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) -69.4912 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,17) 63.9814 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,20) 178.9086 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) 47.2487 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,17) -179.2788 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,20) -64.3515 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0153 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.985 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.634 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.9523 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0174 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.3984 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 119.6675 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.3628 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0182 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -33.7331 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 169.6801 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 68.1065 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -158.3331 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 45.0802 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) -56.4934 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 86.8159 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -69.7708 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) -171.3445 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,15) 57.252 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,18) -169.2736 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,19) -57.6743 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,15) -63.9913 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,18) 69.4832 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,19) -178.9175 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,15) 179.2692 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,18) -47.2564 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,19) 64.3429 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,6) 0.0072 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -103.5762 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 110.0147 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,6) 103.5754 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.008 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -146.4171 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,6) -110.0018 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 146.4148 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0057 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) -108.3951 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) 159.1915 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) 5.5298 calculate D2E/DX2 analytically ! ! D74 D(6,17,19,21) 108.3895 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) -5.5388 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) -159.1897 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) 8.7563 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) 124.6574 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) -108.2198 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) -8.7529 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -124.6543 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 108.2235 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 -0.600225 0.703880 1.452573 2 6 0 -0.600322 -0.704077 1.452485 3 6 0 -0.990627 -1.356698 0.290884 4 6 0 -2.081031 -0.771175 -0.574312 5 6 0 -2.081038 0.771392 -0.574069 6 6 0 -0.990413 1.356655 0.291018 7 1 0 -0.138410 1.249234 2.270337 8 1 0 -0.138640 -1.249594 2.270217 9 1 0 -0.836237 -2.430068 0.188724 10 1 0 -2.018379 -1.156722 -1.608714 11 1 0 -2.018704 1.157268 -1.608363 12 1 0 -0.835920 2.430017 0.188958 13 1 0 -3.054514 1.136943 -0.182041 14 1 0 -3.054621 -1.136867 -0.182712 15 6 0 0.622502 -0.699704 -0.955882 16 1 0 0.295198 -1.414401 -1.686561 17 6 0 0.622456 0.699682 -0.955859 18 1 0 0.295193 1.414351 -1.686591 19 8 0 1.749202 1.164249 -0.243942 20 8 0 1.749189 -1.164251 -0.243881 21 6 0 2.403872 0.000015 0.328186 22 1 0 3.449478 -0.000004 -0.004154 23 1 0 2.237382 0.000039 1.413349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407957 0.000000 3 C 2.397481 1.388369 0.000000 4 C 2.911501 2.510957 1.510093 0.000000 5 C 2.510905 2.911434 2.542815 1.542567 0.000000 6 C 1.388370 2.397456 2.713353 2.542814 1.510090 7 H 1.086012 2.167411 3.381625 3.993477 3.477468 8 H 2.167409 1.086013 2.157571 3.477515 3.993402 9 H 3.387425 2.152160 1.089218 2.209901 3.518626 10 H 3.852853 3.403926 2.169041 1.105694 2.189073 11 H 3.403964 3.852947 3.314228 2.189073 1.105690 12 H 2.152167 3.387411 3.791244 3.518595 2.209879 13 H 2.980443 3.476218 3.271320 2.177719 1.111292 14 H 3.476574 2.980731 2.129012 1.111287 2.177723 15 C 3.043972 2.701027 2.142020 2.731262 3.101457 16 H 3.891408 3.340677 2.359442 2.701352 3.414942 17 C 2.701020 3.043985 2.895704 3.101264 2.731261 18 H 3.340792 3.891463 3.639018 3.414693 2.701402 19 O 2.934265 3.448010 3.761366 4.304149 3.864461 20 O 3.447842 2.934215 2.798142 3.864489 4.304228 21 C 3.283941 3.284049 3.655774 4.639352 4.639343 22 H 4.360917 4.361009 4.652118 5.613049 5.613062 23 H 2.923858 2.924017 3.677051 4.816042 4.815970 6 7 8 9 10 6 C 0.000000 7 H 2.157580 0.000000 8 H 3.381609 2.498828 0.000000 9 H 3.791241 4.284546 2.492544 0.000000 10 H 3.314025 4.936592 4.311398 2.499931 0.000000 11 H 2.169052 4.311412 4.936700 4.182909 2.313990 12 H 1.089215 2.492570 4.284551 4.860085 4.182646 13 H 2.128984 3.811880 4.495715 4.216846 2.893073 14 H 3.271548 4.496133 3.812153 2.594525 1.762859 15 C 2.895663 3.845235 3.359975 2.536179 2.758497 16 H 3.639006 4.789573 3.983901 2.414212 2.329184 17 C 2.141883 3.359950 3.845323 3.637745 3.293397 18 H 2.359459 3.984037 4.789691 4.424534 3.459638 19 O 2.797980 3.145139 3.963784 4.448686 4.630786 20 O 3.761184 3.963487 3.145134 2.910991 4.007168 21 C 3.655547 3.434486 3.434731 4.052537 4.964466 22 H 4.651912 4.427962 4.428186 4.930493 5.814643 23 H 3.676778 2.817677 2.818029 4.105150 5.346257 11 12 13 14 15 11 H 0.000000 12 H 2.499846 0.000000 13 H 1.762870 2.594579 0.000000 14 H 2.892864 4.217041 2.273810 0.000000 15 C 3.293941 3.637693 4.182409 3.782874 0.000000 16 H 3.460309 4.424539 4.471410 3.682373 1.073225 17 C 2.758781 2.536045 3.782869 4.182292 1.399386 18 H 2.329449 2.414266 3.682548 4.471199 2.260596 19 O 4.007344 2.910743 4.804192 5.326875 2.291426 20 O 4.631229 4.448472 5.326808 4.804277 1.411444 21 C 4.964739 4.052227 5.598832 5.598988 2.304716 22 H 5.814962 4.930206 6.605014 6.605123 3.063847 23 H 5.346418 4.104767 5.642870 5.643161 2.951395 16 17 18 19 20 16 H 0.000000 17 C 2.260613 0.000000 18 H 2.828752 1.073230 0.000000 19 O 3.293131 1.411455 2.063475 0.000000 20 O 2.063490 2.291438 3.293130 2.328500 0.000000 21 C 3.241340 2.304723 3.241327 1.453053 1.453061 22 H 3.844541 3.063879 3.844543 2.074590 2.074590 23 H 3.922010 2.951378 3.921990 2.083343 2.083342 21 22 23 21 C 0.000000 22 H 1.097152 0.000000 23 H 1.097860 1.865071 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 0.600225 -0.703880 1.452573 2 6 0 0.600322 0.704077 1.452485 3 6 0 0.990627 1.356698 0.290884 4 6 0 2.081031 0.771175 -0.574312 5 6 0 2.081038 -0.771392 -0.574069 6 6 0 0.990413 -1.356655 0.291018 7 1 0 0.138410 -1.249234 2.270337 8 1 0 0.138640 1.249594 2.270217 9 1 0 0.836237 2.430068 0.188724 10 1 0 2.018379 1.156722 -1.608714 11 1 0 2.018704 -1.157268 -1.608363 12 1 0 0.835920 -2.430017 0.188958 13 1 0 3.054514 -1.136944 -0.182041 14 1 0 3.054621 1.136866 -0.182712 15 6 0 -0.622502 0.699704 -0.955882 16 1 0 -0.295198 1.414401 -1.686561 17 6 0 -0.622456 -0.699682 -0.955859 18 1 0 -0.295193 -1.414351 -1.686591 19 8 0 -1.749202 -1.164249 -0.243942 20 8 0 -1.749189 1.164251 -0.243881 21 6 0 -2.403872 -0.000015 0.328186 22 1 0 -3.449478 0.000005 -0.004154 23 1 0 -2.237382 -0.000039 1.413349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533463 1.0814695 0.9943221 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6081638111 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485118602 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 4.16D-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. 61 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.69D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 392 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 -19.16390 -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 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42537 -0.41044 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00593 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11332 0.12969 0.13654 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19399 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30903 0.31325 0.32775 0.36081 0.43472 Alpha virt. eigenvalues -- 0.46753 0.47745 0.49766 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72662 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81624 0.83723 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84877 0.86325 0.86489 0.88053 Alpha virt. eigenvalues -- 0.88422 0.89239 0.89326 0.90782 0.93824 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96255 0.98251 1.02986 Alpha virt. eigenvalues -- 1.06449 1.08627 1.12203 1.14493 1.14721 Alpha virt. eigenvalues -- 1.19662 1.22468 1.23179 1.24549 1.29740 Alpha virt. eigenvalues -- 1.34489 1.37465 1.43127 1.44011 1.46358 Alpha virt. eigenvalues -- 1.47636 1.48046 1.54389 1.58078 1.63309 Alpha virt. eigenvalues -- 1.65282 1.65749 1.71051 1.72674 1.75629 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85414 1.86718 1.89051 Alpha virt. eigenvalues -- 1.90426 1.93704 1.97110 1.98522 1.99432 Alpha virt. eigenvalues -- 2.01702 2.02780 2.02907 2.07052 2.09495 Alpha virt. eigenvalues -- 2.12024 2.15208 2.17240 2.19873 2.24161 Alpha virt. eigenvalues -- 2.24890 2.28817 2.29747 2.31931 2.32813 Alpha virt. eigenvalues -- 2.36714 2.40701 2.41053 2.44795 2.45851 Alpha virt. eigenvalues -- 2.46222 2.51504 2.54841 2.59471 2.63289 Alpha virt. eigenvalues -- 2.65853 2.68553 2.69544 2.70089 2.73518 Alpha virt. eigenvalues -- 2.75550 2.83975 2.85338 2.86960 2.93929 Alpha virt. eigenvalues -- 3.12532 3.13296 4.01600 4.11849 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28717 4.39000 4.42130 4.46475 Alpha virt. eigenvalues -- 4.52191 4.64573 4.89268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882680 0.551385 -0.040482 -0.029304 -0.024938 0.527952 2 C 0.551385 4.882609 0.527978 -0.024938 -0.029299 -0.040481 3 C -0.040482 0.527978 5.034196 0.365913 -0.038513 -0.023545 4 C -0.029304 -0.024938 0.365913 5.086063 0.334343 -0.038508 5 C -0.024938 -0.029299 -0.038513 0.334343 5.086080 0.365892 6 C 0.527952 -0.040481 -0.023545 -0.038508 0.365892 5.034211 7 H 0.368952 -0.050668 0.005936 -0.000131 0.005176 -0.050517 8 H -0.050671 0.368950 -0.050516 0.005176 -0.000132 0.005936 9 H 0.006847 -0.036893 0.361980 -0.051164 0.005494 0.000278 10 H 0.000771 0.004050 -0.039166 0.359012 -0.030676 0.002018 11 H 0.004051 0.000770 0.002021 -0.030678 0.359017 -0.039156 12 H -0.036894 0.006847 0.000279 0.005494 -0.051162 0.361979 13 H -0.006294 0.002367 0.002070 -0.035439 0.363284 -0.033027 14 H 0.002365 -0.006288 -0.033024 0.363286 -0.035439 0.002074 15 C -0.036083 -0.021699 0.159130 -0.025141 -0.012986 -0.012648 16 H 0.001387 0.000169 -0.034844 -0.002551 0.000143 0.002269 17 C -0.021707 -0.036073 -0.012649 -0.012984 -0.025158 0.159153 18 H 0.000171 0.001386 0.002269 0.000142 -0.002547 -0.034847 19 O 0.003096 0.002953 -0.000166 0.000257 0.000866 -0.032987 20 O 0.002956 0.003097 -0.032979 0.000865 0.000257 -0.000167 21 C -0.000110 -0.000111 0.000364 -0.000034 -0.000034 0.000364 22 H 0.000462 0.000462 -0.000134 0.000005 0.000005 -0.000134 23 H -0.000764 -0.000764 0.001403 -0.000039 -0.000039 0.001404 7 8 9 10 11 12 1 C 0.368952 -0.050671 0.006847 0.000771 0.004051 -0.036894 2 C -0.050668 0.368950 -0.036893 0.004050 0.000770 0.006847 3 C 0.005936 -0.050516 0.361980 -0.039166 0.002021 0.000279 4 C -0.000131 0.005176 -0.051164 0.359012 -0.030678 0.005494 5 C 0.005176 -0.000132 0.005494 -0.030676 0.359017 -0.051162 6 C -0.050517 0.005936 0.000278 0.002018 -0.039156 0.361979 7 H 0.612703 -0.007234 -0.000140 0.000015 -0.000175 -0.007364 8 H -0.007234 0.612706 -0.007364 -0.000175 0.000015 -0.000140 9 H -0.000140 -0.007364 0.607345 -0.001364 -0.000179 -0.000004 10 H 0.000015 -0.000175 -0.001364 0.627284 -0.012256 -0.000179 11 H -0.000175 0.000015 -0.000179 -0.012256 0.627262 -0.001367 12 H -0.007364 -0.000140 -0.000004 -0.000179 -0.001367 0.607344 13 H -0.000024 0.000005 -0.000119 0.004906 -0.042680 -0.000897 14 H 0.000005 -0.000024 -0.000898 -0.042685 0.004904 -0.000119 15 C 0.000524 0.000658 -0.014496 -0.006431 0.000641 0.001639 16 H 0.000013 -0.000176 -0.000545 0.008632 -0.000586 -0.000062 17 C 0.000658 0.000524 0.001638 0.000642 -0.006426 -0.014500 18 H -0.000176 0.000013 -0.000062 -0.000587 0.008627 -0.000546 19 O 0.000094 -0.000046 -0.000020 -0.000005 0.000186 0.001671 20 O -0.000046 0.000093 0.001670 0.000187 -0.000005 -0.000020 21 C -0.000235 -0.000235 -0.000118 -0.000011 -0.000011 -0.000118 22 H -0.000005 -0.000005 0.000001 0.000000 0.000000 0.000001 23 H 0.001129 0.001128 -0.000006 -0.000003 -0.000003 -0.000006 13 14 15 16 17 18 1 C -0.006294 0.002365 -0.036083 0.001387 -0.021707 0.000171 2 C 0.002367 -0.006288 -0.021699 0.000169 -0.036073 0.001386 3 C 0.002070 -0.033024 0.159130 -0.034844 -0.012649 0.002269 4 C -0.035439 0.363286 -0.025141 -0.002551 -0.012984 0.000142 5 C 0.363284 -0.035439 -0.012986 0.000143 -0.025158 -0.002547 6 C -0.033027 0.002074 -0.012648 0.002269 0.159153 -0.034847 7 H -0.000024 0.000005 0.000524 0.000013 0.000658 -0.000176 8 H 0.000005 -0.000024 0.000658 -0.000176 0.000524 0.000013 9 H -0.000119 -0.000898 -0.014496 -0.000545 0.001638 -0.000062 10 H 0.004906 -0.042685 -0.006431 0.008632 0.000642 -0.000587 11 H -0.042680 0.004904 0.000641 -0.000586 -0.006426 0.008627 12 H -0.000897 -0.000119 0.001639 -0.000062 -0.014500 -0.000546 13 H 0.608938 -0.011027 0.000493 0.000025 0.002911 -0.000344 14 H -0.011027 0.608938 0.002910 -0.000344 0.000493 0.000025 15 C 0.000493 0.002910 4.932006 0.367981 0.471458 -0.040670 16 H 0.000025 -0.000344 0.367981 0.562670 -0.040673 -0.001619 17 C 0.002911 0.000493 0.471458 -0.040673 4.932023 0.367980 18 H -0.000344 0.000025 -0.040670 -0.001619 0.367980 0.562680 19 O -0.000042 -0.000001 -0.036307 0.002058 0.226598 -0.034811 20 O -0.000001 -0.000042 0.226602 -0.034808 -0.036304 0.002058 21 C 0.000001 0.000001 -0.053338 0.005552 -0.053340 0.005552 22 H 0.000000 0.000000 0.004157 0.000066 0.004159 0.000066 23 H 0.000002 0.000002 0.003750 -0.000345 0.003748 -0.000345 19 20 21 22 23 1 C 0.003096 0.002956 -0.000110 0.000462 -0.000764 2 C 0.002953 0.003097 -0.000111 0.000462 -0.000764 3 C -0.000166 -0.032979 0.000364 -0.000134 0.001403 4 C 0.000257 0.000865 -0.000034 0.000005 -0.000039 5 C 0.000866 0.000257 -0.000034 0.000005 -0.000039 6 C -0.032987 -0.000167 0.000364 -0.000134 0.001404 7 H 0.000094 -0.000046 -0.000235 -0.000005 0.001129 8 H -0.000046 0.000093 -0.000235 -0.000005 0.001128 9 H -0.000020 0.001670 -0.000118 0.000001 -0.000006 10 H -0.000005 0.000187 -0.000011 0.000000 -0.000003 11 H 0.000186 -0.000005 -0.000011 0.000000 -0.000003 12 H 0.001671 -0.000020 -0.000118 0.000001 -0.000006 13 H -0.000042 -0.000001 0.000001 0.000000 0.000002 14 H -0.000001 -0.000042 0.000001 0.000000 0.000002 15 C -0.036307 0.226602 -0.053338 0.004157 0.003750 16 H 0.002058 -0.034808 0.005552 0.000066 -0.000345 17 C 0.226598 -0.036304 -0.053340 0.004159 0.003748 18 H -0.034811 0.002058 0.005552 0.000066 -0.000345 19 O 8.234608 -0.040874 0.250646 -0.037542 -0.044663 20 O -0.040874 8.234596 0.250634 -0.037541 -0.044662 21 C 0.250646 0.250634 4.669257 0.355663 0.361531 22 H -0.037542 -0.037541 0.355663 0.620081 -0.059680 23 H -0.044663 -0.044662 0.361531 -0.059680 0.626100 Mulliken charges: 1 1 C -0.105828 2 C -0.105808 3 C -0.157523 4 C -0.269645 5 C -0.269635 6 C -0.157516 7 H 0.121510 8 H 0.121511 9 H 0.128119 10 H 0.126022 11 H 0.126027 12 H 0.128123 13 H 0.144888 14 H 0.144887 15 C 0.087849 16 H 0.165587 17 C 0.087828 18 H 0.165582 19 O -0.495573 20 O -0.495568 21 C 0.208129 22 H 0.149912 23 H 0.151122 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015682 2 C 0.015702 3 C -0.029404 4 C 0.001264 5 C 0.001280 6 C -0.029394 15 C 0.253436 17 C 0.253411 19 O -0.495573 20 O -0.495568 21 C 0.509163 APT charges: 1 1 C -0.497401 2 C -0.497443 3 C -0.482110 4 C -0.945884 5 C -0.945923 6 C -0.482126 7 H 0.489230 8 H 0.489252 9 H 0.466487 10 H 0.407726 11 H 0.407814 12 H 0.466476 13 H 0.558117 14 H 0.558170 15 C -0.353719 16 H 0.483215 17 C -0.353747 18 H 0.483222 19 O -0.333019 20 O -0.332986 21 C -0.524151 22 H 0.634383 23 H 0.304418 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008172 2 C -0.008191 3 C -0.015623 4 C 0.020012 5 C 0.020008 6 C -0.015650 15 C 0.129496 17 C 0.129476 19 O -0.333019 20 O -0.332986 21 C 0.414649 Electronic spatial extent (au): = 1410.8673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4379 Y= 0.0000 Z= -0.6645 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6260 YY= -66.2822 ZZ= -62.7801 XY= -0.0001 XZ= -3.8734 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0632 YY= -1.7194 ZZ= 1.7827 XY= -0.0001 XZ= -3.8734 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3710 YYY= 0.0007 ZZZ= -3.1501 XYY= 4.3863 XXY= 0.0003 XXZ= 2.3025 XZZ= -9.7996 YZZ= 0.0002 YYZ= -2.9593 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6683 YYYY= -455.1783 ZZZZ= -374.2077 XXXY= -0.0001 XXXZ= -9.5874 YYYX= 0.0009 YYYZ= 0.0005 ZZZX= -10.5873 ZZZY= 0.0025 XXYY= -266.3730 XXZZ= -239.5820 YYZZ= -133.2997 XXYZ= -0.0015 YYXZ= -2.6226 ZZXY= -0.0008 N-N= 6.586081638111D+02 E-N=-2.482285308204D+03 KE= 4.957891091823D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.805 0.002 173.589 16.431 -0.004 165.688 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 -0.004971113 -0.015270562 0.013689350 2 6 -0.004980507 0.015265654 0.013693855 3 6 0.011032081 0.001663745 -0.018258963 4 6 -0.014049118 -0.008921929 -0.000108365 5 6 -0.014055724 0.008920035 -0.000100463 6 6 0.011026601 -0.001659329 -0.018265442 7 1 0.001479484 0.000387497 -0.000139594 8 1 0.001480910 -0.000387570 -0.000141143 9 1 -0.001655615 -0.000158999 0.003611721 10 1 0.000764347 -0.000225294 0.004954190 11 1 0.000766808 0.000222827 0.004953306 12 1 -0.001653043 0.000160766 0.003613203 13 1 0.005671460 -0.002517284 -0.003755142 14 1 0.005670505 0.002518529 -0.003750943 15 6 0.004280210 -0.014619714 0.020497128 16 1 0.000364579 0.003910696 -0.011778754 17 6 0.004283492 0.014620056 0.020496350 18 1 0.000361847 -0.003912762 -0.011777192 19 8 0.003998860 -0.018072504 -0.000471178 20 8 0.003991686 0.018075061 -0.000476303 21 6 -0.022870932 0.000000875 -0.021287464 22 1 0.000564028 0.000000935 0.007629651 23 1 0.008499156 -0.000000731 -0.002827808 ------------------------------------------------------------------- Cartesian Forces: Max 0.022870932 RMS 0.009298498 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015477979 RMS 0.003591524 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 0.00242 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07206 0.07279 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10979 0.11817 Eigenvalues --- 0.11896 0.12701 0.14578 0.18653 0.19123 Eigenvalues --- 0.23562 0.25504 0.25895 0.26152 0.28654 Eigenvalues --- 0.29815 0.29994 0.30414 0.31514 0.31910 Eigenvalues --- 0.32174 0.32740 0.33970 0.35272 0.35275 Eigenvalues --- 0.35974 0.36063 0.37420 0.38796 0.39133 Eigenvalues --- 0.41540 0.41725 0.43881 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D72 1 -0.55190 -0.55184 0.18633 -0.18631 -0.14234 D76 R18 D5 D11 D8 1 0.14234 0.13196 0.12183 -0.12182 0.12042 RFO step: Lambda0=4.224768260D-03 Lambda=-1.19713794D-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)= 0.03930729 RMS(Int)= 0.00049660 Iteration 2 RMS(Cart)= 0.00048872 RMS(Int)= 0.00016071 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66065 -0.01158 0.00000 0.00278 0.00249 2.66314 R2 2.62364 0.01191 0.00000 -0.00454 -0.00468 2.61896 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 2.62364 0.01190 0.00000 -0.00454 -0.00468 2.61896 R5 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.85366 0.00361 0.00000 0.00564 0.00560 2.85926 R7 2.05832 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R8 4.04783 0.00083 0.00000 0.18361 0.18374 4.23157 R9 2.91503 0.00338 0.00000 0.01877 0.01865 2.93368 R10 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07930 R11 2.10003 -0.00712 0.00000 -0.01744 -0.01744 2.08258 R12 2.85366 0.00362 0.00000 0.00565 0.00561 2.85926 R13 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R14 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R15 2.05832 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R16 4.04757 0.00083 0.00000 0.18363 0.18375 4.23132 R17 2.02810 0.00530 0.00000 0.00888 0.00888 2.03698 R18 2.64446 0.00246 0.00000 -0.02296 -0.02280 2.62166 R19 2.66724 -0.00892 0.00000 -0.03075 -0.03084 2.63640 R20 2.02811 0.00530 0.00000 0.00887 0.00887 2.03698 R21 2.66726 -0.00892 0.00000 -0.03075 -0.03083 2.63643 R22 2.74587 -0.01548 0.00000 -0.04366 -0.04346 2.70241 R23 2.74589 -0.01548 0.00000 -0.04366 -0.04346 2.70243 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07466 -0.00408 0.00000 -0.00195 -0.00195 2.07271 A1 2.06020 -0.00029 0.00000 0.00498 0.00482 2.06502 A2 2.09698 0.00015 0.00000 -0.00217 -0.00229 2.09470 A3 2.10992 -0.00011 0.00000 -0.00751 -0.00759 2.10233 A4 2.06024 -0.00029 0.00000 0.00497 0.00481 2.06505 A5 2.09698 0.00015 0.00000 -0.00217 -0.00228 2.09469 A6 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A7 2.09450 0.00006 0.00000 0.00586 0.00601 2.10051 A8 2.09653 -0.00076 0.00000 -0.00752 -0.00766 2.08887 A9 1.70227 0.00252 0.00000 0.00319 0.00320 1.70547 A10 2.01608 -0.00079 0.00000 0.00425 0.00424 2.02032 A11 1.66230 0.00102 0.00000 -0.01268 -0.01284 1.64946 A12 1.71218 0.00002 0.00000 0.00312 0.00331 1.71549 A13 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A14 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A15 1.87876 0.00169 0.00000 0.00319 0.00325 1.88200 A16 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A17 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A18 1.83855 -0.00054 0.00000 -0.00058 -0.00060 1.83794 A19 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A20 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A21 1.90604 0.00023 0.00000 -0.00331 -0.00317 1.90287 A22 1.93896 -0.00149 0.00000 -0.00834 -0.00827 1.93069 A23 1.87872 0.00169 0.00000 0.00319 0.00325 1.88197 A24 1.83856 -0.00054 0.00000 -0.00057 -0.00060 1.83796 A25 2.09443 0.00006 0.00000 0.00587 0.00601 2.10045 A26 2.09654 -0.00076 0.00000 -0.00752 -0.00767 2.08888 A27 1.70237 0.00252 0.00000 0.00317 0.00319 1.70556 A28 2.01605 -0.00079 0.00000 0.00427 0.00426 2.02031 A29 1.66240 0.00102 0.00000 -0.01268 -0.01284 1.64956 A30 1.71218 0.00002 0.00000 0.00311 0.00329 1.71547 A31 1.53314 0.00226 0.00000 0.00130 0.00046 1.53360 A32 1.88250 -0.00061 0.00000 -0.00884 -0.00862 1.87388 A33 1.77888 0.00558 0.00000 0.01673 0.01664 1.79553 A34 2.29954 -0.00319 0.00000 -0.03811 -0.03819 2.26135 A35 1.94734 0.00302 0.00000 0.03834 0.03846 1.98580 A36 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90476 A37 1.88258 -0.00061 0.00000 -0.00885 -0.00864 1.87395 A38 1.53328 0.00226 0.00000 0.00128 0.00045 1.53373 A39 1.77884 0.00558 0.00000 0.01672 0.01664 1.79547 A40 2.29950 -0.00319 0.00000 -0.03810 -0.03819 2.26131 A41 1.90617 -0.00306 0.00000 -0.00135 -0.00143 1.90474 A42 1.94730 0.00302 0.00000 0.03834 0.03847 1.98577 A43 1.86978 0.00120 0.00000 -0.00281 -0.00282 1.86696 A44 1.86977 0.00120 0.00000 -0.00281 -0.00281 1.86696 A45 1.85874 0.00363 0.00000 0.01215 0.01205 1.87079 A46 1.88612 0.00076 0.00000 0.01878 0.01839 1.90451 A47 1.89742 0.00171 0.00000 0.01534 0.01504 1.91246 A48 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A49 1.89741 0.00171 0.00000 0.01534 0.01503 1.91244 A50 2.03078 -0.00764 0.00000 -0.07376 -0.07368 1.95710 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 2.95170 -0.00154 0.00000 -0.02832 -0.02844 2.92326 D3 -2.95166 0.00154 0.00000 0.02833 0.02845 -2.92320 D4 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D5 0.61857 0.00355 0.00000 -0.01820 -0.01817 0.60040 D6 -2.95054 -0.00061 0.00000 -0.01020 -0.01015 -2.96069 D7 -1.13623 0.00078 0.00000 -0.00661 -0.00641 -1.14263 D8 -2.71446 0.00202 0.00000 -0.04610 -0.04611 -2.76057 D9 -0.00038 -0.00214 0.00000 -0.03809 -0.03809 -0.03847 D10 1.81393 -0.00074 0.00000 -0.03451 -0.03435 1.77958 D11 -0.61839 -0.00355 0.00000 0.01816 0.01812 -0.60026 D12 2.95050 0.00061 0.00000 0.01019 0.01014 2.96065 D13 1.13625 -0.00079 0.00000 0.00657 0.00637 1.14262 D14 2.71454 -0.00202 0.00000 0.04610 0.04611 2.76065 D15 0.00024 0.00214 0.00000 0.03814 0.03813 0.03838 D16 -1.81401 0.00074 0.00000 0.03451 0.03436 -1.77965 D17 0.58831 0.00301 0.00000 -0.01889 -0.01881 0.56949 D18 2.76296 0.00298 0.00000 -0.01345 -0.01349 2.74947 D19 -1.51571 0.00251 0.00000 -0.01672 -0.01673 -1.53244 D20 -2.96173 -0.00097 0.00000 -0.01409 -0.01397 -2.97569 D21 -0.78707 -0.00101 0.00000 -0.00864 -0.00864 -0.79571 D22 1.21745 -0.00147 0.00000 -0.01192 -0.01188 1.20556 D23 -1.18897 -0.00059 0.00000 -0.01617 -0.01597 -1.20494 D24 0.98569 -0.00062 0.00000 -0.01073 -0.01065 0.97504 D25 2.99021 -0.00109 0.00000 -0.01400 -0.01389 2.97632 D26 2.95421 0.00331 0.00000 0.04669 0.04664 3.00085 D27 -0.99944 0.00063 0.00000 0.00380 0.00369 -0.99575 D28 1.00642 -0.00050 0.00000 0.00648 0.00624 1.01266 D29 -1.21285 0.00406 0.00000 0.05064 0.05071 -1.16214 D30 1.11669 0.00138 0.00000 0.00774 0.00775 1.12444 D31 3.12254 0.00025 0.00000 0.01043 0.01031 3.13285 D32 0.82465 0.00347 0.00000 0.05294 0.05298 0.87763 D33 -3.12900 0.00079 0.00000 0.01004 0.01003 -3.11898 D34 -1.12314 -0.00034 0.00000 0.01273 0.01259 -1.11056 D35 0.00027 0.00000 0.00000 0.00000 0.00000 0.00026 D36 2.18140 -0.00176 0.00000 -0.00413 -0.00420 2.17720 D37 -2.08801 -0.00132 0.00000 -0.00157 -0.00161 -2.08962 D38 -2.18083 0.00176 0.00000 0.00411 0.00418 -2.17665 D39 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00029 D40 2.01408 0.00044 0.00000 0.00255 0.00258 2.01666 D41 2.08859 0.00132 0.00000 0.00156 0.00159 2.09019 D42 -2.01346 -0.00044 0.00000 -0.00257 -0.00260 -2.01606 D43 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00031 D44 -0.58875 -0.00301 0.00000 0.01892 0.01884 -0.56992 D45 2.96148 0.00097 0.00000 0.01408 0.01396 2.97544 D46 1.18868 0.00059 0.00000 0.01618 0.01598 1.20466 D47 -2.76343 -0.00298 0.00000 0.01348 0.01352 -2.74991 D48 0.78680 0.00101 0.00000 0.00864 0.00864 0.79544 D49 -0.98600 0.00062 0.00000 0.01074 0.01066 -0.97534 D50 1.51522 -0.00251 0.00000 0.01675 0.01676 1.53198 D51 -1.21773 0.00147 0.00000 0.01192 0.01188 -1.20585 D52 -2.99053 0.00109 0.00000 0.01402 0.01390 -2.97662 D53 0.99924 -0.00063 0.00000 -0.00379 -0.00368 0.99555 D54 -2.95438 -0.00332 0.00000 -0.04670 -0.04665 -3.00103 D55 -1.00661 0.00050 0.00000 -0.00648 -0.00624 -1.01285 D56 -1.11686 -0.00138 0.00000 -0.00774 -0.00775 -1.12460 D57 1.21271 -0.00406 0.00000 -0.05065 -0.05071 1.16200 D58 -3.12270 -0.00025 0.00000 -0.01043 -0.01031 -3.13301 D59 3.12884 -0.00079 0.00000 -0.01005 -0.01004 3.11880 D60 -0.82478 -0.00347 0.00000 -0.05296 -0.05300 -0.87778 D61 1.12300 0.00034 0.00000 -0.01274 -0.01260 1.11040 D62 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D63 -1.80775 -0.00091 0.00000 0.02780 0.02747 -1.78027 D64 1.92012 0.00473 0.00000 0.01441 0.01436 1.93448 D65 1.80773 0.00091 0.00000 -0.02777 -0.02744 1.78029 D66 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D67 -2.55546 0.00564 0.00000 -0.01335 -0.01308 -2.56854 D68 -1.91989 -0.00473 0.00000 -0.01443 -0.01438 -1.93427 D69 2.55542 -0.00564 0.00000 0.01338 0.01310 2.56852 D70 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00008 D71 -1.89185 -0.00059 0.00000 -0.01092 -0.01100 -1.90285 D72 2.77842 -0.00602 0.00000 -0.02785 -0.02794 2.75047 D73 0.09651 0.00019 0.00000 -0.01346 -0.01336 0.08315 D74 1.89175 0.00059 0.00000 0.01093 0.01101 1.90276 D75 -0.09667 -0.00019 0.00000 0.01348 0.01339 -0.08329 D76 -2.77838 0.00602 0.00000 0.02785 0.02794 -2.75045 D77 0.15283 0.00084 0.00000 -0.02009 -0.02010 0.13273 D78 2.17568 0.00393 0.00000 0.01700 0.01727 2.19296 D79 -1.88879 -0.00396 0.00000 -0.05223 -0.05245 -1.94124 D80 -0.15277 -0.00084 0.00000 0.02008 0.02009 -0.13268 D81 -2.17563 -0.00393 0.00000 -0.01701 -0.01728 -2.19291 D82 1.88886 0.00396 0.00000 0.05222 0.05244 1.94130 Item Value Threshold Converged? Maximum Force 0.015478 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190952 0.001800 NO RMS Displacement 0.039263 0.001200 NO Predicted change in Energy=-4.001144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656608 0.704535 1.485691 2 6 0 -0.656721 -0.704739 1.485608 3 6 0 -1.032296 -1.362071 0.324766 4 6 0 -2.098452 -0.776112 -0.574845 5 6 0 -2.098464 0.776326 -0.574606 6 6 0 -1.032084 1.362031 0.324905 7 1 0 -0.179713 1.248248 2.297221 8 1 0 -0.179955 -1.248622 2.297102 9 1 0 -0.880652 -2.437002 0.240659 10 1 0 -2.001156 -1.169232 -1.597922 11 1 0 -2.001473 1.169759 -1.597588 12 1 0 -0.880315 2.436952 0.240903 13 1 0 -3.076776 1.135542 -0.216279 14 1 0 -3.076866 -1.135459 -0.216931 15 6 0 0.672411 -0.693668 -0.964206 16 1 0 0.319970 -1.380267 -1.716723 17 6 0 0.672371 0.693652 -0.964186 18 1 0 0.319956 1.380221 -1.716747 19 8 0 1.789304 1.150963 -0.264369 20 8 0 1.789292 -1.150953 -0.264318 21 6 0 2.441662 0.000019 0.278598 22 1 0 3.493527 0.000007 -0.037639 23 1 0 2.338430 0.000034 1.370558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409275 0.000000 3 C 2.399948 1.385892 0.000000 4 C 2.918397 2.515781 1.513056 0.000000 5 C 2.515736 2.918332 2.553101 1.552438 0.000000 6 C 1.385896 2.399931 2.724103 2.553106 1.513056 7 H 1.087030 2.168043 3.381012 4.003544 3.485930 8 H 2.168043 1.087030 2.151619 3.485968 4.003473 9 H 3.386673 2.144942 1.088828 2.215094 3.531741 10 H 3.850647 3.395795 2.161622 1.100316 2.200418 11 H 3.395836 3.850741 3.323389 2.200414 1.100313 12 H 2.144949 3.386666 3.802987 3.531725 2.215090 13 H 2.989930 3.484211 3.272721 2.177179 1.102057 14 H 3.484559 2.990194 2.127218 1.102056 2.177182 15 C 3.118214 2.787167 2.239249 2.799300 3.160762 16 H 3.944054 3.415434 2.448803 2.741834 3.435716 17 C 2.787149 3.118249 2.965348 3.160578 2.799310 18 H 3.415528 3.944113 3.676483 3.435463 2.741884 19 O 3.040475 3.533990 3.824114 4.350248 3.918078 20 O 3.533807 3.040448 2.890147 3.918097 4.350325 21 C 3.398925 3.399049 3.731730 4.684376 4.684373 22 H 4.476664 4.476774 4.740219 5.671083 5.671100 23 H 3.078933 3.079102 3.782962 4.906416 4.906355 6 7 8 9 10 6 C 0.000000 7 H 2.151631 0.000000 8 H 3.381005 2.496870 0.000000 9 H 3.802984 4.278064 2.476324 0.000000 10 H 3.323200 4.932951 4.300499 2.498630 0.000000 11 H 2.161635 4.300525 4.933062 4.200490 2.338991 12 H 1.088827 2.476349 4.278073 4.873954 4.200253 13 H 2.127192 3.837104 4.515849 4.218391 2.894456 14 H 3.272947 4.516250 3.837350 2.593600 1.750837 15 C 2.965301 3.890252 3.416230 2.627340 2.788498 16 H 3.676479 4.823953 4.046980 2.527752 2.333726 17 C 2.239119 3.416197 3.890358 3.696556 3.319594 18 H 2.448813 4.047101 4.824075 4.454670 3.449839 19 O 2.889986 3.232373 4.024564 4.500801 4.639963 20 O 3.823929 4.024255 3.232390 3.006248 4.018250 21 C 3.731505 3.536174 3.536430 4.120471 4.962571 22 H 4.740011 4.527955 4.528196 5.014969 5.830365 23 H 3.782696 2.959355 2.959710 4.192649 5.386192 11 12 13 14 15 11 H 0.000000 12 H 2.498564 0.000000 13 H 1.750846 2.593670 0.000000 14 H 2.894256 4.218598 2.271001 0.000000 15 C 3.320119 3.696489 4.238138 3.848464 0.000000 16 H 3.450496 4.454677 4.485367 3.721264 1.077921 17 C 2.788785 2.627198 3.848472 4.238021 1.387320 18 H 2.333993 2.527790 3.721432 4.485141 2.234180 19 O 4.018435 3.005983 4.866342 5.376764 2.267132 20 O 4.640389 4.500568 5.376708 4.866413 1.395125 21 C 4.962843 4.120145 5.655747 5.655883 2.270685 22 H 5.830677 5.014657 6.670101 6.670195 3.049329 23 H 5.386363 4.192255 5.756030 5.756292 2.950926 16 17 18 19 20 16 H 0.000000 17 C 2.234197 0.000000 18 H 2.760487 1.077924 0.000000 19 O 3.267323 1.395140 2.078689 0.000000 20 O 2.078695 2.267133 3.267314 2.301916 0.000000 21 C 3.223053 2.270689 3.223041 1.430054 1.430064 22 H 3.846550 3.049353 3.846551 2.068933 2.068940 23 H 3.938364 2.950913 3.938350 2.073442 2.073438 21 22 23 21 C 0.000000 22 H 1.098375 0.000000 23 H 1.096829 1.821337 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 0.700148 -0.704533 1.465607 2 6 0 0.700264 0.704742 1.465517 3 6 0 1.042343 1.362069 0.294364 4 6 0 2.082214 0.776102 -0.635500 5 6 0 2.082226 -0.776336 -0.635257 6 6 0 1.042122 -1.362034 0.294517 7 1 0 0.246758 -1.248241 2.290503 8 1 0 0.247008 1.248629 2.290369 9 1 0 0.888350 2.437000 0.214644 10 1 0 1.955573 1.169219 -1.655361 11 1 0 1.955889 -1.169771 -1.655030 12 1 0 0.887998 -2.436954 0.214912 13 1 0 3.070426 -1.135555 -0.305179 14 1 0 3.070508 1.135446 -0.305839 15 6 0 -0.698690 0.693670 -0.945107 16 1 0 -0.368008 1.380264 -1.707440 17 6 0 -0.698656 -0.693650 -0.945084 18 1 0 -0.368006 -1.380223 -1.707455 19 8 0 -1.795027 -1.150954 -0.213470 20 8 0 -1.795004 1.150962 -0.213427 21 6 0 -2.431514 -0.000006 0.348008 22 1 0 -3.492030 0.000010 0.062116 23 1 0 -2.296958 -0.000019 1.436552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376487 1.0404791 0.9660032 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 653.9205756930 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Endo_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000002 -0.013852 0.000002 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) = -500.489120968 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 -0.002928789 -0.004716177 0.004934225 2 6 -0.002934160 0.004714643 0.004936798 3 6 0.004628083 0.000732459 -0.006810997 4 6 -0.004726906 -0.002882646 0.000217529 5 6 -0.004728885 0.002881891 0.000219912 6 6 0.004624722 -0.000730892 -0.006812356 7 1 0.000908690 0.000056724 -0.000292349 8 1 0.000909573 -0.000056781 -0.000292997 9 1 -0.000909328 -0.000173607 0.001928976 10 1 0.000432572 -0.000035935 0.001384882 11 1 0.000433811 0.000034985 0.001384483 12 1 -0.000908135 0.000174001 0.001929625 13 1 0.001481198 -0.000607406 -0.001114271 14 1 0.001481112 0.000608000 -0.001112750 15 6 0.000431256 -0.006638617 0.006967231 16 1 0.000161463 0.002435658 -0.004642668 17 6 0.000434268 0.006639347 0.006966378 18 1 0.000159584 -0.002436366 -0.004641699 19 8 0.001792777 -0.004434864 -0.000189474 20 8 0.001791329 0.004435522 -0.000190634 21 6 -0.005967775 0.000000012 -0.006589791 22 1 0.000466371 0.000000240 0.002492258 23 1 0.002967166 -0.000000191 -0.000672310 ------------------------------------------------------------------- Cartesian Forces: Max 0.006967231 RMS 0.003213321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003891930 RMS 0.001175975 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 --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07204 0.07279 0.07504 Eigenvalues --- 0.07639 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11813 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 --- 0.32136 0.32741 0.33971 0.35272 0.35275 Eigenvalues --- 0.35974 0.36065 0.37514 0.38796 0.39131 Eigenvalues --- 0.41538 0.41741 0.43862 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D72 1 -0.55906 -0.55900 0.17959 -0.17957 -0.14573 D76 R18 D5 D11 D8 1 0.14572 0.12720 0.11961 -0.11960 0.11607 RFO step: Lambda0=5.933103044D-04 Lambda=-2.37264046D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03507251 RMS(Int)= 0.00048831 Iteration 2 RMS(Cart)= 0.00053760 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 2.66314 -0.00350 0.00000 0.00358 0.00348 2.66662 R2 2.61896 0.00389 0.00000 -0.00452 -0.00457 2.61439 R3 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R4 2.61896 0.00389 0.00000 -0.00451 -0.00456 2.61439 R5 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R6 2.85926 0.00122 0.00000 0.00298 0.00297 2.86223 R7 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R8 4.23157 0.00085 0.00000 0.11068 0.11071 4.34228 R9 2.93368 0.00109 0.00000 0.01024 0.01022 2.94391 R10 2.07930 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R11 2.08258 -0.00188 0.00000 -0.00629 -0.00629 2.07629 R12 2.85926 0.00122 0.00000 0.00298 0.00297 2.86223 R13 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R14 2.08259 -0.00188 0.00000 -0.00629 -0.00629 2.07629 R15 2.05758 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R16 4.23132 0.00085 0.00000 0.11084 0.11088 4.34220 R17 2.03698 0.00164 0.00000 0.00461 0.00461 2.04158 R18 2.62166 0.00190 0.00000 -0.01000 -0.00993 2.61172 R19 2.63640 -0.00146 0.00000 -0.01138 -0.01140 2.62500 R20 2.03698 0.00164 0.00000 0.00460 0.00460 2.04158 R21 2.63643 -0.00146 0.00000 -0.01140 -0.01142 2.62501 R22 2.70241 -0.00360 0.00000 -0.01189 -0.01185 2.69056 R23 2.70243 -0.00360 0.00000 -0.01191 -0.01186 2.69056 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07343 A1 2.06502 -0.00011 0.00000 0.00319 0.00313 2.06815 A2 2.09470 0.00005 0.00000 -0.00333 -0.00352 2.09117 A3 2.10233 -0.00008 0.00000 -0.00573 -0.00590 2.09644 A4 2.06505 -0.00011 0.00000 0.00317 0.00312 2.06816 A5 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A6 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09642 A7 2.10051 -0.00011 0.00000 0.00310 0.00316 2.10368 A8 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A9 1.70547 0.00112 0.00000 0.00243 0.00246 1.70793 A10 2.02032 -0.00020 0.00000 0.00405 0.00408 2.02440 A11 1.64946 0.00032 0.00000 -0.00912 -0.00920 1.64026 A12 1.71549 0.00007 0.00000 0.01328 0.01337 1.72886 A13 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96856 A14 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A15 1.88200 0.00060 0.00000 0.00300 0.00303 1.88503 A16 1.93630 0.00055 0.00000 0.00177 0.00178 1.93808 A17 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A18 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83822 A19 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96856 A20 1.93630 0.00055 0.00000 0.00177 0.00177 1.93808 A21 1.90287 0.00005 0.00000 0.00062 0.00066 1.90353 A22 1.93069 -0.00058 0.00000 -0.00581 -0.00578 1.92492 A23 1.88197 0.00060 0.00000 0.00301 0.00304 1.88500 A24 1.83796 -0.00014 0.00000 0.00029 0.00028 1.83823 A25 2.10045 -0.00011 0.00000 0.00313 0.00319 2.10364 A26 2.08888 -0.00032 0.00000 -0.00969 -0.00979 2.07909 A27 1.70556 0.00112 0.00000 0.00238 0.00241 1.70797 A28 2.02031 -0.00020 0.00000 0.00406 0.00410 2.02441 A29 1.64956 0.00032 0.00000 -0.00916 -0.00924 1.64032 A30 1.71547 0.00007 0.00000 0.01326 0.01335 1.72882 A31 1.53360 0.00095 0.00000 0.01028 0.00992 1.54352 A32 1.87388 -0.00034 0.00000 -0.00519 -0.00512 1.86876 A33 1.79553 0.00236 0.00000 0.01206 0.01206 1.80758 A34 2.26135 -0.00151 0.00000 -0.03793 -0.03789 2.22346 A35 1.98580 0.00117 0.00000 0.02802 0.02795 2.01376 A36 1.90476 -0.00104 0.00000 0.00227 0.00214 1.90690 A37 1.87395 -0.00034 0.00000 -0.00524 -0.00517 1.86878 A38 1.53373 0.00095 0.00000 0.01021 0.00984 1.54357 A39 1.79547 0.00236 0.00000 0.01205 0.01205 1.80752 A40 2.26131 -0.00151 0.00000 -0.03790 -0.03786 2.22345 A41 1.90474 -0.00104 0.00000 0.00229 0.00216 1.90691 A42 1.98577 0.00117 0.00000 0.02804 0.02798 2.01375 A43 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A44 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A45 1.87079 0.00096 0.00000 0.00815 0.00776 1.87854 A46 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A47 1.91246 0.00062 0.00000 0.00443 0.00447 1.91692 A48 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A49 1.91244 0.00062 0.00000 0.00444 0.00448 1.91691 A50 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 D1 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D2 2.92326 -0.00073 0.00000 -0.03063 -0.03069 2.89256 D3 -2.92320 0.00073 0.00000 0.03065 0.03071 -2.89249 D4 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D5 0.60040 0.00134 0.00000 -0.01207 -0.01206 0.58834 D6 -2.96069 -0.00040 0.00000 -0.01792 -0.01785 -2.97853 D7 -1.14263 0.00029 0.00000 -0.00346 -0.00338 -1.14601 D8 -2.76057 0.00062 0.00000 -0.04250 -0.04251 -2.80308 D9 -0.03847 -0.00112 0.00000 -0.04835 -0.04830 -0.08677 D10 1.77958 -0.00043 0.00000 -0.03389 -0.03383 1.74575 D11 -0.60026 -0.00134 0.00000 0.01198 0.01197 -0.58829 D12 2.96065 0.00040 0.00000 0.01794 0.01787 2.97851 D13 1.14262 -0.00029 0.00000 0.00343 0.00335 1.14597 D14 2.76065 -0.00062 0.00000 0.04247 0.04248 2.80314 D15 0.03838 0.00112 0.00000 0.04843 0.04838 0.08676 D16 -1.77965 0.00043 0.00000 0.03393 0.03387 -1.74579 D17 0.56949 0.00117 0.00000 -0.01221 -0.01219 0.55730 D18 2.74947 0.00111 0.00000 -0.01417 -0.01417 2.73531 D19 -1.53244 0.00098 0.00000 -0.01519 -0.01518 -1.54762 D20 -2.97569 -0.00053 0.00000 -0.02111 -0.02111 -2.99680 D21 -0.79571 -0.00059 0.00000 -0.02307 -0.02308 -0.81880 D22 1.20556 -0.00072 0.00000 -0.02409 -0.02410 1.18146 D23 -1.20494 -0.00033 0.00000 -0.01010 -0.01004 -1.21498 D24 0.97504 -0.00039 0.00000 -0.01205 -0.01202 0.96302 D25 2.97632 -0.00052 0.00000 -0.01307 -0.01303 2.96328 D26 3.00085 0.00161 0.00000 0.04061 0.04061 3.04146 D27 -0.99575 0.00028 0.00000 0.00275 0.00272 -0.99304 D28 1.01266 0.00004 0.00000 0.00869 0.00851 1.02118 D29 -1.16214 0.00176 0.00000 0.04233 0.04237 -1.11978 D30 1.12444 0.00043 0.00000 0.00447 0.00448 1.12892 D31 3.13285 0.00020 0.00000 0.01040 0.01028 -3.14005 D32 0.87763 0.00164 0.00000 0.04677 0.04678 0.92441 D33 -3.11898 0.00030 0.00000 0.00891 0.00889 -3.11008 D34 -1.11056 0.00007 0.00000 0.01485 0.01469 -1.09587 D35 0.00026 0.00000 0.00000 -0.00007 -0.00007 0.00020 D36 2.17720 -0.00068 0.00000 -0.00617 -0.00619 2.17101 D37 -2.08962 -0.00050 0.00000 -0.00445 -0.00446 -2.09407 D38 -2.17665 0.00068 0.00000 0.00603 0.00605 -2.17060 D39 0.00029 0.00000 0.00000 -0.00007 -0.00007 0.00022 D40 2.01666 0.00017 0.00000 0.00164 0.00166 2.01832 D41 2.09019 0.00050 0.00000 0.00431 0.00431 2.09450 D42 -2.01606 -0.00017 0.00000 -0.00179 -0.00181 -2.01787 D43 0.00031 0.00000 0.00000 -0.00008 -0.00008 0.00023 D44 -0.56992 -0.00117 0.00000 0.01234 0.01232 -0.55760 D45 2.97544 0.00053 0.00000 0.02114 0.02113 2.99657 D46 1.20466 0.00033 0.00000 0.01015 0.01010 1.21476 D47 -2.74991 -0.00111 0.00000 0.01430 0.01430 -2.73562 D48 0.79544 0.00059 0.00000 0.02309 0.02311 0.81855 D49 -0.97534 0.00039 0.00000 0.01211 0.01208 -0.96326 D50 1.53198 -0.00098 0.00000 0.01532 0.01531 1.54730 D51 -1.20585 0.00072 0.00000 0.02412 0.02413 -1.18172 D52 -2.97662 0.00052 0.00000 0.01313 0.01309 -2.96353 D53 0.99555 -0.00028 0.00000 -0.00272 -0.00269 0.99286 D54 -3.00103 -0.00161 0.00000 -0.04059 -0.04058 -3.04161 D55 -1.01285 -0.00004 0.00000 -0.00866 -0.00848 -1.02133 D56 -1.12460 -0.00043 0.00000 -0.00445 -0.00446 -1.12907 D57 1.16200 -0.00176 0.00000 -0.04231 -0.04236 1.11964 D58 -3.13301 -0.00020 0.00000 -0.01038 -0.01026 3.13992 D59 3.11880 -0.00031 0.00000 -0.00890 -0.00888 3.10992 D60 -0.87778 -0.00164 0.00000 -0.04676 -0.04677 -0.92456 D61 1.11040 -0.00007 0.00000 -0.01483 -0.01467 1.09572 D62 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00010 D63 -1.78027 -0.00026 0.00000 0.00937 0.00931 -1.77096 D64 1.93448 0.00208 0.00000 0.01242 0.01239 1.94687 D65 1.78029 0.00026 0.00000 -0.00927 -0.00922 1.77107 D66 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00001 D67 -2.56854 0.00234 0.00000 0.00318 0.00319 -2.56535 D68 -1.93427 -0.00208 0.00000 -0.01249 -0.01245 -1.94673 D69 2.56852 -0.00234 0.00000 -0.00310 -0.00312 2.56540 D70 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D71 -1.90285 -0.00032 0.00000 -0.03270 -0.03267 -1.93552 D72 2.75047 -0.00276 0.00000 -0.05686 -0.05712 2.69335 D73 0.08315 0.00001 0.00000 -0.03187 -0.03177 0.05138 D74 1.90276 0.00032 0.00000 0.03271 0.03269 1.93545 D75 -0.08329 -0.00001 0.00000 0.03194 0.03184 -0.05145 D76 -2.75045 0.00276 0.00000 0.05680 0.05706 -2.69339 D77 0.13273 0.00015 0.00000 -0.05045 -0.05044 0.08229 D78 2.19296 0.00124 0.00000 -0.02874 -0.02871 2.16425 D79 -1.94124 -0.00148 0.00000 -0.06287 -0.06285 -2.00409 D80 -0.13268 -0.00015 0.00000 0.05042 0.05042 -0.08226 D81 -2.19291 -0.00124 0.00000 0.02872 0.02868 -2.16422 D82 1.94130 0.00148 0.00000 0.06284 0.06282 2.00412 Item Value Threshold Converged? Maximum Force 0.003892 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217558 0.001800 NO RMS Displacement 0.035047 0.001200 NO Predicted change in Energy=-9.748350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705869 0.705458 1.509703 2 6 0 -0.705974 -0.705656 1.509621 3 6 0 -1.065659 -1.365637 0.348130 4 6 0 -2.110393 -0.778819 -0.578303 5 6 0 -2.110406 0.779028 -0.578090 6 6 0 -1.065502 1.365616 0.348296 7 1 0 -0.213168 1.246068 2.314407 8 1 0 -0.213377 -1.246432 2.314278 9 1 0 -0.923518 -2.443296 0.285285 10 1 0 -1.982081 -1.173052 -1.595333 11 1 0 -1.982324 1.173537 -1.595040 12 1 0 -0.923227 2.443262 0.285562 13 1 0 -3.095495 1.137853 -0.249385 14 1 0 -3.095549 -1.137754 -0.249922 15 6 0 0.701456 -0.691036 -0.956580 16 1 0 0.339125 -1.347140 -1.734667 17 6 0 0.701448 0.691028 -0.956569 18 1 0 0.339096 1.347134 -1.734644 19 8 0 1.813389 1.149175 -0.261388 20 8 0 1.813372 -1.149177 -0.261362 21 6 0 2.486497 0.000002 0.242082 22 1 0 3.529995 -0.000008 -0.105228 23 1 0 2.453556 0.000009 1.338797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411114 0.000000 3 C 2.401694 1.383478 0.000000 4 C 2.921563 2.517374 1.514629 0.000000 5 C 2.517343 2.921515 2.559095 1.557848 0.000000 6 C 1.383477 2.401687 2.731253 2.559098 1.514628 7 H 1.087457 2.167894 3.378460 4.008416 3.490584 8 H 2.167894 1.087457 2.146237 3.490609 4.008366 9 H 3.385443 2.136754 1.088807 2.219220 3.540832 10 H 3.846916 3.389344 2.157305 1.098287 2.204965 11 H 3.389375 3.846993 3.326197 2.204961 1.098285 12 H 2.136757 3.385440 3.812075 3.540824 2.219226 13 H 2.998611 3.493199 3.277914 2.179965 1.098728 14 H 3.493463 2.998795 2.128392 1.098727 2.179967 15 C 3.164382 2.839581 2.297836 2.838537 3.195452 16 H 3.978832 3.468305 2.512330 2.767725 3.443612 17 C 2.839585 3.164436 3.009115 3.195306 2.838576 18 H 3.468355 3.978866 3.697352 3.443370 2.767746 19 O 3.111319 3.595005 3.871009 4.383339 3.953919 20 O 3.594846 3.111302 2.950789 3.953928 4.383415 21 C 3.506527 3.506634 3.807102 4.734024 4.734034 22 H 4.587835 4.587931 4.815652 5.713521 5.713547 23 H 3.241733 3.241878 3.902728 5.011135 5.011095 6 7 8 9 10 6 C 0.000000 7 H 2.146243 0.000000 8 H 3.378460 2.492500 0.000000 9 H 3.812078 4.270052 2.460406 0.000000 10 H 3.326056 4.926182 4.291708 2.504156 0.000000 11 H 2.157316 4.291731 4.926275 4.211671 2.346590 12 H 1.088807 2.460421 4.270060 4.886558 4.211493 13 H 2.128372 3.859087 4.534731 4.222319 2.896817 14 H 3.278081 4.535032 3.859254 2.590097 1.746765 15 C 3.009097 3.910022 3.441496 2.693173 2.800306 16 H 3.697399 4.839913 4.087707 2.622218 2.331892 17 C 2.297794 3.441494 3.910127 3.742552 3.329286 18 H 2.512345 4.087790 4.839998 4.476791 3.429083 19 O 2.950691 3.278878 4.059651 4.549215 4.645185 20 O 3.870889 4.059391 3.278886 3.076384 4.023123 21 C 3.806952 3.624280 3.624488 4.195208 4.971956 22 H 4.815518 4.628025 4.628220 5.094696 5.829188 23 H 3.902531 3.100951 3.101244 4.299332 5.446106 11 12 13 14 15 11 H 0.000000 12 H 2.504107 0.000000 13 H 1.746771 2.590176 0.000000 14 H 2.896667 4.222488 2.275608 0.000000 15 C 3.329705 3.742504 4.273382 3.887952 0.000000 16 H 3.429641 4.476830 4.491978 3.747705 1.080359 17 C 2.800552 2.693099 3.887999 4.273287 1.382064 18 H 2.332084 2.622249 3.747827 4.491754 2.211521 19 O 4.023265 3.076180 4.908912 5.415520 2.259661 20 O 4.645536 4.549035 5.415499 4.908948 1.389093 21 C 4.972179 4.194953 5.717944 5.718024 2.258472 22 H 5.829443 5.094455 6.724033 6.724079 3.033637 23 H 5.446246 4.299006 5.882939 5.883120 2.969201 16 17 18 19 20 16 H 0.000000 17 C 2.211525 0.000000 18 H 2.694274 1.080359 0.000000 19 O 3.252014 1.389097 2.093613 0.000000 20 O 2.093614 2.259655 3.252017 2.298352 0.000000 21 C 3.214581 2.258469 3.214583 1.423782 1.423785 22 H 3.827726 3.033643 3.827744 2.071653 2.071656 23 H 3.966334 2.969191 3.966324 2.071470 2.071466 21 22 23 21 C 0.000000 22 H 1.099778 0.000000 23 H 1.097209 1.801091 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 0.771805 -0.705472 1.471820 2 6 0 0.771902 0.705642 1.471750 3 6 0 1.079805 1.365638 0.295479 4 6 0 2.082496 0.778834 -0.676309 5 6 0 2.082523 -0.779014 -0.676114 6 6 0 1.079664 -1.365615 0.295622 7 1 0 0.315219 -1.246092 2.297545 8 1 0 0.315415 1.246408 2.297434 9 1 0 0.935018 2.443297 0.239002 10 1 0 1.909278 1.173078 -1.686656 11 1 0 1.909540 -1.173512 -1.686400 12 1 0 0.934753 -2.443261 0.239237 13 1 0 3.081201 -1.137839 -0.391353 14 1 0 3.081225 1.137769 -0.391866 15 6 0 -0.743344 0.691045 -0.929716 16 1 0 -0.415822 1.347159 -1.723075 17 6 0 -0.743331 -0.691019 -0.929720 18 1 0 -0.415784 -1.347115 -1.723084 19 8 0 -1.823400 -1.149178 -0.185992 20 8 0 -1.823389 1.149174 -0.185942 21 6 0 -2.473559 -0.000012 0.346800 22 1 0 -3.531411 -0.000002 0.046034 23 1 0 -2.392091 -0.000032 1.440981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282005 1.0116754 0.9432122 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 650.1592089490 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Endo_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000007 -0.008548 -0.000003 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) = -500.490148953 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 -0.000393294 -0.000460496 0.000595398 2 6 -0.000394194 0.000459808 0.000594789 3 6 0.000537877 0.000003269 -0.000936376 4 6 -0.000502048 -0.000109581 0.000202884 5 6 -0.000502864 0.000109251 0.000203090 6 6 0.000537891 -0.000002367 -0.000937253 7 1 -0.000031435 -0.000000595 0.000052956 8 1 -0.000031168 0.000000580 0.000052917 9 1 -0.000220842 -0.000046440 0.000261625 10 1 0.000090496 0.000019502 0.000022738 11 1 0.000091107 -0.000019689 0.000022744 12 1 -0.000221244 0.000046557 0.000261967 13 1 -0.000050179 0.000022086 -0.000075625 14 1 -0.000050085 -0.000021849 -0.000074928 15 6 -0.000667921 -0.001227513 0.000490186 16 1 0.000239971 0.000255445 -0.000524947 17 6 -0.000669337 0.001227593 0.000491342 18 1 0.000240024 -0.000255474 -0.000525264 19 8 0.000625137 -0.000156922 0.000094432 20 8 0.000623778 0.000156495 0.000094338 21 6 0.000493058 0.000000298 0.000082028 22 1 0.000063521 0.000000038 -0.000240733 23 1 0.000191750 0.000000005 -0.000208308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227593 RMS 0.000400993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852467 RMS 0.000235849 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 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05192 0.05464 0.07200 0.07242 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09511 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12690 0.14570 0.18643 0.19024 Eigenvalues --- 0.23549 0.25511 0.25893 0.26126 0.28658 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32084 0.32739 0.33968 0.35272 0.35274 Eigenvalues --- 0.35974 0.36064 0.37505 0.38796 0.39117 Eigenvalues --- 0.41533 0.41735 0.43846 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D72 1 -0.56210 -0.56209 0.17461 -0.17458 -0.15434 D76 R18 D11 D5 D17 1 0.15431 0.12450 -0.11762 0.11762 0.11193 RFO step: Lambda0=7.376297121D-06 Lambda=-1.89516612D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395348 RMS(Int)= 0.00047431 Iteration 2 RMS(Cart)= 0.00056851 RMS(Int)= 0.00011866 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011866 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 2.61439 0.00051 0.00000 -0.00037 -0.00039 2.61401 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 2.61439 0.00051 0.00000 -0.00037 -0.00039 2.61401 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R6 2.86223 0.00019 0.00000 0.00064 0.00067 2.86290 R7 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R8 4.34228 0.00050 0.00000 0.02133 0.02133 4.36361 R9 2.94391 0.00000 0.00000 0.00065 0.00072 2.94462 R10 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 R11 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R12 2.86223 0.00019 0.00000 0.00064 0.00066 2.86290 R13 2.07546 -0.00002 0.00000 0.00006 0.00006 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 4.34220 0.00050 0.00000 0.02140 0.02139 4.36359 R17 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R18 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R19 2.62500 0.00072 0.00000 0.00075 0.00076 2.62576 R20 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R21 2.62501 0.00072 0.00000 0.00074 0.00075 2.62576 R22 2.69056 0.00008 0.00000 -0.00001 -0.00003 2.69053 R23 2.69056 0.00008 0.00000 -0.00002 -0.00004 2.69053 R24 2.07828 0.00014 0.00000 0.00205 0.00205 2.08033 R25 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 A1 2.06815 0.00000 0.00000 0.00066 0.00068 2.06883 A2 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A3 2.09644 0.00003 0.00000 0.00034 0.00033 2.09677 A4 2.06816 0.00000 0.00000 0.00065 0.00067 2.06883 A5 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A6 2.09642 0.00003 0.00000 0.00035 0.00034 2.09677 A7 2.10368 -0.00013 0.00000 0.00021 0.00020 2.10388 A8 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A9 1.70793 0.00034 0.00000 -0.00024 -0.00021 1.70772 A10 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A11 1.64026 -0.00002 0.00000 -0.00098 -0.00102 1.63924 A12 1.72886 -0.00001 0.00000 0.00569 0.00570 1.73456 A13 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A14 1.92490 -0.00007 0.00000 -0.00135 -0.00135 1.92355 A15 1.88503 0.00007 0.00000 0.00080 0.00081 1.88584 A16 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93702 A17 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A18 1.83822 0.00000 0.00000 -0.00003 -0.00003 1.83820 A19 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A20 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93702 A21 1.90353 -0.00002 0.00000 0.00128 0.00127 1.90480 A22 1.92492 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A23 1.88500 0.00007 0.00000 0.00084 0.00084 1.88584 A24 1.83823 0.00000 0.00000 -0.00004 -0.00004 1.83820 A25 2.10364 -0.00013 0.00000 0.00025 0.00025 2.10388 A26 2.07909 -0.00001 0.00000 -0.00177 -0.00180 2.07729 A27 1.70797 0.00034 0.00000 -0.00027 -0.00024 1.70772 A28 2.02441 0.00000 0.00000 -0.00024 -0.00021 2.02420 A29 1.64032 -0.00002 0.00000 -0.00104 -0.00109 1.63924 A30 1.72882 -0.00001 0.00000 0.00572 0.00573 1.73455 A31 1.54352 -0.00001 0.00000 0.00365 0.00362 1.54713 A32 1.86876 -0.00012 0.00000 -0.00115 -0.00114 1.86762 A33 1.80758 0.00078 0.00000 0.00151 0.00164 1.80922 A34 2.22346 -0.00006 0.00000 -0.00601 -0.00595 2.21751 A35 2.01376 0.00004 0.00000 0.00358 0.00368 2.01744 A36 1.90690 -0.00029 0.00000 0.00030 0.00008 1.90699 A37 1.86878 -0.00012 0.00000 -0.00116 -0.00116 1.86762 A38 1.54357 -0.00001 0.00000 0.00361 0.00357 1.54714 A39 1.80752 0.00078 0.00000 0.00156 0.00168 1.80920 A40 2.22345 -0.00006 0.00000 -0.00600 -0.00594 2.21751 A41 1.90691 -0.00029 0.00000 0.00029 0.00008 1.90699 A42 2.01375 0.00004 0.00000 0.00359 0.00369 2.01744 A43 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A44 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A45 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A47 1.91692 0.00009 0.00000 -0.00180 -0.00164 1.91528 A48 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A49 1.91691 0.00009 0.00000 -0.00179 -0.00163 1.91528 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D2 2.89256 -0.00002 0.00000 0.00243 0.00242 2.89498 D3 -2.89249 0.00002 0.00000 -0.00248 -0.00247 -2.89496 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 0.58834 0.00023 0.00000 -0.00263 -0.00263 0.58571 D6 -2.97853 -0.00011 0.00000 -0.00736 -0.00734 -2.98587 D7 -1.14601 0.00008 0.00000 -0.00129 -0.00125 -1.14726 D8 -2.80308 0.00020 0.00000 -0.00029 -0.00030 -2.80339 D9 -0.08677 -0.00014 0.00000 -0.00502 -0.00501 -0.09178 D10 1.74575 0.00005 0.00000 0.00106 0.00108 1.74683 D11 -0.58829 -0.00023 0.00000 0.00258 0.00258 -0.58572 D12 2.97851 0.00011 0.00000 0.00738 0.00736 2.98587 D13 1.14597 -0.00008 0.00000 0.00132 0.00128 1.14725 D14 2.80314 -0.00020 0.00000 0.00023 0.00024 2.80337 D15 0.08676 0.00014 0.00000 0.00503 0.00502 0.09178 D16 -1.74579 -0.00005 0.00000 -0.00104 -0.00106 -1.74685 D17 0.55730 0.00022 0.00000 -0.00239 -0.00240 0.55490 D18 2.73531 0.00020 0.00000 -0.00451 -0.00451 2.73080 D19 -1.54762 0.00020 0.00000 -0.00481 -0.00480 -1.55242 D20 -2.99680 -0.00011 0.00000 -0.00741 -0.00742 -3.00422 D21 -0.81880 -0.00014 0.00000 -0.00953 -0.00953 -0.82833 D22 1.18146 -0.00013 0.00000 -0.00983 -0.00983 1.17164 D23 -1.21498 -0.00014 0.00000 -0.00155 -0.00156 -1.21654 D24 0.96302 -0.00016 0.00000 -0.00366 -0.00367 0.95935 D25 2.96328 -0.00016 0.00000 -0.00396 -0.00397 2.95932 D26 3.04146 0.00020 0.00000 0.00557 0.00555 3.04700 D27 -0.99304 0.00011 0.00000 0.00026 0.00030 -0.99273 D28 1.02118 0.00009 0.00000 0.00081 0.00067 1.02185 D29 -1.11978 0.00012 0.00000 0.00554 0.00551 -1.11427 D30 1.12892 0.00003 0.00000 0.00023 0.00026 1.12918 D31 -3.14005 0.00001 0.00000 0.00078 0.00063 -3.13943 D32 0.92441 0.00012 0.00000 0.00600 0.00600 0.93040 D33 -3.11008 0.00003 0.00000 0.00070 0.00075 -3.10933 D34 -1.09587 0.00001 0.00000 0.00124 0.00112 -1.09475 D35 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D36 2.17101 -0.00007 0.00000 -0.00251 -0.00250 2.16851 D37 -2.09407 -0.00007 0.00000 -0.00240 -0.00239 -2.09647 D38 -2.17060 0.00007 0.00000 0.00208 0.00208 -2.16851 D39 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D40 2.01832 0.00000 0.00000 -0.00012 -0.00012 2.01820 D41 2.09450 0.00007 0.00000 0.00197 0.00196 2.09646 D42 -2.01787 0.00000 0.00000 -0.00034 -0.00034 -2.01821 D43 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D44 -0.55760 -0.00022 0.00000 0.00270 0.00270 -0.55490 D45 2.99657 0.00011 0.00000 0.00764 0.00765 3.00421 D46 1.21476 0.00014 0.00000 0.00178 0.00179 1.21655 D47 -2.73562 -0.00020 0.00000 0.00482 0.00482 -2.73079 D48 0.81855 0.00014 0.00000 0.00977 0.00977 0.82832 D49 -0.96326 0.00016 0.00000 0.00391 0.00392 -0.95934 D50 1.54730 -0.00020 0.00000 0.00513 0.00513 1.55243 D51 -1.18172 0.00014 0.00000 0.01007 0.01008 -1.17164 D52 -2.96353 0.00016 0.00000 0.00421 0.00422 -2.95931 D53 0.99286 -0.00011 0.00000 -0.00011 -0.00015 0.99272 D54 -3.04161 -0.00020 0.00000 -0.00543 -0.00541 -3.04702 D55 -1.02133 -0.00009 0.00000 -0.00067 -0.00053 -1.02186 D56 -1.12907 -0.00003 0.00000 -0.00011 -0.00014 -1.12920 D57 1.11964 -0.00012 0.00000 -0.00542 -0.00540 1.11425 D58 3.13992 -0.00001 0.00000 -0.00067 -0.00051 3.13941 D59 3.10992 -0.00003 0.00000 -0.00055 -0.00061 3.10931 D60 -0.92456 -0.00012 0.00000 -0.00587 -0.00587 -0.93042 D61 1.09572 -0.00001 0.00000 -0.00111 -0.00098 1.09474 D62 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 D63 -1.77096 0.00014 0.00000 -0.00114 -0.00113 -1.77209 D64 1.94687 0.00071 0.00000 0.00127 0.00132 1.94818 D65 1.77107 -0.00014 0.00000 0.00103 0.00102 1.77209 D66 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D67 -2.56535 0.00058 0.00000 0.00239 0.00243 -2.56292 D68 -1.94673 -0.00071 0.00000 -0.00141 -0.00146 -1.94818 D69 2.56540 -0.00058 0.00000 -0.00246 -0.00250 2.56291 D70 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D71 -1.93552 -0.00019 0.00000 -0.04144 -0.04142 -1.97694 D72 2.69335 -0.00058 0.00000 -0.04737 -0.04742 2.64593 D73 0.05138 -0.00006 0.00000 -0.04188 -0.04188 0.00950 D74 1.93545 0.00019 0.00000 0.04152 0.04150 1.97695 D75 -0.05145 0.00006 0.00000 0.04196 0.04196 -0.00949 D76 -2.69339 0.00058 0.00000 0.04742 0.04747 -2.64592 D77 0.08229 -0.00009 0.00000 -0.06711 -0.06710 0.01519 D78 2.16425 -0.00022 0.00000 -0.06455 -0.06464 2.09961 D79 -2.00409 -0.00016 0.00000 -0.06483 -0.06473 -2.06883 D80 -0.08226 0.00009 0.00000 0.06708 0.06707 -0.01520 D81 -2.16422 0.00022 0.00000 0.06452 0.06461 -2.09961 D82 2.00412 0.00016 0.00000 0.06480 0.06470 2.06882 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178860 0.001800 NO RMS Displacement 0.023911 0.001200 NO Predicted change in Energy=-9.482189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729001 0.705656 1.517934 2 6 0 -0.729036 -0.705834 1.517844 3 6 0 -1.079262 -1.366541 0.354121 4 6 0 -2.114522 -0.779031 -0.583022 5 6 0 -2.114486 0.779195 -0.582922 6 6 0 -1.079201 1.366531 0.354299 7 1 0 -0.244604 1.245835 2.327959 8 1 0 -0.244676 -1.246143 2.327804 9 1 0 -0.942122 -2.445261 0.297409 10 1 0 -1.973473 -1.172272 -1.598780 11 1 0 -1.973415 1.172560 -1.598629 12 1 0 -0.942003 2.445251 0.297725 13 1 0 -3.103252 1.139417 -0.266803 14 1 0 -3.103302 -1.139251 -0.266946 15 6 0 0.708435 -0.691111 -0.942019 16 1 0 0.351934 -1.342330 -1.727515 17 6 0 0.708455 0.691201 -0.941936 18 1 0 0.351977 1.342525 -1.727355 19 8 0 1.815567 1.149529 -0.238424 20 8 0 1.815542 -1.149554 -0.238572 21 6 0 2.517543 -0.000051 0.222887 22 1 0 3.540086 -0.000037 -0.184924 23 1 0 2.548205 -0.000121 1.319515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402320 1.383272 0.000000 4 C 2.921983 2.517651 1.514981 0.000000 5 C 2.517652 2.921985 2.560063 1.558226 0.000000 6 C 1.383272 2.402321 2.733072 2.560058 1.514979 7 H 1.087462 2.167942 3.378934 4.008801 3.491051 8 H 2.167944 1.087462 2.146265 3.491049 4.008804 9 H 3.385761 2.135526 1.088881 2.219460 3.542109 10 H 3.845677 3.388146 2.156659 1.098316 2.204558 11 H 3.388146 3.845679 3.325624 2.204559 1.098316 12 H 2.135526 3.385761 3.814679 3.542106 2.219459 13 H 3.001751 3.496687 3.280535 2.181291 1.098794 14 H 3.496682 3.001743 2.129348 1.098794 2.181291 15 C 3.173097 2.849117 2.309122 2.847050 3.203066 16 H 3.986930 3.479365 2.526286 2.776792 3.448796 17 C 2.849113 3.173107 3.018277 3.203061 2.847040 18 H 3.479370 3.986939 3.704055 3.448785 2.776781 19 O 3.123562 3.605808 3.880947 4.391320 3.962467 20 O 3.605803 3.123582 2.962813 3.962491 4.391330 21 C 3.565840 3.565855 3.849873 4.765745 4.765737 22 H 4.650035 4.650051 4.847296 5.721879 5.721870 23 H 3.358208 3.358225 3.994697 5.095819 5.095811 6 7 8 9 10 6 C 0.000000 7 H 2.146265 0.000000 8 H 3.378938 2.491978 0.000000 9 H 3.814680 4.270112 2.459028 0.000000 10 H 3.325621 4.924988 4.290951 2.505937 0.000000 11 H 2.156657 4.290949 4.924991 4.212737 2.344832 12 H 1.088881 2.459027 4.270114 4.890512 4.212735 13 H 2.129351 3.862122 4.538099 4.223593 2.897321 14 H 3.280529 4.538097 3.862110 2.587443 1.746823 15 C 3.018273 3.918265 3.450829 2.708793 2.802762 16 H 3.704055 4.847817 4.100098 2.644117 2.335168 17 C 2.309114 3.450819 3.918285 3.754700 3.331173 18 H 2.526288 4.100101 4.847836 4.485720 3.427601 19 O 2.962784 3.292400 4.070549 4.562289 4.647381 20 O 3.880943 4.070525 3.292432 3.093678 4.025831 21 C 3.849855 3.689582 3.689617 4.237203 4.986160 22 H 4.847275 4.710696 4.710733 5.128543 5.811407 23 H 3.994677 3.220115 3.220155 4.382441 5.507808 11 12 13 14 15 11 H 0.000000 12 H 2.505935 0.000000 13 H 1.746823 2.587449 0.000000 14 H 2.897326 4.223591 2.278668 0.000000 15 C 3.331175 3.754687 4.282022 3.896908 0.000000 16 H 3.427614 4.485716 4.497896 3.756749 1.080825 17 C 2.802745 2.708775 3.896898 4.282016 1.382312 18 H 2.335146 2.644114 3.756737 4.497884 2.208957 19 O 4.025801 3.093630 4.918912 5.425366 2.260253 20 O 4.647383 4.562269 5.425379 4.918937 1.389495 21 C 4.986145 4.237164 5.755999 5.756007 2.259965 22 H 5.811388 5.128499 6.740846 6.740856 3.011482 23 H 5.507794 4.382402 5.979458 5.979465 2.996124 16 17 18 19 20 16 H 0.000000 17 C 2.208957 0.000000 18 H 2.684855 1.080825 0.000000 19 O 3.250996 1.389493 2.096726 0.000000 20 O 2.096727 2.260253 3.250993 2.299083 0.000000 21 C 3.208682 2.259965 3.208680 1.423767 1.423765 22 H 3.787565 3.011479 3.787559 2.073241 2.073239 23 H 3.988675 2.996125 3.988675 2.070175 2.070176 21 22 23 21 C 0.000000 22 H 1.100865 0.000000 23 H 1.097057 1.801990 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 0.795366 -0.705728 1.472224 2 6 0 0.795380 0.705762 1.472212 3 6 0 1.091971 1.366539 0.293718 4 6 0 2.083264 0.779098 -0.689856 5 6 0 2.083254 -0.779128 -0.689842 6 6 0 1.091953 -1.366533 0.293744 7 1 0 0.348555 -1.245960 2.303539 8 1 0 0.348588 1.246019 2.303521 9 1 0 0.952365 2.445260 0.243402 10 1 0 1.895871 1.172392 -1.698073 11 1 0 1.895851 -1.172440 -1.698051 12 1 0 0.952324 -2.445252 0.243448 13 1 0 3.085456 -1.139353 -0.419327 14 1 0 3.085470 1.139315 -0.419343 15 6 0 -0.753163 0.691154 -0.919287 16 1 0 -0.432993 1.342422 -1.720239 17 6 0 -0.753162 -0.691158 -0.919281 18 1 0 -0.432994 -1.342433 -1.720228 19 8 0 -1.826911 -1.149542 -0.165864 20 8 0 -1.826923 1.149541 -0.165883 21 6 0 -2.507054 0.000001 0.327154 22 1 0 -3.547189 -0.000007 -0.033432 23 1 0 -2.487495 0.000009 1.424038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294014 1.0021367 0.9342894 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 648.8484493965 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Endo_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000018 -0.002197 -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) = -500.490276676 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 -0.000114539 0.000066505 -0.000098788 2 6 -0.000113619 -0.000066404 -0.000098431 3 6 -0.000053932 -0.000022840 0.000090016 4 6 0.000069390 0.000079451 -0.000036008 5 6 0.000068690 -0.000080150 -0.000036019 6 6 -0.000052771 0.000023481 0.000090458 7 1 0.000005110 0.000016104 -0.000026496 8 1 0.000005525 -0.000015884 -0.000026728 9 1 0.000002656 0.000012758 -0.000034618 10 1 -0.000024715 0.000015141 0.000009587 11 1 -0.000024853 -0.000015294 0.000009787 12 1 0.000002468 -0.000012733 -0.000034567 13 1 0.000041905 -0.000015331 0.000016534 14 1 0.000041837 0.000015431 0.000016392 15 6 0.000092707 0.000198019 -0.000088096 16 1 -0.000047897 -0.000072413 0.000104717 17 6 0.000091457 -0.000198443 -0.000086921 18 1 -0.000048279 0.000072559 0.000104797 19 8 -0.000053560 -0.000159331 0.000187843 20 8 -0.000056010 0.000158921 0.000188132 21 6 0.000013113 0.000000475 0.000305883 22 1 -0.000007589 0.000000005 -0.000180832 23 1 0.000162905 -0.000000026 -0.000376643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376643 RMS 0.000099528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371543 RMS 0.000069835 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 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05189 0.05474 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09189 0.09505 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12685 0.14569 0.18640 0.19001 Eigenvalues --- 0.23519 0.25510 0.25893 0.26095 0.28657 Eigenvalues --- 0.29781 0.29951 0.30414 0.31514 0.31907 Eigenvalues --- 0.32072 0.32721 0.33949 0.35272 0.35274 Eigenvalues --- 0.35974 0.36064 0.37484 0.38796 0.39113 Eigenvalues --- 0.41531 0.41721 0.43837 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D72 1 -0.56186 -0.56185 0.17438 -0.17435 -0.15275 D76 R18 D11 D5 D17 1 0.15273 0.12460 -0.11760 0.11759 0.11188 RFO step: Lambda0=2.229908966D-07 Lambda=-1.56316722D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03937468 RMS(Int)= 0.00175495 Iteration 2 RMS(Cart)= 0.00211615 RMS(Int)= 0.00049731 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00049731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049731 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 2.61401 -0.00015 0.00000 0.00002 -0.00006 2.61394 R3 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R4 2.61401 -0.00015 0.00000 -0.00002 -0.00010 2.61390 R5 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R6 2.86290 -0.00005 0.00000 -0.00016 -0.00004 2.86286 R7 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R8 4.36361 0.00002 0.00000 -0.00262 -0.00266 4.36095 R9 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R10 2.07552 -0.00002 0.00000 0.00009 0.00009 2.07560 R11 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R12 2.86290 -0.00005 0.00000 -0.00012 0.00000 2.86289 R13 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07559 R14 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 R15 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R16 4.36359 0.00002 0.00000 -0.00339 -0.00342 4.36017 R17 2.04246 -0.00002 0.00000 0.00054 0.00054 2.04301 R18 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R19 2.62576 0.00005 0.00000 -0.00003 0.00001 2.62577 R20 2.04246 -0.00002 0.00000 0.00056 0.00056 2.04302 R21 2.62576 0.00005 0.00000 0.00008 0.00011 2.62588 R22 2.69053 -0.00012 0.00000 -0.00274 -0.00283 2.68770 R23 2.69053 -0.00011 0.00000 -0.00268 -0.00277 2.68775 R24 2.08033 0.00006 0.00000 0.00401 0.00401 2.08435 R25 2.07314 -0.00037 0.00000 -0.00252 -0.00252 2.07062 A1 2.06883 0.00000 0.00000 -0.00019 -0.00010 2.06873 A2 2.09070 0.00002 0.00000 0.00048 0.00043 2.09112 A3 2.09677 -0.00003 0.00000 0.00041 0.00037 2.09713 A4 2.06883 0.00000 0.00000 -0.00013 -0.00005 2.06878 A5 2.09070 0.00002 0.00000 0.00047 0.00041 2.09111 A6 2.09677 -0.00003 0.00000 0.00038 0.00034 2.09711 A7 2.10388 -0.00002 0.00000 0.00074 0.00071 2.10459 A8 2.07729 0.00002 0.00000 -0.00008 -0.00018 2.07710 A9 1.70772 0.00006 0.00000 -0.00305 -0.00293 1.70479 A10 2.02420 0.00000 0.00000 -0.00090 -0.00076 2.02344 A11 1.63924 -0.00007 0.00000 0.00207 0.00191 1.64114 A12 1.73456 0.00000 0.00000 0.00169 0.00172 1.73629 A13 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A14 1.92355 0.00002 0.00000 -0.00021 -0.00020 1.92335 A15 1.88584 -0.00003 0.00000 0.00006 0.00007 1.88591 A16 1.93702 -0.00001 0.00000 -0.00005 -0.00001 1.93702 A17 1.90481 0.00000 0.00000 0.00030 0.00029 1.90509 A18 1.83820 0.00001 0.00000 -0.00010 -0.00011 1.83809 A19 1.96898 0.00002 0.00000 0.00002 -0.00003 1.96895 A20 1.93702 -0.00001 0.00000 -0.00006 -0.00002 1.93700 A21 1.90480 0.00000 0.00000 0.00032 0.00030 1.90511 A22 1.92355 0.00002 0.00000 -0.00020 -0.00018 1.92336 A23 1.88584 -0.00003 0.00000 0.00001 0.00002 1.88586 A24 1.83820 0.00001 0.00000 -0.00007 -0.00008 1.83812 A25 2.10388 -0.00002 0.00000 0.00062 0.00059 2.10447 A26 2.07729 0.00002 0.00000 -0.00010 -0.00020 2.07709 A27 1.70772 0.00006 0.00000 -0.00287 -0.00275 1.70498 A28 2.02420 0.00000 0.00000 -0.00092 -0.00078 2.02342 A29 1.63924 -0.00007 0.00000 0.00226 0.00210 1.64133 A30 1.73455 0.00000 0.00000 0.00169 0.00172 1.73627 A31 1.54713 -0.00014 0.00000 -0.00112 -0.00123 1.54590 A32 1.86762 0.00000 0.00000 0.00000 0.00002 1.86764 A33 1.80922 0.00017 0.00000 -0.00681 -0.00628 1.80294 A34 2.21751 0.00009 0.00000 0.00092 0.00116 2.21867 A35 2.01744 -0.00004 0.00000 0.00409 0.00455 2.02199 A36 1.90699 -0.00006 0.00000 -0.00069 -0.00158 1.90541 A37 1.86762 0.00000 0.00000 0.00019 0.00022 1.86784 A38 1.54714 -0.00014 0.00000 -0.00087 -0.00098 1.54616 A39 1.80920 0.00018 0.00000 -0.00677 -0.00624 1.80296 A40 2.21751 0.00009 0.00000 0.00078 0.00102 2.21853 A41 1.90699 -0.00006 0.00000 -0.00075 -0.00164 1.90535 A42 2.01744 -0.00004 0.00000 0.00401 0.00447 2.02192 A43 1.86561 0.00011 0.00000 0.00171 -0.00172 1.86389 A44 1.86561 0.00011 0.00000 0.00170 -0.00173 1.86388 A45 1.87945 -0.00010 0.00000 0.00053 -0.00216 1.87728 A46 1.91551 -0.00001 0.00000 0.00207 0.00270 1.91821 A47 1.91528 0.00006 0.00000 -0.00196 -0.00125 1.91403 A48 1.91551 -0.00001 0.00000 0.00207 0.00270 1.91821 A49 1.91528 0.00006 0.00000 -0.00201 -0.00131 1.91398 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 D1 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D2 2.89498 -0.00002 0.00000 0.00320 0.00315 2.89813 D3 -2.89496 0.00002 0.00000 -0.00328 -0.00323 -2.89819 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 0.58571 0.00000 0.00000 -0.00087 -0.00086 0.58485 D6 -2.98587 0.00000 0.00000 -0.00213 -0.00207 -2.98794 D7 -1.14726 0.00004 0.00000 -0.00192 -0.00178 -1.14903 D8 -2.80339 -0.00002 0.00000 0.00237 0.00233 -2.80106 D9 -0.09178 -0.00001 0.00000 0.00111 0.00112 -0.09066 D10 1.74683 0.00003 0.00000 0.00132 0.00141 1.74824 D11 -0.58572 0.00000 0.00000 0.00114 0.00113 -0.58459 D12 2.98587 0.00000 0.00000 0.00198 0.00192 2.98779 D13 1.14725 -0.00004 0.00000 0.00187 0.00173 1.14898 D14 2.80337 0.00002 0.00000 -0.00215 -0.00211 2.80127 D15 0.09178 0.00001 0.00000 -0.00130 -0.00132 0.09047 D16 -1.74685 -0.00003 0.00000 -0.00141 -0.00150 -1.74835 D17 0.55490 0.00000 0.00000 -0.00118 -0.00121 0.55369 D18 2.73080 0.00001 0.00000 -0.00140 -0.00140 2.72940 D19 -1.55242 0.00001 0.00000 -0.00160 -0.00160 -1.55402 D20 -3.00422 0.00001 0.00000 -0.00182 -0.00186 -3.00608 D21 -0.82833 0.00002 0.00000 -0.00204 -0.00205 -0.83037 D22 1.17164 0.00002 0.00000 -0.00224 -0.00224 1.16940 D23 -1.21654 -0.00003 0.00000 0.00099 0.00093 -1.21561 D24 0.95935 -0.00002 0.00000 0.00077 0.00074 0.96009 D25 2.95932 -0.00001 0.00000 0.00057 0.00055 2.95986 D26 3.04700 -0.00001 0.00000 -0.00216 -0.00223 3.04478 D27 -0.99273 0.00003 0.00000 -0.00160 -0.00144 -0.99418 D28 1.02185 0.00005 0.00000 -0.00547 -0.00604 1.01580 D29 -1.11427 -0.00003 0.00000 -0.00148 -0.00160 -1.11587 D30 1.12918 0.00001 0.00000 -0.00092 -0.00082 1.12836 D31 -3.13943 0.00003 0.00000 -0.00479 -0.00541 3.13835 D32 0.93040 -0.00004 0.00000 -0.00168 -0.00167 0.92873 D33 -3.10933 0.00000 0.00000 -0.00112 -0.00089 -3.11022 D34 -1.09475 0.00002 0.00000 -0.00498 -0.00549 -1.10024 D35 0.00000 0.00000 0.00000 0.00036 0.00036 0.00036 D36 2.16851 0.00003 0.00000 0.00006 0.00007 2.16858 D37 -2.09647 0.00002 0.00000 0.00012 0.00014 -2.09633 D38 -2.16851 -0.00003 0.00000 0.00067 0.00066 -2.16786 D39 0.00000 0.00000 0.00000 0.00037 0.00037 0.00037 D40 2.01820 0.00000 0.00000 0.00043 0.00044 2.01864 D41 2.09646 -0.00002 0.00000 0.00064 0.00062 2.09709 D42 -2.01821 0.00000 0.00000 0.00035 0.00034 -2.01787 D43 0.00000 0.00000 0.00000 0.00041 0.00041 0.00040 D44 -0.55490 0.00000 0.00000 0.00058 0.00061 -0.55429 D45 3.00421 -0.00001 0.00000 0.00162 0.00166 3.00587 D46 1.21655 0.00003 0.00000 -0.00128 -0.00122 1.21533 D47 -2.73079 -0.00001 0.00000 0.00080 0.00080 -2.72999 D48 0.82832 -0.00002 0.00000 0.00185 0.00185 0.83018 D49 -0.95934 0.00002 0.00000 -0.00106 -0.00102 -0.96037 D50 1.55243 -0.00001 0.00000 0.00099 0.00098 1.55341 D51 -1.17164 -0.00002 0.00000 0.00203 0.00203 -1.16961 D52 -2.95931 0.00001 0.00000 -0.00087 -0.00084 -2.96015 D53 0.99272 -0.00003 0.00000 0.00138 0.00122 0.99394 D54 -3.04702 0.00001 0.00000 0.00193 0.00199 -3.04503 D55 -1.02186 -0.00005 0.00000 0.00522 0.00579 -1.01607 D56 -1.12920 -0.00001 0.00000 0.00075 0.00065 -1.12855 D57 1.11425 0.00003 0.00000 0.00130 0.00142 1.11566 D58 3.13941 -0.00003 0.00000 0.00459 0.00522 -3.13856 D59 3.10931 0.00000 0.00000 0.00093 0.00070 3.11001 D60 -0.93042 0.00004 0.00000 0.00148 0.00147 -0.92896 D61 1.09474 -0.00002 0.00000 0.00476 0.00527 1.10001 D62 0.00001 0.00000 0.00000 0.00013 0.00013 0.00014 D63 -1.77209 0.00014 0.00000 0.00078 0.00079 -1.77129 D64 1.94818 0.00018 0.00000 -0.00796 -0.00774 1.94044 D65 1.77209 -0.00014 0.00000 -0.00094 -0.00096 1.77114 D66 0.00000 0.00000 0.00000 -0.00030 -0.00029 -0.00030 D67 -2.56292 0.00003 0.00000 -0.00903 -0.00883 -2.57175 D68 -1.94818 -0.00018 0.00000 0.00834 0.00812 -1.94007 D69 2.56291 -0.00003 0.00000 0.00898 0.00878 2.57168 D70 -0.00001 0.00000 0.00000 0.00024 0.00025 0.00023 D71 -1.97694 -0.00013 0.00000 -0.08262 -0.08245 -2.05939 D72 2.64593 -0.00005 0.00000 -0.07908 -0.07916 2.56677 D73 0.00950 -0.00007 0.00000 -0.08623 -0.08613 -0.07663 D74 1.97695 0.00013 0.00000 0.08244 0.08228 2.05923 D75 -0.00949 0.00006 0.00000 0.08585 0.08574 0.07626 D76 -2.64592 0.00005 0.00000 0.07919 0.07927 -2.56665 D77 0.01519 -0.00010 0.00000 -0.13759 -0.13750 -0.12231 D78 2.09961 -0.00019 0.00000 -0.13361 -0.13399 1.96562 D79 -2.06883 -0.00016 0.00000 -0.13437 -0.13395 -2.20277 D80 -0.01520 0.00010 0.00000 0.13774 0.13765 0.12245 D81 -2.09961 0.00019 0.00000 0.13375 0.13413 -1.96548 D82 2.06882 0.00016 0.00000 0.13455 0.13413 2.20295 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300569 0.001800 NO RMS Displacement 0.039260 0.001200 NO Predicted change in Energy=-8.993737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758080 0.705523 1.524758 2 6 0 -0.758245 -0.705775 1.524682 3 6 0 -1.094292 -1.366374 0.356788 4 6 0 -2.116758 -0.778857 -0.594256 5 6 0 -2.116748 0.779055 -0.594008 6 6 0 -1.093924 1.366273 0.356867 7 1 0 -0.286390 1.245980 2.341823 8 1 0 -0.286671 -1.246417 2.341693 9 1 0 -0.958204 -2.445399 0.302524 10 1 0 -1.961630 -1.172008 -1.608043 11 1 0 -1.961988 1.172508 -1.607730 12 1 0 -0.957721 2.445291 0.302740 13 1 0 -3.109483 1.139517 -0.291210 14 1 0 -3.109628 -1.139389 -0.291971 15 6 0 0.712489 -0.691137 -0.910152 16 1 0 0.367869 -1.343574 -1.700322 17 6 0 0.712368 0.691163 -0.910090 18 1 0 0.367831 1.343499 -1.700391 19 8 0 1.803229 1.147483 -0.180260 20 8 0 1.803194 -1.147391 -0.180151 21 6 0 2.554126 0.000070 0.197165 22 1 0 3.526790 0.000035 -0.322940 23 1 0 2.707259 0.000089 1.282134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411298 0.000000 3 C 2.402071 1.383218 0.000000 4 C 2.922260 2.518093 1.514958 0.000000 5 C 2.518045 2.922173 2.559745 1.557912 0.000000 6 C 1.383239 2.402053 2.732647 2.559767 1.514977 7 H 1.087282 2.167883 3.378973 4.008836 3.491036 8 H 2.167875 1.087283 2.146273 3.491078 4.008748 9 H 3.385589 2.135402 1.088926 2.218969 3.541623 10 H 3.845529 3.388137 2.156529 1.098361 2.204308 11 H 3.388207 3.845640 3.325380 2.204293 1.098357 12 H 2.135411 3.385580 3.814494 3.541624 2.218973 13 H 3.002530 3.497268 3.280303 2.181169 1.098701 14 H 3.497710 3.002873 2.129317 1.098704 2.181161 15 C 3.168914 2.844590 2.307713 2.848179 3.204058 16 H 3.983427 3.474992 2.523912 2.777707 3.450044 17 C 2.844452 3.168951 3.017028 3.203851 2.848074 18 H 3.475093 3.983549 3.703134 3.449798 2.777735 19 O 3.108492 3.592011 3.873439 4.387309 3.958932 20 O 3.591675 3.108448 2.954942 3.958955 4.387301 21 C 3.637427 3.637626 3.899179 4.801065 4.801024 22 H 4.719302 4.719470 4.866569 5.703500 5.703496 23 H 3.544726 3.544967 4.144306 5.234380 5.234284 6 7 8 9 10 6 C 0.000000 7 H 2.146306 0.000000 8 H 3.378956 2.492397 0.000000 9 H 3.814475 4.270404 2.459009 0.000000 10 H 3.325155 4.924889 4.290856 2.505725 0.000000 11 H 2.156553 4.290920 4.925021 4.212589 2.344516 12 H 1.088926 2.459043 4.270404 4.890690 4.212336 13 H 2.129295 3.861872 4.537965 4.222812 2.897371 14 H 3.280609 4.538450 3.862218 2.586060 1.746713 15 C 3.016853 3.914783 3.446905 2.709102 2.805209 16 H 3.702990 4.844871 4.095821 2.642703 2.337630 17 C 2.307303 3.446777 3.914893 3.754899 3.332988 18 H 2.523798 4.095974 4.845047 4.486177 3.429677 19 O 2.954636 3.276753 4.056932 4.557126 4.646802 20 O 3.873008 4.056468 3.276743 3.089194 4.026585 21 C 3.898754 3.770991 3.771321 4.281108 5.002459 22 H 4.866184 4.815981 4.816264 5.146506 5.757424 23 H 4.143860 3.411322 3.411753 4.513941 5.614754 11 12 13 14 15 11 H 0.000000 12 H 2.505678 0.000000 13 H 1.746728 2.586098 0.000000 14 H 2.897096 4.223069 2.278906 0.000000 15 C 3.333559 3.754716 4.282739 3.897647 0.000000 16 H 3.430375 4.486083 4.499256 3.757409 1.081113 17 C 2.805454 2.708712 3.897509 4.282597 1.382300 18 H 2.337922 2.642644 3.757540 4.499010 2.209753 19 O 4.026805 3.088761 4.913971 5.420187 2.258978 20 O 4.647205 4.556666 5.420026 4.914101 1.389499 21 C 5.002753 4.280575 5.797699 5.797907 2.257331 22 H 5.757783 5.146027 6.733464 6.733593 2.956827 23 H 5.614957 4.513348 6.132552 6.132894 3.043521 16 17 18 19 20 16 H 0.000000 17 C 2.209819 0.000000 18 H 2.687073 1.081121 0.000000 19 O 3.252109 1.389553 2.099902 0.000000 20 O 2.099897 2.258981 3.252065 2.294874 0.000000 21 C 3.191482 2.257364 3.191458 1.422270 1.422298 22 H 3.698817 2.956920 3.698823 2.075489 2.075514 23 H 4.021594 3.043521 4.021583 2.066974 2.066959 21 22 23 21 C 0.000000 22 H 1.102989 0.000000 23 H 1.095722 1.802190 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 0.810571 -0.705419 1.470734 2 6 0 0.810794 0.705879 1.470524 3 6 0 1.099935 1.366359 0.290077 4 6 0 2.083558 0.778709 -0.701010 5 6 0 2.083490 -0.779202 -0.700622 6 6 0 1.099452 -1.366289 0.290416 7 1 0 0.371881 -1.245782 2.306042 8 1 0 0.372266 1.246615 2.305678 9 1 0 0.961835 2.445385 0.241197 10 1 0 1.888063 1.171778 -1.707825 11 1 0 1.888331 -1.172738 -1.707315 12 1 0 0.961148 -2.445305 0.241871 13 1 0 3.087516 -1.139684 -0.437700 14 1 0 3.087729 1.139221 -0.438672 15 6 0 -0.756055 0.691095 -0.903598 16 1 0 -0.443255 1.343446 -1.706965 17 6 0 -0.755992 -0.691205 -0.903415 18 1 0 -0.443337 -1.343627 -1.706794 19 8 0 -1.816840 -1.147410 -0.130540 20 8 0 -1.816701 1.147465 -0.130639 21 6 0 -2.552006 0.000072 0.276484 22 1 0 -3.544675 0.000107 -0.204340 23 1 0 -2.661665 0.000157 1.366705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399251 0.9975103 0.9284201 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 648.5644286999 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Endo_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 -0.000519 0.000027 Ang= 0.06 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) = -500.490423925 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -0.000106667 0.000188499 -0.000140242 2 6 -0.000108849 -0.000186447 -0.000134815 3 6 -0.000014717 -0.000051885 0.000139051 4 6 0.000203139 0.000072813 -0.000066210 5 6 0.000209988 -0.000070619 -0.000066500 6 6 -0.000023981 0.000048123 0.000145366 7 1 0.000134823 -0.000004612 -0.000062134 8 1 0.000133219 0.000004045 -0.000061495 9 1 0.000034543 0.000012369 -0.000011686 10 1 0.000007910 0.000021562 0.000006146 11 1 0.000008220 -0.000021179 0.000005382 12 1 0.000037366 -0.000013012 -0.000013368 13 1 0.000005438 0.000023791 0.000033156 14 1 0.000006125 -0.000024091 0.000033313 15 6 -0.000132342 -0.000040135 -0.000584266 16 1 -0.000192970 0.000017607 0.000080344 17 6 -0.000111061 0.000041199 -0.000595422 18 1 -0.000194675 -0.000017132 0.000083048 19 8 0.000170517 0.000470389 0.000787960 20 8 0.000188165 -0.000467028 0.000786788 21 6 0.000054806 -0.000004323 0.000166650 22 1 -0.000220685 -0.000000470 -0.000313886 23 1 -0.000088311 0.000000533 -0.000217179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787960 RMS 0.000212928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443012 RMS 0.000106514 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 -0.00006 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05189 0.05473 0.07200 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10038 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18990 Eigenvalues --- 0.23391 0.25508 0.25892 0.25957 0.28657 Eigenvalues --- 0.29609 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32029 0.32719 0.33947 0.35272 0.35273 Eigenvalues --- 0.35973 0.36064 0.37400 0.38795 0.39100 Eigenvalues --- 0.41528 0.41660 0.43835 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D72 1 -0.56176 -0.56173 0.17478 -0.17474 -0.15235 D76 R18 D11 D5 D17 1 0.15234 0.12436 -0.11765 0.11764 0.11194 RFO step: Lambda0=5.739285994D-09 Lambda=-4.49311109D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05898692 RMS(Int)= 0.03247089 Iteration 2 RMS(Cart)= 0.04397295 RMS(Int)= 0.00454464 Iteration 3 RMS(Cart)= 0.00269012 RMS(Int)= 0.00386011 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00386011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00019 0.00000 -0.00035 -0.00132 2.66565 R2 2.61394 -0.00016 0.00000 -0.00139 -0.00185 2.61209 R3 2.05466 0.00001 0.00000 -0.00083 -0.00083 2.05384 R4 2.61390 -0.00015 0.00000 -0.00101 -0.00147 2.61243 R5 2.05467 0.00001 0.00000 -0.00086 -0.00086 2.05381 R6 2.86286 -0.00010 0.00000 -0.00067 0.00021 2.86307 R7 2.05777 -0.00001 0.00000 0.00014 0.00014 2.05791 R8 4.36095 -0.00028 0.00000 -0.02364 -0.02402 4.33693 R9 2.94403 0.00002 0.00000 -0.00048 0.00180 2.94583 R10 2.07560 -0.00001 0.00000 0.00016 0.00016 2.07577 R11 2.07625 0.00001 0.00000 0.00010 0.00010 2.07635 R12 2.86289 -0.00010 0.00000 -0.00095 -0.00006 2.86283 R13 2.07559 -0.00001 0.00000 0.00020 0.00020 2.07579 R14 2.07624 0.00001 0.00000 0.00016 0.00016 2.07640 R15 2.05777 -0.00001 0.00000 0.00012 0.00012 2.05789 R16 4.36017 -0.00028 0.00000 -0.01716 -0.01755 4.34262 R17 2.04301 -0.00001 0.00000 0.00136 0.00136 2.04436 R18 2.61217 0.00020 0.00000 0.00170 0.00119 2.61336 R19 2.62577 0.00044 0.00000 0.00758 0.00787 2.63364 R20 2.04302 -0.00001 0.00000 0.00122 0.00122 2.04424 R21 2.62588 0.00043 0.00000 0.00670 0.00692 2.63280 R22 2.68770 0.00007 0.00000 -0.00469 -0.00536 2.68234 R23 2.68775 0.00007 0.00000 -0.00521 -0.00582 2.68193 R24 2.08435 -0.00005 0.00000 0.00944 0.00944 2.09378 R25 2.07062 -0.00023 0.00000 -0.00720 -0.00720 2.06341 A1 2.06873 0.00002 0.00000 0.00010 0.00073 2.06946 A2 2.09112 0.00001 0.00000 -0.00058 -0.00100 2.09013 A3 2.09713 -0.00003 0.00000 -0.00016 -0.00045 2.09668 A4 2.06878 0.00001 0.00000 -0.00030 0.00032 2.06910 A5 2.09111 0.00001 0.00000 -0.00047 -0.00088 2.09023 A6 2.09711 -0.00003 0.00000 0.00001 -0.00029 2.09682 A7 2.10459 -0.00001 0.00000 0.00277 0.00243 2.10701 A8 2.07710 0.00001 0.00000 -0.00087 -0.00158 2.07552 A9 1.70479 -0.00004 0.00000 -0.01060 -0.00979 1.69499 A10 2.02344 0.00004 0.00000 -0.00039 0.00071 2.02416 A11 1.64114 -0.00005 0.00000 0.00676 0.00553 1.64667 A12 1.73629 0.00000 0.00000 0.00070 0.00098 1.73727 A13 1.96894 0.00003 0.00000 -0.00016 -0.00045 1.96849 A14 1.92335 0.00000 0.00000 -0.00110 -0.00101 1.92234 A15 1.88591 -0.00004 0.00000 0.00061 0.00070 1.88661 A16 1.93702 -0.00001 0.00000 -0.00023 0.00002 1.93704 A17 1.90509 0.00000 0.00000 0.00087 0.00078 1.90587 A18 1.83809 0.00001 0.00000 0.00009 0.00005 1.83813 A19 1.96895 0.00003 0.00000 -0.00016 -0.00045 1.96850 A20 1.93700 -0.00001 0.00000 -0.00013 0.00013 1.93713 A21 1.90511 0.00000 0.00000 0.00074 0.00065 1.90575 A22 1.92336 0.00000 0.00000 -0.00111 -0.00102 1.92234 A23 1.88586 -0.00004 0.00000 0.00083 0.00092 1.88678 A24 1.83812 0.00001 0.00000 -0.00011 -0.00016 1.83796 A25 2.10447 -0.00001 0.00000 0.00351 0.00316 2.10763 A26 2.07709 0.00001 0.00000 -0.00066 -0.00138 2.07570 A27 1.70498 -0.00004 0.00000 -0.01210 -0.01130 1.69368 A28 2.02342 0.00003 0.00000 -0.00016 0.00094 2.02437 A29 1.64133 -0.00005 0.00000 0.00550 0.00426 1.64559 A30 1.73627 0.00000 0.00000 0.00068 0.00096 1.73723 A31 1.54590 -0.00002 0.00000 -0.00088 -0.00138 1.54452 A32 1.86764 0.00001 0.00000 0.00182 0.00208 1.86973 A33 1.80294 -0.00019 0.00000 -0.03027 -0.02585 1.77709 A34 2.21867 -0.00001 0.00000 0.00321 0.00462 2.22329 A35 2.02199 0.00006 0.00000 0.01796 0.02153 2.04352 A36 1.90541 0.00005 0.00000 -0.00557 -0.01252 1.89289 A37 1.86784 0.00001 0.00000 0.00016 0.00044 1.86828 A38 1.54616 -0.00002 0.00000 -0.00306 -0.00355 1.54261 A39 1.80296 -0.00019 0.00000 -0.03059 -0.02619 1.77677 A40 2.21853 -0.00001 0.00000 0.00439 0.00578 2.22431 A41 1.90535 0.00006 0.00000 -0.00500 -0.01202 1.89333 A42 2.02192 0.00006 0.00000 0.01861 0.02214 2.04406 A43 1.86389 -0.00027 0.00000 -0.01872 -0.04461 1.81928 A44 1.86388 -0.00027 0.00000 -0.01857 -0.04432 1.81955 A45 1.87728 0.00041 0.00000 -0.00745 -0.02881 1.84847 A46 1.91821 -0.00018 0.00000 0.00552 0.01002 1.92824 A47 1.91403 -0.00014 0.00000 -0.00621 -0.00023 1.91380 A48 1.91821 -0.00018 0.00000 0.00553 0.01003 1.92824 A49 1.91398 -0.00014 0.00000 -0.00572 0.00026 1.91424 A50 1.92162 0.00022 0.00000 0.00792 0.00761 1.92923 D1 -0.00005 0.00000 0.00000 0.00064 0.00064 0.00058 D2 2.89813 -0.00005 0.00000 -0.00287 -0.00325 2.89489 D3 -2.89819 0.00005 0.00000 0.00358 0.00396 -2.89423 D4 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00007 D5 0.58485 -0.00009 0.00000 -0.00633 -0.00629 0.57857 D6 -2.98794 0.00002 0.00000 0.00065 0.00111 -2.98683 D7 -1.14903 -0.00001 0.00000 -0.00615 -0.00503 -1.15406 D8 -2.80106 -0.00013 0.00000 -0.00935 -0.00969 -2.81075 D9 -0.09066 -0.00003 0.00000 -0.00237 -0.00230 -0.09296 D10 1.74824 -0.00005 0.00000 -0.00917 -0.00844 1.73981 D11 -0.58459 0.00009 0.00000 0.00435 0.00430 -0.58029 D12 2.98779 -0.00002 0.00000 0.00052 0.00005 2.98785 D13 1.14898 0.00001 0.00000 0.00643 0.00531 1.15429 D14 2.80127 0.00013 0.00000 0.00794 0.00828 2.80955 D15 0.09047 0.00003 0.00000 0.00411 0.00404 0.09451 D16 -1.74835 0.00005 0.00000 0.01002 0.00930 -1.73905 D17 0.55369 -0.00008 0.00000 -0.00321 -0.00344 0.55025 D18 2.72940 -0.00007 0.00000 -0.00448 -0.00452 2.72487 D19 -1.55402 -0.00007 0.00000 -0.00461 -0.00461 -1.55863 D20 -3.00608 0.00002 0.00000 0.00036 0.00012 -3.00595 D21 -0.83037 0.00003 0.00000 -0.00091 -0.00096 -0.83133 D22 1.16940 0.00003 0.00000 -0.00104 -0.00105 1.16835 D23 -1.21561 0.00000 0.00000 0.00456 0.00421 -1.21140 D24 0.96009 0.00001 0.00000 0.00329 0.00313 0.96322 D25 2.95986 0.00001 0.00000 0.00316 0.00304 2.96290 D26 3.04478 0.00002 0.00000 -0.00763 -0.00782 3.03696 D27 -0.99418 0.00000 0.00000 -0.00414 -0.00296 -0.99714 D28 1.01580 -0.00002 0.00000 -0.02324 -0.02745 0.98835 D29 -1.11587 0.00000 0.00000 -0.00519 -0.00588 -1.12174 D30 1.12836 -0.00002 0.00000 -0.00170 -0.00101 1.12735 D31 3.13835 -0.00004 0.00000 -0.02080 -0.02551 3.11284 D32 0.92873 0.00002 0.00000 -0.00396 -0.00373 0.92501 D33 -3.11022 0.00000 0.00000 -0.00047 0.00113 -3.10909 D34 -1.10024 -0.00002 0.00000 -0.01957 -0.02336 -1.12360 D35 0.00036 0.00000 0.00000 -0.00206 -0.00206 -0.00170 D36 2.16858 0.00002 0.00000 -0.00374 -0.00364 2.16494 D37 -2.09633 0.00003 0.00000 -0.00351 -0.00337 -2.09970 D38 -2.16786 -0.00002 0.00000 -0.00031 -0.00040 -2.16826 D39 0.00037 0.00000 0.00000 -0.00198 -0.00198 -0.00162 D40 2.01864 0.00001 0.00000 -0.00176 -0.00172 2.01693 D41 2.09709 -0.00003 0.00000 -0.00080 -0.00093 2.09616 D42 -2.01787 -0.00001 0.00000 -0.00247 -0.00252 -2.02039 D43 0.00040 0.00000 0.00000 -0.00225 -0.00225 -0.00184 D44 -0.55429 0.00008 0.00000 0.00679 0.00703 -0.54726 D45 3.00587 -0.00002 0.00000 0.00017 0.00041 3.00628 D46 1.21533 0.00001 0.00000 -0.00339 -0.00304 1.21229 D47 -2.72999 0.00007 0.00000 0.00792 0.00797 -2.72202 D48 0.83018 -0.00003 0.00000 0.00130 0.00135 0.83153 D49 -0.96037 -0.00001 0.00000 -0.00226 -0.00210 -0.96246 D50 1.55341 0.00007 0.00000 0.00818 0.00819 1.56160 D51 -1.16961 -0.00003 0.00000 0.00156 0.00157 -1.16804 D52 -2.96015 0.00000 0.00000 -0.00200 -0.00188 -2.96203 D53 0.99394 0.00000 0.00000 0.00565 0.00447 0.99840 D54 -3.04503 -0.00002 0.00000 0.00923 0.00941 -3.03562 D55 -1.01607 0.00002 0.00000 0.02493 0.02916 -0.98691 D56 -1.12855 0.00002 0.00000 0.00296 0.00226 -1.12629 D57 1.11566 0.00000 0.00000 0.00654 0.00721 1.12287 D58 -3.13856 0.00004 0.00000 0.02224 0.02696 -3.11160 D59 3.11001 -0.00001 0.00000 0.00178 0.00017 3.11018 D60 -0.92896 -0.00002 0.00000 0.00536 0.00512 -0.92384 D61 1.10001 0.00001 0.00000 0.02106 0.02487 1.12487 D62 0.00014 0.00000 0.00000 -0.00087 -0.00088 -0.00073 D63 -1.77129 0.00002 0.00000 0.00104 0.00081 -1.77048 D64 1.94044 -0.00019 0.00000 -0.03845 -0.03619 1.90426 D65 1.77114 -0.00002 0.00000 0.00096 0.00119 1.77232 D66 -0.00030 0.00000 0.00000 0.00288 0.00287 0.00258 D67 -2.57175 -0.00021 0.00000 -0.03661 -0.03413 -2.60587 D68 -1.94007 0.00019 0.00000 0.03578 0.03350 -1.90656 D69 2.57168 0.00021 0.00000 0.03770 0.03519 2.60687 D70 0.00023 0.00000 0.00000 -0.00179 -0.00181 -0.00158 D71 -2.05939 -0.00001 0.00000 -0.21887 -0.21551 -2.27490 D72 2.56677 0.00009 0.00000 -0.20754 -0.20624 2.36053 D73 -0.07663 -0.00007 0.00000 -0.23370 -0.23008 -0.30670 D74 2.05923 0.00001 0.00000 0.21989 0.21649 2.27572 D75 0.07626 0.00007 0.00000 0.23652 0.23286 0.30912 D76 -2.56665 -0.00009 0.00000 0.20608 0.20469 -2.36195 D77 -0.12231 -0.00015 0.00000 -0.37769 -0.37557 -0.49788 D78 1.96562 -0.00021 0.00000 -0.37232 -0.37507 1.59055 D79 -2.20277 -0.00014 0.00000 -0.36296 -0.35926 -2.56204 D80 0.12245 0.00014 0.00000 0.37663 0.37451 0.49696 D81 -1.96548 0.00021 0.00000 0.37126 0.37402 -1.59146 D82 2.20295 0.00014 0.00000 0.36158 0.35789 2.56083 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684185 0.001800 NO RMS Displacement 0.100206 0.001200 NO Predicted change in Energy=-4.767476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823034 0.705531 1.539312 2 6 0 -0.822353 -0.705070 1.539193 3 6 0 -1.122039 -1.365833 0.362452 4 6 0 -2.110852 -0.779398 -0.624351 5 6 0 -2.110935 0.779467 -0.624809 6 6 0 -1.123948 1.366552 0.363240 7 1 0 -0.373423 1.245076 2.368752 8 1 0 -0.372308 -1.244408 2.368515 9 1 0 -0.983121 -2.444865 0.314315 10 1 0 -1.918601 -1.173046 -1.631658 11 1 0 -1.917103 1.172644 -1.632012 12 1 0 -0.985157 2.445587 0.315083 13 1 0 -3.114436 1.140695 -0.360563 14 1 0 -3.113758 -1.140687 -0.358058 15 6 0 0.725225 -0.691424 -0.820690 16 1 0 0.415828 -1.348009 -1.622892 17 6 0 0.726343 0.691505 -0.820657 18 1 0 0.416207 1.349470 -1.621352 19 8 0 1.764437 1.132252 -0.002639 20 8 0 1.764379 -1.133447 -0.003947 21 6 0 2.608900 -0.000831 0.130755 22 1 0 3.385826 -0.000427 -0.659188 23 1 0 3.069314 -0.001169 1.120851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410600 0.000000 3 C 2.401032 1.382440 0.000000 4 C 2.923170 2.519261 1.515070 0.000000 5 C 2.519440 2.923560 2.560257 1.558866 0.000000 6 C 1.382260 2.401133 2.732386 2.560160 1.514944 7 H 1.086843 2.166281 3.376761 4.009466 3.492441 8 H 2.166331 1.086830 2.145024 3.492279 4.009849 9 H 3.383968 2.133790 1.089001 2.219605 3.542631 10 H 3.845045 3.387486 2.155957 1.098448 2.205232 11 H 3.387105 3.844585 3.324738 2.205309 1.098461 12 H 2.133733 3.384020 3.814172 3.542634 2.219624 13 H 3.008225 3.502794 3.282542 2.182550 1.098784 14 H 3.500850 3.006637 2.129970 1.098755 2.182614 15 C 3.149317 2.822098 2.295003 2.844226 3.200890 16 H 3.968796 3.456190 2.511363 2.775701 3.450632 17 C 2.823158 3.149250 3.008140 3.201838 2.845390 18 H 3.455456 3.967898 3.697911 3.451393 2.775689 19 O 3.042156 3.527674 3.834771 4.365638 3.940821 20 O 3.529617 3.042363 2.918846 3.940516 4.366094 21 C 3.776394 3.775335 3.979551 4.842769 4.843200 22 H 4.800655 4.799810 4.819640 5.551709 5.551919 23 H 3.978053 3.976878 4.472686 5.521366 5.521930 6 7 8 9 10 6 C 0.000000 7 H 2.144789 0.000000 8 H 3.376862 2.489484 0.000000 9 H 3.814331 4.267095 2.456405 0.000000 10 H 3.325756 4.923227 4.289230 2.505884 0.000000 11 H 2.155859 4.288858 4.922677 4.212705 2.345691 12 H 1.088990 2.456217 4.267110 4.890453 4.213743 13 H 2.130011 3.869522 4.544870 4.225423 2.898121 14 H 3.281138 4.542773 3.867882 2.587002 1.746856 15 C 3.009385 3.889678 3.417806 2.698377 2.807035 16 H 3.699253 4.824958 4.069793 2.629243 2.340993 17 C 2.298016 3.418809 3.889165 3.747965 3.336166 18 H 2.512165 4.068826 4.823794 4.483514 3.437225 19 O 2.920879 3.194788 3.979518 4.521648 4.640353 20 O 3.837610 3.982119 3.194733 3.061023 4.026829 21 C 3.982203 3.931306 3.929587 4.348519 4.997845 22 H 4.822038 4.985143 4.983778 5.100067 5.518847 23 H 4.475274 3.868181 3.866144 4.800456 5.816261 11 12 13 14 15 11 H 0.000000 12 H 2.506011 0.000000 13 H 1.746772 2.587098 0.000000 14 H 2.899386 4.224385 2.281383 0.000000 15 C 3.333901 3.749164 4.279180 3.892770 0.000000 16 H 3.434581 4.484404 4.499988 3.755099 1.081831 17 C 2.806707 2.701100 3.894233 4.279872 1.382930 18 H 2.340025 2.629653 3.754813 4.500827 2.214001 19 O 4.026193 3.063669 4.891992 5.393456 2.252768 20 O 4.639177 4.524513 5.394602 4.890979 1.393662 21 C 4.996909 4.351573 5.856710 5.855513 2.220450 22 H 5.517567 5.102713 6.606417 6.605715 2.753608 23 H 5.815535 4.803604 6.460434 6.458797 3.121023 16 17 18 19 20 16 H 0.000000 17 C 2.213508 0.000000 18 H 2.697479 1.081765 0.000000 19 O 3.255098 1.393216 2.117815 0.000000 20 O 2.117926 2.252772 3.255525 2.265700 0.000000 21 C 3.114439 2.220030 3.114658 1.419432 1.419219 22 H 3.400822 2.752760 3.400973 2.083967 2.083786 23 H 4.047603 3.120698 4.047577 2.061450 2.061572 21 22 23 21 C 0.000000 22 H 1.107982 0.000000 23 H 1.091912 1.807960 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 0.835876 -0.706760 1.462160 2 6 0 0.834565 0.703839 1.463533 3 6 0 1.108503 1.365963 0.281293 4 6 0 2.076059 0.781014 -0.727223 5 6 0 2.076826 -0.777850 -0.729316 6 6 0 1.111643 -1.366420 0.279179 7 1 0 0.404502 -1.247375 2.300539 8 1 0 0.402275 1.242106 2.302933 9 1 0 0.968099 2.444979 0.237294 10 1 0 1.861949 1.175617 -1.729736 11 1 0 1.861487 -1.170072 -1.732515 12 1 0 0.972325 -2.445470 0.232897 13 1 0 3.085954 -1.138883 -0.487156 14 1 0 3.084316 1.142494 -0.482249 15 6 0 -0.763554 0.691919 -0.862431 16 1 0 -0.471826 1.349480 -1.670433 17 6 0 -0.764056 -0.691010 -0.863822 18 1 0 -0.470971 -1.347999 -1.671710 19 8 0 -1.784066 -1.133090 -0.024064 20 8 0 -1.785044 1.132609 -0.023000 21 6 0 -2.625959 -0.000541 0.128702 22 1 0 -3.419744 -0.000488 -0.644298 23 1 0 -3.064907 -0.001445 1.128499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9695882 0.9967728 0.9246113 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 649.6374155448 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Endo_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000548 -0.000903 -0.000213 Ang= -0.12 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) = -500.489952233 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 -0.000248757 0.000139140 0.000378825 2 6 -0.000235441 -0.000157521 0.000314907 3 6 0.000022159 -0.000213627 -0.000206281 4 6 0.000225071 0.000435001 0.000000002 5 6 0.000172566 -0.000444084 0.000000596 6 6 0.000081168 0.000238368 -0.000266707 7 1 0.000133563 -0.000008559 -0.000039640 8 1 0.000142267 0.000010483 -0.000042106 9 1 -0.000103674 0.000021045 -0.000093956 10 1 0.000026881 0.000120703 0.000090547 11 1 0.000030575 -0.000121658 0.000093797 12 1 -0.000127916 -0.000015410 -0.000080938 13 1 0.000110471 -0.000011011 0.000084722 14 1 0.000104535 0.000012789 0.000087187 15 6 -0.002476842 -0.001534642 -0.000575476 16 1 0.000032381 -0.000022732 -0.000043935 17 6 -0.002709039 0.001527643 -0.000517528 18 1 0.000051393 0.000013066 -0.000066099 19 8 0.004760697 0.001881068 -0.001655269 20 8 0.004578098 -0.001905702 -0.001644421 21 6 -0.001614543 0.000040324 0.003235399 22 1 -0.002252487 0.000013001 0.000281397 23 1 -0.000703127 -0.000017684 0.000664974 ------------------------------------------------------------------- Cartesian Forces: Max 0.004760697 RMS 0.001176096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002401787 RMS 0.000551299 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 0.00285 0.00410 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02529 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09186 0.09357 Eigenvalues --- 0.09513 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12545 0.14558 0.18549 0.18960 Eigenvalues --- 0.22677 0.25205 0.25516 0.25889 0.28340 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31777 Eigenvalues --- 0.31909 0.32732 0.33952 0.35265 0.35271 Eigenvalues --- 0.35972 0.36063 0.36920 0.38792 0.39043 Eigenvalues --- 0.41430 0.41514 0.43832 Eigenvectors required to have negative eigenvalues: R8 R16 D69 D67 D72 1 0.56195 0.56180 0.17492 -0.17490 0.15535 D76 R18 D11 D5 D17 1 -0.15519 -0.12355 0.11775 -0.11775 -0.11200 RFO step: Lambda0=9.484749119D-06 Lambda=-1.67858784D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05526276 RMS(Int)= 0.00369747 Iteration 2 RMS(Cart)= 0.00444597 RMS(Int)= 0.00122682 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00122681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66565 0.00053 0.00000 0.00265 0.00230 2.66795 R2 2.61209 0.00045 0.00000 0.00104 0.00088 2.61297 R3 2.05384 0.00002 0.00000 0.00045 0.00045 2.05429 R4 2.61243 0.00040 0.00000 0.00073 0.00056 2.61299 R5 2.05381 0.00002 0.00000 0.00048 0.00048 2.05429 R6 2.86307 -0.00021 0.00000 -0.00130 -0.00101 2.86206 R7 2.05791 -0.00003 0.00000 -0.00021 -0.00021 2.05771 R8 4.33693 -0.00021 0.00000 0.01501 0.01490 4.35183 R9 2.94583 -0.00023 0.00000 -0.00339 -0.00265 2.94318 R10 2.07577 -0.00012 0.00000 -0.00033 -0.00033 2.07544 R11 2.07635 -0.00008 0.00000 -0.00005 -0.00005 2.07629 R12 2.86283 -0.00019 0.00000 -0.00107 -0.00079 2.86204 R13 2.07579 -0.00012 0.00000 -0.00033 -0.00033 2.07546 R14 2.07640 -0.00008 0.00000 -0.00011 -0.00011 2.07629 R15 2.05789 -0.00003 0.00000 -0.00018 -0.00018 2.05771 R16 4.34262 -0.00020 0.00000 0.01047 0.01036 4.35298 R17 2.04436 0.00004 0.00000 -0.00085 -0.00085 2.04351 R18 2.61336 0.00202 0.00000 0.00145 0.00125 2.61461 R19 2.63364 0.00230 0.00000 0.00052 0.00059 2.63423 R20 2.04424 0.00004 0.00000 -0.00075 -0.00075 2.04349 R21 2.63280 0.00240 0.00000 0.00137 0.00142 2.63421 R22 2.68234 -0.00048 0.00000 0.00260 0.00243 2.68477 R23 2.68193 -0.00042 0.00000 0.00305 0.00291 2.68484 R24 2.09378 -0.00178 0.00000 -0.00756 -0.00756 2.08622 R25 2.06341 0.00031 0.00000 0.00359 0.00359 2.06701 A1 2.06946 0.00000 0.00000 -0.00054 -0.00033 2.06913 A2 2.09013 0.00001 0.00000 0.00011 -0.00002 2.09010 A3 2.09668 -0.00001 0.00000 -0.00003 -0.00013 2.09655 A4 2.06910 0.00001 0.00000 -0.00024 -0.00004 2.06906 A5 2.09023 0.00000 0.00000 0.00001 -0.00013 2.09010 A6 2.09682 -0.00002 0.00000 -0.00012 -0.00021 2.09661 A7 2.10701 -0.00025 0.00000 -0.00115 -0.00125 2.10576 A8 2.07552 0.00012 0.00000 0.00232 0.00208 2.07760 A9 1.69499 0.00019 0.00000 0.00378 0.00406 1.69905 A10 2.02416 0.00012 0.00000 -0.00103 -0.00067 2.02349 A11 1.64667 -0.00013 0.00000 -0.00304 -0.00345 1.64323 A12 1.73727 -0.00006 0.00000 -0.00135 -0.00126 1.73600 A13 1.96849 0.00026 0.00000 0.00115 0.00105 1.96954 A14 1.92234 -0.00004 0.00000 0.00056 0.00059 1.92292 A15 1.88661 -0.00015 0.00000 -0.00116 -0.00113 1.88548 A16 1.93704 -0.00009 0.00000 -0.00052 -0.00043 1.93661 A17 1.90587 -0.00008 0.00000 -0.00032 -0.00035 1.90552 A18 1.83813 0.00009 0.00000 0.00019 0.00017 1.83831 A19 1.96850 0.00025 0.00000 0.00113 0.00103 1.96953 A20 1.93713 -0.00009 0.00000 -0.00058 -0.00049 1.93664 A21 1.90575 -0.00007 0.00000 -0.00020 -0.00023 1.90553 A22 1.92234 -0.00004 0.00000 0.00045 0.00048 1.92282 A23 1.88678 -0.00014 0.00000 -0.00119 -0.00116 1.88563 A24 1.83796 0.00008 0.00000 0.00029 0.00028 1.83824 A25 2.10763 -0.00026 0.00000 -0.00152 -0.00162 2.10602 A26 2.07570 0.00012 0.00000 0.00217 0.00193 2.07763 A27 1.69368 0.00019 0.00000 0.00480 0.00507 1.69875 A28 2.02437 0.00012 0.00000 -0.00127 -0.00091 2.02346 A29 1.64559 -0.00013 0.00000 -0.00243 -0.00284 1.64275 A30 1.73723 -0.00005 0.00000 -0.00115 -0.00107 1.73616 A31 1.54452 0.00030 0.00000 0.00180 0.00159 1.54611 A32 1.86973 -0.00012 0.00000 -0.00148 -0.00140 1.86833 A33 1.77709 0.00023 0.00000 0.00903 0.01041 1.78751 A34 2.22329 -0.00022 0.00000 -0.00290 -0.00239 2.22090 A35 2.04352 0.00008 0.00000 -0.01343 -0.01225 2.03127 A36 1.89289 -0.00007 0.00000 0.01089 0.00867 1.90156 A37 1.86828 -0.00011 0.00000 -0.00026 -0.00017 1.86811 A38 1.54261 0.00031 0.00000 0.00328 0.00308 1.54569 A39 1.77677 0.00026 0.00000 0.00968 0.01104 1.78781 A40 2.22431 -0.00022 0.00000 -0.00372 -0.00322 2.22109 A41 1.89333 -0.00010 0.00000 0.01045 0.00821 1.90153 A42 2.04406 0.00009 0.00000 -0.01391 -0.01273 2.03132 A43 1.81928 -0.00056 0.00000 0.03757 0.02920 1.84848 A44 1.81955 -0.00055 0.00000 0.03719 0.02889 1.84845 A45 1.84847 0.00236 0.00000 0.03145 0.02477 1.87324 A46 1.92824 -0.00164 0.00000 -0.01557 -0.01391 1.91432 A47 1.91380 -0.00012 0.00000 -0.00083 0.00077 1.91457 A48 1.92824 -0.00163 0.00000 -0.01551 -0.01385 1.91439 A49 1.91424 -0.00014 0.00000 -0.00134 0.00026 1.91449 A50 1.92923 0.00119 0.00000 0.00283 0.00267 1.93190 D1 0.00058 -0.00001 0.00000 -0.00063 -0.00063 -0.00005 D2 2.89489 -0.00002 0.00000 -0.00222 -0.00235 2.89254 D3 -2.89423 0.00001 0.00000 0.00143 0.00155 -2.89268 D4 0.00007 0.00000 0.00000 -0.00016 -0.00016 -0.00010 D5 0.57857 -0.00010 0.00000 0.00137 0.00139 0.57996 D6 -2.98683 -0.00009 0.00000 -0.00055 -0.00040 -2.98722 D7 -1.15406 0.00000 0.00000 0.00160 0.00197 -1.15209 D8 -2.81075 -0.00011 0.00000 -0.00067 -0.00078 -2.81154 D9 -0.09296 -0.00011 0.00000 -0.00260 -0.00257 -0.09554 D10 1.73981 -0.00002 0.00000 -0.00045 -0.00021 1.73960 D11 -0.58029 0.00010 0.00000 -0.00010 -0.00012 -0.58041 D12 2.98785 0.00009 0.00000 -0.00024 -0.00039 2.98745 D13 1.15429 0.00002 0.00000 -0.00160 -0.00196 1.15233 D14 2.80955 0.00011 0.00000 0.00148 0.00159 2.81114 D15 0.09451 0.00010 0.00000 0.00134 0.00131 0.09582 D16 -1.73905 0.00003 0.00000 -0.00002 -0.00025 -1.73930 D17 0.55025 -0.00003 0.00000 0.00042 0.00035 0.55060 D18 2.72487 0.00000 0.00000 0.00102 0.00101 2.72588 D19 -1.55863 0.00000 0.00000 0.00089 0.00089 -1.55774 D20 -3.00595 -0.00001 0.00000 0.00134 0.00126 -3.00469 D21 -0.83133 0.00002 0.00000 0.00194 0.00192 -0.82941 D22 1.16835 0.00002 0.00000 0.00181 0.00181 1.17016 D23 -1.21140 -0.00013 0.00000 -0.00194 -0.00206 -1.21347 D24 0.96322 -0.00009 0.00000 -0.00134 -0.00140 0.96182 D25 2.96290 -0.00010 0.00000 -0.00147 -0.00152 2.96138 D26 3.03696 0.00019 0.00000 0.00359 0.00349 3.04045 D27 -0.99714 0.00005 0.00000 0.00084 0.00123 -0.99591 D28 0.98835 0.00003 0.00000 0.01624 0.01485 1.00320 D29 -1.12174 -0.00006 0.00000 0.00246 0.00221 -1.11953 D30 1.12735 -0.00020 0.00000 -0.00029 -0.00005 1.12730 D31 3.11284 -0.00022 0.00000 0.01511 0.01357 3.12641 D32 0.92501 0.00003 0.00000 0.00047 0.00053 0.92553 D33 -3.10909 -0.00011 0.00000 -0.00227 -0.00174 -3.11082 D34 -1.12360 -0.00014 0.00000 0.01312 0.01189 -1.11172 D35 -0.00170 0.00000 0.00000 0.00068 0.00068 -0.00102 D36 2.16494 0.00006 0.00000 0.00168 0.00171 2.16666 D37 -2.09970 0.00007 0.00000 0.00159 0.00163 -2.09807 D38 -2.16826 -0.00006 0.00000 -0.00052 -0.00055 -2.16880 D39 -0.00162 0.00000 0.00000 0.00048 0.00048 -0.00113 D40 2.01693 0.00001 0.00000 0.00039 0.00040 2.01733 D41 2.09616 -0.00007 0.00000 -0.00026 -0.00030 2.09585 D42 -2.02039 -0.00001 0.00000 0.00074 0.00073 -2.01966 D43 -0.00184 0.00000 0.00000 0.00065 0.00065 -0.00120 D44 -0.54726 0.00003 0.00000 -0.00180 -0.00173 -0.54899 D45 3.00628 0.00002 0.00000 -0.00073 -0.00065 3.00563 D46 1.21229 0.00012 0.00000 0.00206 0.00218 1.21447 D47 -2.72202 0.00000 0.00000 -0.00222 -0.00221 -2.72422 D48 0.83153 -0.00001 0.00000 -0.00115 -0.00114 0.83039 D49 -0.96246 0.00009 0.00000 0.00164 0.00170 -0.96076 D50 1.56160 0.00000 0.00000 -0.00215 -0.00215 1.55945 D51 -1.16804 -0.00001 0.00000 -0.00108 -0.00108 -1.16912 D52 -2.96203 0.00009 0.00000 0.00171 0.00176 -2.96028 D53 0.99840 -0.00006 0.00000 -0.00152 -0.00190 0.99650 D54 -3.03562 -0.00020 0.00000 -0.00434 -0.00424 -3.03986 D55 -0.98691 -0.00002 0.00000 -0.01713 -0.01572 -1.00263 D56 -1.12629 0.00020 0.00000 -0.00030 -0.00054 -1.12683 D57 1.12287 0.00006 0.00000 -0.00311 -0.00287 1.12000 D58 -3.11160 0.00024 0.00000 -0.01590 -0.01435 -3.12596 D59 3.11018 0.00011 0.00000 0.00176 0.00122 3.11140 D60 -0.92384 -0.00003 0.00000 -0.00106 -0.00111 -0.92495 D61 1.12487 0.00015 0.00000 -0.01385 -0.01260 1.11227 D62 -0.00073 0.00000 0.00000 0.00038 0.00038 -0.00035 D63 -1.77048 -0.00022 0.00000 -0.00206 -0.00210 -1.77258 D64 1.90426 0.00020 0.00000 0.01592 0.01662 1.92087 D65 1.77232 0.00020 0.00000 0.00018 0.00021 1.77253 D66 0.00258 -0.00002 0.00000 -0.00226 -0.00227 0.00031 D67 -2.60587 0.00041 0.00000 0.01572 0.01644 -2.58943 D68 -1.90656 -0.00018 0.00000 -0.01407 -0.01478 -1.92134 D69 2.60687 -0.00040 0.00000 -0.01652 -0.01726 2.58962 D70 -0.00158 0.00003 0.00000 0.00147 0.00146 -0.00012 D71 -2.27490 0.00137 0.00000 0.11766 0.11850 -2.15641 D72 2.36053 0.00088 0.00000 0.11417 0.11437 2.47490 D73 -0.30670 0.00131 0.00000 0.12407 0.12497 -0.18173 D74 2.27572 -0.00139 0.00000 -0.11838 -0.11924 2.15648 D75 0.30912 -0.00135 0.00000 -0.12627 -0.12719 0.18192 D76 -2.36195 -0.00088 0.00000 -0.11294 -0.11318 -2.47513 D77 -0.49788 0.00142 0.00000 0.20473 0.20503 -0.29285 D78 1.59055 -0.00001 0.00000 0.19638 0.19536 1.78591 D79 -2.56204 0.00033 0.00000 0.18917 0.19017 -2.37187 D80 0.49696 -0.00140 0.00000 -0.20390 -0.20419 0.29277 D81 -1.59146 0.00004 0.00000 -0.19551 -0.19448 -1.78594 D82 2.56083 -0.00030 0.00000 -0.18799 -0.18899 2.37185 Item Value Threshold Converged? Maximum Force 0.002402 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.360886 0.001800 NO RMS Displacement 0.055181 0.001200 NO Predicted change in Energy=-1.103771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786986 0.705888 1.530100 2 6 0 -0.786644 -0.705930 1.529930 3 6 0 -1.108769 -1.366682 0.358778 4 6 0 -2.115920 -0.778730 -0.607545 5 6 0 -2.115696 0.778732 -0.607921 6 6 0 -1.109358 1.366839 0.359140 7 1 0 -0.320256 1.245398 2.350369 8 1 0 -0.319574 -1.245407 2.350026 9 1 0 -0.971480 -2.445581 0.305701 10 1 0 -1.944884 -1.171860 -1.618684 11 1 0 -1.943402 1.171357 -1.619054 12 1 0 -0.972379 2.445789 0.306294 13 1 0 -3.113282 1.139893 -0.322288 14 1 0 -3.113271 -1.139459 -0.320544 15 6 0 0.716816 -0.691593 -0.871991 16 1 0 0.388502 -1.345889 -1.667912 17 6 0 0.717044 0.691998 -0.871691 18 1 0 0.388752 1.346907 -1.667100 19 8 0 1.784410 1.144331 -0.097569 20 8 0 1.784123 -1.144651 -0.098195 21 6 0 2.580787 -0.000311 0.174510 22 1 0 3.468515 -0.000194 -0.481779 23 1 0 2.878341 -0.000681 1.227074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411818 0.000000 3 C 2.402309 1.382735 0.000000 4 C 2.922273 2.518149 1.514536 0.000000 5 C 2.518315 2.922500 2.559533 1.557462 0.000000 6 C 1.382724 2.402345 2.733521 2.559514 1.514527 7 H 1.087083 2.167561 3.378040 4.008835 3.491828 8 H 2.167558 1.087082 2.145369 3.491686 4.009071 9 H 3.385993 2.135249 1.088893 2.218592 3.541204 10 H 3.844672 3.387091 2.155783 1.098275 2.203549 11 H 3.386905 3.844268 3.324165 2.203578 1.098285 12 H 2.135258 3.386018 3.815271 3.541230 2.218568 13 H 3.005221 3.500146 3.280982 2.181104 1.098727 14 H 3.498827 3.004230 2.128647 1.098728 2.181099 15 C 3.159813 2.833695 2.302888 2.846387 3.202299 16 H 3.977291 3.466513 2.519866 2.778161 3.450884 17 C 2.833884 3.159599 3.014268 3.202890 2.846316 18 H 3.466316 3.977021 3.702744 3.451720 2.777939 19 O 3.074674 3.561255 3.857969 4.378449 3.950311 20 O 3.561803 3.074429 2.937166 3.950149 4.378107 21 C 3.698409 3.697925 3.938749 4.824583 4.824527 22 H 4.759779 4.759350 4.850293 5.639845 5.639686 23 H 3.745089 3.744491 4.303132 5.377158 5.377277 6 7 8 9 10 6 C 0.000000 7 H 2.145326 0.000000 8 H 3.378049 2.490806 0.000000 9 H 3.815286 4.269436 2.458590 0.000000 10 H 3.324888 4.923001 4.289255 2.504624 0.000000 11 H 2.155711 4.289103 4.922516 4.210885 2.343217 12 H 1.088894 2.458546 4.269418 4.891370 4.211732 13 H 2.128746 3.867198 4.542656 4.223423 2.896549 14 H 3.280116 4.541173 3.866253 2.585615 1.746810 15 C 3.014588 3.900136 3.429608 2.704399 2.805860 16 H 3.702893 4.833601 4.081090 2.637048 2.340384 17 C 2.303497 3.429856 3.899689 3.752568 3.334340 18 H 2.519996 4.080815 4.833127 4.486104 3.434004 19 O 2.938025 3.229898 4.016008 4.543679 4.646091 20 O 3.858623 4.016991 3.229471 3.073906 4.027173 21 C 3.939588 3.834345 3.833435 4.314528 5.006972 22 H 4.851066 4.891559 4.890735 5.129677 5.654223 23 H 4.304087 3.611860 3.610682 4.652696 5.721320 11 12 13 14 15 11 H 0.000000 12 H 2.504800 0.000000 13 H 1.746771 2.585333 0.000000 14 H 2.897342 4.222599 2.279352 0.000000 15 C 3.332484 3.752986 4.280907 3.895413 0.000000 16 H 3.431718 4.486235 4.500256 3.757716 1.081380 17 C 2.804694 2.705102 3.895363 4.281274 1.383592 18 H 2.339246 2.637139 3.757076 4.501043 2.212534 19 O 4.026442 3.075189 4.902847 5.408576 2.260554 20 O 4.644497 4.544576 5.408691 4.902442 1.393975 21 C 5.005793 4.315757 5.828318 5.827952 2.246647 22 H 5.652855 5.130831 6.681713 6.681603 2.863939 23 H 5.720431 4.654149 6.292931 6.292166 3.091218 16 17 18 19 20 16 H 0.000000 17 C 2.212440 0.000000 18 H 2.692795 1.081367 0.000000 19 O 3.258179 1.393965 2.110053 0.000000 20 O 2.110040 2.260583 3.258279 2.288982 0.000000 21 C 3.164050 2.246634 3.164101 1.420721 1.420759 22 H 3.564307 2.863870 3.564352 2.072139 2.072219 23 H 4.048435 3.091250 4.048492 2.064562 2.064538 21 22 23 21 C 0.000000 22 H 1.103982 0.000000 23 H 1.093814 1.807894 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 0.817503 -0.706208 1.466996 2 6 0 0.817009 0.705610 1.467214 3 6 0 1.104409 1.366707 0.287252 4 6 0 2.082705 0.779123 -0.708490 5 6 0 2.082632 -0.778339 -0.709275 6 6 0 1.105293 -1.366813 0.286867 7 1 0 0.375207 -1.245987 2.300520 8 1 0 0.374256 1.244819 2.300863 9 1 0 0.965504 2.445605 0.238533 10 1 0 1.881902 1.172500 -1.714044 11 1 0 1.880653 -1.170717 -1.714996 12 1 0 0.966928 -2.445765 0.237792 13 1 0 3.088240 -1.139464 -0.453264 14 1 0 3.088043 1.139887 -0.450911 15 6 0 -0.756585 0.691740 -0.889359 16 1 0 -0.451939 1.346282 -1.694435 17 6 0 -0.756661 -0.691852 -0.889421 18 1 0 -0.451886 -1.346513 -1.694335 19 8 0 -1.800702 -1.144507 -0.084299 20 8 0 -1.800671 1.144474 -0.084322 21 6 0 -2.588832 -0.000027 0.211439 22 1 0 -3.495517 -0.000069 -0.418402 23 1 0 -2.855237 0.000033 1.272315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521177 0.9973275 0.9260137 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 648.8378650979 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Endo_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000385 0.001340 0.000148 Ang= 0.16 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) = -500.490577245 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 0.000055351 -0.000085315 -0.000115035 2 6 0.000063601 0.000087773 -0.000106644 3 6 0.000029974 0.000085252 0.000105174 4 6 -0.000033825 -0.000069411 -0.000004296 5 6 -0.000032905 0.000070333 -0.000003950 6 6 0.000043523 -0.000089706 0.000102822 7 1 -0.000012333 -0.000005545 0.000012538 8 1 -0.000011600 0.000005783 0.000011744 9 1 0.000031148 -0.000007398 0.000044051 10 1 0.000004534 -0.000019099 -0.000018378 11 1 0.000000645 0.000018697 -0.000018393 12 1 0.000030262 0.000007212 0.000046668 13 1 -0.000008182 0.000006299 -0.000020769 14 1 -0.000008495 -0.000006353 -0.000024999 15 6 0.000863781 0.000321947 0.000316265 16 1 -0.000075781 -0.000009355 0.000056623 17 6 0.000889733 -0.000323692 0.000330130 18 1 -0.000070446 0.000007932 0.000052727 19 8 -0.000952579 -0.000123736 0.000152361 20 8 -0.000916373 0.000146786 0.000151307 21 6 -0.000264309 -0.000018358 -0.001209789 22 1 0.000593243 -0.000004939 0.000267583 23 1 -0.000218968 0.000004893 -0.000127738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209789 RMS 0.000293200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911079 RMS 0.000147916 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 --- -0.03892 0.00021 0.00190 0.00410 0.00433 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02529 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07200 0.07205 0.07503 Eigenvalues --- 0.07549 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10112 0.10658 0.10959 0.11802 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23128 0.25513 0.25784 0.25891 0.28658 Eigenvalues --- 0.29157 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31962 0.32745 0.33964 0.35270 0.35271 Eigenvalues --- 0.35973 0.36064 0.37268 0.38794 0.39084 Eigenvalues --- 0.41522 0.41587 0.43835 Eigenvectors required to have negative eigenvalues: R8 R16 D67 D69 D72 1 -0.56197 -0.56180 0.17448 -0.17444 -0.15637 D76 R18 D11 D5 D17 1 0.15628 0.12392 -0.11766 0.11762 0.11197 RFO step: Lambda0=5.388173604D-07 Lambda=-1.90820398D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173870 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R2 2.61297 -0.00010 0.00000 0.00020 0.00020 2.61317 R3 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R4 2.61299 -0.00010 0.00000 0.00000 0.00000 2.61299 R5 2.05429 0.00000 0.00000 0.00002 0.00002 2.05431 R6 2.86206 0.00002 0.00000 0.00013 0.00013 2.86219 R7 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R8 4.35183 -0.00004 0.00000 -0.00096 -0.00096 4.35087 R9 2.94318 0.00002 0.00000 0.00035 0.00035 2.94353 R10 2.07544 0.00002 0.00000 0.00012 0.00012 2.07556 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07630 R12 2.86204 0.00002 0.00000 0.00029 0.00029 2.86233 R13 2.07546 0.00002 0.00000 0.00007 0.00007 2.07553 R14 2.07629 0.00000 0.00000 -0.00002 -0.00002 2.07627 R15 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R16 4.35298 -0.00004 0.00000 -0.00540 -0.00540 4.34757 R17 2.04351 -0.00001 0.00000 -0.00003 -0.00003 2.04348 R18 2.61461 -0.00030 0.00000 -0.00040 -0.00040 2.61421 R19 2.63423 -0.00090 0.00000 -0.00294 -0.00294 2.63129 R20 2.04349 -0.00001 0.00000 0.00007 0.00007 2.04356 R21 2.63421 -0.00091 0.00000 -0.00245 -0.00245 2.63176 R22 2.68477 -0.00013 0.00000 -0.00035 -0.00035 2.68442 R23 2.68484 -0.00016 0.00000 -0.00024 -0.00024 2.68460 R24 2.08622 0.00032 0.00000 0.00094 0.00094 2.08716 R25 2.06701 -0.00018 0.00000 -0.00043 -0.00043 2.06657 A1 2.06913 0.00001 0.00000 -0.00033 -0.00033 2.06880 A2 2.09010 -0.00001 0.00000 0.00023 0.00023 2.09033 A3 2.09655 0.00001 0.00000 0.00028 0.00028 2.09683 A4 2.06906 0.00000 0.00000 -0.00004 -0.00004 2.06902 A5 2.09010 -0.00001 0.00000 0.00017 0.00017 2.09027 A6 2.09661 0.00001 0.00000 0.00011 0.00011 2.09672 A7 2.10576 0.00005 0.00000 0.00042 0.00042 2.10618 A8 2.07760 -0.00002 0.00000 -0.00049 -0.00049 2.07711 A9 1.69905 -0.00006 0.00000 -0.00038 -0.00038 1.69867 A10 2.02349 -0.00002 0.00000 0.00023 0.00023 2.02371 A11 1.64323 0.00004 0.00000 0.00007 0.00007 1.64329 A12 1.73600 0.00001 0.00000 -0.00002 -0.00002 1.73598 A13 1.96954 -0.00005 0.00000 -0.00039 -0.00040 1.96915 A14 1.92292 0.00001 0.00000 -0.00014 -0.00014 1.92278 A15 1.88548 0.00003 0.00000 0.00056 0.00056 1.88604 A16 1.93661 0.00002 0.00000 0.00015 0.00015 1.93676 A17 1.90552 0.00001 0.00000 0.00001 0.00001 1.90553 A18 1.83831 -0.00002 0.00000 -0.00014 -0.00014 1.83817 A19 1.96953 -0.00005 0.00000 -0.00036 -0.00036 1.96917 A20 1.93664 0.00002 0.00000 0.00005 0.00005 1.93669 A21 1.90553 0.00001 0.00000 0.00005 0.00005 1.90558 A22 1.92282 0.00001 0.00000 0.00002 0.00002 1.92284 A23 1.88563 0.00003 0.00000 0.00020 0.00020 1.88582 A24 1.83824 -0.00002 0.00000 0.00007 0.00007 1.83831 A25 2.10602 0.00005 0.00000 -0.00035 -0.00035 2.10567 A26 2.07763 -0.00002 0.00000 -0.00060 -0.00060 2.07703 A27 1.69875 -0.00006 0.00000 0.00073 0.00073 1.69948 A28 2.02346 -0.00002 0.00000 0.00017 0.00017 2.02363 A29 1.64275 0.00004 0.00000 0.00138 0.00138 1.64413 A30 1.73616 0.00001 0.00000 -0.00020 -0.00020 1.73596 A31 1.54611 0.00000 0.00000 -0.00134 -0.00134 1.54477 A32 1.86833 0.00001 0.00000 -0.00044 -0.00044 1.86789 A33 1.78751 -0.00023 0.00000 -0.00129 -0.00129 1.78622 A34 2.22090 0.00001 0.00000 0.00020 0.00020 2.22110 A35 2.03127 -0.00004 0.00000 0.00102 0.00101 2.03229 A36 1.90156 0.00013 0.00000 0.00043 0.00043 1.90199 A37 1.86811 0.00001 0.00000 0.00063 0.00063 1.86873 A38 1.54569 0.00000 0.00000 0.00029 0.00029 1.54598 A39 1.78781 -0.00024 0.00000 -0.00152 -0.00152 1.78629 A40 2.22109 0.00001 0.00000 -0.00063 -0.00063 2.22046 A41 1.90153 0.00014 0.00000 0.00023 0.00023 1.90176 A42 2.03132 -0.00005 0.00000 0.00063 0.00063 2.03196 A43 1.84848 -0.00020 0.00000 -0.00072 -0.00072 1.84776 A44 1.84845 -0.00020 0.00000 -0.00078 -0.00078 1.84767 A45 1.87324 0.00001 0.00000 -0.00001 -0.00002 1.87322 A46 1.91432 0.00037 0.00000 0.00371 0.00370 1.91803 A47 1.91457 -0.00027 0.00000 -0.00243 -0.00243 1.91215 A48 1.91439 0.00036 0.00000 0.00365 0.00365 1.91803 A49 1.91449 -0.00026 0.00000 -0.00258 -0.00258 1.91191 A50 1.93190 -0.00020 0.00000 -0.00226 -0.00226 1.92964 D1 -0.00005 0.00000 0.00000 -0.00018 -0.00018 -0.00023 D2 2.89254 0.00001 0.00000 0.00091 0.00091 2.89345 D3 -2.89268 -0.00001 0.00000 -0.00100 -0.00100 -2.89368 D4 -0.00010 0.00000 0.00000 0.00009 0.00009 0.00000 D5 0.57996 0.00000 0.00000 0.00193 0.00193 0.58189 D6 -2.98722 0.00001 0.00000 -0.00010 -0.00010 -2.98733 D7 -1.15209 -0.00003 0.00000 -0.00007 -0.00007 -1.15216 D8 -2.81154 0.00001 0.00000 0.00274 0.00274 -2.80879 D9 -0.09554 0.00002 0.00000 0.00071 0.00071 -0.09483 D10 1.73960 -0.00002 0.00000 0.00074 0.00074 1.74034 D11 -0.58041 0.00000 0.00000 -0.00032 -0.00032 -0.58073 D12 2.98745 -0.00001 0.00000 -0.00078 -0.00078 2.98667 D13 1.15233 0.00002 0.00000 -0.00038 -0.00038 1.15195 D14 2.81114 -0.00001 0.00000 -0.00142 -0.00142 2.80972 D15 0.09582 -0.00002 0.00000 -0.00188 -0.00188 0.09393 D16 -1.73930 0.00002 0.00000 -0.00148 -0.00148 -1.74079 D17 0.55060 -0.00002 0.00000 -0.00113 -0.00113 0.54947 D18 2.72588 -0.00002 0.00000 -0.00134 -0.00134 2.72454 D19 -1.55774 -0.00002 0.00000 -0.00127 -0.00127 -1.55901 D20 -3.00469 0.00000 0.00000 -0.00085 -0.00085 -3.00554 D21 -0.82941 -0.00001 0.00000 -0.00106 -0.00106 -0.83047 D22 1.17016 -0.00001 0.00000 -0.00099 -0.00099 1.16917 D23 -1.21347 0.00002 0.00000 -0.00080 -0.00080 -1.21427 D24 0.96182 0.00002 0.00000 -0.00101 -0.00101 0.96081 D25 2.96138 0.00002 0.00000 -0.00094 -0.00094 2.96044 D26 3.04045 -0.00003 0.00000 -0.00056 -0.00056 3.03988 D27 -0.99591 -0.00002 0.00000 -0.00094 -0.00094 -0.99685 D28 1.00320 0.00003 0.00000 -0.00119 -0.00119 1.00201 D29 -1.11953 0.00002 0.00000 -0.00019 -0.00019 -1.11972 D30 1.12730 0.00004 0.00000 -0.00056 -0.00056 1.12674 D31 3.12641 0.00008 0.00000 -0.00081 -0.00081 3.12560 D32 0.92553 0.00001 0.00000 0.00006 0.00006 0.92559 D33 -3.11082 0.00002 0.00000 -0.00032 -0.00032 -3.11114 D34 -1.11172 0.00007 0.00000 -0.00056 -0.00057 -1.11228 D35 -0.00102 0.00000 0.00000 0.00263 0.00263 0.00161 D36 2.16666 -0.00001 0.00000 0.00243 0.00243 2.16908 D37 -2.09807 -0.00001 0.00000 0.00257 0.00257 -2.09549 D38 -2.16880 0.00001 0.00000 0.00300 0.00300 -2.16581 D39 -0.00113 0.00000 0.00000 0.00280 0.00280 0.00166 D40 2.01733 0.00000 0.00000 0.00295 0.00295 2.02028 D41 2.09585 0.00001 0.00000 0.00308 0.00308 2.09893 D42 -2.01966 0.00000 0.00000 0.00288 0.00288 -2.01678 D43 -0.00120 0.00000 0.00000 0.00303 0.00303 0.00183 D44 -0.54899 0.00001 0.00000 -0.00316 -0.00316 -0.55215 D45 3.00563 0.00000 0.00000 -0.00101 -0.00101 3.00462 D46 1.21447 -0.00002 0.00000 -0.00152 -0.00152 1.21295 D47 -2.72422 0.00002 0.00000 -0.00299 -0.00299 -2.72721 D48 0.83039 0.00001 0.00000 -0.00084 -0.00083 0.82956 D49 -0.96076 -0.00002 0.00000 -0.00134 -0.00134 -0.96211 D50 1.55945 0.00002 0.00000 -0.00319 -0.00319 1.55626 D51 -1.16912 0.00001 0.00000 -0.00104 -0.00104 -1.17016 D52 -2.96028 -0.00002 0.00000 -0.00155 -0.00155 -2.96182 D53 0.99650 0.00002 0.00000 -0.00075 -0.00075 0.99575 D54 -3.03986 0.00003 0.00000 -0.00118 -0.00117 -3.04103 D55 -1.00263 -0.00004 0.00000 -0.00058 -0.00058 -1.00321 D56 -1.12683 -0.00003 0.00000 -0.00079 -0.00079 -1.12761 D57 1.12000 -0.00002 0.00000 -0.00121 -0.00121 1.11879 D58 -3.12596 -0.00009 0.00000 -0.00062 -0.00062 -3.12657 D59 3.11140 -0.00002 0.00000 -0.00123 -0.00123 3.11017 D60 -0.92495 -0.00001 0.00000 -0.00166 -0.00166 -0.92661 D61 1.11227 -0.00007 0.00000 -0.00107 -0.00107 1.11121 D62 -0.00035 0.00000 0.00000 0.00099 0.00099 0.00064 D63 -1.77258 -0.00002 0.00000 0.00037 0.00037 -1.77221 D64 1.92087 -0.00021 0.00000 -0.00035 -0.00035 1.92052 D65 1.77253 0.00001 0.00000 -0.00107 -0.00107 1.77146 D66 0.00031 0.00000 0.00000 -0.00170 -0.00170 -0.00139 D67 -2.58943 -0.00019 0.00000 -0.00242 -0.00242 -2.59184 D68 -1.92134 0.00020 0.00000 0.00248 0.00248 -1.91886 D69 2.58962 0.00019 0.00000 0.00186 0.00186 2.59148 D70 -0.00012 0.00000 0.00000 0.00114 0.00114 0.00102 D71 -2.15641 -0.00015 0.00000 -0.00145 -0.00145 -2.15785 D72 2.47490 -0.00001 0.00000 0.00049 0.00049 2.47539 D73 -0.18173 -0.00019 0.00000 -0.00237 -0.00237 -0.18410 D74 2.15648 0.00015 0.00000 0.00066 0.00066 2.15714 D75 0.18192 0.00020 0.00000 0.00058 0.00058 0.18250 D76 -2.47513 0.00002 0.00000 0.00038 0.00038 -2.47475 D77 -0.29285 -0.00031 0.00000 -0.00204 -0.00204 -0.29489 D78 1.78591 0.00033 0.00000 0.00439 0.00440 1.79031 D79 -2.37187 0.00015 0.00000 0.00241 0.00241 -2.36946 D80 0.29277 0.00031 0.00000 0.00272 0.00272 0.29550 D81 -1.78594 -0.00034 0.00000 -0.00375 -0.00375 -1.78970 D82 2.37185 -0.00016 0.00000 -0.00163 -0.00163 2.37022 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.010832 0.001800 NO RMS Displacement 0.001739 0.001200 NO Predicted change in Energy=-9.271636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784863 0.705480 1.529469 2 6 0 -0.785485 -0.705957 1.529446 3 6 0 -1.108267 -1.366561 0.358392 4 6 0 -2.115450 -0.778646 -0.608026 5 6 0 -2.115556 0.779004 -0.607270 6 6 0 -1.106855 1.366178 0.358136 7 1 0 -0.318501 1.244971 2.349965 8 1 0 -0.319577 -1.245835 2.349954 9 1 0 -0.970857 -2.445489 0.305614 10 1 0 -1.943634 -1.171179 -1.619334 11 1 0 -1.945475 1.172470 -1.618491 12 1 0 -0.969099 2.445073 0.305487 13 1 0 -3.112542 1.139796 -0.319133 14 1 0 -3.112944 -1.139800 -0.322054 15 6 0 0.717027 -0.691808 -0.872042 16 1 0 0.387709 -1.346695 -1.667042 17 6 0 0.716407 0.691573 -0.872129 18 1 0 0.387437 1.345541 -1.668082 19 8 0 1.781970 1.144657 -0.098298 20 8 0 1.781930 -1.144058 -0.097261 21 6 0 2.578766 0.000467 0.173490 22 1 0 3.470638 0.000177 -0.477998 23 1 0 2.872609 0.000805 1.226858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411437 0.000000 3 C 2.401950 1.382734 0.000000 4 C 2.922665 2.518507 1.514604 0.000000 5 C 2.518294 2.922285 2.559410 1.557650 0.000000 6 C 1.382831 2.401872 2.732739 2.559493 1.514682 7 H 1.087088 2.167360 3.377898 4.009210 3.491672 8 H 2.167329 1.087093 2.145443 3.491858 4.008826 9 H 3.385413 2.134970 1.088923 2.218828 3.541334 10 H 3.844419 3.387116 2.155786 1.098338 2.203870 11 H 3.387441 3.844941 3.325005 2.203811 1.098322 12 H 2.135008 3.385377 3.814540 3.541325 2.218845 13 H 3.004005 3.498463 3.279937 2.181301 1.098716 14 H 3.500451 3.005551 2.129121 1.098730 2.181270 15 C 3.158376 2.832823 2.302380 2.846079 3.202642 16 H 3.975428 3.464745 2.518078 2.776688 3.450803 17 C 2.832257 3.158533 3.013226 3.201673 2.845665 18 H 3.465299 3.975999 3.701246 3.449686 2.776915 19 O 3.071015 3.558953 3.855937 4.375934 3.947589 20 O 3.557453 3.070786 2.934343 3.947655 4.375920 21 C 3.694553 3.695380 3.936644 4.822183 4.822070 22 H 4.757801 4.758470 4.851174 5.641618 5.641706 23 H 3.737010 3.738011 4.297825 5.371692 5.371351 6 7 8 9 10 6 C 0.000000 7 H 2.145595 0.000000 8 H 3.377833 2.490807 0.000000 9 H 3.814454 4.269009 2.458183 0.000000 10 H 3.323969 4.922822 4.289334 2.505112 0.000000 11 H 2.155890 4.289633 4.923444 4.212089 2.343650 12 H 1.088927 2.458335 4.269019 4.890562 4.210930 13 H 2.129019 3.865464 4.540475 4.222724 2.897840 14 H 3.281307 4.542657 3.867010 2.585987 1.746770 15 C 3.012506 3.899329 3.429687 2.703927 2.804881 16 H 3.700641 4.832371 4.080035 2.635227 2.338427 17 C 2.300637 3.429166 3.899825 3.751680 3.332263 18 H 2.517716 4.080829 4.833188 4.484679 3.430765 19 O 2.933038 3.227388 4.015581 4.542065 4.642928 20 O 3.854057 4.013501 3.227314 3.071461 4.024584 21 C 3.934852 3.831448 3.832839 4.312770 5.003907 22 H 4.849590 4.889219 4.890357 5.130518 5.655888 23 H 4.295935 3.604512 3.606315 4.648148 5.715816 11 12 13 14 15 11 H 0.000000 12 H 2.504899 0.000000 13 H 1.746839 2.586164 0.000000 14 H 2.896606 4.223883 2.279598 0.000000 15 C 3.334911 3.750948 4.280897 3.895107 0.000000 16 H 3.433991 4.484339 4.500139 3.755844 1.081365 17 C 2.806053 2.702308 3.894555 4.280238 1.383382 18 H 2.339849 2.635172 3.756574 4.499042 2.212035 19 O 4.025619 3.069609 4.899494 5.406385 2.259511 20 O 4.644781 4.540069 5.405652 4.900035 1.392421 21 C 5.005352 4.310553 5.825095 5.825919 2.244651 22 H 5.657674 5.128608 6.682980 6.683369 2.866442 23 H 5.716882 4.645653 6.285652 6.287046 3.087334 16 17 18 19 20 16 H 0.000000 17 C 2.212343 0.000000 18 H 2.692236 1.081404 0.000000 19 O 3.257569 1.392668 2.109336 0.000000 20 O 2.109295 2.259491 3.257329 2.288715 0.000000 21 C 3.162774 2.244845 3.162678 1.420536 1.420631 22 H 3.568241 2.866907 3.568253 2.074996 2.075083 23 H 4.045385 3.087412 4.045376 2.062506 2.062421 21 22 23 21 C 0.000000 22 H 1.104478 0.000000 23 H 1.093584 1.806702 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 0.814656 -0.704742 1.467460 2 6 0 0.815600 0.706694 1.466565 3 6 0 1.104164 1.366518 0.286177 4 6 0 2.082533 0.777777 -0.708913 5 6 0 2.082304 -0.779871 -0.707219 6 6 0 1.102120 -1.366220 0.287615 7 1 0 0.372354 -1.243628 2.301564 8 1 0 0.373999 1.247177 2.300015 9 1 0 0.965517 2.445449 0.236786 10 1 0 1.881319 1.169748 -1.715004 11 1 0 1.882647 -1.173900 -1.712798 12 1 0 0.962636 -2.445112 0.239668 13 1 0 3.087204 -1.140738 -0.448129 14 1 0 3.088042 1.138856 -0.452439 15 6 0 -0.756470 0.691480 -0.889968 16 1 0 -0.450382 1.345810 -1.694650 17 6 0 -0.756171 -0.691901 -0.889237 18 1 0 -0.450757 -1.346426 -1.694070 19 8 0 -1.798762 -1.144260 -0.084315 20 8 0 -1.798168 1.144455 -0.084664 21 6 0 -2.587011 0.000289 0.209956 22 1 0 -3.497545 0.000409 -0.415184 23 1 0 -2.849938 0.000653 1.271462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528091 0.9986172 0.9271252 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 649.0786199912 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Endo_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000395 0.000180 0.000152 Ang= 0.05 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) = -500.490585863 A.U. after 9 cycles NFock= 9 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 0.000002528 0.000024339 -0.000017343 2 6 -0.000010420 -0.000015098 0.000012455 3 6 0.000025146 -0.000021296 -0.000002340 4 6 -0.000000068 -0.000003451 -0.000009990 5 6 0.000030826 0.000011123 -0.000009686 6 6 -0.000013385 0.000004369 0.000029063 7 1 0.000023502 -0.000003402 -0.000014211 8 1 0.000016887 0.000001722 -0.000011574 9 1 -0.000016314 -0.000003382 0.000017448 10 1 0.000002619 0.000004701 0.000002575 11 1 0.000003663 -0.000003854 0.000000104 12 1 -0.000002773 0.000000522 0.000009310 13 1 0.000001263 0.000004851 -0.000002276 14 1 0.000005022 -0.000005670 -0.000000480 15 6 -0.000154941 0.000037497 -0.000120670 16 1 -0.000008650 0.000012733 -0.000015709 17 6 -0.000048432 -0.000030224 -0.000167979 18 1 -0.000019265 -0.000007063 -0.000002121 19 8 -0.000032860 -0.000044376 0.000099311 20 8 0.000052087 0.000047953 0.000092348 21 6 0.000129118 -0.000013352 0.000113433 22 1 -0.000016610 -0.000004192 -0.000028904 23 1 0.000031057 0.000005553 0.000027237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167979 RMS 0.000044756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160205 RMS 0.000025815 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 -0.00134 0.00197 0.00409 0.00495 Eigenvalues --- 0.01344 0.01459 0.01498 0.01620 0.02298 Eigenvalues --- 0.02370 0.02529 0.02877 0.03199 0.03486 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05181 Eigenvalues --- 0.05189 0.05478 0.07119 0.07200 0.07503 Eigenvalues --- 0.07516 0.07949 0.08524 0.09138 0.09435 Eigenvalues --- 0.09622 0.10235 0.10658 0.10958 0.11807 Eigenvalues --- 0.11868 0.12630 0.14564 0.18601 0.18977 Eigenvalues --- 0.23123 0.25507 0.25802 0.25892 0.28659 Eigenvalues --- 0.29156 0.29885 0.30413 0.31510 0.31910 Eigenvalues --- 0.31958 0.32770 0.33991 0.35271 0.35273 Eigenvalues --- 0.35973 0.36065 0.37773 0.38794 0.39216 Eigenvalues --- 0.41523 0.41578 0.43835 Eigenvectors required to have negative eigenvalues: R16 R8 D69 D67 D72 1 -0.56463 -0.56436 -0.17197 0.17163 -0.15609 D76 R18 D11 D5 D65 1 0.15595 0.12236 -0.11688 0.11630 0.11444 RFO step: Lambda0=7.461071275D-10 Lambda=-1.33566965D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05982114 RMS(Int)= 0.00221346 Iteration 2 RMS(Cart)= 0.00267610 RMS(Int)= 0.00063878 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00063878 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00001 0.00000 0.00104 0.00157 2.66880 R2 2.61317 -0.00002 0.00000 0.00193 0.00219 2.61536 R3 2.05430 0.00000 0.00000 -0.00049 -0.00049 2.05381 R4 2.61299 0.00000 0.00000 -0.00443 -0.00418 2.60880 R5 2.05431 0.00000 0.00000 -0.00012 -0.00012 2.05419 R6 2.86219 0.00001 0.00000 -0.00333 -0.00348 2.85870 R7 2.05777 0.00000 0.00000 0.00014 0.00014 2.05791 R8 4.35087 -0.00002 0.00000 0.07859 0.07848 4.42935 R9 2.94353 0.00003 0.00000 0.00173 0.00135 2.94489 R10 2.07556 0.00000 0.00000 0.00122 0.00122 2.07678 R11 2.07630 0.00000 0.00000 0.00017 0.00017 2.07647 R12 2.86233 -0.00001 0.00000 0.00227 0.00215 2.86448 R13 2.07553 0.00000 0.00000 -0.00178 -0.00178 2.07375 R14 2.07627 0.00000 0.00000 -0.00023 -0.00023 2.07604 R15 2.05777 0.00000 0.00000 -0.00009 -0.00009 2.05768 R16 4.34757 -0.00003 0.00000 -0.09687 -0.09686 4.25072 R17 2.04348 0.00001 0.00000 -0.00162 -0.00162 2.04186 R18 2.61421 -0.00007 0.00000 -0.00348 -0.00391 2.61031 R19 2.63129 0.00016 0.00000 0.00175 0.00161 2.63290 R20 2.04356 0.00000 0.00000 0.00161 0.00161 2.04516 R21 2.63176 0.00011 0.00000 0.02171 0.02168 2.65344 R22 2.68442 0.00005 0.00000 -0.00427 -0.00402 2.68040 R23 2.68460 0.00003 0.00000 0.00416 0.00434 2.68895 R24 2.08716 0.00000 0.00000 0.00111 0.00111 2.08827 R25 2.06657 0.00003 0.00000 0.00151 0.00151 2.06808 A1 2.06880 0.00001 0.00000 -0.00629 -0.00692 2.06187 A2 2.09033 0.00000 0.00000 0.00118 0.00151 2.09184 A3 2.09683 -0.00001 0.00000 0.00370 0.00400 2.10083 A4 2.06902 0.00000 0.00000 0.00675 0.00610 2.07512 A5 2.09027 0.00000 0.00000 -0.00119 -0.00082 2.08945 A6 2.09672 0.00000 0.00000 -0.00613 -0.00584 2.09088 A7 2.10618 0.00000 0.00000 0.02163 0.01976 2.12595 A8 2.07711 -0.00001 0.00000 -0.00210 -0.00212 2.07499 A9 1.69867 -0.00002 0.00000 -0.03045 -0.02988 1.66879 A10 2.02371 0.00001 0.00000 0.00102 0.00146 2.02517 A11 1.64329 -0.00001 0.00000 -0.03072 -0.03095 1.61235 A12 1.73598 0.00002 0.00000 0.01262 0.01284 1.74883 A13 1.96915 -0.00001 0.00000 -0.00164 -0.00509 1.96405 A14 1.92278 0.00000 0.00000 -0.00606 -0.00498 1.91780 A15 1.88604 0.00000 0.00000 0.01108 0.01216 1.89820 A16 1.93676 0.00000 0.00000 0.00190 0.00273 1.93948 A17 1.90553 0.00000 0.00000 -0.00011 0.00110 1.90663 A18 1.83817 0.00000 0.00000 -0.00506 -0.00557 1.83260 A19 1.96917 0.00000 0.00000 0.00135 -0.00224 1.96693 A20 1.93669 0.00000 0.00000 -0.00253 -0.00154 1.93515 A21 1.90558 0.00000 0.00000 0.00007 0.00119 1.90677 A22 1.92284 0.00000 0.00000 0.00577 0.00699 1.92984 A23 1.88582 0.00000 0.00000 -0.01045 -0.00946 1.87637 A24 1.83831 0.00000 0.00000 0.00577 0.00524 1.84355 A25 2.10567 0.00001 0.00000 -0.01889 -0.02053 2.08514 A26 2.07703 -0.00001 0.00000 -0.00348 -0.00345 2.07357 A27 1.69948 -0.00001 0.00000 0.01817 0.01866 1.71814 A28 2.02363 0.00001 0.00000 0.00321 0.00357 2.02720 A29 1.64413 -0.00001 0.00000 0.03589 0.03574 1.67986 A30 1.73596 0.00001 0.00000 -0.00836 -0.00825 1.72770 A31 1.54477 0.00001 0.00000 -0.03067 -0.02986 1.51491 A32 1.86789 0.00001 0.00000 -0.01968 -0.02080 1.84709 A33 1.78622 -0.00003 0.00000 -0.00763 -0.00688 1.77934 A34 2.22110 -0.00001 0.00000 0.01842 0.01761 2.23871 A35 2.03229 0.00004 0.00000 0.01499 0.01441 2.04670 A36 1.90199 -0.00003 0.00000 -0.00084 -0.00153 1.90046 A37 1.86873 0.00001 0.00000 0.02198 0.02077 1.88950 A38 1.54598 0.00001 0.00000 0.03781 0.03836 1.58434 A39 1.78629 -0.00004 0.00000 -0.03315 -0.03245 1.75385 A40 2.22046 0.00000 0.00000 -0.00976 -0.01064 2.20983 A41 1.90176 -0.00002 0.00000 -0.00742 -0.00741 1.89435 A42 2.03196 0.00003 0.00000 -0.00008 0.00021 2.03217 A43 1.84776 0.00008 0.00000 0.00310 0.00245 1.85020 A44 1.84767 0.00007 0.00000 -0.00004 -0.00103 1.84664 A45 1.87322 -0.00010 0.00000 -0.01020 -0.01053 1.86269 A46 1.91803 0.00001 0.00000 0.00125 0.00133 1.91935 A47 1.91215 0.00004 0.00000 0.00784 0.00788 1.92003 A48 1.91803 0.00000 0.00000 0.00036 0.00040 1.91843 A49 1.91191 0.00004 0.00000 -0.00165 -0.00152 1.91039 A50 1.92964 0.00000 0.00000 0.00209 0.00207 1.93171 D1 -0.00023 0.00000 0.00000 0.00945 0.00951 0.00928 D2 2.89345 -0.00001 0.00000 0.00599 0.00619 2.89964 D3 -2.89368 0.00001 0.00000 0.01526 0.01516 -2.87852 D4 0.00000 0.00000 0.00000 0.01180 0.01184 0.01183 D5 0.58189 -0.00001 0.00000 0.03085 0.03017 0.61206 D6 -2.98733 0.00000 0.00000 -0.01889 -0.01904 -3.00637 D7 -1.15216 0.00000 0.00000 -0.01865 -0.01842 -1.17058 D8 -2.80879 -0.00002 0.00000 0.02464 0.02412 -2.78468 D9 -0.09483 -0.00001 0.00000 -0.02510 -0.02510 -0.11992 D10 1.74034 -0.00001 0.00000 -0.02486 -0.02447 1.71587 D11 -0.58073 0.00001 0.00000 0.03679 0.03756 -0.54317 D12 2.98667 0.00000 0.00000 -0.01791 -0.01753 2.96914 D13 1.15195 -0.00001 0.00000 -0.01363 -0.01401 1.13794 D14 2.80972 0.00002 0.00000 0.03953 0.04015 2.84987 D15 0.09393 0.00001 0.00000 -0.01517 -0.01494 0.07899 D16 -1.74079 0.00000 0.00000 -0.01089 -0.01142 -1.75221 D17 0.54947 -0.00001 0.00000 -0.12796 -0.12794 0.42153 D18 2.72454 -0.00001 0.00000 -0.13131 -0.13186 2.59268 D19 -1.55901 -0.00001 0.00000 -0.13438 -0.13443 -1.69343 D20 -3.00554 -0.00001 0.00000 -0.07579 -0.07532 -3.08086 D21 -0.83047 -0.00001 0.00000 -0.07914 -0.07924 -0.90971 D22 1.16917 -0.00001 0.00000 -0.08220 -0.08181 1.08736 D23 -1.21427 0.00001 0.00000 -0.07719 -0.07648 -1.29074 D24 0.96081 0.00001 0.00000 -0.08054 -0.08040 0.88041 D25 2.96044 0.00001 0.00000 -0.08361 -0.08297 2.87748 D26 3.03988 0.00000 0.00000 -0.06246 -0.06255 2.97733 D27 -0.99685 0.00000 0.00000 -0.05838 -0.05806 -1.05491 D28 1.00201 -0.00004 0.00000 -0.07012 -0.07030 0.93171 D29 -1.11972 0.00000 0.00000 -0.05139 -0.05184 -1.17155 D30 1.12674 0.00000 0.00000 -0.04731 -0.04734 1.07939 D31 3.12560 -0.00004 0.00000 -0.05905 -0.05958 3.06601 D32 0.92559 0.00001 0.00000 -0.05514 -0.05531 0.87029 D33 -3.11114 0.00001 0.00000 -0.05105 -0.05081 3.12123 D34 -1.11228 -0.00003 0.00000 -0.06280 -0.06305 -1.17534 D35 0.00161 0.00000 0.00000 0.15836 0.15818 0.15979 D36 2.16908 0.00000 0.00000 0.16503 0.16454 2.33362 D37 -2.09549 0.00000 0.00000 0.17064 0.17073 -1.92477 D38 -2.16581 0.00000 0.00000 0.16611 0.16645 -1.99936 D39 0.00166 0.00000 0.00000 0.17278 0.17280 0.17447 D40 2.02028 0.00000 0.00000 0.17839 0.17899 2.19927 D41 2.09893 0.00000 0.00000 0.17123 0.17100 2.26993 D42 -2.01678 0.00000 0.00000 0.17790 0.17735 -1.83943 D43 0.00183 0.00000 0.00000 0.18351 0.18354 0.18537 D44 -0.55215 0.00001 0.00000 -0.12223 -0.12214 -0.67429 D45 3.00462 0.00000 0.00000 -0.07259 -0.07275 2.93186 D46 1.21295 -0.00001 0.00000 -0.08225 -0.08282 1.13013 D47 -2.72721 0.00001 0.00000 -0.12433 -0.12382 -2.85103 D48 0.82956 0.00000 0.00000 -0.07468 -0.07443 0.75513 D49 -0.96211 -0.00001 0.00000 -0.08434 -0.08450 -1.04660 D50 1.55626 0.00001 0.00000 -0.12844 -0.12845 1.42780 D51 -1.17016 0.00000 0.00000 -0.07880 -0.07907 -1.24922 D52 -2.96182 -0.00001 0.00000 -0.08846 -0.08913 -3.05095 D53 0.99575 0.00000 0.00000 -0.05424 -0.05474 0.94101 D54 -3.04103 0.00001 0.00000 -0.04582 -0.04548 -3.08651 D55 -1.00321 0.00004 0.00000 -0.03984 -0.03980 -1.04301 D56 -1.12761 -0.00001 0.00000 -0.04503 -0.04502 -1.17264 D57 1.11879 0.00000 0.00000 -0.03662 -0.03576 1.08303 D58 -3.12657 0.00003 0.00000 -0.03064 -0.03009 3.12653 D59 3.11017 -0.00001 0.00000 -0.05501 -0.05539 3.05477 D60 -0.92661 -0.00001 0.00000 -0.04659 -0.04614 -0.97275 D61 1.11121 0.00002 0.00000 -0.04062 -0.04046 1.07075 D62 0.00064 0.00000 0.00000 0.06607 0.06620 0.06684 D63 -1.77221 -0.00002 0.00000 0.00153 0.00219 -1.77002 D64 1.92052 -0.00005 0.00000 0.03509 0.03527 1.95579 D65 1.77146 0.00003 0.00000 0.01706 0.01647 1.78793 D66 -0.00139 0.00001 0.00000 -0.04748 -0.04754 -0.04892 D67 -2.59184 -0.00003 0.00000 -0.01392 -0.01446 -2.60630 D68 -1.91886 0.00004 0.00000 0.08461 0.08446 -1.83440 D69 2.59148 0.00002 0.00000 0.02007 0.02045 2.61193 D70 0.00102 -0.00001 0.00000 0.05363 0.05353 0.05455 D71 -2.15785 0.00001 0.00000 -0.04292 -0.04222 -2.20007 D72 2.47539 0.00000 0.00000 -0.00770 -0.00792 2.46746 D73 -0.18410 0.00000 0.00000 -0.06895 -0.06927 -0.25337 D74 2.15714 0.00000 0.00000 -0.00858 -0.00923 2.14791 D75 0.18250 0.00002 0.00000 -0.01497 -0.01492 0.16759 D76 -2.47475 -0.00001 0.00000 0.01763 0.01790 -2.45686 D77 -0.29489 0.00000 0.00000 -0.02656 -0.02649 -0.32138 D78 1.79031 -0.00005 0.00000 -0.03147 -0.03147 1.75883 D79 -2.36946 -0.00001 0.00000 -0.02302 -0.02290 -2.39236 D80 0.29550 -0.00001 0.00000 0.05860 0.05865 0.35415 D81 -1.78970 0.00003 0.00000 0.06294 0.06303 -1.72667 D82 2.37022 0.00000 0.00000 0.06118 0.06118 2.43140 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.279103 0.001800 NO RMS Displacement 0.059722 0.001200 NO Predicted change in Energy=-3.853254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747302 0.694702 1.516579 2 6 0 -0.807066 -0.716273 1.525331 3 6 0 -1.157829 -1.376318 0.364667 4 6 0 -2.101296 -0.763854 -0.646867 5 6 0 -2.131631 0.792291 -0.569425 6 6 0 -1.056253 1.353742 0.339446 7 1 0 -0.245517 1.219969 2.324976 8 1 0 -0.359879 -1.269465 2.347302 9 1 0 -1.047640 -2.458856 0.321233 10 1 0 -1.838115 -1.105043 -1.657855 11 1 0 -2.059931 1.235135 -1.570922 12 1 0 -0.891629 2.428522 0.281084 13 1 0 -3.102998 1.116260 -0.171438 14 1 0 -3.112585 -1.155062 -0.468952 15 6 0 0.732753 -0.717418 -0.854133 16 1 0 0.413926 -1.418734 -1.611761 17 6 0 0.692745 0.662720 -0.894740 18 1 0 0.367073 1.274858 -1.725703 19 8 0 1.758792 1.162934 -0.129928 20 8 0 1.770587 -1.114014 -0.013408 21 6 0 2.572147 0.044646 0.185929 22 1 0 3.450020 0.015028 -0.484620 23 1 0 2.887021 0.094394 1.232853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412268 0.000000 3 C 2.405111 1.380520 0.000000 4 C 2.939589 2.528980 1.512760 0.000000 5 C 2.505455 2.901421 2.554151 1.558366 0.000000 6 C 1.383990 2.398621 2.732066 2.559129 1.515820 7 H 1.086830 2.168825 3.378732 4.026328 3.481076 8 H 2.167521 1.087029 2.139856 3.500461 3.987134 9 H 3.385851 2.131742 1.088998 2.218207 3.540942 10 H 3.808672 3.368513 2.151040 1.098986 2.206968 11 H 3.398194 3.868391 3.373423 2.202622 1.097382 12 H 2.133872 3.383052 3.815056 3.537746 2.222211 13 H 2.928552 3.392419 3.206873 2.182720 1.098592 14 H 3.599795 3.079792 2.136574 1.098819 2.182785 15 C 3.131281 2.834236 2.343912 2.841998 3.250381 16 H 3.949883 3.438840 2.525565 2.772405 3.529158 17 C 2.808775 3.163511 3.027937 3.146938 2.846001 18 H 3.477184 3.989039 3.704552 3.378324 2.795240 19 O 3.034920 3.585378 3.898603 4.345114 3.932674 20 O 3.457178 3.028235 2.964349 3.938954 4.378408 21 C 3.634824 3.713769 3.995473 4.815422 4.822350 22 H 4.699390 4.764188 4.887678 5.608038 5.636147 23 H 3.694479 3.793284 4.390621 5.399374 5.377931 6 7 8 9 10 6 C 0.000000 7 H 2.148841 0.000000 8 H 3.376039 2.492159 0.000000 9 H 3.812652 4.265225 2.447984 0.000000 10 H 3.262842 4.879035 4.272411 2.524767 0.000000 11 H 2.161236 4.297714 4.951331 4.272067 2.352274 12 H 1.088879 2.460804 4.269323 4.890032 4.140217 13 H 2.122867 3.795792 4.422718 4.153153 2.956949 14 H 3.343068 4.654769 3.939767 2.566763 1.743636 15 C 2.985779 3.849313 3.427505 2.753887 2.721321 16 H 3.695302 4.784925 4.036736 2.637138 2.274251 17 C 2.249382 3.399622 3.918187 3.775151 3.180029 18 H 2.509366 4.097106 4.857099 4.486867 3.245209 19 O 2.860280 3.169710 4.067187 4.604017 4.518409 20 O 3.768999 3.870425 3.183709 3.140539 3.965730 21 C 3.860387 3.727752 3.872364 4.403259 4.916476 22 H 4.772603 4.796114 4.917828 5.196003 5.531312 23 H 4.234802 3.503205 3.693842 4.778252 5.667606 11 12 13 14 15 11 H 0.000000 12 H 2.493797 0.000000 13 H 1.749479 2.610931 0.000000 14 H 2.834688 4.282204 2.290744 0.000000 15 C 3.482146 3.718100 4.305977 3.889283 0.000000 16 H 3.628314 4.482043 4.568312 3.716425 1.080507 17 C 2.891731 2.647803 3.890570 4.238651 1.381314 18 H 2.432259 2.634856 3.805560 4.426279 2.205112 19 O 4.082196 2.965700 4.862192 5.405401 2.261184 20 O 4.755757 4.441135 5.361989 4.904546 1.393272 21 C 5.095090 4.205908 5.786479 5.846738 2.246295 22 H 5.747023 5.026049 6.652281 6.666119 2.838407 23 H 5.799550 4.542270 6.236712 6.360232 3.107317 16 17 18 19 20 16 H 0.000000 17 C 2.219078 0.000000 18 H 2.696407 1.082255 0.000000 19 O 3.266421 1.404140 2.120355 0.000000 20 O 2.118517 2.257271 3.257072 2.279958 0.000000 21 C 3.167189 2.254332 3.167035 1.418408 1.422929 22 H 3.541749 2.861864 3.554156 2.074547 2.077804 23 H 4.061722 3.108777 4.061612 2.066846 2.063938 21 22 23 21 C 0.000000 22 H 1.105067 0.000000 23 H 1.094381 1.809138 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 0.750186 -0.632568 1.491321 2 6 0 0.832275 0.776005 1.430640 3 6 0 1.169522 1.373586 0.232726 4 6 0 2.082339 0.697582 -0.766388 5 6 0 2.089803 -0.853335 -0.614383 6 6 0 1.024574 -1.352460 0.341584 7 1 0 0.256870 -1.109949 2.333904 8 1 0 0.410760 1.375428 2.233541 9 1 0 1.075487 2.454475 0.139163 10 1 0 1.803903 0.994150 -1.787315 11 1 0 1.990661 -1.342523 -1.591682 12 1 0 0.841925 -2.425907 0.338529 13 1 0 3.063907 -1.173966 -0.220403 14 1 0 3.103080 1.079964 -0.627556 15 6 0 -0.755740 0.688518 -0.915303 16 1 0 -0.441516 1.347211 -1.712098 17 6 0 -0.738259 -0.692452 -0.889890 18 1 0 -0.439328 -1.349150 -1.696526 19 8 0 -1.796147 -1.137496 -0.080930 20 8 0 -1.769781 1.142301 -0.074465 21 6 0 -2.585195 0.008086 0.196429 22 1 0 -3.476041 0.020094 -0.457346 23 1 0 -2.879307 0.013950 1.250532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9605254 1.0053499 0.9329363 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 650.0772237578 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Endo_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 0.020886 0.003260 0.007139 Ang= 2.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490213949 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 0.000470717 -0.000774524 0.000044267 2 6 -0.000296145 0.000778068 0.000424787 3 6 0.000434097 -0.000654015 -0.000264558 4 6 -0.000700581 0.001080604 -0.000092899 5 6 0.000268406 -0.000865681 -0.000188977 6 6 -0.001340920 0.000318222 0.000474450 7 1 0.000023400 -0.000103924 0.000056114 8 1 -0.000234175 0.000016668 0.000215236 9 1 -0.000166214 -0.000035268 -0.000125214 10 1 -0.000230217 0.000120401 -0.000132326 11 1 0.000198533 -0.000100199 -0.000218711 12 1 0.000090957 -0.000009419 -0.000325245 13 1 -0.000217469 -0.000221302 -0.000215298 14 1 -0.000053468 0.000253140 0.000356708 15 6 0.001456493 -0.001304364 0.003901225 16 1 0.000661608 -0.000159535 -0.000006760 17 6 0.004247192 0.001821221 0.002229094 18 1 0.000521126 0.000367504 0.000331442 19 8 -0.001786377 0.001208899 -0.001856689 20 8 0.000583016 -0.001028754 -0.002152669 21 6 -0.003164673 -0.000700676 -0.002091059 22 1 -0.000090345 -0.000138355 0.000269331 23 1 -0.000674959 0.000131288 -0.000632249 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247192 RMS 0.001104372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004183204 RMS 0.000662505 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 --- -0.03889 0.00058 0.00225 0.00410 0.00495 Eigenvalues --- 0.01343 0.01459 0.01499 0.01620 0.02297 Eigenvalues --- 0.02370 0.02528 0.02878 0.03202 0.03489 Eigenvalues --- 0.03603 0.04078 0.04362 0.04639 0.05180 Eigenvalues --- 0.05184 0.05473 0.07130 0.07196 0.07503 Eigenvalues --- 0.07517 0.07949 0.08522 0.09123 0.09422 Eigenvalues --- 0.09631 0.10226 0.10657 0.10960 0.11801 Eigenvalues --- 0.11861 0.12608 0.14545 0.18517 0.18959 Eigenvalues --- 0.23028 0.25492 0.25715 0.25831 0.28628 Eigenvalues --- 0.29009 0.29881 0.30410 0.31505 0.31906 Eigenvalues --- 0.31948 0.32771 0.33994 0.35271 0.35273 Eigenvalues --- 0.35972 0.36064 0.37849 0.38794 0.39253 Eigenvalues --- 0.41498 0.41539 0.43829 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D76 1 0.56526 0.56338 -0.17296 0.17138 -0.15786 D72 R18 D11 D65 D5 1 0.15443 -0.12201 0.11846 -0.11765 -0.11488 RFO step: Lambda0=8.167439431D-07 Lambda=-5.92086657D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03103769 RMS(Int)= 0.00063359 Iteration 2 RMS(Cart)= 0.00072285 RMS(Int)= 0.00022809 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00022809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66880 -0.00032 0.00000 -0.00201 -0.00179 2.66701 R2 2.61536 0.00053 0.00000 -0.00243 -0.00233 2.61303 R3 2.05381 0.00000 0.00000 0.00047 0.00047 2.05428 R4 2.60880 0.00056 0.00000 0.00478 0.00490 2.61371 R5 2.05419 0.00006 0.00000 0.00002 0.00002 2.05420 R6 2.85870 0.00064 0.00000 0.00410 0.00403 2.86273 R7 2.05791 0.00002 0.00000 0.00012 0.00012 2.05803 R8 4.42935 0.00066 0.00000 -0.07054 -0.07059 4.35876 R9 2.94489 -0.00126 0.00000 -0.00235 -0.00253 2.94236 R10 2.07678 0.00003 0.00000 -0.00052 -0.00052 2.07626 R11 2.07647 0.00002 0.00000 -0.00039 -0.00039 2.07607 R12 2.86448 0.00018 0.00000 -0.00188 -0.00194 2.86255 R13 2.07375 0.00017 0.00000 0.00106 0.00106 2.07481 R14 2.07604 0.00005 0.00000 0.00056 0.00056 2.07659 R15 2.05768 0.00002 0.00000 -0.00014 -0.00014 2.05755 R16 4.25072 0.00068 0.00000 0.08593 0.08595 4.33666 R17 2.04186 -0.00009 0.00000 0.00168 0.00168 2.04354 R18 2.61031 0.00230 0.00000 0.00496 0.00494 2.61524 R19 2.63290 -0.00307 0.00000 -0.00150 -0.00149 2.63141 R20 2.04516 -0.00020 0.00000 -0.00152 -0.00152 2.04364 R21 2.65344 -0.00418 0.00000 -0.02085 -0.02084 2.63259 R22 2.68040 -0.00048 0.00000 0.00435 0.00432 2.68472 R23 2.68895 -0.00130 0.00000 -0.00532 -0.00534 2.68361 R24 2.08827 -0.00023 0.00000 -0.00097 -0.00097 2.08730 R25 2.06808 -0.00079 0.00000 -0.00179 -0.00179 2.06629 A1 2.06187 0.00006 0.00000 0.00596 0.00580 2.06768 A2 2.09184 -0.00012 0.00000 -0.00175 -0.00168 2.09016 A3 2.10083 0.00011 0.00000 -0.00225 -0.00218 2.09865 A4 2.07512 -0.00007 0.00000 -0.00462 -0.00474 2.07038 A5 2.08945 -0.00001 0.00000 0.00054 0.00062 2.09008 A6 2.09088 0.00012 0.00000 0.00365 0.00370 2.09458 A7 2.12595 -0.00030 0.00000 -0.01141 -0.01213 2.11381 A8 2.07499 0.00026 0.00000 0.00096 0.00082 2.07581 A9 1.66879 0.00009 0.00000 0.02228 0.02247 1.69126 A10 2.02517 -0.00005 0.00000 -0.00356 -0.00359 2.02158 A11 1.61235 0.00023 0.00000 0.01972 0.01973 1.63207 A12 1.74883 -0.00010 0.00000 -0.00410 -0.00404 1.74479 A13 1.96405 0.00021 0.00000 0.00476 0.00383 1.96789 A14 1.91780 0.00005 0.00000 0.00149 0.00178 1.91958 A15 1.89820 0.00000 0.00000 -0.00718 -0.00689 1.89130 A16 1.93948 -0.00017 0.00000 -0.00266 -0.00245 1.93703 A17 1.90663 -0.00019 0.00000 -0.00084 -0.00050 1.90613 A18 1.83260 0.00011 0.00000 0.00420 0.00406 1.83666 A19 1.96693 0.00023 0.00000 0.00360 0.00266 1.96959 A20 1.93515 -0.00010 0.00000 0.00052 0.00077 1.93592 A21 1.90677 -0.00032 0.00000 -0.00276 -0.00246 1.90431 A22 1.92984 0.00002 0.00000 -0.00332 -0.00300 1.92684 A23 1.87637 0.00009 0.00000 0.00450 0.00477 1.88113 A24 1.84355 0.00007 0.00000 -0.00285 -0.00300 1.84055 A25 2.08514 -0.00013 0.00000 0.01342 0.01272 2.09786 A26 2.07357 0.00026 0.00000 0.00431 0.00425 2.07782 A27 1.71814 0.00007 0.00000 -0.01631 -0.01614 1.70199 A28 2.02720 -0.00011 0.00000 -0.00046 -0.00053 2.02667 A29 1.67986 0.00022 0.00000 -0.02312 -0.02301 1.65685 A30 1.72770 -0.00034 0.00000 0.00231 0.00232 1.73002 A31 1.51491 0.00007 0.00000 0.02431 0.02475 1.53966 A32 1.84709 -0.00019 0.00000 0.01938 0.01906 1.86616 A33 1.77934 0.00070 0.00000 0.01371 0.01391 1.79325 A34 2.23871 -0.00014 0.00000 -0.01618 -0.01685 2.22186 A35 2.04670 -0.00067 0.00000 -0.01156 -0.01228 2.03442 A36 1.90046 0.00052 0.00000 -0.00011 -0.00074 1.89972 A37 1.88950 -0.00041 0.00000 -0.01904 -0.01935 1.87015 A38 1.58434 -0.00006 0.00000 -0.02952 -0.02929 1.55504 A39 1.75385 0.00043 0.00000 0.01754 0.01773 1.77158 A40 2.20983 0.00010 0.00000 0.01084 0.01021 2.22004 A41 1.89435 0.00073 0.00000 0.00833 0.00830 1.90265 A42 2.03217 -0.00085 0.00000 0.00056 0.00053 2.03270 A43 1.85020 -0.00201 0.00000 -0.00473 -0.00496 1.84524 A44 1.84664 -0.00211 0.00000 0.00012 -0.00018 1.84646 A45 1.86269 0.00282 0.00000 0.00982 0.00962 1.87231 A46 1.91935 -0.00038 0.00000 -0.00094 -0.00092 1.91843 A47 1.92003 -0.00110 0.00000 -0.00860 -0.00854 1.91149 A48 1.91843 -0.00052 0.00000 -0.00066 -0.00067 1.91776 A49 1.91039 -0.00095 0.00000 0.00160 0.00172 1.91211 A50 1.93171 0.00020 0.00000 -0.00088 -0.00090 1.93081 D1 0.00928 0.00014 0.00000 0.00742 0.00745 0.01673 D2 2.89964 0.00031 0.00000 0.00604 0.00614 2.90577 D3 -2.87852 -0.00012 0.00000 -0.00079 -0.00084 -2.87936 D4 0.01183 0.00005 0.00000 -0.00217 -0.00215 0.00969 D5 0.61206 -0.00017 0.00000 -0.02533 -0.02556 0.58651 D6 -3.00637 -0.00016 0.00000 0.01415 0.01411 -2.99226 D7 -1.17058 -0.00044 0.00000 0.00823 0.00825 -1.16233 D8 -2.78468 0.00005 0.00000 -0.01700 -0.01715 -2.80182 D9 -0.11992 0.00007 0.00000 0.02249 0.02252 -0.09741 D10 1.71587 -0.00021 0.00000 0.01657 0.01666 1.73252 D11 -0.54317 -0.00010 0.00000 -0.02912 -0.02886 -0.57203 D12 2.96914 0.00019 0.00000 0.01531 0.01547 2.98461 D13 1.13794 0.00019 0.00000 0.00655 0.00645 1.14439 D14 2.84987 -0.00024 0.00000 -0.02729 -0.02709 2.82278 D15 0.07899 0.00004 0.00000 0.01714 0.01724 0.09623 D16 -1.75221 0.00004 0.00000 0.00839 0.00822 -1.74399 D17 0.42153 0.00017 0.00000 0.07063 0.07060 0.49213 D18 2.59268 0.00013 0.00000 0.07171 0.07152 2.66421 D19 -1.69343 0.00028 0.00000 0.07356 0.07351 -1.61992 D20 -3.08086 -0.00004 0.00000 0.02835 0.02853 -3.05233 D21 -0.90971 -0.00008 0.00000 0.02944 0.02945 -0.88025 D22 1.08736 0.00007 0.00000 0.03129 0.03144 1.11880 D23 -1.29074 -0.00005 0.00000 0.03326 0.03347 -1.25727 D24 0.88041 -0.00009 0.00000 0.03435 0.03440 0.91481 D25 2.87748 0.00006 0.00000 0.03620 0.03638 2.91386 D26 2.97733 0.00010 0.00000 0.03513 0.03501 3.01233 D27 -1.05491 -0.00006 0.00000 0.02893 0.02908 -1.02583 D28 0.93171 0.00073 0.00000 0.04125 0.04120 0.97291 D29 -1.17155 -0.00017 0.00000 0.02889 0.02880 -1.14275 D30 1.07939 -0.00032 0.00000 0.02269 0.02287 1.10227 D31 3.06601 0.00047 0.00000 0.03501 0.03499 3.10100 D32 0.87029 -0.00018 0.00000 0.02908 0.02897 0.89925 D33 3.12123 -0.00033 0.00000 0.02288 0.02304 -3.13891 D34 -1.17534 0.00046 0.00000 0.03519 0.03516 -1.14018 D35 0.15979 -0.00013 0.00000 -0.08423 -0.08428 0.07551 D36 2.33362 -0.00002 0.00000 -0.08551 -0.08564 2.24797 D37 -1.92477 -0.00017 0.00000 -0.09032 -0.09030 -2.01507 D38 -1.99936 -0.00022 0.00000 -0.08770 -0.08760 -2.08696 D39 0.17447 -0.00010 0.00000 -0.08897 -0.08897 0.08550 D40 2.19927 -0.00026 0.00000 -0.09378 -0.09362 2.10565 D41 2.26993 -0.00014 0.00000 -0.09079 -0.09084 2.17909 D42 -1.83943 -0.00002 0.00000 -0.09206 -0.09220 -1.93163 D43 0.18537 -0.00018 0.00000 -0.09687 -0.09686 0.08851 D44 -0.67429 0.00012 0.00000 0.06831 0.06833 -0.60597 D45 2.93186 0.00001 0.00000 0.02871 0.02865 2.96051 D46 1.13013 0.00031 0.00000 0.03844 0.03823 1.16836 D47 -2.85103 0.00007 0.00000 0.06749 0.06764 -2.78339 D48 0.75513 -0.00004 0.00000 0.02789 0.02796 0.78309 D49 -1.04660 0.00025 0.00000 0.03762 0.03755 -1.00906 D50 1.42780 -0.00007 0.00000 0.07009 0.07011 1.49791 D51 -1.24922 -0.00019 0.00000 0.03049 0.03043 -1.21880 D52 -3.05095 0.00011 0.00000 0.04022 0.04001 -3.01094 D53 0.94101 0.00010 0.00000 0.02766 0.02735 0.96836 D54 -3.08651 0.00007 0.00000 0.02113 0.02138 -3.06513 D55 -1.04301 -0.00076 0.00000 0.01729 0.01729 -1.02572 D56 -1.17264 0.00016 0.00000 0.02287 0.02262 -1.15002 D57 1.08303 0.00013 0.00000 0.01634 0.01665 1.09968 D58 3.12653 -0.00070 0.00000 0.01250 0.01255 3.13908 D59 3.05477 0.00030 0.00000 0.02833 0.02803 3.08280 D60 -0.97275 0.00027 0.00000 0.02180 0.02206 -0.95069 D61 1.07075 -0.00056 0.00000 0.01796 0.01797 1.08872 D62 0.06684 -0.00004 0.00000 -0.03331 -0.03321 0.03362 D63 -1.77002 0.00034 0.00000 0.01729 0.01763 -1.75239 D64 1.95579 0.00060 0.00000 -0.01812 -0.01813 1.93767 D65 1.78793 -0.00016 0.00000 0.00890 0.00857 1.79650 D66 -0.04892 0.00021 0.00000 0.05951 0.05942 0.01049 D67 -2.60630 0.00048 0.00000 0.02409 0.02366 -2.58264 D68 -1.83440 -0.00096 0.00000 -0.05773 -0.05770 -1.89211 D69 2.61193 -0.00059 0.00000 -0.00713 -0.00686 2.60507 D70 0.05455 -0.00032 0.00000 -0.04254 -0.04261 0.01194 D71 -2.20007 0.00020 0.00000 0.02306 0.02313 -2.17694 D72 2.46746 -0.00009 0.00000 -0.00936 -0.00950 2.45796 D73 -0.25337 0.00049 0.00000 0.05086 0.05063 -0.20274 D74 2.14791 0.00014 0.00000 0.00574 0.00558 2.15349 D75 0.16759 0.00015 0.00000 0.01616 0.01616 0.18375 D76 -2.45686 0.00010 0.00000 -0.01872 -0.01858 -2.47544 D77 -0.32138 -0.00046 0.00000 0.01359 0.01370 -0.30768 D78 1.75883 0.00036 0.00000 0.01803 0.01804 1.77687 D79 -2.39236 -0.00036 0.00000 0.01064 0.01075 -2.38161 D80 0.35415 0.00019 0.00000 -0.03896 -0.03902 0.31513 D81 -1.72667 -0.00072 0.00000 -0.04321 -0.04318 -1.76985 D82 2.43140 -0.00002 0.00000 -0.04273 -0.04275 2.38866 Item Value Threshold Converged? Maximum Force 0.004183 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.143686 0.001800 NO RMS Displacement 0.031044 0.001200 NO Predicted change in Energy=-3.466688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770447 0.702589 1.526022 2 6 0 -0.798313 -0.708451 1.530126 3 6 0 -1.125383 -1.368122 0.359287 4 6 0 -2.104776 -0.769306 -0.629200 5 6 0 -2.126540 0.787018 -0.587663 6 6 0 -1.091394 1.364792 0.355339 7 1 0 -0.287788 1.235089 2.341635 8 1 0 -0.344891 -1.254567 2.353422 9 1 0 -1.005751 -2.449592 0.312754 10 1 0 -1.885119 -1.132822 -1.642499 11 1 0 -2.004344 1.207809 -1.594378 12 1 0 -0.938374 2.441258 0.297814 13 1 0 -3.115610 1.124006 -0.247473 14 1 0 -3.108283 -1.151246 -0.396735 15 6 0 0.721601 -0.709445 -0.855209 16 1 0 0.404605 -1.383662 -1.639021 17 6 0 0.712084 0.674142 -0.884365 18 1 0 0.377258 1.308775 -1.693479 19 8 0 1.774142 1.151543 -0.119595 20 8 0 1.781138 -1.135277 -0.058301 21 6 0 2.577617 0.017264 0.174016 22 1 0 3.462533 0.001727 -0.486833 23 1 0 2.881427 0.046642 1.223986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411321 0.000000 3 C 2.403143 1.383114 0.000000 4 C 2.931192 2.524527 1.514892 0.000000 5 C 2.512723 2.913012 2.558057 1.557030 0.000000 6 C 1.382757 2.400907 2.733128 2.559420 1.514795 7 H 1.087079 2.167147 3.377569 4.018072 3.487486 8 H 2.167060 1.087038 2.144444 3.496957 3.999040 9 H 3.385799 2.134619 1.089061 2.217768 3.541548 10 H 3.827629 3.380353 2.153999 1.098712 2.203803 11 H 3.393324 3.858638 3.350343 2.202416 1.097941 12 H 2.135336 3.385096 3.814463 3.539430 2.220882 13 H 2.970297 3.447843 3.246516 2.179938 1.098886 14 H 3.549532 3.040530 2.133189 1.098610 2.181087 15 C 3.144886 2.828421 2.306557 2.836031 3.228450 16 H 3.968713 3.456359 2.516811 2.773836 3.496269 17 C 2.829960 3.165854 3.015593 3.175429 2.856319 18 H 3.471293 3.980302 3.692906 3.407580 2.786407 19 O 3.063421 3.577525 3.871084 4.358367 3.945540 20 O 3.521139 3.059224 2.945584 3.944641 4.386957 21 C 3.675204 3.709798 3.958008 4.815460 4.827191 22 H 4.739294 4.767315 4.862240 5.622249 5.644872 23 H 3.722590 3.768869 4.336334 5.381662 5.376798 6 7 8 9 10 6 C 0.000000 7 H 2.146619 0.000000 8 H 3.377964 2.490338 0.000000 9 H 3.815583 4.267166 2.455433 0.000000 10 H 3.295365 4.902222 4.284216 2.515986 0.000000 11 H 2.158592 4.294125 4.939859 4.243928 2.344159 12 H 1.088808 2.460754 4.270464 4.891337 4.175546 13 H 2.125750 3.835674 4.483208 4.187596 2.924633 14 H 3.311179 4.598745 3.900048 2.570936 1.745966 15 C 3.009125 3.875550 3.424891 2.715878 2.755733 16 H 3.710725 4.814860 4.064236 2.633388 2.303425 17 C 2.294863 3.423665 3.914126 3.760554 3.253513 18 H 2.521455 4.090215 4.844547 4.479175 3.329015 19 O 2.912445 3.211883 4.049134 4.569782 4.574685 20 O 3.830520 3.957118 3.217241 3.103523 3.993887 21 C 3.912844 3.793707 3.861142 4.352603 4.953628 22 H 4.827572 4.856575 4.913431 5.158863 5.587499 23 H 4.274970 3.564473 3.657581 4.708682 5.685757 11 12 13 14 15 11 H 0.000000 12 H 2.497615 0.000000 13 H 1.748167 2.602469 0.000000 14 H 2.866735 4.254055 2.280155 0.000000 15 C 3.413651 3.743248 4.295937 3.882447 0.000000 16 H 3.538467 4.492764 4.540564 3.733319 1.081396 17 C 2.857954 2.691516 3.906309 4.262045 1.383927 18 H 2.385800 2.641714 3.784864 4.458950 2.212347 19 O 4.056490 3.032382 4.891502 5.405341 2.261027 20 O 4.709508 4.507124 5.396137 4.901146 1.392485 21 C 5.053611 4.272384 5.815098 5.832720 2.243257 22 H 5.706841 5.092638 6.677482 6.671812 2.855551 23 H 5.758667 4.602484 6.268202 6.319675 3.091855 16 17 18 19 20 16 H 0.000000 17 C 2.213280 0.000000 18 H 2.693126 1.081449 0.000000 19 O 3.257538 1.393109 2.110241 0.000000 20 O 2.110738 2.258154 3.258540 2.287652 0.000000 21 C 3.157796 2.243184 3.161823 1.420693 1.420106 22 H 3.549332 2.859221 3.561361 2.075477 2.074489 23 H 4.046879 3.089491 4.046659 2.062062 2.061996 21 22 23 21 C 0.000000 22 H 1.104554 0.000000 23 H 1.093435 1.807375 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 0.793881 -0.678632 1.476485 2 6 0 0.826925 0.732137 1.454876 3 6 0 1.124453 1.369781 0.264123 4 6 0 2.074482 0.749690 -0.739783 5 6 0 2.091766 -0.805738 -0.671331 6 6 0 1.080536 -1.362618 0.309434 7 1 0 0.331634 -1.194736 2.314163 8 1 0 0.397993 1.294488 2.280364 9 1 0 1.007493 2.450744 0.201727 10 1 0 1.828700 1.096225 -1.753032 11 1 0 1.940767 -1.243664 -1.666768 12 1 0 0.922139 -2.439297 0.275123 13 1 0 3.088490 -1.140722 -0.352150 14 1 0 3.085299 1.131565 -0.541377 15 6 0 -0.757187 0.697386 -0.888060 16 1 0 -0.459167 1.356420 -1.691972 17 6 0 -0.753443 -0.686527 -0.892988 18 1 0 -0.442996 -1.336647 -1.699523 19 8 0 -1.796054 -1.146074 -0.091407 20 8 0 -1.793155 1.141480 -0.070401 21 6 0 -2.587174 -0.003542 0.203752 22 1 0 -3.489646 0.003980 -0.433057 23 1 0 -2.862465 -0.013216 1.261921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547447 1.0001006 0.9282175 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 649.3190569476 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Endo_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.014046 -0.002687 -0.005414 Ang= -1.75 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) = -500.490538523 A.U. after 11 cycles NFock= 11 Conv=0.93D-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 0.000020073 0.000053705 0.000130909 2 6 -0.000127154 -0.000175106 -0.000317360 3 6 -0.000067488 0.000169598 0.000210092 4 6 0.000157165 -0.000102696 0.000025684 5 6 -0.000138640 0.000096197 0.000110909 6 6 -0.000011147 -0.000072474 -0.000113728 7 1 -0.000046141 0.000006898 0.000004143 8 1 -0.000034955 -0.000026386 0.000024279 9 1 0.000158484 0.000043732 -0.000081165 10 1 -0.000154505 -0.000075826 0.000008558 11 1 0.000147752 -0.000006565 0.000019204 12 1 -0.000085639 0.000012238 0.000017143 13 1 -0.000000807 0.000083024 -0.000160173 14 1 0.000007145 0.000016399 0.000134123 15 6 0.000336759 0.000400734 -0.000173294 16 1 -0.000097548 -0.000033063 0.000080877 17 6 -0.000630028 -0.000352605 0.000120669 18 1 0.000098275 -0.000016799 -0.000056273 19 8 0.000548466 -0.000192941 -0.000064753 20 8 -0.000178185 -0.000156482 -0.000108364 21 6 0.000027286 0.000332841 0.000174873 22 1 0.000011033 0.000092322 -0.000002447 23 1 0.000059798 -0.000096746 0.000016093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630028 RMS 0.000167401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388161 RMS 0.000071005 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00033 0.00304 0.00429 0.00495 Eigenvalues --- 0.01344 0.01460 0.01499 0.01620 0.02298 Eigenvalues --- 0.02373 0.02529 0.02878 0.03202 0.03501 Eigenvalues --- 0.03608 0.04079 0.04362 0.04644 0.05184 Eigenvalues --- 0.05189 0.05478 0.07129 0.07199 0.07503 Eigenvalues --- 0.07518 0.07949 0.08524 0.09137 0.09442 Eigenvalues --- 0.09631 0.10233 0.10657 0.10961 0.11806 Eigenvalues --- 0.11867 0.12626 0.14560 0.18582 0.18974 Eigenvalues --- 0.23092 0.25509 0.25771 0.25877 0.28655 Eigenvalues --- 0.29117 0.29884 0.30414 0.31509 0.31909 Eigenvalues --- 0.31982 0.32772 0.33997 0.35271 0.35274 Eigenvalues --- 0.35973 0.36065 0.37905 0.38794 0.39278 Eigenvalues --- 0.41523 0.41570 0.43840 Eigenvectors required to have negative eigenvalues: R16 R8 D69 D67 D76 1 -0.56615 -0.56272 -0.17246 0.17124 0.15680 D72 R18 D11 D5 D65 1 -0.15535 0.12220 -0.11723 0.11618 0.11449 RFO step: Lambda0=1.943455781D-07 Lambda=-1.80710124D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04803887 RMS(Int)= 0.00145055 Iteration 2 RMS(Cart)= 0.00181072 RMS(Int)= 0.00037898 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00037898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66701 0.00005 0.00000 0.00059 0.00046 2.66747 R2 2.61303 0.00004 0.00000 0.00290 0.00285 2.61588 R3 2.05428 -0.00001 0.00000 -0.00030 -0.00030 2.05399 R4 2.61371 -0.00029 0.00000 -0.00418 -0.00426 2.60944 R5 2.05420 0.00002 0.00000 0.00046 0.00046 2.05466 R6 2.86273 -0.00011 0.00000 -0.00247 -0.00239 2.86034 R7 2.05803 -0.00002 0.00000 -0.00071 -0.00071 2.05731 R8 4.35876 0.00008 0.00000 0.02613 0.02609 4.38485 R9 2.94236 0.00007 0.00000 0.00228 0.00254 2.94490 R10 2.07626 -0.00001 0.00000 -0.00131 -0.00131 2.07496 R11 2.07607 0.00002 0.00000 0.00080 0.00080 2.07688 R12 2.86255 -0.00007 0.00000 0.00050 0.00061 2.86316 R13 2.07481 -0.00001 0.00000 0.00121 0.00121 2.07602 R14 2.07659 -0.00002 0.00000 -0.00104 -0.00104 2.07555 R15 2.05755 0.00000 0.00000 0.00058 0.00058 2.05812 R16 4.33666 0.00009 0.00000 -0.02511 -0.02514 4.31153 R17 2.04354 -0.00001 0.00000 -0.00094 -0.00094 2.04260 R18 2.61524 -0.00028 0.00000 -0.00262 -0.00290 2.61235 R19 2.63141 0.00001 0.00000 -0.00376 -0.00383 2.62758 R20 2.04364 0.00000 0.00000 0.00077 0.00077 2.04441 R21 2.63259 0.00039 0.00000 0.00601 0.00597 2.63857 R22 2.68472 -0.00022 0.00000 -0.00458 -0.00444 2.68028 R23 2.68361 0.00019 0.00000 0.00529 0.00541 2.68902 R24 2.08730 0.00001 0.00000 -0.00008 -0.00008 2.08723 R25 2.06629 0.00003 0.00000 0.00076 0.00076 2.06706 A1 2.06768 -0.00008 0.00000 -0.00050 -0.00096 2.06672 A2 2.09016 0.00004 0.00000 0.00077 0.00098 2.09114 A3 2.09865 0.00003 0.00000 -0.00257 -0.00236 2.09628 A4 2.07038 0.00005 0.00000 0.00040 -0.00011 2.07027 A5 2.09008 -0.00002 0.00000 -0.00028 -0.00005 2.09003 A6 2.09458 -0.00004 0.00000 0.00270 0.00291 2.09750 A7 2.11381 0.00001 0.00000 -0.01022 -0.01081 2.10300 A8 2.07581 0.00000 0.00000 0.00398 0.00395 2.07976 A9 1.69126 0.00006 0.00000 0.00387 0.00419 1.69545 A10 2.02158 -0.00001 0.00000 0.00517 0.00583 2.02741 A11 1.63207 0.00000 0.00000 0.01395 0.01346 1.64554 A12 1.74479 -0.00005 0.00000 -0.01585 -0.01570 1.72909 A13 1.96789 0.00003 0.00000 0.00397 0.00191 1.96979 A14 1.91958 -0.00001 0.00000 0.00562 0.00629 1.92586 A15 1.89130 -0.00003 0.00000 -0.00963 -0.00903 1.88227 A16 1.93703 0.00000 0.00000 -0.00018 0.00036 1.93740 A17 1.90613 0.00002 0.00000 -0.00198 -0.00133 1.90480 A18 1.83666 -0.00001 0.00000 0.00168 0.00138 1.83804 A19 1.96959 -0.00007 0.00000 -0.00048 -0.00250 1.96708 A20 1.93592 0.00003 0.00000 0.00058 0.00110 1.93702 A21 1.90431 0.00006 0.00000 0.00317 0.00380 1.90811 A22 1.92684 -0.00001 0.00000 -0.00814 -0.00750 1.91934 A23 1.88113 0.00002 0.00000 0.00800 0.00860 1.88973 A24 1.84055 -0.00002 0.00000 -0.00287 -0.00316 1.83740 A25 2.09786 0.00001 0.00000 0.01085 0.01034 2.10820 A26 2.07782 0.00001 0.00000 -0.00330 -0.00338 2.07444 A27 1.70199 0.00001 0.00000 0.00442 0.00477 1.70677 A28 2.02667 -0.00004 0.00000 -0.00745 -0.00681 2.01986 A29 1.65685 -0.00001 0.00000 -0.01506 -0.01561 1.64124 A30 1.73002 0.00003 0.00000 0.01047 0.01060 1.74062 A31 1.53966 -0.00005 0.00000 -0.00458 -0.00424 1.53542 A32 1.86616 -0.00002 0.00000 -0.00759 -0.00825 1.85791 A33 1.79325 0.00003 0.00000 -0.01503 -0.01464 1.77861 A34 2.22186 0.00003 0.00000 0.00652 0.00611 2.22797 A35 2.03442 -0.00005 0.00000 0.00005 -0.00010 2.03431 A36 1.89972 0.00004 0.00000 0.00719 0.00737 1.90709 A37 1.87015 0.00005 0.00000 0.00929 0.00860 1.87875 A38 1.55504 -0.00003 0.00000 -0.00102 -0.00064 1.55440 A39 1.77158 0.00013 0.00000 0.02683 0.02717 1.79874 A40 2.22004 0.00000 0.00000 -0.00659 -0.00700 2.21304 A41 1.90265 -0.00008 0.00000 -0.00601 -0.00600 1.89665 A42 2.03270 0.00001 0.00000 -0.00487 -0.00507 2.02764 A43 1.84524 0.00011 0.00000 0.00660 0.00640 1.85164 A44 1.84646 0.00009 0.00000 0.00055 0.00025 1.84671 A45 1.87231 -0.00014 0.00000 0.00030 0.00025 1.87256 A46 1.91843 -0.00007 0.00000 -0.00164 -0.00157 1.91686 A47 1.91149 0.00015 0.00000 0.00623 0.00619 1.91768 A48 1.91776 0.00007 0.00000 0.00009 0.00015 1.91790 A49 1.91211 0.00001 0.00000 -0.00287 -0.00291 1.90921 A50 1.93081 -0.00003 0.00000 -0.00202 -0.00202 1.92880 D1 0.01673 -0.00002 0.00000 -0.03938 -0.03936 -0.02263 D2 2.90577 -0.00002 0.00000 -0.02654 -0.02651 2.87927 D3 -2.87936 0.00000 0.00000 -0.02864 -0.02865 -2.90801 D4 0.00969 0.00000 0.00000 -0.01580 -0.01580 -0.00611 D5 0.58651 0.00006 0.00000 0.00410 0.00374 0.59025 D6 -2.99226 0.00002 0.00000 0.00248 0.00239 -2.98988 D7 -1.16233 0.00006 0.00000 0.01658 0.01681 -1.14552 D8 -2.80182 0.00004 0.00000 -0.00621 -0.00651 -2.80833 D9 -0.09741 -0.00001 0.00000 -0.00783 -0.00787 -0.10528 D10 1.73252 0.00004 0.00000 0.00627 0.00656 1.73908 D11 -0.57203 -0.00004 0.00000 -0.00497 -0.00460 -0.57663 D12 2.98461 -0.00004 0.00000 -0.00332 -0.00322 2.98138 D13 1.14439 -0.00001 0.00000 0.01186 0.01161 1.15600 D14 2.82278 -0.00004 0.00000 -0.01739 -0.01706 2.80572 D15 0.09623 -0.00004 0.00000 -0.01574 -0.01569 0.08054 D16 -1.74399 -0.00001 0.00000 -0.00056 -0.00086 -1.74484 D17 0.49213 0.00007 0.00000 0.08667 0.08667 0.57880 D18 2.66421 0.00008 0.00000 0.09358 0.09336 2.75757 D19 -1.61992 0.00005 0.00000 0.09325 0.09332 -1.52660 D20 -3.05233 0.00007 0.00000 0.08495 0.08506 -2.96727 D21 -0.88025 0.00008 0.00000 0.09186 0.09175 -0.78850 D22 1.11880 0.00006 0.00000 0.09153 0.09172 1.21052 D23 -1.25727 0.00001 0.00000 0.07515 0.07535 -1.18192 D24 0.91481 0.00002 0.00000 0.08205 0.08204 0.99684 D25 2.91386 -0.00001 0.00000 0.08173 0.08200 2.99586 D26 3.01233 0.00000 0.00000 0.04118 0.04124 3.05357 D27 -1.02583 0.00000 0.00000 0.04491 0.04459 -0.98124 D28 0.97291 0.00006 0.00000 0.04341 0.04338 1.01629 D29 -1.14275 0.00002 0.00000 0.03388 0.03338 -1.10937 D30 1.10227 0.00002 0.00000 0.03761 0.03673 1.13900 D31 3.10100 0.00008 0.00000 0.03611 0.03553 3.13653 D32 0.89925 0.00000 0.00000 0.03987 0.03983 0.93908 D33 -3.13891 0.00001 0.00000 0.04360 0.04318 -3.09574 D34 -1.14018 0.00006 0.00000 0.04210 0.04197 -1.09821 D35 0.07551 -0.00003 0.00000 -0.11430 -0.11427 -0.03875 D36 2.24797 -0.00008 0.00000 -0.12497 -0.12517 2.12281 D37 -2.01507 -0.00006 0.00000 -0.12624 -0.12612 -2.14118 D38 -2.08696 -0.00004 0.00000 -0.12450 -0.12426 -2.21122 D39 0.08550 -0.00009 0.00000 -0.13517 -0.13517 -0.04967 D40 2.10565 -0.00006 0.00000 -0.13644 -0.13611 1.96953 D41 2.17909 -0.00004 0.00000 -0.12526 -0.12536 2.05373 D42 -1.93163 -0.00009 0.00000 -0.13593 -0.13626 -2.06790 D43 0.08851 -0.00006 0.00000 -0.13720 -0.13721 -0.04870 D44 -0.60597 -0.00001 0.00000 0.07911 0.07907 -0.52690 D45 2.96051 0.00002 0.00000 0.07986 0.07973 3.04024 D46 1.16836 0.00000 0.00000 0.07735 0.07713 1.24549 D47 -2.78339 0.00001 0.00000 0.08499 0.08519 -2.69820 D48 0.78309 0.00004 0.00000 0.08573 0.08585 0.86894 D49 -1.00906 0.00002 0.00000 0.08323 0.08325 -0.92581 D50 1.49791 0.00003 0.00000 0.08821 0.08813 1.58604 D51 -1.21880 0.00007 0.00000 0.08895 0.08879 -1.13001 D52 -3.01094 0.00004 0.00000 0.08645 0.08619 -2.92475 D53 0.96836 -0.00001 0.00000 0.04178 0.04214 1.01050 D54 -3.06513 -0.00001 0.00000 0.03646 0.03636 -3.02877 D55 -1.02572 0.00000 0.00000 0.03353 0.03349 -0.99223 D56 -1.15002 -0.00002 0.00000 0.03298 0.03393 -1.11609 D57 1.09968 -0.00002 0.00000 0.02766 0.02815 1.12783 D58 3.13908 -0.00001 0.00000 0.02473 0.02528 -3.11882 D59 3.08280 0.00001 0.00000 0.04215 0.04264 3.12544 D60 -0.95069 0.00001 0.00000 0.03683 0.03686 -0.91383 D61 1.08872 0.00003 0.00000 0.03390 0.03399 1.12271 D62 0.03362 -0.00002 0.00000 -0.05075 -0.05075 -0.01713 D63 -1.75239 -0.00002 0.00000 -0.05405 -0.05370 -1.80609 D64 1.93767 0.00011 0.00000 -0.01826 -0.01811 1.91956 D65 1.79650 -0.00010 0.00000 -0.06023 -0.06057 1.73593 D66 0.01049 -0.00010 0.00000 -0.06353 -0.06353 -0.05304 D67 -2.58264 0.00004 0.00000 -0.02774 -0.02793 -2.61057 D68 -1.89211 -0.00007 0.00000 -0.03311 -0.03330 -1.92540 D69 2.60507 -0.00006 0.00000 -0.03641 -0.03625 2.56882 D70 0.01194 0.00007 0.00000 -0.00062 -0.00066 0.01128 D71 -2.17694 -0.00003 0.00000 0.02769 0.02816 -2.14878 D72 2.45796 0.00003 0.00000 0.04074 0.04062 2.49858 D73 -0.20274 -0.00002 0.00000 0.01492 0.01487 -0.18787 D74 2.15349 0.00002 0.00000 0.00762 0.00717 2.16066 D75 0.18375 -0.00007 0.00000 -0.01291 -0.01286 0.17089 D76 -2.47544 0.00005 0.00000 0.01911 0.01912 -2.45632 D77 -0.30768 0.00009 0.00000 0.02226 0.02216 -0.28552 D78 1.77687 0.00006 0.00000 0.02163 0.02160 1.79848 D79 -2.38161 0.00007 0.00000 0.02210 0.02208 -2.35953 D80 0.31513 -0.00004 0.00000 -0.02362 -0.02349 0.29164 D81 -1.76985 0.00008 0.00000 -0.02188 -0.02183 -1.79168 D82 2.38866 0.00007 0.00000 -0.01758 -0.01755 2.37110 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.227975 0.001800 NO RMS Displacement 0.048038 0.001200 NO Predicted change in Energy=-1.204499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792993 0.702784 1.531689 2 6 0 -0.781310 -0.708728 1.528987 3 6 0 -1.108524 -1.370603 0.362102 4 6 0 -2.125966 -0.785233 -0.593526 5 6 0 -2.104407 0.772748 -0.621066 6 6 0 -1.106024 1.361160 0.354938 7 1 0 -0.335764 1.245408 2.355037 8 1 0 -0.309675 -1.245932 2.348223 9 1 0 -0.958207 -2.447231 0.302870 10 1 0 -1.985465 -1.198665 -1.600990 11 1 0 -1.902704 1.145537 -1.634587 12 1 0 -0.978918 2.441785 0.307398 13 1 0 -3.101983 1.154657 -0.365478 14 1 0 -3.121374 -1.126233 -0.276096 15 6 0 0.720522 -0.676712 -0.885770 16 1 0 0.375985 -1.324210 -1.679734 17 6 0 0.711001 0.705392 -0.859112 18 1 0 0.395583 1.366730 -1.655072 19 8 0 1.784804 1.144873 -0.082343 20 8 0 1.783572 -1.143085 -0.120401 21 6 0 2.580442 -0.001225 0.172846 22 1 0 3.473612 0.010533 -0.476814 23 1 0 2.873184 -0.023586 1.226547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411563 0.000000 3 C 2.401339 1.380858 0.000000 4 C 2.916771 2.513765 1.513629 0.000000 5 C 2.521717 2.927129 2.559758 1.558374 0.000000 6 C 1.384266 2.401721 2.731774 2.558685 1.515117 7 H 1.086923 2.167837 3.378234 4.002793 3.494094 8 H 2.167445 1.087279 2.144383 3.487843 4.014077 9 H 3.385246 2.134725 1.088683 2.220231 3.540579 10 H 3.853722 3.389216 2.156924 1.098020 2.204737 11 H 3.384198 3.834583 3.308845 2.204887 1.098581 12 H 2.134849 3.384828 3.814983 3.541331 2.216857 13 H 3.022395 3.527992 3.298514 2.183527 1.098334 14 H 3.469114 2.984717 2.125695 1.099036 2.181594 15 C 3.168256 2.843866 2.320362 2.863508 3.186099 16 H 3.973469 3.466128 2.524879 2.780307 3.416191 17 C 2.824523 3.151149 3.018574 3.215724 2.826256 18 H 3.465398 3.978798 3.718108 3.480810 2.769826 19 O 3.073366 3.552064 3.859598 4.390984 3.943940 20 O 3.574259 3.080222 2.940883 3.954288 4.363195 21 C 3.704341 3.693380 3.939478 4.832419 4.814264 22 H 4.766258 4.758669 4.858733 5.657044 5.631703 23 H 3.749877 3.730444 4.291354 5.374409 5.368821 6 7 8 9 10 6 C 0.000000 7 H 2.146415 0.000000 8 H 3.377023 2.491486 0.000000 9 H 3.811614 4.270177 2.459102 0.000000 10 H 3.339426 4.934081 4.290313 2.497771 0.000000 11 H 2.153927 4.287467 4.911175 4.189725 2.345903 12 H 1.089113 2.457191 4.267565 4.889062 4.231779 13 H 2.132017 3.880903 4.574275 4.244534 2.882920 14 H 3.262968 4.506347 3.847991 2.599909 1.746676 15 C 3.004754 3.913198 3.441516 2.713988 2.847163 16 H 3.680686 4.836207 4.086649 2.640448 2.366096 17 C 2.281562 3.423169 3.890558 3.751732 3.383304 18 H 2.508983 4.078059 4.832160 4.495841 3.500509 19 O 2.931703 3.232296 4.001305 4.536046 4.691843 20 O 3.853175 4.040332 3.238267 3.065504 4.049799 21 C 3.934371 3.849715 3.825486 4.303707 5.042604 22 H 4.846552 4.904655 4.885980 5.127332 5.703285 23 H 4.302479 3.630590 3.589273 4.626748 5.743017 11 12 13 14 15 11 H 0.000000 12 H 2.510965 0.000000 13 H 1.746136 2.572326 0.000000 14 H 2.914034 4.202539 2.282723 0.000000 15 C 3.280645 3.746568 4.270382 3.915857 0.000000 16 H 3.360671 4.468464 4.468592 3.773714 1.080896 17 C 2.761619 2.689169 3.870963 4.287406 1.382395 18 H 2.308998 2.626078 3.733764 4.526083 2.207503 19 O 4.000897 3.077668 4.894992 5.409810 2.257514 20 O 4.595561 4.545950 5.404474 4.907446 1.390457 21 C 4.967944 4.319195 5.823728 5.829056 2.244160 22 H 5.615465 5.133322 6.675318 6.695249 2.866890 23 H 5.688765 4.664931 6.294873 6.277619 3.085841 16 17 18 19 20 16 H 0.000000 17 C 2.214710 0.000000 18 H 2.691124 1.081854 0.000000 19 O 3.260798 1.396269 2.110126 0.000000 20 O 2.108465 2.261188 3.252829 2.288275 0.000000 21 C 3.168907 2.249234 3.160093 1.418344 1.422969 22 H 3.581040 2.874196 3.563962 2.072295 2.077041 23 H 4.046492 3.091346 4.046630 2.064718 2.062717 21 22 23 21 C 0.000000 22 H 1.104513 0.000000 23 H 1.093840 1.806410 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 0.822399 -0.705285 1.468725 2 6 0 0.815723 0.706260 1.466055 3 6 0 1.109701 1.366811 0.289612 4 6 0 2.095511 0.777659 -0.696365 5 6 0 2.067513 -0.780237 -0.722879 6 6 0 1.097144 -1.364926 0.283154 7 1 0 0.388455 -1.246157 2.305714 8 1 0 0.371146 1.245260 2.299125 9 1 0 0.961532 2.443967 0.234729 10 1 0 1.925943 1.191474 -1.699187 11 1 0 1.833755 -1.152418 -1.729716 12 1 0 0.964760 -2.445092 0.239748 13 1 0 3.071014 -1.165712 -0.497643 14 1 0 3.101329 1.115104 -0.409415 15 6 0 -0.758917 0.679373 -0.901931 16 1 0 -0.436342 1.325528 -1.706149 17 6 0 -0.753568 -0.702754 -0.875257 18 1 0 -0.464874 -1.365321 -1.680285 19 8 0 -1.804842 -1.138265 -0.066108 20 8 0 -1.796526 1.149669 -0.104712 21 6 0 -2.588222 0.010726 0.212882 22 1 0 -3.500762 0.002112 -0.409327 23 1 0 -2.848719 0.034270 1.274989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526389 0.9976303 0.9265564 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 648.9706515014 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Endo_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005747 -0.001005 -0.000490 Ang= -0.67 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) = -500.490512114 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 0.000071912 -0.000063164 -0.000603257 2 6 0.000194936 0.000437275 0.001065252 3 6 0.000368872 -0.000447181 -0.000900900 4 6 -0.000532616 0.000306221 -0.000087594 5 6 0.000475170 -0.000404880 -0.000211513 6 6 -0.000307742 0.000179795 0.000605434 7 1 0.000071050 0.000008481 0.000019137 8 1 0.000045844 0.000065790 -0.000052781 9 1 -0.000329151 -0.000112630 0.000198286 10 1 0.000183042 0.000111052 -0.000075548 11 1 -0.000170012 -0.000068089 -0.000061333 12 1 0.000243083 -0.000040018 -0.000101480 13 1 -0.000095174 -0.000151864 0.000232162 14 1 -0.000009015 0.000077081 -0.000122995 15 6 -0.001411789 -0.001041248 0.000726505 16 1 0.000293868 0.000104435 -0.000249837 17 6 0.002319075 0.000897921 -0.000348102 18 1 -0.000324854 0.000123843 0.000251403 19 8 -0.001751744 0.000639460 0.000178108 20 8 0.000934945 0.000474390 0.000031881 21 6 -0.000087483 -0.001093456 -0.000493969 22 1 0.000011958 -0.000330942 0.000038199 23 1 -0.000194172 0.000327730 -0.000037058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319075 RMS 0.000554412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001195386 RMS 0.000208633 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 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00027 0.00089 0.00339 0.00491 Eigenvalues --- 0.01345 0.01459 0.01499 0.01619 0.02297 Eigenvalues --- 0.02378 0.02529 0.02876 0.03200 0.03516 Eigenvalues --- 0.03614 0.04080 0.04362 0.04644 0.05183 Eigenvalues --- 0.05189 0.05478 0.07102 0.07199 0.07504 Eigenvalues --- 0.07510 0.07949 0.08524 0.09128 0.09463 Eigenvalues --- 0.09629 0.10219 0.10657 0.10967 0.11806 Eigenvalues --- 0.11868 0.12635 0.14565 0.18598 0.18977 Eigenvalues --- 0.23136 0.25512 0.25793 0.25889 0.28661 Eigenvalues --- 0.29203 0.29885 0.30415 0.31510 0.31907 Eigenvalues --- 0.31986 0.32764 0.33994 0.35271 0.35275 Eigenvalues --- 0.35973 0.36065 0.37928 0.38794 0.39288 Eigenvalues --- 0.41523 0.41587 0.43842 Eigenvectors required to have negative eigenvalues: R16 R8 D69 D67 D76 1 -0.56649 -0.56175 -0.17331 0.17199 0.15385 D72 R18 D5 D11 D63 1 -0.15070 0.12245 0.11730 -0.11643 -0.11365 RFO step: Lambda0=6.574328091D-07 Lambda=-1.53411412D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01578644 RMS(Int)= 0.00021979 Iteration 2 RMS(Cart)= 0.00025827 RMS(Int)= 0.00008416 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66747 -0.00009 0.00000 -0.00005 -0.00010 2.66737 R2 2.61588 -0.00028 0.00000 -0.00342 -0.00344 2.61245 R3 2.05399 0.00005 0.00000 0.00028 0.00028 2.05427 R4 2.60944 0.00091 0.00000 0.00407 0.00404 2.61348 R5 2.05466 -0.00005 0.00000 -0.00048 -0.00048 2.05418 R6 2.86034 0.00031 0.00000 0.00201 0.00205 2.86239 R7 2.05731 0.00005 0.00000 0.00042 0.00042 2.05773 R8 4.38485 -0.00013 0.00000 -0.04176 -0.04176 4.34309 R9 2.94490 -0.00032 0.00000 -0.00150 -0.00141 2.94349 R10 2.07496 0.00005 0.00000 0.00043 0.00043 2.07539 R11 2.07688 -0.00005 0.00000 -0.00064 -0.00064 2.07624 R12 2.86316 0.00018 0.00000 -0.00127 -0.00124 2.86192 R13 2.07602 0.00000 0.00000 -0.00034 -0.00034 2.07568 R14 2.07555 0.00009 0.00000 0.00078 0.00078 2.07633 R15 2.05812 -0.00001 0.00000 -0.00034 -0.00034 2.05779 R16 4.31153 -0.00013 0.00000 0.04044 0.04042 4.35194 R17 2.04260 0.00003 0.00000 0.00112 0.00112 2.04372 R18 2.61235 0.00077 0.00000 0.00214 0.00217 2.61452 R19 2.62758 0.00012 0.00000 0.00672 0.00678 2.63436 R20 2.04441 -0.00001 0.00000 -0.00082 -0.00082 2.04359 R21 2.63857 -0.00120 0.00000 -0.00738 -0.00739 2.63118 R22 2.68028 0.00074 0.00000 0.00499 0.00490 2.68518 R23 2.68902 -0.00066 0.00000 -0.00671 -0.00673 2.68229 R24 2.08723 -0.00002 0.00000 0.00064 0.00064 2.08787 R25 2.06706 -0.00010 0.00000 -0.00116 -0.00116 2.06590 A1 2.06672 0.00023 0.00000 0.00282 0.00281 2.06953 A2 2.09114 -0.00011 0.00000 -0.00111 -0.00112 2.09002 A3 2.09628 -0.00011 0.00000 -0.00007 -0.00007 2.09621 A4 2.07027 -0.00020 0.00000 -0.00204 -0.00206 2.06821 A5 2.09003 0.00007 0.00000 0.00044 0.00043 2.09046 A6 2.09750 0.00012 0.00000 -0.00008 -0.00008 2.09741 A7 2.10300 -0.00008 0.00000 0.00078 0.00072 2.10372 A8 2.07976 0.00002 0.00000 -0.00238 -0.00243 2.07733 A9 1.69545 -0.00012 0.00000 0.00470 0.00474 1.70019 A10 2.02741 0.00003 0.00000 -0.00313 -0.00309 2.02432 A11 1.64554 0.00006 0.00000 0.00183 0.00178 1.64732 A12 1.72909 0.00014 0.00000 0.00521 0.00522 1.73431 A13 1.96979 -0.00010 0.00000 -0.00056 -0.00063 1.96917 A14 1.92586 0.00004 0.00000 -0.00250 -0.00248 1.92338 A15 1.88227 0.00010 0.00000 0.00268 0.00269 1.88497 A16 1.93740 0.00000 0.00000 -0.00072 -0.00071 1.93669 A17 1.90480 -0.00006 0.00000 0.00057 0.00058 1.90538 A18 1.83804 0.00002 0.00000 0.00080 0.00079 1.83883 A19 1.96708 0.00025 0.00000 0.00203 0.00196 1.96904 A20 1.93702 -0.00012 0.00000 -0.00019 -0.00017 1.93685 A21 1.90811 -0.00018 0.00000 -0.00251 -0.00249 1.90562 A22 1.91934 0.00003 0.00000 0.00289 0.00291 1.92225 A23 1.88973 -0.00007 0.00000 -0.00290 -0.00287 1.88686 A24 1.83740 0.00008 0.00000 0.00042 0.00041 1.83781 A25 2.10820 -0.00004 0.00000 -0.00012 -0.00018 2.10802 A26 2.07444 -0.00002 0.00000 0.00259 0.00250 2.07695 A27 1.70677 -0.00001 0.00000 -0.01035 -0.01030 1.69647 A28 2.01986 0.00010 0.00000 0.00346 0.00350 2.02336 A29 1.64124 0.00003 0.00000 0.00063 0.00056 1.64180 A30 1.74062 -0.00014 0.00000 -0.00409 -0.00407 1.73655 A31 1.53542 0.00013 0.00000 0.01269 0.01277 1.54819 A32 1.85791 0.00005 0.00000 0.01214 0.01210 1.87001 A33 1.77861 0.00009 0.00000 0.00360 0.00374 1.78235 A34 2.22797 -0.00006 0.00000 -0.00688 -0.00714 2.22083 A35 2.03431 0.00012 0.00000 -0.00067 -0.00084 2.03347 A36 1.90709 -0.00018 0.00000 -0.00702 -0.00713 1.89996 A37 1.87875 -0.00015 0.00000 -0.01206 -0.01205 1.86670 A38 1.55440 -0.00001 0.00000 -0.01330 -0.01317 1.54123 A39 1.79874 -0.00031 0.00000 -0.01387 -0.01383 1.78491 A40 2.21304 0.00002 0.00000 0.00965 0.00931 2.22235 A41 1.89665 0.00028 0.00000 0.00473 0.00444 1.90110 A42 2.02764 -0.00006 0.00000 0.00800 0.00773 2.03536 A43 1.85164 -0.00032 0.00000 -0.00881 -0.00924 1.84239 A44 1.84671 -0.00021 0.00000 -0.00294 -0.00324 1.84347 A45 1.87256 0.00038 0.00000 -0.00165 -0.00203 1.87053 A46 1.91686 0.00024 0.00000 0.00216 0.00225 1.91911 A47 1.91768 -0.00046 0.00000 -0.00713 -0.00703 1.91065 A48 1.91790 -0.00023 0.00000 0.00004 0.00011 1.91802 A49 1.90921 0.00000 0.00000 0.00435 0.00444 1.91365 A50 1.92880 0.00007 0.00000 0.00212 0.00211 1.93091 D1 -0.02263 0.00006 0.00000 0.01885 0.01885 -0.00378 D2 2.87927 0.00005 0.00000 0.01104 0.01104 2.89031 D3 -2.90801 -0.00002 0.00000 0.01175 0.01175 -2.89625 D4 -0.00611 -0.00002 0.00000 0.00394 0.00394 -0.00217 D5 0.59025 -0.00016 0.00000 -0.01101 -0.01104 0.57921 D6 -2.98988 -0.00001 0.00000 0.00512 0.00513 -2.98475 D7 -1.14552 -0.00018 0.00000 -0.00525 -0.00522 -1.15074 D8 -2.80833 -0.00008 0.00000 -0.00404 -0.00407 -2.81240 D9 -0.10528 0.00007 0.00000 0.01209 0.01210 -0.09318 D10 1.73908 -0.00010 0.00000 0.00172 0.00175 1.74083 D11 -0.57663 0.00003 0.00000 -0.00703 -0.00701 -0.58364 D12 2.98138 0.00010 0.00000 0.00655 0.00655 2.98793 D13 1.15600 0.00001 0.00000 -0.00179 -0.00181 1.15419 D14 2.80572 0.00005 0.00000 0.00074 0.00076 2.80648 D15 0.08054 0.00011 0.00000 0.01432 0.01432 0.09486 D16 -1.74484 0.00002 0.00000 0.00598 0.00596 -1.73888 D17 0.57880 -0.00009 0.00000 -0.01321 -0.01320 0.56559 D18 2.75757 -0.00012 0.00000 -0.01651 -0.01651 2.74106 D19 -1.52660 -0.00001 0.00000 -0.01539 -0.01538 -1.54198 D20 -2.96727 -0.00015 0.00000 -0.02626 -0.02625 -2.99352 D21 -0.78850 -0.00019 0.00000 -0.02956 -0.02956 -0.81806 D22 1.21052 -0.00008 0.00000 -0.02844 -0.02843 1.18209 D23 -1.18192 0.00004 0.00000 -0.02000 -0.02001 -1.20194 D24 0.99684 0.00000 0.00000 -0.02331 -0.02332 0.97353 D25 2.99586 0.00011 0.00000 -0.02218 -0.02219 2.97368 D26 3.05357 0.00005 0.00000 -0.00563 -0.00570 3.04788 D27 -0.98124 0.00004 0.00000 -0.00615 -0.00616 -0.98740 D28 1.01629 -0.00011 0.00000 -0.00795 -0.00797 1.00831 D29 -1.10937 -0.00004 0.00000 -0.00371 -0.00382 -1.11319 D30 1.13900 -0.00005 0.00000 -0.00423 -0.00428 1.13471 D31 3.13653 -0.00020 0.00000 -0.00603 -0.00610 3.13043 D32 0.93908 0.00003 0.00000 -0.00565 -0.00571 0.93337 D33 -3.09574 0.00002 0.00000 -0.00617 -0.00618 -3.10192 D34 -1.09821 -0.00013 0.00000 -0.00797 -0.00799 -1.10620 D35 -0.03875 -0.00002 0.00000 0.01940 0.01941 -0.01934 D36 2.12281 0.00011 0.00000 0.02456 0.02456 2.14737 D37 -2.14118 0.00003 0.00000 0.02348 0.02349 -2.11770 D38 -2.21122 -0.00001 0.00000 0.02370 0.02371 -2.18752 D39 -0.04967 0.00013 0.00000 0.02886 0.02886 -0.02081 D40 1.96953 0.00005 0.00000 0.02777 0.02778 1.99732 D41 2.05373 0.00000 0.00000 0.02280 0.02280 2.07653 D42 -2.06790 0.00013 0.00000 0.02797 0.02796 -2.03994 D43 -0.04870 0.00005 0.00000 0.02688 0.02688 -0.02182 D44 -0.52690 0.00007 0.00000 -0.00937 -0.00937 -0.53627 D45 3.04024 -0.00004 0.00000 -0.02486 -0.02486 3.01538 D46 1.24549 0.00008 0.00000 -0.02121 -0.02120 1.22429 D47 -2.69820 0.00003 0.00000 -0.01279 -0.01279 -2.71099 D48 0.86894 -0.00009 0.00000 -0.02827 -0.02828 0.84066 D49 -0.92581 0.00003 0.00000 -0.02463 -0.02462 -0.95043 D50 1.58604 -0.00005 0.00000 -0.01323 -0.01323 1.57281 D51 -1.13001 -0.00016 0.00000 -0.02871 -0.02872 -1.15873 D52 -2.92475 -0.00004 0.00000 -0.02506 -0.02506 -2.94981 D53 1.01050 0.00009 0.00000 -0.00466 -0.00462 1.00587 D54 -3.02877 0.00007 0.00000 -0.00233 -0.00231 -3.03108 D55 -0.99223 -0.00002 0.00000 0.00121 0.00126 -0.99097 D56 -1.11609 0.00012 0.00000 -0.00293 -0.00285 -1.11895 D57 1.12783 0.00011 0.00000 -0.00060 -0.00054 1.12728 D58 -3.11882 0.00001 0.00000 0.00295 0.00303 -3.11579 D59 3.12544 0.00003 0.00000 -0.00595 -0.00590 3.11954 D60 -0.91383 0.00002 0.00000 -0.00362 -0.00359 -0.91742 D61 1.12271 -0.00008 0.00000 -0.00008 -0.00002 1.12269 D62 -0.01713 0.00003 0.00000 0.00660 0.00660 -0.01053 D63 -1.80609 0.00016 0.00000 0.02979 0.02990 -1.77619 D64 1.91956 -0.00027 0.00000 -0.01304 -0.01307 1.90649 D65 1.73593 0.00022 0.00000 0.03072 0.03061 1.76653 D66 -0.05304 0.00035 0.00000 0.05392 0.05391 0.00088 D67 -2.61057 -0.00008 0.00000 0.01109 0.01094 -2.59963 D68 -1.92540 -0.00002 0.00000 -0.00022 -0.00027 -1.92568 D69 2.56882 0.00011 0.00000 0.02297 0.02303 2.59185 D70 0.01128 -0.00032 0.00000 -0.01986 -0.01994 -0.00865 D71 -2.14878 0.00013 0.00000 -0.02542 -0.02539 -2.17417 D72 2.49858 -0.00010 0.00000 -0.04163 -0.04174 2.45684 D73 -0.18787 0.00016 0.00000 -0.01273 -0.01275 -0.20061 D74 2.16066 0.00004 0.00000 0.02488 0.02478 2.18544 D75 0.17089 0.00025 0.00000 0.04316 0.04310 0.21398 D76 -2.45632 -0.00014 0.00000 0.00468 0.00457 -2.45175 D77 -0.28552 -0.00025 0.00000 -0.05130 -0.05127 -0.33678 D78 1.79848 -0.00018 0.00000 -0.05102 -0.05106 1.74741 D79 -2.35953 -0.00023 0.00000 -0.05160 -0.05154 -2.41106 D80 0.29164 0.00004 0.00000 0.04003 0.04003 0.33167 D81 -1.79168 -0.00034 0.00000 0.03839 0.03846 -1.75323 D82 2.37110 -0.00028 0.00000 0.03296 0.03290 2.40401 Item Value Threshold Converged? Maximum Force 0.001195 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.071460 0.001800 NO RMS Displacement 0.015830 0.001200 NO Predicted change in Energy=-7.983846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795995 0.707074 1.531114 2 6 0 -0.788631 -0.704416 1.530855 3 6 0 -1.105749 -1.365765 0.358366 4 6 0 -2.117692 -0.781289 -0.605329 5 6 0 -2.112341 0.776292 -0.615999 6 6 0 -1.115226 1.366875 0.358973 7 1 0 -0.336223 1.248740 2.353872 8 1 0 -0.321581 -1.241942 2.352170 9 1 0 -0.963575 -2.444026 0.304989 10 1 0 -1.955132 -1.181710 -1.614976 11 1 0 -1.926039 1.161889 -1.627479 12 1 0 -0.980764 2.446237 0.307278 13 1 0 -3.112328 1.142637 -0.345706 14 1 0 -3.114009 -1.136631 -0.308304 15 6 0 0.716256 -0.687038 -0.867049 16 1 0 0.388483 -1.335778 -1.667873 17 6 0 0.720796 0.696474 -0.858879 18 1 0 0.397024 1.358024 -1.650709 19 8 0 1.777957 1.139928 -0.068675 20 8 0 1.778930 -1.145756 -0.090092 21 6 0 2.584769 -0.005828 0.166610 22 1 0 3.455462 -0.000042 -0.513504 23 1 0 2.911000 -0.013787 1.209997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411509 0.000000 3 C 2.401655 1.382995 0.000000 4 C 2.920017 2.517061 1.514711 0.000000 5 C 2.519454 2.924669 2.559497 1.557627 0.000000 6 C 1.382447 2.402128 2.732656 2.559185 1.514462 7 H 1.087071 2.167222 3.377847 4.006435 3.492554 8 H 2.167456 1.087027 2.146044 3.490705 4.011249 9 H 3.385394 2.135321 1.088903 2.219316 3.540951 10 H 3.848244 3.388921 2.156249 1.098248 2.203734 11 H 3.385345 3.840816 3.317453 2.203965 1.098401 12 H 2.134620 3.385362 3.814393 3.541523 2.218473 13 H 3.012899 3.511788 3.288489 2.181329 1.098745 14 H 3.486530 2.996114 2.128393 1.098698 2.181121 15 C 3.159373 2.831065 2.298264 2.847568 3.194577 16 H 3.976147 3.466421 2.517792 2.778016 3.438226 17 C 2.830695 3.154630 3.011774 3.210154 2.844649 18 H 3.459917 3.972629 3.703206 3.463131 2.775959 19 O 3.061359 3.542241 3.844037 4.376660 3.945404 20 O 3.562517 3.068325 2.927609 3.947400 4.371823 21 C 3.714790 3.705268 3.937781 4.828082 4.825664 22 H 4.770259 4.763179 4.840455 5.628395 5.622600 23 H 3.790062 3.777192 4.322891 5.401131 5.403003 6 7 8 9 10 6 C 0.000000 7 H 2.144860 0.000000 8 H 3.377667 2.490726 0.000000 9 H 3.814299 4.269428 2.459291 0.000000 10 H 3.331246 4.927444 4.290731 2.502578 0.000000 11 H 2.155325 4.287914 4.918363 4.202785 2.343813 12 H 1.088933 2.457230 4.268345 4.890294 4.219770 13 H 2.129618 3.873723 4.555548 4.231394 2.890110 14 H 3.272298 4.526949 3.858350 2.590324 1.747118 15 C 3.012642 3.902471 3.427594 2.698613 2.817873 16 H 3.697779 4.835221 4.083349 2.635993 2.349270 17 C 2.302949 3.426960 3.892922 3.748925 3.355570 18 H 2.515113 4.072623 4.826930 4.486822 3.461815 19 O 2.933410 3.217193 3.992725 4.527731 4.660150 20 O 3.858900 4.022493 3.222739 3.059890 4.033582 21 C 3.951110 3.858789 3.840771 4.307517 5.016717 22 H 4.849831 4.915098 4.901067 5.115748 5.646602 23 H 4.340617 3.666999 3.641772 4.662341 5.746630 11 12 13 14 15 11 H 0.000000 12 H 2.507265 0.000000 13 H 1.746595 2.582504 0.000000 14 H 2.904254 4.215047 2.279575 0.000000 15 C 3.313383 3.751844 4.275226 3.896826 0.000000 16 H 3.405435 4.481037 4.488468 3.762384 1.081488 17 C 2.795191 2.704977 3.892974 4.285922 1.383543 18 H 2.331443 2.629870 3.750329 4.511397 2.213212 19 O 4.018698 3.075439 4.898126 5.401062 2.258852 20 O 4.627697 4.547113 5.406152 4.897810 1.394045 21 C 4.992965 4.329600 5.834239 5.829264 2.241392 22 H 5.617079 5.132063 6.668563 6.670224 2.846087 23 H 5.729784 4.691742 6.327559 6.314011 3.095851 16 17 18 19 20 16 H 0.000000 17 C 2.212453 0.000000 18 H 2.693870 1.081421 0.000000 19 O 3.258403 1.392359 2.111249 0.000000 20 O 2.111597 2.259312 3.257929 2.285785 0.000000 21 C 3.155592 2.240368 3.154198 1.420937 1.419405 22 H 3.538802 2.843030 3.534349 2.076398 2.074295 23 H 4.048813 3.095434 4.047910 2.061516 2.062321 21 22 23 21 C 0.000000 22 H 1.104851 0.000000 23 H 1.093228 1.807508 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 0.823116 -0.717077 1.460881 2 6 0 0.813714 0.694362 1.471277 3 6 0 1.097572 1.364846 0.295458 4 6 0 2.083519 0.789146 -0.699946 5 6 0 2.080120 -0.768322 -0.721999 6 6 0 1.110998 -1.367705 0.275568 7 1 0 0.386885 -1.265542 2.291913 8 1 0 0.368614 1.225058 2.309058 9 1 0 0.952433 2.443236 0.253989 10 1 0 1.892726 1.196722 -1.701759 11 1 0 1.866676 -1.146767 -1.730813 12 1 0 0.976722 -2.446877 0.219591 13 1 0 3.087677 -1.135004 -0.481968 14 1 0 3.087101 1.143927 -0.427749 15 6 0 -0.756407 0.692167 -0.884491 16 1 0 -0.451678 1.347324 -1.689181 17 6 0 -0.758729 -0.691372 -0.886445 18 1 0 -0.455864 -1.346542 -1.691738 19 8 0 -1.793158 -1.142369 -0.070834 20 8 0 -1.798011 1.143406 -0.075290 21 6 0 -2.594856 0.000296 0.194980 22 1 0 -3.483884 -0.001913 -0.461009 23 1 0 -2.892332 0.000036 1.246957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559125 0.9982879 0.9265065 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 649.1529218671 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Endo_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004552 0.000264 -0.002028 Ang= -0.57 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) = -500.490570662 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 0.000040979 -0.000112494 0.000214306 2 6 -0.000052849 -0.000015227 -0.000176825 3 6 0.000058358 0.000069565 0.000156811 4 6 0.000089621 -0.000014820 -0.000018108 5 6 -0.000048684 -0.000006093 -0.000051507 6 6 -0.000021356 0.000123019 -0.000081174 7 1 0.000029334 -0.000016308 -0.000024036 8 1 0.000043440 0.000010830 -0.000014328 9 1 -0.000042971 -0.000004133 0.000034891 10 1 0.000025985 0.000038775 0.000002278 11 1 -0.000009032 0.000018479 -0.000005700 12 1 -0.000041640 0.000015734 0.000029031 13 1 0.000026285 -0.000011406 -0.000001407 14 1 -0.000000362 -0.000041326 -0.000011027 15 6 0.000180370 -0.000039071 -0.000017201 16 1 0.000055137 0.000016199 -0.000024849 17 6 -0.000680153 0.000033956 -0.000086822 18 1 -0.000006072 -0.000018570 -0.000020357 19 8 0.000792788 -0.000179299 -0.000198305 20 8 -0.000224344 -0.000318010 -0.000103376 21 6 -0.000057962 0.000427449 0.000334704 22 1 -0.000108810 0.000118535 -0.000003184 23 1 -0.000048062 -0.000095783 0.000066186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792788 RMS 0.000165533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392164 RMS 0.000067249 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 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00066 0.00197 0.00340 0.00514 Eigenvalues --- 0.01345 0.01461 0.01499 0.01619 0.02301 Eigenvalues --- 0.02382 0.02528 0.02876 0.03200 0.03526 Eigenvalues --- 0.03618 0.04080 0.04362 0.04643 0.05182 Eigenvalues --- 0.05189 0.05478 0.07088 0.07199 0.07503 Eigenvalues --- 0.07506 0.07952 0.08524 0.09131 0.09446 Eigenvalues --- 0.09628 0.10260 0.10658 0.10965 0.11807 Eigenvalues --- 0.11868 0.12618 0.14566 0.18591 0.18974 Eigenvalues --- 0.23041 0.25512 0.25730 0.25892 0.28662 Eigenvalues --- 0.29043 0.29883 0.30415 0.31510 0.31908 Eigenvalues --- 0.31965 0.32776 0.34002 0.35271 0.35274 Eigenvalues --- 0.35973 0.36065 0.37930 0.38794 0.39293 Eigenvalues --- 0.41528 0.41563 0.43843 Eigenvectors required to have negative eigenvalues: R16 R8 D69 D67 D76 1 -0.56645 -0.56186 -0.17381 0.17129 0.15495 D72 R18 D5 D11 D63 1 -0.15314 0.12230 0.11717 -0.11645 -0.11452 RFO step: Lambda0=2.413361880D-08 Lambda=-3.05741086D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01123150 RMS(Int)= 0.00011206 Iteration 2 RMS(Cart)= 0.00014652 RMS(Int)= 0.00003055 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66737 -0.00003 0.00000 -0.00018 -0.00018 2.66719 R2 2.61245 0.00018 0.00000 0.00067 0.00067 2.61312 R3 2.05427 -0.00001 0.00000 0.00001 0.00001 2.05428 R4 2.61348 -0.00013 0.00000 -0.00040 -0.00040 2.61308 R5 2.05418 0.00000 0.00000 0.00009 0.00009 2.05428 R6 2.86239 -0.00001 0.00000 -0.00016 -0.00015 2.86224 R7 2.05773 0.00000 0.00000 0.00003 0.00003 2.05776 R8 4.34309 -0.00006 0.00000 0.00663 0.00663 4.34972 R9 2.94349 0.00004 0.00000 -0.00006 -0.00005 2.94344 R10 2.07539 -0.00001 0.00000 0.00012 0.00012 2.07550 R11 2.07624 0.00001 0.00000 0.00006 0.00006 2.07630 R12 2.86192 0.00003 0.00000 0.00039 0.00039 2.86231 R13 2.07568 0.00001 0.00000 -0.00012 -0.00012 2.07556 R14 2.07633 -0.00003 0.00000 -0.00005 -0.00005 2.07628 R15 2.05779 0.00001 0.00000 0.00000 0.00000 2.05778 R16 4.35194 0.00000 0.00000 -0.00532 -0.00533 4.34661 R17 2.04372 -0.00001 0.00000 -0.00018 -0.00018 2.04354 R18 2.61452 0.00003 0.00000 -0.00023 -0.00024 2.61427 R19 2.63436 -0.00005 0.00000 -0.00239 -0.00237 2.63199 R20 2.04359 0.00001 0.00000 -0.00002 -0.00002 2.04357 R21 2.63118 0.00039 0.00000 0.00096 0.00094 2.63212 R22 2.68518 -0.00029 0.00000 -0.00105 -0.00106 2.68412 R23 2.68229 0.00029 0.00000 0.00224 0.00225 2.68454 R24 2.08787 -0.00008 0.00000 -0.00052 -0.00052 2.08734 R25 2.06590 0.00005 0.00000 0.00058 0.00058 2.06648 A1 2.06953 -0.00004 0.00000 -0.00060 -0.00061 2.06892 A2 2.09002 0.00001 0.00000 0.00025 0.00025 2.09027 A3 2.09621 0.00002 0.00000 0.00041 0.00041 2.09662 A4 2.06821 0.00006 0.00000 0.00070 0.00069 2.06890 A5 2.09046 -0.00003 0.00000 -0.00021 -0.00021 2.09025 A6 2.09741 -0.00003 0.00000 -0.00063 -0.00063 2.09678 A7 2.10372 0.00002 0.00000 0.00199 0.00197 2.10568 A8 2.07733 -0.00001 0.00000 -0.00025 -0.00026 2.07707 A9 1.70019 0.00001 0.00000 -0.00181 -0.00180 1.69839 A10 2.02432 0.00000 0.00000 -0.00044 -0.00042 2.02390 A11 1.64732 -0.00003 0.00000 -0.00296 -0.00298 1.64434 A12 1.73431 0.00000 0.00000 0.00176 0.00177 1.73608 A13 1.96917 0.00004 0.00000 0.00007 0.00003 1.96920 A14 1.92338 0.00000 0.00000 -0.00044 -0.00043 1.92295 A15 1.88497 -0.00003 0.00000 0.00078 0.00079 1.88576 A16 1.93669 -0.00002 0.00000 -0.00001 0.00001 1.93669 A17 1.90538 -0.00001 0.00000 0.00004 0.00006 1.90544 A18 1.83883 0.00001 0.00000 -0.00046 -0.00046 1.83837 A19 1.96904 -0.00004 0.00000 0.00014 0.00010 1.96914 A20 1.93685 0.00003 0.00000 -0.00022 -0.00020 1.93665 A21 1.90562 0.00000 0.00000 -0.00005 -0.00004 1.90558 A22 1.92225 0.00001 0.00000 0.00039 0.00040 1.92265 A23 1.88686 0.00002 0.00000 -0.00070 -0.00069 1.88617 A24 1.83781 -0.00001 0.00000 0.00044 0.00043 1.83824 A25 2.10802 -0.00001 0.00000 -0.00179 -0.00180 2.10622 A26 2.07695 0.00000 0.00000 -0.00006 -0.00006 2.07688 A27 1.69647 -0.00003 0.00000 0.00242 0.00242 1.69889 A28 2.02336 0.00001 0.00000 0.00022 0.00023 2.02359 A29 1.64180 -0.00003 0.00000 0.00195 0.00193 1.64373 A30 1.73655 0.00004 0.00000 -0.00049 -0.00048 1.73607 A31 1.54819 0.00006 0.00000 -0.00240 -0.00240 1.54579 A32 1.87001 -0.00002 0.00000 -0.00185 -0.00187 1.86814 A33 1.78235 -0.00011 0.00000 0.00223 0.00228 1.78464 A34 2.22083 -0.00004 0.00000 0.00024 0.00025 2.22108 A35 2.03347 -0.00002 0.00000 -0.00077 -0.00075 2.03273 A36 1.89996 0.00008 0.00000 0.00173 0.00169 1.90165 A37 1.86670 0.00002 0.00000 0.00193 0.00192 1.86862 A38 1.54123 0.00004 0.00000 0.00432 0.00433 1.54556 A39 1.78491 0.00005 0.00000 0.00056 0.00060 1.78551 A40 2.22235 0.00000 0.00000 -0.00143 -0.00143 2.22091 A41 1.90110 -0.00011 0.00000 0.00035 0.00028 1.90138 A42 2.03536 0.00006 0.00000 -0.00277 -0.00275 2.03261 A43 1.84239 0.00006 0.00000 0.00494 0.00471 1.84711 A44 1.84347 -0.00002 0.00000 0.00358 0.00342 1.84689 A45 1.87053 0.00005 0.00000 0.00215 0.00200 1.87254 A46 1.91911 -0.00017 0.00000 -0.00100 -0.00096 1.91815 A47 1.91065 0.00010 0.00000 0.00151 0.00155 1.91219 A48 1.91802 0.00000 0.00000 0.00002 0.00006 1.91808 A49 1.91365 -0.00003 0.00000 -0.00168 -0.00165 1.91200 A50 1.93091 0.00007 0.00000 -0.00092 -0.00092 1.92999 D1 -0.00378 0.00000 0.00000 0.00271 0.00271 -0.00106 D2 2.89031 0.00000 0.00000 0.00196 0.00196 2.89227 D3 -2.89625 0.00001 0.00000 0.00243 0.00243 -2.89382 D4 -0.00217 0.00001 0.00000 0.00168 0.00168 -0.00049 D5 0.57921 -0.00003 0.00000 0.00204 0.00203 0.58124 D6 -2.98475 -0.00001 0.00000 -0.00225 -0.00225 -2.98700 D7 -1.15074 0.00002 0.00000 -0.00138 -0.00136 -1.15210 D8 -2.81240 -0.00004 0.00000 0.00230 0.00229 -2.81011 D9 -0.09318 -0.00002 0.00000 -0.00199 -0.00199 -0.09517 D10 1.74083 0.00001 0.00000 -0.00111 -0.00110 1.73973 D11 -0.58364 0.00003 0.00000 0.00242 0.00242 -0.58121 D12 2.98793 0.00002 0.00000 -0.00085 -0.00085 2.98708 D13 1.15419 0.00002 0.00000 -0.00175 -0.00177 1.15242 D14 2.80648 0.00004 0.00000 0.00311 0.00312 2.80959 D15 0.09486 0.00003 0.00000 -0.00016 -0.00016 0.09470 D16 -1.73888 0.00002 0.00000 -0.00106 -0.00107 -1.73996 D17 0.56559 -0.00003 0.00000 -0.01272 -0.01272 0.55287 D18 2.74106 -0.00002 0.00000 -0.01301 -0.01302 2.72804 D19 -1.54198 -0.00003 0.00000 -0.01335 -0.01335 -1.55533 D20 -2.99352 -0.00002 0.00000 -0.00953 -0.00952 -3.00305 D21 -0.81806 -0.00001 0.00000 -0.00982 -0.00982 -0.82788 D22 1.18209 -0.00002 0.00000 -0.01016 -0.01016 1.17193 D23 -1.20194 -0.00004 0.00000 -0.00915 -0.00914 -1.21108 D24 0.97353 -0.00003 0.00000 -0.00944 -0.00944 0.96409 D25 2.97368 -0.00004 0.00000 -0.00978 -0.00978 2.96390 D26 3.04788 0.00000 0.00000 -0.00712 -0.00712 3.04076 D27 -0.98740 -0.00002 0.00000 -0.00817 -0.00816 -0.99556 D28 1.00831 0.00001 0.00000 -0.00596 -0.00599 1.00232 D29 -1.11319 0.00001 0.00000 -0.00599 -0.00600 -1.11919 D30 1.13471 -0.00001 0.00000 -0.00704 -0.00704 1.12768 D31 3.13043 0.00003 0.00000 -0.00483 -0.00487 3.12556 D32 0.93337 0.00001 0.00000 -0.00680 -0.00681 0.92656 D33 -3.10192 -0.00002 0.00000 -0.00786 -0.00784 -3.10976 D34 -1.10620 0.00002 0.00000 -0.00565 -0.00568 -1.11187 D35 -0.01934 0.00002 0.00000 0.01638 0.01638 -0.00297 D36 2.14737 0.00001 0.00000 0.01683 0.01682 2.16419 D37 -2.11770 0.00002 0.00000 0.01721 0.01721 -2.10049 D38 -2.18752 0.00000 0.00000 0.01691 0.01691 -2.17061 D39 -0.02081 0.00000 0.00000 0.01735 0.01735 -0.00345 D40 1.99732 0.00000 0.00000 0.01774 0.01774 2.01506 D41 2.07653 0.00000 0.00000 0.01744 0.01744 2.09397 D42 -2.03994 0.00000 0.00000 0.01789 0.01788 -2.02206 D43 -0.02182 0.00001 0.00000 0.01827 0.01827 -0.00355 D44 -0.53627 0.00004 0.00000 -0.01233 -0.01233 -0.54859 D45 3.01538 0.00002 0.00000 -0.00812 -0.00812 3.00726 D46 1.22429 -0.00002 0.00000 -0.00861 -0.00861 1.21568 D47 -2.71099 0.00002 0.00000 -0.01244 -0.01244 -2.72342 D48 0.84066 0.00001 0.00000 -0.00823 -0.00823 0.83243 D49 -0.95043 -0.00003 0.00000 -0.00872 -0.00873 -0.95915 D50 1.57281 0.00002 0.00000 -0.01278 -0.01278 1.56003 D51 -1.15873 0.00001 0.00000 -0.00857 -0.00857 -1.16730 D52 -2.94981 -0.00003 0.00000 -0.00906 -0.00907 -2.95888 D53 1.00587 -0.00004 0.00000 -0.00848 -0.00850 0.99738 D54 -3.03108 -0.00002 0.00000 -0.00802 -0.00802 -3.03910 D55 -0.99097 0.00005 0.00000 -0.00984 -0.00980 -1.00077 D56 -1.11895 -0.00003 0.00000 -0.00742 -0.00743 -1.12637 D57 1.12728 0.00000 0.00000 -0.00696 -0.00695 1.12033 D58 -3.11579 0.00007 0.00000 -0.00878 -0.00873 -3.12452 D59 3.11954 -0.00004 0.00000 -0.00800 -0.00802 3.11152 D60 -0.91742 -0.00002 0.00000 -0.00755 -0.00755 -0.92497 D61 1.12269 0.00005 0.00000 -0.00936 -0.00932 1.11337 D62 -0.01053 0.00001 0.00000 0.00949 0.00949 -0.00104 D63 -1.77619 -0.00007 0.00000 0.00275 0.00275 -1.77344 D64 1.90649 0.00002 0.00000 0.01121 0.01122 1.91771 D65 1.76653 0.00005 0.00000 0.00483 0.00482 1.77135 D66 0.00088 -0.00002 0.00000 -0.00192 -0.00192 -0.00105 D67 -2.59963 0.00007 0.00000 0.00654 0.00655 -2.59308 D68 -1.92568 0.00010 0.00000 0.00702 0.00700 -1.91868 D69 2.59185 0.00003 0.00000 0.00028 0.00026 2.59211 D70 -0.00865 0.00011 0.00000 0.00874 0.00873 0.00007 D71 -2.17417 0.00006 0.00000 0.01282 0.01285 -2.16132 D72 2.45684 0.00005 0.00000 0.01461 0.01461 2.47144 D73 -0.20061 0.00002 0.00000 0.01244 0.01245 -0.18817 D74 2.18544 -0.00015 0.00000 -0.02330 -0.02335 2.16209 D75 0.21398 -0.00015 0.00000 -0.02586 -0.02589 0.18809 D76 -2.45175 -0.00007 0.00000 -0.01875 -0.01878 -2.47052 D77 -0.33678 0.00017 0.00000 0.03378 0.03378 -0.30301 D78 1.74741 0.00009 0.00000 0.03452 0.03450 1.78191 D79 -2.41106 0.00013 0.00000 0.03372 0.03374 -2.37732 D80 0.33167 -0.00010 0.00000 -0.02866 -0.02865 0.30302 D81 -1.75323 0.00008 0.00000 -0.02874 -0.02872 -1.78195 D82 2.40401 0.00002 0.00000 -0.02653 -0.02655 2.37745 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.060453 0.001800 NO RMS Displacement 0.011234 0.001200 NO Predicted change in Energy=-1.550223D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786137 0.705371 1.529414 2 6 0 -0.785493 -0.706044 1.529249 3 6 0 -1.107929 -1.366695 0.358068 4 6 0 -2.116367 -0.779142 -0.607304 5 6 0 -2.114762 0.778459 -0.609051 6 6 0 -1.107931 1.366038 0.358042 7 1 0 -0.320214 1.245136 2.349969 8 1 0 -0.318673 -1.245556 2.349455 9 1 0 -0.969944 -2.445540 0.305204 10 1 0 -1.947203 -1.173412 -1.618352 11 1 0 -1.941289 1.170070 -1.620436 12 1 0 -0.970727 2.445025 0.305761 13 1 0 -3.112218 1.140809 -0.324508 14 1 0 -3.113612 -1.138648 -0.318396 15 6 0 0.716846 -0.690805 -0.871375 16 1 0 0.388458 -1.344676 -1.667632 17 6 0 0.716695 0.692609 -0.869894 18 1 0 0.388949 1.347982 -1.665205 19 8 0 1.780602 1.144010 -0.092466 20 8 0 1.780644 -1.143970 -0.094949 21 6 0 2.579307 -0.000118 0.173071 22 1 0 3.467379 0.000600 -0.483748 23 1 0 2.879009 -0.001340 1.224733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411415 0.000000 3 C 2.401887 1.382783 0.000000 4 C 2.922132 2.518219 1.514632 0.000000 5 C 2.518654 2.922846 2.559437 1.557603 0.000000 6 C 1.382803 2.401919 2.732733 2.559420 1.514670 7 H 1.087079 2.167295 3.377843 4.008657 3.491989 8 H 2.167281 1.087076 2.145512 3.491658 4.009405 9 H 3.385369 2.134984 1.088918 2.218972 3.541277 10 H 3.845300 3.387535 2.155917 1.098310 2.203762 11 H 3.387015 3.843979 3.323273 2.203750 1.098340 12 H 2.134899 3.385332 3.814548 3.541389 2.218815 13 H 3.006208 3.501561 3.281869 2.181262 1.098718 14 H 3.497420 3.003511 2.128938 1.098731 2.181166 15 C 3.157856 2.832005 2.301774 2.846864 3.200867 16 H 3.975358 3.464976 2.518555 2.778178 3.448827 17 C 2.831138 3.157322 3.012951 3.203317 2.844741 18 H 3.464010 3.975283 3.701858 3.452596 2.776398 19 O 3.067744 3.554927 3.853600 4.376065 3.946435 20 O 3.556260 3.068364 2.932352 3.947443 4.374268 21 C 3.696431 3.695867 3.936682 4.823403 4.822051 22 H 4.758353 4.757986 4.848876 5.639281 5.637469 23 H 3.745073 3.744051 4.302438 5.377278 5.376671 6 7 8 9 10 6 C 0.000000 7 H 2.145434 0.000000 8 H 3.377732 2.490692 0.000000 9 H 3.814441 4.268994 2.458268 0.000000 10 H 3.325555 4.923824 4.289617 2.504678 0.000000 11 H 2.155751 4.289246 4.922211 4.210016 2.343491 12 H 1.088932 2.457985 4.268753 4.890566 4.212934 13 H 2.129266 3.867687 4.544086 4.224663 2.896017 14 H 3.279295 4.539347 3.865300 2.586920 1.746884 15 C 3.011956 3.898771 3.428381 2.703460 2.808566 16 H 3.700068 4.832231 4.080055 2.636141 2.342450 17 C 2.300128 3.427533 3.897778 3.751478 3.337451 18 H 2.516844 4.078616 4.831632 4.485523 3.437620 19 O 2.931873 3.223220 4.009983 4.539661 4.647075 20 O 3.853466 4.012362 3.223750 3.069193 4.027216 21 C 3.936537 3.833636 3.832239 4.312162 5.007506 22 H 4.848349 4.891287 4.890208 5.127952 5.655381 23 H 4.303088 3.613155 3.610851 4.651246 5.722692 11 12 13 14 15 11 H 0.000000 12 H 2.505541 0.000000 13 H 1.746814 2.585383 0.000000 14 H 2.898246 4.221877 2.279466 0.000000 15 C 3.330109 3.750598 4.279674 3.895993 0.000000 16 H 3.428395 4.483693 4.498483 3.758641 1.081393 17 C 2.802884 2.701948 3.893444 4.281227 1.383414 18 H 2.337448 2.633806 3.754805 4.501684 2.212314 19 O 4.023412 3.069371 4.898321 5.405082 2.259385 20 O 4.640547 4.539989 5.404907 4.899357 1.392790 21 C 5.002179 4.312665 5.826042 5.826416 2.244254 22 H 5.649195 5.127897 6.679561 6.680919 2.862469 23 H 5.718606 4.652922 6.292810 6.291759 3.089333 16 17 18 19 20 16 H 0.000000 17 C 2.212386 0.000000 18 H 2.692659 1.081412 0.000000 19 O 3.257724 1.392859 2.109931 0.000000 20 O 2.109928 2.259546 3.257659 2.287981 0.000000 21 C 3.161620 2.244320 3.161376 1.420376 1.420596 22 H 3.562457 2.862560 3.562023 2.075019 2.075158 23 H 4.046377 3.089438 4.046333 2.062362 2.062418 21 22 23 21 C 0.000000 22 H 1.104574 0.000000 23 H 1.093534 1.806956 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 0.814487 -0.705535 1.466840 2 6 0 0.814168 0.705881 1.466653 3 6 0 1.103269 1.366431 0.286746 4 6 0 2.083665 0.778621 -0.706941 5 6 0 2.081647 -0.778979 -0.708598 6 6 0 1.102633 -1.366301 0.286796 7 1 0 0.371999 -1.245172 2.300348 8 1 0 0.371024 1.245520 2.299808 9 1 0 0.964087 2.445308 0.237802 10 1 0 1.885864 1.172910 -1.712772 11 1 0 1.879346 -1.170571 -1.714620 12 1 0 0.963744 -2.445258 0.238475 13 1 0 3.086719 -1.141556 -0.452571 14 1 0 3.088818 1.137901 -0.446565 15 6 0 -0.755940 0.690942 -0.890206 16 1 0 -0.450213 1.344719 -1.695511 17 6 0 -0.756070 -0.692472 -0.888691 18 1 0 -0.451262 -1.347939 -1.692996 19 8 0 -1.797508 -1.143607 -0.081263 20 8 0 -1.797087 1.144372 -0.083808 21 6 0 -2.588059 0.000713 0.206883 22 1 0 -3.494479 0.000188 -0.424375 23 1 0 -2.857685 0.002028 1.266654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535936 0.9989113 0.9272960 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 649.1377190302 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Endo_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003270 0.000313 0.000792 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586317 A.U. after 11 cycles NFock= 11 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 0.000004952 0.000000729 0.000020143 2 6 -0.000002384 -0.000013711 -0.000021570 3 6 0.000021714 0.000019230 0.000015489 4 6 0.000012551 -0.000025203 0.000006043 5 6 0.000007498 0.000028391 -0.000002662 6 6 -0.000012167 0.000008574 -0.000012136 7 1 0.000005482 -0.000003752 -0.000004569 8 1 0.000004683 -0.000000519 -0.000000958 9 1 -0.000012165 -0.000001839 0.000005147 10 1 0.000010468 0.000001715 0.000003531 11 1 -0.000005793 0.000008946 0.000002452 12 1 -0.000008947 0.000001494 0.000002955 13 1 0.000008602 0.000007195 -0.000000868 14 1 0.000005031 -0.000018093 -0.000012451 15 6 -0.000090560 -0.000024334 -0.000023072 16 1 0.000004473 0.000005290 -0.000008899 17 6 -0.000020506 0.000004027 -0.000029170 18 1 0.000008821 -0.000013299 -0.000014211 19 8 -0.000001424 0.000051342 0.000002439 20 8 0.000057739 0.000033493 -0.000005992 21 6 0.000025098 -0.000069354 0.000066033 22 1 -0.000033296 -0.000005697 -0.000006202 23 1 0.000010129 0.000005377 0.000018527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090560 RMS 0.000022606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054103 RMS 0.000011322 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 --- -0.03870 0.00068 0.00213 0.00335 0.00509 Eigenvalues --- 0.01345 0.01464 0.01499 0.01620 0.02307 Eigenvalues --- 0.02382 0.02526 0.02871 0.03197 0.03528 Eigenvalues --- 0.03619 0.04080 0.04362 0.04643 0.05168 Eigenvalues --- 0.05189 0.05477 0.06873 0.07199 0.07477 Eigenvalues --- 0.07504 0.07956 0.08524 0.09093 0.09452 Eigenvalues --- 0.09607 0.10283 0.10658 0.10964 0.11807 Eigenvalues --- 0.11867 0.12625 0.14566 0.18598 0.18957 Eigenvalues --- 0.23099 0.25507 0.25796 0.25893 0.28662 Eigenvalues --- 0.29143 0.29884 0.30416 0.31510 0.31904 Eigenvalues --- 0.31953 0.32781 0.34005 0.35271 0.35275 Eigenvalues --- 0.35973 0.36065 0.38004 0.38794 0.39333 Eigenvalues --- 0.41531 0.41571 0.43842 Eigenvectors required to have negative eigenvalues: R8 R16 D69 D67 D76 1 -0.56380 -0.56377 -0.17462 0.17281 0.15385 D72 R18 D11 D5 D63 1 -0.15273 0.12215 -0.11673 0.11595 -0.11439 RFO step: Lambda0=5.673163873D-09 Lambda=-4.92194490D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160631 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66719 0.00001 0.00000 0.00003 0.00003 2.66722 R2 2.61312 0.00002 0.00000 -0.00003 -0.00003 2.61309 R3 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R4 2.61308 -0.00002 0.00000 -0.00006 -0.00006 2.61302 R5 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R6 2.86224 -0.00001 0.00000 0.00000 0.00000 2.86224 R7 2.05776 0.00000 0.00000 0.00002 0.00002 2.05777 R8 4.34972 -0.00003 0.00000 -0.00049 -0.00049 4.34923 R9 2.94344 0.00004 0.00000 0.00011 0.00011 2.94355 R10 2.07550 0.00000 0.00000 0.00003 0.00003 2.07553 R11 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R12 2.86231 -0.00001 0.00000 -0.00006 -0.00006 2.86225 R13 2.07556 0.00000 0.00000 -0.00004 -0.00004 2.07552 R14 2.07628 -0.00001 0.00000 0.00001 0.00001 2.07628 R15 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R16 4.34661 0.00000 0.00000 0.00072 0.00072 4.34733 R17 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R18 2.61427 0.00000 0.00000 -0.00004 -0.00004 2.61423 R19 2.63199 0.00004 0.00000 0.00013 0.00013 2.63212 R20 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R21 2.63212 0.00004 0.00000 0.00003 0.00003 2.63215 R22 2.68412 0.00005 0.00000 0.00040 0.00040 2.68452 R23 2.68454 -0.00003 0.00000 -0.00026 -0.00026 2.68428 R24 2.08734 -0.00002 0.00000 -0.00008 -0.00008 2.08726 R25 2.06648 0.00002 0.00000 0.00007 0.00007 2.06655 A1 2.06892 0.00000 0.00000 -0.00004 -0.00004 2.06889 A2 2.09027 0.00000 0.00000 -0.00003 -0.00003 2.09024 A3 2.09662 0.00000 0.00000 0.00009 0.00009 2.09671 A4 2.06890 0.00000 0.00000 0.00008 0.00008 2.06898 A5 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09678 0.00000 0.00000 -0.00013 -0.00013 2.09665 A7 2.10568 0.00001 0.00000 0.00050 0.00050 2.10619 A8 2.07707 0.00000 0.00000 -0.00011 -0.00011 2.07696 A9 1.69839 0.00000 0.00000 -0.00009 -0.00009 1.69829 A10 2.02390 0.00000 0.00000 -0.00022 -0.00022 2.02368 A11 1.64434 -0.00001 0.00000 -0.00069 -0.00069 1.64366 A12 1.73608 0.00000 0.00000 0.00037 0.00037 1.73646 A13 1.96920 0.00000 0.00000 -0.00002 -0.00002 1.96918 A14 1.92295 0.00000 0.00000 -0.00025 -0.00025 1.92270 A15 1.88576 -0.00001 0.00000 0.00026 0.00026 1.88602 A16 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93668 A17 1.90544 0.00001 0.00000 0.00019 0.00019 1.90563 A18 1.83837 0.00000 0.00000 -0.00015 -0.00015 1.83822 A19 1.96914 -0.00001 0.00000 0.00003 0.00003 1.96917 A20 1.93665 0.00001 0.00000 0.00001 0.00001 1.93666 A21 1.90558 0.00001 0.00000 0.00004 0.00004 1.90562 A22 1.92265 0.00000 0.00000 0.00013 0.00013 1.92278 A23 1.88617 0.00000 0.00000 -0.00024 -0.00024 1.88592 A24 1.83824 0.00000 0.00000 0.00003 0.00003 1.83827 A25 2.10622 0.00000 0.00000 -0.00026 -0.00026 2.10596 A26 2.07688 0.00000 0.00000 0.00005 0.00005 2.07693 A27 1.69889 -0.00001 0.00000 -0.00022 -0.00022 1.69867 A28 2.02359 0.00000 0.00000 0.00011 0.00011 2.02370 A29 1.64373 0.00000 0.00000 0.00048 0.00048 1.64421 A30 1.73607 0.00001 0.00000 0.00000 0.00000 1.73607 A31 1.54579 0.00001 0.00000 0.00003 0.00003 1.54583 A32 1.86814 0.00001 0.00000 0.00004 0.00004 1.86818 A33 1.78464 -0.00001 0.00000 0.00035 0.00035 1.78499 A34 2.22108 0.00000 0.00000 -0.00005 -0.00005 2.22102 A35 2.03273 0.00001 0.00000 -0.00006 -0.00006 2.03267 A36 1.90165 -0.00001 0.00000 -0.00010 -0.00010 1.90155 A37 1.86862 0.00000 0.00000 -0.00003 -0.00003 1.86859 A38 1.54556 0.00001 0.00000 0.00071 0.00071 1.54627 A39 1.78551 -0.00001 0.00000 -0.00085 -0.00085 1.78466 A40 2.22091 -0.00001 0.00000 -0.00016 -0.00016 2.22075 A41 1.90138 0.00000 0.00000 0.00017 0.00017 1.90155 A42 2.03261 0.00001 0.00000 0.00001 0.00001 2.03262 A43 1.84711 0.00000 0.00000 0.00007 0.00007 1.84718 A44 1.84689 0.00003 0.00000 0.00036 0.00036 1.84725 A45 1.87254 -0.00001 0.00000 0.00004 0.00004 1.87258 A46 1.91815 -0.00001 0.00000 -0.00016 -0.00016 1.91799 A47 1.91219 0.00001 0.00000 -0.00007 -0.00007 1.91213 A48 1.91808 -0.00002 0.00000 -0.00013 -0.00013 1.91795 A49 1.91200 0.00002 0.00000 0.00026 0.00026 1.91226 A50 1.92999 0.00001 0.00000 0.00006 0.00006 1.93005 D1 -0.00106 0.00000 0.00000 0.00104 0.00104 -0.00002 D2 2.89227 0.00000 0.00000 0.00079 0.00079 2.89306 D3 -2.89382 0.00000 0.00000 0.00091 0.00091 -2.89292 D4 -0.00049 0.00000 0.00000 0.00066 0.00066 0.00017 D5 0.58124 -0.00001 0.00000 -0.00003 -0.00003 0.58121 D6 -2.98700 0.00000 0.00000 -0.00029 -0.00029 -2.98729 D7 -1.15210 0.00000 0.00000 -0.00041 -0.00041 -1.15251 D8 -2.81011 -0.00001 0.00000 0.00008 0.00008 -2.81003 D9 -0.09517 0.00000 0.00000 -0.00018 -0.00018 -0.09534 D10 1.73973 0.00000 0.00000 -0.00030 -0.00030 1.73943 D11 -0.58121 0.00001 0.00000 0.00051 0.00051 -0.58070 D12 2.98708 0.00000 0.00000 0.00011 0.00011 2.98718 D13 1.15242 0.00000 0.00000 -0.00024 -0.00024 1.15218 D14 2.80959 0.00001 0.00000 0.00075 0.00075 2.81034 D15 0.09470 0.00000 0.00000 0.00034 0.00034 0.09504 D16 -1.73996 0.00000 0.00000 -0.00001 -0.00001 -1.73997 D17 0.55287 -0.00001 0.00000 -0.00312 -0.00312 0.54975 D18 2.72804 0.00000 0.00000 -0.00336 -0.00336 2.72468 D19 -1.55533 -0.00001 0.00000 -0.00353 -0.00353 -1.55886 D20 -3.00305 0.00000 0.00000 -0.00271 -0.00271 -3.00576 D21 -0.82788 0.00000 0.00000 -0.00295 -0.00295 -0.83083 D22 1.17193 -0.00001 0.00000 -0.00311 -0.00311 1.16882 D23 -1.21108 0.00000 0.00000 -0.00269 -0.00269 -1.21377 D24 0.96409 0.00000 0.00000 -0.00292 -0.00292 0.96117 D25 2.96390 -0.00001 0.00000 -0.00309 -0.00309 2.96081 D26 3.04076 0.00000 0.00000 -0.00108 -0.00108 3.03968 D27 -0.99556 0.00000 0.00000 -0.00111 -0.00111 -0.99667 D28 1.00232 -0.00001 0.00000 -0.00105 -0.00105 1.00127 D29 -1.11919 0.00001 0.00000 -0.00071 -0.00071 -1.11990 D30 1.12768 0.00001 0.00000 -0.00075 -0.00075 1.12693 D31 3.12556 0.00000 0.00000 -0.00069 -0.00069 3.12487 D32 0.92656 0.00000 0.00000 -0.00103 -0.00103 0.92554 D33 -3.10976 0.00000 0.00000 -0.00106 -0.00106 -3.11082 D34 -1.11187 -0.00001 0.00000 -0.00100 -0.00100 -1.11287 D35 -0.00297 0.00000 0.00000 0.00386 0.00386 0.00089 D36 2.16419 0.00000 0.00000 0.00406 0.00406 2.16825 D37 -2.10049 0.00001 0.00000 0.00412 0.00412 -2.09637 D38 -2.17061 0.00000 0.00000 0.00422 0.00422 -2.16639 D39 -0.00345 0.00000 0.00000 0.00442 0.00442 0.00097 D40 2.01506 0.00001 0.00000 0.00448 0.00448 2.01954 D41 2.09397 0.00000 0.00000 0.00430 0.00430 2.09827 D42 -2.02206 0.00000 0.00000 0.00451 0.00451 -2.01755 D43 -0.00355 0.00000 0.00000 0.00457 0.00457 0.00102 D44 -0.54859 0.00001 0.00000 -0.00260 -0.00260 -0.55119 D45 3.00726 0.00000 0.00000 -0.00234 -0.00234 3.00492 D46 1.21568 0.00000 0.00000 -0.00261 -0.00261 1.21307 D47 -2.72342 0.00000 0.00000 -0.00274 -0.00274 -2.72616 D48 0.83243 0.00000 0.00000 -0.00248 -0.00248 0.82995 D49 -0.95915 -0.00001 0.00000 -0.00275 -0.00275 -0.96190 D50 1.56003 0.00001 0.00000 -0.00270 -0.00270 1.55733 D51 -1.16730 0.00000 0.00000 -0.00244 -0.00244 -1.16975 D52 -2.95888 0.00000 0.00000 -0.00271 -0.00271 -2.96159 D53 0.99738 0.00000 0.00000 -0.00103 -0.00103 0.99635 D54 -3.03910 -0.00001 0.00000 -0.00094 -0.00094 -3.04004 D55 -1.00077 0.00000 0.00000 -0.00084 -0.00084 -1.00161 D56 -1.12637 0.00000 0.00000 -0.00082 -0.00082 -1.12719 D57 1.12033 -0.00001 0.00000 -0.00073 -0.00073 1.11960 D58 -3.12452 0.00000 0.00000 -0.00063 -0.00063 -3.12515 D59 3.11152 0.00000 0.00000 -0.00104 -0.00104 3.11048 D60 -0.92497 -0.00001 0.00000 -0.00095 -0.00095 -0.92592 D61 1.11337 0.00001 0.00000 -0.00085 -0.00085 1.11252 D62 -0.00104 -0.00001 0.00000 0.00125 0.00125 0.00021 D63 -1.77344 -0.00002 0.00000 0.00040 0.00040 -1.77304 D64 1.91771 -0.00002 0.00000 0.00034 0.00034 1.91806 D65 1.77135 0.00001 0.00000 0.00130 0.00130 1.77266 D66 -0.00105 0.00000 0.00000 0.00045 0.00045 -0.00059 D67 -2.59308 0.00000 0.00000 0.00039 0.00039 -2.59269 D68 -1.91868 0.00001 0.00000 0.00087 0.00087 -1.91781 D69 2.59211 0.00000 0.00000 0.00002 0.00002 2.59212 D70 0.00007 -0.00001 0.00000 -0.00004 -0.00004 0.00003 D71 -2.16132 0.00001 0.00000 0.00074 0.00074 -2.16058 D72 2.47144 0.00000 0.00000 0.00054 0.00054 2.47198 D73 -0.18817 0.00001 0.00000 0.00092 0.00092 -0.18725 D74 2.16209 -0.00002 0.00000 -0.00128 -0.00128 2.16081 D75 0.18809 -0.00001 0.00000 -0.00092 -0.00092 0.18718 D76 -2.47052 -0.00001 0.00000 -0.00090 -0.00090 -2.47142 D77 -0.30301 0.00002 0.00000 0.00151 0.00151 -0.30149 D78 1.78191 -0.00002 0.00000 0.00129 0.00129 1.78320 D79 -2.37732 -0.00001 0.00000 0.00121 0.00121 -2.37611 D80 0.30302 -0.00002 0.00000 -0.00150 -0.00150 0.30152 D81 -1.78195 0.00001 0.00000 -0.00125 -0.00125 -1.78320 D82 2.37745 0.00000 0.00000 -0.00141 -0.00141 2.37605 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007789 0.001800 NO RMS Displacement 0.001606 0.001200 NO Predicted change in Energy=-2.432516D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784975 0.705555 1.529134 2 6 0 -0.785380 -0.705876 1.529146 3 6 0 -1.108213 -1.366520 0.358111 4 6 0 -2.115583 -0.778716 -0.608221 5 6 0 -2.115628 0.778943 -0.607788 6 6 0 -1.107428 1.366261 0.357984 7 1 0 -0.317951 1.245048 2.349235 8 1 0 -0.318799 -1.245631 2.349336 9 1 0 -0.971054 -2.445498 0.305625 10 1 0 -1.943851 -1.171378 -1.619478 11 1 0 -1.944900 1.172158 -1.618993 12 1 0 -0.969761 2.445171 0.305437 13 1 0 -3.112784 1.139875 -0.320387 14 1 0 -3.113010 -1.139874 -0.322038 15 6 0 0.716703 -0.691715 -0.871229 16 1 0 0.388665 -1.346367 -1.666991 17 6 0 0.716449 0.691677 -0.871141 18 1 0 0.388572 1.346085 -1.667190 19 8 0 1.780271 1.144169 -0.094204 20 8 0 1.780653 -1.143910 -0.094324 21 6 0 2.578735 0.000169 0.173735 22 1 0 3.467603 0.000305 -0.481935 23 1 0 2.877055 0.000231 1.225827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411431 0.000000 3 C 2.401931 1.382750 0.000000 4 C 2.922646 2.518548 1.514630 0.000000 5 C 2.518424 2.922454 2.559464 1.557659 0.000000 6 C 1.382787 2.401892 2.732781 2.559463 1.514636 7 H 1.087074 2.167288 3.377777 4.009195 3.491831 8 H 2.167298 1.087081 2.145406 3.491931 4.008999 9 H 3.385371 2.134893 1.088927 2.218834 3.541383 10 H 3.844429 3.387121 2.155743 1.098325 2.203810 11 H 3.387307 3.844773 3.324736 2.203793 1.098318 12 H 2.134911 3.385345 3.814569 3.541345 2.218852 13 H 3.004672 3.499197 3.280347 2.181341 1.098722 14 H 3.500314 3.005512 2.129127 1.098725 2.181349 15 C 3.157395 2.831652 2.301512 2.845801 3.202239 16 H 3.975303 3.464665 2.518350 2.777495 3.451136 17 C 2.831217 3.157534 3.012744 3.201809 2.845633 18 H 3.464676 3.975584 3.701409 3.450650 2.777589 19 O 3.067263 3.555348 3.853763 4.374857 3.946541 20 O 3.555079 3.067907 2.932542 3.946911 4.375159 21 C 3.694486 3.694984 3.936422 4.822316 4.822272 22 H 4.756700 4.757205 4.848915 5.638686 5.638668 23 H 3.741650 3.742194 4.301547 5.375586 5.375446 6 7 8 9 10 6 C 0.000000 7 H 2.145472 0.000000 8 H 3.377780 2.490679 0.000000 9 H 3.814557 4.268843 2.458022 0.000000 10 H 3.324089 4.922738 4.289265 2.505143 0.000000 11 H 2.155799 4.289418 4.923164 4.211884 2.343536 12 H 1.088927 2.458102 4.268875 4.890670 4.211125 13 H 2.129058 3.866398 4.541410 4.223008 2.897574 14 H 3.281083 4.542677 3.867175 2.585844 1.746790 15 C 3.012255 3.897813 3.427991 2.703566 2.805085 16 H 3.700968 4.831647 4.079404 2.635933 2.339554 17 C 2.300508 3.427394 3.898252 3.751575 3.332893 18 H 2.517886 4.079345 4.832168 4.485163 3.432214 19 O 2.931315 3.222283 4.011001 4.540415 4.642984 20 O 3.853122 4.010267 3.223278 3.070177 4.024771 21 C 3.935473 3.830576 3.831574 4.312736 5.004190 22 H 4.847907 4.888285 4.889303 5.128731 5.652493 23 H 4.300616 3.608279 3.609422 4.651485 5.719228 11 12 13 14 15 11 H 0.000000 12 H 2.504972 0.000000 13 H 1.746817 2.586117 0.000000 14 H 2.896906 4.223718 2.279750 0.000000 15 C 3.334262 3.750834 4.280551 3.894761 0.000000 16 H 3.433773 4.484590 4.500543 3.756763 1.081395 17 C 2.805873 2.702292 3.894513 4.280286 1.383391 18 H 2.340441 2.635207 3.757112 4.500056 2.212205 19 O 4.025253 3.068387 4.898282 5.404902 2.259516 20 O 4.644194 4.539393 5.404859 4.898960 1.392857 21 C 5.005068 4.311288 5.825502 5.825929 2.244507 22 H 5.653435 5.127136 6.680284 6.680572 2.863195 23 H 5.719936 4.650038 6.290289 6.290995 3.089264 16 17 18 19 20 16 H 0.000000 17 C 2.212338 0.000000 18 H 2.692452 1.081410 0.000000 19 O 3.257758 1.392874 2.109948 0.000000 20 O 2.109952 2.259503 3.257587 2.288078 0.000000 21 C 3.161935 2.244562 3.161852 1.420588 1.420460 22 H 3.563388 2.863271 3.563199 2.075053 2.074914 23 H 4.046456 3.089271 4.046409 2.062526 2.062512 21 22 23 21 C 0.000000 22 H 1.104531 0.000000 23 H 1.093570 1.806986 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 0.813324 -0.705479 1.466820 2 6 0 0.813870 0.705952 1.466678 3 6 0 1.103358 1.366448 0.286874 4 6 0 2.082799 0.778446 -0.707637 5 6 0 2.082700 -0.779213 -0.707049 6 6 0 1.102295 -1.366332 0.287045 7 1 0 0.369741 -1.244843 2.299917 8 1 0 0.370842 1.245836 2.299743 9 1 0 0.964872 2.445436 0.238199 10 1 0 1.882436 1.171027 -1.713645 11 1 0 1.883263 -1.172510 -1.712953 12 1 0 0.963083 -2.445234 0.238540 13 1 0 3.087585 -1.140220 -0.448067 14 1 0 3.087993 1.139529 -0.449954 15 6 0 -0.755826 0.691712 -0.890036 16 1 0 -0.450471 1.346252 -1.694866 17 6 0 -0.755709 -0.691680 -0.889817 18 1 0 -0.450653 -1.346200 -1.694796 19 8 0 -1.797066 -1.143986 -0.082914 20 8 0 -1.797222 1.144093 -0.083254 21 6 0 -2.587477 0.000122 0.207494 22 1 0 -3.494620 0.000014 -0.422649 23 1 0 -2.855777 0.000194 1.267640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534413 0.9990776 0.9274504 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 649.1494037206 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Endo_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 0.000071 -0.000044 Ang= -0.01 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) = -500.490586518 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000461 0.000001059 0.000000785 2 6 -0.000001930 0.000001951 0.000006282 3 6 0.000000706 -0.000000544 -0.000010610 4 6 0.000002639 -0.000002791 -0.000000747 5 6 -0.000001423 -0.000000222 0.000000632 6 6 -0.000001538 0.000001821 0.000001888 7 1 -0.000001920 0.000001305 0.000000615 8 1 -0.000000715 0.000001039 -0.000000637 9 1 0.000001770 0.000000252 -0.000002580 10 1 -0.000001015 -0.000000580 -0.000000846 11 1 0.000003286 -0.000000644 -0.000000653 12 1 -0.000003554 0.000000387 0.000000564 13 1 -0.000000313 0.000000786 -0.000002228 14 1 0.000000732 0.000000467 -0.000000483 15 6 0.000015713 -0.000009059 0.000008517 16 1 0.000006070 0.000000634 -0.000001643 17 6 -0.000008923 0.000008162 -0.000001727 18 1 -0.000002452 0.000001772 0.000000798 19 8 0.000037570 -0.000027662 -0.000002019 20 8 -0.000032273 -0.000031452 -0.000001044 21 6 -0.000009101 0.000053286 0.000001944 22 1 -0.000002732 0.000005206 0.000001759 23 1 -0.000000135 -0.000005171 0.000001432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053286 RMS 0.000010799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034115 RMS 0.000004498 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 --- -0.03842 0.00070 0.00226 0.00338 0.00506 Eigenvalues --- 0.01346 0.01458 0.01498 0.01618 0.02310 Eigenvalues --- 0.02383 0.02525 0.02847 0.03196 0.03529 Eigenvalues --- 0.03620 0.04080 0.04362 0.04642 0.05145 Eigenvalues --- 0.05189 0.05473 0.06605 0.07198 0.07463 Eigenvalues --- 0.07504 0.07957 0.08524 0.09070 0.09450 Eigenvalues --- 0.09582 0.10315 0.10658 0.10963 0.11808 Eigenvalues --- 0.11867 0.12622 0.14566 0.18598 0.18933 Eigenvalues --- 0.23096 0.25492 0.25799 0.25893 0.28662 Eigenvalues --- 0.29135 0.29884 0.30415 0.31510 0.31894 Eigenvalues --- 0.31932 0.32786 0.34008 0.35271 0.35275 Eigenvalues --- 0.35973 0.36065 0.38056 0.38794 0.39370 Eigenvalues --- 0.41528 0.41573 0.43842 Eigenvectors required to have negative eigenvalues: R8 R16 D69 D67 D72 1 -0.56460 -0.56192 -0.17519 0.17461 -0.15234 D76 R18 D11 D5 D65 1 0.15228 0.12187 -0.11682 0.11530 0.11449 RFO step: Lambda0=6.281740753D-11 Lambda=-4.11347415D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014631 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00001 0.00001 2.66723 R2 2.61309 0.00000 0.00000 -0.00003 -0.00003 2.61306 R3 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R4 2.61302 0.00001 0.00000 0.00004 0.00004 2.61306 R5 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34923 0.00000 0.00000 -0.00062 -0.00062 4.34861 R9 2.94355 0.00000 0.00000 0.00001 0.00001 2.94356 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R13 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R14 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34733 0.00001 0.00000 0.00072 0.00072 4.34805 R17 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R18 2.61423 0.00001 0.00000 0.00002 0.00002 2.61425 R19 2.63212 -0.00001 0.00000 -0.00002 -0.00002 2.63209 R20 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R21 2.63215 0.00001 0.00000 0.00001 0.00001 2.63216 R22 2.68452 -0.00003 0.00000 -0.00021 -0.00021 2.68431 R23 2.68428 0.00003 0.00000 0.00019 0.00019 2.68447 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06654 A1 2.06889 0.00000 0.00000 0.00003 0.00003 2.06892 A2 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A3 2.09671 0.00000 0.00000 -0.00001 -0.00001 2.09670 A4 2.06898 0.00000 0.00000 -0.00003 -0.00003 2.06895 A5 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09023 A6 2.09665 0.00000 0.00000 0.00001 0.00001 2.09666 A7 2.10619 0.00000 0.00000 -0.00005 -0.00005 2.10613 A8 2.07696 0.00000 0.00000 -0.00002 -0.00002 2.07694 A9 1.69829 0.00000 0.00000 0.00011 0.00011 1.69841 A10 2.02368 0.00000 0.00000 -0.00002 -0.00002 2.02367 A11 1.64366 0.00000 0.00000 0.00018 0.00018 1.64383 A12 1.73646 0.00000 0.00000 -0.00008 -0.00008 1.73638 A13 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A14 1.92270 0.00000 0.00000 0.00002 0.00002 1.92272 A15 1.88602 0.00000 0.00000 -0.00002 -0.00002 1.88600 A16 1.93668 0.00000 0.00000 0.00000 0.00000 1.93668 A17 1.90563 0.00000 0.00000 0.00000 0.00000 1.90563 A18 1.83822 0.00000 0.00000 0.00001 0.00001 1.83823 A19 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A20 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A21 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A22 1.92278 0.00000 0.00000 -0.00002 -0.00002 1.92275 A23 1.88592 0.00000 0.00000 0.00002 0.00002 1.88594 A24 1.83827 0.00000 0.00000 -0.00001 -0.00001 1.83826 A25 2.10596 0.00000 0.00000 0.00005 0.00005 2.10601 A26 2.07693 0.00000 0.00000 0.00004 0.00004 2.07697 A27 1.69867 0.00000 0.00000 -0.00009 -0.00009 1.69858 A28 2.02370 0.00000 0.00000 0.00000 0.00000 2.02370 A29 1.64421 0.00000 0.00000 -0.00018 -0.00018 1.64403 A30 1.73607 0.00000 0.00000 0.00007 0.00007 1.73614 A31 1.54583 0.00000 0.00000 0.00018 0.00018 1.54601 A32 1.86818 0.00000 0.00000 0.00014 0.00014 1.86833 A33 1.78499 0.00000 0.00000 -0.00009 -0.00009 1.78490 A34 2.22102 0.00000 0.00000 -0.00015 -0.00015 2.22088 A35 2.03267 0.00000 0.00000 -0.00001 -0.00001 2.03266 A36 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A37 1.86859 0.00000 0.00000 -0.00015 -0.00015 1.86844 A38 1.54627 0.00000 0.00000 -0.00019 -0.00019 1.54608 A39 1.78466 0.00000 0.00000 0.00011 0.00011 1.78477 A40 2.22075 0.00000 0.00000 0.00014 0.00014 2.22090 A41 1.90155 0.00000 0.00000 -0.00001 -0.00001 1.90154 A42 2.03262 0.00000 0.00000 0.00001 0.00001 2.03263 A43 1.84718 0.00000 0.00000 0.00004 0.00004 1.84722 A44 1.84725 -0.00001 0.00000 -0.00009 -0.00009 1.84716 A45 1.87258 0.00001 0.00000 0.00002 0.00002 1.87260 A46 1.91799 -0.00001 0.00000 -0.00004 -0.00004 1.91795 A47 1.91213 0.00000 0.00000 0.00012 0.00012 1.91225 A48 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A49 1.91226 0.00000 0.00000 -0.00011 -0.00011 1.91215 A50 1.93005 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -0.00002 0.00000 0.00000 0.00016 0.00016 0.00013 D2 2.89306 0.00000 0.00000 0.00003 0.00003 2.89309 D3 -2.89292 0.00000 0.00000 0.00003 0.00003 -2.89288 D4 0.00017 0.00000 0.00000 -0.00010 -0.00010 0.00007 D5 0.58121 0.00000 0.00000 -0.00020 -0.00020 0.58101 D6 -2.98729 0.00000 0.00000 0.00002 0.00002 -2.98727 D7 -1.15251 0.00000 0.00000 0.00006 0.00006 -1.15245 D8 -2.81003 0.00000 0.00000 -0.00007 -0.00007 -2.81011 D9 -0.09534 0.00000 0.00000 0.00015 0.00015 -0.09519 D10 1.73943 0.00000 0.00000 0.00019 0.00019 1.73962 D11 -0.58070 0.00000 0.00000 -0.00021 -0.00021 -0.58091 D12 2.98718 0.00000 0.00000 0.00003 0.00003 2.98722 D13 1.15218 0.00000 0.00000 0.00006 0.00006 1.15224 D14 2.81034 0.00000 0.00000 -0.00007 -0.00007 2.81027 D15 0.09504 0.00000 0.00000 0.00017 0.00017 0.09521 D16 -1.73997 0.00000 0.00000 0.00019 0.00019 -1.73977 D17 0.54975 0.00000 0.00000 0.00029 0.00029 0.55004 D18 2.72468 0.00000 0.00000 0.00030 0.00030 2.72498 D19 -1.55886 0.00000 0.00000 0.00031 0.00031 -1.55854 D20 -3.00576 0.00000 0.00000 0.00006 0.00006 -3.00570 D21 -0.83083 0.00000 0.00000 0.00007 0.00007 -0.83076 D22 1.16882 0.00000 0.00000 0.00008 0.00008 1.16890 D23 -1.21377 0.00000 0.00000 0.00006 0.00006 -1.21371 D24 0.96117 0.00000 0.00000 0.00007 0.00007 0.96123 D25 2.96081 0.00000 0.00000 0.00008 0.00008 2.96089 D26 3.03968 0.00000 0.00000 -0.00006 -0.00006 3.03962 D27 -0.99667 0.00000 0.00000 -0.00012 -0.00012 -0.99679 D28 1.00127 0.00000 0.00000 -0.00009 -0.00009 1.00118 D29 -1.11990 0.00000 0.00000 -0.00007 -0.00007 -1.11997 D30 1.12693 0.00000 0.00000 -0.00012 -0.00012 1.12681 D31 3.12487 0.00000 0.00000 -0.00009 -0.00009 3.12478 D32 0.92554 0.00000 0.00000 -0.00005 -0.00005 0.92548 D33 -3.11082 0.00000 0.00000 -0.00011 -0.00011 -3.11093 D34 -1.11287 0.00000 0.00000 -0.00008 -0.00008 -1.11296 D35 0.00089 0.00000 0.00000 -0.00031 -0.00031 0.00057 D36 2.16825 0.00000 0.00000 -0.00034 -0.00034 2.16791 D37 -2.09637 0.00000 0.00000 -0.00035 -0.00035 -2.09671 D38 -2.16639 0.00000 0.00000 -0.00033 -0.00033 -2.16672 D39 0.00097 0.00000 0.00000 -0.00035 -0.00035 0.00062 D40 2.01954 0.00000 0.00000 -0.00036 -0.00036 2.01918 D41 2.09827 0.00000 0.00000 -0.00035 -0.00035 2.09793 D42 -2.01755 0.00000 0.00000 -0.00037 -0.00037 -2.01792 D43 0.00102 0.00000 0.00000 -0.00038 -0.00038 0.00064 D44 -0.55119 0.00000 0.00000 0.00029 0.00029 -0.55090 D45 3.00492 0.00000 0.00000 0.00006 0.00006 3.00498 D46 1.21307 0.00000 0.00000 0.00007 0.00007 1.21314 D47 -2.72616 0.00000 0.00000 0.00030 0.00030 -2.72586 D48 0.82995 0.00000 0.00000 0.00007 0.00007 0.83002 D49 -0.96190 0.00000 0.00000 0.00008 0.00008 -0.96181 D50 1.55733 0.00000 0.00000 0.00032 0.00032 1.55765 D51 -1.16975 0.00000 0.00000 0.00009 0.00009 -1.16966 D52 -2.96159 0.00000 0.00000 0.00010 0.00010 -2.96149 D53 0.99635 0.00000 0.00000 -0.00012 -0.00012 0.99622 D54 -3.04004 0.00000 0.00000 -0.00007 -0.00007 -3.04012 D55 -1.00161 0.00000 0.00000 -0.00010 -0.00010 -1.00171 D56 -1.12719 0.00000 0.00000 -0.00013 -0.00013 -1.12732 D57 1.11960 0.00000 0.00000 -0.00008 -0.00008 1.11952 D58 -3.12515 0.00000 0.00000 -0.00010 -0.00010 -3.12525 D59 3.11048 0.00000 0.00000 -0.00009 -0.00009 3.11038 D60 -0.92592 0.00000 0.00000 -0.00004 -0.00004 -0.92596 D61 1.11252 0.00000 0.00000 -0.00007 -0.00007 1.11245 D62 0.00021 0.00000 0.00000 0.00012 0.00012 0.00034 D63 -1.77304 0.00000 0.00000 0.00043 0.00043 -1.77261 D64 1.91806 0.00000 0.00000 0.00017 0.00017 1.91822 D65 1.77266 0.00000 0.00000 0.00042 0.00042 1.77308 D66 -0.00059 0.00000 0.00000 0.00073 0.00073 0.00014 D67 -2.59269 0.00000 0.00000 0.00047 0.00047 -2.59222 D68 -1.91781 0.00000 0.00000 0.00015 0.00015 -1.91766 D69 2.59212 0.00000 0.00000 0.00046 0.00046 2.59258 D70 0.00003 0.00001 0.00000 0.00019 0.00019 0.00023 D71 -2.16058 0.00000 0.00000 -0.00031 -0.00031 -2.16089 D72 2.47198 0.00000 0.00000 -0.00048 -0.00048 2.47151 D73 -0.18725 0.00000 0.00000 -0.00019 -0.00019 -0.18744 D74 2.16081 0.00000 0.00000 -0.00021 -0.00021 2.16061 D75 0.18718 0.00000 0.00000 -0.00008 -0.00008 0.18709 D76 -2.47142 0.00000 0.00000 -0.00036 -0.00036 -2.47179 D77 -0.30149 0.00000 0.00000 -0.00004 -0.00004 -0.30153 D78 1.78320 0.00000 0.00000 -0.00005 -0.00005 1.78315 D79 -2.37611 0.00000 0.00000 0.00001 0.00001 -2.37609 D80 0.30152 0.00000 0.00000 0.00014 0.00014 0.30166 D81 -1.78320 0.00000 0.00000 0.00018 0.00018 -1.78302 D82 2.37605 0.00001 0.00000 0.00024 0.00024 2.37629 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000586 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-2.053605D-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) 1.3827 -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(3,15) 2.3015 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0987 -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(6,17) 2.3005 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5384 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7619 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1327 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5441 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7622 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1292 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6756 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0008 -DE/DX = 0.0 ! ! A9 A(2,3,15) 97.3051 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9484 -DE/DX = 0.0 ! ! A11 A(4,3,15) 94.1746 -DE/DX = 0.0 ! ! A12 A(9,3,15) 99.4916 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8255 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1627 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0611 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9633 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1843 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3221 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8251 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9624 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1839 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.167 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0555 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3252 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6626 -DE/DX = 0.0 ! ! A26 A(1,6,12) 118.9994 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.3267 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9495 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.2064 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4695 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5693 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.0389 -DE/DX = 0.0 ! ! A33 A(3,15,20) 102.2724 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2553 -DE/DX = 0.0 ! ! A35 A(16,15,20) 116.4635 -DE/DX = 0.0 ! ! A36 A(17,15,20) 108.9509 -DE/DX = 0.0 ! ! A37 A(6,17,15) 107.0623 -DE/DX = 0.0 ! ! A38 A(6,17,18) 88.5946 -DE/DX = 0.0 ! ! A39 A(6,17,19) 102.2537 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2398 -DE/DX = 0.0 ! ! A41 A(15,17,19) 108.9508 -DE/DX = 0.0 ! ! A42 A(18,17,19) 116.4607 -DE/DX = 0.0 ! ! A43 A(17,19,21) 105.8356 -DE/DX = 0.0 ! ! A44 A(15,20,21) 105.8398 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2909 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8926 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5568 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8903 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5646 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0014 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.76 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7519 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0095 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.3008 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1589 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -66.0341 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0031 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4629 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 99.662 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2717 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1531 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 66.0149 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0206 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4454 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -99.6927 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.4983 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.1128 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.3159 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.2173 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.6028 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9685 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -69.5438 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 55.0708 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) 169.6421 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) 174.161 -DE/DX = 0.0 ! ! D27 D(2,3,15,17) -57.1052 -DE/DX = 0.0 ! ! D28 D(2,3,15,20) 57.3687 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) -64.1656 -DE/DX = 0.0 ! ! D30 D(4,3,15,17) 64.5682 -DE/DX = 0.0 ! ! D31 D(4,3,15,20) 179.0421 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) 53.0293 -DE/DX = 0.0 ! ! D33 D(9,3,15,17) -178.2369 -DE/DX = 0.0 ! ! D34 D(9,3,15,20) -63.763 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0508 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.2313 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1129 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1249 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0556 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.7113 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.2222 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.5973 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0585 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.581 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 172.169 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 69.5037 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -156.1973 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 47.5527 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) -55.1126 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 89.2285 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -67.0215 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) -169.6868 -DE/DX = 0.0 ! ! D53 D(1,6,17,15) 57.0866 -DE/DX = 0.0 ! ! D54 D(1,6,17,18) -174.1817 -DE/DX = 0.0 ! ! D55 D(1,6,17,19) -57.3879 -DE/DX = 0.0 ! ! D56 D(5,6,17,15) -64.5834 -DE/DX = 0.0 ! ! D57 D(5,6,17,18) 64.1483 -DE/DX = 0.0 ! ! D58 D(5,6,17,19) -179.0579 -DE/DX = 0.0 ! ! D59 D(12,6,17,15) 178.2172 -DE/DX = 0.0 ! ! D60 D(12,6,17,18) -53.0511 -DE/DX = 0.0 ! ! D61 D(12,6,17,19) 63.7427 -DE/DX = 0.0 ! ! D62 D(3,15,17,6) 0.0123 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -101.5876 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 109.8966 -DE/DX = 0.0 ! ! D65 D(16,15,17,6) 101.5658 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0341 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -148.5499 -DE/DX = 0.0 ! ! D68 D(20,15,17,6) -109.8824 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 148.5177 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0019 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -123.7921 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 141.6343 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) -10.7285 -DE/DX = 0.0 ! ! D74 D(6,17,19,21) 123.8056 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) 10.7243 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -141.6022 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) -17.2743 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) 102.1698 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) -136.1409 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) 17.2758 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -102.1697 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) 136.1374 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784975 0.705555 1.529134 2 6 0 -0.785380 -0.705876 1.529146 3 6 0 -1.108213 -1.366520 0.358111 4 6 0 -2.115583 -0.778716 -0.608221 5 6 0 -2.115628 0.778943 -0.607788 6 6 0 -1.107428 1.366261 0.357984 7 1 0 -0.317951 1.245048 2.349235 8 1 0 -0.318799 -1.245631 2.349336 9 1 0 -0.971054 -2.445498 0.305625 10 1 0 -1.943851 -1.171378 -1.619478 11 1 0 -1.944900 1.172158 -1.618993 12 1 0 -0.969761 2.445171 0.305437 13 1 0 -3.112784 1.139875 -0.320387 14 1 0 -3.113010 -1.139874 -0.322038 15 6 0 0.716703 -0.691715 -0.871229 16 1 0 0.388665 -1.346367 -1.666991 17 6 0 0.716449 0.691677 -0.871141 18 1 0 0.388572 1.346085 -1.667190 19 8 0 1.780271 1.144169 -0.094204 20 8 0 1.780653 -1.143910 -0.094324 21 6 0 2.578735 0.000169 0.173735 22 1 0 3.467603 0.000305 -0.481935 23 1 0 2.877055 0.000231 1.225827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411431 0.000000 3 C 2.401931 1.382750 0.000000 4 C 2.922646 2.518548 1.514630 0.000000 5 C 2.518424 2.922454 2.559464 1.557659 0.000000 6 C 1.382787 2.401892 2.732781 2.559463 1.514636 7 H 1.087074 2.167288 3.377777 4.009195 3.491831 8 H 2.167298 1.087081 2.145406 3.491931 4.008999 9 H 3.385371 2.134893 1.088927 2.218834 3.541383 10 H 3.844429 3.387121 2.155743 1.098325 2.203810 11 H 3.387307 3.844773 3.324736 2.203793 1.098318 12 H 2.134911 3.385345 3.814569 3.541345 2.218852 13 H 3.004672 3.499197 3.280347 2.181341 1.098722 14 H 3.500314 3.005512 2.129127 1.098725 2.181349 15 C 3.157395 2.831652 2.301512 2.845801 3.202239 16 H 3.975303 3.464665 2.518350 2.777495 3.451136 17 C 2.831217 3.157534 3.012744 3.201809 2.845633 18 H 3.464676 3.975584 3.701409 3.450650 2.777589 19 O 3.067263 3.555348 3.853763 4.374857 3.946541 20 O 3.555079 3.067907 2.932542 3.946911 4.375159 21 C 3.694486 3.694984 3.936422 4.822316 4.822272 22 H 4.756700 4.757205 4.848915 5.638686 5.638668 23 H 3.741650 3.742194 4.301547 5.375586 5.375446 6 7 8 9 10 6 C 0.000000 7 H 2.145472 0.000000 8 H 3.377780 2.490679 0.000000 9 H 3.814557 4.268843 2.458022 0.000000 10 H 3.324089 4.922738 4.289265 2.505143 0.000000 11 H 2.155799 4.289418 4.923164 4.211884 2.343536 12 H 1.088927 2.458102 4.268875 4.890670 4.211125 13 H 2.129058 3.866398 4.541410 4.223008 2.897574 14 H 3.281083 4.542677 3.867175 2.585844 1.746790 15 C 3.012255 3.897813 3.427991 2.703566 2.805085 16 H 3.700968 4.831647 4.079404 2.635933 2.339554 17 C 2.300508 3.427394 3.898252 3.751575 3.332893 18 H 2.517886 4.079345 4.832168 4.485163 3.432214 19 O 2.931315 3.222283 4.011001 4.540415 4.642984 20 O 3.853122 4.010267 3.223278 3.070177 4.024771 21 C 3.935473 3.830576 3.831574 4.312736 5.004190 22 H 4.847907 4.888285 4.889303 5.128731 5.652493 23 H 4.300616 3.608279 3.609422 4.651485 5.719228 11 12 13 14 15 11 H 0.000000 12 H 2.504972 0.000000 13 H 1.746817 2.586117 0.000000 14 H 2.896906 4.223718 2.279750 0.000000 15 C 3.334262 3.750834 4.280551 3.894761 0.000000 16 H 3.433773 4.484590 4.500543 3.756763 1.081395 17 C 2.805873 2.702292 3.894513 4.280286 1.383391 18 H 2.340441 2.635207 3.757112 4.500056 2.212205 19 O 4.025253 3.068387 4.898282 5.404902 2.259516 20 O 4.644194 4.539393 5.404859 4.898960 1.392857 21 C 5.005068 4.311288 5.825502 5.825929 2.244507 22 H 5.653435 5.127136 6.680284 6.680572 2.863195 23 H 5.719936 4.650038 6.290289 6.290995 3.089264 16 17 18 19 20 16 H 0.000000 17 C 2.212338 0.000000 18 H 2.692452 1.081410 0.000000 19 O 3.257758 1.392874 2.109948 0.000000 20 O 2.109952 2.259503 3.257587 2.288078 0.000000 21 C 3.161935 2.244562 3.161852 1.420588 1.420460 22 H 3.563388 2.863271 3.563199 2.075053 2.074914 23 H 4.046456 3.089271 4.046409 2.062526 2.062512 21 22 23 21 C 0.000000 22 H 1.104531 0.000000 23 H 1.093570 1.806986 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 0.813324 -0.705479 1.466820 2 6 0 0.813870 0.705952 1.466678 3 6 0 1.103358 1.366448 0.286874 4 6 0 2.082799 0.778446 -0.707637 5 6 0 2.082700 -0.779213 -0.707049 6 6 0 1.102295 -1.366332 0.287045 7 1 0 0.369741 -1.244843 2.299917 8 1 0 0.370842 1.245836 2.299743 9 1 0 0.964872 2.445436 0.238199 10 1 0 1.882436 1.171027 -1.713645 11 1 0 1.883263 -1.172510 -1.712953 12 1 0 0.963083 -2.445234 0.238540 13 1 0 3.087585 -1.140220 -0.448067 14 1 0 3.087993 1.139529 -0.449954 15 6 0 -0.755826 0.691712 -0.890036 16 1 0 -0.450471 1.346252 -1.694866 17 6 0 -0.755709 -0.691680 -0.889817 18 1 0 -0.450653 -1.346200 -1.694796 19 8 0 -1.797066 -1.143986 -0.082914 20 8 0 -1.797222 1.144093 -0.083254 21 6 0 -2.587477 0.000122 0.207494 22 1 0 -3.494620 0.000014 -0.422649 23 1 0 -2.855777 0.000194 1.267640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534413 0.9990776 0.9274504 ********************************************************************** 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 -- -19.16816 -19.16813 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07613 1.12043 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19961 1.20300 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56388 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64404 1.67985 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89383 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02325 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11356 2.18122 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27824 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41460 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55041 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75477 Alpha virt. eigenvalues -- 2.76758 2.80347 2.88870 2.89675 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01187 4.12433 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863863 0.513846 -0.040453 -0.030125 -0.024793 0.567498 2 C 0.513846 4.863606 0.567618 -0.024798 -0.030109 -0.040452 3 C -0.040453 0.567618 4.996652 0.371269 -0.035100 -0.023077 4 C -0.030125 -0.024798 0.371269 5.075058 0.329149 -0.035082 5 C -0.024793 -0.030109 -0.035100 0.329149 5.075104 0.371208 6 C 0.567498 -0.040452 -0.023077 -0.035082 0.371208 4.996850 7 H 0.366957 -0.050066 0.005862 -0.000116 0.005621 -0.049074 8 H -0.050074 0.366951 -0.049078 0.005622 -0.000116 0.005863 9 H 0.007058 -0.038390 0.361728 -0.053195 0.005215 0.000197 10 H 0.000900 0.003486 -0.037717 0.356903 -0.028742 0.001625 11 H 0.003493 0.000898 0.001633 -0.028747 0.356920 -0.037700 12 H -0.038391 0.007059 0.000197 0.005215 -0.053186 0.361728 13 H -0.005814 0.001831 0.002200 -0.035154 0.368640 -0.034289 14 H 0.001824 -0.005798 -0.034289 0.368642 -0.035154 0.002210 15 C -0.027161 -0.014243 0.108641 -0.016299 -0.008682 -0.005105 16 H 0.001156 -0.000244 -0.025367 -0.002071 0.000179 0.001567 17 C -0.014317 -0.027119 -0.005093 -0.008672 -0.016364 0.108728 18 H -0.000239 0.001154 0.001567 0.000176 -0.002061 -0.025407 19 O 0.001626 0.002490 -0.000062 0.000171 0.000369 -0.020474 20 O 0.002500 0.001623 -0.020419 0.000365 0.000172 -0.000064 21 C 0.002096 0.002091 0.001060 0.000003 0.000003 0.001064 22 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000105 23 H -0.000027 -0.000026 0.000223 -0.000003 -0.000003 0.000223 7 8 9 10 11 12 1 C 0.366957 -0.050074 0.007058 0.000900 0.003493 -0.038391 2 C -0.050066 0.366951 -0.038390 0.003486 0.000898 0.007059 3 C 0.005862 -0.049078 0.361728 -0.037717 0.001633 0.000197 4 C -0.000116 0.005622 -0.053195 0.356903 -0.028747 0.005215 5 C 0.005621 -0.000116 0.005215 -0.028742 0.356920 -0.053186 6 C -0.049074 0.005863 0.000197 0.001625 -0.037700 0.361728 7 H 0.612023 -0.007056 -0.000146 0.000016 -0.000185 -0.007910 8 H -0.007056 0.612045 -0.007912 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007912 0.610161 -0.001208 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001208 0.625273 -0.011487 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011487 0.625219 -0.001215 12 H -0.007910 -0.000146 -0.000003 -0.000165 -0.001215 0.610148 13 H -0.000064 -0.000002 -0.000109 0.004714 -0.043443 -0.000540 14 H -0.000002 -0.000064 -0.000544 -0.043457 0.004708 -0.000109 15 C 0.000247 0.000048 -0.008914 -0.005297 0.000463 0.000946 16 H 0.000012 -0.000105 0.000009 0.007918 -0.000510 -0.000045 17 C 0.000045 0.000248 0.000943 0.000464 -0.005280 -0.008938 18 H -0.000105 0.000012 -0.000045 -0.000512 0.007906 0.000004 19 O 0.000457 -0.000013 -0.000014 -0.000004 0.000142 0.000696 20 O -0.000013 0.000453 0.000693 0.000142 -0.000004 -0.000014 21 C 0.000109 0.000109 -0.000073 -0.000011 -0.000011 -0.000074 22 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 23 H 0.000088 0.000088 0.000003 -0.000001 -0.000001 0.000003 13 14 15 16 17 18 1 C -0.005814 0.001824 -0.027161 0.001156 -0.014317 -0.000239 2 C 0.001831 -0.005798 -0.014243 -0.000244 -0.027119 0.001154 3 C 0.002200 -0.034289 0.108641 -0.025367 -0.005093 0.001567 4 C -0.035154 0.368642 -0.016299 -0.002071 -0.008672 0.000176 5 C 0.368640 -0.035154 -0.008682 0.000179 -0.016364 -0.002061 6 C -0.034289 0.002210 -0.005105 0.001567 0.108728 -0.025407 7 H -0.000064 -0.000002 0.000247 0.000012 0.000045 -0.000105 8 H -0.000002 -0.000064 0.000048 -0.000105 0.000248 0.000012 9 H -0.000109 -0.000544 -0.008914 0.000009 0.000943 -0.000045 10 H 0.004714 -0.043457 -0.005297 0.007918 0.000464 -0.000512 11 H -0.043443 0.004708 0.000463 -0.000510 -0.005280 0.007906 12 H -0.000540 -0.000109 0.000946 -0.000045 -0.008938 0.000004 13 H 0.601463 -0.010679 0.000388 0.000014 0.002108 -0.000275 14 H -0.010679 0.601483 0.002105 -0.000275 0.000389 0.000014 15 C 0.000388 0.002105 4.925767 0.363409 0.511378 -0.045552 16 H 0.000014 -0.000275 0.363409 0.566925 -0.045553 -0.000242 17 C 0.002108 0.000389 0.511378 -0.045553 4.925901 0.363414 18 H -0.000275 0.000014 -0.045552 -0.000242 0.363414 0.566982 19 O -0.000024 -0.000001 -0.040896 0.002095 0.232623 -0.034866 20 O -0.000001 -0.000024 0.232674 -0.034864 -0.040899 0.002095 21 C 0.000000 0.000000 -0.062513 0.005512 -0.062513 0.005510 22 H 0.000000 0.000000 0.005053 0.000721 0.005052 0.000722 23 H 0.000000 0.000000 0.005086 -0.000316 0.005086 -0.000316 19 20 21 22 23 1 C 0.001626 0.002500 0.002096 0.000173 -0.000027 2 C 0.002490 0.001623 0.002091 0.000173 -0.000026 3 C -0.000062 -0.020419 0.001060 -0.000104 0.000223 4 C 0.000171 0.000365 0.000003 0.000003 -0.000003 5 C 0.000369 0.000172 0.000003 0.000003 -0.000003 6 C -0.020474 -0.000064 0.001064 -0.000105 0.000223 7 H 0.000457 -0.000013 0.000109 0.000002 0.000088 8 H -0.000013 0.000453 0.000109 0.000002 0.000088 9 H -0.000014 0.000693 -0.000073 0.000000 0.000003 10 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 H 0.000696 -0.000014 -0.000074 0.000000 0.000003 13 H -0.000024 -0.000001 0.000000 0.000000 0.000000 14 H -0.000001 -0.000024 0.000000 0.000000 0.000000 15 C -0.040896 0.232674 -0.062513 0.005053 0.005086 16 H 0.002095 -0.034864 0.005512 0.000721 -0.000316 17 C 0.232623 -0.040899 -0.062513 0.005052 0.005086 18 H -0.034866 0.002095 0.005510 0.000722 -0.000316 19 O 8.198971 -0.046020 0.265655 -0.050461 -0.034082 20 O -0.046020 8.198783 0.265686 -0.050479 -0.034078 21 C 0.265655 0.265686 4.653400 0.344920 0.370048 22 H -0.050461 -0.050479 0.344920 0.685956 -0.067646 23 H -0.034082 -0.034078 0.370048 -0.067646 0.603070 Mulliken charges: 1 1 C -0.101597 2 C -0.101581 3 C -0.147890 4 C -0.278315 5 C -0.278273 6 C -0.147931 7 H 0.123300 8 H 0.123297 9 H 0.124711 10 H 0.127342 11 H 0.127348 12 H 0.124739 13 H 0.149034 14 H 0.149020 15 C 0.078455 16 H 0.160074 17 C 0.078370 18 H 0.160063 19 O -0.478376 20 O -0.478307 21 C 0.207925 22 H 0.126014 23 H 0.152579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021702 2 C 0.021716 3 C -0.023179 4 C -0.001953 5 C -0.001891 6 C -0.023192 15 C 0.238529 17 C 0.238433 19 O -0.478376 20 O -0.478307 21 C 0.486518 Electronic spatial extent (au): = 1485.1415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0003 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5572 YY= -66.3031 ZZ= -62.1439 XY= 0.0003 XZ= -2.8242 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3017 ZZ= 1.8575 XY= 0.0003 XZ= -2.8242 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7701 YYY= 0.0022 ZZZ= -0.9039 XYY= 4.0793 XXY= 0.0025 XXZ= 0.4499 XZZ= -11.0204 YZZ= 0.0030 YYZ= -2.8062 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8706 YYYY= -453.5165 ZZZZ= -374.8170 XXXY= -0.0071 XXXZ= -18.8566 YYYX= 0.0092 YYYZ= 0.0027 ZZZX= -10.3967 ZZZY= 0.0057 XXYY= -281.2170 XXZZ= -255.2222 YYZZ= -134.4996 XXYZ= -0.0011 YYXZ= -1.1867 ZZXY= 0.0011 N-N= 6.491494037206D+02 E-N=-2.463406634430D+03 KE= 4.958693107671D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RB3LYP|6-31G(d)|C9H12O2|MAS314|08-D ec-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7849754531 ,0.7055551854,1.5291343037|C,-0.7853795279,-0.7058757273,1.5291463733| C,-1.1082129149,-1.3665198051,0.3581105076|C,-2.115582503,-0.778715909 4,-0.6082206928|C,-2.1156279599,0.7789432692,-0.6077877092|C,-1.107427 7572,1.3662605907,0.3579835289|H,-0.3179508403,1.2450481659,2.34923522 71|H,-0.3187987092,-1.2456308655,2.3493359501|H,-0.9710541886,-2.44549 83309,0.30562502|H,-1.9438511052,-1.1713777002,-1.6194783826|H,-1.9449 001634,1.1721584871,-1.6189925123|H,-0.9697610078,2.4451713696,0.30543 6682|H,-3.1127835606,1.1398751495,-0.320386635|H,-3.1130100657,-1.1398 743638,-0.3220384618|C,0.7167032939,-0.6917146064,-0.8712288555|H,0.38 86652253,-1.346366512,-1.6669908204|C,0.716448866,0.6916767388,-0.8711 412972|H,0.3885715856,1.346084998,-1.6671900684|O,1.7802713751,1.14416 85115,-0.0942044797|O,1.7806533888,-1.1439097331,-0.0943244722|C,2.578 7350106,0.0001693082,0.1737345123|H,3.4676026376,0.0003049362,-0.48193 51577|H,2.877055374,0.0002308436,1.2258274397||Version=EM64W-G09RevD.0 1|State=1-A|HF=-500.4905865|RMSD=4.911e-009|RMSF=1.080e-005|Dipole=-0. 0623465,-0.0001744,-0.4248995|Quadrupole=0.4504153,-1.711247,1.2608317 ,0.0006464,2.1261647,-0.0003176|PG=C01 [X(C9H12O2)]||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 30 minutes 12.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 15:51:49 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Endo_PM6_TS_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7849754531,0.7055551854,1.5291343037 C,0,-0.7853795279,-0.7058757273,1.5291463733 C,0,-1.1082129149,-1.3665198051,0.3581105076 C,0,-2.115582503,-0.7787159094,-0.6082206928 C,0,-2.1156279599,0.7789432692,-0.6077877092 C,0,-1.1074277572,1.3662605907,0.3579835289 H,0,-0.3179508403,1.2450481659,2.3492352271 H,0,-0.3187987092,-1.2456308655,2.3493359501 H,0,-0.9710541886,-2.4454983309,0.30562502 H,0,-1.9438511052,-1.1713777002,-1.6194783826 H,0,-1.9449001634,1.1721584871,-1.6189925123 H,0,-0.9697610078,2.4451713696,0.305436682 H,0,-3.1127835606,1.1398751495,-0.320386635 H,0,-3.1130100657,-1.1398743638,-0.3220384618 C,0,0.7167032939,-0.6917146064,-0.8712288555 H,0,0.3886652253,-1.346366512,-1.6669908204 C,0,0.716448866,0.6916767388,-0.8711412972 H,0,0.3885715856,1.346084998,-1.6671900684 O,0,1.7802713751,1.1441685115,-0.0942044797 O,0,1.7806533888,-1.1439097331,-0.0943244722 C,0,2.5787350106,0.0001693082,0.1737345123 H,0,3.4676026376,0.0003049362,-0.4819351577 H,0,2.877055374,0.0002308436,1.2258274397 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) 1.3827 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(3,15) 2.3015 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0987 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(6,17) 2.3005 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3834 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4206 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5384 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7619 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1327 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5441 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7622 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1292 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6756 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0008 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 97.3051 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9484 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 94.1746 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 99.4916 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8255 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.1627 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.0611 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9633 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.1843 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3221 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8251 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9624 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.1839 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.167 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 108.0555 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3252 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6626 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 118.9994 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.3267 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9495 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 94.2064 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.4695 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 88.5693 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.0389 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 102.2724 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.2553 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 116.4635 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 108.9509 calculate D2E/DX2 analytically ! ! A37 A(6,17,15) 107.0623 calculate D2E/DX2 analytically ! ! A38 A(6,17,18) 88.5946 calculate D2E/DX2 analytically ! ! A39 A(6,17,19) 102.2537 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 127.2398 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 108.9508 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 116.4607 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 105.8356 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 105.8398 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2909 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8926 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5568 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8903 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5646 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5835 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0014 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.76 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.7519 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0095 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.3008 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.1589 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -66.0341 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -161.0031 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.4629 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 99.662 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.2717 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.1531 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 66.0149 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 161.0206 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.4454 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -99.6927 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 31.4983 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 156.1128 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -89.3159 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.2173 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.6028 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.9685 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -69.5438 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 55.0708 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) 169.6421 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) 174.161 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,17) -57.1052 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,20) 57.3687 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) -64.1656 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,17) 64.5682 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,20) 179.0421 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) 53.0293 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,17) -178.2369 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,20) -63.763 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0508 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.2313 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.1129 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.1249 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0556 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.7113 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.2222 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.5973 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0585 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -31.581 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 172.169 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 69.5037 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -156.1973 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 47.5527 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) -55.1126 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 89.2285 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -67.0215 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) -169.6868 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,15) 57.0866 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,18) -174.1817 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,19) -57.3879 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,15) -64.5834 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,18) 64.1483 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,19) -179.0579 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,15) 178.2172 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,18) -53.0511 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,19) 63.7427 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,6) 0.0123 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -101.5876 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 109.8966 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,6) 101.5658 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0341 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -148.5499 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,6) -109.8824 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 148.5177 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0019 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) -123.7921 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) 141.6343 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) -10.7285 calculate D2E/DX2 analytically ! ! D74 D(6,17,19,21) 123.8056 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) 10.7243 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) -141.6022 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) -17.2743 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) 102.1698 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) -136.1409 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) 17.2758 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -102.1697 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 136.1374 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 -0.784975 0.705555 1.529134 2 6 0 -0.785380 -0.705876 1.529146 3 6 0 -1.108213 -1.366520 0.358111 4 6 0 -2.115583 -0.778716 -0.608221 5 6 0 -2.115628 0.778943 -0.607788 6 6 0 -1.107428 1.366261 0.357984 7 1 0 -0.317951 1.245048 2.349235 8 1 0 -0.318799 -1.245631 2.349336 9 1 0 -0.971054 -2.445498 0.305625 10 1 0 -1.943851 -1.171378 -1.619478 11 1 0 -1.944900 1.172158 -1.618993 12 1 0 -0.969761 2.445171 0.305437 13 1 0 -3.112784 1.139875 -0.320387 14 1 0 -3.113010 -1.139874 -0.322038 15 6 0 0.716703 -0.691715 -0.871229 16 1 0 0.388665 -1.346367 -1.666991 17 6 0 0.716449 0.691677 -0.871141 18 1 0 0.388572 1.346085 -1.667190 19 8 0 1.780271 1.144169 -0.094204 20 8 0 1.780653 -1.143910 -0.094324 21 6 0 2.578735 0.000169 0.173735 22 1 0 3.467603 0.000305 -0.481935 23 1 0 2.877055 0.000231 1.225827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411431 0.000000 3 C 2.401931 1.382750 0.000000 4 C 2.922646 2.518548 1.514630 0.000000 5 C 2.518424 2.922454 2.559464 1.557659 0.000000 6 C 1.382787 2.401892 2.732781 2.559463 1.514636 7 H 1.087074 2.167288 3.377777 4.009195 3.491831 8 H 2.167298 1.087081 2.145406 3.491931 4.008999 9 H 3.385371 2.134893 1.088927 2.218834 3.541383 10 H 3.844429 3.387121 2.155743 1.098325 2.203810 11 H 3.387307 3.844773 3.324736 2.203793 1.098318 12 H 2.134911 3.385345 3.814569 3.541345 2.218852 13 H 3.004672 3.499197 3.280347 2.181341 1.098722 14 H 3.500314 3.005512 2.129127 1.098725 2.181349 15 C 3.157395 2.831652 2.301512 2.845801 3.202239 16 H 3.975303 3.464665 2.518350 2.777495 3.451136 17 C 2.831217 3.157534 3.012744 3.201809 2.845633 18 H 3.464676 3.975584 3.701409 3.450650 2.777589 19 O 3.067263 3.555348 3.853763 4.374857 3.946541 20 O 3.555079 3.067907 2.932542 3.946911 4.375159 21 C 3.694486 3.694984 3.936422 4.822316 4.822272 22 H 4.756700 4.757205 4.848915 5.638686 5.638668 23 H 3.741650 3.742194 4.301547 5.375586 5.375446 6 7 8 9 10 6 C 0.000000 7 H 2.145472 0.000000 8 H 3.377780 2.490679 0.000000 9 H 3.814557 4.268843 2.458022 0.000000 10 H 3.324089 4.922738 4.289265 2.505143 0.000000 11 H 2.155799 4.289418 4.923164 4.211884 2.343536 12 H 1.088927 2.458102 4.268875 4.890670 4.211125 13 H 2.129058 3.866398 4.541410 4.223008 2.897574 14 H 3.281083 4.542677 3.867175 2.585844 1.746790 15 C 3.012255 3.897813 3.427991 2.703566 2.805085 16 H 3.700968 4.831647 4.079404 2.635933 2.339554 17 C 2.300508 3.427394 3.898252 3.751575 3.332893 18 H 2.517886 4.079345 4.832168 4.485163 3.432214 19 O 2.931315 3.222283 4.011001 4.540415 4.642984 20 O 3.853122 4.010267 3.223278 3.070177 4.024771 21 C 3.935473 3.830576 3.831574 4.312736 5.004190 22 H 4.847907 4.888285 4.889303 5.128731 5.652493 23 H 4.300616 3.608279 3.609422 4.651485 5.719228 11 12 13 14 15 11 H 0.000000 12 H 2.504972 0.000000 13 H 1.746817 2.586117 0.000000 14 H 2.896906 4.223718 2.279750 0.000000 15 C 3.334262 3.750834 4.280551 3.894761 0.000000 16 H 3.433773 4.484590 4.500543 3.756763 1.081395 17 C 2.805873 2.702292 3.894513 4.280286 1.383391 18 H 2.340441 2.635207 3.757112 4.500056 2.212205 19 O 4.025253 3.068387 4.898282 5.404902 2.259516 20 O 4.644194 4.539393 5.404859 4.898960 1.392857 21 C 5.005068 4.311288 5.825502 5.825929 2.244507 22 H 5.653435 5.127136 6.680284 6.680572 2.863195 23 H 5.719936 4.650038 6.290289 6.290995 3.089264 16 17 18 19 20 16 H 0.000000 17 C 2.212338 0.000000 18 H 2.692452 1.081410 0.000000 19 O 3.257758 1.392874 2.109948 0.000000 20 O 2.109952 2.259503 3.257587 2.288078 0.000000 21 C 3.161935 2.244562 3.161852 1.420588 1.420460 22 H 3.563388 2.863271 3.563199 2.075053 2.074914 23 H 4.046456 3.089271 4.046409 2.062526 2.062512 21 22 23 21 C 0.000000 22 H 1.104531 0.000000 23 H 1.093570 1.806986 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 0.813324 -0.705479 1.466820 2 6 0 0.813870 0.705952 1.466678 3 6 0 1.103358 1.366448 0.286874 4 6 0 2.082799 0.778446 -0.707637 5 6 0 2.082700 -0.779213 -0.707049 6 6 0 1.102295 -1.366332 0.287045 7 1 0 0.369741 -1.244843 2.299917 8 1 0 0.370842 1.245836 2.299743 9 1 0 0.964872 2.445436 0.238199 10 1 0 1.882436 1.171027 -1.713645 11 1 0 1.883263 -1.172510 -1.712953 12 1 0 0.963083 -2.445234 0.238540 13 1 0 3.087585 -1.140220 -0.448067 14 1 0 3.087993 1.139529 -0.449954 15 6 0 -0.755826 0.691712 -0.890036 16 1 0 -0.450471 1.346252 -1.694866 17 6 0 -0.755709 -0.691680 -0.889817 18 1 0 -0.450653 -1.346200 -1.694796 19 8 0 -1.797066 -1.143986 -0.082914 20 8 0 -1.797222 1.144093 -0.083254 21 6 0 -2.587477 0.000122 0.207494 22 1 0 -3.494620 0.000014 -0.422649 23 1 0 -2.855777 0.000194 1.267640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534413 0.9990776 0.9274504 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 649.1494037206 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Endo_PM6_TS_B3LYP.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) = -500.490586518 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.72D-13 9.74D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.28D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 405 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 -- -19.16816 -19.16813 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07613 1.12043 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19961 1.20300 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56388 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64404 1.67985 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89383 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02325 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11356 2.18122 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27824 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41460 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55041 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75477 Alpha virt. eigenvalues -- 2.76758 2.80347 2.88870 2.89675 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01187 4.12433 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863862 0.513846 -0.040453 -0.030125 -0.024793 0.567498 2 C 0.513846 4.863605 0.567618 -0.024798 -0.030109 -0.040452 3 C -0.040453 0.567618 4.996653 0.371269 -0.035100 -0.023077 4 C -0.030125 -0.024798 0.371269 5.075059 0.329149 -0.035082 5 C -0.024793 -0.030109 -0.035100 0.329149 5.075104 0.371208 6 C 0.567498 -0.040452 -0.023077 -0.035082 0.371208 4.996850 7 H 0.366957 -0.050066 0.005862 -0.000116 0.005621 -0.049074 8 H -0.050074 0.366951 -0.049078 0.005622 -0.000116 0.005863 9 H 0.007058 -0.038390 0.361728 -0.053195 0.005215 0.000197 10 H 0.000900 0.003486 -0.037717 0.356903 -0.028742 0.001625 11 H 0.003493 0.000898 0.001633 -0.028747 0.356920 -0.037700 12 H -0.038391 0.007059 0.000197 0.005215 -0.053186 0.361728 13 H -0.005814 0.001831 0.002200 -0.035154 0.368640 -0.034289 14 H 0.001824 -0.005798 -0.034289 0.368642 -0.035154 0.002210 15 C -0.027161 -0.014243 0.108640 -0.016299 -0.008682 -0.005105 16 H 0.001156 -0.000244 -0.025367 -0.002071 0.000179 0.001567 17 C -0.014316 -0.027119 -0.005093 -0.008672 -0.016364 0.108728 18 H -0.000239 0.001154 0.001567 0.000176 -0.002061 -0.025407 19 O 0.001626 0.002490 -0.000062 0.000171 0.000369 -0.020474 20 O 0.002500 0.001623 -0.020419 0.000365 0.000172 -0.000064 21 C 0.002096 0.002091 0.001060 0.000003 0.000003 0.001064 22 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000105 23 H -0.000027 -0.000026 0.000223 -0.000003 -0.000003 0.000223 7 8 9 10 11 12 1 C 0.366957 -0.050074 0.007058 0.000900 0.003493 -0.038391 2 C -0.050066 0.366951 -0.038390 0.003486 0.000898 0.007059 3 C 0.005862 -0.049078 0.361728 -0.037717 0.001633 0.000197 4 C -0.000116 0.005622 -0.053195 0.356903 -0.028747 0.005215 5 C 0.005621 -0.000116 0.005215 -0.028742 0.356920 -0.053186 6 C -0.049074 0.005863 0.000197 0.001625 -0.037700 0.361728 7 H 0.612023 -0.007056 -0.000146 0.000016 -0.000185 -0.007910 8 H -0.007056 0.612045 -0.007912 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007912 0.610161 -0.001208 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001208 0.625273 -0.011487 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011487 0.625219 -0.001215 12 H -0.007910 -0.000146 -0.000003 -0.000165 -0.001215 0.610148 13 H -0.000064 -0.000002 -0.000109 0.004714 -0.043443 -0.000540 14 H -0.000002 -0.000064 -0.000544 -0.043457 0.004708 -0.000109 15 C 0.000247 0.000048 -0.008914 -0.005297 0.000463 0.000946 16 H 0.000012 -0.000105 0.000009 0.007918 -0.000510 -0.000045 17 C 0.000045 0.000248 0.000943 0.000464 -0.005280 -0.008938 18 H -0.000105 0.000012 -0.000045 -0.000512 0.007906 0.000004 19 O 0.000457 -0.000013 -0.000014 -0.000004 0.000142 0.000696 20 O -0.000013 0.000453 0.000693 0.000142 -0.000004 -0.000014 21 C 0.000109 0.000109 -0.000073 -0.000011 -0.000011 -0.000074 22 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 23 H 0.000088 0.000088 0.000003 -0.000001 -0.000001 0.000003 13 14 15 16 17 18 1 C -0.005814 0.001824 -0.027161 0.001156 -0.014316 -0.000239 2 C 0.001831 -0.005798 -0.014243 -0.000244 -0.027119 0.001154 3 C 0.002200 -0.034289 0.108640 -0.025367 -0.005093 0.001567 4 C -0.035154 0.368642 -0.016299 -0.002071 -0.008672 0.000176 5 C 0.368640 -0.035154 -0.008682 0.000179 -0.016364 -0.002061 6 C -0.034289 0.002210 -0.005105 0.001567 0.108728 -0.025407 7 H -0.000064 -0.000002 0.000247 0.000012 0.000045 -0.000105 8 H -0.000002 -0.000064 0.000048 -0.000105 0.000248 0.000012 9 H -0.000109 -0.000544 -0.008914 0.000009 0.000943 -0.000045 10 H 0.004714 -0.043457 -0.005297 0.007918 0.000464 -0.000512 11 H -0.043443 0.004708 0.000463 -0.000510 -0.005280 0.007906 12 H -0.000540 -0.000109 0.000946 -0.000045 -0.008938 0.000004 13 H 0.601463 -0.010679 0.000388 0.000014 0.002108 -0.000275 14 H -0.010679 0.601483 0.002105 -0.000275 0.000389 0.000014 15 C 0.000388 0.002105 4.925767 0.363409 0.511378 -0.045552 16 H 0.000014 -0.000275 0.363409 0.566925 -0.045553 -0.000242 17 C 0.002108 0.000389 0.511378 -0.045553 4.925901 0.363414 18 H -0.000275 0.000014 -0.045552 -0.000242 0.363414 0.566982 19 O -0.000024 -0.000001 -0.040896 0.002095 0.232623 -0.034866 20 O -0.000001 -0.000024 0.232674 -0.034864 -0.040899 0.002095 21 C 0.000000 0.000000 -0.062513 0.005512 -0.062513 0.005510 22 H 0.000000 0.000000 0.005053 0.000721 0.005052 0.000722 23 H 0.000000 0.000000 0.005086 -0.000316 0.005086 -0.000316 19 20 21 22 23 1 C 0.001626 0.002500 0.002096 0.000173 -0.000027 2 C 0.002490 0.001623 0.002091 0.000173 -0.000026 3 C -0.000062 -0.020419 0.001060 -0.000104 0.000223 4 C 0.000171 0.000365 0.000003 0.000003 -0.000003 5 C 0.000369 0.000172 0.000003 0.000003 -0.000003 6 C -0.020474 -0.000064 0.001064 -0.000105 0.000223 7 H 0.000457 -0.000013 0.000109 0.000002 0.000088 8 H -0.000013 0.000453 0.000109 0.000002 0.000088 9 H -0.000014 0.000693 -0.000073 0.000000 0.000003 10 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 H 0.000696 -0.000014 -0.000074 0.000000 0.000003 13 H -0.000024 -0.000001 0.000000 0.000000 0.000000 14 H -0.000001 -0.000024 0.000000 0.000000 0.000000 15 C -0.040896 0.232674 -0.062513 0.005053 0.005086 16 H 0.002095 -0.034864 0.005512 0.000721 -0.000316 17 C 0.232623 -0.040899 -0.062513 0.005052 0.005086 18 H -0.034866 0.002095 0.005510 0.000722 -0.000316 19 O 8.198971 -0.046020 0.265655 -0.050461 -0.034082 20 O -0.046020 8.198783 0.265686 -0.050479 -0.034078 21 C 0.265655 0.265686 4.653400 0.344920 0.370048 22 H -0.050461 -0.050479 0.344920 0.685956 -0.067646 23 H -0.034082 -0.034078 0.370048 -0.067646 0.603070 Mulliken charges: 1 1 C -0.101597 2 C -0.101580 3 C -0.147891 4 C -0.278315 5 C -0.278273 6 C -0.147931 7 H 0.123300 8 H 0.123297 9 H 0.124711 10 H 0.127343 11 H 0.127348 12 H 0.124739 13 H 0.149034 14 H 0.149020 15 C 0.078455 16 H 0.160074 17 C 0.078369 18 H 0.160063 19 O -0.478376 20 O -0.478307 21 C 0.207925 22 H 0.126014 23 H 0.152579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021703 2 C 0.021717 3 C -0.023180 4 C -0.001953 5 C -0.001891 6 C -0.023192 15 C 0.238529 17 C 0.238432 19 O -0.478376 20 O -0.478307 21 C 0.486518 APT charges: 1 1 C -0.068258 2 C -0.067839 3 C 0.096245 4 C 0.094292 5 C 0.094284 6 C 0.096475 7 H 0.007995 8 H 0.007978 9 H -0.023365 10 H -0.045916 11 H -0.045908 12 H -0.023328 13 H -0.051922 14 H -0.051910 15 C 0.311662 16 H 0.010267 17 C 0.311412 18 H 0.010285 19 O -0.647019 20 O -0.647237 21 C 0.812945 22 H -0.128397 23 H -0.052741 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060263 2 C -0.059862 3 C 0.072880 4 C -0.003535 5 C -0.003546 6 C 0.073147 15 C 0.321930 17 C 0.321697 19 O -0.647019 20 O -0.647237 21 C 0.631807 Electronic spatial extent (au): = 1485.1415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0003 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5572 YY= -66.3031 ZZ= -62.1439 XY= 0.0003 XZ= -2.8242 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3017 ZZ= 1.8575 XY= 0.0003 XZ= -2.8242 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7701 YYY= 0.0022 ZZZ= -0.9039 XYY= 4.0793 XXY= 0.0024 XXZ= 0.4499 XZZ= -11.0204 YZZ= 0.0030 YYZ= -2.8062 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8706 YYYY= -453.5166 ZZZZ= -374.8170 XXXY= -0.0070 XXXZ= -18.8566 YYYX= 0.0092 YYYZ= 0.0027 ZZZX= -10.3967 ZZZY= 0.0057 XXYY= -281.2170 XXZZ= -255.2222 YYZZ= -134.4996 XXYZ= -0.0011 YYXZ= -1.1867 ZZXY= 0.0011 N-N= 6.491494037206D+02 E-N=-2.463406632278D+03 KE= 4.958693095713D+02 Exact polarizability: 113.355 0.005 96.186 1.770 -0.002 95.221 Approx polarizability: 162.473 0.006 175.998 16.888 -0.018 166.125 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9413 -6.5159 -4.6763 -4.5943 0.0002 0.0007 Low frequencies --- 0.0011 65.8823 111.1884 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1838756 6.7629003 5.4495465 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 -- -520.9413 65.8718 111.1876 Red. masses -- 7.0572 3.4205 2.2875 Frc consts -- 1.1284 0.0087 0.0167 IR Inten -- 0.5112 0.3411 1.2864 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 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 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 0.00 -0.33 0.01 0.00 0.08 14 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 15 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 16 1 0.21 0.16 0.19 0.08 -0.19 -0.14 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 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 19 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 23 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8454 162.6251 167.6628 Red. masses -- 4.4022 2.6032 4.6568 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0851 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 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 11 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.19 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 -0.15 14 1 0.20 -0.18 0.12 0.10 -0.18 0.39 -0.05 0.00 -0.14 15 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 16 1 0.00 -0.04 -0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 17 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 18 1 0.00 -0.04 0.03 0.00 -0.04 -0.01 0.13 0.02 0.07 19 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 20 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 7 8 9 A A A Frequencies -- 232.5653 264.5757 391.1522 Red. masses -- 4.1727 4.1078 3.2720 Frc consts -- 0.1330 0.1694 0.2950 IR Inten -- 0.0751 0.7801 3.5610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -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 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 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 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 15 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 16 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 17 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 18 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 19 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 20 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 22 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 23 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 10 11 12 A A A Frequencies -- 527.5269 549.2891 582.5764 Red. masses -- 3.2828 5.4809 3.8358 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0240 0.0082 1.1335 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 -0.08 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 0.08 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 -0.13 -0.05 0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 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 -0.07 -0.02 0.16 14 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 0.06 -0.02 -0.16 15 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 16 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 0.36 0.05 0.34 17 6 0.12 0.01 0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 18 1 0.05 0.05 0.03 0.01 -0.04 0.03 -0.36 0.05 -0.34 19 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 0.04 -0.01 0.09 20 8 0.03 0.01 0.05 0.02 -0.01 0.01 -0.04 -0.01 -0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3803 700.9985 744.6277 Red. masses -- 5.4916 1.1696 6.5793 Frc consts -- 1.1547 0.3386 2.1493 IR Inten -- 2.4051 19.8474 1.5313 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 -0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 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 -0.10 0.21 0.00 0.00 0.00 0.01 0.03 -0.06 15 6 0.06 -0.02 0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 16 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.13 17 6 0.06 0.02 0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 18 1 0.20 0.01 0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 19 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 0.39 0.01 20 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 22 1 0.00 0.00 0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 23 1 0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 16 17 18 A A A Frequencies -- 781.2018 817.5901 818.3827 Red. masses -- 1.1467 1.6037 1.5529 Frc consts -- 0.4123 0.6316 0.6128 IR Inten -- 15.4348 0.9181 26.6438 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 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 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 0.02 0.15 -0.07 -0.02 0.11 14 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 15 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 16 1 0.38 0.18 0.34 0.01 -0.02 0.05 -0.40 -0.20 -0.48 17 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 18 1 0.38 -0.18 0.33 -0.01 -0.02 -0.05 0.40 -0.20 0.48 19 8 0.00 0.01 0.00 0.03 0.04 -0.02 0.01 -0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.04 0.02 -0.01 -0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 837.6000 849.3889 866.8289 Red. masses -- 1.9910 1.6200 3.8469 Frc consts -- 0.8230 0.6886 1.7031 IR Inten -- 0.6363 1.7942 11.9651 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 -0.04 0.26 0.01 0.19 0.14 -0.01 0.05 8 1 0.09 0.02 -0.05 0.26 -0.01 0.18 -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 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 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 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 15 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 16 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 17 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 18 1 0.10 -0.06 0.09 0.17 -0.10 0.16 -0.31 0.38 -0.16 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8579 961.4611 961.7358 Red. masses -- 2.1421 1.2957 1.7599 Frc consts -- 1.0819 0.7057 0.9591 IR Inten -- 0.6564 0.1784 0.7956 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 -0.01 -0.01 0.02 -0.10 0.00 4 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 0.06 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 -0.33 0.10 -0.15 -0.51 0.12 -0.31 8 1 0.10 -0.23 0.24 -0.29 -0.09 -0.12 0.55 0.13 0.33 9 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.07 -0.11 -0.13 10 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 11 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.02 12 1 0.26 0.11 -0.08 0.40 -0.09 0.36 0.02 -0.10 0.09 13 1 -0.16 -0.21 0.12 -0.03 -0.15 0.00 -0.08 0.08 0.11 14 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.06 -0.11 15 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.01 16 1 0.05 0.03 0.06 0.09 0.16 0.12 0.03 0.00 -0.02 17 6 0.02 -0.01 0.00 -0.01 -0.03 -0.03 0.00 0.01 0.02 18 1 -0.05 0.03 -0.06 0.08 -0.16 0.12 -0.04 0.01 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 972.1102 1008.1373 1016.8775 Red. masses -- 3.5435 1.7772 5.8226 Frc consts -- 1.9729 1.0642 3.5474 IR Inten -- 62.0263 6.3547 2.3010 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 -0.11 -0.05 0.04 10 1 0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 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 0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 15 6 0.05 0.00 -0.08 0.02 0.02 0.02 0.21 0.04 -0.18 16 1 0.38 -0.25 -0.15 -0.12 -0.01 -0.07 0.23 0.12 -0.13 17 6 -0.05 0.00 0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 18 1 -0.38 -0.25 0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 19 8 -0.06 0.17 -0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 20 8 0.06 0.17 0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 22 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 28 29 30 A A A Frequencies -- 1024.9528 1051.8560 1072.3436 Red. masses -- 2.8536 2.0157 1.8904 Frc consts -- 1.7662 1.3140 1.2808 IR Inten -- 4.6128 5.3948 82.6205 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 -0.13 -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 0.18 -0.30 -0.14 -0.40 -0.13 0.19 -0.02 0.05 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 -0.14 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 0.04 -0.18 -0.05 0.21 0.05 -0.40 0.05 -0.14 -0.04 15 6 0.02 0.02 -0.03 -0.03 -0.01 0.01 0.06 0.10 -0.05 16 1 0.05 0.10 0.04 -0.01 0.01 0.03 -0.27 0.52 0.16 17 6 0.02 -0.02 -0.03 0.03 -0.01 -0.01 0.06 -0.10 -0.05 18 1 0.05 -0.10 0.04 0.01 0.01 -0.03 -0.27 -0.52 0.16 19 8 -0.01 -0.02 0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 20 8 -0.01 0.02 0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 21 6 -0.03 0.00 0.02 0.00 -0.01 0.00 0.13 0.00 -0.01 22 1 -0.03 0.00 0.01 0.00 0.04 0.00 0.20 0.00 -0.11 23 1 -0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.1979 1111.3764 1163.9678 Red. masses -- 3.0193 1.7462 1.5057 Frc consts -- 2.0757 1.2708 1.2019 IR Inten -- 1.4137 4.7890 9.4500 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.00 -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 0.03 0.03 -0.01 0.11 -0.18 -0.08 -0.02 0.04 0.02 11 1 -0.03 0.03 0.01 0.11 0.18 -0.08 -0.02 -0.04 0.02 12 1 -0.01 -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 -0.01 -0.03 0.05 0.08 -0.24 -0.07 0.01 -0.02 -0.01 15 6 -0.13 0.00 0.18 -0.02 -0.01 0.01 -0.02 0.03 0.01 16 1 -0.60 -0.07 -0.07 0.05 -0.08 -0.02 -0.07 0.13 0.07 17 6 0.13 0.00 -0.18 -0.02 0.01 0.01 -0.02 -0.03 0.01 18 1 0.60 -0.07 0.07 0.05 0.08 -0.02 -0.07 -0.13 0.07 19 8 -0.12 0.05 0.09 0.01 0.00 0.00 0.03 -0.02 0.04 20 8 0.12 0.05 -0.09 0.01 0.00 0.00 0.03 0.02 0.04 21 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 0.28 0.00 -0.03 0.00 0.02 -0.46 0.00 0.42 23 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6601 1191.3319 1198.8448 Red. masses -- 1.1792 1.1627 1.9771 Frc consts -- 0.9800 0.9723 1.6742 IR Inten -- 65.3639 0.0085 235.5474 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 -0.12 8 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 0.03 0.21 -0.13 9 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 -0.13 -0.01 0.19 10 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 0.05 -0.12 -0.05 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 0.03 -0.01 -0.04 0.04 -0.09 -0.02 0.04 -0.10 -0.02 15 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 16 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 -0.37 0.35 0.20 17 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 18 1 -0.03 -0.06 0.07 0.03 0.00 0.01 -0.37 -0.35 0.20 19 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 20 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 21 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 -0.05 23 1 -0.12 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 0.04 37 38 39 A A A Frequencies -- 1212.5664 1233.9263 1290.5950 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3211 4.8145 3.6957 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 0.01 -0.03 5 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 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 0.03 0.01 -0.01 10 1 0.00 0.00 0.00 -0.15 0.22 0.15 -0.09 0.42 0.14 11 1 0.00 0.00 0.00 -0.15 -0.22 0.15 0.09 0.43 -0.14 12 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 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 0.25 -0.43 -0.28 0.16 -0.48 -0.15 15 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 16 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 -0.03 0.06 0.04 17 6 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.01 0.01 18 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 0.03 0.06 -0.04 19 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0048 1324.0213 1370.2920 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5256 9.8569 0.9091 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 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 11 1 -0.01 -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 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 14 1 -0.02 0.07 0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 15 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 16 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 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 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 19 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1412 1459.6319 1461.2674 Red. masses -- 1.5823 1.3463 2.8437 Frc consts -- 1.8407 1.6900 3.5776 IR Inten -- 2.7883 5.4394 58.7351 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 0.11 -0.08 9 1 0.15 0.05 -0.32 0.01 0.00 -0.01 -0.18 0.04 0.10 10 1 -0.11 0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 0.10 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 -0.06 0.18 0.09 -0.01 0.01 0.01 -0.12 0.24 0.05 15 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.23 0.01 16 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.41 -0.16 -0.17 17 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.23 0.01 18 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.41 0.16 -0.17 19 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.03 22 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 23 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5700 1518.1609 1539.0089 Red. masses -- 1.8470 1.0984 1.2155 Frc consts -- 2.3952 1.4916 1.6962 IR Inten -- 9.7066 0.8049 9.8806 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 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 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 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 15 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 16 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 17 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 18 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1568.9872 1573.4702 1613.1554 Red. masses -- 2.6909 1.2354 3.8026 Frc consts -- 3.9029 1.8021 5.8302 IR Inten -- 18.6531 1.1869 1.7834 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 0.21 2 6 -0.02 -0.19 0.09 0.00 0.05 -0.02 0.07 0.12 -0.22 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 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 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 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 15 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 16 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 17 6 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 18 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 -0.23 0.00 0.36 -0.38 0.00 0.57 0.00 0.00 0.00 23 1 -0.38 0.00 -0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6931 3016.5021 3032.3284 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7452 IR Inten -- 203.6945 36.2181 76.4350 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 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.16 -0.43 11 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.40 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 0.50 -0.17 0.15 14 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.48 0.16 0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4184 3058.2841 3111.4784 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9808 6.0807 6.2504 IR Inten -- 3.7883 54.7731 40.9686 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 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 11 1 -0.11 -0.21 -0.55 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 -0.34 0.12 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 14 1 0.37 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 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 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3533 3163.3307 3182.8065 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0070 2.4061 29.6834 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 0.08 -0.11 -0.16 0.26 -0.31 -0.49 9 1 -0.08 0.62 -0.03 -0.09 0.66 -0.03 0.04 -0.31 0.02 10 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 11 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 12 1 0.09 0.62 0.03 -0.09 -0.67 -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 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3198.6391 3240.2360 3259.6203 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2845 0.3592 8.2292 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 0.51 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 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 16 1 0.00 0.00 0.00 -0.21 -0.43 0.51 -0.21 -0.44 0.51 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 0.00 0.21 -0.44 -0.52 -0.20 0.44 0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.877871806.407461945.91675 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 0.00003 Z 0.02684 -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 0.04795 0.04451 Rotational constants (GHZ): 1.95344 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.0 (Joules/Mol) 121.38791 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.97 189.70 233.98 241.23 (Kelvin) 334.61 380.66 562.78 758.99 790.30 838.20 859.50 1008.58 1071.35 1123.97 1176.33 1177.47 1205.12 1222.08 1247.17 1332.10 1383.33 1383.72 1398.65 1450.48 1463.06 1474.68 1513.38 1542.86 1554.16 1599.02 1674.69 1708.78 1714.06 1724.87 1744.61 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.08 2102.44 2134.52 2184.29 2214.29 2257.42 2263.87 2320.97 4268.40 4340.07 4362.84 4364.41 4400.18 4476.72 4547.04 4551.32 4579.34 4602.12 4661.97 4689.86 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= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.631 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 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 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 0.132948D-72 -72.876318 -167.803923 Total V=0 0.126337D+17 16.101531 37.075145 Vib (Bot) 0.279563D-86 -86.553521 -199.296847 Vib (Bot) 1 0.313268D+01 0.495915 1.141888 Vib (Bot) 2 0.184157D+01 0.265188 0.610619 Vib (Bot) 3 0.154553D+01 0.189076 0.435364 Vib (Bot) 4 0.124213D+01 0.094166 0.216826 Vib (Bot) 5 0.120288D+01 0.080223 0.184721 Vib (Bot) 6 0.845940D+00 -0.072660 -0.167306 Vib (Bot) 7 0.732462D+00 -0.135215 -0.311344 Vib (Bot) 8 0.458602D+00 -0.338565 -0.779574 Vib (Bot) 9 0.303865D+00 -0.517319 -1.191171 Vib (Bot) 10 0.285896D+00 -0.543792 -1.252127 Vib (Bot) 11 0.260891D+00 -0.583541 -1.343654 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383774 Vib (V=0) 0.265661D+03 2.424328 5.582221 Vib (V=0) 1 0.367233D+01 0.564941 1.300826 Vib (V=0) 2 0.240824D+01 0.381700 0.878896 Vib (V=0) 3 0.212439D+01 0.327235 0.753486 Vib (V=0) 4 0.183899D+01 0.264578 0.609214 Vib (V=0) 5 0.180266D+01 0.255914 0.589264 Vib (V=0) 6 0.148266D+01 0.171041 0.393836 Vib (V=0) 7 0.138685D+01 0.142029 0.327034 Vib (V=0) 8 0.117847D+01 0.071317 0.164213 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031798 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645095D+06 5.809624 13.377153 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000466 0.000000968 0.000000714 2 6 -0.000001930 0.000002075 0.000006275 3 6 0.000000761 -0.000000521 -0.000010487 4 6 0.000002598 -0.000002767 -0.000000750 5 6 -0.000001406 -0.000000178 0.000000646 6 6 -0.000001526 0.000001788 0.000002014 7 1 -0.000001934 0.000001291 0.000000581 8 1 -0.000000733 0.000001042 -0.000000672 9 1 0.000001761 0.000000225 -0.000002598 10 1 -0.000001008 -0.000000596 -0.000000878 11 1 0.000003284 -0.000000653 -0.000000664 12 1 -0.000003559 0.000000372 0.000000550 13 1 -0.000000315 0.000000776 -0.000002235 14 1 0.000000727 0.000000460 -0.000000489 15 6 0.000015724 -0.000009096 0.000008521 16 1 0.000006055 0.000000611 -0.000001675 17 6 -0.000008881 0.000008210 -0.000001702 18 1 -0.000002466 0.000001780 0.000000770 19 8 0.000037584 -0.000027663 -0.000001998 20 8 -0.000032276 -0.000031483 -0.000001034 21 6 -0.000009152 0.000053345 0.000001938 22 1 -0.000002716 0.000005195 0.000001748 23 1 -0.000000127 -0.000005179 0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053345 RMS 0.000010804 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034138 RMS 0.000004500 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03049 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33211 Eigenvalues --- 0.33249 0.33664 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37096 0.37101 0.40583 Eigenvalues --- 0.42544 0.43452 0.44316 Eigenvectors required to have negative eigenvalues: R16 R8 D69 D67 D76 1 -0.56958 -0.56929 -0.17309 0.17306 0.15260 D72 D5 D11 D44 D17 1 -0.15248 0.12045 -0.12036 -0.11465 0.11462 Angle between quadratic step and forces= 80.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031591 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R2 2.61309 0.00000 0.00000 -0.00003 -0.00003 2.61306 R3 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R4 2.61302 0.00001 0.00000 0.00004 0.00004 2.61306 R5 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34923 0.00000 0.00000 -0.00091 -0.00091 4.34832 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R13 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R14 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34733 0.00001 0.00000 0.00100 0.00100 4.34833 R17 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R18 2.61423 0.00001 0.00000 0.00002 0.00002 2.61425 R19 2.63212 -0.00001 0.00000 0.00001 0.00001 2.63212 R20 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R21 2.63215 0.00001 0.00000 -0.00003 -0.00003 2.63212 R22 2.68452 -0.00003 0.00000 -0.00013 -0.00013 2.68440 R23 2.68428 0.00003 0.00000 0.00012 0.00012 2.68440 R24 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06889 0.00000 0.00000 0.00005 0.00005 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09668 A4 2.06898 0.00000 0.00000 -0.00005 -0.00005 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A7 2.10619 0.00000 0.00000 -0.00012 -0.00012 2.10607 A8 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A9 1.69829 0.00000 0.00000 0.00020 0.00020 1.69849 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 1.64366 0.00000 0.00000 0.00028 0.00028 1.64394 A12 1.73646 0.00000 0.00000 -0.00019 -0.00019 1.73626 A13 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A14 1.92270 0.00000 0.00000 0.00004 0.00004 1.92274 A15 1.88602 0.00000 0.00000 -0.00005 -0.00005 1.88597 A16 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A17 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A18 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 A19 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A20 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A21 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A22 1.92278 0.00000 0.00000 -0.00004 -0.00004 1.92274 A23 1.88592 0.00000 0.00000 0.00005 0.00005 1.88597 A24 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A25 2.10596 0.00000 0.00000 0.00011 0.00011 2.10607 A26 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A27 1.69867 0.00000 0.00000 -0.00018 -0.00018 1.69849 A28 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A29 1.64421 0.00000 0.00000 -0.00028 -0.00028 1.64394 A30 1.73607 0.00000 0.00000 0.00019 0.00019 1.73626 A31 1.54583 0.00000 0.00000 0.00023 0.00023 1.54605 A32 1.86818 0.00000 0.00000 0.00020 0.00020 1.86838 A33 1.78499 0.00000 0.00000 -0.00016 -0.00016 1.78483 A34 2.22102 0.00000 0.00000 -0.00014 -0.00014 2.22089 A35 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A36 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A37 1.86859 0.00000 0.00000 -0.00021 -0.00021 1.86838 A38 1.54627 0.00000 0.00000 -0.00022 -0.00022 1.54605 A39 1.78466 0.00000 0.00000 0.00017 0.00017 1.78483 A40 2.22075 0.00000 0.00000 0.00013 0.00013 2.22089 A41 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A42 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A43 1.84718 0.00000 0.00000 0.00003 0.00003 1.84721 A44 1.84725 -0.00001 0.00000 -0.00004 -0.00004 1.84721 A45 1.87258 0.00001 0.00000 0.00002 0.00002 1.87260 A46 1.91799 -0.00001 0.00000 -0.00004 -0.00004 1.91795 A47 1.91213 0.00000 0.00000 0.00008 0.00008 1.91220 A48 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A49 1.91226 0.00000 0.00000 -0.00006 -0.00006 1.91220 A50 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D2 2.89306 0.00000 0.00000 -0.00007 -0.00007 2.89299 D3 -2.89292 0.00000 0.00000 -0.00007 -0.00007 -2.89298 D4 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D5 0.58121 0.00000 0.00000 -0.00025 -0.00025 0.58096 D6 -2.98729 0.00000 0.00000 0.00005 0.00005 -2.98724 D7 -1.15251 0.00000 0.00000 0.00017 0.00017 -1.15234 D8 -2.81003 0.00000 0.00000 -0.00015 -0.00015 -2.81018 D9 -0.09534 0.00000 0.00000 0.00015 0.00015 -0.09520 D10 1.73943 0.00000 0.00000 0.00027 0.00027 1.73970 D11 -0.58070 0.00000 0.00000 -0.00026 -0.00026 -0.58096 D12 2.98718 0.00000 0.00000 0.00006 0.00006 2.98724 D13 1.15218 0.00000 0.00000 0.00017 0.00017 1.15234 D14 2.81034 0.00000 0.00000 -0.00016 -0.00016 2.81018 D15 0.09504 0.00000 0.00000 0.00016 0.00016 0.09520 D16 -1.73997 0.00000 0.00000 0.00027 0.00027 -1.73970 D17 0.54975 0.00000 0.00000 0.00072 0.00072 0.55047 D18 2.72468 0.00000 0.00000 0.00074 0.00074 2.72542 D19 -1.55886 0.00000 0.00000 0.00077 0.00077 -1.55809 D20 -3.00576 0.00000 0.00000 0.00042 0.00042 -3.00534 D21 -0.83083 0.00000 0.00000 0.00043 0.00043 -0.83039 D22 1.16882 0.00000 0.00000 0.00046 0.00046 1.16928 D23 -1.21377 0.00000 0.00000 0.00034 0.00034 -1.21343 D24 0.96117 0.00000 0.00000 0.00036 0.00036 0.96152 D25 2.96081 0.00000 0.00000 0.00038 0.00038 2.96119 D26 3.03968 0.00000 0.00000 0.00018 0.00018 3.03986 D27 -0.99667 0.00000 0.00000 0.00016 0.00016 -0.99651 D28 1.00127 0.00000 0.00000 0.00017 0.00017 1.00145 D29 -1.11990 0.00000 0.00000 0.00015 0.00015 -1.11975 D30 1.12693 0.00000 0.00000 0.00013 0.00013 1.12706 D31 3.12487 0.00000 0.00000 0.00014 0.00014 3.12502 D32 0.92554 0.00000 0.00000 0.00018 0.00018 0.92572 D33 -3.11082 0.00000 0.00000 0.00016 0.00016 -3.11066 D34 -1.11287 0.00000 0.00000 0.00017 0.00017 -1.11270 D35 0.00089 0.00000 0.00000 -0.00088 -0.00088 0.00000 D36 2.16825 0.00000 0.00000 -0.00092 -0.00092 2.16732 D37 -2.09637 0.00000 0.00000 -0.00095 -0.00095 -2.09731 D38 -2.16639 0.00000 0.00000 -0.00092 -0.00092 -2.16731 D39 0.00097 0.00000 0.00000 -0.00097 -0.00097 0.00000 D40 2.01954 0.00000 0.00000 -0.00099 -0.00099 2.01855 D41 2.09827 0.00000 0.00000 -0.00095 -0.00095 2.09732 D42 -2.01755 0.00000 0.00000 -0.00099 -0.00099 -2.01855 D43 0.00102 0.00000 0.00000 -0.00102 -0.00102 0.00000 D44 -0.55119 0.00000 0.00000 0.00071 0.00071 -0.55048 D45 3.00492 0.00000 0.00000 0.00042 0.00042 3.00534 D46 1.21307 0.00000 0.00000 0.00035 0.00035 1.21342 D47 -2.72616 0.00000 0.00000 0.00073 0.00073 -2.72543 D48 0.82995 0.00000 0.00000 0.00044 0.00044 0.83039 D49 -0.96190 0.00000 0.00000 0.00037 0.00037 -0.96153 D50 1.55733 0.00000 0.00000 0.00075 0.00075 1.55809 D51 -1.16975 0.00000 0.00000 0.00046 0.00046 -1.16928 D52 -2.96159 0.00000 0.00000 0.00039 0.00039 -2.96120 D53 0.99635 0.00000 0.00000 0.00016 0.00016 0.99651 D54 -3.04004 0.00000 0.00000 0.00018 0.00018 -3.03987 D55 -1.00161 0.00000 0.00000 0.00016 0.00016 -1.00145 D56 -1.12719 0.00000 0.00000 0.00013 0.00013 -1.12706 D57 1.11960 0.00000 0.00000 0.00015 0.00015 1.11975 D58 -3.12515 0.00000 0.00000 0.00013 0.00013 -3.12502 D59 3.11048 0.00000 0.00000 0.00018 0.00018 3.11065 D60 -0.92592 0.00000 0.00000 0.00019 0.00019 -0.92572 D61 1.11252 0.00000 0.00000 0.00018 0.00018 1.11270 D62 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D63 -1.77304 0.00000 0.00000 0.00019 0.00019 -1.77285 D64 1.91806 0.00000 0.00000 -0.00011 -0.00011 1.91794 D65 1.77266 0.00000 0.00000 0.00020 0.00020 1.77285 D66 -0.00059 0.00000 0.00000 0.00060 0.00060 0.00000 D67 -2.59269 0.00000 0.00000 0.00029 0.00029 -2.59239 D68 -1.91781 0.00000 0.00000 -0.00013 -0.00013 -1.91794 D69 2.59212 0.00000 0.00000 0.00027 0.00027 2.59240 D70 0.00003 0.00001 0.00000 -0.00003 -0.00003 0.00000 D71 -2.16058 0.00000 0.00000 -0.00007 -0.00007 -2.16065 D72 2.47198 0.00000 0.00000 -0.00025 -0.00025 2.47174 D73 -0.18725 0.00000 0.00000 0.00008 0.00008 -0.18717 D74 2.16081 0.00000 0.00000 -0.00016 -0.00016 2.16065 D75 0.18718 0.00000 0.00000 -0.00001 -0.00001 0.18717 D76 -2.47142 0.00000 0.00000 -0.00032 -0.00032 -2.47174 D77 -0.30149 0.00000 0.00000 0.00005 0.00005 -0.30144 D78 1.78320 0.00000 0.00000 0.00005 0.00005 1.78325 D79 -2.37611 0.00000 0.00000 0.00007 0.00007 -2.37604 D80 0.30152 0.00000 0.00000 -0.00008 -0.00008 0.30144 D81 -1.78320 0.00000 0.00000 -0.00005 -0.00005 -1.78325 D82 2.37605 0.00001 0.00000 -0.00001 -0.00001 2.37604 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001422 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-1.982349D-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) 1.3827 -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(3,15) 2.3015 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0987 -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(6,17) 2.3005 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5384 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7619 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1327 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5441 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7622 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1292 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6756 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0008 -DE/DX = 0.0 ! ! A9 A(2,3,15) 97.3051 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9484 -DE/DX = 0.0 ! ! A11 A(4,3,15) 94.1746 -DE/DX = 0.0 ! ! A12 A(9,3,15) 99.4916 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8255 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1627 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0611 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9633 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1843 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3221 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8251 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9624 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1839 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.167 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0555 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3252 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6626 -DE/DX = 0.0 ! ! A26 A(1,6,12) 118.9994 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.3267 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9495 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.2064 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4695 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5693 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.0389 -DE/DX = 0.0 ! ! A33 A(3,15,20) 102.2724 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2553 -DE/DX = 0.0 ! ! A35 A(16,15,20) 116.4635 -DE/DX = 0.0 ! ! A36 A(17,15,20) 108.9509 -DE/DX = 0.0 ! ! A37 A(6,17,15) 107.0623 -DE/DX = 0.0 ! ! A38 A(6,17,18) 88.5946 -DE/DX = 0.0 ! ! A39 A(6,17,19) 102.2537 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2398 -DE/DX = 0.0 ! ! A41 A(15,17,19) 108.9508 -DE/DX = 0.0 ! ! A42 A(18,17,19) 116.4607 -DE/DX = 0.0 ! ! A43 A(17,19,21) 105.8356 -DE/DX = 0.0 ! ! A44 A(15,20,21) 105.8398 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2909 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8926 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5568 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8903 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5646 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0014 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.76 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7519 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0095 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.3008 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1589 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -66.0341 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0031 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4629 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 99.662 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2717 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1531 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 66.0149 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0206 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4454 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -99.6927 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.4983 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.1128 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.3159 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.2173 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.6028 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9685 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -69.5438 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 55.0708 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) 169.6421 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) 174.161 -DE/DX = 0.0 ! ! D27 D(2,3,15,17) -57.1052 -DE/DX = 0.0 ! ! D28 D(2,3,15,20) 57.3687 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) -64.1656 -DE/DX = 0.0 ! ! D30 D(4,3,15,17) 64.5682 -DE/DX = 0.0 ! ! D31 D(4,3,15,20) 179.0421 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) 53.0293 -DE/DX = 0.0 ! ! D33 D(9,3,15,17) -178.2369 -DE/DX = 0.0 ! ! D34 D(9,3,15,20) -63.763 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0508 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.2313 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1129 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1249 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0556 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.7113 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.2222 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.5973 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0585 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.581 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 172.169 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 69.5037 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -156.1973 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 47.5527 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) -55.1126 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 89.2285 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -67.0215 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) -169.6868 -DE/DX = 0.0 ! ! D53 D(1,6,17,15) 57.0866 -DE/DX = 0.0 ! ! D54 D(1,6,17,18) -174.1817 -DE/DX = 0.0 ! ! D55 D(1,6,17,19) -57.3879 -DE/DX = 0.0 ! ! D56 D(5,6,17,15) -64.5834 -DE/DX = 0.0 ! ! D57 D(5,6,17,18) 64.1483 -DE/DX = 0.0 ! ! D58 D(5,6,17,19) -179.0579 -DE/DX = 0.0 ! ! D59 D(12,6,17,15) 178.2172 -DE/DX = 0.0 ! ! D60 D(12,6,17,18) -53.0511 -DE/DX = 0.0 ! ! D61 D(12,6,17,19) 63.7427 -DE/DX = 0.0 ! ! D62 D(3,15,17,6) 0.0123 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -101.5876 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 109.8966 -DE/DX = 0.0 ! ! D65 D(16,15,17,6) 101.5658 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0341 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -148.5499 -DE/DX = 0.0 ! ! D68 D(20,15,17,6) -109.8824 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 148.5177 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0019 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -123.7921 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 141.6343 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) -10.7285 -DE/DX = 0.0 ! ! D74 D(6,17,19,21) 123.8056 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) 10.7243 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -141.6022 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) -17.2743 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) 102.1698 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) -136.1409 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) 17.2758 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -102.1697 -DE/DX = 0.0 ! ! 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THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 12 minutes 18.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 16:04:08 2016.