Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3560. 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 12-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo TS berny b3l yp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.40403 -0.00036 0.32815 C 0.62254 -0.69935 -0.95613 C 0.62255 0.69998 -0.95549 H 3.44959 -0.00039 -0.00436 H 0.29494 -1.41386 -1.68684 H 0.2956 1.41491 -1.68615 H 2.23771 -0.00077 1.41334 O 1.74943 1.16417 -0.24342 O 1.74908 -1.16433 -0.24426 C -0.60071 -0.70455 1.45232 H -0.13909 -1.25035 2.2699 C -0.60021 0.70342 1.45274 H -0.13832 1.24844 2.27068 C -0.98998 1.35657 0.29125 H -0.83533 2.42997 0.18957 C -0.99115 -1.35677 0.29061 H -0.83692 -2.43011 0.18805 C -2.08127 -0.77073 -0.57457 C -2.08081 0.77183 -0.57399 H -2.01868 -1.15613 -1.60903 H -3.055 -1.13618 -0.18308 H -3.05417 1.13755 -0.18181 H -2.01841 1.15796 -1.60818 Add virtual bond connecting atoms C14 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0972 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0979 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.453 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4531 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3993 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0732 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4114 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.1426 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0733 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4115 calculate D2E/DX2 analytically ! ! R11 R(3,14) 2.1414 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.086 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.408 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.3883 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.086 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3884 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0892 calculate D2E/DX2 analytically ! ! R18 R(14,19) 1.5101 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.5101 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.5426 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1057 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.1113 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.3555 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.0672 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.0666 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.7154 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.7113 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4973 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.7656 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2206 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 107.8527 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.575 calculate D2E/DX2 analytically ! ! A11 A(5,2,16) 87.8224 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 101.9217 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.7444 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2138 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 107.8712 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.5668 calculate D2E/DX2 analytically ! ! A17 A(6,3,14) 87.8633 calculate D2E/DX2 analytically ! ! A18 A(8,3,14) 101.9252 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 107.1301 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 107.1305 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 120.145 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 120.8897 calculate D2E/DX2 analytically ! ! A23 A(12,10,16) 118.044 calculate D2E/DX2 analytically ! ! A24 A(10,12,13) 120.1479 calculate D2E/DX2 analytically ! ! A25 A(10,12,14) 118.04 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 120.89 calculate D2E/DX2 analytically ! ! A27 A(3,14,12) 97.5512 calculate D2E/DX2 analytically ! ! A28 A(3,14,15) 98.0994 calculate D2E/DX2 analytically ! ! A29 A(3,14,19) 95.258 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 120.1213 calculate D2E/DX2 analytically ! ! A31 A(12,14,19) 119.9974 calculate D2E/DX2 analytically ! ! A32 A(15,14,19) 115.5092 calculate D2E/DX2 analytically ! ! A33 A(2,16,10) 97.5247 calculate D2E/DX2 analytically ! ! A34 A(2,16,17) 98.1018 calculate D2E/DX2 analytically ! ! A35 A(2,16,18) 95.2347 calculate D2E/DX2 analytically ! ! A36 A(10,16,17) 120.1274 calculate D2E/DX2 analytically ! ! A37 A(10,16,18) 120.0082 calculate D2E/DX2 analytically ! ! A38 A(17,16,18) 115.512 calculate D2E/DX2 analytically ! ! A39 A(16,18,19) 112.8087 calculate D2E/DX2 analytically ! ! A40 A(16,18,20) 111.0941 calculate D2E/DX2 analytically ! ! A41 A(16,18,21) 107.6429 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 110.4193 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.2062 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 105.3411 calculate D2E/DX2 analytically ! ! A45 A(14,19,18) 112.8075 calculate D2E/DX2 analytically ! ! A46 A(14,19,22) 107.6416 calculate D2E/DX2 analytically ! ! A47 A(14,19,23) 111.0955 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 109.2058 calculate D2E/DX2 analytically ! ! A49 A(18,19,23) 110.4192 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 105.3428 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 124.6506 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -108.2248 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 8.7492 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -124.6417 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 108.2369 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -8.7398 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.06 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -146.4388 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,14) 103.5448 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) 146.3947 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0159 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,14) -110.0005 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,6) -103.5988 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,8) 110.0224 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,14) 0.006 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) 5.5154 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) 159.2058 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,1) -108.4029 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,10) -57.2614 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) -179.2798 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,18) 63.9825 calculate D2E/DX2 analytically ! ! D22 D(5,2,16,10) 169.2635 calculate D2E/DX2 analytically ! ! D23 D(5,2,16,17) 47.2451 calculate D2E/DX2 analytically ! ! D24 D(5,2,16,18) -69.4926 calculate D2E/DX2 analytically ! ! D25 D(9,2,16,10) 57.667 calculate D2E/DX2 analytically ! ! D26 D(9,2,16,17) -64.3514 calculate D2E/DX2 analytically ! ! D27 D(9,2,16,18) 178.9109 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) -5.5407 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) -159.1667 calculate D2E/DX2 analytically ! ! D30 D(14,3,8,1) 108.3975 calculate D2E/DX2 analytically ! ! D31 D(2,3,14,12) 57.252 calculate D2E/DX2 analytically ! ! D32 D(2,3,14,15) 179.2702 calculate D2E/DX2 analytically ! ! D33 D(2,3,14,19) -63.9907 calculate D2E/DX2 analytically ! ! D34 D(6,3,14,12) -169.2744 calculate D2E/DX2 analytically ! ! D35 D(6,3,14,15) -47.2563 calculate D2E/DX2 analytically ! ! D36 D(6,3,14,19) 69.4829 calculate D2E/DX2 analytically ! ! D37 D(8,3,14,12) -57.6774 calculate D2E/DX2 analytically ! ! D38 D(8,3,14,15) 64.3407 calculate D2E/DX2 analytically ! ! D39 D(8,3,14,19) -178.9201 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,13) -0.0067 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,14) 169.1032 calculate D2E/DX2 analytically ! ! D42 D(16,10,12,13) -169.1216 calculate D2E/DX2 analytically ! ! D43 D(16,10,12,14) -0.0116 calculate D2E/DX2 analytically ! ! D44 D(11,10,16,2) -103.9369 calculate D2E/DX2 analytically ! ! D45 D(11,10,16,17) 0.0095 calculate D2E/DX2 analytically ! ! D46 D(11,10,16,18) 155.544 calculate D2E/DX2 analytically ! ! D47 D(12,10,16,2) 65.0932 calculate D2E/DX2 analytically ! ! D48 D(12,10,16,17) 169.0396 calculate D2E/DX2 analytically ! ! D49 D(12,10,16,18) -35.4259 calculate D2E/DX2 analytically ! ! D50 D(10,12,14,3) -65.1069 calculate D2E/DX2 analytically ! ! D51 D(10,12,14,15) -169.0655 calculate D2E/DX2 analytically ! ! D52 D(10,12,14,19) 35.4531 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,3) 103.9185 calculate D2E/DX2 analytically ! ! D54 D(13,12,14,15) -0.04 calculate D2E/DX2 analytically ! ! D55 D(13,12,14,19) -155.5214 calculate D2E/DX2 analytically ! ! D56 D(3,14,19,18) 68.1165 calculate D2E/DX2 analytically ! ! D57 D(3,14,19,22) -171.3389 calculate D2E/DX2 analytically ! ! D58 D(3,14,19,23) -56.4867 calculate D2E/DX2 analytically ! ! D59 D(12,14,19,18) -33.7425 calculate D2E/DX2 analytically ! ! D60 D(12,14,19,22) 86.802 calculate D2E/DX2 analytically ! ! D61 D(12,14,19,23) -158.3457 calculate D2E/DX2 analytically ! ! D62 D(15,14,19,18) 169.6933 calculate D2E/DX2 analytically ! ! D63 D(15,14,19,22) -69.7622 calculate D2E/DX2 analytically ! ! D64 D(15,14,19,23) 45.0901 calculate D2E/DX2 analytically ! ! D65 D(2,16,18,19) -68.1121 calculate D2E/DX2 analytically ! ! D66 D(2,16,18,20) 56.4911 calculate D2E/DX2 analytically ! ! D67 D(2,16,18,21) 171.3413 calculate D2E/DX2 analytically ! ! D68 D(10,16,18,19) 33.704 calculate D2E/DX2 analytically ! ! D69 D(10,16,18,20) 158.3072 calculate D2E/DX2 analytically ! ! D70 D(10,16,18,21) -86.8426 calculate D2E/DX2 analytically ! ! D71 D(17,16,18,19) -169.6804 calculate D2E/DX2 analytically ! ! D72 D(17,16,18,20) -45.0772 calculate D2E/DX2 analytically ! ! D73 D(17,16,18,21) 69.773 calculate D2E/DX2 analytically ! ! D74 D(16,18,19,14) 0.0216 calculate D2E/DX2 analytically ! ! D75 D(16,18,19,22) -119.6238 calculate D2E/DX2 analytically ! ! D76 D(16,18,19,23) 124.9939 calculate D2E/DX2 analytically ! ! D77 D(20,18,19,14) -124.9498 calculate D2E/DX2 analytically ! ! D78 D(20,18,19,22) 115.4048 calculate D2E/DX2 analytically ! ! D79 D(20,18,19,23) 0.0225 calculate D2E/DX2 analytically ! ! D80 D(21,18,19,14) 119.6696 calculate D2E/DX2 analytically ! ! D81 D(21,18,19,22) 0.0242 calculate D2E/DX2 analytically ! ! D82 D(21,18,19,23) -115.3581 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404033 -0.000359 0.328152 2 6 0 0.622540 -0.699354 -0.956133 3 6 0 0.622548 0.699983 -0.955485 4 1 0 3.449587 -0.000392 -0.004355 5 1 0 0.294936 -1.413862 -1.686840 6 1 0 0.295595 1.414907 -1.686147 7 1 0 2.237708 -0.000770 1.413338 8 8 0 1.749426 1.164168 -0.243415 9 8 0 1.749084 -1.164334 -0.244264 10 6 0 -0.600707 -0.704545 1.452315 11 1 0 -0.139088 -1.250345 2.269904 12 6 0 -0.600207 0.703421 1.452741 13 1 0 -0.138316 1.248439 2.270680 14 6 0 -0.989981 1.356570 0.291248 15 1 0 -0.835328 2.429966 0.189569 16 6 0 -0.991145 -1.356767 0.290611 17 1 0 -0.836917 -2.430114 0.188052 18 6 0 -2.081266 -0.770734 -0.574569 19 6 0 -2.080814 0.771834 -0.573992 20 1 0 -2.018684 -1.156127 -1.609026 21 1 0 -3.055000 -1.136176 -0.183076 22 1 0 -3.054168 1.137546 -0.181814 23 1 0 -2.018412 1.157959 -1.608181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304712 0.000000 3 C 2.304754 1.399337 0.000000 4 H 1.097153 3.063760 3.063874 0.000000 5 H 3.241369 1.073210 2.260653 3.844538 0.000000 6 H 3.241279 2.260512 1.073257 3.844367 2.828769 7 H 1.097858 2.951471 2.951460 1.865075 3.922027 8 O 1.453039 2.291409 1.411512 2.074584 3.293214 9 O 1.453085 1.411405 2.291418 2.074615 2.063452 10 C 3.284522 2.701293 3.044101 4.361491 3.340599 11 H 3.435161 3.360206 3.845387 4.428682 3.983835 12 C 3.284123 3.043939 2.700869 4.361114 3.891161 13 H 3.434596 3.845143 3.359741 4.428139 4.789313 14 C 3.655400 2.895342 2.141425 4.651719 3.638563 15 H 4.052054 3.637397 2.535625 4.929984 4.424186 16 C 3.656294 2.142555 2.896028 4.652618 2.359571 17 H 4.053035 2.536672 3.638024 4.930992 2.414349 18 C 4.639643 2.731529 3.101405 5.613279 2.701314 19 C 4.639396 3.101379 2.731092 5.613034 3.414657 20 H 4.964764 2.758800 3.293686 5.814867 2.329232 21 H 5.599328 3.783217 4.182398 6.605422 3.682457 22 H 5.598826 4.182338 3.782627 6.604939 4.471161 23 H 4.964787 3.293844 2.758700 5.814899 3.460062 6 7 8 9 10 6 H 0.000000 7 H 3.922085 0.000000 8 O 2.063485 2.083346 0.000000 9 O 3.293044 2.083334 2.328502 0.000000 10 C 3.891706 2.924623 3.448291 2.934502 0.000000 11 H 4.789870 2.818564 3.963979 3.145414 1.086021 12 C 3.340852 2.924243 2.934282 3.447826 1.407966 13 H 3.984027 2.817987 3.145051 3.963420 2.167412 14 C 2.359280 3.676878 2.797719 3.760879 2.397458 15 H 2.414051 4.104831 2.910442 4.448189 3.387438 16 C 3.639430 3.677599 3.761785 2.798567 1.388305 17 H 4.424861 4.105649 4.449067 2.911442 2.152149 18 C 3.414982 4.816446 4.304383 3.864661 2.510915 19 C 2.701435 4.816226 3.864446 4.304136 2.911414 20 H 3.460065 5.346626 4.631125 4.007333 3.403879 21 H 4.471435 5.643620 5.327075 4.804556 2.980665 22 H 3.682507 5.643069 4.804063 5.326705 3.476082 23 H 2.329534 5.346661 4.007397 4.631127 3.852979 11 12 13 14 15 11 H 0.000000 12 C 2.167392 0.000000 13 H 2.498784 1.086007 0.000000 14 C 3.381583 1.388378 2.157586 0.000000 15 H 4.284534 2.152172 2.492560 1.089236 0.000000 16 C 2.157528 2.397447 3.381581 2.713337 3.791284 17 H 2.492575 3.387405 4.284523 3.791181 4.860080 18 C 3.477515 2.911469 3.993439 2.542826 3.518629 19 C 3.993401 2.510881 3.477443 1.510124 2.209901 20 H 4.311364 3.852845 4.936582 3.314048 4.182743 21 H 3.812176 3.476496 4.496037 3.271555 4.217010 22 H 4.495624 2.980295 3.811721 2.128997 2.594518 23 H 4.936733 3.403991 4.311439 2.169089 2.499919 16 17 18 19 20 16 C 0.000000 17 H 1.089210 0.000000 18 C 1.510078 2.209873 0.000000 19 C 2.542805 3.518588 1.542568 0.000000 20 H 2.169035 2.499821 1.105688 2.189107 0.000000 21 H 2.128976 2.594591 1.111293 2.177695 1.762862 22 H 3.271215 4.216776 2.177689 1.111291 2.893112 23 H 3.314293 4.182900 2.189101 1.105682 2.314086 21 22 23 21 H 0.000000 22 H 2.273723 0.000000 23 H 2.892835 1.762875 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404033 -0.000359 0.328152 2 6 0 0.622540 -0.699354 -0.956133 3 6 0 0.622548 0.699983 -0.955485 4 1 0 3.449587 -0.000392 -0.004355 5 1 0 0.294936 -1.413862 -1.686840 6 1 0 0.295595 1.414907 -1.686147 7 1 0 2.237708 -0.000770 1.413338 8 8 0 1.749426 1.164168 -0.243415 9 8 0 1.749084 -1.164334 -0.244264 10 6 0 -0.600707 -0.704545 1.452315 11 1 0 -0.139088 -1.250345 2.269904 12 6 0 -0.600207 0.703421 1.452741 13 1 0 -0.138316 1.248439 2.270680 14 6 0 -0.989981 1.356570 0.291248 15 1 0 -0.835328 2.429966 0.189569 16 6 0 -0.991145 -1.356767 0.290611 17 1 0 -0.836917 -2.430114 0.188052 18 6 0 -2.081266 -0.770734 -0.574569 19 6 0 -2.080814 0.771834 -0.573992 20 1 0 -2.018684 -1.156127 -1.609026 21 1 0 -3.055000 -1.136176 -0.183076 22 1 0 -3.054168 1.137546 -0.181814 23 1 0 -2.018412 1.157959 -1.608181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533701 1.0814081 0.9942685 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.542964007533 -0.000677884286 0.620117409959 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.542964007533 -0.000677884286 0.620117409959 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.542964007533 -0.000677884286 0.620117409959 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.542964007533 -0.000677884286 0.620117409959 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.176430263124 -1.321587342133 -1.806829516614 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.176430263124 -1.321587342133 -1.806829516614 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.176430263124 -1.321587342133 -1.806829516614 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.176430263124 -1.321587342133 -1.806829516614 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.176445114190 1.322776355483 -1.805604974080 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.176445114190 1.322776355483 -1.805604974080 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.176445114190 1.322776355483 -1.805604974080 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.176445114190 1.322776355483 -1.805604974080 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.518774724683 -0.000740045944 -0.008229757309 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.518774724683 -0.000740045944 -0.008229757309 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.557348559286 -2.671811844337 -3.187665629997 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.557348559286 -2.671811844337 -3.187665629997 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.558593349585 2.673786858986 -3.186356049787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.558593349585 2.673786858986 -3.186356049787 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 4.228655308559 -0.001454593432 2.670821753200 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 4.228655308559 -0.001454593432 2.670821753200 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.305935830880 2.199959095283 -0.459987686636 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.305935830880 2.199959095283 -0.459987686636 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.305935830880 2.199959095283 -0.459987686636 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.305935830880 2.199959095283 -0.459987686636 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.305289988404 -2.200271984659 -0.461592064123 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.305289988404 -2.200271984659 -0.461592064123 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.305289988404 -2.200271984659 -0.461592064123 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.305289988404 -2.200271984659 -0.461592064123 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.135171558761 -1.331397143665 2.744477608682 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.135171558761 -1.331397143665 2.744477608682 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.135171558761 -1.331397143665 2.744477608682 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.135171558761 -1.331397143665 2.744477608682 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.262837966983 -2.362809579000 4.289496907942 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.262837966983 -2.362809579000 4.289496907942 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -1.134226964082 1.329273000845 2.745282632014 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -1.134226964082 1.329273000845 2.745282632014 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -1.134226964082 1.329273000845 2.745282632014 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -1.134226964082 1.329273000845 2.745282632014 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -0.261379574729 2.359207846384 4.290963335421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -0.261379574729 2.359207846384 4.290963335421 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.870793202305 2.563545660514 0.550378956751 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -1.870793202305 2.563545660514 0.550378956751 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -1.870793202305 2.563545660514 0.550378956751 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.870793202305 2.563545660514 0.550378956751 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -1.578541591288 4.591970162129 0.358233493285 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -1.578541591288 4.591970162129 0.358233493285 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 -1.872992326305 -2.563918175933 0.549175201204 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 -1.872992326305 -2.563918175933 0.549175201204 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 -1.872992326305 -2.563918175933 0.549175201204 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 -1.872992326305 -2.563918175933 0.549175201204 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.581543439680 -4.592250022089 0.355366778741 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.581543439680 -4.592250022089 0.355366778741 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.933022579723 -1.456476508900 -1.085778054446 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -3.933022579723 -1.456476508900 -1.085778054446 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -3.933022579723 -1.456476508900 -1.085778054446 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.933022579723 -1.456476508900 -1.085778054446 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 -3.932168717557 1.458554552539 -1.084687682467 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 -3.932168717557 1.458554552539 -1.084687682467 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 -3.932168717557 1.458554552539 -1.084687682467 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 -3.932168717557 1.458554552539 -1.084687682467 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -3.814759665411 -2.184763720502 -3.040618480692 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -3.814759665411 -2.184763720502 -3.040618480692 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -5.773113096341 -2.147061991968 -0.345963501504 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -5.773113096341 -2.147061991968 -0.345963501504 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.771541277618 2.149649890508 -0.343578667124 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.771541277618 2.149649890508 -0.343578667124 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.814246101016 2.188225067495 -3.039021662110 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -3.814246101016 2.188225067495 -3.039021662110 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6017523604 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=164758057. 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) = -500.485118856 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-01 2.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.38D-02 4.54D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-04 3.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-06 1.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.85D-09 9.50D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.60D-12 3.48D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.25D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 386 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 -- -19.16392 -19.16389 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73812 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35581 -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 0.10109 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32776 0.36082 0.43472 Alpha virt. eigenvalues -- 0.46752 0.47746 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56856 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68821 0.70221 0.72662 0.74491 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84877 0.86325 0.86489 0.88049 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89325 0.90782 0.93822 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06445 1.08625 1.12204 1.14491 1.14720 Alpha virt. eigenvalues -- 1.19657 1.22469 1.23176 1.24548 1.29742 Alpha virt. eigenvalues -- 1.34487 1.37465 1.43126 1.44012 1.46357 Alpha virt. eigenvalues -- 1.47633 1.48044 1.54389 1.58073 1.63309 Alpha virt. eigenvalues -- 1.65281 1.65749 1.71055 1.72673 1.75631 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85412 1.86717 1.89052 Alpha virt. eigenvalues -- 1.90426 1.93703 1.97109 1.98522 1.99432 Alpha virt. eigenvalues -- 2.01698 2.02783 2.02906 2.07052 2.09495 Alpha virt. eigenvalues -- 2.12021 2.15212 2.17241 2.19873 2.24158 Alpha virt. eigenvalues -- 2.24887 2.28818 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36712 2.40699 2.41052 2.44796 2.45853 Alpha virt. eigenvalues -- 2.46221 2.51505 2.54845 2.59469 2.63289 Alpha virt. eigenvalues -- 2.65851 2.68554 2.69546 2.70091 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85337 2.86958 2.93930 Alpha virt. eigenvalues -- 3.12533 3.13296 4.01600 4.11845 4.15136 Alpha virt. eigenvalues -- 4.24720 4.28718 4.38998 4.42129 4.46474 Alpha virt. eigenvalues -- 4.52189 4.64571 4.89269 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16392 -19.16389 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 2 2S 0.00018 0.00020 0.04856 -0.00063 0.00000 3 2PX -0.00012 -0.00014 -0.00075 -0.00005 0.00000 4 2PY -0.00030 0.00027 0.00000 0.00000 0.00012 5 2PZ -0.00012 -0.00014 -0.00055 -0.00008 0.00000 6 3S -0.00182 -0.00204 -0.01419 0.00283 0.00001 7 3PX 0.00038 0.00043 0.00099 -0.00136 0.00000 8 3PY 0.00080 -0.00072 0.00000 0.00000 0.00018 9 3PZ 0.00039 0.00044 0.00022 -0.00067 0.00000 10 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 11 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 12 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 13 4XY 0.00013 -0.00011 0.00000 0.00000 0.00000 14 4XZ 0.00007 0.00008 -0.00003 0.00022 0.00000 15 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 16 2 C 1S 0.00000 -0.00001 -0.00015 0.69929 0.70522 17 2S 0.00024 0.00008 -0.00042 0.03456 0.03595 18 2PX 0.00028 -0.00003 0.00001 0.00032 0.00027 19 2PY -0.00015 -0.00003 -0.00014 -0.00022 0.00013 20 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00063 21 3S -0.00210 0.00003 0.00097 -0.00797 -0.02104 22 3PX -0.00114 0.00039 0.00072 0.00015 -0.00040 23 3PY 0.00073 0.00007 0.00052 0.00080 -0.00506 24 3PZ -0.00075 0.00034 0.00075 -0.00102 -0.00367 25 4XX 0.00014 -0.00003 0.00007 -0.00631 -0.00608 26 4YY 0.00010 -0.00010 -0.00004 -0.00635 -0.00575 27 4ZZ 0.00006 -0.00003 -0.00006 -0.00630 -0.00603 28 4XY -0.00009 -0.00002 0.00004 -0.00007 0.00005 29 4XZ 0.00008 -0.00001 0.00015 0.00017 0.00015 30 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 31 3 C 1S -0.00001 0.00000 -0.00015 0.70486 -0.69965 32 2S 0.00006 0.00025 -0.00042 0.03484 -0.03568 33 2PX -0.00006 0.00027 0.00001 0.00032 -0.00027 34 2PY 0.00001 0.00015 0.00014 0.00022 0.00013 35 2PZ -0.00004 0.00017 0.00000 0.00054 -0.00063 36 3S 0.00026 -0.00208 0.00097 -0.00815 0.02099 37 3PX 0.00052 -0.00109 0.00072 0.00014 0.00040 38 3PY 0.00001 -0.00074 -0.00052 -0.00076 -0.00507 39 3PZ 0.00042 -0.00071 0.00075 -0.00105 0.00366 40 4XX -0.00005 0.00013 0.00007 -0.00636 0.00603 41 4YY -0.00011 0.00009 -0.00004 -0.00639 0.00570 42 4ZZ -0.00004 0.00005 -0.00006 -0.00635 0.00598 43 4XY 0.00001 0.00009 -0.00004 0.00007 0.00005 44 4XZ -0.00002 0.00007 0.00015 0.00017 -0.00015 45 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 46 4 H 1S 0.00011 0.00012 -0.00019 -0.00008 0.00000 47 2S 0.00006 0.00006 0.00242 0.00011 0.00000 48 5 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 49 2S 0.00008 0.00012 0.00034 0.00161 0.00053 50 6 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 51 2S 0.00011 0.00010 0.00034 0.00161 -0.00052 52 7 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 53 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 54 8 O 1S -0.05460 0.99122 -0.00008 -0.00004 0.00015 55 2S -0.00136 0.02569 -0.00008 0.00002 0.00046 56 2PX 0.00002 -0.00024 -0.00008 0.00008 -0.00005 57 2PY 0.00006 -0.00086 0.00000 -0.00003 -0.00004 58 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 59 3S -0.00087 0.01299 0.00171 0.00048 -0.00429 60 3PX 0.00012 -0.00037 0.00059 -0.00046 0.00080 61 3PY -0.00008 -0.00039 0.00011 0.00059 0.00050 62 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 63 4XX 0.00047 -0.00818 -0.00019 -0.00020 0.00042 64 4YY 0.00042 -0.00826 -0.00051 -0.00005 0.00042 65 4ZZ 0.00047 -0.00817 -0.00007 -0.00009 0.00036 66 4XY -0.00001 0.00001 0.00017 -0.00009 0.00015 67 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00034 68 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 69 9 O 1S 0.99122 0.05461 -0.00008 -0.00004 -0.00015 70 2S 0.02569 0.00147 -0.00008 0.00002 -0.00046 71 2PX -0.00024 -0.00001 -0.00008 0.00008 0.00005 72 2PY 0.00086 0.00003 0.00000 0.00003 -0.00004 73 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 74 3S 0.01301 0.00057 0.00171 0.00045 0.00429 75 3PX -0.00038 0.00008 0.00059 -0.00045 -0.00080 76 3PY 0.00038 0.00012 -0.00011 -0.00060 0.00050 77 3PZ -0.00015 0.00000 0.00043 -0.00024 -0.00001 78 4XX -0.00818 -0.00043 -0.00019 -0.00019 -0.00042 79 4YY -0.00825 -0.00049 -0.00051 -0.00004 -0.00042 80 4ZZ -0.00818 -0.00043 -0.00007 -0.00008 -0.00036 81 4XY -0.00001 0.00001 -0.00017 0.00008 0.00015 82 4XZ -0.00003 -0.00003 -0.00017 -0.00028 -0.00034 83 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 84 10 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 85 2S 0.00006 -0.00006 -0.00013 -0.00024 -0.00048 86 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 87 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 88 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 89 3S -0.00066 0.00065 0.00131 -0.00005 0.00142 90 3PX -0.00005 0.00004 0.00006 0.00006 0.00032 91 3PY -0.00022 0.00018 -0.00025 0.00030 0.00161 92 3PZ 0.00024 -0.00019 -0.00036 -0.00015 0.00004 93 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 94 4YY 0.00006 -0.00002 -0.00006 -0.00013 -0.00015 95 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 -0.00011 96 4XY -0.00001 0.00002 -0.00002 0.00006 0.00008 97 4XZ -0.00002 0.00000 0.00002 -0.00006 -0.00005 98 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 99 11 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 100 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 101 12 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 102 2S -0.00006 0.00005 -0.00013 -0.00024 0.00048 103 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 104 2PY 0.00001 0.00002 0.00002 0.00005 0.00004 105 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 106 3S 0.00072 -0.00058 0.00132 -0.00004 -0.00142 107 3PX 0.00005 -0.00005 0.00006 0.00006 -0.00032 108 3PY -0.00020 0.00020 0.00025 -0.00031 0.00161 109 3PZ -0.00021 0.00022 -0.00036 -0.00015 -0.00004 110 4XX -0.00004 0.00007 -0.00011 -0.00014 0.00018 111 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 112 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 113 4XY -0.00002 0.00001 0.00002 -0.00006 0.00008 114 4XZ 0.00000 -0.00002 0.00002 -0.00006 0.00005 115 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 116 13 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 117 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 118 14 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 119 2S 0.00003 -0.00010 0.00017 -0.00048 0.00101 120 2PX 0.00000 0.00007 0.00002 -0.00004 -0.00003 121 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 122 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 123 3S -0.00035 0.00088 -0.00123 0.00203 -0.00437 124 3PX -0.00007 -0.00025 -0.00029 0.00111 -0.00154 125 3PY 0.00018 -0.00032 0.00060 -0.00031 0.00116 126 3PZ -0.00007 -0.00033 -0.00042 -0.00013 -0.00011 127 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 128 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 129 4ZZ 0.00001 0.00002 0.00005 -0.00011 0.00018 130 4XY 0.00001 0.00002 0.00004 -0.00010 0.00017 131 4XZ -0.00001 0.00000 -0.00003 -0.00010 0.00014 132 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 133 15 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 134 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 135 16 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 136 2S -0.00010 0.00001 0.00017 -0.00047 -0.00101 137 2PX 0.00007 0.00001 0.00002 -0.00005 0.00003 138 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 139 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 140 3S 0.00091 -0.00025 -0.00122 0.00199 0.00439 141 3PX -0.00024 -0.00009 -0.00029 0.00110 0.00155 142 3PY 0.00034 -0.00015 -0.00060 0.00030 0.00116 143 3PZ -0.00032 -0.00010 -0.00042 -0.00013 0.00011 144 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 145 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 146 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 147 4XY -0.00002 -0.00001 -0.00003 0.00010 0.00017 148 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 149 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 150 17 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 151 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 152 18 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 153 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 154 2PX 0.00001 -0.00001 -0.00001 -0.00014 -0.00014 155 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 156 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 157 3S -0.00098 0.00022 0.00014 0.00028 -0.00031 158 3PX -0.00050 0.00014 0.00023 0.00036 0.00040 159 3PY -0.00004 0.00015 0.00017 -0.00004 -0.00019 160 3PZ -0.00012 0.00000 0.00008 -0.00035 -0.00053 161 4XX 0.00000 0.00000 0.00000 -0.00004 -0.00002 162 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 163 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 164 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 165 4XZ -0.00003 0.00000 0.00002 -0.00002 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0.70497 103 2PX 0.62054 104 2PY 0.74793 105 2PZ 0.71276 106 3S 0.50203 107 3PX 0.40161 108 3PY 0.19984 109 3PZ 0.21551 110 4XX -0.01877 111 4YY 0.00145 112 4ZZ 0.00195 113 4XY 0.00681 114 4XZ 0.00540 115 4YZ 0.01181 116 13 H 1S 0.53330 117 2S 0.34519 118 14 C 1S 1.99276 119 2S 0.70019 120 2PX 0.62544 121 2PY 0.72147 122 2PZ 0.68651 123 3S 0.59464 124 3PX 0.30055 125 3PY 0.25814 126 3PZ 0.26728 127 4XX -0.01311 128 4YY 0.01112 129 4ZZ -0.00681 130 4XY 0.00435 131 4XZ 0.00835 132 4YZ 0.00663 133 15 H 1S 0.53323 134 2S 0.33864 135 16 C 1S 1.99276 136 2S 0.70021 137 2PX 0.62541 138 2PY 0.72145 139 2PZ 0.68658 140 3S 0.59457 141 3PX 0.30073 142 3PY 0.25803 143 3PZ 0.26728 144 4XX -0.01312 145 4YY 0.01112 146 4ZZ -0.00681 147 4XY 0.00435 148 4XZ 0.00835 149 4YZ 0.00663 150 17 H 1S 0.53324 151 2S 0.33865 152 18 C 1S 1.99221 153 2S 0.68115 154 2PX 0.70430 155 2PY 0.68831 156 2PZ 0.70885 157 3S 0.58526 158 3PX 0.30530 159 3PY 0.26730 160 3PZ 0.31051 161 4XX 0.00286 162 4YY -0.00231 163 4ZZ 0.00533 164 4XY 0.00729 165 4XZ 0.00598 166 4YZ 0.00733 167 19 C 1S 1.99221 168 2S 0.68115 169 2PX 0.70429 170 2PY 0.68831 171 2PZ 0.70886 172 3S 0.58526 173 3PX 0.30522 174 3PY 0.26736 175 3PZ 0.31050 176 4XX 0.00285 177 4YY -0.00231 178 4ZZ 0.00532 179 4XY 0.00729 180 4XZ 0.00599 181 4YZ 0.00733 182 20 H 1S 0.53124 183 2S 0.34273 184 21 H 1S 0.52576 185 2S 0.32935 186 22 H 1S 0.52576 187 2S 0.32935 188 23 H 1S 0.53124 189 2S 0.34273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669248 -0.053332 -0.053345 0.355659 0.005553 0.005551 2 C -0.053332 4.931900 0.471488 0.004154 0.367987 -0.040667 3 C -0.053345 0.471488 4.932071 0.004161 -0.040679 0.367979 4 H 0.355659 0.004154 0.004161 0.620095 0.000066 0.000066 5 H 0.005553 0.367987 -0.040679 0.000066 0.562645 -0.001619 6 H 0.005551 -0.040667 0.367979 0.000066 -0.001619 0.562707 7 H 0.361532 0.003753 0.003746 -0.059681 -0.000344 -0.000345 8 O 0.250663 -0.036301 0.226582 -0.037549 0.002058 -0.034812 9 O 0.250618 0.226621 -0.036307 -0.037541 -0.034812 0.002058 10 C -0.000110 -0.021653 -0.036042 0.000461 0.000165 0.001385 11 H -0.000234 0.000659 0.000524 -0.000005 -0.000176 0.000013 12 C -0.000104 -0.036111 -0.021742 0.000462 0.001388 0.000175 13 H -0.000235 0.000523 0.000656 -0.000005 0.000013 -0.000176 14 C 0.000364 -0.012659 0.159177 -0.000134 0.002270 -0.034871 15 H -0.000118 0.001641 -0.014515 0.000001 -0.000062 -0.000549 16 C 0.000365 0.159044 -0.012629 -0.000134 -0.034820 0.002268 17 H -0.000118 -0.014481 0.001635 0.000001 -0.000542 -0.000062 18 C -0.000034 -0.025096 -0.012973 0.000005 -0.002551 0.000140 19 C -0.000034 -0.012995 -0.025193 0.000005 0.000144 -0.002547 20 H -0.000011 -0.006430 0.000641 0.000000 0.008629 -0.000586 21 H 0.000001 0.002908 0.000493 0.000000 -0.000344 0.000025 22 H 0.000001 0.000493 0.002912 0.000000 0.000025 -0.000344 23 H -0.000011 0.000642 -0.006421 0.000000 -0.000586 0.008628 7 8 9 10 11 12 1 C 0.361532 0.250663 0.250618 -0.000110 -0.000234 -0.000104 2 C 0.003753 -0.036301 0.226621 -0.021653 0.000659 -0.036111 3 C 0.003746 0.226582 -0.036307 -0.036042 0.000524 -0.021742 4 H -0.059681 -0.037549 -0.037541 0.000461 -0.000005 0.000462 5 H -0.000344 0.002058 -0.034812 0.000165 -0.000176 0.001388 6 H -0.000345 -0.034812 0.002058 0.001385 0.000013 0.000175 7 H 0.626086 -0.044658 -0.044657 -0.000760 0.001127 -0.000766 8 O -0.044658 8.234652 -0.040875 0.002946 -0.000046 0.003098 9 O -0.044657 -0.040875 8.234548 0.003094 0.000092 0.002963 10 C -0.000760 0.002946 0.003094 4.882451 0.368948 0.551361 11 H 0.001127 -0.000046 0.000092 0.368948 0.612718 -0.050675 12 C -0.000766 0.003098 0.002963 0.551361 -0.050675 4.882818 13 H 0.001127 0.000096 -0.000046 -0.050661 -0.007234 0.368954 14 C 0.001405 -0.032998 -0.000169 -0.040471 0.005936 0.527922 15 H -0.000006 0.001672 -0.000020 0.006848 -0.000140 -0.036893 16 C 0.001401 -0.000164 -0.032948 0.528060 -0.050519 -0.040499 17 H -0.000006 -0.000020 0.001669 -0.036895 -0.007365 0.006848 18 C -0.000039 0.000256 0.000863 -0.024943 0.005177 -0.029310 19 C -0.000039 0.000868 0.000257 -0.029296 -0.000132 -0.024935 20 H -0.000003 -0.000005 0.000186 0.004049 -0.000175 0.000771 21 H 0.000002 -0.000001 -0.000042 -0.006291 -0.000024 0.002365 22 H 0.000002 -0.000042 -0.000001 0.002368 0.000005 -0.006295 23 H -0.000003 0.000186 -0.000005 0.000770 0.000015 0.004052 13 14 15 16 17 18 1 C -0.000235 0.000364 -0.000118 0.000365 -0.000118 -0.000034 2 C 0.000523 -0.012659 0.001641 0.159044 -0.014481 -0.025096 3 C 0.000656 0.159177 -0.014515 -0.012629 0.001635 -0.012973 4 H -0.000005 -0.000134 0.000001 -0.000134 0.000001 0.000005 5 H 0.000013 0.002270 -0.000062 -0.034820 -0.000542 -0.002551 6 H -0.000176 -0.034871 -0.000549 0.002268 -0.000062 0.000140 7 H 0.001127 0.001405 -0.000006 0.001401 -0.000006 -0.000039 8 O 0.000096 -0.032998 0.001672 -0.000164 -0.000020 0.000256 9 O -0.000046 -0.000169 -0.000020 -0.032948 0.001669 0.000863 10 C -0.050661 -0.040471 0.006848 0.528060 -0.036895 -0.024943 11 H -0.007234 0.005936 -0.000140 -0.050519 -0.007365 0.005177 12 C 0.368954 0.527922 -0.036893 -0.040499 0.006848 -0.029310 13 H 0.612693 -0.050515 -0.007364 0.005936 -0.000140 -0.000131 14 C -0.050515 5.034272 0.361976 -0.023543 0.000278 -0.038499 15 H -0.007364 0.361976 0.607347 0.000279 -0.000004 0.005493 16 C 0.005936 -0.023543 0.000279 5.034133 0.361983 0.365951 17 H -0.000140 0.000278 -0.000004 0.361983 0.607351 -0.051174 18 C -0.000131 -0.038499 0.005493 0.365951 -0.051174 5.085992 19 C 0.005176 0.365850 -0.051157 -0.038525 0.005494 0.334337 20 H 0.000015 0.002017 -0.000179 -0.039158 -0.001367 0.359015 21 H 0.000005 0.002076 -0.000119 -0.033038 -0.000896 0.363300 22 H -0.000024 -0.033013 -0.000898 0.002069 -0.000119 -0.035434 23 H -0.000175 -0.039157 -0.001365 0.002022 -0.000179 -0.030678 19 20 21 22 23 1 C -0.000034 -0.000011 0.000001 0.000001 -0.000011 2 C -0.012995 -0.006430 0.002908 0.000493 0.000642 3 C -0.025193 0.000641 0.000493 0.002912 -0.006421 4 H 0.000005 0.000000 0.000000 0.000000 0.000000 5 H 0.000144 0.008629 -0.000344 0.000025 -0.000586 6 H -0.002547 -0.000586 0.000025 -0.000344 0.008628 7 H -0.000039 -0.000003 0.000002 0.000002 -0.000003 8 O 0.000868 -0.000005 -0.000001 -0.000042 0.000186 9 O 0.000257 0.000186 -0.000042 -0.000001 -0.000005 10 C -0.029296 0.004049 -0.006291 0.002368 0.000770 11 H -0.000132 -0.000175 -0.000024 0.000005 0.000015 12 C -0.024935 0.000771 0.002365 -0.006295 0.004052 13 H 0.005176 0.000015 0.000005 -0.000024 -0.000175 14 C 0.365850 0.002017 0.002076 -0.033013 -0.039157 15 H -0.051157 -0.000179 -0.000119 -0.000898 -0.001365 16 C -0.038525 -0.039158 -0.033038 0.002069 0.002022 17 H 0.005494 -0.001367 -0.000896 -0.000119 -0.000179 18 C 0.334337 0.359015 0.363300 -0.035434 -0.030678 19 C 5.086171 -0.030670 -0.035450 0.363281 0.359008 20 H -0.030670 0.627270 -0.042688 0.004905 -0.012254 21 H -0.035450 -0.042688 0.608953 -0.011029 0.004905 22 H 0.363281 0.004905 -0.011029 0.608917 -0.042673 23 H 0.359008 -0.012254 0.004905 -0.042673 0.627252 Mulliken charges: 1 1 C 0.208130 2 C 0.087913 3 C 0.087780 4 H 0.149910 5 H 0.165592 6 H 0.165581 7 H 0.151126 8 O -0.495608 9 O -0.495549 10 C -0.105782 11 H 0.121510 12 C -0.105848 13 H 0.121509 14 C -0.157514 15 H 0.128130 16 C -0.157536 17 H 0.128108 18 C -0.269669 19 C -0.269619 20 H 0.126029 21 H 0.144889 22 H 0.144892 23 H 0.126026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.509165 2 C 0.253505 3 C 0.253362 8 O -0.495608 9 O -0.495549 10 C 0.015728 12 C 0.015661 14 C -0.029383 16 C -0.029428 18 C 0.001248 19 C 0.001299 APT charges: 1 1 C -0.524150 2 C -0.353675 3 C -0.353792 4 H 0.634366 5 H 0.483171 6 H 0.483256 7 H 0.304460 8 O -0.333083 9 O -0.332923 10 C -0.497319 11 H 0.489234 12 C -0.497446 13 H 0.489219 14 C -0.482217 15 H 0.466476 16 C -0.482110 17 H 0.466484 18 C -0.945926 19 C -0.945890 20 H 0.407761 21 H 0.558169 22 H 0.558103 23 H 0.407832 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.414676 2 C 0.129496 3 C 0.129464 8 O -0.333083 9 O -0.332923 10 C -0.008085 12 C -0.008227 14 C -0.015740 16 C -0.015627 18 C 0.020004 19 C 0.020045 Electronic spatial extent (au): = 1410.9168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4377 Y= 0.0000 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2824 ZZ= -62.7800 XY= -0.0019 XZ= 3.8731 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7199 ZZ= 1.7825 XY= -0.0019 XZ= 3.8731 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3747 YYY= 0.0023 ZZZ= -3.1482 XYY= -4.3863 XXY= -0.0065 XXZ= 2.3014 XZZ= 9.8003 YZZ= -0.0032 YYZ= -2.9602 XYZ= -0.0056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7300 YYYY= -455.1765 ZZZZ= -374.2016 XXXY= -0.0251 XXXZ= 9.5887 YYYX= 0.0063 YYYZ= -0.0021 ZZZX= 10.5885 ZZZY= 0.0026 XXYY= -266.3868 XXZZ= -239.5923 YYZZ= -133.2992 XXYZ= -0.0012 YYXZ= 2.6227 ZZXY= 0.0009 N-N= 6.586017523604D+02 E-N=-2.482272589654D+03 KE= 4.957891774116D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163921 29.027137 2 O -19.163888 29.027142 3 O -10.286458 15.889738 4 O -10.242682 15.882572 5 O -10.242146 15.893708 6 O -10.187138 15.884574 7 O -10.187118 15.886408 8 O -10.186833 15.885238 9 O -10.186668 15.891351 10 O -10.168970 15.876893 11 O -10.168461 15.886269 12 O -1.082302 2.281186 13 O -0.993387 2.765546 14 O -0.837187 1.387762 15 O -0.757768 1.701626 16 O -0.738125 1.479136 17 O -0.733939 1.508618 18 O -0.638596 1.878900 19 O -0.608261 1.658199 20 O -0.605050 1.474466 21 O -0.588935 1.404252 22 O -0.528070 1.220369 23 O -0.500991 1.094764 24 O -0.491873 1.131486 25 O -0.473676 1.379849 26 O -0.455840 1.073731 27 O -0.443110 1.579160 28 O -0.425377 1.499283 29 O -0.410443 1.463092 30 O -0.399146 1.225080 31 O -0.392706 1.412784 32 O -0.383717 1.619088 33 O -0.360423 1.478033 34 O -0.355806 1.406777 35 O -0.342288 2.176058 36 O -0.331821 1.831795 37 O -0.323120 1.599415 38 O -0.319419 1.390294 39 O -0.273357 1.543122 40 O -0.198839 1.477049 41 O -0.186871 1.722637 42 V 0.005927 1.530680 43 V 0.019100 1.559247 44 V 0.078061 0.905419 45 V 0.101093 1.301809 46 V 0.106975 1.765902 47 V 0.113312 0.960024 48 V 0.129689 1.412792 49 V 0.136533 1.020783 50 V 0.141432 1.650652 51 V 0.145591 1.326940 52 V 0.165784 1.506787 53 V 0.171161 1.266012 54 V 0.177468 2.081792 55 V 0.186039 1.325447 56 V 0.193996 1.257333 57 V 0.201061 1.189933 58 V 0.204916 1.857712 59 V 0.242637 1.294915 60 V 0.243548 1.344109 61 V 0.246199 1.479853 62 V 0.309025 1.659809 63 V 0.313262 1.479078 64 V 0.327755 1.969976 65 V 0.360821 2.360488 66 V 0.434719 1.985403 67 V 0.467520 1.773597 68 V 0.477456 1.914362 69 V 0.497646 1.773086 70 V 0.506204 2.037281 71 V 0.524939 2.185325 72 V 0.535787 2.539185 73 V 0.537508 1.838503 74 V 0.567293 1.920454 75 V 0.568558 2.043468 76 V 0.577408 1.970584 77 V 0.583394 2.334088 78 V 0.604431 2.045871 79 V 0.641472 2.022216 80 V 0.652264 2.614782 81 V 0.659474 2.489239 82 V 0.688205 2.482621 83 V 0.702205 2.264526 84 V 0.726621 2.406891 85 V 0.744909 2.523388 86 V 0.774380 2.631571 87 V 0.775898 2.353546 88 V 0.801068 2.692993 89 V 0.816248 2.476492 90 V 0.837220 2.554423 91 V 0.837932 2.585347 92 V 0.848575 2.554993 93 V 0.848767 2.770377 94 V 0.863247 2.746176 95 V 0.864895 2.527262 96 V 0.880494 2.371424 97 V 0.884227 2.798422 98 V 0.892384 2.699335 99 V 0.893246 2.452206 100 V 0.907817 2.747394 101 V 0.938220 2.572056 102 V 0.944826 2.524550 103 V 0.954400 2.755093 104 V 0.962558 2.530002 105 V 0.982524 2.441687 106 V 1.029857 2.690017 107 V 1.064452 2.450843 108 V 1.086248 2.994029 109 V 1.122042 2.877279 110 V 1.144913 2.503327 111 V 1.147202 2.553985 112 V 1.196572 2.585891 113 V 1.224693 2.451467 114 V 1.231760 2.876740 115 V 1.245483 2.478469 116 V 1.297421 2.511382 117 V 1.344867 2.607428 118 V 1.374649 3.124145 119 V 1.431262 2.578124 120 V 1.440123 2.656742 121 V 1.463567 2.576158 122 V 1.476334 2.705562 123 V 1.480440 2.654443 124 V 1.543887 2.793712 125 V 1.580734 2.915862 126 V 1.633085 2.802608 127 V 1.652805 2.866649 128 V 1.657494 2.802605 129 V 1.710545 2.860732 130 V 1.726727 2.975184 131 V 1.756306 2.871150 132 V 1.763781 3.101075 133 V 1.787085 3.000156 134 V 1.854116 3.079395 135 V 1.867169 3.244046 136 V 1.890522 3.359335 137 V 1.904255 3.244883 138 V 1.937034 3.850784 139 V 1.971094 3.351417 140 V 1.985224 3.390123 141 V 1.994323 3.626890 142 V 2.016976 3.348537 143 V 2.027831 3.710396 144 V 2.029063 3.573707 145 V 2.070519 3.515224 146 V 2.094948 3.415745 147 V 2.120206 3.509884 148 V 2.152123 3.660094 149 V 2.172406 3.668694 150 V 2.198732 3.524783 151 V 2.241579 3.550201 152 V 2.248874 3.642923 153 V 2.288180 3.667019 154 V 2.297461 3.636210 155 V 2.319312 3.622381 156 V 2.328100 3.671584 157 V 2.367120 3.732837 158 V 2.406995 3.698372 159 V 2.410524 3.830536 160 V 2.447956 3.862675 161 V 2.458531 3.838785 162 V 2.462215 3.861167 163 V 2.515054 3.921194 164 V 2.548446 4.010617 165 V 2.594687 4.321082 166 V 2.632892 4.380282 167 V 2.658512 4.255522 168 V 2.685541 4.264789 169 V 2.695462 4.394552 170 V 2.700906 4.328856 171 V 2.735176 4.248741 172 V 2.755508 4.280788 173 V 2.839758 4.447454 174 V 2.853373 4.627069 175 V 2.869584 4.634583 176 V 2.939297 4.756065 177 V 3.125333 4.954223 178 V 3.132963 4.821464 179 V 4.016004 10.859628 180 V 4.118454 10.602747 181 V 4.151364 10.153195 182 V 4.247200 10.260376 183 V 4.287179 10.375017 184 V 4.389980 10.568825 185 V 4.421293 10.507510 186 V 4.464739 10.424825 187 V 4.521893 10.546733 188 V 4.645705 10.712730 189 V 4.892689 11.636591 Total kinetic energy from orbitals= 4.957891774116D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.806 0.016 173.588 -16.432 0.017 165.685 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 -0.022883614 0.000013292 -0.021286523 2 6 0.004293805 -0.014656107 0.020485500 3 6 0.004287417 0.014645985 0.020485160 4 1 0.000565401 -0.000003775 0.007630330 5 1 0.000363288 0.003914528 -0.011784907 6 1 0.000360378 -0.003918809 -0.011765129 7 1 0.008498099 -0.000001341 -0.002826560 8 8 0.003988709 -0.018079155 -0.000481106 9 8 0.003994121 0.018073795 -0.000462006 10 6 -0.004944983 0.015276648 0.013707860 11 1 0.001474531 -0.000388393 -0.000142365 12 6 -0.004976469 -0.015264592 0.013694403 13 1 0.001480586 0.000387968 -0.000138259 14 6 0.011007924 -0.001641927 -0.018263585 15 1 -0.001653978 0.000147009 0.003613106 16 6 0.011015440 0.001649846 -0.018273335 17 1 -0.001651758 -0.000164648 0.003614362 18 6 -0.014050575 -0.008913707 -0.000107399 19 6 -0.014049724 0.008926457 -0.000086233 20 1 0.000765202 -0.000224265 0.004950536 21 1 0.005672327 0.002515348 -0.003754885 22 1 0.005674313 -0.002514308 -0.003757499 23 1 0.000769561 0.000220150 0.004948535 ------------------------------------------------------------------- Cartesian Forces: Max 0.022883614 RMS 0.009299591 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015476788 RMS 0.003591763 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 0.00022 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07205 0.07277 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09585 0.10108 0.10658 0.10979 0.11817 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23562 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31515 0.31911 Eigenvalues --- 0.32176 0.32741 0.33970 0.35269 0.35275 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39132 Eigenvalues --- 0.41546 0.41729 0.43887 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.55207 -0.55168 -0.18634 0.18632 0.14239 D17 R5 D52 D49 D55 1 -0.14229 0.13193 0.12185 -0.12180 0.12043 RFO step: Lambda0=4.222893740D-03 Lambda=-1.19707381D-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)= 0.03929342 RMS(Int)= 0.00049656 Iteration 2 RMS(Cart)= 0.00048862 RMS(Int)= 0.00016075 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R2 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R3 2.74585 -0.01548 0.00000 -0.04366 -0.04346 2.70239 R4 2.74593 -0.01548 0.00000 -0.04369 -0.04348 2.70245 R5 2.64436 0.00248 0.00000 -0.02289 -0.02274 2.62163 R6 2.02807 0.00531 0.00000 0.00889 0.00889 2.03696 R7 2.66717 -0.00893 0.00000 -0.03074 -0.03082 2.63635 R8 4.04884 0.00083 0.00000 0.18341 0.18353 4.23237 R9 2.02816 0.00529 0.00000 0.00884 0.00884 2.03701 R10 2.66737 -0.00893 0.00000 -0.03080 -0.03088 2.63649 R11 4.04671 0.00083 0.00000 0.18381 0.18393 4.23064 R12 2.05228 0.00071 0.00000 0.00191 0.00191 2.05420 R13 2.66067 -0.01158 0.00000 0.00277 0.00248 2.66315 R14 2.62352 0.01193 0.00000 -0.00447 -0.00461 2.61890 R15 2.05226 0.00072 0.00000 0.00193 0.00193 2.05418 R16 2.62365 0.01191 0.00000 -0.00454 -0.00467 2.61898 R17 2.05836 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R18 2.85372 0.00361 0.00000 0.00561 0.00557 2.85929 R19 2.05831 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R20 2.85363 0.00361 0.00000 0.00566 0.00561 2.85924 R21 2.91503 0.00339 0.00000 0.01877 0.01866 2.93369 R22 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R23 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R24 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R25 2.08944 -0.00451 0.00000 -0.01015 -0.01015 2.07929 A1 2.03079 -0.00764 0.00000 -0.07377 -0.07369 1.95710 A2 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A3 1.88612 0.00076 0.00000 0.01878 0.01839 1.90451 A4 1.89744 0.00171 0.00000 0.01534 0.01503 1.91248 A5 1.89737 0.00171 0.00000 0.01535 0.01504 1.91241 A6 1.85873 0.00364 0.00000 0.01216 0.01206 1.87079 A7 2.29974 -0.00319 0.00000 -0.03818 -0.03826 2.26148 A8 1.90626 -0.00306 0.00000 -0.00137 -0.00145 1.90481 A9 1.88238 -0.00062 0.00000 -0.00884 -0.00863 1.87376 A10 1.94735 0.00303 0.00000 0.03837 0.03849 1.98584 A11 1.53279 0.00226 0.00000 0.00140 0.00057 1.53336 A12 1.77887 0.00558 0.00000 0.01673 0.01664 1.79551 A13 2.29937 -0.00320 0.00000 -0.03808 -0.03816 2.26121 A14 1.90614 -0.00307 0.00000 -0.00136 -0.00144 1.90470 A15 1.88271 -0.00061 0.00000 -0.00885 -0.00864 1.87407 A16 1.94721 0.00302 0.00000 0.03838 0.03851 1.98572 A17 1.53350 0.00226 0.00000 0.00122 0.00039 1.53389 A18 1.77893 0.00558 0.00000 0.01669 0.01661 1.79554 A19 1.86977 0.00120 0.00000 -0.00280 -0.00281 1.86697 A20 1.86978 0.00119 0.00000 -0.00282 -0.00282 1.86696 A21 2.09693 0.00015 0.00000 -0.00214 -0.00226 2.09467 A22 2.10992 -0.00012 0.00000 -0.00753 -0.00761 2.10231 A23 2.06026 -0.00029 0.00000 0.00497 0.00481 2.06507 A24 2.09698 0.00015 0.00000 -0.00217 -0.00228 2.09469 A25 2.06019 -0.00030 0.00000 0.00497 0.00481 2.06500 A26 2.10993 -0.00011 0.00000 -0.00751 -0.00759 2.10234 A27 1.70259 0.00252 0.00000 0.00312 0.00314 1.70573 A28 1.71216 0.00002 0.00000 0.00309 0.00327 1.71543 A29 1.66256 0.00102 0.00000 -0.01272 -0.01289 1.64968 A30 2.09651 -0.00077 0.00000 -0.00752 -0.00766 2.08885 A31 2.09435 0.00006 0.00000 0.00590 0.00605 2.10040 A32 2.01602 -0.00079 0.00000 0.00428 0.00427 2.02029 A33 1.70213 0.00252 0.00000 0.00321 0.00322 1.70535 A34 1.71220 0.00001 0.00000 0.00313 0.00332 1.71552 A35 1.66216 0.00102 0.00000 -0.01264 -0.01281 1.64935 A36 2.09662 -0.00076 0.00000 -0.00755 -0.00770 2.08892 A37 2.09454 0.00006 0.00000 0.00585 0.00600 2.10054 A38 2.01606 -0.00078 0.00000 0.00428 0.00426 2.02033 A39 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A40 1.93896 -0.00149 0.00000 -0.00835 -0.00828 1.93068 A41 1.87872 0.00170 0.00000 0.00321 0.00327 1.88199 A42 1.92718 0.00171 0.00000 0.00917 0.00915 1.93634 A43 1.90601 0.00023 0.00000 -0.00330 -0.00316 1.90285 A44 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83794 A45 1.96886 -0.00150 0.00000 -0.00029 -0.00050 1.96837 A46 1.87870 0.00169 0.00000 0.00319 0.00325 1.88195 A47 1.93898 -0.00149 0.00000 -0.00835 -0.00828 1.93070 A48 1.90600 0.00023 0.00000 -0.00329 -0.00315 1.90286 A49 1.92718 0.00171 0.00000 0.00915 0.00914 1.93632 A50 1.83858 -0.00054 0.00000 -0.00058 -0.00061 1.83797 D1 2.17556 0.00393 0.00000 0.01701 0.01728 2.19285 D2 -1.88888 -0.00396 0.00000 -0.05224 -0.05246 -1.94134 D3 0.15270 0.00084 0.00000 -0.02008 -0.02009 0.13261 D4 -2.17541 -0.00393 0.00000 -0.01703 -0.01731 -2.19271 D5 1.88909 0.00396 0.00000 0.05221 0.05243 1.94152 D6 -0.15254 -0.00084 0.00000 0.02006 0.02006 -0.13248 D7 -0.00105 0.00000 0.00000 0.00026 0.00026 -0.00079 D8 -2.55584 0.00564 0.00000 -0.01327 -0.01299 -2.56883 D9 1.80720 0.00092 0.00000 -0.02764 -0.02731 1.77989 D10 2.55507 -0.00564 0.00000 0.01348 0.01320 2.56827 D11 0.00028 0.00000 0.00000 -0.00004 -0.00004 0.00023 D12 -1.91987 -0.00472 0.00000 -0.01442 -0.01437 -1.93424 D13 -1.80814 -0.00091 0.00000 0.02790 0.02757 -1.78057 D14 1.92025 0.00473 0.00000 0.01437 0.01432 1.93457 D15 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D16 0.09626 0.00019 0.00000 -0.01343 -0.01333 0.08293 D17 2.77866 -0.00602 0.00000 -0.02793 -0.02802 2.75065 D18 -1.89199 -0.00058 0.00000 -0.01088 -0.01096 -1.90295 D19 -0.99940 0.00063 0.00000 0.00379 0.00368 -0.99572 D20 -3.12902 0.00079 0.00000 0.01007 0.01005 -3.11897 D21 1.11671 0.00138 0.00000 0.00774 0.00775 1.12445 D22 2.95421 0.00332 0.00000 0.04672 0.04666 3.00087 D23 0.82458 0.00347 0.00000 0.05299 0.05304 0.87762 D24 -1.21287 0.00406 0.00000 0.05066 0.05073 -1.16215 D25 1.00648 -0.00050 0.00000 0.00646 0.00622 1.01270 D26 -1.12314 -0.00034 0.00000 0.01274 0.01259 -1.11055 D27 3.12258 0.00025 0.00000 0.01041 0.01029 3.13287 D28 -0.09670 -0.00019 0.00000 0.01350 0.01340 -0.08330 D29 -2.77798 0.00602 0.00000 0.02778 0.02786 -2.75012 D30 1.89189 0.00059 0.00000 0.01092 0.01100 1.90289 D31 0.99924 -0.00063 0.00000 -0.00378 -0.00367 0.99557 D32 3.12886 -0.00079 0.00000 -0.01005 -0.01004 3.11882 D33 -1.11685 -0.00138 0.00000 -0.00774 -0.00775 -1.12459 D34 -2.95440 -0.00331 0.00000 -0.04669 -0.04664 -3.00103 D35 -0.82478 -0.00347 0.00000 -0.05296 -0.05301 -0.87778 D36 1.21270 -0.00406 0.00000 -0.05065 -0.05072 1.16199 D37 -1.00666 0.00050 0.00000 -0.00644 -0.00621 -1.01287 D38 1.12296 0.00034 0.00000 -0.01272 -0.01257 1.11038 D39 -3.12275 -0.00025 0.00000 -0.01040 -0.01028 -3.13303 D40 -0.00012 0.00000 0.00000 0.00007 0.00007 -0.00005 D41 2.95141 -0.00154 0.00000 -0.02822 -0.02835 2.92306 D42 -2.95173 0.00154 0.00000 0.02833 0.02846 -2.92327 D43 -0.00020 0.00000 0.00000 0.00004 0.00004 -0.00017 D44 -1.81404 0.00074 0.00000 0.03449 0.03434 -1.77971 D45 0.00017 0.00214 0.00000 0.03813 0.03812 0.03829 D46 2.71476 -0.00202 0.00000 0.04603 0.04605 2.76080 D47 1.13609 -0.00078 0.00000 0.00664 0.00644 1.14253 D48 2.95030 0.00061 0.00000 0.01027 0.01022 2.96052 D49 -0.61830 -0.00354 0.00000 0.01818 0.01815 -0.60015 D50 -1.13633 0.00079 0.00000 -0.00657 -0.00637 -1.14270 D51 -2.95075 -0.00061 0.00000 -0.01010 -0.01006 -2.96081 D52 0.61877 0.00355 0.00000 -0.01824 -0.01821 0.60057 D53 1.81372 -0.00074 0.00000 -0.03446 -0.03430 1.77942 D54 -0.00070 -0.00214 0.00000 -0.03799 -0.03799 -0.03869 D55 -2.71436 0.00202 0.00000 -0.04613 -0.04614 -2.76050 D56 1.18886 0.00059 0.00000 0.01615 0.01594 1.20480 D57 -2.99043 0.00109 0.00000 0.01402 0.01391 -2.97652 D58 -0.98588 0.00062 0.00000 0.01074 0.01066 -0.97522 D59 -0.58892 -0.00301 0.00000 0.01896 0.01888 -0.57004 D60 1.51498 -0.00251 0.00000 0.01683 0.01684 1.53182 D61 -2.76365 -0.00297 0.00000 0.01355 0.01359 -2.75006 D62 2.96171 0.00097 0.00000 0.01400 0.01388 2.97559 D63 -1.21758 0.00147 0.00000 0.01188 0.01185 -1.20573 D64 0.78697 0.00101 0.00000 0.00860 0.00859 0.79556 D65 -1.18878 -0.00059 0.00000 -0.01622 -0.01602 -1.20480 D66 0.98596 -0.00062 0.00000 -0.01081 -0.01073 0.97523 D67 2.99047 -0.00109 0.00000 -0.01409 -0.01397 2.97650 D68 0.58825 0.00300 0.00000 -0.01890 -0.01882 0.56942 D69 2.76298 0.00297 0.00000 -0.01349 -0.01353 2.74945 D70 -1.51569 0.00251 0.00000 -0.01677 -0.01677 -1.53246 D71 -2.96148 -0.00097 0.00000 -0.01416 -0.01405 -2.97553 D72 -0.78674 -0.00101 0.00000 -0.00875 -0.00875 -0.79550 D73 1.21777 -0.00147 0.00000 -0.01203 -0.01200 1.20577 D74 0.00038 0.00000 0.00000 -0.00004 -0.00004 0.00034 D75 -2.08783 -0.00132 0.00000 -0.00163 -0.00167 -2.08950 D76 2.18155 -0.00176 0.00000 -0.00418 -0.00425 2.17730 D77 -2.18078 0.00176 0.00000 0.00411 0.00418 -2.17660 D78 2.01419 0.00044 0.00000 0.00252 0.00255 2.01674 D79 0.00039 0.00000 0.00000 -0.00004 -0.00004 0.00036 D80 2.08863 0.00132 0.00000 0.00156 0.00160 2.09023 D81 0.00042 0.00000 0.00000 -0.00003 -0.00003 0.00039 D82 -2.01338 -0.00044 0.00000 -0.00258 -0.00261 -2.01599 Item Value Threshold Converged? Maximum Force 0.015477 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190813 0.001800 NO RMS Displacement 0.039249 0.001200 NO Predicted change in Energy=-4.001896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.441769 -0.000379 0.278580 2 6 0 0.672430 -0.693381 -0.964452 3 6 0 0.672457 0.693924 -0.963839 4 1 0 3.493596 -0.000410 -0.037793 5 1 0 0.319738 -1.379740 -1.717059 6 1 0 0.320300 1.380755 -1.716298 7 1 0 2.338682 -0.000791 1.370553 8 8 0 1.789485 1.150840 -0.263858 9 8 0 1.789178 -1.151078 -0.264679 10 6 0 -0.657027 -0.705167 1.485425 11 1 0 -0.180354 -1.249355 2.296773 12 6 0 -0.656570 0.704113 1.485875 13 1 0 -0.179595 1.247494 2.297577 14 6 0 -1.031707 1.361977 0.325177 15 1 0 -0.879759 2.436907 0.241525 16 6 0 -1.032754 -1.362121 0.324451 17 1 0 -0.881278 -2.437045 0.239990 18 6 0 -2.098662 -0.775655 -0.575110 19 6 0 -2.098251 0.776785 -0.574498 20 1 0 -2.001422 -1.168588 -1.598262 21 1 0 -3.077207 -1.134790 -0.217333 22 1 0 -3.076458 1.136163 -0.216054 23 1 0 -2.001166 1.170456 -1.597377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.270670 0.000000 3 C 2.270711 1.387305 0.000000 4 H 1.098377 3.049243 3.049342 0.000000 5 H 3.223078 1.077913 2.234241 3.846539 0.000000 6 H 3.222996 2.234124 1.077937 3.846402 2.760495 7 H 1.096828 2.950988 2.950986 1.821336 3.938399 8 O 1.430042 2.267112 1.395169 2.068931 3.267382 9 O 1.430075 1.395097 2.267139 2.068950 2.078689 10 C 3.399373 2.787380 3.118312 4.477113 3.415409 11 H 3.536746 3.416422 3.890399 4.528572 4.046967 12 C 3.399055 3.118226 2.787026 4.476806 3.943907 13 H 3.536253 3.890215 3.416030 4.528084 4.823794 14 C 3.731383 2.965084 2.238756 4.739853 3.676159 15 H 4.119986 3.696265 2.626836 5.014455 4.454395 16 C 3.732125 2.239673 2.965595 4.740604 2.448940 17 H 4.120858 2.627747 3.696791 5.015364 2.527919 18 C 4.684587 2.799519 3.160676 5.671249 2.741829 19 C 4.684390 3.160716 2.799156 5.671052 3.435508 20 H 4.962781 2.788730 3.319800 5.830516 2.333770 21 H 5.656139 3.848740 4.238094 6.670420 3.721346 22 H 5.655725 4.238100 3.848262 6.670022 4.485190 23 H 4.962837 3.320030 2.788676 5.830578 3.450278 6 7 8 9 10 6 H 0.000000 7 H 3.938425 0.000000 8 O 2.078689 2.073445 0.000000 9 O 3.267259 2.073427 2.301918 0.000000 10 C 3.944271 3.079547 3.534144 3.040660 0.000000 11 H 4.824197 2.960124 4.024678 3.232607 1.087034 12 C 3.415557 3.079241 3.040447 3.533816 1.409281 13 H 4.047079 2.959612 3.232269 4.024223 2.168045 14 C 2.448652 3.782786 2.889751 3.823711 2.399927 15 H 2.527582 4.192307 3.005702 4.500344 3.386669 16 C 3.676790 3.783402 3.824410 2.890487 1.385864 17 H 4.454936 4.193048 4.501084 3.006616 2.144946 18 C 3.435665 4.906734 4.350396 3.918240 2.515767 19 C 2.741875 4.906549 3.918023 4.350258 2.918320 20 H 3.450142 5.386475 4.640189 4.018382 3.395773 21 H 4.485300 5.756664 5.376891 4.866642 2.990189 22 H 3.721361 5.756191 4.866200 5.376639 3.484132 23 H 2.334003 5.386531 4.018419 4.640292 3.850759 11 12 13 14 15 11 H 0.000000 12 C 2.168035 0.000000 13 H 2.496849 1.087028 0.000000 14 C 3.380983 1.385905 2.151642 0.000000 15 H 4.278053 2.144946 2.476344 1.088833 0.000000 16 C 2.151594 2.399947 3.381006 2.724099 3.803012 17 H 2.476340 3.386679 4.278066 3.802954 4.873952 18 C 3.485973 2.918390 4.003534 2.553113 3.531738 19 C 4.003470 2.515722 3.485918 1.513070 2.215089 20 H 4.300477 3.850653 4.932957 3.323210 4.200302 21 H 3.837396 3.484531 4.516216 3.272955 4.218571 22 H 4.515796 2.989831 3.836998 2.127189 2.593608 23 H 4.933077 3.395858 4.300549 2.161653 2.498602 16 17 18 19 20 16 C 0.000000 17 H 1.088825 0.000000 18 C 1.513047 2.215091 0.000000 19 C 2.553099 3.531730 1.552441 0.000000 20 H 2.161618 2.498574 1.100314 2.200442 0.000000 21 H 2.127204 2.593668 1.102058 2.177163 1.750834 22 H 3.272659 4.218366 2.177167 1.102055 2.894491 23 H 3.323431 4.200492 2.200429 1.100311 2.339045 21 22 23 21 H 0.000000 22 H 2.270953 0.000000 23 H 2.894226 1.750852 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431628 -0.000254 0.347966 2 6 0 0.698737 -0.693439 -0.945296 3 6 0 0.698695 0.693866 -0.944809 4 1 0 3.492105 -0.000272 0.061926 5 1 0 0.367826 -1.379880 -1.707657 6 1 0 0.368264 1.380616 -1.707133 7 1 0 2.297228 -0.000572 1.436529 8 8 0 1.795146 1.150890 -0.213084 9 8 0 1.794947 -1.151028 -0.213702 10 6 0 -0.700518 -0.705056 1.465397 11 1 0 -0.247319 -1.249150 2.290149 12 6 0 -0.700127 0.704225 1.465731 13 1 0 -0.246675 1.247699 2.290745 14 6 0 -1.041804 1.361970 0.294680 15 1 0 -0.887557 2.436897 0.215327 16 6 0 -1.042730 -1.362129 0.294174 17 1 0 -0.888851 -2.437055 0.214196 18 6 0 -2.082389 -0.775787 -0.635677 19 6 0 -2.082053 0.776653 -0.635196 20 1 0 -1.955795 -1.168809 -1.655578 21 1 0 -3.070791 -1.134928 -0.306112 22 1 0 -3.070163 1.136025 -0.305021 23 1 0 -1.955651 1.170236 -1.654901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376595 1.0404401 0.9659676 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 653.9161027980 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000047 0.013844 -0.000017 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=164758057. 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) = -500.489121858 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 -0.005970565 0.000003961 -0.006587656 2 6 0.000429170 -0.006650336 0.006963968 3 6 0.000440216 0.006641982 0.006958665 4 1 0.000466807 -0.000001168 0.002492208 5 1 0.000163979 0.002437741 -0.004645113 6 1 0.000156403 -0.002437435 -0.004636627 7 1 0.002966395 -0.000000302 -0.000671735 8 8 0.001790730 -0.004435407 -0.000190719 9 8 0.001790201 0.004434624 -0.000187143 10 6 -0.002919573 0.004717231 0.004937672 11 1 0.000906165 -0.000057261 -0.000292596 12 6 -0.002928770 -0.004714742 0.004934685 13 1 0.000908785 0.000056913 -0.000292054 14 6 0.004614276 -0.000723124 -0.006807711 15 1 -0.000907541 0.000169918 0.001928662 16 6 0.004623992 0.000730507 -0.006815609 17 1 -0.000908589 -0.000175427 0.001930917 18 6 -0.004726487 -0.002879540 0.000218961 19 6 -0.004726812 0.002882656 0.000224657 20 1 0.000433352 -0.000034650 0.001383249 21 1 0.001481227 0.000605941 -0.001114318 22 1 0.001481623 -0.000606000 -0.001115293 23 1 0.000435014 0.000033917 0.001382928 ------------------------------------------------------------------- Cartesian Forces: Max 0.006963968 RMS 0.003212784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003896475 RMS 0.001175653 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 0.00022 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07203 0.07277 0.07504 Eigenvalues --- 0.07637 0.07910 0.08525 0.09236 0.09515 Eigenvalues --- 0.09550 0.10089 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25516 0.25893 0.26144 0.28657 Eigenvalues --- 0.29814 0.29991 0.30415 0.31515 0.31911 Eigenvalues --- 0.32138 0.32741 0.33970 0.35269 0.35275 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41543 0.41745 0.43867 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 -0.55921 -0.55886 0.17959 -0.17959 0.14576 D17 R5 D52 D49 D55 1 -0.14569 0.12718 0.11963 -0.11958 0.11608 RFO step: Lambda0=5.927557294D-04 Lambda=-2.37133403D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506346 RMS(Int)= 0.00048840 Iteration 2 RMS(Cart)= 0.00053767 RMS(Int)= 0.00009791 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R2 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07342 R3 2.70239 -0.00360 0.00000 -0.01186 -0.01182 2.69057 R4 2.70245 -0.00360 0.00000 -0.01194 -0.01189 2.69056 R5 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R6 2.03696 0.00164 0.00000 0.00462 0.00462 2.04158 R7 2.63635 -0.00147 0.00000 -0.01132 -0.01133 2.62502 R8 4.23237 0.00084 0.00000 0.10996 0.11000 4.34237 R9 2.03701 0.00163 0.00000 0.00457 0.00457 2.04158 R10 2.63649 -0.00146 0.00000 -0.01147 -0.01149 2.62500 R11 4.23064 0.00085 0.00000 0.11148 0.11151 4.34215 R12 2.05420 0.00021 0.00000 0.00080 0.00080 2.05500 R13 2.66315 -0.00349 0.00000 0.00357 0.00347 2.66662 R14 2.61890 0.00390 0.00000 -0.00445 -0.00450 2.61440 R15 2.05418 0.00021 0.00000 0.00081 0.00081 2.05500 R16 2.61898 0.00389 0.00000 -0.00455 -0.00460 2.61438 R17 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R18 2.85929 0.00122 0.00000 0.00295 0.00294 2.86223 R19 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R20 2.85924 0.00122 0.00000 0.00300 0.00299 2.86224 R21 2.93369 0.00109 0.00000 0.01024 0.01022 2.94391 R22 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R23 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R24 2.08258 -0.00188 0.00000 -0.00629 -0.00629 2.07630 R25 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 A1 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 A2 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A3 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A4 1.91248 0.00062 0.00000 0.00440 0.00444 1.91691 A5 1.91241 0.00062 0.00000 0.00447 0.00451 1.91692 A6 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A7 2.26148 -0.00151 0.00000 -0.03807 -0.03803 2.22345 A8 1.90481 -0.00104 0.00000 0.00222 0.00209 1.90690 A9 1.87376 -0.00034 0.00000 -0.00506 -0.00499 1.86877 A10 1.98584 0.00117 0.00000 0.02799 0.02792 2.01376 A11 1.53336 0.00095 0.00000 0.01053 0.01017 1.54353 A12 1.79551 0.00236 0.00000 0.01209 0.01209 1.80760 A13 2.26121 -0.00151 0.00000 -0.03778 -0.03774 2.22347 A14 1.90470 -0.00104 0.00000 0.00234 0.00221 1.90691 A15 1.87407 -0.00033 0.00000 -0.00537 -0.00530 1.86876 A16 1.98572 0.00117 0.00000 0.02810 0.02804 2.01376 A17 1.53389 0.00095 0.00000 0.01001 0.00964 1.54353 A18 1.79554 0.00236 0.00000 0.01199 0.01198 1.80752 A19 1.86697 0.00056 0.00000 -0.00232 -0.00278 1.86419 A20 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86420 A21 2.09467 0.00005 0.00000 -0.00330 -0.00349 2.09117 A22 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A23 2.06507 -0.00011 0.00000 0.00315 0.00309 2.06816 A24 2.09469 0.00005 0.00000 -0.00334 -0.00352 2.09117 A25 2.06500 -0.00011 0.00000 0.00322 0.00316 2.06815 A26 2.10234 -0.00008 0.00000 -0.00574 -0.00590 2.09644 A27 1.70573 0.00112 0.00000 0.00223 0.00226 1.70798 A28 1.71543 0.00007 0.00000 0.01325 0.01334 1.72877 A29 1.64968 0.00032 0.00000 -0.00926 -0.00934 1.64033 A30 2.08885 -0.00032 0.00000 -0.00966 -0.00976 2.07909 A31 2.10040 -0.00010 0.00000 0.00318 0.00324 2.10364 A32 2.02029 -0.00020 0.00000 0.00409 0.00413 2.02441 A33 1.70535 0.00112 0.00000 0.00255 0.00257 1.70792 A34 1.71552 0.00007 0.00000 0.01330 0.01339 1.72891 A35 1.64935 0.00032 0.00000 -0.00902 -0.00910 1.64025 A36 2.08892 -0.00032 0.00000 -0.00974 -0.00984 2.07908 A37 2.10054 -0.00011 0.00000 0.00307 0.00313 2.10367 A38 2.02033 -0.00020 0.00000 0.00404 0.00407 2.02440 A39 1.96837 -0.00044 0.00000 0.00027 0.00018 1.96855 A40 1.93068 -0.00058 0.00000 -0.00582 -0.00579 1.92489 A41 1.88199 0.00060 0.00000 0.00302 0.00304 1.88503 A42 1.93634 0.00054 0.00000 0.00174 0.00175 1.93808 A43 1.90285 0.00005 0.00000 0.00065 0.00069 1.90354 A44 1.83794 -0.00014 0.00000 0.00030 0.00029 1.83822 A45 1.96837 -0.00044 0.00000 0.00028 0.00020 1.96856 A46 1.88195 0.00060 0.00000 0.00303 0.00305 1.88500 A47 1.93070 -0.00058 0.00000 -0.00581 -0.00578 1.92492 A48 1.90286 0.00005 0.00000 0.00064 0.00067 1.90353 A49 1.93632 0.00054 0.00000 0.00175 0.00175 1.93807 A50 1.83797 -0.00014 0.00000 0.00027 0.00026 1.83823 D1 2.19285 0.00124 0.00000 -0.02882 -0.02878 2.16406 D2 -1.94134 -0.00148 0.00000 -0.06297 -0.06295 -2.00428 D3 0.13261 0.00015 0.00000 -0.05052 -0.05052 0.08210 D4 -2.19271 -0.00124 0.00000 0.02868 0.02864 -2.16407 D5 1.94152 0.00148 0.00000 0.06277 0.06276 2.00427 D6 -0.13248 -0.00015 0.00000 0.05038 0.05037 -0.08210 D7 -0.00079 0.00000 0.00000 0.00087 0.00086 0.00007 D8 -2.56883 0.00234 0.00000 0.00346 0.00347 -2.56536 D9 1.77989 0.00026 0.00000 -0.00887 -0.00882 1.77107 D10 2.56827 -0.00234 0.00000 -0.00283 -0.00285 2.56542 D11 0.00023 0.00000 0.00000 -0.00024 -0.00025 -0.00001 D12 -1.93424 -0.00208 0.00000 -0.01257 -0.01253 -1.94677 D13 -1.78057 -0.00026 0.00000 0.00971 0.00965 -1.77092 D14 1.93457 0.00208 0.00000 0.01230 0.01226 1.94683 D15 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D16 0.08293 0.00001 0.00000 -0.03172 -0.03162 0.05132 D17 2.75065 -0.00276 0.00000 -0.05713 -0.05741 2.69324 D18 -1.90295 -0.00032 0.00000 -0.03268 -0.03266 -1.93560 D19 -0.99572 0.00028 0.00000 0.00275 0.00271 -0.99300 D20 -3.11897 0.00031 0.00000 0.00893 0.00891 -3.11006 D21 1.12445 0.00043 0.00000 0.00448 0.00449 1.12894 D22 3.00087 0.00161 0.00000 0.04063 0.04063 3.04150 D23 0.87762 0.00164 0.00000 0.04681 0.04682 0.92444 D24 -1.16215 0.00176 0.00000 0.04236 0.04240 -1.11974 D25 1.01270 0.00004 0.00000 0.00869 0.00851 1.02121 D26 -1.11055 0.00007 0.00000 0.01487 0.01471 -1.09584 D27 3.13287 0.00019 0.00000 0.01041 0.01029 -3.14003 D28 -0.08330 -0.00001 0.00000 0.03211 0.03201 -0.05130 D29 -2.75012 0.00275 0.00000 0.05658 0.05682 -2.69330 D30 1.90289 0.00032 0.00000 0.03272 0.03269 1.93559 D31 0.99557 -0.00027 0.00000 -0.00271 -0.00268 0.99289 D32 3.11882 -0.00030 0.00000 -0.00890 -0.00888 3.10994 D33 -1.12459 -0.00043 0.00000 -0.00444 -0.00445 -1.12905 D34 -3.00103 -0.00161 0.00000 -0.04056 -0.04055 -3.04159 D35 -0.87778 -0.00164 0.00000 -0.04674 -0.04675 -0.92454 D36 1.16199 -0.00176 0.00000 -0.04228 -0.04233 1.11966 D37 -1.01287 -0.00004 0.00000 -0.00861 -0.00844 -1.02131 D38 1.11038 -0.00007 0.00000 -0.01480 -0.01464 1.09574 D39 -3.13303 -0.00019 0.00000 -0.01034 -0.01022 3.13994 D40 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00004 D41 2.92306 -0.00073 0.00000 -0.03044 -0.03050 2.89256 D42 -2.92327 0.00073 0.00000 0.03073 0.03079 -2.89249 D43 -0.00017 0.00000 0.00000 0.00020 0.00020 0.00003 D44 -1.77971 0.00043 0.00000 0.03395 0.03389 -1.74582 D45 0.03829 0.00112 0.00000 0.04854 0.04849 0.08678 D46 2.76080 -0.00062 0.00000 0.04232 0.04233 2.80313 D47 1.14253 -0.00029 0.00000 0.00349 0.00341 1.14594 D48 2.96052 0.00040 0.00000 0.01808 0.01801 2.97853 D49 -0.60015 -0.00134 0.00000 0.01186 0.01185 -0.58830 D50 -1.14270 0.00029 0.00000 -0.00342 -0.00334 -1.14603 D51 -2.96081 -0.00040 0.00000 -0.01777 -0.01770 -2.97851 D52 0.60057 0.00134 0.00000 -0.01224 -0.01223 0.58834 D53 1.77942 -0.00043 0.00000 -0.03376 -0.03370 1.74571 D54 -0.03869 -0.00112 0.00000 -0.04812 -0.04807 -0.08676 D55 -2.76050 0.00062 0.00000 -0.04259 -0.04260 -2.80310 D56 1.20480 0.00033 0.00000 0.01005 0.01000 1.21480 D57 -2.97652 0.00052 0.00000 0.01307 0.01303 -2.96349 D58 -0.97522 0.00039 0.00000 0.01203 0.01200 -0.96322 D59 -0.57004 -0.00117 0.00000 0.01248 0.01245 -0.55759 D60 1.53182 -0.00098 0.00000 0.01549 0.01549 1.54731 D61 -2.75006 -0.00111 0.00000 0.01446 0.01446 -2.73561 D62 2.97559 0.00053 0.00000 0.02097 0.02097 2.99655 D63 -1.20573 0.00072 0.00000 0.02399 0.02400 -1.18174 D64 0.79556 0.00059 0.00000 0.02295 0.02297 0.81853 D65 -1.20480 -0.00033 0.00000 -0.01019 -0.01014 -1.21494 D66 0.97523 -0.00039 0.00000 -0.01220 -0.01217 0.96306 D67 2.97650 -0.00052 0.00000 -0.01321 -0.01318 2.96332 D68 0.56942 0.00117 0.00000 -0.01212 -0.01210 0.55732 D69 2.74945 0.00111 0.00000 -0.01413 -0.01413 2.73533 D70 -1.53246 0.00098 0.00000 -0.01514 -0.01513 -1.54760 D71 -2.97553 -0.00053 0.00000 -0.02128 -0.02128 -2.99680 D72 -0.79550 -0.00059 0.00000 -0.02329 -0.02330 -0.81880 D73 1.20577 -0.00072 0.00000 -0.02430 -0.02431 1.18146 D74 0.00034 0.00000 0.00000 -0.00017 -0.00017 0.00017 D75 -2.08950 -0.00051 0.00000 -0.00459 -0.00460 -2.09409 D76 2.17730 -0.00068 0.00000 -0.00628 -0.00631 2.17100 D77 -2.17660 0.00067 0.00000 0.00597 0.00599 -2.17062 D78 2.01674 0.00017 0.00000 0.00155 0.00156 2.01831 D79 0.00036 0.00000 0.00000 -0.00015 -0.00015 0.00021 D80 2.09023 0.00050 0.00000 0.00424 0.00424 2.09448 D81 0.00039 0.00000 0.00000 -0.00018 -0.00018 0.00021 D82 -2.01599 -0.00017 0.00000 -0.00188 -0.00189 -2.01788 Item Value Threshold Converged? Maximum Force 0.003896 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217497 0.001800 NO RMS Displacement 0.035039 0.001200 NO Predicted change in Energy=-9.744235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486569 -0.000501 0.242076 2 6 0 0.701365 -0.690854 -0.956750 3 6 0 0.701597 0.691209 -0.956301 4 1 0 3.530023 -0.000555 -0.105374 5 1 0 0.338954 -1.346636 -1.735073 6 1 0 0.339361 1.347635 -1.734158 7 1 0 2.453776 -0.000853 1.338794 8 8 0 1.813566 1.148951 -0.260909 9 8 0 1.813201 -1.149403 -0.261661 10 6 0 -0.706187 -0.706009 1.509414 11 1 0 -0.213722 -1.247101 2.313939 12 6 0 -0.705835 0.705105 1.509899 13 1 0 -0.213067 1.245395 2.314778 14 6 0 -1.065294 1.365656 0.348668 15 1 0 -0.922805 2.443291 0.286237 16 6 0 -1.065936 -1.365597 0.347715 17 1 0 -0.923997 -2.443266 0.284575 18 6 0 -2.110532 -0.778327 -0.578590 19 6 0 -2.110252 0.779521 -0.577940 20 1 0 -1.982256 -1.172303 -1.595725 21 1 0 -3.095767 -1.137168 -0.250345 22 1 0 -3.095293 1.138435 -0.249185 23 1 0 -1.982046 1.174291 -1.594774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.258479 0.000000 3 C 2.258472 1.382063 0.000000 4 H 1.099781 3.033589 3.033580 0.000000 5 H 3.214568 1.080360 2.211517 3.827633 0.000000 6 H 3.214573 2.211527 1.080358 3.827647 2.694272 7 H 1.097208 2.969271 2.969266 1.801091 3.966392 8 O 1.423786 2.259661 1.389090 2.071661 3.252014 9 O 1.423781 1.389099 2.259655 2.071655 2.093620 10 C 3.506791 2.839613 3.164463 4.588103 3.468345 11 H 3.624665 3.441540 3.910156 4.628453 4.087768 12 C 3.506665 3.164376 2.839578 4.587980 3.978828 13 H 3.624415 3.910006 3.441466 4.628202 4.839901 14 C 3.807030 3.009058 2.297766 4.815560 3.697353 15 H 4.194986 3.742434 2.693024 5.094450 4.476749 16 C 3.807222 2.297881 3.009167 4.815752 2.512385 17 H 4.195338 2.693257 3.742627 5.094820 2.622330 18 C 4.734115 2.838559 3.195352 5.713556 2.767744 19 C 4.734092 3.195417 2.838566 5.713540 3.443561 20 H 4.972025 2.800340 3.329356 5.829182 2.331915 21 H 5.718126 3.887983 4.273326 6.724135 3.747746 22 H 5.718015 4.273354 3.887981 6.724045 4.491936 23 H 4.972190 3.329645 2.800529 5.829364 3.429548 6 7 8 9 10 6 H 0.000000 7 H 3.966385 0.000000 8 O 2.093614 2.071465 0.000000 9 O 3.252023 2.071464 2.298354 0.000000 10 C 3.978868 3.242179 3.595007 3.111370 0.000000 11 H 4.840005 3.101546 4.059655 3.278975 1.087457 12 C 3.468312 3.242036 3.111292 3.594881 1.411115 13 H 4.087727 3.101247 3.278827 4.059416 2.167893 14 C 2.512279 3.902762 2.950657 3.870886 2.401684 15 H 2.622122 4.299189 3.076103 4.548997 3.385437 16 C 3.697389 3.902966 3.871034 2.950849 1.383482 17 H 4.476861 4.299547 4.549266 3.076476 2.136757 18 C 3.443403 5.011361 4.383362 3.953963 2.517375 19 C 2.767706 5.011308 3.953901 4.383408 2.921515 20 H 3.429163 5.446290 4.645236 4.023151 3.389347 21 H 4.491776 5.883366 5.415533 4.908996 2.998790 22 H 3.747766 5.883181 4.908884 5.415503 3.493204 23 H 2.332039 5.446403 4.023246 4.645497 3.846990 11 12 13 14 15 11 H 0.000000 12 C 2.167895 0.000000 13 H 2.492497 1.087457 0.000000 14 C 3.378456 1.383472 2.146239 0.000000 15 H 4.270055 2.136753 2.460419 1.088807 0.000000 16 C 2.146240 2.401699 3.378462 2.731253 3.812073 17 H 2.460410 3.385447 4.270055 3.812080 4.886557 18 C 3.490610 2.921563 4.008417 2.559100 3.540826 19 C 4.008365 2.517340 3.490583 1.514627 2.219226 20 H 4.291710 3.846923 4.926188 3.326067 4.211501 21 H 3.859251 3.493452 4.535022 3.278073 4.222484 22 H 4.534737 2.998609 3.859089 2.128369 2.590179 23 H 4.926271 3.389372 4.291729 2.157318 2.504108 16 17 18 19 20 16 C 0.000000 17 H 1.088808 0.000000 18 C 1.514631 2.219220 0.000000 19 C 2.559095 3.540832 1.557849 0.000000 20 H 2.157304 2.504153 1.098287 2.204969 0.000000 21 H 2.128395 2.590099 1.098727 2.179967 1.746765 22 H 3.277919 4.222322 2.179963 1.098728 2.896814 23 H 3.326192 4.211667 2.204962 1.098285 2.346595 21 22 23 21 H 0.000000 22 H 2.275604 0.000000 23 H 2.896672 1.746772 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.473644 -0.000032 0.346740 2 6 0 0.743341 -0.691019 -0.929707 3 6 0 0.743360 0.691045 -0.929670 4 1 0 3.531453 -0.000030 0.045810 5 1 0 0.415824 -1.347089 -1.723105 6 1 0 0.415811 1.347183 -1.722997 7 1 0 2.392347 -0.000062 1.440933 8 8 0 1.823399 1.149165 -0.185887 9 8 0 1.823391 -1.149189 -0.185953 10 6 0 -0.771972 -0.705653 1.471753 11 1 0 -0.315519 -1.246429 2.297449 12 6 0 -0.771840 0.705462 1.471822 13 1 0 -0.315252 1.246068 2.297555 14 6 0 -1.079648 1.365609 0.295619 15 1 0 -0.934687 2.443249 0.239226 16 6 0 -1.079864 -1.365644 0.295472 17 1 0 -0.935118 -2.443309 0.239005 18 6 0 -2.082524 -0.778811 -0.676334 19 6 0 -2.082492 0.779037 -0.676149 20 1 0 -1.909304 -1.173072 -1.686675 21 1 0 -3.081270 -1.137706 -0.391903 22 1 0 -3.081167 1.137898 -0.391419 23 1 0 -1.909466 1.173523 -1.686432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282092 1.0116576 0.9431943 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 650.1570806822 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000111 0.008542 -0.000046 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=164758057. 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) = -500.490149318 A.U. after 13 cycles NFock= 13 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 0.000491940 0.000001400 0.000082328 2 6 -0.000663069 -0.001227982 0.000485458 3 6 -0.000672974 0.001224748 0.000494038 4 1 0.000063468 0.000000396 -0.000240686 5 1 0.000239362 0.000255003 -0.000523316 6 1 0.000240632 -0.000255690 -0.000526522 7 1 0.000191568 0.000000085 -0.000208211 8 8 0.000628507 -0.000157269 0.000094885 9 8 0.000618919 0.000156165 0.000094763 10 6 -0.000393814 0.000457595 0.000589663 11 1 -0.000031082 0.000000506 0.000052952 12 6 -0.000391339 -0.000462154 0.000598875 13 1 -0.000031815 -0.000000622 0.000052823 14 6 0.000537649 0.000000985 -0.000940012 15 1 -0.000222855 0.000046957 0.000263013 16 6 0.000536872 0.000006052 -0.000931535 17 1 -0.000219467 -0.000046047 0.000260729 18 6 -0.000499220 -0.000109335 0.000202735 19 6 -0.000504867 0.000108764 0.000203302 20 1 0.000090257 0.000020024 0.000022656 21 1 -0.000050185 -0.000022204 -0.000074558 22 1 -0.000049879 0.000022150 -0.000076165 23 1 0.000091394 -0.000019527 0.000022785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227982 RMS 0.000400581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851380 RMS 0.000235519 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 0.00022 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 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 0.07240 0.07503 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31515 0.31909 Eigenvalues --- 0.32086 0.32739 0.33968 0.35269 0.35275 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41538 0.41740 0.43852 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 -0.56211 -0.56208 0.17467 -0.17454 -0.15438 D29 R5 D49 D52 D68 1 0.15427 0.12448 -0.11764 0.11759 0.11193 RFO step: Lambda0=7.355885321D-06 Lambda=-1.89366081D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396570 RMS(Int)= 0.00047521 Iteration 2 RMS(Cart)= 0.00056959 RMS(Int)= 0.00011896 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07828 0.00014 0.00000 0.00206 0.00206 2.08034 R2 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R3 2.69057 0.00007 0.00000 -0.00007 -0.00009 2.69048 R4 2.69056 0.00008 0.00000 0.00003 0.00001 2.69057 R5 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R6 2.04158 0.00014 0.00000 0.00086 0.00086 2.04245 R7 2.62502 0.00072 0.00000 0.00066 0.00066 2.62568 R8 4.34237 0.00050 0.00000 0.02200 0.02199 4.36436 R9 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R10 2.62500 0.00072 0.00000 0.00084 0.00085 2.62585 R11 4.34215 0.00051 0.00000 0.02070 0.02069 4.36284 R12 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R13 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R14 2.61440 0.00050 0.00000 -0.00042 -0.00044 2.61396 R15 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R16 2.61438 0.00051 0.00000 -0.00031 -0.00034 2.61405 R17 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R18 2.86223 0.00019 0.00000 0.00066 0.00069 2.86292 R19 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R20 2.86224 0.00018 0.00000 0.00061 0.00064 2.86287 R21 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R22 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R23 2.07629 0.00003 0.00000 0.00013 0.00013 2.07643 R24 2.07630 0.00003 0.00000 0.00012 0.00012 2.07641 R25 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07551 A1 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A2 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A3 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A4 1.91691 0.00009 0.00000 -0.00176 -0.00159 1.91532 A5 1.91692 0.00009 0.00000 -0.00185 -0.00168 1.91523 A6 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A7 2.22345 -0.00006 0.00000 -0.00587 -0.00580 2.21764 A8 1.90690 -0.00029 0.00000 0.00036 0.00015 1.90704 A9 1.86877 -0.00012 0.00000 -0.00134 -0.00133 1.86743 A10 2.01376 0.00004 0.00000 0.00365 0.00376 2.01752 A11 1.54353 -0.00001 0.00000 0.00340 0.00336 1.54689 A12 1.80760 0.00078 0.00000 0.00148 0.00160 1.80920 A13 2.22347 -0.00006 0.00000 -0.00615 -0.00608 2.21738 A14 1.90691 -0.00029 0.00000 0.00023 0.00002 1.90693 A15 1.86876 -0.00012 0.00000 -0.00097 -0.00096 1.86781 A16 2.01376 0.00005 0.00000 0.00352 0.00362 2.01738 A17 1.54353 -0.00001 0.00000 0.00388 0.00385 1.54738 A18 1.80752 0.00078 0.00000 0.00155 0.00168 1.80920 A19 1.86419 0.00037 0.00000 0.00225 0.00143 1.86562 A20 1.86420 0.00037 0.00000 0.00223 0.00141 1.86560 A21 2.09117 -0.00003 0.00000 -0.00047 -0.00049 2.09069 A22 2.09643 0.00003 0.00000 0.00033 0.00032 2.09675 A23 2.06816 0.00000 0.00000 0.00070 0.00072 2.06888 A24 2.09117 -0.00003 0.00000 -0.00045 -0.00046 2.09071 A25 2.06815 -0.00001 0.00000 0.00061 0.00063 2.06879 A26 2.09644 0.00003 0.00000 0.00036 0.00035 2.09679 A27 1.70798 0.00034 0.00000 -0.00012 -0.00009 1.70789 A28 1.72877 -0.00001 0.00000 0.00575 0.00576 1.73452 A29 1.64033 -0.00002 0.00000 -0.00089 -0.00094 1.63940 A30 2.07909 -0.00001 0.00000 -0.00179 -0.00182 2.07726 A31 2.10364 -0.00013 0.00000 0.00016 0.00016 2.10380 A32 2.02441 0.00000 0.00000 -0.00026 -0.00023 2.02418 A33 1.70792 0.00034 0.00000 -0.00041 -0.00038 1.70754 A34 1.72891 -0.00001 0.00000 0.00567 0.00568 1.73459 A35 1.64025 -0.00002 0.00000 -0.00112 -0.00117 1.63908 A36 2.07908 -0.00001 0.00000 -0.00174 -0.00177 2.07731 A37 2.10367 -0.00013 0.00000 0.00030 0.00029 2.10397 A38 2.02440 0.00000 0.00000 -0.00021 -0.00018 2.02422 A39 1.96855 0.00000 0.00000 0.00044 0.00043 1.96898 A40 1.92489 -0.00007 0.00000 -0.00136 -0.00135 1.92354 A41 1.88503 0.00006 0.00000 0.00083 0.00083 1.88587 A42 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93704 A43 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90479 A44 1.83822 0.00000 0.00000 -0.00005 -0.00005 1.83817 A45 1.96856 0.00000 0.00000 0.00042 0.00041 1.96897 A46 1.88500 0.00007 0.00000 0.00081 0.00082 1.88582 A47 1.92492 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A48 1.90353 -0.00002 0.00000 0.00129 0.00129 1.90482 A49 1.93807 0.00002 0.00000 -0.00107 -0.00106 1.93701 A50 1.83823 0.00000 0.00000 -0.00002 -0.00002 1.83822 D1 2.16406 -0.00022 0.00000 -0.06451 -0.06460 2.09946 D2 -2.00428 -0.00016 0.00000 -0.06476 -0.06466 -2.06894 D3 0.08210 -0.00009 0.00000 -0.06707 -0.06706 0.01504 D4 -2.16407 0.00022 0.00000 0.06473 0.06482 -2.09926 D5 2.00427 0.00016 0.00000 0.06503 0.06494 2.06921 D6 -0.08210 0.00009 0.00000 0.06729 0.06728 -0.01483 D7 0.00007 0.00000 0.00000 -0.00068 -0.00068 -0.00061 D8 -2.56536 0.00058 0.00000 0.00227 0.00230 -2.56306 D9 1.77107 -0.00014 0.00000 0.00084 0.00083 1.77190 D10 2.56542 -0.00058 0.00000 -0.00258 -0.00261 2.56281 D11 -0.00001 0.00000 0.00000 0.00037 0.00037 0.00036 D12 -1.94677 -0.00071 0.00000 -0.00106 -0.00110 -1.94787 D13 -1.77092 0.00013 0.00000 -0.00137 -0.00136 -1.77228 D14 1.94683 0.00071 0.00000 0.00158 0.00163 1.94846 D15 0.00007 0.00000 0.00000 0.00015 0.00015 0.00023 D16 0.05132 -0.00006 0.00000 -0.04227 -0.04227 0.00905 D17 2.69324 -0.00058 0.00000 -0.04725 -0.04730 2.64594 D18 -1.93560 -0.00019 0.00000 -0.04161 -0.04159 -1.97720 D19 -0.99300 0.00011 0.00000 0.00005 0.00009 -0.99292 D20 -3.11006 0.00003 0.00000 0.00051 0.00056 -3.10950 D21 1.12894 0.00003 0.00000 0.00006 0.00009 1.12902 D22 3.04150 0.00020 0.00000 0.00533 0.00531 3.04681 D23 0.92444 0.00012 0.00000 0.00579 0.00579 0.93023 D24 -1.11974 0.00012 0.00000 0.00534 0.00531 -1.11443 D25 1.02121 0.00009 0.00000 0.00057 0.00042 1.02164 D26 -1.09584 0.00001 0.00000 0.00102 0.00090 -1.09495 D27 -3.14003 0.00001 0.00000 0.00058 0.00042 -3.13961 D28 -0.05130 0.00006 0.00000 0.04168 0.04168 -0.00962 D29 -2.69330 0.00058 0.00000 0.04763 0.04768 -2.64561 D30 1.93559 0.00018 0.00000 0.04143 0.04142 1.97700 D31 0.99289 -0.00011 0.00000 -0.00032 -0.00036 0.99254 D32 3.10994 -0.00003 0.00000 -0.00074 -0.00079 3.10915 D33 -1.12905 -0.00003 0.00000 -0.00028 -0.00031 -1.12936 D34 -3.04159 -0.00020 0.00000 -0.00564 -0.00562 -3.04721 D35 -0.92454 -0.00012 0.00000 -0.00606 -0.00606 -0.93060 D36 1.11966 -0.00012 0.00000 -0.00560 -0.00557 1.11408 D37 -1.02131 -0.00009 0.00000 -0.00089 -0.00074 -1.02205 D38 1.09574 -0.00001 0.00000 -0.00130 -0.00118 1.09456 D39 3.13994 -0.00001 0.00000 -0.00085 -0.00070 3.13925 D40 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D41 2.89256 -0.00002 0.00000 0.00239 0.00238 2.89493 D42 -2.89249 0.00002 0.00000 -0.00255 -0.00254 -2.89502 D43 0.00003 0.00000 0.00000 -0.00014 -0.00014 -0.00010 D44 -1.74582 -0.00005 0.00000 -0.00113 -0.00115 -1.74697 D45 0.08678 0.00014 0.00000 0.00482 0.00482 0.09159 D46 2.80313 -0.00020 0.00000 0.00039 0.00040 2.80353 D47 1.14594 -0.00008 0.00000 0.00129 0.00126 1.14719 D48 2.97853 0.00011 0.00000 0.00724 0.00722 2.98575 D49 -0.58830 -0.00023 0.00000 0.00281 0.00280 -0.58550 D50 -1.14603 0.00008 0.00000 -0.00132 -0.00128 -1.14732 D51 -2.97851 -0.00011 0.00000 -0.00751 -0.00749 -2.98600 D52 0.58834 0.00023 0.00000 -0.00242 -0.00241 0.58593 D53 1.74571 0.00005 0.00000 0.00098 0.00101 1.74672 D54 -0.08676 -0.00014 0.00000 -0.00521 -0.00520 -0.09196 D55 -2.80310 0.00020 0.00000 -0.00012 -0.00013 -2.80323 D56 1.21480 0.00014 0.00000 0.00157 0.00158 1.21638 D57 -2.96349 0.00016 0.00000 0.00400 0.00401 -2.95948 D58 -0.96322 0.00016 0.00000 0.00371 0.00372 -0.95950 D59 -0.55759 -0.00022 0.00000 0.00223 0.00224 -0.55535 D60 1.54731 -0.00020 0.00000 0.00467 0.00467 1.55198 D61 -2.73561 -0.00020 0.00000 0.00438 0.00438 -2.73123 D62 2.99655 0.00012 0.00000 0.00753 0.00754 3.00410 D63 -1.18174 0.00014 0.00000 0.00997 0.00997 -1.17176 D64 0.81853 0.00014 0.00000 0.00968 0.00968 0.82822 D65 -1.21494 -0.00014 0.00000 -0.00175 -0.00177 -1.21671 D66 0.96306 -0.00016 0.00000 -0.00386 -0.00386 0.95920 D67 2.96332 -0.00016 0.00000 -0.00417 -0.00418 2.95914 D68 0.55732 0.00022 0.00000 -0.00287 -0.00287 0.55445 D69 2.73533 0.00020 0.00000 -0.00497 -0.00497 2.73036 D70 -1.54760 0.00020 0.00000 -0.00529 -0.00528 -1.55288 D71 -2.99680 -0.00011 0.00000 -0.00753 -0.00754 -3.00434 D72 -0.81880 -0.00014 0.00000 -0.00963 -0.00964 -0.82844 D73 1.18146 -0.00013 0.00000 -0.00995 -0.00995 1.17151 D74 0.00017 0.00000 0.00000 0.00036 0.00036 0.00053 D75 -2.09409 -0.00007 0.00000 -0.00182 -0.00182 -2.09591 D76 2.17100 -0.00007 0.00000 -0.00196 -0.00196 2.16904 D77 -2.17062 0.00007 0.00000 0.00263 0.00263 -2.16799 D78 2.01831 0.00000 0.00000 0.00045 0.00045 2.01876 D79 0.00021 0.00000 0.00000 0.00031 0.00031 0.00052 D80 2.09448 0.00007 0.00000 0.00255 0.00254 2.09702 D81 0.00021 0.00000 0.00000 0.00037 0.00037 0.00058 D82 -2.01788 0.00000 0.00000 0.00023 0.00023 -2.01766 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178970 0.001800 NO RMS Displacement 0.023924 0.001200 NO Predicted change in Energy=-9.476296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.517614 -0.000313 0.222881 2 6 0 0.708482 -0.690998 -0.942168 3 6 0 0.708460 0.691314 -0.941664 4 1 0 3.540084 -0.000366 -0.185124 5 1 0 0.351838 -1.342096 -1.727689 6 1 0 0.352199 1.342760 -1.727092 7 1 0 2.548483 -0.000611 1.319502 8 8 0 1.815701 1.149401 -0.238106 9 8 0 1.815370 -1.149680 -0.238620 10 6 0 -0.729356 -0.706274 1.517636 11 1 0 -0.245213 -1.246960 2.327477 12 6 0 -0.728850 0.705216 1.518119 13 1 0 -0.244313 1.245020 2.328308 14 6 0 -1.078730 1.366485 0.354586 15 1 0 -0.941283 2.445192 0.298343 16 6 0 -1.079804 -1.366586 0.353783 17 1 0 -0.942911 -2.445319 0.296752 18 6 0 -2.114656 -0.778496 -0.583424 19 6 0 -2.114339 0.779730 -0.582664 20 1 0 -1.973365 -1.171344 -1.599302 21 1 0 -3.103616 -1.138659 -0.267832 22 1 0 -3.102955 1.140010 -0.266152 23 1 0 -1.973415 1.173486 -1.598238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259944 0.000000 3 C 2.259990 1.382312 0.000000 4 H 1.100869 3.011322 3.011456 0.000000 5 H 3.208690 1.080817 2.209020 3.787434 0.000000 6 H 3.208623 2.208894 1.080834 3.787382 2.684857 7 H 1.097055 2.996230 2.996217 1.801991 3.988760 8 O 1.423740 2.260245 1.389540 2.073227 3.251048 9 O 1.423788 1.389450 2.260260 2.073263 2.096730 10 C 3.566172 2.849254 3.173125 4.650356 3.479279 11 H 3.690076 3.450971 3.918377 4.711223 4.099986 12 C 3.565801 3.173065 2.848961 4.650018 3.986808 13 H 3.689433 3.918162 3.450664 4.710625 4.847646 14 C 3.849568 3.018101 2.308716 4.846959 3.703891 15 H 4.236763 3.754501 2.708387 5.128074 4.485590 16 C 3.850358 2.309518 3.018447 4.847715 2.526405 17 H 4.237776 2.709182 3.754886 5.129059 2.644209 18 C 4.765882 2.847185 3.202915 5.721906 2.776794 19 C 4.765749 3.203217 2.846909 5.721808 3.448950 20 H 4.986036 2.802652 3.330790 5.811127 2.334996 21 H 5.756289 3.897078 4.281912 6.741016 3.756691 22 H 5.755891 4.282129 3.896733 6.740696 4.498059 23 H 4.986344 3.331561 2.802862 5.811497 3.428078 6 7 8 9 10 6 H 0.000000 7 H 3.988740 0.000000 8 O 2.096736 2.070179 0.000000 9 O 3.250950 2.070159 2.299081 0.000000 10 C 3.987049 3.358786 3.606033 3.123567 0.000000 11 H 4.847997 3.220890 4.070888 3.292463 1.087464 12 C 3.479442 3.358355 3.123518 3.605526 1.411490 13 H 4.100201 3.220092 3.292306 4.070135 2.167949 14 C 2.526164 3.994583 2.962455 3.880566 2.402307 15 H 2.644019 4.382144 3.093188 4.561860 3.385754 16 C 3.704218 3.995368 3.881298 2.963110 1.383250 17 H 4.485845 4.383201 4.562678 3.094095 2.135519 18 C 3.448635 5.096185 4.391325 3.962546 2.517683 19 C 2.776784 5.095986 3.962397 4.391309 2.921925 20 H 3.427141 5.507916 4.647121 4.025722 3.388090 21 H 4.497726 5.980051 5.425475 4.919085 3.001994 22 H 3.756799 5.979470 4.918744 5.425251 3.496375 23 H 2.335325 5.508110 4.025909 4.647640 3.845758 11 12 13 14 15 11 H 0.000000 12 C 2.167938 0.000000 13 H 2.491980 1.087460 0.000000 14 C 3.378927 1.383294 2.146295 0.000000 15 H 4.270115 2.135533 2.459053 1.088882 0.000000 16 C 2.146234 2.402334 3.378946 2.733071 3.814697 17 H 2.459002 3.385769 4.270112 3.814662 4.890512 18 C 3.491077 2.922044 4.008862 2.560068 3.542101 19 C 4.008743 2.517622 3.491024 1.514993 2.219459 20 H 4.290900 3.845596 4.924891 3.325451 4.212550 21 H 3.862360 3.497000 4.538445 3.280749 4.223769 22 H 4.537756 3.001507 3.861875 2.129341 2.587465 23 H 4.925087 3.388200 4.290999 2.156671 2.505903 16 17 18 19 20 16 C 0.000000 17 H 1.088879 0.000000 18 C 1.514967 2.219459 0.000000 19 C 2.560052 3.542112 1.558226 0.000000 20 H 2.156644 2.505967 1.098318 2.204567 0.000000 21 H 2.129359 2.587424 1.098798 2.181285 1.746811 22 H 3.280317 4.223415 2.181298 1.098791 2.897519 23 H 3.325792 4.212918 2.204548 1.098314 2.344830 21 22 23 21 H 0.000000 22 H 2.278670 0.000000 23 H 2.897128 1.746834 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507145 -0.000152 0.327061 2 6 0 0.753223 -0.691030 -0.919450 3 6 0 0.753109 0.691281 -0.919065 4 1 0 3.547205 -0.000183 -0.033756 5 1 0 0.432910 -1.342213 -1.720404 6 1 0 0.433109 1.342643 -1.720020 7 1 0 2.487829 -0.000357 1.423946 8 8 0 1.826992 1.149487 -0.165644 9 8 0 1.826800 -1.149594 -0.165976 10 6 0 -0.795606 -0.706181 1.472023 11 1 0 -0.348980 -1.246773 2.303205 12 6 0 -0.795194 0.705309 1.472408 13 1 0 -0.348245 1.245206 2.303863 14 6 0 -1.091528 1.366463 0.294035 15 1 0 -0.951707 2.445173 0.244045 16 6 0 -1.092427 -1.366608 0.293417 17 1 0 -0.953015 -2.445339 0.242799 18 6 0 -2.083364 -0.778651 -0.690187 19 6 0 -2.083159 0.779574 -0.689547 20 1 0 -1.895740 -1.171576 -1.698508 21 1 0 -3.085703 -1.138842 -0.420125 22 1 0 -3.085234 1.139827 -0.418611 23 1 0 -1.895957 1.173254 -1.697646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294194 1.0021272 0.9342772 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 648.8476001870 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000107 0.002194 0.000040 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=164758057. 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) = -500.490276961 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012245 -0.000004356 0.000306052 2 6 0.000077273 0.000198044 -0.000078602 3 6 0.000108215 -0.000197769 -0.000097083 4 1 -0.000007719 -0.000000420 -0.000180983 5 1 -0.000045646 -0.000071781 0.000101917 6 1 -0.000051024 0.000073111 0.000107708 7 1 0.000162720 0.000000181 -0.000376621 8 8 -0.000064480 -0.000157462 0.000188499 9 8 -0.000045774 0.000160239 0.000188116 10 6 -0.000113352 -0.000063963 -0.000092011 11 1 0.000004918 -0.000015963 -0.000026573 12 6 -0.000114531 0.000069197 -0.000105540 13 1 0.000006223 0.000015946 -0.000026782 14 6 -0.000059246 0.000021032 0.000098820 15 1 0.000004762 -0.000013367 -0.000035947 16 6 -0.000047620 -0.000025424 0.000082026 17 1 0.000000354 0.000012137 -0.000033071 18 6 0.000064013 0.000080164 -0.000035505 19 6 0.000074350 -0.000079410 -0.000036706 20 1 -0.000024555 0.000015108 0.000009781 21 1 0.000042485 0.000015424 0.000016034 22 1 0.000041395 -0.000015379 0.000016916 23 1 -0.000025009 -0.000015288 0.000009557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376621 RMS 0.000099661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371495 RMS 0.000069730 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 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03216 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19002 Eigenvalues --- 0.23518 0.25510 0.25892 0.26095 0.28656 Eigenvalues --- 0.29781 0.29950 0.30414 0.31515 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35269 0.35275 Eigenvalues --- 0.35973 0.36064 0.37482 0.38794 0.39112 Eigenvalues --- 0.41536 0.41725 0.43842 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 0.56191 0.56179 -0.17444 0.17431 0.15276 D29 R5 D49 D52 D68 1 -0.15271 -0.12458 0.11761 -0.11758 -0.11188 RFO step: Lambda0=2.233425846D-07 Lambda=-1.56890736D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03953565 RMS(Int)= 0.00176777 Iteration 2 RMS(Cart)= 0.00213188 RMS(Int)= 0.00050120 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00050120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08034 0.00006 0.00000 0.00403 0.00403 2.08437 R2 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R3 2.69048 -0.00011 0.00000 -0.00231 -0.00241 2.68807 R4 2.69057 -0.00012 0.00000 -0.00314 -0.00321 2.68736 R5 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R6 2.04245 -0.00002 0.00000 0.00068 0.00068 2.04313 R7 2.62568 0.00006 0.00000 0.00076 0.00082 2.62650 R8 4.36436 0.00002 0.00000 -0.00897 -0.00901 4.35535 R9 2.04248 -0.00002 0.00000 0.00043 0.00043 2.04291 R10 2.62585 0.00004 0.00000 -0.00070 -0.00069 2.62516 R11 4.36284 0.00002 0.00000 0.00293 0.00289 4.36573 R12 2.05501 -0.00001 0.00000 -0.00037 -0.00037 2.05464 R13 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R14 2.61396 -0.00014 0.00000 0.00034 0.00026 2.61422 R15 2.05500 -0.00001 0.00000 -0.00032 -0.00032 2.05469 R16 2.61405 -0.00015 0.00000 -0.00035 -0.00042 2.61362 R17 2.05769 -0.00001 0.00000 0.00007 0.00007 2.05776 R18 2.86292 -0.00005 0.00000 -0.00036 -0.00025 2.86267 R19 2.05768 -0.00001 0.00000 0.00010 0.00010 2.05779 R20 2.86287 -0.00005 0.00000 0.00009 0.00020 2.86308 R21 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R22 2.07552 -0.00002 0.00000 0.00005 0.00005 2.07557 R23 2.07643 -0.00004 0.00000 -0.00023 -0.00023 2.07620 R24 2.07641 -0.00004 0.00000 -0.00012 -0.00012 2.07629 R25 2.07551 -0.00002 0.00000 0.00011 0.00011 2.07563 A1 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A2 1.91552 -0.00001 0.00000 0.00206 0.00270 1.91822 A3 1.91551 -0.00001 0.00000 0.00209 0.00273 1.91824 A4 1.91532 0.00006 0.00000 -0.00239 -0.00168 1.91364 A5 1.91523 0.00006 0.00000 -0.00159 -0.00088 1.91435 A6 1.87945 -0.00010 0.00000 0.00053 -0.00219 1.87726 A7 2.21764 0.00008 0.00000 -0.00023 0.00002 2.21766 A8 1.90704 -0.00006 0.00000 -0.00122 -0.00209 1.90495 A9 1.86743 0.00000 0.00000 0.00160 0.00162 1.86905 A10 2.01752 -0.00004 0.00000 0.00350 0.00397 2.02149 A11 1.54689 -0.00014 0.00000 0.00103 0.00092 1.54782 A12 1.80920 0.00018 0.00000 -0.00670 -0.00616 1.80303 A13 2.21738 0.00009 0.00000 0.00192 0.00215 2.21954 A14 1.90693 -0.00005 0.00000 -0.00023 -0.00115 1.90578 A15 1.86781 0.00000 0.00000 -0.00140 -0.00138 1.86643 A16 2.01738 -0.00004 0.00000 0.00465 0.00511 2.02249 A17 1.54738 -0.00014 0.00000 -0.00300 -0.00310 1.54428 A18 1.80920 0.00017 0.00000 -0.00698 -0.00645 1.80274 A19 1.86562 0.00011 0.00000 0.00162 -0.00189 1.86373 A20 1.86560 0.00010 0.00000 0.00177 -0.00164 1.86397 A21 2.09069 0.00002 0.00000 0.00057 0.00051 2.09120 A22 2.09675 -0.00003 0.00000 0.00056 0.00052 2.09727 A23 2.06888 0.00000 0.00000 -0.00054 -0.00046 2.06842 A24 2.09071 0.00002 0.00000 0.00038 0.00032 2.09103 A25 2.06879 0.00001 0.00000 0.00022 0.00030 2.06909 A26 2.09679 -0.00003 0.00000 0.00023 0.00019 2.09698 A27 1.70789 0.00006 0.00000 -0.00437 -0.00424 1.70365 A28 1.73452 0.00000 0.00000 0.00178 0.00181 1.73634 A29 1.63940 -0.00007 0.00000 0.00091 0.00074 1.64014 A30 2.07726 0.00002 0.00000 0.00010 -0.00001 2.07726 A31 2.10380 -0.00002 0.00000 0.00141 0.00137 2.10517 A32 2.02418 0.00000 0.00000 -0.00074 -0.00059 2.02359 A33 1.70754 0.00006 0.00000 -0.00160 -0.00148 1.70606 A34 1.73459 0.00000 0.00000 0.00162 0.00165 1.73624 A35 1.63908 -0.00007 0.00000 0.00346 0.00329 1.64237 A36 2.07731 0.00002 0.00000 -0.00028 -0.00038 2.07693 A37 2.10397 -0.00002 0.00000 -0.00003 -0.00007 2.10390 A38 2.02422 0.00000 0.00000 -0.00109 -0.00095 2.02327 A39 1.96898 0.00001 0.00000 0.00000 -0.00004 1.96894 A40 1.92354 0.00002 0.00000 -0.00016 -0.00015 1.92340 A41 1.88587 -0.00002 0.00000 -0.00020 -0.00019 1.88568 A42 1.93704 -0.00001 0.00000 -0.00015 -0.00011 1.93692 A43 1.90479 0.00000 0.00000 0.00041 0.00040 1.90519 A44 1.83817 0.00001 0.00000 0.00011 0.00011 1.83828 A45 1.96897 0.00002 0.00000 0.00002 -0.00003 1.96894 A46 1.88582 -0.00003 0.00000 0.00027 0.00028 1.88610 A47 1.92355 0.00002 0.00000 -0.00025 -0.00024 1.92331 A48 1.90482 0.00000 0.00000 0.00021 0.00020 1.90501 A49 1.93701 -0.00001 0.00000 0.00004 0.00008 1.93709 A50 1.83822 0.00001 0.00000 -0.00029 -0.00030 1.83792 D1 2.09946 -0.00019 0.00000 -0.13510 -0.13548 1.96398 D2 -2.06894 -0.00016 0.00000 -0.13614 -0.13571 -2.20465 D3 0.01504 -0.00011 0.00000 -0.13911 -0.13902 -0.12398 D4 -2.09926 0.00019 0.00000 0.13327 0.13365 -1.96560 D5 2.06921 0.00016 0.00000 0.13378 0.13336 2.20257 D6 -0.01483 0.00010 0.00000 0.13726 0.13717 0.12234 D7 -0.00061 0.00000 0.00000 0.00513 0.00513 0.00452 D8 -2.56306 0.00003 0.00000 -0.00803 -0.00784 -2.57089 D9 1.77190 -0.00014 0.00000 0.00086 0.00084 1.77273 D10 2.56281 -0.00003 0.00000 0.01006 0.00985 2.57266 D11 0.00036 0.00000 0.00000 -0.00311 -0.00312 -0.00276 D12 -1.94787 -0.00018 0.00000 0.00578 0.00556 -1.94232 D13 -1.77228 0.00015 0.00000 0.00252 0.00254 -1.76974 D14 1.94846 0.00018 0.00000 -0.01065 -0.01043 1.93803 D15 0.00023 0.00000 0.00000 -0.00175 -0.00175 -0.00153 D16 0.00905 -0.00006 0.00000 -0.08391 -0.08381 -0.07476 D17 2.64594 -0.00005 0.00000 -0.08076 -0.08085 2.56508 D18 -1.97720 -0.00013 0.00000 -0.08194 -0.08178 -2.05898 D19 -0.99292 0.00003 0.00000 0.00000 0.00016 -0.99276 D20 -3.10950 0.00000 0.00000 0.00031 0.00054 -3.10896 D21 1.12902 0.00001 0.00000 0.00040 0.00051 1.12953 D22 3.04681 -0.00001 0.00000 -0.00049 -0.00055 3.04626 D23 0.93023 -0.00004 0.00000 -0.00018 -0.00017 0.93006 D24 -1.11443 -0.00003 0.00000 -0.00008 -0.00020 -1.11463 D25 1.02164 0.00005 0.00000 -0.00375 -0.00432 1.01731 D26 -1.09495 0.00001 0.00000 -0.00344 -0.00394 -1.09888 D27 -3.13961 0.00002 0.00000 -0.00334 -0.00397 3.13961 D28 -0.00962 0.00007 0.00000 0.08882 0.08871 0.07910 D29 -2.64561 0.00005 0.00000 0.07810 0.07817 -2.56744 D30 1.97700 0.00013 0.00000 0.08371 0.08354 2.06054 D31 0.99254 -0.00003 0.00000 0.00300 0.00284 0.99537 D32 3.10915 0.00000 0.00000 0.00236 0.00213 3.11128 D33 -1.12936 -0.00001 0.00000 0.00209 0.00198 -1.12737 D34 -3.04721 0.00001 0.00000 0.00364 0.00370 -3.04351 D35 -0.93060 0.00004 0.00000 0.00299 0.00299 -0.92761 D36 1.11408 0.00003 0.00000 0.00273 0.00284 1.11692 D37 -1.02205 -0.00005 0.00000 0.00701 0.00760 -1.01445 D38 1.09456 -0.00002 0.00000 0.00637 0.00689 1.10145 D39 3.13925 -0.00003 0.00000 0.00610 0.00674 -3.13720 D40 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D41 2.89493 -0.00002 0.00000 0.00373 0.00368 2.89862 D42 -2.89502 0.00002 0.00000 -0.00275 -0.00270 -2.89772 D43 -0.00010 0.00000 0.00000 0.00100 0.00100 0.00089 D44 -1.74697 -0.00003 0.00000 -0.00048 -0.00057 -1.74753 D45 0.09159 0.00001 0.00000 0.00037 0.00036 0.09195 D46 2.80353 0.00002 0.00000 -0.00357 -0.00353 2.80000 D47 1.14719 -0.00004 0.00000 0.00227 0.00213 1.14932 D48 2.98575 0.00000 0.00000 0.00311 0.00305 2.98880 D49 -0.58550 0.00000 0.00000 -0.00083 -0.00084 -0.58634 D50 -1.14732 0.00004 0.00000 -0.00155 -0.00141 -1.14872 D51 -2.98600 0.00000 0.00000 -0.00101 -0.00095 -2.98695 D52 0.58593 0.00000 0.00000 -0.00285 -0.00284 0.58309 D53 1.74672 0.00003 0.00000 0.00223 0.00232 1.74904 D54 -0.09196 -0.00001 0.00000 0.00277 0.00278 -0.08918 D55 -2.80323 -0.00002 0.00000 0.00093 0.00089 -2.80233 D56 1.21638 0.00003 0.00000 0.00027 0.00033 1.21671 D57 -2.95948 0.00002 0.00000 0.00073 0.00075 -2.95873 D58 -0.95950 0.00002 0.00000 0.00040 0.00043 -0.95907 D59 -0.55535 0.00000 0.00000 0.00457 0.00461 -0.55074 D60 1.55198 -0.00001 0.00000 0.00503 0.00503 1.55700 D61 -2.73123 -0.00001 0.00000 0.00470 0.00470 -2.72652 D62 3.00410 -0.00001 0.00000 0.00261 0.00265 3.00675 D63 -1.17176 -0.00002 0.00000 0.00307 0.00307 -1.16869 D64 0.82822 -0.00002 0.00000 0.00274 0.00275 0.83097 D65 -1.21671 -0.00003 0.00000 0.00256 0.00250 -1.21421 D66 0.95920 -0.00002 0.00000 0.00224 0.00221 0.96140 D67 2.95914 -0.00001 0.00000 0.00218 0.00215 2.96130 D68 0.55445 0.00000 0.00000 0.00280 0.00277 0.55722 D69 2.73036 0.00001 0.00000 0.00248 0.00248 2.73284 D70 -1.55288 0.00001 0.00000 0.00242 0.00243 -1.55045 D71 -3.00434 0.00001 0.00000 -0.00084 -0.00088 -3.00522 D72 -0.82844 0.00002 0.00000 -0.00116 -0.00117 -0.82961 D73 1.17151 0.00002 0.00000 -0.00123 -0.00122 1.17029 D74 0.00053 0.00000 0.00000 -0.00432 -0.00432 -0.00379 D75 -2.09591 0.00002 0.00000 -0.00482 -0.00479 -2.10071 D76 2.16904 0.00003 0.00000 -0.00461 -0.00460 2.16444 D77 -2.16799 -0.00003 0.00000 -0.00399 -0.00401 -2.17199 D78 2.01876 0.00000 0.00000 -0.00449 -0.00448 2.01428 D79 0.00052 0.00000 0.00000 -0.00428 -0.00429 -0.00376 D80 2.09702 -0.00002 0.00000 -0.00429 -0.00431 2.09271 D81 0.00058 0.00000 0.00000 -0.00478 -0.00478 -0.00420 D82 -2.01766 0.00000 0.00000 -0.00458 -0.00459 -2.02224 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301515 0.001800 NO RMS Displacement 0.039421 0.001200 NO Predicted change in Energy=-9.039777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554279 -0.002159 0.197086 2 6 0 0.711376 -0.690722 -0.910207 3 6 0 0.713568 0.691577 -0.909693 4 1 0 3.526650 -0.001778 -0.323590 5 1 0 0.367387 -1.341494 -1.702113 6 1 0 0.368602 1.345578 -1.698344 7 1 0 2.708038 -0.003365 1.281960 8 8 0 1.803504 1.146279 -0.178192 9 8 0 1.802752 -1.148563 -0.181471 10 6 0 -0.757679 -0.705492 1.524382 11 1 0 -0.285645 -1.246072 2.341152 12 6 0 -0.758972 0.705805 1.525055 13 1 0 -0.287873 1.246322 2.342437 14 6 0 -1.095861 1.367055 0.357950 15 1 0 -0.959875 2.446105 0.304096 16 6 0 -1.092512 -1.365589 0.355658 17 1 0 -0.956216 -2.444584 0.301154 18 6 0 -2.116866 -0.778539 -0.593827 19 6 0 -2.116637 0.779373 -0.594652 20 1 0 -1.963797 -1.172308 -1.607669 21 1 0 -3.109057 -1.138816 -0.289112 22 1 0 -3.110097 1.140093 -0.294459 23 1 0 -1.959642 1.172208 -1.608289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.257545 0.000000 3 C 2.257088 1.382301 0.000000 4 H 1.103000 2.957115 2.955957 0.000000 5 H 3.191124 1.081178 2.209332 3.698122 0.000000 6 H 3.191588 2.210243 1.081060 3.698457 2.687075 7 H 1.095716 3.043799 3.043714 1.802198 4.021681 8 O 1.422465 2.259018 1.389175 2.075671 3.251735 9 O 1.422090 1.389883 2.258925 2.075364 2.099963 10 C 3.636682 2.843513 3.168768 4.718653 3.475707 11 H 3.769550 3.445838 3.914192 4.814842 4.096772 12 C 3.639004 3.169024 2.845448 4.720669 3.984310 13 H 3.773469 3.915397 3.447750 4.818303 4.846085 14 C 3.901813 3.018075 2.310243 4.868861 3.704212 15 H 4.284242 3.755968 2.711469 5.149274 4.486915 16 C 3.896559 2.304750 3.015787 4.863950 2.523154 17 H 4.277832 2.706342 3.753643 5.143315 2.642311 18 C 4.800823 2.847237 3.205054 5.703127 2.777900 19 C 4.801572 3.202875 2.849038 5.703538 3.448901 20 H 5.003938 2.806230 3.336094 5.758820 2.339222 21 H 5.796702 3.896441 4.283448 6.732507 3.758099 22 H 5.799268 4.281902 3.898730 6.734324 4.498072 23 H 5.001399 3.330490 2.804478 5.755701 3.426742 6 7 8 9 10 6 H 0.000000 7 H 4.021793 0.000000 8 O 2.099887 2.066859 0.000000 9 O 3.252449 2.067039 2.294844 0.000000 10 C 3.982633 3.544424 3.589913 3.108384 0.000000 11 H 4.843781 3.410036 4.054008 3.276360 1.087270 12 C 3.474340 3.547136 3.108271 3.593513 1.411297 13 H 4.094963 3.414940 3.276803 4.059101 2.167835 14 C 2.524571 4.147468 2.956773 3.875728 2.402162 15 H 2.643062 4.517710 3.091668 4.559552 3.385638 16 C 3.701919 4.142205 3.870579 2.952653 1.383386 17 H 4.485361 4.510907 4.554133 3.086179 2.135450 18 C 3.450997 5.234421 4.387138 3.958580 2.517843 19 C 2.777613 5.235631 3.959237 4.387397 2.922652 20 H 3.433374 5.616264 4.648850 4.027591 3.388566 21 H 4.500251 6.131566 5.419153 4.912998 3.000918 22 H 3.756922 6.135412 4.914980 5.420958 3.499748 23 H 2.336426 5.614511 4.025806 4.645147 3.845010 11 12 13 14 15 11 H 0.000000 12 C 2.167920 0.000000 13 H 2.492396 1.087293 0.000000 14 C 3.379050 1.383070 2.146069 0.000000 15 H 4.270405 2.135357 2.458841 1.088918 0.000000 16 C 2.146510 2.401959 3.378878 2.732647 3.814349 17 H 2.459205 3.385527 4.270399 3.814619 4.890692 18 C 3.490854 2.921783 4.008357 2.559668 3.541641 19 C 4.009227 2.518298 3.491262 1.514861 2.218974 20 H 4.291249 3.846150 4.925630 3.326460 4.213742 21 H 3.860239 3.495243 4.535748 3.278877 4.221675 22 H 4.540678 3.004501 3.863865 2.129388 2.585999 23 H 4.924269 3.387770 4.290517 2.156426 2.505905 16 17 18 19 20 16 C 0.000000 17 H 1.088935 0.000000 18 C 1.515074 2.218965 0.000000 19 C 2.559839 3.541601 1.557912 0.000000 20 H 2.156652 2.505496 1.098344 2.204228 0.000000 21 H 2.129227 2.586150 1.098678 2.181215 1.746807 22 H 3.282033 4.224200 2.181118 1.098726 2.895812 23 H 3.324066 4.211178 2.204374 1.098375 2.344520 21 22 23 21 H 0.000000 22 H 2.278915 0.000000 23 H 2.898657 1.746633 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.552211 0.000971 0.276197 2 6 0 0.755601 -0.691942 -0.902182 3 6 0 0.756470 0.690357 -0.904696 4 1 0 3.544580 0.001201 -0.205273 5 1 0 0.444094 -1.344820 -1.705711 6 1 0 0.442626 1.342254 -1.707953 7 1 0 2.662565 0.002326 1.366341 8 8 0 1.815924 1.147801 -0.131321 9 8 0 1.817465 -1.147042 -0.129456 10 6 0 -0.809401 -0.702835 1.471890 11 1 0 -0.369820 -1.241119 2.308056 12 6 0 -0.812049 0.708457 1.469330 13 1 0 -0.374445 1.251269 2.303635 14 6 0 -1.102729 1.366774 0.288226 15 1 0 -0.965719 2.445842 0.237409 16 6 0 -1.096717 -1.365863 0.292228 17 1 0 -0.957339 -2.444836 0.245637 18 6 0 -2.082927 -0.781974 -0.698687 19 6 0 -2.084132 0.775931 -0.703013 20 1 0 -1.889160 -1.177829 -1.704725 21 1 0 -3.086145 -1.142598 -0.432986 22 1 0 -3.089118 1.136291 -0.443506 23 1 0 -1.887192 1.166683 -1.710462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399881 0.9974997 0.9284008 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5648900263 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001034 0.000518 -0.000398 Ang= 0.14 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=164758057. 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) = -500.490424365 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 0.000053263 0.000052565 0.000167745 2 6 0.000019985 -0.000045896 -0.000659157 3 6 -0.000267201 0.000039629 -0.000524560 4 1 -0.000222676 0.000009530 -0.000314666 5 1 -0.000215253 0.000011045 0.000103380 6 1 -0.000174203 -0.000023301 0.000060614 7 1 -0.000089182 -0.000007863 -0.000217744 8 8 0.000287798 0.000449007 0.000786248 9 8 0.000079082 -0.000492092 0.000793206 10 6 -0.000099013 -0.000203550 -0.000189025 11 1 0.000141196 0.000005475 -0.000063643 12 6 -0.000116611 0.000170812 -0.000085285 13 1 0.000127569 -0.000003255 -0.000060297 14 6 0.000032159 0.000070847 0.000084355 15 1 0.000015554 -0.000007903 0.000000300 16 6 -0.000070861 -0.000030161 0.000199480 17 1 0.000056524 0.000017455 -0.000025525 18 6 0.000250463 0.000065999 -0.000070241 19 6 0.000163450 -0.000078824 -0.000063417 20 1 0.000006956 0.000021285 0.000004092 21 1 0.000000989 -0.000023268 0.000035174 22 1 0.000010641 0.000024444 0.000031590 23 1 0.000009370 -0.000021979 0.000007376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793206 RMS 0.000217122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500944 RMS 0.000107672 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 -0.00009 0.00024 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 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09505 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18991 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28656 Eigenvalues --- 0.29607 0.29901 0.30413 0.31513 0.31907 Eigenvalues --- 0.32031 0.32719 0.33947 0.35268 0.35274 Eigenvalues --- 0.35973 0.36064 0.37398 0.38793 0.39099 Eigenvalues --- 0.41533 0.41664 0.43840 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 0.56177 0.56172 0.17477 -0.17477 0.15248 D29 R5 D52 D49 D59 1 -0.15222 -0.12434 -0.11766 0.11762 0.11195 RFO step: Lambda0=5.152037984D-09 Lambda=-4.65012586D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05962757 RMS(Int)= 0.03397979 Iteration 2 RMS(Cart)= 0.04614077 RMS(Int)= 0.00478763 Iteration 3 RMS(Cart)= 0.00295214 RMS(Int)= 0.00400948 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00400948 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00400948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08437 -0.00005 0.00000 0.00960 0.00960 2.09397 R2 2.07060 -0.00023 0.00000 -0.00731 -0.00731 2.06330 R3 2.68807 0.00003 0.00000 -0.00853 -0.00883 2.67924 R4 2.68736 0.00011 0.00000 -0.00160 -0.00269 2.68467 R5 2.61217 0.00021 0.00000 0.00174 0.00122 2.61339 R6 2.04313 -0.00001 0.00000 0.00031 0.00031 2.04344 R7 2.62650 0.00038 0.00000 0.00113 0.00093 2.62743 R8 4.35535 -0.00028 0.00000 0.02489 0.02441 4.37976 R9 2.04291 0.00000 0.00000 0.00232 0.00232 2.04523 R10 2.62516 0.00050 0.00000 0.01331 0.01407 2.63923 R11 4.36573 -0.00028 0.00000 -0.06616 -0.06650 4.29922 R12 2.05464 0.00001 0.00000 -0.00065 -0.00065 2.05399 R13 2.66697 0.00019 0.00000 -0.00039 -0.00135 2.66562 R14 2.61422 -0.00019 0.00000 -0.00397 -0.00442 2.60981 R15 2.05469 0.00001 0.00000 -0.00106 -0.00106 2.05362 R16 2.61362 -0.00012 0.00000 0.00154 0.00108 2.61470 R17 2.05776 -0.00001 0.00000 0.00031 0.00031 2.05806 R18 2.86267 -0.00008 0.00000 0.00102 0.00195 2.86462 R19 2.05779 -0.00001 0.00000 -0.00003 -0.00003 2.05776 R20 2.86308 -0.00011 0.00000 -0.00263 -0.00174 2.86133 R21 2.94403 0.00002 0.00000 -0.00048 0.00187 2.94589 R22 2.07557 -0.00001 0.00000 0.00037 0.00037 2.07594 R23 2.07620 0.00002 0.00000 0.00056 0.00056 2.07676 R24 2.07629 0.00001 0.00000 -0.00031 -0.00031 2.07599 R25 2.07563 -0.00001 0.00000 0.00000 0.00000 2.07562 A1 1.92162 0.00022 0.00000 0.00799 0.00767 1.92929 A2 1.91822 -0.00018 0.00000 0.00573 0.01035 1.92856 A3 1.91824 -0.00017 0.00000 0.00562 0.01029 1.92854 A4 1.91364 -0.00014 0.00000 -0.00266 0.00357 1.91721 A5 1.91435 -0.00014 0.00000 -0.00941 -0.00316 1.91119 A6 1.87726 0.00041 0.00000 -0.00768 -0.02987 1.84739 A7 2.21766 0.00000 0.00000 0.01234 0.01339 2.23105 A8 1.90495 0.00007 0.00000 -0.00130 -0.00918 1.89577 A9 1.86905 0.00000 0.00000 -0.01073 -0.01035 1.85870 A10 2.02149 0.00005 0.00000 0.02323 0.02647 2.04796 A11 1.54782 -0.00002 0.00000 -0.01747 -0.01776 1.53006 A12 1.80303 -0.00021 0.00000 -0.03332 -0.02891 1.77412 A13 2.21954 -0.00002 0.00000 -0.00450 -0.00316 2.21638 A14 1.90578 0.00004 0.00000 -0.00949 -0.01633 1.88946 A15 1.86643 0.00001 0.00000 0.01275 0.01287 1.87930 A16 2.02249 0.00006 0.00000 0.01409 0.01783 2.04032 A17 1.54428 -0.00001 0.00000 0.01347 0.01295 1.55722 A18 1.80274 -0.00017 0.00000 -0.02854 -0.02370 1.77904 A19 1.86373 -0.00028 0.00000 -0.01797 -0.04377 1.81996 A20 1.86397 -0.00026 0.00000 -0.02016 -0.04790 1.81606 A21 2.09120 0.00000 0.00000 -0.00129 -0.00172 2.08948 A22 2.09727 -0.00004 0.00000 -0.00119 -0.00150 2.09577 A23 2.06842 0.00003 0.00000 0.00277 0.00344 2.07186 A24 2.09103 0.00001 0.00000 0.00023 -0.00019 2.09084 A25 2.06909 0.00000 0.00000 -0.00296 -0.00234 2.06674 A26 2.09698 -0.00003 0.00000 0.00105 0.00075 2.09772 A27 1.70365 -0.00004 0.00000 -0.00119 -0.00034 1.70331 A28 1.73634 0.00001 0.00000 0.00118 0.00146 1.73780 A29 1.64014 -0.00005 0.00000 0.01501 0.01376 1.65391 A30 2.07726 0.00001 0.00000 -0.00239 -0.00310 2.07416 A31 2.10517 -0.00001 0.00000 -0.00177 -0.00223 2.10294 A32 2.02359 0.00004 0.00000 -0.00196 -0.00087 2.02273 A33 1.70606 -0.00003 0.00000 -0.02194 -0.02107 1.68499 A34 1.73624 -0.00001 0.00000 0.00035 0.00067 1.73691 A35 1.64237 -0.00005 0.00000 -0.00254 -0.00381 1.63856 A36 2.07693 0.00001 0.00000 0.00081 -0.00006 2.07687 A37 2.10390 0.00000 0.00000 0.00823 0.00770 2.11160 A38 2.02327 0.00003 0.00000 0.00141 0.00251 2.02578 A39 1.96894 0.00004 0.00000 -0.00002 -0.00042 1.96851 A40 1.92340 0.00000 0.00000 -0.00115 -0.00104 1.92236 A41 1.88568 -0.00004 0.00000 0.00212 0.00226 1.88794 A42 1.93692 -0.00001 0.00000 0.00051 0.00080 1.93772 A43 1.90519 -0.00001 0.00000 -0.00008 -0.00013 1.90506 A44 1.83828 0.00002 0.00000 -0.00141 -0.00147 1.83680 A45 1.96894 0.00002 0.00000 -0.00026 -0.00060 1.96834 A46 1.88610 -0.00004 0.00000 -0.00066 -0.00057 1.88553 A47 1.92331 0.00000 0.00000 -0.00111 -0.00100 1.92231 A48 1.90501 0.00000 0.00000 0.00169 0.00162 1.90663 A49 1.93709 -0.00001 0.00000 -0.00089 -0.00062 1.93647 A50 1.83792 0.00001 0.00000 0.00140 0.00135 1.83927 D1 1.96398 -0.00020 0.00000 -0.37126 -0.37416 1.58982 D2 -2.20465 -0.00013 0.00000 -0.35942 -0.35555 -2.56020 D3 -0.12398 -0.00013 0.00000 -0.37673 -0.37451 -0.49849 D4 -1.96560 0.00023 0.00000 0.38556 0.38837 -1.57723 D5 2.20257 0.00015 0.00000 0.37810 0.37425 2.57681 D6 0.12234 0.00016 0.00000 0.39109 0.38876 0.51110 D7 0.00452 -0.00003 0.00000 -0.04216 -0.04208 -0.03756 D8 -2.57089 -0.00021 0.00000 -0.04667 -0.04402 -2.61492 D9 1.77273 -0.00004 0.00000 -0.01559 -0.01541 1.75732 D10 2.57266 0.00021 0.00000 0.02877 0.02644 2.59910 D11 -0.00276 0.00003 0.00000 0.02426 0.02450 0.02174 D12 -1.94232 0.00020 0.00000 0.05534 0.05311 -1.88921 D13 -1.76974 0.00000 0.00000 -0.01562 -0.01572 -1.78545 D14 1.93803 -0.00017 0.00000 -0.02013 -0.01766 1.92037 D15 -0.00153 0.00000 0.00000 0.01095 0.01095 0.00943 D16 -0.07476 -0.00010 0.00000 -0.25839 -0.25435 -0.32911 D17 2.56508 0.00009 0.00000 -0.19920 -0.19723 2.36785 D18 -2.05898 -0.00003 0.00000 -0.22959 -0.22575 -2.28472 D19 -0.99276 0.00000 0.00000 -0.01440 -0.01314 -1.00590 D20 -3.10896 0.00001 0.00000 -0.00924 -0.00753 -3.11649 D21 1.12953 -0.00002 0.00000 -0.01018 -0.00936 1.12017 D22 3.04626 0.00001 0.00000 -0.01871 -0.01889 3.02737 D23 0.93006 0.00002 0.00000 -0.01356 -0.01328 0.91678 D24 -1.11463 0.00000 0.00000 -0.01449 -0.01511 -1.12975 D25 1.01731 -0.00001 0.00000 -0.03523 -0.03976 0.97756 D26 -1.09888 -0.00001 0.00000 -0.03008 -0.03415 -1.13304 D27 3.13961 -0.00003 0.00000 -0.03101 -0.03599 3.10363 D28 0.07910 0.00005 0.00000 0.22021 0.21669 0.29579 D29 -2.56744 -0.00008 0.00000 0.22192 0.22112 -2.34632 D30 2.06054 0.00000 0.00000 0.21703 0.21374 2.27428 D31 0.99537 -0.00001 0.00000 -0.00441 -0.00571 0.98967 D32 3.11128 0.00000 0.00000 -0.00693 -0.00867 3.10261 D33 -1.12737 0.00002 0.00000 -0.00540 -0.00617 -1.13354 D34 -3.04351 -0.00003 0.00000 -0.00158 -0.00124 -3.04476 D35 -0.92761 -0.00002 0.00000 -0.00411 -0.00421 -0.93182 D36 1.11692 0.00000 0.00000 -0.00257 -0.00171 1.11522 D37 -1.01445 0.00002 0.00000 0.01384 0.01807 -0.99638 D38 1.10145 0.00002 0.00000 0.01132 0.01511 1.11656 D39 -3.13720 0.00005 0.00000 0.01285 0.01761 -3.11959 D40 0.00000 0.00000 0.00000 -0.00081 -0.00082 -0.00082 D41 2.89862 -0.00005 0.00000 -0.00836 -0.00875 2.88987 D42 -2.89772 0.00004 0.00000 -0.00198 -0.00160 -2.89932 D43 0.00089 -0.00001 0.00000 -0.00953 -0.00952 -0.00863 D44 -1.74753 0.00006 0.00000 0.00353 0.00271 -1.74482 D45 0.09195 0.00002 0.00000 -0.00925 -0.00932 0.08263 D46 2.80000 0.00014 0.00000 0.01822 0.01864 2.81864 D47 1.14932 0.00002 0.00000 0.00469 0.00346 1.15278 D48 2.98880 -0.00002 0.00000 -0.00809 -0.00857 2.98023 D49 -0.58634 0.00010 0.00000 0.01938 0.01939 -0.56694 D50 -1.14872 0.00000 0.00000 -0.00814 -0.00704 -1.15576 D51 -2.98695 0.00001 0.00000 -0.00812 -0.00765 -2.99460 D52 0.58309 -0.00008 0.00000 0.00849 0.00854 0.59162 D53 1.74904 -0.00005 0.00000 -0.01585 -0.01513 1.73391 D54 -0.08918 -0.00003 0.00000 -0.01582 -0.01575 -0.10493 D55 -2.80233 -0.00013 0.00000 0.00079 0.00044 -2.80189 D56 1.21671 0.00000 0.00000 -0.01129 -0.01093 1.20578 D57 -2.95873 -0.00001 0.00000 -0.00979 -0.00967 -2.96840 D58 -0.95907 -0.00001 0.00000 -0.00908 -0.00891 -0.96798 D59 -0.55074 0.00008 0.00000 -0.01883 -0.01860 -0.56934 D60 1.55700 0.00007 0.00000 -0.01732 -0.01733 1.53967 D61 -2.72652 0.00007 0.00000 -0.01661 -0.01657 -2.74310 D62 3.00675 -0.00001 0.00000 -0.00260 -0.00235 3.00440 D63 -1.16869 -0.00002 0.00000 -0.00109 -0.00109 -1.16978 D64 0.83097 -0.00002 0.00000 -0.00038 -0.00033 0.83064 D65 -1.21421 -0.00001 0.00000 -0.00324 -0.00354 -1.21775 D66 0.96140 0.00000 0.00000 -0.00346 -0.00360 0.95780 D67 2.96130 0.00000 0.00000 -0.00458 -0.00465 2.95665 D68 0.55722 -0.00009 0.00000 -0.02904 -0.02931 0.52791 D69 2.73284 -0.00007 0.00000 -0.02926 -0.02937 2.70346 D70 -1.55045 -0.00007 0.00000 -0.03038 -0.03042 -1.58088 D71 -3.00522 0.00002 0.00000 -0.00257 -0.00278 -3.00801 D72 -0.82961 0.00004 0.00000 -0.00280 -0.00285 -0.83245 D73 1.17029 0.00004 0.00000 -0.00391 -0.00390 1.16639 D74 -0.00379 0.00001 0.00000 0.02720 0.02717 0.02338 D75 -2.10071 0.00004 0.00000 0.02704 0.02716 -2.07354 D76 2.16444 0.00002 0.00000 0.02485 0.02493 2.18936 D77 -2.17199 -0.00002 0.00000 0.02834 0.02825 -2.14375 D78 2.01428 0.00001 0.00000 0.02818 0.02824 2.04252 D79 -0.00376 0.00000 0.00000 0.02599 0.02600 0.02224 D80 2.09271 -0.00003 0.00000 0.02981 0.02966 2.12237 D81 -0.00420 0.00000 0.00000 0.02965 0.02965 0.02545 D82 -2.02224 -0.00001 0.00000 0.02746 0.02741 -1.99483 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.695411 0.001800 NO RMS Displacement 0.102549 0.001200 NO Predicted change in Energy=-5.081895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.609648 0.009832 0.129172 2 6 0 0.733713 -0.690955 -0.819748 3 6 0 0.718756 0.691908 -0.817700 4 1 0 3.381785 0.005410 -0.665579 5 1 0 0.418768 -1.356436 -1.611735 6 1 0 0.415964 1.341048 -1.629045 7 1 0 3.076033 0.012410 1.116397 8 8 0 1.763863 1.139591 -0.006602 9 8 0 1.763717 -1.124988 0.007202 10 6 0 -0.828942 -0.709853 1.539505 11 1 0 -0.382904 -1.251815 2.369404 12 6 0 -0.819201 0.700698 1.539575 13 1 0 -0.366826 1.237562 2.369103 14 6 0 -1.109715 1.361205 0.358986 15 1 0 -0.969846 2.440268 0.312581 16 6 0 -1.137342 -1.371078 0.366915 17 1 0 -0.999525 -2.450107 0.317445 18 6 0 -2.111552 -0.778353 -0.629201 19 6 0 -2.109660 0.780525 -0.621245 20 1 0 -1.906977 -1.167567 -1.635906 21 1 0 -3.119147 -1.138957 -0.379285 22 1 0 -3.108727 1.142362 -0.342351 23 1 0 -1.926461 1.178204 -1.628574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.216006 0.000000 3 C 2.221997 1.382945 0.000000 4 H 1.108081 2.742440 2.754296 0.000000 5 H 3.114065 1.081341 2.217250 3.395483 0.000000 6 H 3.110581 2.210196 1.082288 3.392388 2.697542 7 H 1.091849 3.119269 3.123973 1.808029 4.046912 8 O 1.417795 2.252402 1.396621 2.082856 3.258202 9 O 1.420667 1.390374 2.252447 2.085325 2.117407 10 C 3.785616 2.829898 3.149081 4.806684 3.450386 11 H 3.945347 3.425214 3.892216 4.996460 4.062399 12 C 3.771411 3.148753 2.814628 4.795249 3.961707 13 H 3.922246 3.885761 3.410563 4.977909 4.815917 14 C 3.963924 2.999834 2.275051 4.802238 3.688574 15 H 4.330524 3.740166 2.680611 5.081537 4.477298 16 C 4.000421 2.317668 3.017337 4.835626 2.517290 17 H 4.371828 2.718812 3.756767 5.117790 2.632376 18 C 4.846245 2.852977 3.194971 5.549086 2.775261 19 C 4.840348 3.207714 2.836615 5.546056 3.455521 20 H 4.990157 2.804731 3.319876 5.503491 2.333526 21 H 5.864924 3.903747 4.274782 6.607091 3.752742 22 H 5.848485 4.284076 3.883103 6.597264 4.505392 23 H 5.003104 3.350296 2.809123 5.520895 3.453228 6 7 8 9 10 6 H 0.000000 7 H 4.047061 0.000000 8 O 2.118901 2.062390 0.000000 9 O 3.251935 2.060622 2.264621 0.000000 10 C 3.974380 3.993684 3.540272 3.040093 0.000000 11 H 4.832052 3.890056 3.996603 3.194380 1.086925 12 C 3.460612 3.978148 3.042287 3.514649 1.410584 13 H 4.075372 3.863101 3.192712 3.962251 2.166613 14 C 2.506067 4.462444 2.905206 3.815956 2.400362 15 H 2.626531 4.786413 3.044143 4.502963 3.383557 16 C 3.708402 4.497587 3.854863 2.933615 1.381049 17 H 4.490578 4.828300 4.541723 3.080210 2.133310 18 C 3.446721 5.530231 4.368636 3.942445 2.520529 19 C 2.776440 5.522754 3.938388 4.362221 2.920669 20 H 3.418954 5.813596 4.631703 4.021891 3.384508 21 H 4.495479 6.476338 5.401338 4.898155 3.018431 22 H 3.757460 6.454146 4.884145 5.385516 3.488482 23 H 2.348079 5.823993 4.031226 4.647351 3.847861 11 12 13 14 15 11 H 0.000000 12 C 2.165936 0.000000 13 H 2.489430 1.086730 0.000000 14 C 3.376079 1.383639 2.146565 0.000000 15 H 4.266908 2.134084 2.457523 1.089079 0.000000 16 C 2.143213 2.401792 3.377493 2.732435 3.815412 17 H 2.454926 3.384330 4.267143 3.813131 4.890467 18 C 3.493425 2.925979 4.012207 2.560839 3.542593 19 C 4.007003 2.518095 3.491208 1.515893 2.219449 20 H 4.286304 3.841529 4.919025 3.318118 4.206101 21 H 3.880084 3.515125 4.558152 3.291454 4.231905 22 H 4.529439 2.996439 3.857339 2.129745 2.586176 23 H 4.926600 3.389868 4.291551 2.156609 2.505195 16 17 18 19 20 16 C 0.000000 17 H 1.088918 0.000000 18 C 1.514152 2.219798 0.000000 19 C 2.559543 3.542672 1.558899 0.000000 20 H 2.155236 2.506782 1.098541 2.205829 0.000000 21 H 2.130316 2.587923 1.098973 2.182205 1.746216 22 H 3.272125 4.217807 2.183068 1.098564 2.907449 23 H 3.332195 4.220289 2.204794 1.098372 2.345863 21 22 23 21 H 0.000000 22 H 2.281641 0.000000 23 H 2.890061 1.747401 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.627001 -0.007559 0.125642 2 6 0 0.767766 -0.685174 -0.871737 3 6 0 0.760613 0.697617 -0.852414 4 1 0 3.415859 -0.006555 -0.652525 5 1 0 0.465997 -1.338741 -1.678635 6 1 0 0.478866 1.358716 -1.661682 7 1 0 3.072251 -0.020190 1.122501 8 8 0 1.790724 1.128827 -0.013677 9 8 0 1.777436 -1.135705 -0.028690 10 6 0 -0.844887 -0.724508 1.453371 11 1 0 -0.419716 -1.279524 2.285592 12 6 0 -0.827148 0.685848 1.471593 13 1 0 -0.389513 1.209521 2.317303 14 6 0 -1.088689 1.362891 0.293601 15 1 0 -0.941743 2.441603 0.263907 16 6 0 -1.131979 -1.369063 0.266179 17 1 0 -0.999263 -2.448183 0.205923 18 6 0 -2.081364 -0.758056 -0.742778 19 6 0 -2.070798 0.800560 -0.714952 20 1 0 -1.857596 -1.135765 -1.749781 21 1 0 -3.096084 -1.115785 -0.518922 22 1 0 -3.073512 1.164785 -0.452754 23 1 0 -1.863923 1.209802 -1.713022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9703319 0.9967484 0.9245788 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 649.6754782254 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007258 0.000973 0.002888 Ang= -0.90 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=164758057. 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) = -500.489857676 A.U. after 14 cycles NFock= 14 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 -0.001608413 -0.000517899 0.003436367 2 6 -0.004383695 -0.001609770 -0.000122430 3 6 -0.001110784 0.001703463 -0.000979390 4 1 -0.002318434 -0.000184770 0.000322175 5 1 0.000189143 0.000040879 -0.000218345 6 1 -0.000116906 0.000102214 0.000107685 7 1 -0.000725059 0.000250300 0.000708820 8 8 0.003599203 0.002167622 -0.001692400 9 8 0.006106492 -0.001869333 -0.001865440 10 6 -0.000338859 0.000006386 0.000855154 11 1 0.000081516 0.000000796 -0.000024999 12 6 -0.000135141 0.000248151 -0.000086973 13 1 0.000198884 -0.000019984 -0.000054212 14 6 -0.000343956 0.000070217 0.000175811 15 1 0.000054264 -0.000056617 -0.000185397 16 6 0.000481130 -0.000406791 -0.000732515 17 1 -0.000297458 -0.000022874 0.000005606 18 6 -0.000174874 0.000519075 -0.000000996 19 6 0.000568519 -0.000409167 -0.000017434 20 1 0.000054280 0.000130885 0.000112208 21 1 0.000149121 0.000006965 0.000073193 22 1 0.000065814 -0.000027048 0.000108678 23 1 0.000005216 -0.000122699 0.000074832 ------------------------------------------------------------------- Cartesian Forces: Max 0.006106492 RMS 0.001297583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003177950 RMS 0.000592176 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 0.00023 0.00185 0.00297 0.00415 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02368 0.02529 0.02832 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05187 Eigenvalues --- 0.05189 0.05472 0.07197 0.07202 0.07502 Eigenvalues --- 0.07548 0.07930 0.08523 0.09185 0.09355 Eigenvalues --- 0.09512 0.09996 0.10655 0.10954 0.11802 Eigenvalues --- 0.11869 0.12541 0.14557 0.18544 0.18958 Eigenvalues --- 0.22659 0.25177 0.25515 0.25887 0.28310 Eigenvalues --- 0.28655 0.29879 0.30408 0.31509 0.31773 Eigenvalues --- 0.31910 0.32732 0.33951 0.35263 0.35271 Eigenvalues --- 0.35972 0.36063 0.36906 0.38790 0.39040 Eigenvalues --- 0.41429 0.41520 0.43837 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 0.56309 0.56065 -0.17533 0.17441 -0.15632 D17 R5 D49 D52 D59 1 0.15454 -0.12352 0.11776 -0.11772 0.11204 RFO step: Lambda0=1.140904846D-05 Lambda=-1.85797705D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05536769 RMS(Int)= 0.00370238 Iteration 2 RMS(Cart)= 0.00443610 RMS(Int)= 0.00123307 Iteration 3 RMS(Cart)= 0.00000804 RMS(Int)= 0.00123306 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09397 -0.00185 0.00000 -0.00769 -0.00769 2.08628 R2 2.06330 0.00033 0.00000 0.00361 0.00361 2.06690 R3 2.67924 -0.00002 0.00000 0.00592 0.00591 2.68515 R4 2.68467 -0.00078 0.00000 -0.00008 -0.00041 2.68426 R5 2.61339 0.00216 0.00000 0.00156 0.00138 2.61476 R6 2.04344 0.00008 0.00000 -0.00011 -0.00011 2.04333 R7 2.62743 0.00318 0.00000 0.00704 0.00691 2.63433 R8 4.37976 -0.00022 0.00000 -0.01746 -0.01761 4.36215 R9 2.04523 0.00001 0.00000 -0.00150 -0.00150 2.04373 R10 2.63923 0.00177 0.00000 -0.00463 -0.00436 2.63487 R11 4.29922 -0.00025 0.00000 0.04375 0.04366 4.34289 R12 2.05399 0.00001 0.00000 0.00030 0.00030 2.05429 R13 2.66562 0.00053 0.00000 0.00272 0.00237 2.66799 R14 2.60981 0.00079 0.00000 0.00307 0.00292 2.61273 R15 2.05362 0.00003 0.00000 0.00063 0.00063 2.05425 R16 2.61470 0.00015 0.00000 -0.00135 -0.00153 2.61317 R17 2.05806 -0.00004 0.00000 -0.00036 -0.00036 2.05770 R18 2.86462 -0.00032 0.00000 -0.00273 -0.00242 2.86220 R19 2.05776 -0.00002 0.00000 -0.00004 -0.00004 2.05772 R20 2.86133 -0.00007 0.00000 0.00029 0.00056 2.86189 R21 2.94589 -0.00024 0.00000 -0.00350 -0.00276 2.94313 R22 2.07594 -0.00014 0.00000 -0.00037 -0.00037 2.07558 R23 2.07676 -0.00012 0.00000 -0.00047 -0.00047 2.07629 R24 2.07599 -0.00004 0.00000 0.00031 0.00031 2.07630 R25 2.07562 -0.00011 0.00000 -0.00031 -0.00031 2.07531 A1 1.92929 0.00123 0.00000 0.00317 0.00301 1.93230 A2 1.92856 -0.00160 0.00000 -0.01552 -0.01388 1.91468 A3 1.92854 -0.00178 0.00000 -0.01650 -0.01483 1.91370 A4 1.91721 -0.00025 0.00000 -0.00460 -0.00301 1.91420 A5 1.91119 0.00002 0.00000 0.00240 0.00404 1.91523 A6 1.84739 0.00242 0.00000 0.03211 0.02539 1.87278 A7 2.23105 -0.00025 0.00000 -0.00857 -0.00826 2.22279 A8 1.89577 -0.00029 0.00000 0.00794 0.00545 1.90122 A9 1.85870 -0.00005 0.00000 0.00741 0.00756 1.86626 A10 2.04796 0.00018 0.00000 -0.01684 -0.01578 2.03218 A11 1.53006 0.00036 0.00000 0.01252 0.01241 1.54247 A12 1.77412 0.00049 0.00000 0.01380 0.01503 1.78915 A13 2.21638 -0.00018 0.00000 0.00272 0.00317 2.21955 A14 1.88946 0.00011 0.00000 0.01402 0.01190 1.90135 A15 1.87930 -0.00019 0.00000 -0.00917 -0.00915 1.87015 A16 2.04032 0.00000 0.00000 -0.01018 -0.00910 2.03122 A17 1.55722 0.00026 0.00000 -0.00775 -0.00797 1.54926 A18 1.77904 0.00004 0.00000 0.00445 0.00601 1.78505 A19 1.81996 -0.00049 0.00000 0.03538 0.02746 1.84742 A20 1.81606 -0.00058 0.00000 0.04048 0.03169 1.84775 A21 2.08948 0.00007 0.00000 0.00075 0.00060 2.09008 A22 2.09577 0.00003 0.00000 0.00050 0.00040 2.09616 A23 2.07186 -0.00011 0.00000 -0.00241 -0.00219 2.06967 A24 2.09084 -0.00006 0.00000 -0.00065 -0.00078 2.09006 A25 2.06674 0.00013 0.00000 0.00165 0.00184 2.06859 A26 2.09772 -0.00006 0.00000 -0.00065 -0.00074 2.09698 A27 1.70331 0.00022 0.00000 -0.00258 -0.00229 1.70102 A28 1.73780 -0.00017 0.00000 -0.00282 -0.00275 1.73505 A29 1.65391 -0.00013 0.00000 -0.00686 -0.00726 1.64665 A30 2.07416 0.00012 0.00000 0.00344 0.00320 2.07735 A31 2.10294 -0.00021 0.00000 0.00126 0.00111 2.10405 A32 2.02273 0.00012 0.00000 0.00052 0.00085 2.02358 A33 1.68499 0.00017 0.00000 0.01093 0.01120 1.69619 A34 1.73691 0.00005 0.00000 0.00022 0.00032 1.73723 A35 1.63856 -0.00013 0.00000 0.00126 0.00086 1.63941 A36 2.07687 0.00014 0.00000 0.00133 0.00103 2.07790 A37 2.11160 -0.00032 0.00000 -0.00361 -0.00375 2.10785 A38 2.02578 0.00014 0.00000 -0.00277 -0.00241 2.02337 A39 1.96851 0.00018 0.00000 0.00107 0.00095 1.96946 A40 1.92236 -0.00004 0.00000 -0.00022 -0.00018 1.92218 A41 1.88794 -0.00012 0.00000 -0.00139 -0.00135 1.88659 A42 1.93772 -0.00007 0.00000 -0.00097 -0.00089 1.93684 A43 1.90506 -0.00004 0.00000 0.00052 0.00051 1.90557 A44 1.83680 0.00008 0.00000 0.00097 0.00095 1.83776 A45 1.96834 0.00035 0.00000 0.00138 0.00129 1.96964 A46 1.88553 -0.00018 0.00000 -0.00106 -0.00103 1.88450 A47 1.92231 -0.00005 0.00000 0.00122 0.00124 1.92355 A48 1.90663 -0.00012 0.00000 -0.00110 -0.00114 1.90550 A49 1.93647 -0.00012 0.00000 -0.00016 -0.00008 1.93639 A50 1.83927 0.00010 0.00000 -0.00046 -0.00047 1.83880 D1 1.58982 -0.00022 0.00000 0.18930 0.18825 1.77807 D2 -2.56020 0.00010 0.00000 0.17993 0.18098 -2.37922 D3 -0.49849 0.00134 0.00000 0.19841 0.19870 -0.29979 D4 -1.57723 -0.00021 0.00000 -0.20122 -0.20021 -1.77745 D5 2.57681 -0.00060 0.00000 -0.19603 -0.19700 2.37981 D6 0.51110 -0.00165 0.00000 -0.20968 -0.21005 0.30105 D7 -0.03756 0.00025 0.00000 0.03146 0.03152 -0.00604 D8 -2.61492 0.00036 0.00000 0.02186 0.02264 -2.59228 D9 1.75732 0.00035 0.00000 0.01463 0.01464 1.77197 D10 2.59910 -0.00049 0.00000 -0.01028 -0.01084 2.58826 D11 0.02174 -0.00039 0.00000 -0.01987 -0.01972 0.00201 D12 -1.88921 -0.00039 0.00000 -0.02711 -0.02772 -1.91693 D13 -1.78545 -0.00008 0.00000 0.01221 0.01226 -1.77319 D14 1.92037 0.00002 0.00000 0.00261 0.00338 1.92375 D15 0.00943 0.00001 0.00000 -0.00462 -0.00462 0.00481 D16 -0.32911 0.00167 0.00000 0.13992 0.14097 -0.18814 D17 2.36785 0.00089 0.00000 0.10492 0.10543 2.47328 D18 -2.28472 0.00161 0.00000 0.12264 0.12360 -2.16112 D19 -1.00590 0.00010 0.00000 0.00519 0.00560 -1.00030 D20 -3.11649 -0.00010 0.00000 0.00087 0.00143 -3.11506 D21 1.12017 -0.00022 0.00000 0.00339 0.00367 1.12384 D22 3.02737 0.00025 0.00000 0.00853 0.00844 3.03581 D23 0.91678 0.00005 0.00000 0.00421 0.00428 0.92106 D24 -1.12975 -0.00007 0.00000 0.00673 0.00651 -1.12323 D25 0.97756 -0.00004 0.00000 0.02227 0.02079 0.99835 D26 -1.13304 -0.00023 0.00000 0.01795 0.01663 -1.11641 D27 3.10363 -0.00036 0.00000 0.02047 0.01886 3.12249 D28 0.29579 -0.00114 0.00000 -0.11015 -0.11091 0.18487 D29 -2.34632 -0.00098 0.00000 -0.12237 -0.12229 -2.46861 D30 2.27428 -0.00130 0.00000 -0.11316 -0.11391 2.16037 D31 0.98967 -0.00001 0.00000 0.00303 0.00263 0.99230 D32 3.10261 0.00013 0.00000 0.00519 0.00464 3.10725 D33 -1.13354 0.00019 0.00000 0.00362 0.00337 -1.13017 D34 -3.04476 -0.00015 0.00000 0.00068 0.00083 -3.04392 D35 -0.93182 -0.00001 0.00000 0.00284 0.00285 -0.92897 D36 1.11522 0.00005 0.00000 0.00128 0.00158 1.11679 D37 -0.99638 -0.00008 0.00000 -0.01114 -0.00982 -1.00620 D38 1.11656 0.00006 0.00000 -0.00898 -0.00781 1.10875 D39 -3.11959 0.00012 0.00000 -0.01055 -0.00908 -3.12867 D40 -0.00082 0.00001 0.00000 0.00220 0.00219 0.00137 D41 2.88987 0.00004 0.00000 0.00363 0.00351 2.89338 D42 -2.89932 0.00006 0.00000 0.00742 0.00754 -2.89178 D43 -0.00863 0.00009 0.00000 0.00885 0.00886 0.00023 D44 -1.74482 -0.00003 0.00000 0.00351 0.00325 -1.74158 D45 0.08263 0.00016 0.00000 0.01071 0.01070 0.09333 D46 2.81864 0.00008 0.00000 -0.00407 -0.00395 2.81469 D47 1.15278 -0.00007 0.00000 -0.00170 -0.00209 1.15068 D48 2.98023 0.00012 0.00000 0.00550 0.00536 2.98559 D49 -0.56694 0.00004 0.00000 -0.00928 -0.00929 -0.57623 D50 -1.15576 -0.00011 0.00000 0.00131 0.00164 -1.15412 D51 -2.99460 -0.00008 0.00000 0.00520 0.00535 -2.98924 D52 0.59162 -0.00017 0.00000 -0.00812 -0.00811 0.58351 D53 1.73391 -0.00008 0.00000 0.00275 0.00296 1.73688 D54 -0.10493 -0.00005 0.00000 0.00664 0.00667 -0.09825 D55 -2.80189 -0.00015 0.00000 -0.00668 -0.00679 -2.80868 D56 1.20578 0.00020 0.00000 0.00104 0.00118 1.20696 D57 -2.96840 0.00014 0.00000 -0.00019 -0.00014 -2.96853 D58 -0.96798 0.00014 0.00000 -0.00068 -0.00062 -0.96859 D59 -0.56934 0.00006 0.00000 0.00806 0.00813 -0.56121 D60 1.53967 0.00000 0.00000 0.00683 0.00682 1.54649 D61 -2.74310 0.00000 0.00000 0.00634 0.00634 -2.73676 D62 3.00440 -0.00003 0.00000 -0.00559 -0.00551 2.99889 D63 -1.16978 -0.00009 0.00000 -0.00683 -0.00682 -1.17660 D64 0.83064 -0.00009 0.00000 -0.00732 -0.00730 0.82334 D65 -1.21775 -0.00007 0.00000 -0.00308 -0.00318 -1.22093 D66 0.95780 -0.00006 0.00000 -0.00373 -0.00378 0.95402 D67 2.95665 -0.00005 0.00000 -0.00346 -0.00349 2.95316 D68 0.52791 0.00000 0.00000 0.00997 0.00988 0.53780 D69 2.70346 0.00001 0.00000 0.00931 0.00928 2.71275 D70 -1.58088 0.00001 0.00000 0.00959 0.00958 -1.57130 D71 -3.00801 -0.00008 0.00000 -0.00349 -0.00355 -3.01156 D72 -0.83245 -0.00007 0.00000 -0.00415 -0.00415 -0.83661 D73 1.16639 -0.00006 0.00000 -0.00387 -0.00386 1.16253 D74 0.02338 -0.00004 0.00000 -0.00876 -0.00876 0.01462 D75 -2.07354 0.00004 0.00000 -0.00756 -0.00751 -2.08105 D76 2.18936 0.00006 0.00000 -0.00625 -0.00622 2.18314 D77 -2.14375 -0.00007 0.00000 -0.00852 -0.00855 -2.15230 D78 2.04252 0.00002 0.00000 -0.00732 -0.00730 2.03521 D79 0.02224 0.00004 0.00000 -0.00602 -0.00601 0.01623 D80 2.12237 -0.00010 0.00000 -0.00945 -0.00950 2.11287 D81 0.02545 -0.00001 0.00000 -0.00825 -0.00826 0.01719 D82 -1.99483 0.00001 0.00000 -0.00695 -0.00696 -2.00179 Item Value Threshold Converged? Maximum Force 0.003178 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.358819 0.001800 NO RMS Displacement 0.055339 0.001200 NO Predicted change in Energy=-1.227330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582019 0.003148 0.173365 2 6 0 0.718819 -0.693704 -0.869098 3 6 0 0.715832 0.689964 -0.871112 4 1 0 3.465371 0.002128 -0.488852 5 1 0 0.390737 -1.351664 -1.661955 6 1 0 0.388855 1.341529 -1.669973 7 1 0 2.886154 0.006621 1.223982 8 8 0 1.782018 1.145946 -0.096881 9 8 0 1.785227 -1.142555 -0.091525 10 6 0 -0.790990 -0.707268 1.530620 11 1 0 -0.327189 -1.248193 2.351621 12 6 0 -0.785421 0.704560 1.529956 13 1 0 -0.316246 1.242542 2.349807 14 6 0 -1.104681 1.365556 0.358045 15 1 0 -0.965012 2.444146 0.304980 16 6 0 -1.114955 -1.368025 0.360143 17 1 0 -0.980435 -2.447301 0.307523 18 6 0 -2.114614 -0.777086 -0.611978 19 6 0 -2.116841 0.780334 -0.604812 20 1 0 -1.933347 -1.165298 -1.623315 21 1 0 -3.114203 -1.140776 -0.336751 22 1 0 -3.112581 1.138472 -0.309103 23 1 0 -1.953094 1.177834 -1.615376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245851 0.000000 3 C 2.246175 1.383673 0.000000 4 H 1.104013 2.858727 2.859931 0.000000 5 H 3.163168 1.081282 2.213451 3.558412 0.000000 6 H 3.162139 2.211888 1.081494 3.557245 2.693205 7 H 1.093758 3.093345 3.093004 1.808124 4.049775 8 O 1.420922 2.260758 1.394312 2.072592 3.259321 9 O 1.420450 1.394028 2.260418 2.071486 2.110587 10 C 3.704594 2.835199 3.160869 4.764254 3.464717 11 H 3.843714 3.431417 3.902609 4.900520 4.078592 12 C 3.697562 3.158059 2.831802 4.757965 3.974884 13 H 3.830527 3.896377 3.427076 4.888480 4.829489 14 C 3.934719 3.011907 2.298156 4.843712 3.701346 15 H 4.307809 3.749646 2.699182 5.120734 4.484982 16 C 3.947483 2.308348 3.017134 4.855667 2.521162 17 H 4.325943 2.710536 3.756187 5.138007 2.638063 18 C 4.825338 2.846296 3.198564 5.635474 2.776576 19 C 4.825853 3.206805 2.846598 5.637388 3.457010 20 H 4.998185 2.797360 3.320535 5.638798 2.331864 21 H 5.832300 3.895552 4.278589 6.679833 3.753032 22 H 5.826680 4.283700 3.895351 6.677802 4.506021 23 H 5.014651 3.346446 2.813381 5.657836 3.448779 6 7 8 9 10 6 H 0.000000 7 H 4.048884 0.000000 8 O 2.110397 2.064427 0.000000 9 O 3.257610 2.064753 2.288510 0.000000 10 C 3.979121 3.758331 3.564202 3.075341 0.000000 11 H 4.836589 3.629284 4.021917 3.231473 1.087085 12 C 3.467593 3.749827 3.071346 3.556580 1.411838 13 H 4.082352 3.612527 3.224644 4.008114 2.167535 14 C 2.518747 4.303873 2.930566 3.852830 2.402069 15 H 2.636126 4.649470 3.064798 4.537119 3.385836 16 C 3.704659 4.317957 3.862820 2.943790 1.382596 17 H 4.487837 4.670348 4.550398 3.083908 2.135316 18 C 3.446047 5.384481 4.375742 3.951354 2.519441 19 C 2.779932 5.382665 3.948768 4.380308 2.920772 20 H 3.417452 5.719098 4.634197 4.021777 3.385569 21 H 4.495635 6.305291 5.409216 4.905564 3.012030 22 H 3.762081 6.294145 4.899203 5.407305 3.490146 23 H 2.348298 5.731668 4.032109 4.656326 3.847257 11 12 13 14 15 11 H 0.000000 12 C 2.167568 0.000000 13 H 2.490760 1.087063 0.000000 14 C 3.377946 1.382830 2.145665 0.000000 15 H 4.269534 2.135177 2.458875 1.088889 0.000000 16 C 2.144976 2.402637 3.378130 2.733602 3.815518 17 H 2.458237 3.386237 4.269311 3.815215 4.891472 18 C 3.492814 2.924023 4.010635 2.559653 3.541007 19 C 4.007277 2.517073 3.490781 1.514611 2.218716 20 H 4.287975 3.841513 4.919187 3.319291 4.205244 21 H 3.873801 3.509001 4.552621 3.286734 4.228771 22 H 4.531449 2.997681 3.860067 2.127984 2.587264 23 H 4.926077 3.388298 4.290237 2.156255 2.503522 16 17 18 19 20 16 C 0.000000 17 H 1.088899 0.000000 18 C 1.514446 2.218437 0.000000 19 C 2.559367 3.541384 1.557438 0.000000 20 H 2.155219 2.505934 1.098348 2.203747 0.000000 21 H 2.129389 2.583614 1.098726 2.181113 1.746503 22 H 3.274283 4.217113 2.181062 1.098729 2.902603 23 H 3.329647 4.217251 2.203317 1.098207 2.343228 21 22 23 21 H 0.000000 22 H 2.279416 0.000000 23 H 2.891195 1.747086 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590441 -0.000658 0.208578 2 6 0 0.757503 -0.692457 -0.889419 3 6 0 0.756242 0.691214 -0.887929 4 1 0 3.492674 -0.001113 -0.427676 5 1 0 0.451823 -1.347967 -1.693184 6 1 0 0.453417 1.345238 -1.694265 7 1 0 2.863904 -0.000262 1.267599 8 8 0 1.800013 1.143850 -0.081847 9 8 0 1.800310 -1.144660 -0.082337 10 6 0 -0.821459 -0.710231 1.465345 11 1 0 -0.382377 -1.253848 2.298077 12 6 0 -0.814174 0.701585 1.468507 13 1 0 -0.368389 1.236868 2.303045 14 6 0 -1.098427 1.365985 0.289528 15 1 0 -0.955976 2.444528 0.243345 16 6 0 -1.112048 -1.367577 0.284233 17 1 0 -0.977354 -2.446886 0.232746 18 6 0 -2.082306 -0.772874 -0.715004 19 6 0 -2.082865 0.784524 -0.703865 20 1 0 -1.872176 -1.158729 -1.721647 21 1 0 -3.089912 -1.135989 -0.469900 22 1 0 -3.086351 1.143177 -0.436302 23 1 0 -1.889325 1.184398 -1.708206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526361 0.9972133 0.9258446 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 648.8375596743 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005014 -0.001381 -0.001942 Ang= 0.64 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=164758057. 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) = -500.490574520 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 -0.000332046 0.000256676 -0.001260811 2 6 0.001071465 0.000386684 0.000480781 3 6 0.000762862 -0.000365049 0.000240688 4 1 0.000625205 0.000066868 0.000283032 5 1 -0.000023967 0.000004155 0.000025374 6 1 -0.000124265 0.000019398 0.000093421 7 1 -0.000253563 -0.000066732 -0.000131367 8 8 -0.000686578 -0.000298979 0.000116878 9 8 -0.001177104 -0.000024952 0.000128008 10 6 -0.000011407 0.000063556 -0.000173717 11 1 -0.000017254 0.000004645 0.000017050 12 6 0.000118254 -0.000097705 -0.000074228 13 1 -0.000007162 -0.000006913 0.000006208 14 6 -0.000076736 -0.000059529 0.000154619 15 1 0.000045574 0.000006595 0.000024001 16 6 0.000143295 0.000127263 0.000090306 17 1 0.000019781 -0.000006257 0.000068781 18 6 -0.000032400 -0.000079360 0.000001932 19 6 -0.000031692 0.000063460 -0.000006652 20 1 -0.000024483 -0.000016570 -0.000019898 21 1 -0.000005653 -0.000006742 0.000006302 22 1 -0.000011243 0.000006984 -0.000052762 23 1 0.000029119 0.000022501 -0.000017947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260811 RMS 0.000313941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058092 RMS 0.000158694 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00024 0.00189 0.00395 0.00467 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02372 0.02529 0.02833 0.03217 0.03487 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09194 0.09438 Eigenvalues --- 0.09534 0.10114 0.10657 0.10961 0.11802 Eigenvalues --- 0.11867 0.12629 0.14564 0.18599 0.18981 Eigenvalues --- 0.23113 0.25512 0.25761 0.25890 0.28656 Eigenvalues --- 0.29138 0.29884 0.30411 0.31511 0.31911 Eigenvalues --- 0.31960 0.32746 0.33963 0.35267 0.35273 Eigenvalues --- 0.35972 0.36064 0.37262 0.38792 0.39083 Eigenvalues --- 0.41528 0.41588 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56324 -0.56053 -0.17449 0.17438 0.15710 D17 R5 D52 D49 D59 1 -0.15612 0.12387 0.11784 -0.11743 -0.11222 RFO step: Lambda0=7.140275513D-07 Lambda=-3.00367279D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01124547 RMS(Int)= 0.00008521 Iteration 2 RMS(Cart)= 0.00009842 RMS(Int)= 0.00003052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08628 0.00033 0.00000 0.00108 0.00108 2.08736 R2 2.06690 -0.00020 0.00000 -0.00049 -0.00049 2.06642 R3 2.68515 -0.00034 0.00000 0.00016 0.00016 2.68531 R4 2.68426 -0.00002 0.00000 -0.00087 -0.00087 2.68340 R5 2.61476 -0.00034 0.00000 -0.00049 -0.00051 2.61426 R6 2.04333 -0.00001 0.00000 0.00067 0.00067 2.04400 R7 2.63433 -0.00106 0.00000 0.00005 0.00005 2.63438 R8 4.36215 -0.00004 0.00000 -0.03276 -0.03276 4.32938 R9 2.04373 -0.00002 0.00000 -0.00063 -0.00063 2.04310 R10 2.63487 -0.00084 0.00000 -0.00599 -0.00600 2.62887 R11 4.34289 -0.00001 0.00000 0.02544 0.02543 4.36832 R12 2.05429 0.00000 0.00000 -0.00008 -0.00008 2.05422 R13 2.66799 -0.00015 0.00000 -0.00083 -0.00079 2.66719 R14 2.61273 -0.00016 0.00000 0.00145 0.00146 2.61419 R15 2.05425 0.00000 0.00000 0.00011 0.00011 2.05436 R16 2.61317 -0.00007 0.00000 -0.00125 -0.00123 2.61194 R17 2.05770 0.00001 0.00000 0.00002 0.00002 2.05772 R18 2.86220 0.00001 0.00000 -0.00080 -0.00080 2.86140 R19 2.05772 0.00001 0.00000 0.00010 0.00010 2.05782 R20 2.86189 0.00002 0.00000 0.00127 0.00126 2.86315 R21 2.94313 0.00001 0.00000 0.00042 0.00040 2.94353 R22 2.07558 0.00002 0.00000 -0.00019 -0.00019 2.07539 R23 2.07629 0.00001 0.00000 -0.00017 -0.00017 2.07612 R24 2.07630 0.00000 0.00000 0.00015 0.00015 2.07645 R25 2.07531 0.00003 0.00000 0.00040 0.00040 2.07571 A1 1.93230 -0.00020 0.00000 -0.00251 -0.00250 1.92980 A2 1.91468 0.00032 0.00000 0.00365 0.00365 1.91833 A3 1.91370 0.00042 0.00000 0.00456 0.00455 1.91825 A4 1.91420 -0.00024 0.00000 -0.00361 -0.00360 1.91059 A5 1.91523 -0.00034 0.00000 -0.00197 -0.00197 1.91326 A6 1.87278 0.00004 0.00000 -0.00003 -0.00005 1.87273 A7 2.22279 -0.00002 0.00000 -0.00575 -0.00583 2.21696 A8 1.90122 0.00020 0.00000 -0.00094 -0.00096 1.90026 A9 1.86626 -0.00001 0.00000 0.00708 0.00704 1.87330 A10 2.03218 -0.00008 0.00000 -0.00156 -0.00160 2.03058 A11 1.54247 0.00002 0.00000 0.00999 0.01004 1.55251 A12 1.78915 -0.00027 0.00000 -0.00274 -0.00271 1.78644 A13 2.21955 0.00003 0.00000 0.00523 0.00513 2.22467 A14 1.90135 0.00009 0.00000 0.00168 0.00164 1.90299 A15 1.87015 0.00003 0.00000 -0.00677 -0.00681 1.86334 A16 2.03122 -0.00002 0.00000 0.00334 0.00328 2.03450 A17 1.54926 -0.00002 0.00000 -0.01110 -0.01105 1.53821 A18 1.78505 -0.00022 0.00000 -0.00008 -0.00005 1.78499 A19 1.84742 -0.00019 0.00000 -0.00117 -0.00118 1.84624 A20 1.84775 -0.00025 0.00000 -0.00049 -0.00051 1.84725 A21 2.09008 -0.00002 0.00000 0.00053 0.00054 2.09062 A22 2.09616 0.00000 0.00000 0.00123 0.00124 2.09740 A23 2.06967 0.00002 0.00000 -0.00205 -0.00207 2.06760 A24 2.09006 0.00000 0.00000 -0.00012 -0.00011 2.08995 A25 2.06859 -0.00001 0.00000 0.00167 0.00165 2.07024 A26 2.09698 0.00002 0.00000 -0.00084 -0.00083 2.09615 A27 1.70102 -0.00008 0.00000 -0.00687 -0.00684 1.69418 A28 1.73505 0.00001 0.00000 0.00083 0.00083 1.73588 A29 1.64665 0.00004 0.00000 -0.00752 -0.00751 1.63914 A30 2.07735 -0.00002 0.00000 0.00025 0.00023 2.07759 A31 2.10405 0.00006 0.00000 0.00482 0.00473 2.10878 A32 2.02358 -0.00003 0.00000 0.00068 0.00068 2.02425 A33 1.69619 -0.00005 0.00000 0.00733 0.00736 1.70355 A34 1.73723 0.00001 0.00000 -0.00110 -0.00110 1.73613 A35 1.63941 0.00005 0.00000 0.00912 0.00913 1.64854 A36 2.07790 -0.00003 0.00000 -0.00143 -0.00144 2.07646 A37 2.10785 0.00005 0.00000 -0.00465 -0.00476 2.10309 A38 2.02337 -0.00003 0.00000 -0.00025 -0.00026 2.02311 A39 1.96946 -0.00004 0.00000 -0.00012 -0.00025 1.96921 A40 1.92218 0.00001 0.00000 0.00090 0.00094 1.92312 A41 1.88659 0.00002 0.00000 -0.00182 -0.00178 1.88480 A42 1.93684 0.00002 0.00000 -0.00050 -0.00046 1.93637 A43 1.90557 0.00001 0.00000 0.00030 0.00035 1.90592 A44 1.83776 -0.00001 0.00000 0.00129 0.00127 1.83903 A45 1.96964 -0.00006 0.00000 -0.00048 -0.00061 1.96902 A46 1.88450 0.00003 0.00000 0.00258 0.00262 1.88712 A47 1.92355 0.00001 0.00000 -0.00110 -0.00106 1.92249 A48 1.90550 0.00002 0.00000 -0.00032 -0.00028 1.90522 A49 1.93639 0.00003 0.00000 0.00067 0.00070 1.93709 A50 1.83880 -0.00002 0.00000 -0.00133 -0.00134 1.83745 D1 1.77807 0.00041 0.00000 0.00069 0.00070 1.77877 D2 -2.37922 0.00022 0.00000 -0.00239 -0.00239 -2.38161 D3 -0.29979 -0.00030 0.00000 -0.00678 -0.00678 -0.30657 D4 -1.77745 -0.00032 0.00000 -0.00832 -0.00833 -1.78577 D5 2.37981 -0.00014 0.00000 -0.00687 -0.00687 2.37294 D6 0.30105 0.00032 0.00000 -0.00143 -0.00143 0.29961 D7 -0.00604 0.00002 0.00000 0.02339 0.02339 0.01736 D8 -2.59228 -0.00016 0.00000 0.00274 0.00268 -2.58960 D9 1.77197 0.00003 0.00000 0.00530 0.00525 1.77722 D10 2.58826 0.00022 0.00000 0.00692 0.00696 2.59522 D11 0.00201 0.00004 0.00000 -0.01374 -0.01375 -0.01173 D12 -1.91693 0.00023 0.00000 -0.01117 -0.01118 -1.92810 D13 -1.77319 0.00000 0.00000 0.00673 0.00677 -1.76642 D14 1.92375 -0.00019 0.00000 -0.01393 -0.01393 1.90981 D15 0.00481 0.00001 0.00000 -0.01136 -0.01137 -0.00656 D16 -0.18814 -0.00021 0.00000 0.00914 0.00913 -0.17901 D17 2.47328 -0.00002 0.00000 -0.00682 -0.00685 2.46642 D18 -2.16112 -0.00015 0.00000 0.00282 0.00284 -2.15827 D19 -1.00030 -0.00003 0.00000 0.00956 0.00959 -0.99072 D20 -3.11506 0.00001 0.00000 0.00932 0.00935 -3.10571 D21 1.12384 0.00002 0.00000 0.00772 0.00775 1.13158 D22 3.03581 -0.00002 0.00000 0.01055 0.01051 3.04633 D23 0.92106 0.00001 0.00000 0.01031 0.01028 0.93134 D24 -1.12323 0.00003 0.00000 0.00871 0.00867 -1.11456 D25 0.99835 0.00007 0.00000 0.01003 0.01002 1.00838 D26 -1.11641 0.00011 0.00000 0.00979 0.00979 -1.10661 D27 3.12249 0.00012 0.00000 0.00819 0.00818 3.13067 D28 0.18487 0.00017 0.00000 0.01245 0.01246 0.19734 D29 -2.46861 0.00000 0.00000 -0.00645 -0.00645 -2.47505 D30 2.16037 0.00014 0.00000 0.00544 0.00541 2.16578 D31 0.99230 0.00001 0.00000 0.00974 0.00971 1.00201 D32 3.10725 -0.00003 0.00000 0.00834 0.00831 3.11556 D33 -1.13017 -0.00005 0.00000 0.00748 0.00746 -1.12271 D34 -3.04392 0.00004 0.00000 0.00965 0.00967 -3.03425 D35 -0.92897 0.00000 0.00000 0.00824 0.00827 -0.92071 D36 1.11679 -0.00002 0.00000 0.00739 0.00742 1.12421 D37 -1.00620 -0.00001 0.00000 0.01048 0.01049 -0.99571 D38 1.10875 -0.00005 0.00000 0.00908 0.00908 1.11784 D39 -3.12867 -0.00007 0.00000 0.00823 0.00824 -3.12043 D40 0.00137 0.00001 0.00000 -0.00111 -0.00111 0.00026 D41 2.89338 0.00003 0.00000 0.00195 0.00196 2.89534 D42 -2.89178 0.00000 0.00000 0.00002 0.00001 -2.89177 D43 0.00023 0.00002 0.00000 0.00308 0.00308 0.00331 D44 -1.74158 0.00002 0.00000 0.00374 0.00373 -1.73785 D45 0.09333 -0.00001 0.00000 0.00651 0.00651 0.09984 D46 2.81469 -0.00002 0.00000 -0.01060 -0.01057 2.80412 D47 1.15068 0.00003 0.00000 0.00250 0.00250 1.15318 D48 2.98559 0.00000 0.00000 0.00527 0.00528 2.99088 D49 -0.57623 -0.00001 0.00000 -0.01184 -0.01180 -0.58803 D50 -1.15412 -0.00002 0.00000 0.00295 0.00296 -1.15115 D51 -2.98924 0.00002 0.00000 0.00610 0.00608 -2.98316 D52 0.58351 -0.00001 0.00000 -0.00909 -0.00912 0.57439 D53 1.73688 -0.00001 0.00000 0.00613 0.00615 1.74303 D54 -0.09825 0.00003 0.00000 0.00928 0.00927 -0.08898 D55 -2.80868 0.00000 0.00000 -0.00591 -0.00594 -2.81462 D56 1.20696 -0.00003 0.00000 0.01329 0.01326 1.22022 D57 -2.96853 -0.00002 0.00000 0.01434 0.01432 -2.95421 D58 -0.96859 -0.00002 0.00000 0.01361 0.01361 -0.95498 D59 -0.56121 0.00003 0.00000 0.02507 0.02507 -0.53613 D60 1.54649 0.00003 0.00000 0.02613 0.02613 1.57262 D61 -2.73676 0.00003 0.00000 0.02540 0.02542 -2.71133 D62 2.99889 0.00000 0.00000 0.01047 0.01045 3.00934 D63 -1.17660 0.00000 0.00000 0.01153 0.01151 -1.16509 D64 0.82334 0.00000 0.00000 0.01080 0.01080 0.83414 D65 -1.22093 0.00002 0.00000 0.01408 0.01410 -1.20683 D66 0.95402 0.00002 0.00000 0.01402 0.01403 0.96805 D67 2.95316 0.00002 0.00000 0.01502 0.01504 2.96820 D68 0.53780 0.00000 0.00000 0.02751 0.02750 0.56530 D69 2.71275 0.00000 0.00000 0.02745 0.02743 2.74018 D70 -1.57130 0.00000 0.00000 0.02845 0.02845 -1.54286 D71 -3.01156 -0.00001 0.00000 0.01068 0.01069 -3.00087 D72 -0.83661 -0.00001 0.00000 0.01062 0.01062 -0.82599 D73 1.16253 -0.00001 0.00000 0.01162 0.01163 1.17416 D74 0.01462 -0.00001 0.00000 -0.03190 -0.03190 -0.01727 D75 -2.08105 -0.00002 0.00000 -0.03462 -0.03462 -2.11567 D76 2.18314 -0.00003 0.00000 -0.03321 -0.03322 2.14992 D77 -2.15230 0.00000 0.00000 -0.03261 -0.03259 -2.18489 D78 2.03521 -0.00002 0.00000 -0.03533 -0.03531 1.99990 D79 0.01623 -0.00002 0.00000 -0.03392 -0.03392 -0.01769 D80 2.11287 0.00000 0.00000 -0.03407 -0.03407 2.07880 D81 0.01719 -0.00002 0.00000 -0.03679 -0.03679 -0.01960 D82 -2.00179 -0.00002 0.00000 -0.03538 -0.03540 -2.03719 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.054565 0.001800 NO RMS Displacement 0.011245 0.001200 NO Predicted change in Energy=-1.501093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579919 -0.006225 0.172064 2 6 0 0.713226 -0.690106 -0.871074 3 6 0 0.720902 0.693277 -0.869356 4 1 0 3.467814 -0.002856 -0.484999 5 1 0 0.387085 -1.338596 -1.672967 6 1 0 0.390283 1.353740 -1.658908 7 1 0 2.880104 -0.010690 1.223544 8 8 0 1.781327 1.140105 -0.087620 9 8 0 1.780963 -1.148025 -0.100592 10 6 0 -0.783564 -0.704426 1.529109 11 1 0 -0.315881 -1.243124 2.349317 12 6 0 -0.789593 0.706978 1.530359 13 1 0 -0.326098 1.247606 2.351773 14 6 0 -1.115582 1.368599 0.361427 15 1 0 -0.979065 2.447642 0.309159 16 6 0 -1.100776 -1.364083 0.355253 17 1 0 -0.962061 -2.442871 0.302379 18 6 0 -2.116067 -0.779144 -0.605265 19 6 0 -2.114683 0.778494 -0.611370 20 1 0 -1.953604 -1.175862 -1.616386 21 1 0 -3.110795 -1.138420 -0.307876 22 1 0 -3.114778 1.141124 -0.336245 23 1 0 -1.933654 1.167778 -1.622414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245077 0.000000 3 C 2.242722 1.383405 0.000000 4 H 1.104582 2.865156 2.859695 0.000000 5 H 3.160358 1.081637 2.210369 3.561791 0.000000 6 H 3.161719 2.214110 1.081163 3.562248 2.692374 7 H 1.093500 3.089399 3.088357 1.806816 4.045769 8 O 1.421006 2.259273 1.391139 2.075695 3.255947 9 O 1.419992 1.394056 2.259451 2.074765 2.109875 10 C 3.693518 2.828686 3.157472 4.756370 3.467835 11 H 3.828316 3.425757 3.896720 4.887531 4.084366 12 C 3.702328 3.158669 2.835562 4.763512 3.978723 13 H 3.842936 3.901495 3.432078 4.899459 4.836899 14 C 3.947496 3.016930 2.311614 4.858482 3.704817 15 H 4.325115 3.755298 2.712302 5.139101 4.486734 16 C 3.927448 2.291010 3.008473 4.840556 2.515562 17 H 4.301144 2.693652 3.747099 5.118342 2.634694 18 C 4.822233 2.843147 3.207205 5.638867 2.778263 19 C 4.823778 3.197077 2.848571 5.638328 3.444982 20 H 5.011929 2.811304 3.347345 5.661073 2.347021 21 H 5.822065 3.891185 4.283956 6.678247 3.760148 22 H 5.831326 4.277039 3.898361 6.682914 4.494316 23 H 4.997076 3.319973 2.799806 5.642690 3.416181 6 7 8 9 10 6 H 0.000000 7 H 4.045912 0.000000 8 O 2.109405 2.061744 0.000000 9 O 3.259012 2.062760 2.288167 0.000000 10 C 3.972080 3.741270 3.548912 3.070750 0.000000 11 H 4.827861 3.605631 4.002090 3.226120 1.087044 12 C 3.461478 3.751780 3.068401 3.564939 1.411418 13 H 4.075540 3.624353 3.225435 4.024033 2.167136 14 C 2.519842 4.314069 2.940398 3.864819 2.402322 15 H 2.635341 4.666120 3.080073 4.551315 3.385562 16 C 3.696845 4.293368 3.843646 2.925559 1.383369 17 H 4.482157 4.639642 4.529459 3.059933 2.135162 18 C 3.455597 5.375573 4.375061 3.946848 2.517281 19 C 2.775446 5.379369 3.947654 4.375891 2.924479 20 H 3.448840 5.726042 4.653014 4.030557 3.389010 21 H 4.504853 6.285531 5.401209 4.896157 2.996477 22 H 3.752345 6.300653 4.902414 5.409622 3.510009 23 H 2.331651 5.714938 4.019632 4.634356 3.841868 11 12 13 14 15 11 H 0.000000 12 C 2.167486 0.000000 13 H 2.490753 1.087119 0.000000 14 C 3.378214 1.382177 2.144622 0.000000 15 H 4.268936 2.134745 2.457381 1.088900 0.000000 16 C 2.146389 2.401459 3.377446 2.732729 3.813946 17 H 2.459044 3.385148 4.268967 3.815017 4.890547 18 C 3.490775 2.920442 4.006967 2.558958 3.541341 19 C 4.011022 2.519519 3.492752 1.514186 2.218796 20 H 4.291092 3.847339 4.926283 3.329911 4.217491 21 H 3.857874 3.488923 4.530055 3.273223 4.217209 22 H 4.553099 3.013168 3.874728 2.129619 2.585500 23 H 4.919785 3.385437 4.287746 2.155271 2.506046 16 17 18 19 20 16 C 0.000000 17 H 1.088954 0.000000 18 C 1.515112 2.218904 0.000000 19 C 2.559883 3.541280 1.557651 0.000000 20 H 2.156410 2.504023 1.098247 2.203522 0.000000 21 H 2.128578 2.586709 1.098637 2.181492 1.747196 22 H 3.287923 4.229309 2.181106 1.098811 2.890590 23 H 3.318911 4.205426 2.204172 1.098419 2.343733 21 22 23 21 H 0.000000 22 H 2.279724 0.000000 23 H 2.903829 1.746423 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588563 0.003520 0.206874 2 6 0 0.754797 -0.694253 -0.884356 3 6 0 0.758311 0.689121 -0.893093 4 1 0 3.495040 0.004711 -0.424315 5 1 0 0.453865 -1.349878 -1.690293 6 1 0 0.448659 1.342483 -1.696925 7 1 0 2.858286 0.008034 1.266577 8 8 0 1.794399 1.145282 -0.084572 9 8 0 1.801205 -1.142870 -0.079891 10 6 0 -0.810599 -0.695040 1.471700 11 1 0 -0.365186 -1.225971 2.309188 12 6 0 -0.820853 0.716306 1.461883 13 1 0 -0.382868 1.264660 2.292126 14 6 0 -1.114931 1.367946 0.278965 15 1 0 -0.980167 2.446990 0.222331 16 6 0 -1.091836 -1.364642 0.294309 17 1 0 -0.948448 -2.443353 0.253785 18 6 0 -2.080713 -0.790291 -0.699575 19 6 0 -2.083780 0.767252 -0.717658 20 1 0 -1.887955 -1.194189 -1.702499 21 1 0 -3.082539 -1.150461 -0.428235 22 1 0 -3.092472 1.128776 -0.474297 23 1 0 -1.874801 1.149389 -1.726034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534673 0.9985880 0.9270299 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 649.1021744282 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004704 -0.000176 -0.001893 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490577946 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.000122168 0.000122710 0.000215049 2 6 0.000465548 -0.000056550 -0.000462231 3 6 -0.000814799 -0.000034375 0.000134486 4 1 -0.000063570 0.000048177 -0.000034888 5 1 -0.000090072 -0.000030073 0.000076218 6 1 0.000059421 -0.000045308 -0.000099397 7 1 0.000028649 -0.000066509 0.000041477 8 8 0.000599602 -0.000025645 0.000021352 9 8 -0.000384141 0.000031286 0.000105080 10 6 0.000075433 -0.000075813 -0.000180119 11 1 0.000060980 0.000011408 -0.000028283 12 6 -0.000082970 -0.000039507 0.000199547 13 1 -0.000017505 0.000005733 0.000001432 14 6 0.000241019 0.000122426 -0.000198095 15 1 -0.000099755 0.000020445 0.000064696 16 6 -0.000225312 0.000082225 0.000204533 17 1 0.000073524 0.000015786 -0.000040018 18 6 0.000206907 -0.000042876 -0.000012659 19 6 -0.000172101 -0.000044061 -0.000014451 20 1 0.000006614 0.000001481 -0.000011791 21 1 -0.000017581 0.000001543 -0.000006749 22 1 0.000027748 0.000009843 0.000007866 23 1 0.000000193 -0.000012344 0.000016943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814799 RMS 0.000177223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506366 RMS 0.000064458 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00006 0.00081 0.00280 0.00421 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02370 0.02529 0.02834 0.03216 0.03502 Eigenvalues --- 0.03608 0.04080 0.04362 0.04646 0.05187 Eigenvalues --- 0.05190 0.05473 0.07200 0.07201 0.07503 Eigenvalues --- 0.07547 0.07937 0.08524 0.09187 0.09435 Eigenvalues --- 0.09535 0.10066 0.10656 0.10957 0.11803 Eigenvalues --- 0.11868 0.12628 0.14564 0.18598 0.18977 Eigenvalues --- 0.23111 0.25510 0.25739 0.25891 0.28656 Eigenvalues --- 0.29142 0.29884 0.30411 0.31511 0.31910 Eigenvalues --- 0.31951 0.32734 0.33956 0.35267 0.35272 Eigenvalues --- 0.35972 0.36063 0.37219 0.38793 0.39076 Eigenvalues --- 0.41530 0.41575 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D17 1 -0.56231 -0.56107 -0.17542 0.17467 -0.15404 D29 R5 D52 D49 D59 1 0.15377 0.12384 0.11813 -0.11728 -0.11215 RFO step: Lambda0=2.039455219D-09 Lambda=-2.38778004D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01640966 RMS(Int)= 0.00017861 Iteration 2 RMS(Cart)= 0.00021550 RMS(Int)= 0.00005538 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08736 -0.00003 0.00000 -0.00011 -0.00011 2.08725 R2 2.06642 0.00005 0.00000 0.00015 0.00015 2.06657 R3 2.68531 -0.00006 0.00000 -0.00226 -0.00228 2.68303 R4 2.68340 0.00014 0.00000 0.00231 0.00230 2.68570 R5 2.61426 -0.00003 0.00000 -0.00002 -0.00003 2.61423 R6 2.04400 -0.00001 0.00000 -0.00079 -0.00079 2.04321 R7 2.63438 -0.00010 0.00000 -0.00336 -0.00335 2.63103 R8 4.32938 -0.00005 0.00000 0.02995 0.02994 4.35932 R9 2.04310 0.00003 0.00000 0.00082 0.00082 2.04392 R10 2.62887 0.00051 0.00000 0.00603 0.00604 2.63491 R11 4.36832 -0.00001 0.00000 -0.03106 -0.03107 4.33725 R12 2.05422 0.00000 0.00000 0.00021 0.00021 2.05443 R13 2.66719 0.00002 0.00000 0.00013 0.00008 2.66728 R14 2.61419 -0.00012 0.00000 -0.00269 -0.00271 2.61148 R15 2.05436 0.00000 0.00000 -0.00026 -0.00026 2.05410 R16 2.61194 0.00013 0.00000 0.00261 0.00258 2.61452 R17 2.05772 0.00000 0.00000 0.00032 0.00032 2.05804 R18 2.86140 0.00008 0.00000 0.00133 0.00136 2.86276 R19 2.05782 0.00000 0.00000 -0.00032 -0.00032 2.05750 R20 2.86315 -0.00008 0.00000 -0.00147 -0.00144 2.86170 R21 2.94353 0.00003 0.00000 -0.00004 0.00004 2.94357 R22 2.07539 0.00001 0.00000 -0.00047 -0.00047 2.07492 R23 2.07612 0.00001 0.00000 0.00054 0.00054 2.07667 R24 2.07645 -0.00002 0.00000 -0.00054 -0.00054 2.07591 R25 2.07571 -0.00002 0.00000 0.00038 0.00038 2.07610 A1 1.92980 0.00002 0.00000 0.00075 0.00075 1.93055 A2 1.91833 -0.00004 0.00000 -0.00089 -0.00089 1.91744 A3 1.91825 -0.00001 0.00000 -0.00058 -0.00057 1.91768 A4 1.91059 0.00008 0.00000 0.00330 0.00331 1.91390 A5 1.91326 0.00003 0.00000 -0.00200 -0.00200 1.91126 A6 1.87273 -0.00008 0.00000 -0.00061 -0.00063 1.87210 A7 2.21696 0.00004 0.00000 0.00713 0.00694 2.22390 A8 1.90026 0.00003 0.00000 0.00373 0.00369 1.90395 A9 1.87330 -0.00001 0.00000 -0.00831 -0.00838 1.86492 A10 2.03058 0.00001 0.00000 0.00355 0.00339 2.03397 A11 1.55251 -0.00002 0.00000 -0.00712 -0.00702 1.54549 A12 1.78644 -0.00012 0.00000 -0.01119 -0.01116 1.77528 A13 2.22467 -0.00004 0.00000 -0.00598 -0.00618 2.21850 A14 1.90299 -0.00009 0.00000 -0.00438 -0.00439 1.89860 A15 1.86334 0.00003 0.00000 0.00834 0.00827 1.87161 A16 2.03450 0.00007 0.00000 -0.00262 -0.00278 2.03172 A17 1.53821 0.00005 0.00000 0.00828 0.00837 1.54657 A18 1.78499 0.00007 0.00000 0.00844 0.00848 1.79347 A19 1.84624 0.00002 0.00000 0.00175 0.00175 1.84799 A20 1.84725 0.00014 0.00000 -0.00136 -0.00135 1.84590 A21 2.09062 -0.00003 0.00000 -0.00057 -0.00055 2.09007 A22 2.09740 -0.00002 0.00000 0.00048 0.00050 2.09790 A23 2.06760 0.00005 0.00000 0.00136 0.00131 2.06890 A24 2.08995 0.00003 0.00000 0.00042 0.00043 2.09038 A25 2.07024 -0.00004 0.00000 -0.00134 -0.00140 2.06883 A26 2.09615 0.00001 0.00000 -0.00081 -0.00079 2.09536 A27 1.69418 -0.00002 0.00000 0.00410 0.00415 1.69833 A28 1.73588 0.00007 0.00000 0.00573 0.00575 1.74163 A29 1.63914 -0.00001 0.00000 -0.00190 -0.00198 1.63715 A30 2.07759 0.00000 0.00000 -0.00226 -0.00230 2.07528 A31 2.10878 -0.00003 0.00000 0.00222 0.00215 2.11094 A32 2.02425 0.00002 0.00000 -0.00313 -0.00305 2.02120 A33 1.70355 0.00000 0.00000 -0.00529 -0.00525 1.69831 A34 1.73613 -0.00004 0.00000 -0.00510 -0.00508 1.73106 A35 1.64854 -0.00001 0.00000 0.00199 0.00191 1.65045 A36 2.07646 -0.00001 0.00000 0.00217 0.00212 2.07858 A37 2.10309 0.00004 0.00000 -0.00191 -0.00197 2.10111 A38 2.02311 0.00000 0.00000 0.00330 0.00338 2.02649 A39 1.96921 0.00003 0.00000 0.00077 0.00058 1.96978 A40 1.92312 0.00000 0.00000 0.00270 0.00277 1.92588 A41 1.88480 -0.00001 0.00000 -0.00284 -0.00278 1.88202 A42 1.93637 -0.00001 0.00000 0.00000 0.00006 1.93643 A43 1.90592 -0.00002 0.00000 -0.00119 -0.00113 1.90479 A44 1.83903 0.00001 0.00000 0.00038 0.00036 1.83938 A45 1.96902 -0.00003 0.00000 -0.00102 -0.00121 1.96781 A46 1.88712 0.00000 0.00000 0.00292 0.00298 1.89010 A47 1.92249 0.00000 0.00000 -0.00267 -0.00261 1.91988 A48 1.90522 0.00002 0.00000 0.00139 0.00145 1.90668 A49 1.93709 0.00001 0.00000 -0.00005 0.00000 1.93709 A50 1.83745 0.00000 0.00000 -0.00038 -0.00041 1.83704 D1 1.77877 0.00002 0.00000 -0.00128 -0.00129 1.77748 D2 -2.38161 0.00008 0.00000 0.00120 0.00120 -2.38041 D3 -0.30657 0.00011 0.00000 0.00028 0.00028 -0.30629 D4 -1.78577 0.00012 0.00000 0.00744 0.00744 -1.77833 D5 2.37294 0.00008 0.00000 0.00817 0.00817 2.38111 D6 0.29961 0.00002 0.00000 0.00567 0.00567 0.30529 D7 0.01736 -0.00011 0.00000 -0.04466 -0.04466 -0.02731 D8 -2.58960 0.00001 0.00000 -0.01760 -0.01769 -2.60729 D9 1.77722 -0.00004 0.00000 -0.02930 -0.02940 1.74782 D10 2.59522 0.00004 0.00000 -0.01642 -0.01634 2.57889 D11 -0.01173 0.00016 0.00000 0.01064 0.01064 -0.00109 D12 -1.92810 0.00011 0.00000 -0.00106 -0.00107 -1.92917 D13 -1.76642 -0.00009 0.00000 -0.03158 -0.03148 -1.79790 D14 1.90981 0.00003 0.00000 -0.00451 -0.00451 1.90531 D15 -0.00656 -0.00002 0.00000 -0.01622 -0.01622 -0.02277 D16 -0.17901 -0.00010 0.00000 -0.00982 -0.00984 -0.18885 D17 2.46642 0.00004 0.00000 0.01632 0.01630 2.48272 D18 -2.15827 -0.00004 0.00000 0.00332 0.00336 -2.15491 D19 -0.99072 0.00000 0.00000 0.01362 0.01353 -0.97718 D20 -3.10571 0.00002 0.00000 0.01412 0.01402 -3.09169 D21 1.13158 0.00003 0.00000 0.01116 0.01100 1.14258 D22 3.04633 -0.00003 0.00000 0.01060 0.01060 3.05692 D23 0.93134 -0.00001 0.00000 0.01110 0.01108 0.94242 D24 -1.11456 0.00000 0.00000 0.00814 0.00806 -1.10650 D25 1.00838 -0.00003 0.00000 0.00964 0.00965 1.01803 D26 -1.10661 0.00000 0.00000 0.01014 0.01014 -1.09647 D27 3.13067 0.00001 0.00000 0.00717 0.00712 3.13779 D28 0.19734 -0.00014 0.00000 -0.00648 -0.00646 0.19088 D29 -2.47505 0.00000 0.00000 0.01835 0.01837 -2.45668 D30 2.16578 -0.00011 0.00000 0.00516 0.00511 2.17089 D31 1.00201 -0.00001 0.00000 0.01402 0.01410 1.01610 D32 3.11556 0.00000 0.00000 0.01418 0.01427 3.12982 D33 -1.12271 0.00003 0.00000 0.01147 0.01162 -1.11109 D34 -3.03425 -0.00003 0.00000 0.01231 0.01232 -3.02194 D35 -0.92071 -0.00002 0.00000 0.01246 0.01249 -0.90822 D36 1.12421 0.00001 0.00000 0.00976 0.00984 1.13405 D37 -0.99571 0.00006 0.00000 0.01212 0.01210 -0.98361 D38 1.11784 0.00006 0.00000 0.01227 0.01227 1.13011 D39 -3.12043 0.00009 0.00000 0.00957 0.00963 -3.11080 D40 0.00026 -0.00001 0.00000 -0.00678 -0.00678 -0.00652 D41 2.89534 -0.00005 0.00000 -0.01471 -0.01471 2.88063 D42 -2.89177 -0.00002 0.00000 -0.01247 -0.01247 -2.90424 D43 0.00331 -0.00006 0.00000 -0.02039 -0.02040 -0.01709 D44 -1.73785 0.00004 0.00000 -0.00032 -0.00035 -1.73820 D45 0.09984 -0.00002 0.00000 -0.00893 -0.00893 0.09091 D46 2.80412 0.00004 0.00000 0.00106 0.00109 2.80521 D47 1.15318 0.00005 0.00000 0.00524 0.00521 1.15839 D48 2.99088 -0.00001 0.00000 -0.00338 -0.00337 2.98751 D49 -0.58803 0.00005 0.00000 0.00661 0.00665 -0.58138 D50 -1.15115 0.00006 0.00000 0.00468 0.00471 -1.14645 D51 -2.98316 -0.00001 0.00000 -0.00393 -0.00394 -2.98710 D52 0.57439 0.00002 0.00000 0.00547 0.00543 0.57981 D53 1.74303 0.00003 0.00000 -0.00310 -0.00307 1.73996 D54 -0.08898 -0.00004 0.00000 -0.01171 -0.01171 -0.10069 D55 -2.81462 -0.00001 0.00000 -0.00231 -0.00235 -2.81696 D56 1.22022 -0.00005 0.00000 0.02786 0.02785 1.24807 D57 -2.95421 -0.00003 0.00000 0.03097 0.03096 -2.92326 D58 -0.95498 -0.00003 0.00000 0.03072 0.03073 -0.92425 D59 -0.53613 -0.00001 0.00000 0.02380 0.02380 -0.51234 D60 1.57262 0.00001 0.00000 0.02691 0.02690 1.59952 D61 -2.71133 0.00001 0.00000 0.02666 0.02668 -2.68466 D62 3.00934 0.00003 0.00000 0.03278 0.03277 3.04211 D63 -1.16509 0.00004 0.00000 0.03589 0.03587 -1.12922 D64 0.83414 0.00004 0.00000 0.03564 0.03565 0.86979 D65 -1.20683 -0.00003 0.00000 0.02817 0.02817 -1.17865 D66 0.96805 -0.00002 0.00000 0.03081 0.03080 0.99885 D67 2.96820 -0.00002 0.00000 0.03111 0.03113 2.99933 D68 0.56530 -0.00003 0.00000 0.02278 0.02278 0.58808 D69 2.74018 -0.00002 0.00000 0.02542 0.02541 2.76558 D70 -1.54286 -0.00002 0.00000 0.02573 0.02574 -1.51712 D71 -3.00087 0.00002 0.00000 0.03226 0.03227 -2.96860 D72 -0.82599 0.00004 0.00000 0.03490 0.03489 -0.79110 D73 1.17416 0.00004 0.00000 0.03520 0.03522 1.20938 D74 -0.01727 0.00003 0.00000 -0.03468 -0.03468 -0.05195 D75 -2.11567 0.00003 0.00000 -0.03868 -0.03866 -2.15433 D76 2.14992 0.00001 0.00000 -0.03900 -0.03902 2.11090 D77 -2.18489 0.00001 0.00000 -0.03882 -0.03880 -2.22369 D78 1.99990 0.00001 0.00000 -0.04282 -0.04279 1.95711 D79 -0.01769 -0.00001 0.00000 -0.04315 -0.04315 -0.06084 D80 2.07880 0.00002 0.00000 -0.03859 -0.03860 2.04020 D81 -0.01960 0.00002 0.00000 -0.04258 -0.04258 -0.06218 D82 -2.03719 0.00000 0.00000 -0.04291 -0.04294 -2.08013 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.075037 0.001800 NO RMS Displacement 0.016409 0.001200 NO Predicted change in Energy=-1.245338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579307 -0.008836 0.173419 2 6 0 0.716251 -0.676837 -0.883033 3 6 0 0.716780 0.706321 -0.857612 4 1 0 3.465393 0.003373 -0.485878 5 1 0 0.378417 -1.319095 -1.684534 6 1 0 0.399718 1.373654 -1.647539 7 1 0 2.881539 -0.031795 1.224155 8 8 0 1.781704 1.140430 -0.069161 9 8 0 1.778161 -1.146752 -0.114936 10 6 0 -0.777393 -0.706464 1.527415 11 1 0 -0.301024 -1.242193 2.344711 12 6 0 -0.794722 0.704886 1.530933 13 1 0 -0.337110 1.248207 2.353686 14 6 0 -1.115308 1.364848 0.357959 15 1 0 -0.989992 2.445657 0.310904 16 6 0 -1.101385 -1.367817 0.358062 17 1 0 -0.952057 -2.444752 0.300114 18 6 0 -2.125416 -0.784858 -0.593132 19 6 0 -2.105413 0.772384 -0.623682 20 1 0 -1.989643 -1.199058 -1.600905 21 1 0 -3.118443 -1.126087 -0.268944 22 1 0 -3.105948 1.152269 -0.375953 23 1 0 -1.897994 1.143429 -1.636734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.243500 0.000000 3 C 2.245770 1.383391 0.000000 4 H 1.104523 2.859755 2.861327 0.000000 5 H 3.164283 1.081218 2.213729 3.565826 0.000000 6 H 3.158762 2.211148 1.081594 3.553236 2.693087 7 H 1.093580 3.089464 3.092693 1.807301 4.047620 8 O 1.419799 2.258325 1.394334 2.073972 3.260046 9 O 1.421209 1.392281 2.260969 2.075364 2.110125 10 C 3.686112 2.835861 3.149106 4.749573 3.468116 11 H 3.812084 3.431153 3.884264 4.873353 4.086853 12 C 3.706253 3.165347 2.826621 4.765314 3.976428 13 H 3.852169 3.910462 3.422976 4.906298 4.838413 14 C 3.946041 3.010506 2.295173 4.852679 3.688704 15 H 4.333975 3.753227 2.702552 5.142963 4.475228 16 C 3.927902 2.306853 3.014238 4.842298 2.522773 17 H 4.291884 2.703445 3.748947 5.111258 2.641229 18 C 4.829517 2.858458 3.220504 5.647119 2.783118 19 C 4.815836 3.182655 2.832642 5.625322 3.416007 20 H 5.043824 2.847792 3.392297 5.696186 2.372574 21 H 5.823082 3.909451 4.291058 6.683534 3.777456 22 H 5.828559 4.267548 3.878674 6.671924 4.467753 23 H 4.964936 3.273485 2.763175 5.602688 3.353856 6 7 8 9 10 6 H 0.000000 7 H 4.047388 0.000000 8 O 2.110819 2.063108 0.000000 9 O 3.255983 2.062458 2.287643 0.000000 10 C 3.974017 3.732951 3.536813 3.069532 0.000000 11 H 4.824081 3.584608 3.980129 3.222109 1.087155 12 C 3.460725 3.761875 3.063979 3.571719 1.411461 13 H 4.070437 3.643342 3.220431 4.037858 2.167329 14 C 2.513444 4.321538 2.936915 3.860561 2.402529 15 H 2.629825 4.686208 3.087129 4.555153 3.385405 16 C 3.713678 4.289376 3.845259 2.926496 1.381935 17 H 4.494538 4.623058 4.523642 3.051420 2.135046 18 C 3.485291 5.379520 4.387125 3.949374 2.513967 19 C 2.772271 5.378745 3.943682 4.361658 2.928797 20 H 3.511419 5.750815 4.694944 4.050579 3.390956 21 H 4.530638 6.279060 5.402633 4.899069 2.980521 22 H 3.735724 6.309703 4.897285 5.404457 3.535515 23 H 2.309242 5.692958 3.999684 4.590742 3.832713 11 12 13 14 15 11 H 0.000000 12 C 2.167277 0.000000 13 H 2.490677 1.086982 0.000000 14 C 3.377410 1.383543 2.145256 0.000000 15 H 4.267468 2.134686 2.456237 1.089067 0.000000 16 C 2.145492 2.401201 3.377901 2.732700 3.815392 17 H 2.459751 3.385246 4.270043 3.813535 4.890568 18 C 3.488335 2.915774 4.001891 2.558540 3.541567 19 C 4.015682 2.522862 3.495430 1.514907 2.217534 20 H 4.291991 3.855029 4.935460 3.342936 4.235358 21 H 3.844805 3.462903 4.500142 3.257347 4.198080 22 H 4.582910 3.029544 3.889293 2.132244 2.573304 23 H 4.908504 3.382846 4.286117 2.154165 2.512680 16 17 18 19 20 16 C 0.000000 17 H 1.088782 0.000000 18 C 1.514348 2.220339 0.000000 19 C 2.559757 3.540282 1.557671 0.000000 20 H 2.157553 2.498442 1.097999 2.203395 0.000000 21 H 2.126051 2.599218 1.098925 2.180885 1.747465 22 H 3.302709 4.246749 2.181988 1.098523 2.876696 23 H 3.304565 4.185836 2.204341 1.098622 2.344552 21 22 23 21 H 0.000000 22 H 2.280902 0.000000 23 H 2.917370 1.746081 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588339 -0.006892 0.206114 2 6 0 0.755749 -0.683602 -0.897049 3 6 0 0.755554 0.699713 -0.882504 4 1 0 3.492624 0.000336 -0.428069 5 1 0 0.440603 -1.332218 -1.702661 6 1 0 0.460837 1.360743 -1.686263 7 1 0 2.860889 -0.021519 1.265084 8 8 0 1.797870 1.140250 -0.067843 9 8 0 1.795631 -1.147222 -0.095708 10 6 0 -0.805122 -0.694616 1.470580 11 1 0 -0.351934 -1.223793 2.305144 12 6 0 -0.822552 0.716714 1.462507 13 1 0 -0.388273 1.266592 2.293511 14 6 0 -1.110014 1.367360 0.275824 15 1 0 -0.983430 2.447794 0.223813 16 6 0 -1.096082 -1.365216 0.297813 17 1 0 -0.945176 -2.442540 0.252561 18 6 0 -2.092949 -0.789987 -0.686371 19 6 0 -2.072104 0.766971 -0.728595 20 1 0 -1.928873 -1.212066 -1.686636 21 1 0 -3.094702 -1.128882 -0.387576 22 1 0 -3.079216 1.148565 -0.512109 23 1 0 -1.836267 1.130086 -1.738297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538468 0.9990685 0.9274880 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 649.1604722766 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001018 -0.000245 0.001106 Ang= -0.17 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=164758057. 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) = -500.490550386 A.U. after 11 cycles NFock= 11 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 -0.000168756 -0.000338055 -0.000223356 2 6 -0.000737863 -0.000033959 0.000451624 3 6 0.001234932 -0.000005841 -0.000108518 4 1 0.000065012 -0.000118442 0.000051718 5 1 0.000207777 0.000052016 -0.000119871 6 1 -0.000178863 0.000053245 0.000141747 7 1 -0.000049459 0.000133789 -0.000025554 8 8 -0.000732995 0.000163701 -0.000079619 9 8 0.000451550 0.000116823 -0.000083147 10 6 0.000100265 0.000120727 0.000427365 11 1 -0.000013198 0.000022782 -0.000015484 12 6 -0.000037365 0.000106561 -0.000448542 13 1 -0.000022507 0.000025143 0.000037172 14 6 -0.000150633 -0.000025502 0.000399771 15 1 0.000169575 -0.000039057 -0.000086549 16 6 0.000081172 -0.000117514 -0.000388196 17 1 -0.000149642 -0.000040895 0.000080809 18 6 -0.000227749 0.000067035 0.000033509 19 6 0.000192199 -0.000110773 -0.000031149 20 1 0.000135825 0.000025776 -0.000023492 21 1 -0.000008459 -0.000001899 -0.000139179 22 1 -0.000027017 -0.000054856 0.000158260 23 1 -0.000133801 -0.000000803 -0.000009320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234932 RMS 0.000254578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614772 RMS 0.000089377 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 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 -0.00006 0.00074 0.00326 0.00469 Eigenvalues --- 0.01345 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02376 0.02529 0.02834 0.03217 0.03518 Eigenvalues --- 0.03612 0.04080 0.04362 0.04647 0.05187 Eigenvalues --- 0.05190 0.05474 0.07200 0.07201 0.07503 Eigenvalues --- 0.07547 0.07937 0.08524 0.09185 0.09447 Eigenvalues --- 0.09537 0.10066 0.10656 0.10962 0.11802 Eigenvalues --- 0.11867 0.12631 0.14564 0.18591 0.18977 Eigenvalues --- 0.23106 0.25508 0.25734 0.25885 0.28653 Eigenvalues --- 0.29156 0.29884 0.30411 0.31511 0.31909 Eigenvalues --- 0.31948 0.32734 0.33957 0.35267 0.35272 Eigenvalues --- 0.35973 0.36064 0.37226 0.38793 0.39078 Eigenvalues --- 0.41547 0.41572 0.43839 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 -0.56208 -0.56116 0.17549 -0.17481 0.15362 D17 R5 D52 D49 D59 1 -0.15347 0.12382 0.11835 -0.11711 -0.11256 RFO step: Lambda0=4.484407973D-08 Lambda=-1.34091153D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08788892 RMS(Int)= 0.00968793 Iteration 2 RMS(Cart)= 0.00931670 RMS(Int)= 0.00138688 Iteration 3 RMS(Cart)= 0.00009880 RMS(Int)= 0.00138360 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00138360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08725 0.00002 0.00000 -0.00226 -0.00226 2.08498 R2 2.06657 -0.00004 0.00000 0.00198 0.00198 2.06855 R3 2.68303 0.00017 0.00000 -0.00630 -0.00598 2.67705 R4 2.68570 -0.00027 0.00000 0.01105 0.01197 2.69766 R5 2.61423 0.00004 0.00000 -0.00093 -0.00218 2.61205 R6 2.04321 -0.00001 0.00000 -0.00202 -0.00202 2.04118 R7 2.63103 0.00008 0.00000 -0.01733 -0.01717 2.61386 R8 4.35932 0.00003 0.00000 0.10475 0.10467 4.46399 R9 2.04392 -0.00002 0.00000 0.00104 0.00104 2.04496 R10 2.63491 -0.00061 0.00000 0.01015 0.00947 2.64438 R11 4.33725 0.00006 0.00000 -0.08778 -0.08800 4.24924 R12 2.05443 -0.00003 0.00000 0.00076 0.00076 2.05519 R13 2.66728 0.00001 0.00000 0.00006 0.00096 2.66824 R14 2.61148 0.00034 0.00000 -0.00472 -0.00425 2.60723 R15 2.05410 0.00003 0.00000 -0.00018 -0.00018 2.05392 R16 2.61452 -0.00032 0.00000 0.00466 0.00504 2.61956 R17 2.05804 -0.00002 0.00000 -0.00021 -0.00021 2.05783 R18 2.86276 0.00001 0.00000 0.00199 0.00185 2.86461 R19 2.05750 0.00002 0.00000 0.00021 0.00021 2.05771 R20 2.86170 0.00005 0.00000 -0.00231 -0.00248 2.85922 R21 2.94357 -0.00011 0.00000 0.00114 0.00075 2.94432 R22 2.07492 0.00003 0.00000 0.00185 0.00185 2.07677 R23 2.07667 -0.00003 0.00000 0.00022 0.00022 2.07688 R24 2.07591 0.00004 0.00000 -0.00030 -0.00030 2.07561 R25 2.07610 -0.00002 0.00000 -0.00173 -0.00173 2.07437 A1 1.93055 -0.00002 0.00000 -0.00414 -0.00419 1.92636 A2 1.91744 0.00010 0.00000 -0.00281 -0.00217 1.91526 A3 1.91768 -0.00005 0.00000 -0.00102 -0.00027 1.91741 A4 1.91390 -0.00015 0.00000 0.00909 0.00953 1.92343 A5 1.91126 0.00002 0.00000 -0.00897 -0.00868 1.90258 A6 1.87210 0.00011 0.00000 0.00822 0.00605 1.87815 A7 2.22390 -0.00003 0.00000 0.01334 0.01201 2.23591 A8 1.90395 -0.00006 0.00000 0.00856 0.00805 1.91201 A9 1.86492 0.00005 0.00000 -0.02486 -0.02777 1.83715 A10 2.03397 0.00001 0.00000 0.00102 0.00163 2.03559 A11 1.54549 0.00004 0.00000 -0.04829 -0.04692 1.49857 A12 1.77528 0.00009 0.00000 0.03578 0.03797 1.81325 A13 2.21850 0.00001 0.00000 -0.01647 -0.01747 2.20103 A14 1.89860 0.00016 0.00000 -0.00040 -0.00179 1.89681 A15 1.87161 -0.00006 0.00000 0.02612 0.02365 1.89526 A16 2.03172 -0.00006 0.00000 -0.01732 -0.01715 2.01457 A17 1.54657 -0.00003 0.00000 0.04123 0.04238 1.58895 A18 1.79347 -0.00012 0.00000 -0.01038 -0.00828 1.78520 A19 1.84799 -0.00009 0.00000 0.01733 0.01243 1.86042 A20 1.84590 -0.00013 0.00000 0.01134 0.00844 1.85434 A21 2.09007 0.00004 0.00000 -0.00127 -0.00057 2.08950 A22 2.09790 0.00006 0.00000 -0.00681 -0.00615 2.09175 A23 2.06890 -0.00011 0.00000 0.00863 0.00728 2.07618 A24 2.09038 -0.00004 0.00000 0.00173 0.00248 2.09286 A25 2.06883 0.00011 0.00000 -0.00783 -0.00927 2.05957 A26 2.09536 -0.00005 0.00000 0.00677 0.00746 2.10282 A27 1.69833 0.00002 0.00000 0.03442 0.03519 1.73353 A28 1.74163 -0.00007 0.00000 -0.01888 -0.01832 1.72332 A29 1.63715 0.00002 0.00000 0.03804 0.03736 1.67451 A30 2.07528 0.00000 0.00000 0.00016 0.00028 2.07556 A31 2.11094 -0.00001 0.00000 -0.02503 -0.02804 2.08290 A32 2.02120 0.00002 0.00000 0.00216 0.00334 2.02454 A33 1.69831 -0.00006 0.00000 -0.02329 -0.02242 1.67589 A34 1.73106 0.00006 0.00000 0.01558 0.01609 1.74714 A35 1.65045 0.00004 0.00000 -0.04363 -0.04446 1.60599 A36 2.07858 0.00002 0.00000 0.00050 0.00069 2.07928 A37 2.10111 -0.00002 0.00000 0.02610 0.02313 2.12424 A38 2.02649 -0.00001 0.00000 -0.00499 -0.00376 2.02272 A39 1.96978 -0.00008 0.00000 0.00235 -0.00457 1.96522 A40 1.92588 0.00001 0.00000 -0.00852 -0.00635 1.91954 A41 1.88202 0.00006 0.00000 0.01095 0.01308 1.89510 A42 1.93643 0.00003 0.00000 0.00201 0.00377 1.94019 A43 1.90479 0.00000 0.00000 -0.00013 0.00221 1.90699 A44 1.83938 -0.00001 0.00000 -0.00690 -0.00794 1.83144 A45 1.96781 0.00011 0.00000 0.00366 -0.00356 1.96425 A46 1.89010 -0.00005 0.00000 -0.01338 -0.01136 1.87874 A47 1.91988 0.00000 0.00000 0.00676 0.00921 1.92909 A48 1.90668 -0.00004 0.00000 -0.00124 0.00101 1.90769 A49 1.93709 -0.00006 0.00000 -0.00261 -0.00063 1.93646 A50 1.83704 0.00003 0.00000 0.00659 0.00551 1.84256 D1 1.77748 -0.00004 0.00000 0.14511 0.14460 1.92209 D2 -2.38041 -0.00010 0.00000 0.14403 0.14414 -2.23626 D3 -0.30629 -0.00009 0.00000 0.14306 0.14258 -0.16371 D4 -1.77833 -0.00017 0.00000 -0.10046 -0.10012 -1.87845 D5 2.38111 -0.00013 0.00000 -0.08890 -0.08926 2.29185 D6 0.30529 -0.00002 0.00000 -0.09956 -0.09931 0.20598 D7 -0.02731 0.00020 0.00000 -0.04341 -0.04347 -0.07078 D8 -2.60729 0.00002 0.00000 0.02629 0.02562 -2.58167 D9 1.74782 0.00011 0.00000 0.02592 0.02462 1.77244 D10 2.57889 0.00002 0.00000 0.00306 0.00341 2.58230 D11 -0.00109 -0.00015 0.00000 0.07276 0.07251 0.07141 D12 -1.92917 -0.00006 0.00000 0.07239 0.07151 -1.85767 D13 -1.79790 0.00012 0.00000 0.03613 0.03712 -1.76078 D14 1.90531 -0.00006 0.00000 0.10583 0.10621 2.01151 D15 -0.02277 0.00003 0.00000 0.10546 0.10521 0.08243 D16 -0.18885 0.00010 0.00000 0.01784 0.01759 -0.17126 D17 2.48272 -0.00006 0.00000 0.06257 0.06175 2.54448 D18 -2.15491 0.00003 0.00000 0.02603 0.02787 -2.12705 D19 -0.97718 0.00001 0.00000 -0.08856 -0.08754 -1.06473 D20 -3.09169 -0.00001 0.00000 -0.08673 -0.08608 3.10542 D21 1.14258 -0.00001 0.00000 -0.07456 -0.07486 1.06771 D22 3.05692 0.00002 0.00000 -0.07972 -0.08009 2.97683 D23 0.94242 0.00000 0.00000 -0.07789 -0.07863 0.86379 D24 -1.10650 0.00000 0.00000 -0.06572 -0.06741 -1.17391 D25 1.01803 0.00000 0.00000 -0.07290 -0.07324 0.94479 D26 -1.09647 -0.00002 0.00000 -0.07107 -0.07177 -1.16825 D27 3.13779 -0.00003 0.00000 -0.05890 -0.06056 3.07723 D28 0.19088 0.00012 0.00000 -0.13131 -0.13127 0.05960 D29 -2.45668 -0.00006 0.00000 -0.06957 -0.06963 -2.52631 D30 2.17089 0.00006 0.00000 -0.10689 -0.10922 2.06167 D31 1.01610 0.00004 0.00000 -0.09300 -0.09382 0.92228 D32 3.12982 0.00003 0.00000 -0.08802 -0.08864 3.04118 D33 -1.11109 0.00004 0.00000 -0.08022 -0.08000 -1.19109 D34 -3.02194 0.00003 0.00000 -0.08937 -0.08921 -3.11115 D35 -0.90822 0.00001 0.00000 -0.08439 -0.08403 -0.99225 D36 1.13405 0.00003 0.00000 -0.07658 -0.07539 1.05866 D37 -0.98361 -0.00006 0.00000 -0.09814 -0.09731 -1.08092 D38 1.13011 -0.00007 0.00000 -0.09317 -0.09213 1.03798 D39 -3.11080 -0.00006 0.00000 -0.08536 -0.08349 3.08889 D40 -0.00652 -0.00002 0.00000 0.02663 0.02664 0.02012 D41 2.88063 0.00002 0.00000 0.03054 0.03062 2.91125 D42 -2.90424 -0.00001 0.00000 0.02508 0.02496 -2.87929 D43 -0.01709 0.00002 0.00000 0.02899 0.02894 0.01185 D44 -1.73820 -0.00001 0.00000 -0.02920 -0.03022 -1.76842 D45 0.09091 0.00003 0.00000 -0.02491 -0.02473 0.06618 D46 2.80521 -0.00002 0.00000 0.03071 0.03179 2.83700 D47 1.15839 -0.00001 0.00000 -0.02684 -0.02772 1.13067 D48 2.98751 0.00003 0.00000 -0.02254 -0.02224 2.96527 D49 -0.58138 -0.00002 0.00000 0.03308 0.03429 -0.54709 D50 -1.14645 -0.00006 0.00000 -0.02151 -0.02048 -1.16692 D51 -2.98710 0.00002 0.00000 -0.02026 -0.02050 -3.00760 D52 0.57981 -0.00002 0.00000 0.03964 0.03834 0.61816 D53 1.73996 -0.00002 0.00000 -0.01835 -0.01724 1.72272 D54 -0.10069 0.00006 0.00000 -0.01710 -0.01726 -0.11795 D55 -2.81696 0.00001 0.00000 0.04280 0.04158 -2.77538 D56 1.24807 0.00000 0.00000 -0.11443 -0.11557 1.13250 D57 -2.92326 -0.00002 0.00000 -0.12286 -0.12424 -3.04749 D58 -0.92425 0.00000 0.00000 -0.11882 -0.11914 -1.04339 D59 -0.51234 -0.00003 0.00000 -0.17420 -0.17386 -0.68620 D60 1.59952 -0.00004 0.00000 -0.18263 -0.18253 1.41699 D61 -2.68466 -0.00003 0.00000 -0.17858 -0.17743 -2.86209 D62 3.04211 -0.00007 0.00000 -0.11585 -0.11627 2.92584 D63 -1.12922 -0.00008 0.00000 -0.12428 -0.12493 -1.25415 D64 0.86979 -0.00007 0.00000 -0.12024 -0.11984 0.74995 D65 -1.17865 0.00002 0.00000 -0.12015 -0.11877 -1.29742 D66 0.99885 0.00000 0.00000 -0.12233 -0.12204 0.87681 D67 2.99933 0.00003 0.00000 -0.12891 -0.12760 2.87173 D68 0.58808 -0.00003 0.00000 -0.16915 -0.16906 0.41903 D69 2.76558 -0.00004 0.00000 -0.17133 -0.17232 2.59326 D70 -1.51712 -0.00002 0.00000 -0.17791 -0.17789 -1.69501 D71 -2.96860 -0.00007 0.00000 -0.11412 -0.11347 -3.08207 D72 -0.79110 -0.00008 0.00000 -0.11630 -0.11674 -0.90784 D73 1.20938 -0.00006 0.00000 -0.12288 -0.12231 1.08708 D74 -0.05195 0.00001 0.00000 0.22155 0.22124 0.16928 D75 -2.15433 0.00003 0.00000 0.23694 0.23716 -1.91717 D76 2.11090 0.00006 0.00000 0.23117 0.23022 2.34112 D77 -2.22369 0.00004 0.00000 0.22948 0.23013 -1.99356 D78 1.95711 0.00006 0.00000 0.24488 0.24606 2.20317 D79 -0.06084 0.00008 0.00000 0.23910 0.23912 0.17828 D80 2.04020 0.00004 0.00000 0.23678 0.23632 2.27651 D81 -0.06218 0.00006 0.00000 0.25218 0.25224 0.19006 D82 -2.08013 0.00008 0.00000 0.24640 0.24530 -1.83483 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.421863 0.001800 NO RMS Displacement 0.091877 0.001200 NO Predicted change in Energy=-1.476628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564436 0.059598 0.184259 2 6 0 0.739969 -0.723287 -0.871351 3 6 0 0.686068 0.657159 -0.916629 4 1 0 3.507463 0.035236 -0.387958 5 1 0 0.400405 -1.428437 -1.615780 6 1 0 0.341873 1.254942 -1.750431 7 1 0 2.771393 0.115242 1.257705 8 8 0 1.786728 1.171659 -0.222359 9 8 0 1.804813 -1.119285 -0.082353 10 6 0 -0.808090 -0.723181 1.530943 11 1 0 -0.374974 -1.281172 2.357888 12 6 0 -0.737352 0.687005 1.524843 13 1 0 -0.234808 1.207986 2.335614 14 6 0 -1.041611 1.348874 0.345462 15 1 0 -0.871085 2.422700 0.285127 16 6 0 -1.160076 -1.379360 0.369448 17 1 0 -1.056044 -2.462140 0.319917 18 6 0 -2.100199 -0.759003 -0.640801 19 6 0 -2.126685 0.796617 -0.557605 20 1 0 -1.840082 -1.097837 -1.653362 21 1 0 -3.112244 -1.148890 -0.462919 22 1 0 -3.094419 1.122129 -0.152713 23 1 0 -2.060055 1.244358 -1.557632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.248533 0.000000 3 C 2.257720 1.382240 0.000000 4 H 1.103324 2.909991 2.937099 0.000000 5 H 3.183932 1.080146 2.218136 3.647423 0.000000 6 H 3.179884 2.201057 1.082146 3.655814 2.687394 7 H 1.094630 3.059852 3.061043 1.804552 4.032548 8 O 1.416632 2.260025 1.399348 2.068770 3.259450 9 O 1.427542 1.383194 2.259062 2.079742 2.102222 10 C 3.714867 2.857884 3.182523 4.783448 3.443793 11 H 3.893900 3.461548 3.950367 4.934157 4.051288 12 C 3.618371 3.148514 2.826269 4.701282 3.953871 13 H 3.712531 3.868414 3.424691 4.774702 4.792466 14 C 3.832987 2.991406 2.248603 4.791411 3.693147 15 H 4.170999 3.718893 2.643119 5.032366 4.478994 16 C 3.997110 2.362241 3.034740 4.935652 2.525596 17 H 4.414232 2.769186 3.780744 5.250101 2.633763 18 C 4.807250 2.849734 3.137655 5.669270 2.766179 19 C 4.806265 3.259793 2.839001 5.687891 3.529418 20 H 4.910833 2.721854 3.162944 5.610823 2.265058 21 H 5.839861 3.897114 4.230229 6.725198 3.707551 22 H 5.767596 4.315615 3.884822 6.694888 4.567247 23 H 5.081709 3.490379 2.880431 5.816131 3.633330 6 7 8 9 10 6 H 0.000000 7 H 4.031175 0.000000 8 O 2.104649 2.067891 0.000000 9 O 3.249559 2.062545 2.295289 0.000000 10 C 4.000350 3.686504 3.660269 3.096270 0.000000 11 H 4.880987 3.613862 4.164974 3.276043 1.087558 12 C 3.494953 3.565047 3.107826 3.508328 1.411971 13 H 4.126806 3.375384 3.260545 3.927189 2.169229 14 C 2.513089 4.110113 2.890212 3.791697 2.398605 15 H 2.641670 4.420172 2.981043 4.454339 3.384168 16 C 3.699903 4.298753 3.942282 3.010371 1.379687 17 H 4.478528 4.708674 4.645418 3.185841 2.133552 18 C 3.354247 5.301041 4.360132 3.961160 2.527311 19 C 2.779690 5.267902 3.945611 4.399230 2.900088 20 H 3.210283 5.586732 4.511333 3.969104 3.368259 21 H 4.400798 6.259054 5.426117 4.931852 3.076660 22 H 3.791892 6.116441 4.881895 5.388076 3.386320 23 H 2.409677 5.704728 4.072589 4.764501 3.870132 11 12 13 14 15 11 H 0.000000 12 C 2.167718 0.000000 13 H 2.493201 1.086886 0.000000 14 C 3.378077 1.386212 2.152088 0.000000 15 H 4.273305 2.137152 2.466754 1.088954 0.000000 16 C 2.140075 2.404890 3.378800 2.730910 3.813959 17 H 2.451911 3.386816 4.267000 3.811127 4.888464 18 C 3.498742 2.939099 4.025888 2.556652 3.534303 19 C 3.985699 2.505764 3.481255 1.515884 2.220557 20 H 4.274375 3.808236 4.879103 3.258719 4.134111 21 H 3.932823 3.600253 4.654706 3.343625 4.282362 22 H 4.412976 2.925627 3.791638 2.124527 2.612739 23 H 4.954705 3.400271 4.300025 2.161000 2.489558 16 17 18 19 20 16 C 0.000000 17 H 1.088893 0.000000 18 C 1.513036 2.216736 0.000000 19 C 2.555120 3.540596 1.558068 0.000000 20 H 2.152539 2.523861 1.098977 2.207211 0.000000 21 H 2.134692 2.562307 1.099040 2.182955 1.743031 22 H 3.204962 4.150342 2.182970 1.098364 2.958641 23 H 3.377499 4.274501 2.203553 1.097710 2.354449 21 22 23 21 H 0.000000 22 H 2.292176 0.000000 23 H 2.834279 1.748898 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.566933 -0.008926 0.253379 2 6 0 0.769105 -0.682598 -0.917040 3 6 0 0.743734 0.698758 -0.874641 4 1 0 3.530393 -0.017117 -0.284211 5 1 0 0.444497 -1.331023 -1.717596 6 1 0 0.443155 1.356107 -1.679989 7 1 0 2.733950 -0.026713 1.335046 8 8 0 1.826957 1.143594 -0.108531 9 8 0 1.795292 -1.151462 -0.116832 10 6 0 -0.868915 -0.802701 1.421756 11 1 0 -0.478463 -1.421848 2.226111 12 6 0 -0.770673 0.603099 1.509729 13 1 0 -0.289328 1.059973 2.370481 14 6 0 -1.016966 1.345663 0.365385 15 1 0 -0.823486 2.417176 0.381121 16 6 0 -1.189120 -1.375268 0.208014 17 1 0 -1.104288 -2.454658 0.092215 18 6 0 -2.077935 -0.671100 -0.793700 19 6 0 -2.077407 0.876198 -0.610817 20 1 0 -1.786109 -0.949936 -1.815874 21 1 0 -3.103381 -1.049433 -0.678749 22 1 0 -3.053350 1.196109 -0.221462 23 1 0 -1.964122 1.385547 -1.576579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9459999 0.9974014 0.9277112 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 648.7993848572 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= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999456 -0.031636 0.001355 0.009236 Ang= -3.78 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=164758057. 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) = -500.490200920 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 0.000442119 -0.002037977 0.000002303 2 6 -0.002673652 -0.000886356 0.000133893 3 6 0.003112677 0.000822354 -0.000926846 4 1 0.000116434 -0.000482497 0.000016811 5 1 0.000166588 0.000053642 -0.000171913 6 1 -0.000317374 0.000189869 0.000344886 7 1 0.000081589 0.000402883 -0.000018274 8 8 -0.002962442 0.000720515 0.000518010 9 8 0.001848786 0.001443117 0.000351844 10 6 0.000420614 0.000715875 0.001453690 11 1 0.000060423 0.000085821 -0.000095569 12 6 0.000117062 -0.000106475 -0.001325583 13 1 0.000063925 0.000022068 0.000060453 14 6 -0.000375238 0.000451532 0.001271146 15 1 0.000181655 -0.000047901 -0.000003937 16 6 0.000331850 -0.000946952 -0.001260221 17 1 -0.000205975 -0.000096689 0.000273692 18 6 -0.000842203 0.000787941 -0.000193829 19 6 0.000613825 -0.001043400 -0.000472679 20 1 -0.000109326 0.000111797 -0.000198812 21 1 -0.000037455 0.000413237 0.000262997 22 1 -0.000216193 -0.000229360 0.000086698 23 1 0.000182309 -0.000343044 -0.000108760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003112677 RMS 0.000871504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001521729 RMS 0.000325959 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00062 0.00085 0.00326 0.00470 Eigenvalues --- 0.01345 0.01442 0.01500 0.01601 0.02301 Eigenvalues --- 0.02378 0.02529 0.02833 0.03215 0.03522 Eigenvalues --- 0.03611 0.04078 0.04362 0.04642 0.05182 Eigenvalues --- 0.05184 0.05469 0.07191 0.07201 0.07503 Eigenvalues --- 0.07547 0.07939 0.08522 0.09171 0.09494 Eigenvalues --- 0.09535 0.10086 0.10656 0.10967 0.11799 Eigenvalues --- 0.11867 0.12653 0.14550 0.18539 0.18969 Eigenvalues --- 0.23305 0.25496 0.25825 0.25958 0.28622 Eigenvalues --- 0.29526 0.29891 0.30408 0.31508 0.31906 Eigenvalues --- 0.32015 0.32734 0.33956 0.35268 0.35273 Eigenvalues --- 0.35973 0.36064 0.37355 0.38794 0.39094 Eigenvalues --- 0.41542 0.41628 0.43830 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 0.56398 0.55921 -0.17621 0.17333 -0.15526 D17 R5 D49 D52 D9 1 0.15139 -0.12402 0.11870 -0.11654 -0.11514 RFO step: Lambda0=1.172947549D-08 Lambda=-5.47397934D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04167048 RMS(Int)= 0.00110434 Iteration 2 RMS(Cart)= 0.00143213 RMS(Int)= 0.00036644 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00036644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08498 0.00010 0.00000 0.00171 0.00171 2.08669 R2 2.06855 0.00002 0.00000 -0.00135 -0.00135 2.06720 R3 2.67705 0.00152 0.00000 0.00897 0.00883 2.68588 R4 2.69766 -0.00114 0.00000 -0.01320 -0.01304 2.68462 R5 2.61205 0.00048 0.00000 0.00278 0.00262 2.61467 R6 2.04118 0.00003 0.00000 0.00178 0.00178 2.04296 R7 2.61386 0.00108 0.00000 0.01522 0.01540 2.62926 R8 4.46399 -0.00011 0.00000 -0.08742 -0.08744 4.37655 R9 2.04496 -0.00006 0.00000 -0.00127 -0.00127 2.04369 R10 2.64438 -0.00127 0.00000 -0.01107 -0.01127 2.63311 R11 4.24924 -0.00017 0.00000 0.07482 0.07476 4.32400 R12 2.05519 -0.00009 0.00000 -0.00080 -0.00080 2.05439 R13 2.66824 -0.00028 0.00000 -0.00165 -0.00134 2.66690 R14 2.60723 0.00121 0.00000 0.00571 0.00589 2.61312 R15 2.05392 0.00009 0.00000 0.00043 0.00043 2.05434 R16 2.61956 -0.00082 0.00000 -0.00574 -0.00563 2.61393 R17 2.05783 -0.00002 0.00000 -0.00022 -0.00022 2.05760 R18 2.86461 0.00043 0.00000 -0.00150 -0.00156 2.86305 R19 2.05771 0.00006 0.00000 0.00021 0.00021 2.05792 R20 2.85922 0.00063 0.00000 0.00342 0.00336 2.86258 R21 2.94432 -0.00091 0.00000 -0.00202 -0.00218 2.94214 R22 2.07677 0.00012 0.00000 -0.00044 -0.00044 2.07633 R23 2.07688 -0.00007 0.00000 -0.00070 -0.00070 2.07619 R24 2.07561 0.00016 0.00000 0.00087 0.00087 2.07647 R25 2.07437 -0.00003 0.00000 0.00048 0.00048 2.07485 A1 1.92636 -0.00007 0.00000 0.00224 0.00221 1.92857 A2 1.91526 0.00048 0.00000 0.00241 0.00265 1.91791 A3 1.91741 -0.00020 0.00000 -0.00036 -0.00010 1.91730 A4 1.92343 -0.00027 0.00000 -0.01081 -0.01051 1.91291 A5 1.90258 0.00027 0.00000 0.00927 0.00953 1.91211 A6 1.87815 -0.00021 0.00000 -0.00284 -0.00391 1.87423 A7 2.23591 0.00007 0.00000 -0.00914 -0.01002 2.22589 A8 1.91201 -0.00051 0.00000 -0.00987 -0.01027 1.90174 A9 1.83715 0.00015 0.00000 0.02560 0.02497 1.86212 A10 2.03559 0.00029 0.00000 -0.00352 -0.00364 2.03195 A11 1.49857 0.00006 0.00000 0.03310 0.03346 1.53203 A12 1.81325 0.00021 0.00000 -0.01498 -0.01429 1.79895 A13 2.20103 0.00004 0.00000 0.01728 0.01648 2.21751 A14 1.89681 0.00036 0.00000 0.00716 0.00615 1.90296 A15 1.89526 -0.00019 0.00000 -0.02095 -0.02136 1.87389 A16 2.01457 0.00000 0.00000 0.01450 0.01400 2.02857 A17 1.58895 -0.00005 0.00000 -0.03245 -0.03200 1.55695 A18 1.78520 -0.00048 0.00000 -0.00806 -0.00750 1.77769 A19 1.86042 0.00006 0.00000 -0.00726 -0.00913 1.85128 A20 1.85434 0.00031 0.00000 -0.00088 -0.00188 1.85245 A21 2.08950 0.00009 0.00000 0.00068 0.00076 2.09026 A22 2.09175 0.00015 0.00000 0.00281 0.00288 2.09463 A23 2.07618 -0.00024 0.00000 -0.00498 -0.00516 2.07102 A24 2.09286 -0.00017 0.00000 -0.00252 -0.00241 2.09045 A25 2.05957 0.00039 0.00000 0.00769 0.00745 2.06701 A26 2.10282 -0.00019 0.00000 -0.00413 -0.00402 2.09879 A27 1.73353 -0.00007 0.00000 -0.02593 -0.02582 1.70771 A28 1.72332 -0.00012 0.00000 0.00587 0.00599 1.72931 A29 1.67451 0.00000 0.00000 -0.01779 -0.01773 1.65678 A30 2.07556 -0.00007 0.00000 0.00169 0.00162 2.07718 A31 2.08290 -0.00007 0.00000 0.01476 0.01392 2.09682 A32 2.02454 0.00023 0.00000 0.00159 0.00163 2.02618 A33 1.67589 -0.00033 0.00000 0.01438 0.01453 1.69043 A34 1.74714 0.00023 0.00000 -0.00349 -0.00337 1.74377 A35 1.60599 0.00016 0.00000 0.02389 0.02379 1.62978 A36 2.07928 -0.00001 0.00000 -0.00248 -0.00252 2.07675 A37 2.12424 -0.00020 0.00000 -0.01006 -0.01078 2.11347 A38 2.02272 0.00019 0.00000 -0.00014 -0.00011 2.02261 A39 1.96522 -0.00018 0.00000 0.00425 0.00305 1.96826 A40 1.91954 0.00014 0.00000 0.00044 0.00081 1.92035 A41 1.89510 0.00022 0.00000 -0.00465 -0.00427 1.89083 A42 1.94019 -0.00006 0.00000 -0.00337 -0.00306 1.93713 A43 1.90699 -0.00016 0.00000 -0.00203 -0.00161 1.90538 A44 1.83144 0.00007 0.00000 0.00531 0.00512 1.83656 A45 1.96425 0.00048 0.00000 0.00623 0.00499 1.96924 A46 1.87874 -0.00011 0.00000 0.00221 0.00255 1.88129 A47 1.92909 0.00005 0.00000 -0.00264 -0.00221 1.92688 A48 1.90769 -0.00035 0.00000 -0.00413 -0.00372 1.90396 A49 1.93646 -0.00030 0.00000 -0.00078 -0.00046 1.93599 A50 1.84256 0.00021 0.00000 -0.00133 -0.00153 1.84103 D1 1.92209 -0.00045 0.00000 -0.09635 -0.09652 1.82556 D2 -2.23626 -0.00040 0.00000 -0.09900 -0.09885 -2.33512 D3 -0.16371 -0.00036 0.00000 -0.09561 -0.09558 -0.25929 D4 -1.87845 -0.00032 0.00000 0.06254 0.06268 -1.81577 D5 2.29185 -0.00028 0.00000 0.05417 0.05396 2.34581 D6 0.20598 0.00002 0.00000 0.06356 0.06349 0.26947 D7 -0.07078 0.00042 0.00000 0.06628 0.06626 -0.00452 D8 -2.58167 -0.00025 0.00000 -0.00209 -0.00254 -2.58421 D9 1.77244 0.00022 0.00000 0.01400 0.01355 1.78599 D10 2.58230 0.00011 0.00000 0.01374 0.01399 2.59629 D11 0.07141 -0.00056 0.00000 -0.05463 -0.05481 0.01660 D12 -1.85767 -0.00009 0.00000 -0.03854 -0.03872 -1.89639 D13 -1.76078 0.00020 0.00000 0.00479 0.00514 -1.75564 D14 2.01151 -0.00047 0.00000 -0.06358 -0.06365 1.94786 D15 0.08243 0.00000 0.00000 -0.04749 -0.04757 0.03487 D16 -0.17126 0.00027 0.00000 -0.00613 -0.00631 -0.17756 D17 2.54448 -0.00004 0.00000 -0.05342 -0.05379 2.49069 D18 -2.12705 0.00021 0.00000 -0.02397 -0.02364 -2.15068 D19 -1.06473 0.00015 0.00000 0.03831 0.03884 -1.02589 D20 3.10542 0.00020 0.00000 0.03779 0.03829 -3.13948 D21 1.06771 -0.00006 0.00000 0.03319 0.03361 1.10132 D22 2.97683 0.00005 0.00000 0.03504 0.03469 3.01152 D23 0.86379 0.00009 0.00000 0.03452 0.03414 0.89793 D24 -1.17391 -0.00017 0.00000 0.02993 0.02946 -1.14445 D25 0.94479 -0.00027 0.00000 0.03135 0.03122 0.97602 D26 -1.16825 -0.00023 0.00000 0.03083 0.03068 -1.13757 D27 3.07723 -0.00048 0.00000 0.02624 0.02599 3.10323 D28 0.05960 0.00049 0.00000 0.09160 0.09160 0.15120 D29 -2.52631 -0.00010 0.00000 0.02991 0.02976 -2.49655 D30 2.06167 0.00020 0.00000 0.06701 0.06642 2.12809 D31 0.92228 0.00020 0.00000 0.04429 0.04383 0.96611 D32 3.04118 0.00007 0.00000 0.04047 0.04005 3.08123 D33 -1.19109 0.00029 0.00000 0.03923 0.03885 -1.15224 D34 -3.11115 0.00017 0.00000 0.04254 0.04266 -3.06849 D35 -0.99225 0.00004 0.00000 0.03872 0.03888 -0.95336 D36 1.05866 0.00026 0.00000 0.03748 0.03768 1.09635 D37 -1.08092 0.00010 0.00000 0.04829 0.04856 -1.03236 D38 1.03798 -0.00003 0.00000 0.04448 0.04478 1.08276 D39 3.08889 0.00019 0.00000 0.04323 0.04359 3.13248 D40 0.02012 -0.00008 0.00000 -0.01039 -0.01038 0.00974 D41 2.91125 0.00003 0.00000 -0.00644 -0.00642 2.90483 D42 -2.87929 -0.00012 0.00000 -0.00386 -0.00388 -2.88317 D43 0.01185 -0.00001 0.00000 0.00008 0.00008 0.01193 D44 -1.76842 0.00001 0.00000 0.01943 0.01924 -1.74918 D45 0.06618 0.00008 0.00000 0.02340 0.02342 0.08960 D46 2.83700 0.00006 0.00000 -0.01631 -0.01609 2.82091 D47 1.13067 0.00004 0.00000 0.01259 0.01242 1.14309 D48 2.96527 0.00011 0.00000 0.01656 0.01659 2.98186 D49 -0.54709 0.00009 0.00000 -0.02315 -0.02292 -0.57001 D50 -1.16692 -0.00022 0.00000 0.00595 0.00616 -1.16077 D51 -3.00760 -0.00002 0.00000 0.01448 0.01444 -2.99316 D52 0.61816 -0.00029 0.00000 -0.02666 -0.02690 0.59126 D53 1.72272 -0.00011 0.00000 0.01017 0.01039 1.73311 D54 -0.11795 0.00009 0.00000 0.01870 0.01867 -0.09928 D55 -2.77538 -0.00018 0.00000 -0.02244 -0.02267 -2.79805 D56 1.13250 0.00013 0.00000 0.04095 0.04065 1.17315 D57 -3.04749 -0.00009 0.00000 0.04111 0.04080 -3.00669 D58 -1.04339 0.00012 0.00000 0.03937 0.03925 -1.00414 D59 -0.68620 0.00023 0.00000 0.07849 0.07856 -0.60764 D60 1.41699 0.00001 0.00000 0.07865 0.07871 1.49570 D61 -2.86209 0.00022 0.00000 0.07691 0.07716 -2.78493 D62 2.92584 0.00005 0.00000 0.03863 0.03851 2.96436 D63 -1.25415 -0.00017 0.00000 0.03879 0.03866 -1.21549 D64 0.74995 0.00004 0.00000 0.03705 0.03711 0.78706 D65 -1.29742 0.00027 0.00000 0.04323 0.04350 -1.25392 D66 0.87681 0.00017 0.00000 0.04226 0.04234 0.91915 D67 2.87173 0.00044 0.00000 0.04625 0.04652 2.91824 D68 0.41903 -0.00004 0.00000 0.07401 0.07398 0.49300 D69 2.59326 -0.00014 0.00000 0.07304 0.07282 2.66608 D70 -1.69501 0.00013 0.00000 0.07703 0.07699 -1.61802 D71 -3.08207 -0.00009 0.00000 0.03512 0.03523 -3.04684 D72 -0.90784 -0.00020 0.00000 0.03414 0.03407 -0.87377 D73 1.08708 0.00007 0.00000 0.03814 0.03825 1.12533 D74 0.16928 -0.00021 0.00000 -0.09461 -0.09468 0.07461 D75 -1.91717 -0.00014 0.00000 -0.09857 -0.09854 -2.01571 D76 2.34112 -0.00001 0.00000 -0.09403 -0.09421 2.24692 D77 -1.99356 -0.00021 0.00000 -0.09580 -0.09568 -2.08924 D78 2.20317 -0.00014 0.00000 -0.09975 -0.09955 2.10363 D79 0.17828 -0.00001 0.00000 -0.09521 -0.09521 0.08307 D80 2.27651 -0.00016 0.00000 -0.09912 -0.09920 2.17731 D81 0.19006 -0.00009 0.00000 -0.10308 -0.10307 0.08699 D82 -1.83483 0.00004 0.00000 -0.09853 -0.09873 -1.93357 Item Value Threshold Converged? Maximum Force 0.001522 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.169788 0.001800 NO RMS Displacement 0.041550 0.001200 NO Predicted change in Energy=-3.456223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.573831 0.020831 0.179469 2 6 0 0.722636 -0.707947 -0.866860 3 6 0 0.707973 0.675369 -0.892090 4 1 0 3.481838 0.008345 -0.448774 5 1 0 0.396563 -1.384371 -1.644603 6 1 0 0.369358 1.308838 -1.700574 7 1 0 2.841894 0.048619 1.239666 8 8 0 1.779429 1.154889 -0.141385 9 8 0 1.789836 -1.134528 -0.082671 10 6 0 -0.793894 -0.711271 1.529052 11 1 0 -0.340878 -1.258568 2.351918 12 6 0 -0.764202 0.699673 1.525577 13 1 0 -0.280564 1.231465 2.341115 14 6 0 -1.083877 1.362225 0.354180 15 1 0 -0.930174 2.438666 0.297469 16 6 0 -1.126608 -1.370516 0.359934 17 1 0 -1.006311 -2.451756 0.311148 18 6 0 -2.107542 -0.769084 -0.625307 19 6 0 -2.123991 0.787235 -0.585475 20 1 0 -1.894306 -1.134598 -1.639294 21 1 0 -3.111534 -1.146695 -0.387636 22 1 0 -3.110918 1.127523 -0.242561 23 1 0 -2.003135 1.206570 -1.592986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.247854 0.000000 3 C 2.249019 1.383624 0.000000 4 H 1.104229 2.881158 2.887175 0.000000 5 H 3.168963 1.081090 2.214900 3.590068 0.000000 6 H 3.170682 2.210725 1.081475 3.598029 2.693927 7 H 1.093914 3.082386 3.080718 1.806095 4.043775 8 O 1.421306 2.261258 1.393384 2.075391 3.258808 9 O 1.420640 1.391345 2.258609 2.074382 2.107905 10 C 3.701204 2.835536 3.168644 4.765661 3.455769 11 H 3.853819 3.434353 3.919667 4.905313 4.065935 12 C 3.662689 3.148942 2.830725 4.733376 3.967450 13 H 3.779672 3.880572 3.426378 4.840989 4.815294 14 C 3.899832 3.006667 2.288163 4.829439 3.705487 15 H 4.258862 3.740136 2.684734 5.092072 4.488596 16 C 3.957482 2.315972 3.019751 4.877811 2.517621 17 H 4.352980 2.723569 3.763703 5.174269 2.632932 18 C 4.815276 2.841125 3.175648 5.645948 2.772740 19 C 4.821000 3.227697 2.850709 5.661332 3.491535 20 H 4.960561 2.761714 3.256708 5.623751 2.304451 21 H 5.831647 3.888832 4.261810 6.694058 3.734060 22 H 5.806828 4.295909 3.900033 6.690255 4.536271 23 H 5.049376 3.409173 2.850182 5.729738 3.531882 6 7 8 9 10 6 H 0.000000 7 H 4.043093 0.000000 8 O 2.107860 2.063969 0.000000 9 O 3.256593 2.062823 2.290193 0.000000 10 C 3.983024 3.725604 3.590947 3.074485 0.000000 11 H 4.849608 3.616058 4.066576 3.237677 1.087137 12 C 3.473340 3.675533 3.075068 3.531836 1.411261 13 H 4.094343 3.515972 3.226801 3.969788 2.167297 14 C 2.517292 4.233359 2.913262 3.831820 2.400792 15 H 2.637702 4.563832 3.030285 4.506737 3.384889 16 C 3.696288 4.305448 3.882531 2.959263 1.382801 17 H 4.481245 4.682168 4.579631 3.115866 2.134877 18 C 3.407198 5.351979 4.363989 3.951906 2.523941 19 C 2.780703 5.341976 3.945767 4.389080 2.913057 20 H 3.331413 5.667451 4.580591 3.999497 3.380611 21 H 4.457585 6.286509 5.411049 4.910864 3.038872 22 H 3.777698 6.228724 4.891471 5.399984 3.447953 23 H 2.377133 5.730539 4.051865 4.706211 3.858432 11 12 13 14 15 11 H 0.000000 12 C 2.167199 0.000000 13 H 2.490787 1.087111 0.000000 14 C 3.378100 1.383235 2.147166 0.000000 15 H 4.270547 2.135391 2.460858 1.088837 0.000000 16 C 2.144273 2.403278 3.378043 2.733082 3.814755 17 H 2.455859 3.385995 4.267739 3.815013 4.891034 18 C 3.496365 2.930549 4.017426 2.559251 3.539403 19 C 3.999135 2.512615 3.487190 1.515058 2.220813 20 H 4.284657 3.828589 4.903680 3.296189 4.177178 21 H 3.897975 3.546749 4.595228 3.310040 4.252354 22 H 4.483065 2.969250 3.833679 2.126048 2.601225 23 H 4.939866 3.393720 4.294767 2.158870 2.498624 16 17 18 19 20 16 C 0.000000 17 H 1.089004 0.000000 18 C 1.514811 2.218343 0.000000 19 C 2.558215 3.541780 1.556916 0.000000 20 H 2.154514 2.515484 1.098745 2.203800 0.000000 21 H 2.132812 2.573606 1.098671 2.180474 1.745978 22 H 3.246642 4.188938 2.179535 1.098823 2.923731 23 H 3.350160 4.242963 2.202388 1.097964 2.344154 21 22 23 21 H 0.000000 22 H 2.278840 0.000000 23 H 2.866927 1.748450 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580656 0.000224 0.221798 2 6 0 0.757883 -0.694187 -0.895403 3 6 0 0.751987 0.689418 -0.891337 4 1 0 3.507222 -0.004713 -0.378847 5 1 0 0.451658 -1.351781 -1.696998 6 1 0 0.441729 1.342128 -1.695885 7 1 0 2.816581 0.003698 1.289963 8 8 0 1.802924 1.145942 -0.098471 9 8 0 1.798313 -1.144226 -0.088675 10 6 0 -0.830645 -0.738799 1.452970 11 1 0 -0.405978 -1.306401 2.277198 12 6 0 -0.792707 0.671679 1.480710 13 1 0 -0.330974 1.182858 2.321727 14 6 0 -1.072855 1.361074 0.314696 15 1 0 -0.911284 2.437469 0.285796 16 6 0 -1.131534 -1.370839 0.260438 17 1 0 -1.016062 -2.451545 0.192088 18 6 0 -2.078627 -0.742264 -0.740841 19 6 0 -2.087282 0.812927 -0.668094 20 1 0 -1.836836 -1.087459 -1.755542 21 1 0 -3.091535 -1.118391 -0.541782 22 1 0 -3.082178 1.152169 -0.347924 23 1 0 -1.933488 1.252843 -1.662251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511777 0.9990077 0.9277893 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 649.0607359839 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.019876 -0.001353 -0.006311 Ang= 2.39 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=164758057. 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) = -500.490534929 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 -0.000053483 0.000495668 -0.000323989 2 6 0.000389426 0.000409623 0.000058231 3 6 0.000008313 -0.000371242 -0.000056794 4 1 0.000017648 0.000075584 -0.000014625 5 1 0.000014910 0.000110705 -0.000068555 6 1 0.000035199 -0.000018718 -0.000032847 7 1 0.000011799 -0.000040242 -0.000009816 8 8 0.000154210 -0.000329994 0.000233066 9 8 -0.000553477 -0.000342723 0.000131559 10 6 -0.000158019 -0.000262803 -0.000201528 11 1 0.000027444 -0.000007757 -0.000006679 12 6 0.000072519 0.000143492 0.000032374 13 1 -0.000011930 0.000004096 -0.000009437 14 6 -0.000116280 -0.000052768 0.000019442 15 1 -0.000066167 0.000005580 -0.000014461 16 6 0.000066488 0.000222535 0.000145275 17 1 0.000047547 0.000023064 -0.000024128 18 6 0.000159949 -0.000223110 -0.000013492 19 6 -0.000080551 0.000149315 0.000182612 20 1 -0.000124408 -0.000088539 0.000030927 21 1 0.000030180 -0.000031468 0.000090689 22 1 0.000010509 0.000126119 -0.000171594 23 1 0.000118172 0.000003582 0.000023771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553477 RMS 0.000168882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410674 RMS 0.000074962 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 0.00055 0.00060 0.00329 0.00477 Eigenvalues --- 0.01345 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02380 0.02529 0.02836 0.03217 0.03524 Eigenvalues --- 0.03616 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05189 0.05476 0.07198 0.07201 0.07503 Eigenvalues --- 0.07549 0.07938 0.08524 0.09185 0.09479 Eigenvalues --- 0.09537 0.10073 0.10656 0.10966 0.11803 Eigenvalues --- 0.11868 0.12646 0.14565 0.18592 0.18982 Eigenvalues --- 0.23183 0.25511 0.25821 0.25879 0.28654 Eigenvalues --- 0.29310 0.29886 0.30412 0.31511 0.31909 Eigenvalues --- 0.31978 0.32734 0.33958 0.35267 0.35273 Eigenvalues --- 0.35974 0.36064 0.37280 0.38793 0.39085 Eigenvalues --- 0.41558 0.41597 0.43839 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 0.56397 0.55891 -0.17561 0.17522 -0.15329 D17 R5 D52 D49 D59 1 0.15140 -0.12389 -0.11781 0.11766 0.11341 RFO step: Lambda0=4.075402109D-07 Lambda=-1.35785119D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03770643 RMS(Int)= 0.00111323 Iteration 2 RMS(Cart)= 0.00145009 RMS(Int)= 0.00031750 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00031750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08669 0.00002 0.00000 0.00183 0.00183 2.08852 R2 2.06720 -0.00001 0.00000 -0.00188 -0.00188 2.06532 R3 2.68588 -0.00041 0.00000 -0.00641 -0.00642 2.67945 R4 2.68462 0.00024 0.00000 0.00160 0.00165 2.68627 R5 2.61467 -0.00034 0.00000 -0.00075 -0.00091 2.61376 R6 2.04296 -0.00002 0.00000 0.00076 0.00076 2.04372 R7 2.62926 -0.00026 0.00000 0.00207 0.00212 2.63138 R8 4.37655 0.00001 0.00000 -0.02374 -0.02378 4.35278 R9 2.04369 0.00000 0.00000 0.00029 0.00029 2.04398 R10 2.63311 -0.00002 0.00000 0.00150 0.00144 2.63455 R11 4.32400 0.00009 0.00000 0.01121 0.01117 4.33517 R12 2.05439 0.00001 0.00000 -0.00020 -0.00020 2.05419 R13 2.66690 0.00013 0.00000 0.00054 0.00053 2.66743 R14 2.61312 -0.00024 0.00000 -0.00101 -0.00100 2.61211 R15 2.05434 -0.00001 0.00000 -0.00026 -0.00026 2.05408 R16 2.61393 0.00000 0.00000 -0.00062 -0.00064 2.61330 R17 2.05760 0.00000 0.00000 0.00020 0.00020 2.05781 R18 2.86305 -0.00012 0.00000 -0.00081 -0.00075 2.86229 R19 2.05792 -0.00002 0.00000 -0.00018 -0.00018 2.05774 R20 2.86258 -0.00015 0.00000 -0.00108 -0.00103 2.86155 R21 2.94214 0.00019 0.00000 0.00191 0.00206 2.94421 R22 2.07633 -0.00002 0.00000 -0.00085 -0.00085 2.07548 R23 2.07619 0.00000 0.00000 0.00020 0.00020 2.07638 R24 2.07647 -0.00002 0.00000 -0.00034 -0.00034 2.07613 R25 2.07485 -0.00001 0.00000 0.00063 0.00063 2.07548 A1 1.92857 -0.00001 0.00000 0.00313 0.00311 1.93168 A2 1.91791 -0.00003 0.00000 0.00123 0.00159 1.91951 A3 1.91730 0.00009 0.00000 0.00193 0.00235 1.91966 A4 1.91291 -0.00001 0.00000 0.00032 0.00071 1.91362 A5 1.91211 -0.00007 0.00000 -0.00262 -0.00228 1.90984 A6 1.87423 0.00002 0.00000 -0.00421 -0.00577 1.86846 A7 2.22589 -0.00008 0.00000 -0.00573 -0.00575 2.22014 A8 1.90174 0.00013 0.00000 -0.00027 -0.00070 1.90104 A9 1.86212 0.00003 0.00000 0.00466 0.00444 1.86656 A10 2.03195 -0.00003 0.00000 0.00570 0.00606 2.03802 A11 1.53203 0.00005 0.00000 0.01374 0.01386 1.54589 A12 1.79895 -0.00015 0.00000 -0.02032 -0.01992 1.77904 A13 2.21751 -0.00002 0.00000 0.00219 0.00227 2.21978 A14 1.90296 0.00001 0.00000 -0.00405 -0.00456 1.89840 A15 1.87389 0.00003 0.00000 -0.00288 -0.00310 1.87079 A16 2.02857 0.00001 0.00000 0.00694 0.00721 2.03578 A17 1.55695 0.00001 0.00000 -0.00685 -0.00680 1.55015 A18 1.77769 -0.00004 0.00000 0.00190 0.00242 1.78011 A19 1.85128 -0.00002 0.00000 -0.00965 -0.01177 1.83951 A20 1.85245 -0.00017 0.00000 -0.01389 -0.01568 1.83677 A21 2.09026 0.00000 0.00000 -0.00047 -0.00043 2.08983 A22 2.09463 -0.00001 0.00000 0.00176 0.00180 2.09643 A23 2.07102 0.00001 0.00000 -0.00147 -0.00156 2.06946 A24 2.09045 0.00003 0.00000 -0.00014 -0.00009 2.09036 A25 2.06701 -0.00005 0.00000 0.00131 0.00121 2.06822 A26 2.09879 0.00002 0.00000 -0.00178 -0.00173 2.09706 A27 1.70771 -0.00005 0.00000 -0.00915 -0.00900 1.69871 A28 1.72931 0.00002 0.00000 0.00618 0.00625 1.73555 A29 1.65678 0.00002 0.00000 -0.00937 -0.00954 1.64724 A30 2.07718 0.00001 0.00000 -0.00037 -0.00039 2.07679 A31 2.09682 0.00004 0.00000 0.00888 0.00861 2.10544 A32 2.02618 -0.00005 0.00000 -0.00307 -0.00286 2.02331 A33 1.69043 0.00000 0.00000 0.00386 0.00399 1.69442 A34 1.74377 -0.00001 0.00000 -0.00656 -0.00649 1.73728 A35 1.62978 0.00001 0.00000 0.01412 0.01393 1.64371 A36 2.07675 0.00000 0.00000 0.00021 0.00018 2.07693 A37 2.11347 0.00006 0.00000 -0.00566 -0.00593 2.10753 A38 2.02261 -0.00005 0.00000 0.00081 0.00105 2.02366 A39 1.96826 0.00001 0.00000 0.00142 0.00072 1.96899 A40 1.92035 -0.00003 0.00000 0.00175 0.00198 1.92233 A41 1.89083 -0.00003 0.00000 -0.00478 -0.00458 1.88625 A42 1.93713 0.00003 0.00000 -0.00004 0.00015 1.93729 A43 1.90538 0.00004 0.00000 0.00028 0.00049 1.90588 A44 1.83656 -0.00002 0.00000 0.00120 0.00110 1.83766 A45 1.96924 -0.00007 0.00000 0.00043 -0.00026 1.96898 A46 1.88129 0.00001 0.00000 0.00465 0.00484 1.88613 A47 1.92688 -0.00002 0.00000 -0.00503 -0.00481 1.92207 A48 1.90396 0.00009 0.00000 0.00274 0.00294 1.90691 A49 1.93599 0.00003 0.00000 0.00005 0.00025 1.93624 A50 1.84103 -0.00004 0.00000 -0.00279 -0.00289 1.83814 D1 1.82556 0.00003 0.00000 -0.10389 -0.10417 1.72139 D2 -2.33512 -0.00001 0.00000 -0.09901 -0.09882 -2.43394 D3 -0.25929 -0.00008 0.00000 -0.10441 -0.10448 -0.36377 D4 -1.81577 0.00007 0.00000 0.09759 0.09778 -1.71799 D5 2.34581 0.00006 0.00000 0.09415 0.09388 2.43970 D6 0.26947 0.00010 0.00000 0.09766 0.09760 0.36707 D7 -0.00452 -0.00001 0.00000 -0.00050 -0.00052 -0.00504 D8 -2.58421 0.00000 0.00000 -0.01210 -0.01192 -2.59613 D9 1.78599 0.00003 0.00000 -0.01108 -0.01118 1.77481 D10 2.59629 0.00004 0.00000 0.00101 0.00090 2.59719 D11 0.01660 0.00005 0.00000 -0.01059 -0.01050 0.00610 D12 -1.89639 0.00008 0.00000 -0.00956 -0.00976 -1.90614 D13 -1.75564 -0.00006 0.00000 -0.02022 -0.02016 -1.77580 D14 1.94786 -0.00005 0.00000 -0.03182 -0.03157 1.91629 D15 0.03487 -0.00003 0.00000 -0.03080 -0.03082 0.00405 D16 -0.17756 -0.00007 0.00000 -0.05355 -0.05325 -0.23082 D17 2.49069 -0.00005 0.00000 -0.05597 -0.05585 2.43484 D18 -2.15068 -0.00008 0.00000 -0.04912 -0.04869 -2.19937 D19 -1.02589 -0.00003 0.00000 0.02496 0.02505 -1.00084 D20 -3.13948 -0.00002 0.00000 0.02528 0.02537 -3.11411 D21 1.10132 0.00003 0.00000 0.02227 0.02219 1.12351 D22 3.01152 0.00003 0.00000 0.02530 0.02526 3.03678 D23 0.89793 0.00004 0.00000 0.02563 0.02558 0.92351 D24 -1.14445 0.00009 0.00000 0.02262 0.02240 -1.12205 D25 0.97602 0.00006 0.00000 0.01762 0.01733 0.99335 D26 -1.13757 0.00007 0.00000 0.01794 0.01765 -1.11992 D27 3.10323 0.00012 0.00000 0.01493 0.01448 3.11770 D28 0.15120 0.00004 0.00000 0.07097 0.07075 0.22195 D29 -2.49655 0.00006 0.00000 0.06200 0.06197 -2.43457 D30 2.12809 0.00006 0.00000 0.06709 0.06668 2.19476 D31 0.96611 0.00002 0.00000 0.02788 0.02778 0.99389 D32 3.08123 0.00003 0.00000 0.02662 0.02652 3.10775 D33 -1.15224 -0.00001 0.00000 0.02247 0.02252 -1.12972 D34 -3.06849 0.00001 0.00000 0.02689 0.02689 -3.04160 D35 -0.95336 0.00002 0.00000 0.02563 0.02563 -0.92774 D36 1.09635 -0.00002 0.00000 0.02147 0.02163 1.11798 D37 -1.03236 0.00002 0.00000 0.03262 0.03295 -0.99941 D38 1.08276 0.00003 0.00000 0.03136 0.03168 1.11445 D39 3.13248 -0.00001 0.00000 0.02721 0.02769 -3.12302 D40 0.00974 0.00000 0.00000 -0.00994 -0.00994 -0.00021 D41 2.90483 -0.00002 0.00000 -0.01292 -0.01294 2.89189 D42 -2.88317 0.00002 0.00000 -0.00937 -0.00937 -2.89253 D43 0.01193 0.00000 0.00000 -0.01235 -0.01236 -0.00043 D44 -1.74918 0.00002 0.00000 0.01018 0.01004 -1.73913 D45 0.08960 0.00001 0.00000 0.00487 0.00488 0.09448 D46 2.82091 -0.00001 0.00000 -0.00780 -0.00769 2.81322 D47 1.14309 0.00000 0.00000 0.00928 0.00914 1.15222 D48 2.98186 -0.00001 0.00000 0.00397 0.00397 2.98583 D49 -0.57001 -0.00003 0.00000 -0.00870 -0.00860 -0.57861 D50 -1.16077 0.00002 0.00000 0.00627 0.00644 -1.15433 D51 -2.99316 0.00002 0.00000 0.00467 0.00467 -2.98848 D52 0.59126 0.00002 0.00000 -0.00824 -0.00837 0.58288 D53 1.73311 0.00001 0.00000 0.00352 0.00367 1.73678 D54 -0.09928 0.00001 0.00000 0.00192 0.00191 -0.09737 D55 -2.79805 0.00001 0.00000 -0.01100 -0.01114 -2.80919 D56 1.17315 -0.00003 0.00000 0.03694 0.03685 1.21001 D57 -3.00669 0.00005 0.00000 0.04378 0.04368 -2.96301 D58 -1.00414 0.00000 0.00000 0.04042 0.04040 -0.96373 D59 -0.60764 0.00001 0.00000 0.05154 0.05156 -0.55608 D60 1.49570 0.00008 0.00000 0.05838 0.05839 1.55409 D61 -2.78493 0.00003 0.00000 0.05502 0.05512 -2.72982 D62 2.96436 0.00000 0.00000 0.03844 0.03840 3.00276 D63 -1.21549 0.00007 0.00000 0.04528 0.04523 -1.17026 D64 0.78706 0.00002 0.00000 0.04192 0.04196 0.82902 D65 -1.25392 0.00003 0.00000 0.03906 0.03913 -1.21479 D66 0.91915 0.00005 0.00000 0.04137 0.04137 0.96052 D67 2.91824 -0.00001 0.00000 0.04109 0.04120 2.95944 D68 0.49300 0.00005 0.00000 0.05146 0.05144 0.54445 D69 2.66608 0.00007 0.00000 0.05377 0.05369 2.71976 D70 -1.61802 0.00001 0.00000 0.05349 0.05351 -1.56451 D71 -3.04684 0.00004 0.00000 0.03908 0.03911 -3.00773 D72 -0.87377 0.00006 0.00000 0.04140 0.04135 -0.83242 D73 1.12533 0.00001 0.00000 0.04112 0.04117 1.16650 D74 0.07461 -0.00002 0.00000 -0.06749 -0.06748 0.00713 D75 -2.01571 -0.00005 0.00000 -0.07549 -0.07545 -2.09116 D76 2.24692 -0.00007 0.00000 -0.07376 -0.07382 2.17309 D77 -2.08924 -0.00001 0.00000 -0.07082 -0.07075 -2.15999 D78 2.10363 -0.00005 0.00000 -0.07882 -0.07871 2.02491 D79 0.08307 -0.00006 0.00000 -0.07709 -0.07709 0.00598 D80 2.17731 -0.00003 0.00000 -0.07242 -0.07246 2.10485 D81 0.08699 -0.00006 0.00000 -0.08042 -0.08043 0.00657 D82 -1.93357 -0.00008 0.00000 -0.07869 -0.07880 -2.01237 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.176975 0.001800 NO RMS Displacement 0.037817 0.001200 NO Predicted change in Energy=-8.065791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585992 0.003792 0.162818 2 6 0 0.720874 -0.691973 -0.855758 3 6 0 0.717195 0.691164 -0.856420 4 1 0 3.440873 0.002324 -0.537641 5 1 0 0.400079 -1.347151 -1.654168 6 1 0 0.396820 1.343641 -1.657391 7 1 0 2.935545 0.004450 1.198329 8 8 0 1.773545 1.142960 -0.066708 9 8 0 1.772568 -1.140330 -0.060850 10 6 0 -0.797099 -0.707878 1.531074 11 1 0 -0.334942 -1.248642 2.353035 12 6 0 -0.793328 0.703659 1.531621 13 1 0 -0.328626 1.241789 2.353801 14 6 0 -1.108373 1.364828 0.358587 15 1 0 -0.969064 2.443592 0.306999 16 6 0 -1.115824 -1.367649 0.358988 17 1 0 -0.979649 -2.446748 0.306816 18 6 0 -2.114815 -0.778082 -0.614372 19 6 0 -2.114663 0.779920 -0.610671 20 1 0 -1.934541 -1.169268 -1.624681 21 1 0 -3.114705 -1.139970 -0.337675 22 1 0 -3.112160 1.141691 -0.325834 23 1 0 -1.940278 1.174795 -1.620584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.236124 0.000000 3 C 2.236902 1.383142 0.000000 4 H 1.105200 2.825180 2.827463 0.000000 5 H 3.147174 1.081493 2.211717 3.509152 0.000000 6 H 3.146559 2.211640 1.081629 3.509877 2.690796 7 H 1.092919 3.099846 3.100750 1.808025 4.048723 8 O 1.417906 2.257808 1.394145 2.074323 3.256853 9 O 1.421513 1.392467 2.258566 2.077553 2.113094 10 C 3.718051 2.828685 3.154446 4.769106 3.462321 11 H 3.859728 3.423592 3.894926 4.917083 4.075247 12 C 3.712579 3.152804 2.825699 4.764680 3.972316 13 H 3.850720 3.891292 3.420885 4.909770 4.826742 14 C 3.941964 3.008523 2.294072 4.832731 3.698843 15 H 4.314143 3.746953 2.695925 5.110846 4.482238 16 C 3.952565 2.303389 3.012621 4.841927 2.520154 17 H 4.328935 2.706029 3.752185 5.123678 2.637844 18 C 4.828347 2.847246 3.199617 5.610756 2.780234 19 C 4.826677 3.204185 2.843886 5.610166 3.455031 20 H 5.000644 2.805402 3.329134 5.607973 2.341572 21 H 5.835806 3.896252 4.278505 6.657359 3.758960 22 H 5.831169 4.281973 3.892102 6.654718 4.504956 23 H 5.003887 3.339388 2.807134 5.612864 3.440728 6 7 8 9 10 6 H 0.000000 7 H 4.048913 0.000000 8 O 2.113272 2.060769 0.000000 9 O 3.257567 2.061206 2.283298 0.000000 10 C 3.974982 3.814546 3.547776 3.053592 0.000000 11 H 4.831038 3.687774 4.002579 3.206272 1.087030 12 C 3.463499 3.808474 3.055565 3.538373 1.411542 13 H 4.077537 3.677082 3.207453 3.989994 2.167383 14 C 2.515993 4.348456 2.921567 3.840778 2.401610 15 H 2.633316 4.689334 3.058300 4.527290 3.385217 16 C 3.702022 4.358984 3.851340 2.927584 1.382270 17 H 4.485513 4.704457 4.539339 3.068649 2.134432 18 C 3.449334 5.422580 4.371462 3.943267 2.518778 19 C 2.778659 5.420188 3.942823 4.370381 2.921744 20 H 3.427977 5.750195 4.639351 4.023564 3.386067 21 H 4.498976 6.346222 5.401868 4.895108 3.008360 22 H 3.758559 6.339647 4.892572 5.398001 3.496930 23 H 2.343478 5.752358 4.025918 4.645191 3.845031 11 12 13 14 15 11 H 0.000000 12 C 2.167099 0.000000 13 H 2.490439 1.086974 0.000000 14 C 3.377314 1.382898 2.145699 0.000000 15 H 4.268603 2.134936 2.458433 1.088944 0.000000 16 C 2.144799 2.401955 3.377592 2.732487 3.814420 17 H 2.457258 3.385251 4.268405 3.814101 4.890351 18 C 3.492116 2.923554 4.010038 2.559617 3.541307 19 C 4.008244 2.518166 3.491611 1.514661 2.218630 20 H 4.288035 3.843497 4.921431 3.322281 4.209072 21 H 3.870248 3.504573 4.547424 3.283925 4.226263 22 H 4.539049 3.003164 3.865039 2.129174 2.586172 23 H 4.923393 3.387308 4.289248 2.155294 2.503732 16 17 18 19 20 16 C 0.000000 17 H 1.088908 0.000000 18 C 1.514265 2.218476 0.000000 19 C 2.559291 3.541387 1.558006 0.000000 20 H 2.155132 2.504887 1.098294 2.204539 0.000000 21 H 2.129015 2.584861 1.098774 2.181877 1.746434 22 H 3.278891 4.221936 2.182541 1.098641 2.900746 23 H 3.326026 4.213461 2.203782 1.098298 2.344074 21 22 23 21 H 0.000000 22 H 2.281693 0.000000 23 H 2.895388 1.746649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597978 -0.001198 0.182354 2 6 0 0.758041 -0.689569 -0.885836 3 6 0 0.756576 0.693563 -0.880791 4 1 0 3.470251 -0.001205 -0.496325 5 1 0 0.456446 -1.340882 -1.694822 6 1 0 0.457542 1.349902 -1.686842 7 1 0 2.921302 -0.005431 1.226344 8 8 0 1.793388 1.140287 -0.062805 9 8 0 1.788639 -1.143003 -0.066549 10 6 0 -0.819673 -0.712814 1.461872 11 1 0 -0.379255 -1.257769 2.292951 12 6 0 -0.813677 0.698700 1.468434 13 1 0 -0.369006 1.232624 2.304319 14 6 0 -1.097985 1.365266 0.290611 15 1 0 -0.955706 2.443997 0.247076 16 6 0 -1.109781 -1.367172 0.279365 17 1 0 -0.974047 -2.446275 0.226119 18 6 0 -2.082966 -0.771879 -0.716394 19 6 0 -2.080434 0.786092 -0.706157 20 1 0 -1.877889 -1.159171 -1.723468 21 1 0 -3.090091 -1.133219 -0.466519 22 1 0 -3.084223 1.148366 -0.445048 23 1 0 -1.880005 1.184861 -1.709686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9587397 0.9995843 0.9273143 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 649.4415567833 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007218 0.000128 -0.001993 Ang= 0.86 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=164758057. 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) = -500.490536592 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116713 -0.001094536 0.000933856 2 6 -0.001176707 -0.000738217 -0.000231872 3 6 -0.000244263 0.000637165 -0.000060532 4 1 -0.000278705 -0.000165719 -0.000012794 5 1 -0.000031652 -0.000161674 0.000065313 6 1 0.000014267 0.000045047 0.000021168 7 1 -0.000034979 0.000101875 0.000128185 8 8 0.000129116 0.000872879 -0.000355001 9 8 0.001503671 0.000490472 -0.000451185 10 6 0.000056794 0.000309149 0.000288827 11 1 -0.000022746 0.000005473 0.000003136 12 6 -0.000066312 -0.000195113 0.000023064 13 1 0.000020843 -0.000010440 -0.000001158 14 6 -0.000007097 0.000050161 0.000014665 15 1 0.000001118 0.000001884 0.000018667 16 6 0.000071348 -0.000163889 -0.000233218 17 1 -0.000013817 -0.000019982 0.000005176 18 6 -0.000179843 0.000180137 0.000009709 19 6 0.000159128 -0.000148087 -0.000202690 20 1 0.000026883 0.000065129 -0.000037874 21 1 -0.000000271 0.000047756 0.000020024 22 1 -0.000031356 -0.000083640 0.000075580 23 1 -0.000012134 -0.000025830 -0.000021043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001503671 RMS 0.000357269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857911 RMS 0.000155115 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 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00071 0.00240 0.00334 0.00486 Eigenvalues --- 0.01345 0.01443 0.01499 0.01602 0.02303 Eigenvalues --- 0.02380 0.02529 0.02834 0.03216 0.03526 Eigenvalues --- 0.03618 0.04080 0.04362 0.04646 0.05185 Eigenvalues --- 0.05189 0.05474 0.07163 0.07200 0.07503 Eigenvalues --- 0.07534 0.07942 0.08524 0.09186 0.09431 Eigenvalues --- 0.09544 0.10097 0.10657 0.10963 0.11803 Eigenvalues --- 0.11867 0.12615 0.14566 0.18584 0.18973 Eigenvalues --- 0.22957 0.25513 0.25632 0.25892 0.28661 Eigenvalues --- 0.28966 0.29882 0.30411 0.31511 0.31911 Eigenvalues --- 0.31913 0.32751 0.33966 0.35266 0.35272 Eigenvalues --- 0.35974 0.36065 0.37232 0.38792 0.39082 Eigenvalues --- 0.41544 0.41564 0.43839 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56362 -0.55948 -0.17565 0.17426 0.15533 D17 R5 D52 D49 D59 1 -0.15360 0.12349 0.11838 -0.11732 -0.11214 RFO step: Lambda0=1.203678746D-06 Lambda=-1.13644074D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01748336 RMS(Int)= 0.00039408 Iteration 2 RMS(Cart)= 0.00047248 RMS(Int)= 0.00012706 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08852 -0.00021 0.00000 -0.00132 -0.00132 2.08721 R2 2.06532 0.00011 0.00000 0.00129 0.00129 2.06660 R3 2.67945 0.00086 0.00000 0.00505 0.00504 2.68450 R4 2.68627 -0.00053 0.00000 -0.00184 -0.00187 2.68440 R5 2.61376 0.00068 0.00000 0.00061 0.00060 2.61436 R6 2.04372 0.00006 0.00000 -0.00021 -0.00021 2.04352 R7 2.63138 0.00077 0.00000 0.00068 0.00067 2.63205 R8 4.35278 -0.00006 0.00000 -0.00235 -0.00237 4.35041 R9 2.04398 0.00001 0.00000 -0.00045 -0.00045 2.04354 R10 2.63455 0.00046 0.00000 -0.00247 -0.00244 2.63211 R11 4.33517 -0.00003 0.00000 0.01130 0.01130 4.34646 R12 2.05419 -0.00001 0.00000 0.00009 0.00009 2.05428 R13 2.66743 -0.00015 0.00000 -0.00021 -0.00024 2.66718 R14 2.61211 0.00031 0.00000 0.00111 0.00110 2.61321 R15 2.05408 0.00000 0.00000 0.00021 0.00021 2.05430 R16 2.61330 0.00006 0.00000 -0.00018 -0.00019 2.61311 R17 2.05781 0.00000 0.00000 -0.00006 -0.00006 2.05774 R18 2.86229 0.00009 0.00000 0.00002 0.00005 2.86235 R19 2.05774 0.00002 0.00000 0.00005 0.00005 2.05778 R20 2.86155 0.00014 0.00000 0.00079 0.00082 2.86237 R21 2.94421 -0.00013 0.00000 -0.00113 -0.00105 2.94315 R22 2.07548 0.00001 0.00000 0.00013 0.00013 2.07560 R23 2.07638 -0.00001 0.00000 -0.00011 -0.00011 2.07627 R24 2.07613 0.00002 0.00000 0.00019 0.00019 2.07632 R25 2.07548 0.00001 0.00000 -0.00002 -0.00002 2.07546 A1 1.93168 0.00013 0.00000 -0.00174 -0.00175 1.92993 A2 1.91951 -0.00008 0.00000 -0.00174 -0.00157 1.91794 A3 1.91966 -0.00035 0.00000 -0.00209 -0.00190 1.91776 A4 1.91362 0.00003 0.00000 -0.00152 -0.00135 1.91227 A5 1.90984 0.00019 0.00000 0.00236 0.00252 1.91236 A6 1.86846 0.00007 0.00000 0.00494 0.00424 1.87270 A7 2.22014 0.00012 0.00000 0.00095 0.00099 2.22113 A8 1.90104 -0.00025 0.00000 0.00063 0.00039 1.90142 A9 1.86656 -0.00004 0.00000 0.00150 0.00152 1.86808 A10 2.03802 0.00004 0.00000 -0.00572 -0.00558 2.03243 A11 1.54589 -0.00003 0.00000 -0.00073 -0.00075 1.54515 A12 1.77904 0.00028 0.00000 0.00728 0.00739 1.78643 A13 2.21978 0.00001 0.00000 0.00105 0.00109 2.22087 A14 1.89840 -0.00003 0.00000 0.00357 0.00335 1.90175 A15 1.87079 -0.00007 0.00000 -0.00208 -0.00208 1.86871 A16 2.03578 0.00001 0.00000 -0.00353 -0.00343 2.03236 A17 1.55015 0.00001 0.00000 -0.00355 -0.00356 1.54659 A18 1.78011 0.00011 0.00000 0.00371 0.00389 1.78400 A19 1.83951 -0.00001 0.00000 0.00894 0.00811 1.84762 A20 1.83677 0.00036 0.00000 0.01186 0.01099 1.84776 A21 2.08983 0.00000 0.00000 0.00041 0.00040 2.09023 A22 2.09643 0.00000 0.00000 0.00008 0.00007 2.09650 A23 2.06946 0.00000 0.00000 -0.00038 -0.00036 2.06910 A24 2.09036 -0.00004 0.00000 -0.00013 -0.00014 2.09022 A25 2.06822 0.00006 0.00000 0.00064 0.00066 2.06888 A26 2.09706 -0.00002 0.00000 -0.00022 -0.00023 2.09683 A27 1.69871 0.00010 0.00000 0.00036 0.00039 1.69910 A28 1.73555 -0.00003 0.00000 -0.00018 -0.00017 1.73538 A29 1.64724 -0.00006 0.00000 -0.00213 -0.00217 1.64507 A30 2.07679 -0.00001 0.00000 0.00030 0.00028 2.07707 A31 2.10544 -0.00005 0.00000 -0.00018 -0.00020 2.10524 A32 2.02331 0.00005 0.00000 0.00068 0.00071 2.02403 A33 1.69442 0.00008 0.00000 0.00319 0.00321 1.69763 A34 1.73728 -0.00002 0.00000 -0.00001 0.00001 1.73728 A35 1.64371 -0.00005 0.00000 -0.00071 -0.00075 1.64296 A36 2.07693 0.00001 0.00000 -0.00001 -0.00003 2.07690 A37 2.10753 -0.00009 0.00000 -0.00095 -0.00096 2.10657 A38 2.02366 0.00007 0.00000 -0.00010 -0.00006 2.02359 A39 1.96899 0.00001 0.00000 0.00024 0.00023 1.96922 A40 1.92233 0.00002 0.00000 0.00025 0.00025 1.92258 A41 1.88625 0.00001 0.00000 0.00008 0.00009 1.88633 A42 1.93729 -0.00003 0.00000 -0.00064 -0.00064 1.93665 A43 1.90588 -0.00004 0.00000 -0.00049 -0.00049 1.90539 A44 1.83766 0.00003 0.00000 0.00059 0.00059 1.83825 A45 1.96898 0.00007 0.00000 0.00038 0.00037 1.96935 A46 1.88613 -0.00002 0.00000 -0.00060 -0.00060 1.88554 A47 1.92207 0.00001 0.00000 0.00108 0.00108 1.92315 A48 1.90691 -0.00010 0.00000 -0.00162 -0.00162 1.90528 A49 1.93624 -0.00001 0.00000 0.00025 0.00026 1.93650 A50 1.83814 0.00004 0.00000 0.00045 0.00045 1.83859 D1 1.72139 -0.00013 0.00000 0.06521 0.06509 1.78648 D2 -2.43394 0.00000 0.00000 0.06093 0.06103 -2.37291 D3 -0.36377 0.00029 0.00000 0.06577 0.06575 -0.29803 D4 -1.71799 -0.00008 0.00000 -0.06806 -0.06796 -1.78596 D5 2.43970 -0.00015 0.00000 -0.06610 -0.06620 2.37349 D6 0.36707 -0.00033 0.00000 -0.06839 -0.06841 0.29867 D7 -0.00504 0.00001 0.00000 0.00605 0.00606 0.00103 D8 -2.59613 0.00004 0.00000 0.00492 0.00504 -2.59109 D9 1.77481 -0.00004 0.00000 0.00003 0.00005 1.77486 D10 2.59719 -0.00016 0.00000 -0.00401 -0.00406 2.59314 D11 0.00610 -0.00013 0.00000 -0.00513 -0.00508 0.00102 D12 -1.90614 -0.00021 0.00000 -0.01002 -0.01007 -1.91621 D13 -1.77580 0.00003 0.00000 0.00532 0.00532 -1.77048 D14 1.91629 0.00006 0.00000 0.00420 0.00430 1.92059 D15 0.00405 -0.00002 0.00000 -0.00069 -0.00069 0.00336 D16 -0.23082 0.00024 0.00000 0.04458 0.04473 -0.18609 D17 2.43484 0.00013 0.00000 0.03778 0.03789 2.47273 D18 -2.19937 0.00025 0.00000 0.03931 0.03945 -2.15993 D19 -1.00084 0.00010 0.00000 0.00143 0.00146 -0.99938 D20 -3.11411 0.00007 0.00000 0.00057 0.00062 -3.11349 D21 1.12351 0.00001 0.00000 0.00084 0.00086 1.12437 D22 3.03678 -0.00002 0.00000 0.00036 0.00036 3.03714 D23 0.92351 -0.00004 0.00000 -0.00049 -0.00048 0.92303 D24 -1.12205 -0.00010 0.00000 -0.00023 -0.00024 -1.12229 D25 0.99335 -0.00008 0.00000 0.00580 0.00566 0.99901 D26 -1.11992 -0.00010 0.00000 0.00495 0.00482 -1.11510 D27 3.11770 -0.00016 0.00000 0.00521 0.00506 3.12276 D28 0.22195 -0.00018 0.00000 -0.03741 -0.03749 0.18446 D29 -2.43457 -0.00015 0.00000 -0.03972 -0.03971 -2.47428 D30 2.19476 -0.00022 0.00000 -0.03669 -0.03676 2.15800 D31 0.99389 -0.00001 0.00000 -0.00023 -0.00027 0.99362 D32 3.10775 0.00000 0.00000 0.00014 0.00008 3.10783 D33 -1.12972 0.00004 0.00000 0.00032 0.00029 -1.12942 D34 -3.04160 -0.00002 0.00000 -0.00092 -0.00090 -3.04250 D35 -0.92774 0.00000 0.00000 -0.00055 -0.00055 -0.92829 D36 1.11798 0.00003 0.00000 -0.00037 -0.00034 1.11764 D37 -0.99941 0.00000 0.00000 -0.00504 -0.00491 -1.00432 D38 1.11445 0.00001 0.00000 -0.00467 -0.00456 1.10989 D39 -3.12302 0.00005 0.00000 -0.00449 -0.00434 -3.12736 D40 -0.00021 0.00000 0.00000 0.00106 0.00105 0.00085 D41 2.89189 0.00001 0.00000 0.00233 0.00232 2.89421 D42 -2.89253 -0.00001 0.00000 0.00054 0.00055 -2.89198 D43 -0.00043 0.00000 0.00000 0.00182 0.00182 0.00138 D44 -1.73913 -0.00002 0.00000 -0.00130 -0.00133 -1.74046 D45 0.09448 0.00000 0.00000 0.00063 0.00062 0.09510 D46 2.81322 0.00000 0.00000 -0.00223 -0.00222 2.81100 D47 1.15222 -0.00001 0.00000 -0.00073 -0.00077 1.15145 D48 2.98583 0.00002 0.00000 0.00119 0.00118 2.98701 D49 -0.57861 0.00002 0.00000 -0.00166 -0.00167 -0.58028 D50 -1.15433 -0.00001 0.00000 0.00098 0.00101 -1.15332 D51 -2.98848 -0.00003 0.00000 0.00089 0.00090 -2.98758 D52 0.58288 -0.00003 0.00000 -0.00137 -0.00137 0.58152 D53 1.73678 0.00000 0.00000 0.00227 0.00229 1.73908 D54 -0.09737 -0.00002 0.00000 0.00218 0.00219 -0.09518 D55 -2.80919 -0.00002 0.00000 -0.00007 -0.00008 -2.80927 D56 1.21001 0.00010 0.00000 -0.00006 -0.00005 1.20996 D57 -2.96301 0.00001 0.00000 -0.00227 -0.00226 -2.96527 D58 -0.96373 0.00005 0.00000 -0.00149 -0.00148 -0.96522 D59 -0.55608 0.00004 0.00000 0.00087 0.00088 -0.55520 D60 1.55409 -0.00006 0.00000 -0.00133 -0.00133 1.55276 D61 -2.72982 -0.00002 0.00000 -0.00056 -0.00056 -2.73037 D62 3.00276 0.00005 0.00000 -0.00124 -0.00123 3.00153 D63 -1.17026 -0.00005 0.00000 -0.00344 -0.00344 -1.17370 D64 0.82902 0.00000 0.00000 -0.00267 -0.00267 0.82635 D65 -1.21479 -0.00005 0.00000 -0.00192 -0.00192 -1.21671 D66 0.96052 -0.00007 0.00000 -0.00239 -0.00239 0.95813 D67 2.95944 -0.00001 0.00000 -0.00152 -0.00152 2.95792 D68 0.54445 -0.00001 0.00000 0.00122 0.00121 0.54566 D69 2.71976 -0.00002 0.00000 0.00075 0.00074 2.72050 D70 -1.56451 0.00003 0.00000 0.00162 0.00162 -1.56289 D71 -3.00773 -0.00002 0.00000 -0.00153 -0.00153 -3.00926 D72 -0.83242 -0.00003 0.00000 -0.00200 -0.00200 -0.83442 D73 1.16650 0.00002 0.00000 -0.00113 -0.00113 1.16537 D74 0.00713 -0.00004 0.00000 -0.00081 -0.00081 0.00632 D75 -2.09116 0.00001 0.00000 0.00082 0.00083 -2.09033 D76 2.17309 0.00003 0.00000 0.00109 0.00109 2.17418 D77 -2.15999 -0.00005 0.00000 -0.00082 -0.00082 -2.16081 D78 2.02491 0.00000 0.00000 0.00081 0.00081 2.02572 D79 0.00598 0.00002 0.00000 0.00107 0.00107 0.00705 D80 2.10485 -0.00004 0.00000 -0.00088 -0.00088 2.10397 D81 0.00657 0.00001 0.00000 0.00075 0.00075 0.00732 D82 -2.01237 0.00002 0.00000 0.00102 0.00101 -2.01135 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.115526 0.001800 NO RMS Displacement 0.017450 0.001200 NO Predicted change in Energy=-5.827048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578467 0.001776 0.174329 2 6 0 0.717072 -0.692902 -0.870887 3 6 0 0.716010 0.690554 -0.872787 4 1 0 3.468871 0.000835 -0.479203 5 1 0 0.389762 -1.348971 -1.665766 6 1 0 0.386812 1.343717 -1.669290 7 1 0 2.874411 0.003941 1.227122 8 8 0 1.780406 1.145042 -0.097841 9 8 0 1.781466 -1.143177 -0.093540 10 6 0 -0.786041 -0.707025 1.528680 11 1 0 -0.320512 -1.247805 2.348787 12 6 0 -0.783107 0.704384 1.529024 13 1 0 -0.314633 1.242821 2.349008 14 6 0 -1.105608 1.365968 0.358373 15 1 0 -0.966376 2.444666 0.305909 16 6 0 -1.109644 -1.366978 0.357349 17 1 0 -0.974190 -2.446172 0.304761 18 6 0 -2.115198 -0.777423 -0.609915 19 6 0 -2.116339 0.780020 -0.605666 20 1 0 -1.940680 -1.167474 -1.621746 21 1 0 -3.113184 -1.139729 -0.327185 22 1 0 -3.112813 1.139194 -0.313656 23 1 0 -1.949529 1.175653 -1.616547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244961 0.000000 3 C 2.244908 1.383458 0.000000 4 H 1.104502 2.864801 2.865111 0.000000 5 H 3.162419 1.081384 2.212445 3.565223 0.000000 6 H 3.162766 2.212315 1.081393 3.566332 2.692692 7 H 1.093600 3.088907 3.088649 1.806914 4.046313 8 O 1.420575 2.259716 1.392853 2.074985 3.257664 9 O 1.420522 1.392821 2.259423 2.074809 2.109760 10 C 3.695482 2.831514 3.158549 4.757829 3.463971 11 H 3.833249 3.427943 3.900019 4.890403 4.078156 12 C 3.691753 3.156346 2.831297 4.754711 3.974742 13 H 3.826153 3.896045 3.427417 4.884282 4.830318 14 C 3.932849 3.012007 2.300050 4.846749 3.701913 15 H 4.307079 3.750090 2.701232 5.124463 4.485342 16 C 3.938166 2.302136 3.013251 4.851137 2.518241 17 H 4.316345 2.704897 3.752658 5.132566 2.635753 18 C 4.822103 2.845523 3.199968 5.639556 2.777825 19 C 4.822371 3.204381 2.846324 5.640717 3.454990 20 H 5.001572 2.802258 3.327343 5.650981 2.337914 21 H 5.826615 3.894371 4.279058 6.681874 3.755824 22 H 5.824304 4.281950 3.895354 6.681454 4.504131 23 H 5.008790 3.340400 2.809555 5.659754 3.442155 6 7 8 9 10 6 H 0.000000 7 H 4.046276 0.000000 8 O 2.109745 2.062641 0.000000 9 O 3.257712 2.062658 2.288223 0.000000 10 C 3.975945 3.741032 3.558423 3.068212 0.000000 11 H 4.833346 3.610060 4.015664 3.224006 1.087076 12 C 3.465064 3.736202 3.067975 3.552919 1.411412 13 H 4.080309 3.600480 3.222704 4.006577 2.167271 14 C 2.517782 4.295392 2.930190 3.851653 2.401883 15 H 2.635264 4.642996 3.065427 4.536828 3.385387 16 C 3.700610 4.302165 3.856142 2.934605 1.382850 17 H 4.484692 4.654625 4.543865 3.074098 2.134950 18 C 3.446964 5.374145 4.374222 3.947709 2.518968 19 C 2.777556 5.372988 3.946612 4.376511 2.921717 20 H 3.424261 5.716062 4.638588 4.023727 3.386796 21 H 4.496523 6.290878 5.405552 4.900225 3.007833 22 H 3.758583 6.285670 4.897979 5.404779 3.495224 23 H 2.342972 5.720994 4.027384 4.649393 3.845860 11 12 13 14 15 11 H 0.000000 12 C 2.167267 0.000000 13 H 2.490633 1.087086 0.000000 14 C 3.377859 1.382796 2.145562 0.000000 15 H 4.269055 2.134989 2.458344 1.088911 0.000000 16 C 2.145404 2.402080 3.377840 2.732949 3.814682 17 H 2.457931 3.385460 4.268798 3.814781 4.890845 18 C 3.492287 2.923230 4.009819 2.559487 3.541240 19 C 4.008224 2.517962 3.491480 1.514690 2.219106 20 H 4.289117 3.843330 4.921427 3.322130 4.208643 21 H 3.869305 3.503644 4.546476 3.283118 4.225811 22 H 4.536883 3.002009 3.863979 2.128831 2.587530 23 H 4.924502 3.387810 4.289876 2.156092 2.504560 16 17 18 19 20 16 C 0.000000 17 H 1.088933 0.000000 18 C 1.514699 2.218841 0.000000 19 C 2.559381 3.541426 1.557449 0.000000 20 H 2.155746 2.506112 1.098362 2.203635 0.000000 21 H 2.129413 2.584849 1.098716 2.180983 1.746832 22 H 3.277778 4.220308 2.180923 1.098742 2.899260 23 H 3.326657 4.214301 2.203466 1.098286 2.343150 21 22 23 21 H 0.000000 22 H 2.278963 0.000000 23 H 2.894398 1.747021 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587028 0.000022 0.208628 2 6 0 0.755826 -0.691924 -0.890352 3 6 0 0.755538 0.691534 -0.890038 4 1 0 3.495700 -0.000374 -0.419256 5 1 0 0.450969 -1.346529 -1.695302 6 1 0 0.449520 1.346162 -1.694542 7 1 0 2.852839 0.000329 1.269432 8 8 0 1.797644 1.144175 -0.084328 9 8 0 1.797392 -1.144049 -0.083709 10 6 0 -0.815092 -0.709050 1.465363 11 1 0 -0.373413 -1.251409 2.297530 12 6 0 -0.811435 0.702355 1.468080 13 1 0 -0.366248 1.239210 2.301958 14 6 0 -1.100087 1.366000 0.289784 15 1 0 -0.958855 2.444702 0.243060 16 6 0 -1.105513 -1.366937 0.284215 17 1 0 -0.969176 -2.446122 0.233759 18 6 0 -2.082776 -0.775261 -0.710365 19 6 0 -2.083229 0.782173 -0.703625 20 1 0 -1.879686 -1.163785 -1.717441 21 1 0 -3.088605 -1.137456 -0.456789 22 1 0 -3.087435 1.141442 -0.439559 23 1 0 -1.887462 1.179336 -1.708697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533381 0.9990198 0.9274034 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 649.1341812230 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001279 -0.000116 -0.000491 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=164758057. 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) = -500.490585987 A.U. after 11 cycles NFock= 11 Conv=0.94D-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 -0.000016282 0.000029988 -0.000073219 2 6 0.000092325 0.000054754 -0.000022689 3 6 -0.000040340 -0.000054917 0.000032316 4 1 0.000011613 0.000014788 0.000007656 5 1 -0.000012840 0.000005983 -0.000002769 6 1 0.000018156 -0.000010736 -0.000021044 7 1 -0.000010141 -0.000010234 0.000000994 8 8 0.000028932 -0.000004891 0.000025982 9 8 -0.000098203 -0.000038603 0.000033598 10 6 -0.000019318 -0.000036164 -0.000057201 11 1 0.000001444 -0.000003060 0.000001460 12 6 -0.000010436 0.000018264 0.000033347 13 1 -0.000003655 -0.000001257 -0.000002458 14 6 0.000007736 -0.000048909 -0.000028317 15 1 -0.000019846 0.000002641 0.000004027 16 6 0.000008847 0.000075469 0.000050704 17 1 0.000013639 0.000003851 -0.000012649 18 6 0.000038629 -0.000091922 0.000016599 19 6 -0.000014845 0.000093687 0.000029247 20 1 -0.000010111 -0.000021365 0.000012798 21 1 0.000012118 -0.000032185 -0.000005551 22 1 0.000012989 0.000034275 -0.000030321 23 1 0.000009588 0.000020544 0.000007488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098203 RMS 0.000034792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100243 RMS 0.000017323 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 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03877 0.00080 0.00259 0.00345 0.00505 Eigenvalues --- 0.01345 0.01447 0.01499 0.01603 0.02309 Eigenvalues --- 0.02391 0.02531 0.02827 0.03214 0.03533 Eigenvalues --- 0.03621 0.04080 0.04362 0.04646 0.05177 Eigenvalues --- 0.05189 0.05473 0.07066 0.07201 0.07503 Eigenvalues --- 0.07506 0.07950 0.08524 0.09163 0.09456 Eigenvalues --- 0.09557 0.10195 0.10659 0.10967 0.11804 Eigenvalues --- 0.11868 0.12642 0.14569 0.18598 0.18974 Eigenvalues --- 0.23066 0.25516 0.25799 0.25893 0.28657 Eigenvalues --- 0.29209 0.29885 0.30412 0.31512 0.31912 Eigenvalues --- 0.31962 0.32766 0.33977 0.35267 0.35273 Eigenvalues --- 0.35974 0.36066 0.37437 0.38793 0.39117 Eigenvalues --- 0.41567 0.41594 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56336 -0.56098 -0.17571 0.17349 0.15548 D17 R5 D52 D49 D13 1 -0.15310 0.12326 0.11803 -0.11675 -0.11264 RFO step: Lambda0=1.082046844D-09 Lambda=-9.72644705D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00227754 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08721 0.00001 0.00000 0.00005 0.00005 2.08725 R2 2.06660 0.00000 0.00000 -0.00005 -0.00005 2.06656 R3 2.68450 -0.00004 0.00000 -0.00005 -0.00005 2.68445 R4 2.68440 0.00001 0.00000 0.00000 0.00000 2.68440 R5 2.61436 -0.00004 0.00000 -0.00013 -0.00013 2.61423 R6 2.04352 0.00000 0.00000 0.00003 0.00003 2.04354 R7 2.63205 -0.00006 0.00000 -0.00002 -0.00002 2.63204 R8 4.35041 -0.00002 0.00000 -0.00129 -0.00129 4.34912 R9 2.04354 0.00000 0.00000 0.00003 0.00003 2.04356 R10 2.63211 0.00000 0.00000 0.00002 0.00002 2.63213 R11 4.34646 0.00001 0.00000 0.00094 0.00094 4.34740 R12 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R13 2.66718 0.00001 0.00000 0.00003 0.00003 2.66721 R14 2.61321 -0.00006 0.00000 -0.00018 -0.00018 2.61303 R15 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05428 R16 2.61311 0.00001 0.00000 -0.00002 -0.00002 2.61309 R17 2.05774 0.00000 0.00000 0.00003 0.00003 2.05777 R18 2.86235 -0.00004 0.00000 -0.00011 -0.00011 2.86224 R19 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05778 R20 2.86237 -0.00005 0.00000 -0.00014 -0.00014 2.86223 R21 2.94315 0.00010 0.00000 0.00041 0.00041 2.94356 R22 2.07560 -0.00001 0.00000 -0.00007 -0.00007 2.07554 R23 2.07627 0.00000 0.00000 0.00001 0.00001 2.07629 R24 2.07632 -0.00001 0.00000 -0.00004 -0.00004 2.07628 R25 2.07546 0.00000 0.00000 0.00006 0.00006 2.07552 A1 1.92993 0.00000 0.00000 0.00008 0.00008 1.93001 A2 1.91794 0.00000 0.00000 0.00006 0.00006 1.91799 A3 1.91776 0.00002 0.00000 0.00022 0.00022 1.91797 A4 1.91227 -0.00001 0.00000 -0.00011 -0.00011 1.91216 A5 1.91236 -0.00002 0.00000 -0.00019 -0.00019 1.91217 A6 1.87270 0.00001 0.00000 -0.00005 -0.00005 1.87266 A7 2.22113 0.00000 0.00000 -0.00017 -0.00017 2.22096 A8 1.90142 0.00002 0.00000 0.00019 0.00019 1.90161 A9 1.86808 0.00000 0.00000 0.00010 0.00009 1.86818 A10 2.03243 -0.00001 0.00000 0.00020 0.00020 2.03264 A11 1.54515 0.00001 0.00000 0.00066 0.00066 1.54581 A12 1.78643 -0.00004 0.00000 -0.00133 -0.00133 1.78509 A13 2.22087 -0.00001 0.00000 -0.00012 -0.00012 2.22075 A14 1.90175 0.00000 0.00000 -0.00018 -0.00018 1.90158 A15 1.86871 0.00000 0.00000 -0.00012 -0.00012 1.86859 A16 2.03236 0.00000 0.00000 0.00023 0.00023 2.03258 A17 1.54659 0.00001 0.00000 -0.00029 -0.00029 1.54630 A18 1.78400 -0.00001 0.00000 0.00066 0.00066 1.78466 A19 1.84762 -0.00002 0.00000 -0.00033 -0.00033 1.84729 A20 1.84776 -0.00002 0.00000 -0.00046 -0.00047 1.84730 A21 2.09023 0.00000 0.00000 0.00002 0.00002 2.09025 A22 2.09650 0.00000 0.00000 0.00014 0.00014 2.09665 A23 2.06910 0.00001 0.00000 -0.00012 -0.00012 2.06897 A24 2.09022 0.00000 0.00000 0.00003 0.00003 2.09026 A25 2.06888 -0.00001 0.00000 -0.00001 -0.00001 2.06888 A26 2.09683 0.00001 0.00000 -0.00011 -0.00011 2.09672 A27 1.69910 0.00000 0.00000 -0.00039 -0.00039 1.69871 A28 1.73538 0.00001 0.00000 0.00069 0.00069 1.73607 A29 1.64507 0.00000 0.00000 -0.00085 -0.00085 1.64422 A30 2.07707 0.00000 0.00000 -0.00013 -0.00013 2.07694 A31 2.10524 0.00002 0.00000 0.00070 0.00070 2.10594 A32 2.02403 -0.00002 0.00000 -0.00033 -0.00033 2.02370 A33 1.69763 0.00002 0.00000 0.00067 0.00067 1.69829 A34 1.73728 -0.00001 0.00000 -0.00081 -0.00081 1.73648 A35 1.64296 -0.00001 0.00000 0.00072 0.00072 1.64369 A36 2.07690 0.00000 0.00000 0.00004 0.00004 2.07694 A37 2.10657 0.00002 0.00000 -0.00036 -0.00036 2.10621 A38 2.02359 -0.00002 0.00000 0.00006 0.00006 2.02365 A39 1.96922 0.00000 0.00000 -0.00005 -0.00005 1.96917 A40 1.92258 -0.00001 0.00000 0.00011 0.00011 1.92269 A41 1.88633 -0.00001 0.00000 -0.00030 -0.00030 1.88603 A42 1.93665 0.00001 0.00000 0.00004 0.00004 1.93669 A43 1.90539 0.00002 0.00000 0.00025 0.00026 1.90565 A44 1.83825 -0.00001 0.00000 -0.00005 -0.00005 1.83820 A45 1.96935 -0.00003 0.00000 -0.00019 -0.00019 1.96916 A46 1.88554 0.00000 0.00000 0.00038 0.00039 1.88592 A47 1.92315 -0.00001 0.00000 -0.00038 -0.00038 1.92277 A48 1.90528 0.00003 0.00000 0.00036 0.00036 1.90564 A49 1.93650 0.00002 0.00000 0.00016 0.00016 1.93666 A50 1.83859 -0.00002 0.00000 -0.00032 -0.00032 1.83827 D1 1.78648 0.00002 0.00000 -0.00230 -0.00230 1.78418 D2 -2.37291 0.00001 0.00000 -0.00225 -0.00225 -2.37515 D3 -0.29803 -0.00001 0.00000 -0.00256 -0.00256 -0.30059 D4 -1.78596 0.00001 0.00000 0.00190 0.00190 -1.78406 D5 2.37349 0.00001 0.00000 0.00179 0.00179 2.37528 D6 0.29867 0.00002 0.00000 0.00206 0.00206 0.30073 D7 0.00103 -0.00001 0.00000 -0.00139 -0.00139 -0.00036 D8 -2.59109 -0.00001 0.00000 -0.00132 -0.00132 -2.59241 D9 1.77486 0.00000 0.00000 -0.00194 -0.00194 1.77293 D10 2.59314 0.00001 0.00000 -0.00087 -0.00087 2.59227 D11 0.00102 0.00002 0.00000 -0.00080 -0.00080 0.00023 D12 -1.91621 0.00002 0.00000 -0.00141 -0.00142 -1.91763 D13 -1.77048 -0.00002 0.00000 -0.00227 -0.00227 -1.77275 D14 1.92059 -0.00001 0.00000 -0.00220 -0.00220 1.91839 D15 0.00336 -0.00001 0.00000 -0.00282 -0.00282 0.00054 D16 -0.18609 -0.00002 0.00000 -0.00078 -0.00078 -0.18687 D17 2.47273 0.00000 0.00000 -0.00045 -0.00045 2.47228 D18 -2.15993 -0.00002 0.00000 -0.00034 -0.00034 -2.16027 D19 -0.99938 0.00000 0.00000 0.00241 0.00241 -0.99697 D20 -3.11349 0.00000 0.00000 0.00238 0.00238 -3.11110 D21 1.12437 0.00002 0.00000 0.00229 0.00229 1.12666 D22 3.03714 0.00000 0.00000 0.00232 0.00232 3.03946 D23 0.92303 0.00000 0.00000 0.00229 0.00229 0.92533 D24 -1.12229 0.00002 0.00000 0.00220 0.00220 -1.12009 D25 0.99901 0.00001 0.00000 0.00207 0.00207 1.00108 D26 -1.11510 0.00001 0.00000 0.00204 0.00204 -1.11305 D27 3.12276 0.00003 0.00000 0.00195 0.00195 3.12471 D28 0.18446 0.00000 0.00000 0.00205 0.00205 0.18651 D29 -2.47428 0.00001 0.00000 0.00221 0.00221 -2.47207 D30 2.15800 0.00000 0.00000 0.00215 0.00215 2.16015 D31 0.99362 0.00000 0.00000 0.00244 0.00244 0.99606 D32 3.10783 0.00000 0.00000 0.00237 0.00237 3.11020 D33 -1.12942 -0.00002 0.00000 0.00195 0.00196 -1.12747 D34 -3.04250 0.00000 0.00000 0.00218 0.00218 -3.04032 D35 -0.92829 0.00000 0.00000 0.00211 0.00211 -0.92618 D36 1.11764 -0.00002 0.00000 0.00169 0.00169 1.11933 D37 -1.00432 0.00000 0.00000 0.00240 0.00240 -1.00192 D38 1.10989 0.00000 0.00000 0.00232 0.00232 1.11222 D39 -3.12736 -0.00002 0.00000 0.00191 0.00191 -3.12545 D40 0.00085 0.00000 0.00000 -0.00065 -0.00065 0.00019 D41 2.89421 -0.00001 0.00000 -0.00105 -0.00105 2.89317 D42 -2.89198 0.00000 0.00000 -0.00086 -0.00086 -2.89284 D43 0.00138 0.00000 0.00000 -0.00126 -0.00126 0.00013 D44 -1.74046 0.00000 0.00000 0.00050 0.00050 -1.73995 D45 0.09510 0.00000 0.00000 -0.00003 -0.00003 0.09507 D46 2.81100 0.00000 0.00000 -0.00069 -0.00069 2.81031 D47 1.15145 0.00000 0.00000 0.00070 0.00070 1.15215 D48 2.98701 0.00000 0.00000 0.00017 0.00017 2.98717 D49 -0.58028 0.00000 0.00000 -0.00049 -0.00049 -0.58077 D50 -1.15332 0.00001 0.00000 0.00079 0.00079 -1.15253 D51 -2.98758 0.00000 0.00000 0.00025 0.00025 -2.98733 D52 0.58152 0.00001 0.00000 -0.00030 -0.00030 0.58121 D53 1.73908 0.00001 0.00000 0.00041 0.00041 1.73949 D54 -0.09518 0.00000 0.00000 -0.00012 -0.00012 -0.09530 D55 -2.80927 0.00001 0.00000 -0.00068 -0.00068 -2.80995 D56 1.20996 0.00000 0.00000 0.00291 0.00291 1.21287 D57 -2.96527 0.00002 0.00000 0.00350 0.00350 -2.96177 D58 -0.96522 0.00000 0.00000 0.00313 0.00313 -0.96209 D59 -0.55520 0.00000 0.00000 0.00376 0.00376 -0.55144 D60 1.55276 0.00001 0.00000 0.00435 0.00435 1.55711 D61 -2.73037 -0.00001 0.00000 0.00398 0.00398 -2.72639 D62 3.00153 0.00000 0.00000 0.00318 0.00318 3.00471 D63 -1.17370 0.00002 0.00000 0.00377 0.00377 -1.16993 D64 0.82635 0.00000 0.00000 0.00340 0.00340 0.82976 D65 -1.21671 -0.00001 0.00000 0.00275 0.00275 -1.21397 D66 0.95813 0.00000 0.00000 0.00284 0.00284 0.96097 D67 2.95792 -0.00003 0.00000 0.00267 0.00267 2.96059 D68 0.54566 0.00001 0.00000 0.00391 0.00391 0.54957 D69 2.72050 0.00001 0.00000 0.00401 0.00400 2.72451 D70 -1.56289 -0.00001 0.00000 0.00383 0.00383 -1.55906 D71 -3.00926 0.00001 0.00000 0.00327 0.00327 -3.00599 D72 -0.83442 0.00002 0.00000 0.00336 0.00336 -0.83106 D73 1.16537 -0.00001 0.00000 0.00319 0.00319 1.16856 D74 0.00632 0.00000 0.00000 -0.00513 -0.00513 0.00119 D75 -2.09033 0.00000 0.00000 -0.00574 -0.00574 -2.09607 D76 2.17418 -0.00001 0.00000 -0.00565 -0.00565 2.16853 D77 -2.16081 0.00001 0.00000 -0.00526 -0.00526 -2.16607 D78 2.02572 0.00000 0.00000 -0.00587 -0.00587 2.01985 D79 0.00705 -0.00001 0.00000 -0.00578 -0.00578 0.00127 D80 2.10397 0.00000 0.00000 -0.00537 -0.00537 2.09860 D81 0.00732 0.00000 0.00000 -0.00598 -0.00598 0.00134 D82 -2.01135 -0.00001 0.00000 -0.00589 -0.00589 -2.01724 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.010741 0.001800 NO RMS Displacement 0.002278 0.001200 NO Predicted change in Energy=-4.857946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578579 0.000100 0.173814 2 6 0 0.716654 -0.691513 -0.871630 3 6 0 0.716409 0.691877 -0.871196 4 1 0 3.467933 0.000299 -0.481189 5 1 0 0.388592 -1.345912 -1.667594 6 1 0 0.388347 1.346486 -1.667001 7 1 0 2.876158 -0.000109 1.226122 8 8 0 1.780435 1.144195 -0.094460 9 8 0 1.780617 -1.143968 -0.094972 10 6 0 -0.785301 -0.706565 1.528764 11 1 0 -0.318772 -1.246797 2.348670 12 6 0 -0.784630 0.704863 1.529411 13 1 0 -0.317431 1.243901 2.349713 14 6 0 -1.107160 1.366165 0.358619 15 1 0 -0.969338 2.445079 0.306552 16 6 0 -1.108287 -1.366591 0.357414 17 1 0 -0.971321 -2.445571 0.304427 18 6 0 -2.115623 -0.778206 -0.608593 19 6 0 -2.115641 0.779460 -0.607226 20 1 0 -1.943859 -1.170279 -1.620076 21 1 0 -3.113062 -1.139538 -0.322676 22 1 0 -3.112704 1.140261 -0.319340 23 1 0 -1.945172 1.173279 -1.618239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244559 0.000000 3 C 2.244611 1.383390 0.000000 4 H 1.104526 2.863666 2.863786 0.000000 5 H 3.162052 1.081397 2.212305 3.564012 0.000000 6 H 3.162036 2.212202 1.081408 3.564018 2.692398 7 H 1.093575 3.089022 3.089029 1.806961 4.046326 8 O 1.420549 2.259523 1.392861 2.075020 3.257699 9 O 1.420521 1.392813 2.259510 2.074981 2.109894 10 C 3.694720 2.831606 3.157623 4.757055 3.464606 11 H 3.831370 3.427941 3.898409 4.889016 4.079284 12 C 3.693983 3.157328 2.831289 4.756386 3.975294 13 H 3.829942 3.897719 3.427508 4.887692 4.831599 14 C 3.935094 3.012284 2.300546 4.847922 3.701105 15 H 4.310831 3.750852 2.702323 5.127071 4.484734 16 C 3.936310 2.301455 3.012688 4.849065 2.518280 17 H 4.312790 2.703533 3.751546 5.128981 2.635807 18 C 4.822184 2.845786 3.201642 5.639007 2.777565 19 C 4.822150 3.202431 2.845673 5.639085 3.451488 20 H 5.004026 2.804946 3.332487 5.652859 2.339538 21 H 5.825810 3.894715 4.280164 6.680858 3.756724 22 H 5.825279 4.280702 3.894573 6.680606 4.500880 23 H 5.005210 3.334695 2.806035 5.654244 3.434416 6 7 8 9 10 6 H 0.000000 7 H 4.046317 0.000000 8 O 2.109909 2.062517 0.000000 9 O 3.257614 2.062501 2.288162 0.000000 10 C 3.975599 3.741250 3.555724 3.067862 0.000000 11 H 4.832261 3.608590 4.011533 3.223258 1.087081 12 C 3.464766 3.740366 3.067495 3.554896 1.411428 13 H 4.079539 3.606803 3.222571 4.010014 2.167297 14 C 2.517948 4.299545 2.931340 3.853021 2.401884 15 H 2.635361 4.648913 3.068283 4.539243 3.385341 16 C 3.701210 4.300898 3.853952 2.932572 1.382756 17 H 4.484965 4.651118 4.540670 3.070318 2.134888 18 C 3.450276 5.374894 4.374840 3.946932 2.518568 19 C 2.777516 5.374658 3.946564 4.375249 2.922419 20 H 3.431544 5.718628 4.642699 4.024718 3.387105 21 H 4.499710 6.290297 5.404982 4.898976 3.005623 22 H 3.757137 6.289306 4.898305 5.404871 3.499009 23 H 2.340446 5.719480 4.025281 4.644510 3.844833 11 12 13 14 15 11 H 0.000000 12 C 2.167299 0.000000 13 H 2.490699 1.087076 0.000000 14 C 3.377785 1.382788 2.145479 0.000000 15 H 4.268891 2.134913 2.458113 1.088927 0.000000 16 C 2.145409 2.401926 3.377777 2.732757 3.814541 17 H 2.458009 3.385361 4.268837 3.814541 4.890651 18 C 3.491942 2.922687 4.009238 2.559458 3.541332 19 C 4.008962 2.518407 3.491813 1.514633 2.218849 20 H 4.289254 3.844377 4.922678 3.323981 4.210986 21 H 3.867254 3.500520 4.542907 3.281213 4.223857 22 H 4.541187 3.004561 3.866283 2.129054 2.586178 23 H 4.923241 3.387325 4.289426 2.155791 2.504905 16 17 18 19 20 16 C 0.000000 17 H 1.088928 0.000000 18 C 1.514627 2.218815 0.000000 19 C 2.559459 3.541384 1.557666 0.000000 20 H 2.155733 2.505176 1.098326 2.203827 0.000000 21 H 2.129132 2.585737 1.098724 2.181369 1.746776 22 H 3.280243 4.222889 2.181365 1.098722 2.897707 23 H 3.324834 4.212018 2.203799 1.098316 2.343559 21 22 23 21 H 0.000000 22 H 2.279801 0.000000 23 H 2.896821 1.746814 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587275 -0.000064 0.207806 2 6 0 0.755821 -0.691695 -0.890133 3 6 0 0.755664 0.691694 -0.889896 4 1 0 3.494918 -0.000017 -0.421609 5 1 0 0.450508 -1.346183 -1.695024 6 1 0 0.450440 1.346214 -1.694809 7 1 0 2.854771 -0.000147 1.268160 8 8 0 1.797175 1.144048 -0.083242 9 8 0 1.797206 -1.144115 -0.083434 10 6 0 -0.813871 -0.706310 1.466527 11 1 0 -0.370915 -1.246460 2.299457 12 6 0 -0.813117 0.705118 1.466998 13 1 0 -0.369424 1.244239 2.300196 14 6 0 -1.102133 1.366279 0.287406 15 1 0 -0.962806 2.445176 0.239136 16 6 0 -1.103423 -1.366477 0.286546 17 1 0 -0.965082 -2.445474 0.237628 18 6 0 -2.082804 -0.778158 -0.707832 19 6 0 -2.082748 0.779508 -0.706681 20 1 0 -1.882338 -1.170384 -1.713960 21 1 0 -3.088005 -1.139383 -0.450381 22 1 0 -3.087577 1.140417 -0.447350 23 1 0 -1.883533 1.173174 -1.712484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533864 0.9990983 0.9274726 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 649.1501959491 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000757 0.000027 -0.000207 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586521 A.U. after 8 cycles NFock= 8 Conv=0.96D-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 0.000003719 0.000019450 0.000013395 2 6 -0.000006653 -0.000013406 -0.000007059 3 6 -0.000009306 0.000008473 -0.000002227 4 1 -0.000006141 0.000000843 -0.000000951 5 1 0.000003327 0.000000625 -0.000000215 6 1 0.000002086 0.000000842 -0.000000527 7 1 0.000005084 -0.000001285 0.000002207 8 8 0.000020425 -0.000015546 0.000001990 9 8 -0.000010967 -0.000002184 0.000001976 10 6 -0.000000192 0.000003605 0.000007371 11 1 -0.000000365 0.000000910 -0.000000825 12 6 -0.000003944 -0.000001052 0.000002495 13 1 -0.000001605 0.000000817 0.000000659 14 6 0.000000792 0.000005213 -0.000000840 15 1 -0.000002609 0.000000422 0.000000568 16 6 0.000000213 -0.000004732 -0.000006755 17 1 0.000002517 0.000000091 -0.000002892 18 6 0.000002619 0.000000994 -0.000002993 19 6 -0.000000090 -0.000003898 -0.000001949 20 1 -0.000000131 0.000000617 -0.000001846 21 1 -0.000000354 0.000002601 0.000000916 22 1 -0.000001080 -0.000001275 -0.000000985 23 1 0.000002655 -0.000002126 -0.000001515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020425 RMS 0.000005606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012484 RMS 0.000002691 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 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03876 0.00068 0.00254 0.00339 0.00523 Eigenvalues --- 0.01345 0.01447 0.01498 0.01603 0.02310 Eigenvalues --- 0.02397 0.02532 0.02823 0.03213 0.03530 Eigenvalues --- 0.03622 0.04080 0.04362 0.04643 0.05172 Eigenvalues --- 0.05189 0.05473 0.07017 0.07200 0.07498 Eigenvalues --- 0.07504 0.07953 0.08524 0.09156 0.09449 Eigenvalues --- 0.09556 0.10248 0.10661 0.10967 0.11805 Eigenvalues --- 0.11867 0.12645 0.14569 0.18596 0.18971 Eigenvalues --- 0.23038 0.25512 0.25808 0.25893 0.28654 Eigenvalues --- 0.29202 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31955 0.32775 0.33983 0.35267 0.35273 Eigenvalues --- 0.35974 0.36066 0.37499 0.38793 0.39131 Eigenvalues --- 0.41569 0.41597 0.43839 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 -0.56382 -0.56098 -0.17504 0.17367 0.15498 D17 R5 D52 D49 D13 1 -0.15373 0.12311 0.11730 -0.11722 -0.11211 RFO step: Lambda0=3.810956030D-10 Lambda=-4.25968100D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052808 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R2 2.06656 0.00000 0.00000 0.00000 0.00000 2.06655 R3 2.68445 -0.00001 0.00000 -0.00008 -0.00008 2.68437 R4 2.68440 0.00001 0.00000 0.00003 0.00003 2.68442 R5 2.61423 0.00001 0.00000 0.00002 0.00002 2.61425 R6 2.04354 0.00000 0.00000 0.00001 0.00001 2.04356 R7 2.63204 0.00000 0.00000 0.00009 0.00009 2.63212 R8 4.34912 -0.00001 0.00000 -0.00077 -0.00077 4.34834 R9 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R10 2.63213 0.00001 0.00000 0.00001 0.00001 2.63214 R11 4.34740 0.00000 0.00000 0.00086 0.00086 4.34826 R12 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R13 2.66721 0.00000 0.00000 0.00001 0.00001 2.66722 R14 2.61303 0.00001 0.00000 0.00003 0.00003 2.61306 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.61309 0.00000 0.00000 -0.00003 -0.00003 2.61306 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R19 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R21 2.94356 0.00000 0.00000 0.00000 0.00000 2.94356 R22 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07552 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 A1 1.93001 0.00000 0.00000 0.00003 0.00003 1.93004 A2 1.91799 0.00000 0.00000 -0.00004 -0.00004 1.91795 A3 1.91797 0.00000 0.00000 -0.00003 -0.00003 1.91794 A4 1.91216 0.00000 0.00000 0.00006 0.00006 1.91222 A5 1.91217 0.00000 0.00000 0.00003 0.00003 1.91220 A6 1.87266 0.00000 0.00000 -0.00006 -0.00006 1.87260 A7 2.22096 0.00000 0.00000 -0.00009 -0.00009 2.22088 A8 1.90161 0.00000 0.00000 -0.00005 -0.00005 1.90155 A9 1.86818 0.00000 0.00000 0.00020 0.00020 1.86838 A10 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A11 1.54581 0.00000 0.00000 0.00029 0.00029 1.54610 A12 1.78509 0.00000 0.00000 -0.00028 -0.00028 1.78481 A13 2.22075 0.00000 0.00000 0.00015 0.00015 2.22090 A14 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90155 A15 1.86859 0.00000 0.00000 -0.00020 -0.00020 1.86839 A16 2.03258 0.00000 0.00000 0.00006 0.00006 2.03264 A17 1.54630 0.00000 0.00000 -0.00027 -0.00027 1.54603 A18 1.78466 0.00001 0.00000 0.00016 0.00016 1.78482 A19 1.84729 0.00001 0.00000 -0.00005 -0.00005 1.84724 A20 1.84730 0.00000 0.00000 -0.00007 -0.00007 1.84722 A21 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A22 2.09665 0.00000 0.00000 0.00004 0.00004 2.09668 A23 2.06897 0.00000 0.00000 -0.00004 -0.00004 2.06893 A24 2.09026 0.00000 0.00000 -0.00001 -0.00001 2.09025 A25 2.06888 0.00000 0.00000 0.00006 0.00006 2.06894 A26 2.09672 0.00000 0.00000 -0.00005 -0.00005 2.09667 A27 1.69871 0.00000 0.00000 -0.00021 -0.00021 1.69850 A28 1.73607 0.00000 0.00000 0.00017 0.00017 1.73624 A29 1.64422 0.00000 0.00000 -0.00030 -0.00030 1.64392 A30 2.07694 0.00000 0.00000 0.00002 0.00002 2.07695 A31 2.10594 0.00000 0.00000 0.00014 0.00014 2.10609 A32 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A33 1.69829 0.00000 0.00000 0.00019 0.00019 1.69848 A34 1.73648 0.00000 0.00000 -0.00019 -0.00019 1.73628 A35 1.64369 0.00000 0.00000 0.00027 0.00027 1.64395 A36 2.07694 0.00000 0.00000 0.00001 0.00001 2.07694 A37 2.10621 0.00000 0.00000 -0.00015 -0.00015 2.10606 A38 2.02365 0.00000 0.00000 0.00003 0.00003 2.02368 A39 1.96917 0.00000 0.00000 0.00001 0.00000 1.96917 A40 1.92269 0.00000 0.00000 0.00006 0.00006 1.92274 A41 1.88603 0.00000 0.00000 -0.00007 -0.00007 1.88596 A42 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A43 1.90565 0.00000 0.00000 -0.00002 -0.00002 1.90562 A44 1.83820 0.00000 0.00000 0.00005 0.00005 1.83825 A45 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A46 1.88592 0.00000 0.00000 0.00006 0.00006 1.88598 A47 1.92277 0.00000 0.00000 -0.00004 -0.00004 1.92273 A48 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90563 A49 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A50 1.83827 0.00000 0.00000 -0.00003 -0.00003 1.83824 D1 1.78418 0.00000 0.00000 -0.00087 -0.00087 1.78331 D2 -2.37515 0.00000 0.00000 -0.00081 -0.00081 -2.37597 D3 -0.30059 0.00000 0.00000 -0.00077 -0.00077 -0.30136 D4 -1.78406 0.00001 0.00000 0.00075 0.00075 -1.78331 D5 2.37528 0.00001 0.00000 0.00071 0.00071 2.37599 D6 0.30073 0.00000 0.00000 0.00065 0.00065 0.30138 D7 -0.00036 0.00000 0.00000 0.00044 0.00044 0.00007 D8 -2.59241 0.00000 0.00000 0.00006 0.00006 -2.59235 D9 1.77293 0.00000 0.00000 -0.00002 -0.00002 1.77291 D10 2.59227 0.00000 0.00000 0.00017 0.00017 2.59245 D11 0.00023 0.00000 0.00000 -0.00020 -0.00020 0.00003 D12 -1.91763 0.00000 0.00000 -0.00028 -0.00028 -1.91791 D13 -1.77275 0.00000 0.00000 -0.00008 -0.00008 -1.77283 D14 1.91839 0.00000 0.00000 -0.00046 -0.00046 1.91794 D15 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D16 -0.18687 0.00000 0.00000 -0.00028 -0.00028 -0.18715 D17 2.47228 0.00000 0.00000 -0.00054 -0.00054 2.47174 D18 -2.16027 0.00000 0.00000 -0.00035 -0.00035 -2.16061 D19 -0.99697 0.00000 0.00000 0.00046 0.00046 -0.99651 D20 -3.11110 0.00000 0.00000 0.00045 0.00045 -3.11066 D21 1.12666 0.00000 0.00000 0.00039 0.00039 1.12705 D22 3.03946 0.00000 0.00000 0.00040 0.00040 3.03986 D23 0.92533 0.00000 0.00000 0.00039 0.00039 0.92571 D24 -1.12009 0.00000 0.00000 0.00033 0.00033 -1.11977 D25 1.00108 0.00000 0.00000 0.00035 0.00035 1.00143 D26 -1.11305 0.00000 0.00000 0.00034 0.00034 -1.11271 D27 3.12471 0.00000 0.00000 0.00028 0.00028 3.12499 D28 0.18651 0.00000 0.00000 0.00060 0.00060 0.18711 D29 -2.47207 0.00000 0.00000 0.00024 0.00024 -2.47183 D30 2.16015 0.00000 0.00000 0.00045 0.00045 2.16060 D31 0.99606 0.00000 0.00000 0.00045 0.00045 0.99651 D32 3.11020 0.00000 0.00000 0.00045 0.00045 3.11065 D33 -1.12747 0.00000 0.00000 0.00040 0.00040 -1.12707 D34 -3.04032 0.00000 0.00000 0.00047 0.00047 -3.03986 D35 -0.92618 0.00000 0.00000 0.00047 0.00047 -0.92571 D36 1.11933 0.00000 0.00000 0.00041 0.00041 1.11975 D37 -1.00192 0.00000 0.00000 0.00048 0.00048 -1.00144 D38 1.11222 0.00000 0.00000 0.00048 0.00048 1.11270 D39 -3.12545 0.00000 0.00000 0.00043 0.00043 -3.12502 D40 0.00019 0.00000 0.00000 -0.00020 -0.00020 -0.00001 D41 2.89317 0.00000 0.00000 -0.00020 -0.00020 2.89297 D42 -2.89284 0.00000 0.00000 -0.00013 -0.00013 -2.89297 D43 0.00013 0.00000 0.00000 -0.00012 -0.00012 0.00000 D44 -1.73995 0.00000 0.00000 0.00026 0.00026 -1.73969 D45 0.09507 0.00000 0.00000 0.00015 0.00015 0.09523 D46 2.81031 0.00000 0.00000 -0.00014 -0.00014 2.81018 D47 1.15215 0.00000 0.00000 0.00019 0.00019 1.15233 D48 2.98717 0.00000 0.00000 0.00007 0.00007 2.98725 D49 -0.58077 0.00000 0.00000 -0.00022 -0.00022 -0.58099 D50 -1.15253 0.00000 0.00000 0.00018 0.00018 -1.15236 D51 -2.98733 0.00000 0.00000 0.00010 0.00010 -2.98723 D52 0.58121 0.00000 0.00000 -0.00028 -0.00028 0.58094 D53 1.73949 0.00000 0.00000 0.00019 0.00019 1.73968 D54 -0.09530 0.00000 0.00000 0.00011 0.00011 -0.09520 D55 -2.80995 0.00000 0.00000 -0.00026 -0.00026 -2.81021 D56 1.21287 0.00000 0.00000 0.00062 0.00062 1.21349 D57 -2.96177 0.00000 0.00000 0.00066 0.00066 -2.96112 D58 -0.96209 0.00000 0.00000 0.00064 0.00064 -0.96145 D59 -0.55144 0.00000 0.00000 0.00103 0.00103 -0.55041 D60 1.55711 0.00000 0.00000 0.00106 0.00106 1.55817 D61 -2.72639 0.00000 0.00000 0.00104 0.00104 -2.72535 D62 3.00471 0.00000 0.00000 0.00066 0.00066 3.00537 D63 -1.16993 0.00000 0.00000 0.00070 0.00070 -1.16923 D64 0.82976 0.00000 0.00000 0.00068 0.00068 0.83043 D65 -1.21397 0.00000 0.00000 0.00061 0.00061 -1.21335 D66 0.96097 0.00000 0.00000 0.00063 0.00063 0.96160 D67 2.96059 0.00000 0.00000 0.00068 0.00068 2.96127 D68 0.54957 0.00000 0.00000 0.00097 0.00097 0.55055 D69 2.72451 0.00000 0.00000 0.00099 0.00099 2.72550 D70 -1.55906 0.00000 0.00000 0.00104 0.00104 -1.55801 D71 -3.00599 0.00000 0.00000 0.00069 0.00069 -3.00530 D72 -0.83106 0.00000 0.00000 0.00071 0.00071 -0.83035 D73 1.16856 0.00000 0.00000 0.00076 0.00076 1.16932 D74 0.00119 0.00000 0.00000 -0.00128 -0.00128 -0.00009 D75 -2.09607 0.00000 0.00000 -0.00135 -0.00135 -2.09742 D76 2.16853 0.00000 0.00000 -0.00132 -0.00132 2.16722 D77 -2.16607 0.00000 0.00000 -0.00134 -0.00134 -2.16741 D78 2.01985 0.00000 0.00000 -0.00141 -0.00141 2.01844 D79 0.00127 0.00000 0.00000 -0.00138 -0.00138 -0.00011 D80 2.09860 0.00000 0.00000 -0.00138 -0.00138 2.09722 D81 0.00134 0.00000 0.00000 -0.00145 -0.00145 -0.00011 D82 -2.01724 0.00000 0.00000 -0.00142 -0.00142 -2.01866 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002434 0.001800 NO RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-2.110738D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578695 -0.000280 0.173710 2 6 0 0.716509 -0.691287 -0.871637 3 6 0 0.716615 0.692112 -0.870896 4 1 0 3.467614 -0.000019 -0.481884 5 1 0 0.388512 -1.345357 -1.667908 6 1 0 0.388667 1.347106 -1.666424 7 1 0 2.876938 -0.000866 1.225828 8 8 0 1.780566 1.143958 -0.093774 9 8 0 1.780363 -1.144130 -0.094977 10 6 0 -0.785184 -0.706463 1.528760 11 1 0 -0.318391 -1.246561 2.348598 12 6 0 -0.785050 0.704971 1.529502 13 1 0 -0.318161 1.244123 2.349909 14 6 0 -1.107671 1.366293 0.358765 15 1 0 -0.970155 2.445252 0.306804 16 6 0 -1.107928 -1.366488 0.357322 17 1 0 -0.970633 -2.445419 0.304233 18 6 0 -2.115716 -0.778327 -0.608353 19 6 0 -2.115522 0.779340 -0.607580 20 1 0 -1.944623 -1.170785 -1.619794 21 1 0 -3.113025 -1.139393 -0.321648 22 1 0 -3.112773 1.140374 -0.320628 23 1 0 -1.944224 1.172757 -1.618614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244545 0.000000 3 C 2.244538 1.383399 0.000000 4 H 1.104527 2.863274 2.863280 0.000000 5 H 3.161912 1.081404 2.212275 3.563349 0.000000 6 H 3.161925 2.212287 1.081403 3.563397 2.692463 7 H 1.093572 3.089255 3.089250 1.806981 4.046433 8 O 1.420506 2.259516 1.392866 2.074956 3.257667 9 O 1.420535 1.392858 2.259512 2.074970 2.109941 10 C 3.694664 2.831469 3.157493 4.756894 3.464741 11 H 3.830987 3.427719 3.898055 4.888694 4.079435 12 C 3.694636 3.157481 2.831444 4.756872 3.975490 13 H 3.830947 3.898039 3.427690 4.888663 4.831940 14 C 3.935869 3.012500 2.301001 4.848374 3.701218 15 H 4.311923 3.751191 2.702900 5.127882 4.484883 16 C 3.935916 2.301045 3.012526 4.848411 2.518201 17 H 4.312015 2.702979 3.751245 5.127962 2.635669 18 C 4.822289 2.845767 3.202065 5.638735 2.777649 19 C 4.822230 3.202010 2.845689 5.638671 3.450916 20 H 5.004712 2.805580 3.333680 5.653127 2.340152 21 H 5.825688 3.894691 4.280447 6.680469 3.757074 22 H 5.825656 4.280419 3.894604 6.680418 4.500335 23 H 5.004522 3.333487 2.805382 5.652924 3.432927 6 7 8 9 10 6 H 0.000000 7 H 4.046436 0.000000 8 O 2.109949 2.062523 0.000000 9 O 3.257687 2.062535 2.288088 0.000000 10 C 3.975459 3.741761 3.555242 3.067590 0.000000 11 H 4.831919 3.608669 4.010658 3.222781 1.087077 12 C 3.464663 3.741735 3.067592 3.555201 1.411434 13 H 4.079355 3.608630 3.222774 4.010614 2.167299 14 C 2.518092 4.300934 2.931917 3.853420 2.401916 15 H 2.635517 4.650615 3.069250 4.539872 3.385365 16 C 3.701208 4.300975 3.853469 2.931936 1.382773 17 H 4.484912 4.650696 4.539949 3.069316 2.134907 18 C 3.450929 5.375431 4.375041 3.946745 2.518478 19 C 2.777494 5.375385 3.946701 4.374977 2.922560 20 H 3.433102 5.719591 4.643684 4.025084 3.387223 21 H 4.500327 6.290515 5.404892 4.898638 3.005043 22 H 3.756858 6.290516 4.898596 5.404873 3.499815 23 H 2.339885 5.719427 4.024926 4.643489 3.844581 11 12 13 14 15 11 H 0.000000 12 C 2.167295 0.000000 13 H 2.490685 1.087078 0.000000 14 C 3.377781 1.382771 2.145438 0.000000 15 H 4.268864 2.134908 2.458065 1.088927 0.000000 16 C 2.145444 2.401916 3.377784 2.732781 3.814563 17 H 2.458070 3.385363 4.268868 3.814565 4.890672 18 C 3.491873 2.922545 4.009092 2.559467 3.541367 19 C 4.009107 2.518492 3.491886 1.514629 2.218834 20 H 4.289348 3.844624 4.922976 3.324447 4.211542 21 H 3.866740 3.499700 4.541986 3.280682 4.223331 22 H 4.542113 3.005137 3.866832 2.129096 2.585960 23 H 4.922926 3.387202 4.289329 2.155761 2.505052 16 17 18 19 20 16 C 0.000000 17 H 1.088927 0.000000 18 C 1.514628 2.218834 0.000000 19 C 2.559464 3.541362 1.557667 0.000000 20 H 2.155770 2.505041 1.098320 2.203808 0.000000 21 H 2.129081 2.585978 1.098724 2.181354 1.746806 22 H 3.280758 4.223402 2.181357 1.098724 2.897216 23 H 3.324376 4.211463 2.203807 1.098321 2.343542 21 22 23 21 H 0.000000 22 H 2.279767 0.000000 23 H 2.897283 1.746803 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587428 -0.000022 0.207561 2 6 0 0.755767 -0.691671 -0.889991 3 6 0 0.755775 0.691729 -0.889927 4 1 0 3.494634 -0.000020 -0.422484 5 1 0 0.450589 -1.346153 -1.694948 6 1 0 0.450550 1.346310 -1.694783 7 1 0 2.855624 -0.000073 1.267736 8 8 0 1.797166 1.144029 -0.083079 9 8 0 1.797125 -1.144059 -0.083163 10 6 0 -0.813594 -0.705776 1.466728 11 1 0 -0.370279 -1.245441 2.299777 12 6 0 -0.813560 0.705658 1.466780 13 1 0 -0.370225 1.245244 2.299870 14 6 0 -1.102787 1.366384 0.287016 15 1 0 -0.963909 2.445327 0.238457 16 6 0 -1.102851 -1.366397 0.286908 17 1 0 -0.964040 -2.445345 0.238276 18 6 0 -2.082796 -0.778779 -0.707330 19 6 0 -2.082711 0.778888 -0.707317 20 1 0 -1.882981 -1.171720 -1.713302 21 1 0 -3.087837 -1.139774 -0.448931 22 1 0 -3.087740 1.139992 -0.449024 23 1 0 -1.882747 1.171822 -1.713262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534223 0.9990828 0.9274563 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 649.1491846044 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo TS berny b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 0.000006 -0.000056 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586538 A.U. after 7 cycles NFock= 7 Conv=0.83D-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 -0.000001996 -0.000010277 -0.000002315 2 6 0.000001220 0.000000056 0.000002098 3 6 0.000004609 0.000001262 0.000005400 4 1 0.000000659 0.000000027 0.000002133 5 1 -0.000000475 -0.000000558 0.000001747 6 1 0.000003633 -0.000000691 -0.000000559 7 1 -0.000002188 0.000000073 0.000000865 8 8 -0.000006228 0.000007943 -0.000000842 9 8 0.000004942 0.000001698 0.000002013 10 6 0.000000517 0.000000750 -0.000001905 11 1 -0.000001568 -0.000000311 0.000000246 12 6 -0.000001844 -0.000001026 0.000001425 13 1 -0.000001952 -0.000000264 0.000000306 14 6 0.000000613 0.000000980 -0.000003046 15 1 -0.000000764 -0.000000006 0.000000040 16 6 -0.000000378 -0.000000721 0.000001138 17 1 0.000000467 0.000000109 -0.000001084 18 6 0.000000053 0.000003130 -0.000001251 19 6 -0.000001123 -0.000002108 -0.000001174 20 1 0.000001278 0.000000368 -0.000000915 21 1 -0.000000116 0.000000464 -0.000001839 22 1 0.000000264 -0.000000795 -0.000001286 23 1 0.000000377 -0.000000101 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010277 RMS 0.000002394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006127 RMS 0.000001137 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03872 0.00064 0.00251 0.00340 0.00535 Eigenvalues --- 0.01346 0.01447 0.01498 0.01604 0.02310 Eigenvalues --- 0.02404 0.02533 0.02821 0.03212 0.03525 Eigenvalues --- 0.03623 0.04080 0.04362 0.04639 0.05167 Eigenvalues --- 0.05189 0.05471 0.06977 0.07198 0.07494 Eigenvalues --- 0.07504 0.07957 0.08524 0.09151 0.09447 Eigenvalues --- 0.09554 0.10281 0.10662 0.10967 0.11805 Eigenvalues --- 0.11867 0.12648 0.14569 0.18595 0.18966 Eigenvalues --- 0.23017 0.25509 0.25818 0.25893 0.28652 Eigenvalues --- 0.29201 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31951 0.32781 0.33988 0.35267 0.35273 Eigenvalues --- 0.35974 0.36066 0.37541 0.38793 0.39141 Eigenvalues --- 0.41570 0.41600 0.43839 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 0.56548 0.55968 0.17476 -0.17358 -0.15482 D17 R5 D49 D52 D13 1 0.15402 -0.12294 0.11743 -0.11685 0.11180 RFO step: Lambda0=4.344337390D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R2 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R3 2.68437 0.00001 0.00000 0.00004 0.00004 2.68441 R4 2.68442 -0.00001 0.00000 -0.00004 -0.00004 2.68438 R5 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63212 0.00000 0.00000 0.00000 0.00000 2.63213 R8 4.34834 0.00000 0.00000 0.00001 0.00001 4.34836 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 R11 4.34826 0.00000 0.00000 0.00002 0.00002 4.34828 R12 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R13 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R14 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R21 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R22 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A1 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A2 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A3 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A4 1.91222 0.00000 0.00000 -0.00003 -0.00003 1.91219 A5 1.91220 0.00000 0.00000 0.00001 0.00001 1.91221 A6 1.87260 0.00000 0.00000 0.00001 0.00001 1.87261 A7 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A8 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A9 1.86838 0.00000 0.00000 0.00000 0.00000 1.86837 A10 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A11 1.54610 0.00000 0.00000 -0.00004 -0.00004 1.54606 A12 1.78481 0.00000 0.00000 0.00001 0.00001 1.78482 A13 2.22090 0.00000 0.00000 -0.00002 -0.00002 2.22088 A14 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A15 1.86839 0.00000 0.00000 0.00000 0.00000 1.86839 A16 2.03264 0.00000 0.00000 0.00000 0.00000 2.03265 A17 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A18 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A19 1.84724 0.00000 0.00000 -0.00003 -0.00003 1.84721 A20 1.84722 0.00000 0.00000 -0.00001 -0.00001 1.84721 A21 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A22 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A23 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A24 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A25 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A26 2.09667 0.00000 0.00000 0.00000 0.00000 2.09668 A27 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A28 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A29 1.64392 0.00000 0.00000 0.00001 0.00001 1.64393 A30 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A31 2.10609 0.00000 0.00000 -0.00001 -0.00001 2.10608 A32 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A33 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A34 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A35 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A36 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A37 2.10606 0.00000 0.00000 0.00000 0.00000 2.10606 A38 2.02368 0.00000 0.00000 0.00000 0.00000 2.02369 A39 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A40 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A41 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A42 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A43 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A44 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A45 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A46 1.88598 0.00000 0.00000 0.00000 0.00000 1.88598 A47 1.92273 0.00000 0.00000 0.00001 0.00001 1.92273 A48 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A49 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A50 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 D1 1.78331 0.00000 0.00000 -0.00009 -0.00009 1.78322 D2 -2.37597 0.00000 0.00000 -0.00010 -0.00010 -2.37607 D3 -0.30136 0.00000 0.00000 -0.00010 -0.00010 -0.30147 D4 -1.78331 0.00000 0.00000 0.00006 0.00006 -1.78325 D5 2.37599 0.00000 0.00000 0.00004 0.00004 2.37603 D6 0.30138 0.00000 0.00000 0.00006 0.00006 0.30144 D7 0.00007 0.00000 0.00000 -0.00013 -0.00013 -0.00005 D8 -2.59235 0.00000 0.00000 -0.00010 -0.00010 -2.59244 D9 1.77291 0.00000 0.00000 -0.00011 -0.00011 1.77280 D10 2.59245 0.00000 0.00000 -0.00010 -0.00010 2.59235 D11 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D12 -1.91791 0.00000 0.00000 -0.00008 -0.00008 -1.91798 D13 -1.77283 0.00000 0.00000 -0.00008 -0.00008 -1.77291 D14 1.91794 0.00000 0.00000 -0.00005 -0.00005 1.91788 D15 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D16 -0.18715 0.00000 0.00000 0.00000 0.00000 -0.18715 D17 2.47174 0.00000 0.00000 0.00003 0.00003 2.47177 D18 -2.16061 0.00000 0.00000 0.00000 0.00000 -2.16062 D19 -0.99651 0.00000 0.00000 0.00006 0.00006 -0.99645 D20 -3.11066 0.00000 0.00000 0.00005 0.00005 -3.11060 D21 1.12705 0.00000 0.00000 0.00006 0.00006 1.12711 D22 3.03986 0.00000 0.00000 0.00006 0.00006 3.03992 D23 0.92571 0.00000 0.00000 0.00005 0.00005 0.92577 D24 -1.11977 0.00000 0.00000 0.00006 0.00006 -1.11971 D25 1.00143 0.00000 0.00000 0.00007 0.00007 1.00150 D26 -1.11271 0.00000 0.00000 0.00006 0.00006 -1.11265 D27 3.12499 0.00000 0.00000 0.00006 0.00006 3.12506 D28 0.18711 0.00000 0.00000 0.00010 0.00010 0.18721 D29 -2.47183 0.00000 0.00000 0.00014 0.00014 -2.47169 D30 2.16060 0.00000 0.00000 0.00011 0.00011 2.16070 D31 0.99651 0.00000 0.00000 0.00006 0.00006 0.99657 D32 3.11065 0.00000 0.00000 0.00006 0.00006 3.11071 D33 -1.12707 0.00000 0.00000 0.00006 0.00006 -1.12701 D34 -3.03986 0.00000 0.00000 0.00004 0.00004 -3.03982 D35 -0.92571 0.00000 0.00000 0.00004 0.00004 -0.92567 D36 1.11975 0.00000 0.00000 0.00004 0.00004 1.11979 D37 -1.00144 0.00000 0.00000 0.00005 0.00005 -1.00139 D38 1.11270 0.00000 0.00000 0.00005 0.00005 1.11275 D39 -3.12502 0.00000 0.00000 0.00005 0.00005 -3.12497 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 2.89297 0.00000 0.00000 0.00000 0.00000 2.89297 D42 -2.89297 0.00000 0.00000 -0.00003 -0.00003 -2.89300 D43 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D44 -1.73969 0.00000 0.00000 -0.00001 -0.00001 -1.73970 D45 0.09523 0.00000 0.00000 -0.00003 -0.00003 0.09519 D46 2.81018 0.00000 0.00000 0.00000 0.00000 2.81017 D47 1.15233 0.00000 0.00000 0.00002 0.00002 1.15235 D48 2.98725 0.00000 0.00000 0.00000 0.00000 2.98725 D49 -0.58099 0.00000 0.00000 0.00003 0.00003 -0.58096 D50 -1.15236 0.00000 0.00000 0.00002 0.00002 -1.15234 D51 -2.98723 0.00000 0.00000 0.00000 0.00000 -2.98724 D52 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D53 1.73968 0.00000 0.00000 0.00001 0.00001 1.73969 D54 -0.09520 0.00000 0.00000 -0.00001 -0.00001 -0.09521 D55 -2.81021 0.00000 0.00000 0.00002 0.00002 -2.81020 D56 1.21349 0.00000 0.00000 -0.00001 -0.00001 1.21348 D57 -2.96112 0.00000 0.00000 -0.00002 -0.00002 -2.96114 D58 -0.96145 0.00000 0.00000 -0.00002 -0.00002 -0.96147 D59 -0.55041 0.00000 0.00000 -0.00001 -0.00001 -0.55041 D60 1.55817 0.00000 0.00000 -0.00002 -0.00002 1.55815 D61 -2.72535 0.00000 0.00000 -0.00001 -0.00001 -2.72536 D62 3.00537 0.00000 0.00000 0.00002 0.00002 3.00540 D63 -1.16923 0.00000 0.00000 0.00001 0.00001 -1.16922 D64 0.83043 0.00000 0.00000 0.00002 0.00002 0.83045 D65 -1.21335 0.00000 0.00000 -0.00001 -0.00001 -1.21336 D66 0.96160 0.00000 0.00000 -0.00001 -0.00001 0.96159 D67 2.96127 0.00000 0.00000 -0.00001 -0.00001 2.96126 D68 0.55055 0.00000 0.00000 -0.00001 -0.00001 0.55054 D69 2.72550 0.00000 0.00000 -0.00001 -0.00001 2.72549 D70 -1.55801 0.00000 0.00000 -0.00001 -0.00001 -1.55802 D71 -3.00530 0.00000 0.00000 0.00002 0.00002 -3.00528 D72 -0.83035 0.00000 0.00000 0.00002 0.00002 -0.83033 D73 1.16932 0.00000 0.00000 0.00002 0.00002 1.16934 D74 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D75 -2.09742 0.00000 0.00000 0.00001 0.00001 -2.09741 D76 2.16722 0.00000 0.00000 0.00001 0.00001 2.16723 D77 -2.16741 0.00000 0.00000 0.00000 0.00000 -2.16741 D78 2.01844 0.00000 0.00000 0.00001 0.00001 2.01845 D79 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D80 2.09722 0.00000 0.00000 0.00000 0.00000 2.09723 D81 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D82 -2.01866 0.00000 0.00000 0.00001 0.00001 -2.01865 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000201 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.052697D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1045 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,16) 2.301 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,14) 2.301 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0871 -DE/DX = 0.0 ! ! R13 R(10,12) 1.4114 -DE/DX = 0.0 ! ! R14 R(10,16) 1.3828 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0871 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3828 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0889 -DE/DX = 0.0 ! ! R18 R(14,19) 1.5146 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0889 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5146 -DE/DX = 0.0 ! ! R21 R(18,19) 1.5577 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0983 -DE/DX = 0.0 ! ! R23 R(18,21) 1.0987 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0983 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5831 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8907 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8899 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.5621 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.5611 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2919 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2469 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.951 -DE/DX = 0.0 ! ! A9 A(3,2,16) 107.0501 -DE/DX = 0.0 ! ! A10 A(5,2,9) 116.4617 -DE/DX = 0.0 ! ! A11 A(5,2,16) 88.5849 -DE/DX = 0.0 ! ! A12 A(9,2,16) 102.262 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2484 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9509 -DE/DX = 0.0 ! ! A15 A(2,3,14) 107.0508 -DE/DX = 0.0 ! ! A16 A(6,3,8) 116.4619 -DE/DX = 0.0 ! ! A17 A(6,3,14) 88.5809 -DE/DX = 0.0 ! ! A18 A(8,3,14) 102.2628 -DE/DX = 0.0 ! ! A19 A(1,8,3) 105.8389 -DE/DX = 0.0 ! ! A20 A(1,9,2) 105.8382 -DE/DX = 0.0 ! ! A21 A(11,10,12) 119.762 -DE/DX = 0.0 ! ! A22 A(11,10,16) 120.131 -DE/DX = 0.0 ! ! A23 A(12,10,16) 118.541 -DE/DX = 0.0 ! ! A24 A(10,12,13) 119.7622 -DE/DX = 0.0 ! ! A25 A(10,12,14) 118.5412 -DE/DX = 0.0 ! ! A26 A(13,12,14) 120.1306 -DE/DX = 0.0 ! ! A27 A(3,14,12) 97.3167 -DE/DX = 0.0 ! ! A28 A(3,14,15) 99.4792 -DE/DX = 0.0 ! ! A29 A(3,14,19) 94.1896 -DE/DX = 0.0 ! ! A30 A(12,14,15) 119.0005 -DE/DX = 0.0 ! ! A31 A(12,14,19) 120.6698 -DE/DX = 0.0 ! ! A32 A(15,14,19) 115.9485 -DE/DX = 0.0 ! ! A33 A(2,16,10) 97.3159 -DE/DX = 0.0 ! ! A34 A(2,16,17) 99.4817 -DE/DX = 0.0 ! ! A35 A(2,16,18) 94.1916 -DE/DX = 0.0 ! ! A36 A(10,16,17) 119.0002 -DE/DX = 0.0 ! ! A37 A(10,16,18) 120.6685 -DE/DX = 0.0 ! ! A38 A(17,16,18) 115.9486 -DE/DX = 0.0 ! ! A39 A(16,18,19) 112.8252 -DE/DX = 0.0 ! ! A40 A(16,18,20) 110.1651 -DE/DX = 0.0 ! ! A41 A(16,18,21) 108.0577 -DE/DX = 0.0 ! ! A42 A(19,18,20) 110.9629 -DE/DX = 0.0 ! ! A43 A(19,18,21) 109.1842 -DE/DX = 0.0 ! ! A44 A(20,18,21) 105.3239 -DE/DX = 0.0 ! ! A45 A(14,19,18) 112.8253 -DE/DX = 0.0 ! ! A46 A(14,19,22) 108.0587 -DE/DX = 0.0 ! ! A47 A(14,19,23) 110.1643 -DE/DX = 0.0 ! ! A48 A(18,19,22) 109.1845 -DE/DX = 0.0 ! ! A49 A(18,19,23) 110.9628 -DE/DX = 0.0 ! ! A50 A(22,19,23) 105.3235 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 102.1762 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -136.1329 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -17.2669 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -102.1759 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 136.1343 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 17.2677 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0043 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -148.5305 -DE/DX = 0.0 ! ! D9 D(5,2,3,14) 101.5801 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) 148.5363 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0015 -DE/DX = 0.0 ! ! D12 D(9,2,3,14) -109.8879 -DE/DX = 0.0 ! ! D13 D(16,2,3,6) -101.5756 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) 109.8896 -DE/DX = 0.0 ! ! D15 D(16,2,3,14) 0.0002 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -10.7226 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) 141.6203 -DE/DX = 0.0 ! ! D18 D(16,2,9,1) -123.794 -DE/DX = 0.0 ! ! D19 D(3,2,16,10) -57.0961 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) -178.2275 -DE/DX = 0.0 ! ! D21 D(3,2,16,18) 64.5752 -DE/DX = 0.0 ! ! D22 D(5,2,16,10) 174.1709 -DE/DX = 0.0 ! ! D23 D(5,2,16,17) 53.0394 -DE/DX = 0.0 ! ! D24 D(5,2,16,18) -64.1578 -DE/DX = 0.0 ! ! D25 D(9,2,16,10) 57.3776 -DE/DX = 0.0 ! ! D26 D(9,2,16,17) -63.7538 -DE/DX = 0.0 ! ! D27 D(9,2,16,18) 179.0489 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 10.7205 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) -141.6253 -DE/DX = 0.0 ! ! D30 D(14,3,8,1) 123.7931 -DE/DX = 0.0 ! ! D31 D(2,3,14,12) 57.0958 -DE/DX = 0.0 ! ! D32 D(2,3,14,15) 178.2272 -DE/DX = 0.0 ! ! D33 D(2,3,14,19) -64.5766 -DE/DX = 0.0 ! ! D34 D(6,3,14,12) -174.171 -DE/DX = 0.0 ! ! D35 D(6,3,14,15) -53.0396 -DE/DX = 0.0 ! ! D36 D(6,3,14,19) 64.1567 -DE/DX = 0.0 ! ! D37 D(8,3,14,12) -57.3784 -DE/DX = 0.0 ! ! D38 D(8,3,14,15) 63.753 -DE/DX = 0.0 ! ! D39 D(8,3,14,19) -179.0507 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) -0.0004 -DE/DX = 0.0 ! ! D41 D(11,10,12,14) 165.755 -DE/DX = 0.0 ! ! D42 D(16,10,12,13) -165.7552 -DE/DX = 0.0 ! ! D43 D(16,10,12,14) 0.0002 -DE/DX = 0.0 ! ! D44 D(11,10,16,2) -99.6769 -DE/DX = 0.0 ! ! D45 D(11,10,16,17) 5.456 -DE/DX = 0.0 ! ! D46 D(11,10,16,18) 161.0112 -DE/DX = 0.0 ! ! D47 D(12,10,16,2) 66.0238 -DE/DX = 0.0 ! ! D48 D(12,10,16,17) 171.1567 -DE/DX = 0.0 ! ! D49 D(12,10,16,18) -33.2881 -DE/DX = 0.0 ! ! D50 D(10,12,14,3) -66.0252 -DE/DX = 0.0 ! ! D51 D(10,12,14,15) -171.1557 -DE/DX = 0.0 ! ! D52 D(10,12,14,19) 33.2852 -DE/DX = 0.0 ! ! D53 D(13,12,14,3) 99.6762 -DE/DX = 0.0 ! ! D54 D(13,12,14,15) -5.4543 -DE/DX = 0.0 ! ! D55 D(13,12,14,19) -161.0134 -DE/DX = 0.0 ! ! D56 D(3,14,19,18) 69.5278 -DE/DX = 0.0 ! ! D57 D(3,14,19,22) -169.6595 -DE/DX = 0.0 ! ! D58 D(3,14,19,23) -55.087 -DE/DX = 0.0 ! ! D59 D(12,14,19,18) -31.536 -DE/DX = 0.0 ! ! D60 D(12,14,19,22) 89.2766 -DE/DX = 0.0 ! ! D61 D(12,14,19,23) -156.1509 -DE/DX = 0.0 ! ! D62 D(15,14,19,18) 172.1953 -DE/DX = 0.0 ! ! D63 D(15,14,19,22) -66.9921 -DE/DX = 0.0 ! ! D64 D(15,14,19,23) 47.5804 -DE/DX = 0.0 ! ! D65 D(2,16,18,19) -69.52 -DE/DX = 0.0 ! ! D66 D(2,16,18,20) 55.0956 -DE/DX = 0.0 ! ! D67 D(2,16,18,21) 169.6685 -DE/DX = 0.0 ! ! D68 D(10,16,18,19) 31.544 -DE/DX = 0.0 ! ! D69 D(10,16,18,20) 156.1596 -DE/DX = 0.0 ! ! D70 D(10,16,18,21) -89.2676 -DE/DX = 0.0 ! ! D71 D(17,16,18,19) -172.1912 -DE/DX = 0.0 ! ! D72 D(17,16,18,20) -47.5756 -DE/DX = 0.0 ! ! D73 D(17,16,18,21) 66.9973 -DE/DX = 0.0 ! ! D74 D(16,18,19,14) -0.0049 -DE/DX = 0.0 ! ! D75 D(16,18,19,22) -120.1733 -DE/DX = 0.0 ! ! D76 D(16,18,19,23) 124.1724 -DE/DX = 0.0 ! ! D77 D(20,18,19,14) -124.1834 -DE/DX = 0.0 ! ! D78 D(20,18,19,22) 115.6482 -DE/DX = 0.0 ! ! D79 D(20,18,19,23) -0.0061 -DE/DX = 0.0 ! ! D80 D(21,18,19,14) 120.162 -DE/DX = 0.0 ! ! D81 D(21,18,19,22) -0.0064 -DE/DX = 0.0 ! ! D82 D(21,18,19,23) -115.6607 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578695 -0.000280 0.173710 2 6 0 0.716509 -0.691287 -0.871637 3 6 0 0.716615 0.692112 -0.870896 4 1 0 3.467614 -0.000019 -0.481884 5 1 0 0.388512 -1.345357 -1.667908 6 1 0 0.388667 1.347106 -1.666424 7 1 0 2.876938 -0.000866 1.225828 8 8 0 1.780566 1.143958 -0.093774 9 8 0 1.780363 -1.144130 -0.094977 10 6 0 -0.785184 -0.706463 1.528760 11 1 0 -0.318391 -1.246561 2.348598 12 6 0 -0.785050 0.704971 1.529502 13 1 0 -0.318161 1.244123 2.349909 14 6 0 -1.107671 1.366293 0.358765 15 1 0 -0.970155 2.445252 0.306804 16 6 0 -1.107928 -1.366488 0.357322 17 1 0 -0.970633 -2.445419 0.304233 18 6 0 -2.115716 -0.778327 -0.608353 19 6 0 -2.115522 0.779340 -0.607580 20 1 0 -1.944623 -1.170785 -1.619794 21 1 0 -3.113025 -1.139393 -0.321648 22 1 0 -3.112773 1.140374 -0.320628 23 1 0 -1.944224 1.172757 -1.618614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244545 0.000000 3 C 2.244538 1.383399 0.000000 4 H 1.104527 2.863274 2.863280 0.000000 5 H 3.161912 1.081404 2.212275 3.563349 0.000000 6 H 3.161925 2.212287 1.081403 3.563397 2.692463 7 H 1.093572 3.089255 3.089250 1.806981 4.046433 8 O 1.420506 2.259516 1.392866 2.074956 3.257667 9 O 1.420535 1.392858 2.259512 2.074970 2.109941 10 C 3.694664 2.831469 3.157493 4.756894 3.464741 11 H 3.830987 3.427719 3.898055 4.888694 4.079435 12 C 3.694636 3.157481 2.831444 4.756872 3.975490 13 H 3.830947 3.898039 3.427690 4.888663 4.831940 14 C 3.935869 3.012500 2.301001 4.848374 3.701218 15 H 4.311923 3.751191 2.702900 5.127882 4.484883 16 C 3.935916 2.301045 3.012526 4.848411 2.518201 17 H 4.312015 2.702979 3.751245 5.127962 2.635669 18 C 4.822289 2.845767 3.202065 5.638735 2.777649 19 C 4.822230 3.202010 2.845689 5.638671 3.450916 20 H 5.004712 2.805580 3.333680 5.653127 2.340152 21 H 5.825688 3.894691 4.280447 6.680469 3.757074 22 H 5.825656 4.280419 3.894604 6.680418 4.500335 23 H 5.004522 3.333487 2.805382 5.652924 3.432927 6 7 8 9 10 6 H 0.000000 7 H 4.046436 0.000000 8 O 2.109949 2.062523 0.000000 9 O 3.257687 2.062535 2.288088 0.000000 10 C 3.975459 3.741761 3.555242 3.067590 0.000000 11 H 4.831919 3.608669 4.010658 3.222781 1.087077 12 C 3.464663 3.741735 3.067592 3.555201 1.411434 13 H 4.079355 3.608630 3.222774 4.010614 2.167299 14 C 2.518092 4.300934 2.931917 3.853420 2.401916 15 H 2.635517 4.650615 3.069250 4.539872 3.385365 16 C 3.701208 4.300975 3.853469 2.931936 1.382773 17 H 4.484912 4.650696 4.539949 3.069316 2.134907 18 C 3.450929 5.375431 4.375041 3.946745 2.518478 19 C 2.777494 5.375385 3.946701 4.374977 2.922560 20 H 3.433102 5.719591 4.643684 4.025084 3.387223 21 H 4.500327 6.290515 5.404892 4.898638 3.005043 22 H 3.756858 6.290516 4.898596 5.404873 3.499815 23 H 2.339885 5.719427 4.024926 4.643489 3.844581 11 12 13 14 15 11 H 0.000000 12 C 2.167295 0.000000 13 H 2.490685 1.087078 0.000000 14 C 3.377781 1.382771 2.145438 0.000000 15 H 4.268864 2.134908 2.458065 1.088927 0.000000 16 C 2.145444 2.401916 3.377784 2.732781 3.814563 17 H 2.458070 3.385363 4.268868 3.814565 4.890672 18 C 3.491873 2.922545 4.009092 2.559467 3.541367 19 C 4.009107 2.518492 3.491886 1.514629 2.218834 20 H 4.289348 3.844624 4.922976 3.324447 4.211542 21 H 3.866740 3.499700 4.541986 3.280682 4.223331 22 H 4.542113 3.005137 3.866832 2.129096 2.585960 23 H 4.922926 3.387202 4.289329 2.155761 2.505052 16 17 18 19 20 16 C 0.000000 17 H 1.088927 0.000000 18 C 1.514628 2.218834 0.000000 19 C 2.559464 3.541362 1.557667 0.000000 20 H 2.155770 2.505041 1.098320 2.203808 0.000000 21 H 2.129081 2.585978 1.098724 2.181354 1.746806 22 H 3.280758 4.223402 2.181357 1.098724 2.897216 23 H 3.324376 4.211463 2.203807 1.098321 2.343542 21 22 23 21 H 0.000000 22 H 2.279767 0.000000 23 H 2.897283 1.746803 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587428 -0.000022 0.207561 2 6 0 0.755767 -0.691671 -0.889991 3 6 0 0.755775 0.691729 -0.889927 4 1 0 3.494634 -0.000020 -0.422484 5 1 0 0.450589 -1.346153 -1.694948 6 1 0 0.450550 1.346310 -1.694783 7 1 0 2.855624 -0.000073 1.267736 8 8 0 1.797166 1.144029 -0.083079 9 8 0 1.797125 -1.144059 -0.083163 10 6 0 -0.813594 -0.705776 1.466728 11 1 0 -0.370279 -1.245441 2.299777 12 6 0 -0.813560 0.705658 1.466780 13 1 0 -0.370225 1.245244 2.299870 14 6 0 -1.102787 1.366384 0.287016 15 1 0 -0.963909 2.445327 0.238457 16 6 0 -1.102851 -1.366397 0.286908 17 1 0 -0.964040 -2.445345 0.238276 18 6 0 -2.082796 -0.778779 -0.707330 19 6 0 -2.082711 0.778888 -0.707317 20 1 0 -1.882981 -1.171720 -1.713302 21 1 0 -3.087837 -1.139774 -0.448931 22 1 0 -3.087740 1.139992 -0.449024 23 1 0 -1.882747 1.171822 -1.713262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534223 0.9990828 0.9274563 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -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 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11357 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80347 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 2 2S 0.00009 0.00035 0.04865 -0.00053 0.00000 3 2PX -0.00006 -0.00026 -0.00093 -0.00014 0.00000 4 2PY 0.00042 -0.00010 0.00000 0.00000 0.00006 5 2PZ -0.00002 -0.00007 -0.00040 -0.00001 0.00000 6 3S -0.00066 -0.00269 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0.00000 175 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 177 4YY -0.00001 -0.00003 -0.00002 0.00000 0.00000 178 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 -0.00014 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S -0.00099 -0.00081 0.00520 0.00006 0.00045 183 2S -0.00306 -0.00121 0.00568 0.00002 0.00009 184 21 H 1S 0.00518 -0.00087 -0.00094 0.00172 0.00078 185 2S 0.00547 -0.00159 -0.00261 0.00038 0.00015 186 22 H 1S -0.00001 0.00003 0.00000 0.00006 0.00000 187 2S -0.00008 -0.00005 0.00021 0.00029 0.00000 188 23 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 189 2S 0.00024 -0.00015 -0.00007 0.00002 0.00000 166 167 168 169 170 166 4YZ 0.00095 167 19 C 1S 0.00000 2.05093 168 2S 0.00000 -0.01173 0.30675 169 2PX 0.00000 0.00000 0.00000 0.39946 170 2PY 0.00000 0.00000 0.00000 0.00000 0.38112 171 2PZ 0.00109 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 -0.03468 0.23023 0.00000 0.00000 173 3PX 0.00000 0.00000 0.00000 0.10533 0.00000 174 3PY 0.00000 0.00000 0.00000 0.00000 0.09958 175 3PZ 0.00071 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 -0.00136 -0.00117 0.00000 0.00000 177 4YY 0.00000 -0.00123 -0.00373 0.00000 0.00000 178 4ZZ 0.00000 -0.00136 -0.00110 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ -0.00015 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00199 0.00000 -0.00011 -0.00001 -0.00033 183 2S 0.00044 0.00010 -0.00181 -0.00019 -0.00489 184 21 H 1S 0.00010 0.00000 -0.00013 -0.00014 -0.00033 185 2S 0.00003 0.00014 -0.00231 -0.00158 -0.00474 186 22 H 1S 0.00001 -0.00167 0.02754 0.08143 0.00962 187 2S 0.00003 -0.00062 0.01033 0.05295 0.00575 188 23 H 1S 0.00006 -0.00165 0.02726 0.00378 0.01178 189 2S 0.00030 -0.00051 0.00973 0.00277 0.00736 171 172 173 174 175 171 2PZ 0.40015 172 3S 0.00000 0.31661 173 3PX 0.00000 0.00000 0.08894 174 3PY 0.00000 0.00000 0.00000 0.08740 175 3PZ 0.10200 0.00000 0.00000 0.00000 0.08364 176 4XX 0.00000 0.00038 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.00323 0.00000 0.00000 0.00000 178 4ZZ 0.00000 -0.00091 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S -0.00012 -0.00129 -0.00003 -0.00262 -0.00133 183 2S -0.00166 -0.00249 -0.00029 -0.00791 -0.00417 184 21 H 1S -0.00001 -0.00222 -0.00148 -0.00193 -0.00002 185 2S -0.00023 -0.00949 -0.00415 -0.00662 -0.00039 186 22 H 1S 0.00595 0.03249 0.05357 0.00702 0.00302 187 2S 0.00400 0.00684 0.05341 0.00609 0.00313 188 23 H 1S 0.08206 0.02945 0.00216 0.00757 0.05194 189 2S 0.05512 -0.00242 0.00260 0.00718 0.05288 176 177 178 179 180 176 4XX 0.00161 177 4YY -0.00013 0.00123 178 4ZZ -0.00022 -0.00010 0.00156 179 4XY 0.00000 0.00000 0.00000 0.00089 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00065 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 183 2S 0.00024 -0.00015 -0.00007 0.00002 0.00000 184 21 H 1S -0.00001 0.00003 0.00000 0.00006 0.00000 185 2S -0.00008 -0.00005 0.00021 0.00029 0.00000 186 22 H 1S 0.00518 -0.00087 -0.00094 0.00172 0.00078 187 2S 0.00547 -0.00158 -0.00261 0.00038 0.00015 188 23 H 1S -0.00099 -0.00081 0.00520 0.00006 0.00045 189 2S -0.00306 -0.00121 0.00568 0.00002 0.00009 181 182 183 184 185 181 4YZ 0.00095 182 20 H 1S 0.00006 0.21677 183 2S 0.00030 0.11803 0.17240 184 21 H 1S 0.00001 -0.00052 -0.00875 0.21519 185 2S 0.00003 -0.00805 -0.02613 0.11332 0.15965 186 22 H 1S 0.00010 0.00000 0.00043 -0.00005 -0.00190 187 2S 0.00003 0.00037 0.00391 -0.00190 -0.00682 188 23 H 1S 0.00199 -0.00004 -0.00166 0.00000 0.00037 189 2S 0.00044 -0.00166 -0.00812 0.00043 0.00391 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.11332 0.15965 188 23 H 1S -0.00052 -0.00805 0.21677 189 2S -0.00875 -0.02613 0.11803 0.17241 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71161 3 2PX 0.67633 4 2PY 0.53364 5 2PZ 0.77481 6 3S 0.44897 7 3PX 0.18880 8 3PY 0.10122 9 3PZ 0.28844 10 4XX 0.00762 11 4YY 0.00402 12 4ZZ 0.01050 13 4XY 0.02513 14 4XZ 0.01632 15 4YZ 0.01270 16 2 C 1S 1.99220 17 2S 0.70368 18 2PX 0.60644 19 2PY 0.75457 20 2PZ 0.64392 21 3S 0.48907 22 3PX 0.27374 23 3PY 0.17607 24 3PZ 0.24779 25 4XX -0.00674 26 4YY 0.00492 27 4ZZ -0.00147 28 4XY 0.01211 29 4XZ 0.01183 30 4YZ 0.01347 31 3 C 1S 1.99220 32 2S 0.70368 33 2PX 0.60644 34 2PY 0.75458 35 2PZ 0.64391 36 3S 0.48907 37 3PX 0.27372 38 3PY 0.17607 39 3PZ 0.24780 40 4XX -0.00674 41 4YY 0.00492 42 4ZZ -0.00147 43 4XY 0.01211 44 4XZ 0.01183 45 4YZ 0.01347 46 4 H 1S 0.54065 47 2S 0.33334 48 5 H 1S 0.52886 49 2S 0.31107 50 6 H 1S 0.52886 51 2S 0.31107 52 7 H 1S 0.54104 53 2S 0.30638 54 8 O 1S 1.99235 55 2S 0.89848 56 2PX 0.90463 57 2PY 0.96624 58 2PZ 1.04402 59 3S 1.01130 60 3PX 0.48633 61 3PY 0.56109 62 3PZ 0.60066 63 4XX 0.00299 64 4YY -0.00142 65 4ZZ -0.00756 66 4XY 0.00877 67 4XZ 0.00462 68 4YZ 0.00584 69 9 O 1S 1.99235 70 2S 0.89849 71 2PX 0.90463 72 2PY 0.96624 73 2PZ 1.04401 74 3S 1.01131 75 3PX 0.48633 76 3PY 0.56110 77 3PZ 0.60065 78 4XX 0.00298 79 4YY -0.00142 80 4ZZ -0.00756 81 4XY 0.00877 82 4XZ 0.00462 83 4YZ 0.00584 84 10 C 1S 1.99196 85 2S 0.70788 86 2PX 0.60697 87 2PY 0.74878 88 2PZ 0.72128 89 3S 0.49775 90 3PX 0.40281 91 3PY 0.20002 92 3PZ 0.21533 93 4XX -0.01975 94 4YY 0.00166 95 4ZZ 0.00312 96 4XY 0.00646 97 4XZ 0.00532 98 4YZ 0.01200 99 11 H 1S 0.53326 100 2S 0.34344 101 12 C 1S 1.99196 102 2S 0.70788 103 2PX 0.60697 104 2PY 0.74878 105 2PZ 0.72128 106 3S 0.49775 107 3PX 0.40281 108 3PY 0.20001 109 3PZ 0.21534 110 4XX -0.01975 111 4YY 0.00166 112 4ZZ 0.00312 113 4XY 0.00646 114 4XZ 0.00532 115 4YZ 0.01200 116 13 H 1S 0.53326 117 2S 0.34344 118 14 C 1S 1.99262 119 2S 0.70375 120 2PX 0.60227 121 2PY 0.72574 122 2PZ 0.69717 123 3S 0.58678 124 3PX 0.33970 125 3PY 0.24543 126 3PZ 0.24618 127 4XX -0.01606 128 4YY 0.01166 129 4ZZ -0.00554 130 4XY 0.00345 131 4XZ 0.00783 132 4YZ 0.00693 133 15 H 1S 0.53316 134 2S 0.34211 135 16 C 1S 1.99262 136 2S 0.70375 137 2PX 0.60227 138 2PY 0.72573 139 2PZ 0.69717 140 3S 0.58678 141 3PX 0.33970 142 3PY 0.24543 143 3PZ 0.24619 144 4XX -0.01606 145 4YY 0.01166 146 4ZZ -0.00554 147 4XY 0.00345 148 4XZ 0.00783 149 4YZ 0.00693 150 17 H 1S 0.53316 151 2S 0.34212 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70886 155 2PY 0.68425 156 2PZ 0.71024 157 3S 0.58576 158 3PX 0.31162 159 3PY 0.27242 160 3PZ 0.30475 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00713 165 4XZ 0.00536 166 4YZ 0.00752 167 19 C 1S 1.99218 168 2S 0.68146 169 2PX 0.70886 170 2PY 0.68425 171 2PZ 0.71024 172 3S 0.58576 173 3PX 0.31162 174 3PY 0.27243 175 3PZ 0.30475 176 4XX 0.00442 177 4YY -0.00230 178 4ZZ 0.00462 179 4XY 0.00713 180 4XZ 0.00536 181 4YZ 0.00752 182 20 H 1S 0.53342 183 2S 0.33924 184 21 H 1S 0.52925 185 2S 0.32172 186 22 H 1S 0.52925 187 2S 0.32172 188 23 H 1S 0.53342 189 2S 0.33924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653392 -0.062512 -0.062512 0.344925 0.005511 0.005511 2 C -0.062512 4.925816 0.511381 0.005053 0.363414 -0.045550 3 C -0.062512 0.511381 4.925831 0.005053 -0.045551 0.363411 4 H 0.344925 0.005053 0.005053 0.685953 0.000721 0.000721 5 H 0.005511 0.363414 -0.045551 0.000721 0.566949 -0.000242 6 H 0.005511 -0.045550 0.363411 0.000721 -0.000242 0.566947 7 H 0.370047 0.005086 0.005086 -0.067650 -0.000316 -0.000316 8 O 0.265674 -0.040897 0.232649 -0.050471 0.002095 -0.034864 9 O 0.265666 0.232652 -0.040896 -0.050469 -0.034866 0.002095 10 C 0.002094 -0.014277 -0.027140 0.000173 -0.000241 0.001155 11 H 0.000109 0.000046 0.000247 0.000002 -0.000105 0.000012 12 C 0.002094 -0.027139 -0.014279 0.000173 0.001155 -0.000242 13 H 0.000109 0.000247 0.000046 0.000002 0.000012 -0.000105 14 C 0.001062 -0.005101 0.108685 -0.000104 0.001566 -0.025387 15 H -0.000074 0.000945 -0.008927 0.000000 -0.000045 0.000007 16 C 0.001062 0.108683 -0.005098 -0.000104 -0.025383 0.001566 17 H -0.000074 -0.008925 0.000944 0.000000 0.000007 -0.000045 18 C 0.000003 -0.016330 -0.008677 0.000003 -0.002065 0.000177 19 C 0.000003 -0.008677 -0.016332 0.000003 0.000177 -0.002067 20 H -0.000011 -0.005287 0.000464 0.000001 0.007910 -0.000510 21 H 0.000000 0.002106 0.000388 0.000000 -0.000275 0.000014 22 H 0.000000 0.000388 0.002107 0.000000 0.000014 -0.000275 23 H -0.000011 0.000464 -0.005290 0.000001 -0.000511 0.007914 7 8 9 10 11 12 1 C 0.370047 0.265674 0.265666 0.002094 0.000109 0.002094 2 C 0.005086 -0.040897 0.232652 -0.014277 0.000046 -0.027139 3 C 0.005086 0.232649 -0.040896 -0.027140 0.000247 -0.014279 4 H -0.067650 -0.050471 -0.050469 0.000173 0.000002 0.000173 5 H -0.000316 0.002095 -0.034866 -0.000241 -0.000105 0.001155 6 H -0.000316 -0.034864 0.002095 0.001155 0.000012 -0.000242 7 H 0.603083 -0.034083 -0.034082 -0.000027 0.000088 -0.000027 8 O -0.034083 8.198868 -0.046017 0.002495 -0.000013 0.001624 9 O -0.034082 -0.046017 8.198876 0.001624 0.000455 0.002495 10 C -0.000027 0.002495 0.001624 4.863749 0.366954 0.513841 11 H 0.000088 -0.000013 0.000455 0.366954 0.612034 -0.050070 12 C -0.000027 0.001624 0.002495 0.513841 -0.050070 4.863737 13 H 0.000088 0.000455 -0.000013 -0.050071 -0.007056 0.366954 14 C 0.000223 -0.020448 -0.000063 -0.040452 0.005863 0.567562 15 H 0.000003 0.000695 -0.000014 0.007059 -0.000146 -0.038390 16 C 0.000223 -0.000063 -0.020447 0.567556 -0.049075 -0.040454 17 H 0.000003 -0.000014 0.000694 -0.038391 -0.007911 0.007059 18 C -0.000003 0.000172 0.000367 -0.024796 0.005622 -0.030116 19 C -0.000003 0.000367 0.000172 -0.030118 -0.000116 -0.024796 20 H -0.000001 -0.000004 0.000142 0.003490 -0.000185 0.000899 21 H 0.000000 -0.000001 -0.000024 -0.005807 -0.000064 0.001827 22 H 0.000000 -0.000024 -0.000001 0.001827 -0.000002 -0.005805 23 H -0.000001 0.000142 -0.000004 0.000899 0.000016 0.003489 13 14 15 16 17 18 1 C 0.000109 0.001062 -0.000074 0.001062 -0.000074 0.000003 2 C 0.000247 -0.005101 0.000945 0.108683 -0.008925 -0.016330 3 C 0.000046 0.108685 -0.008927 -0.005098 0.000944 -0.008677 4 H 0.000002 -0.000104 0.000000 -0.000104 0.000000 0.000003 5 H 0.000012 0.001566 -0.000045 -0.025383 0.000007 -0.002065 6 H -0.000105 -0.025387 0.000007 0.001566 -0.000045 0.000177 7 H 0.000088 0.000223 0.000003 0.000223 0.000003 -0.000003 8 O 0.000455 -0.020448 0.000695 -0.000063 -0.000014 0.000172 9 O -0.000013 -0.000063 -0.000014 -0.020447 0.000694 0.000367 10 C -0.050071 -0.040452 0.007059 0.567556 -0.038391 -0.024796 11 H -0.007056 0.005863 -0.000146 -0.049075 -0.007911 0.005622 12 C 0.366954 0.567562 -0.038390 -0.040454 0.007059 -0.030116 13 H 0.612035 -0.049076 -0.007911 0.005863 -0.000146 -0.000116 14 C -0.049076 4.996747 0.361728 -0.023076 0.000197 -0.035091 15 H -0.007911 0.361728 0.610156 0.000197 -0.000003 0.005215 16 C 0.005863 -0.023076 0.000197 4.996744 0.361728 0.371238 17 H -0.000146 0.000197 -0.000003 0.361728 0.610157 -0.053191 18 C -0.000116 -0.035091 0.005215 0.371238 -0.053191 5.075077 19 C 0.005622 0.371240 -0.053191 -0.035091 0.005215 0.329148 20 H 0.000016 0.001629 -0.000165 -0.037707 -0.001212 0.356912 21 H -0.000002 0.002205 -0.000109 -0.034291 -0.000542 0.368641 22 H -0.000064 -0.034288 -0.000543 0.002206 -0.000109 -0.035153 23 H -0.000185 -0.037711 -0.001211 0.001629 -0.000165 -0.028744 19 20 21 22 23 1 C 0.000003 -0.000011 0.000000 0.000000 -0.000011 2 C -0.008677 -0.005287 0.002106 0.000388 0.000464 3 C -0.016332 0.000464 0.000388 0.002107 -0.005290 4 H 0.000003 0.000001 0.000000 0.000000 0.000001 5 H 0.000177 0.007910 -0.000275 0.000014 -0.000511 6 H -0.002067 -0.000510 0.000014 -0.000275 0.007914 7 H -0.000003 -0.000001 0.000000 0.000000 -0.000001 8 O 0.000367 -0.000004 -0.000001 -0.000024 0.000142 9 O 0.000172 0.000142 -0.000024 -0.000001 -0.000004 10 C -0.030118 0.003490 -0.005807 0.001827 0.000899 11 H -0.000116 -0.000185 -0.000064 -0.000002 0.000016 12 C -0.024796 0.000899 0.001827 -0.005805 0.003489 13 H 0.005622 0.000016 -0.000002 -0.000064 -0.000185 14 C 0.371240 0.001629 0.002205 -0.034288 -0.037711 15 H -0.053191 -0.000165 -0.000109 -0.000543 -0.001211 16 C -0.035091 -0.037707 -0.034291 0.002206 0.001629 17 H 0.005215 -0.001212 -0.000542 -0.000109 -0.000165 18 C 0.329148 0.356912 0.368641 -0.035153 -0.028744 19 C 5.075085 -0.028744 -0.035154 0.368640 0.356910 20 H -0.028744 0.625243 -0.043449 0.004711 -0.011487 21 H -0.035154 -0.043449 0.601475 -0.010679 0.004711 22 H 0.368640 0.004711 -0.010679 0.601474 -0.043450 23 H 0.356910 -0.011487 0.004711 -0.043450 0.625252 Mulliken charges: 1 1 C 0.207929 2 C 0.078413 3 C 0.078411 4 H 0.126015 5 H 0.160069 6 H 0.160072 7 H 0.152577 8 O -0.478337 9 O -0.478343 10 C -0.101597 11 H 0.123298 12 C -0.101592 13 H 0.123298 14 C -0.147908 15 H 0.124725 16 C -0.147907 17 H 0.124723 18 C -0.278293 19 C -0.278294 20 H 0.127346 21 H 0.149027 22 H 0.149025 23 H 0.127343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486520 2 C 0.238482 3 C 0.238483 8 O -0.478337 9 O -0.478343 10 C 0.021701 12 C 0.021706 14 C -0.023183 16 C -0.023184 18 C -0.001920 19 C -0.001926 Electronic spatial extent (au): = 1485.1377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5578 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8245 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3015 ZZ= 1.8577 XY= 0.0000 XZ= 2.8245 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7681 YYY= 0.0006 ZZZ= -0.9049 XYY= -4.0791 XXY= -0.0004 XXZ= 0.4506 XZZ= 11.0208 YZZ= -0.0006 YYZ= -2.8065 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8672 YYYY= -453.5188 ZZZZ= -374.8215 XXXY= -0.0023 XXXZ= 18.8561 YYYX= 0.0010 YYYZ= -0.0004 ZZZX= 10.3967 ZZZY= 0.0014 XXYY= -281.2150 XXZZ= -255.2215 YYZZ= -134.5003 XXYZ= -0.0005 YYXZ= 1.1869 ZZXY= -0.0001 N-N= 6.491491846044D+02 E-N=-2.463406132974D+03 KE= 4.958692763295D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026213 2 O -19.168144 29.026406 3 O -10.286020 15.888300 4 O -10.237379 15.880866 5 O -10.236772 15.892191 6 O -10.185784 15.881677 7 O -10.185614 15.887772 8 O -10.184998 15.891293 9 O -10.184982 15.885122 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102111 2.290469 13 O -1.006404 2.783784 14 O -0.830583 1.393776 15 O -0.761101 1.732922 16 O -0.735992 1.473512 17 O -0.729959 1.511907 18 O -0.641461 1.871419 19 O -0.607851 1.696683 20 O -0.606735 1.505204 21 O -0.585295 1.405903 22 O -0.528809 1.344192 23 O -0.500667 1.235630 24 O -0.494693 0.988553 25 O -0.470843 1.372463 26 O -0.453095 1.129761 27 O -0.451443 1.558038 28 O -0.439882 1.455795 29 O -0.408474 1.373779 30 O -0.397518 1.222879 31 O -0.388483 1.335209 32 O -0.379531 1.738053 33 O -0.362681 1.577067 34 O -0.351208 2.030621 35 O -0.345828 1.372142 36 O -0.328503 2.080130 37 O -0.322522 1.474644 38 O -0.317247 1.376120 39 O -0.274648 1.485699 40 O -0.196482 1.364472 41 O -0.190516 1.731272 42 V -0.004619 1.485935 43 V 0.015432 1.609494 44 V 0.081001 0.915249 45 V 0.109309 1.687716 46 V 0.112676 1.183785 47 V 0.119648 0.934076 48 V 0.130579 1.027798 49 V 0.133834 1.168576 50 V 0.145662 1.769702 51 V 0.154505 1.476254 52 V 0.169647 1.340503 53 V 0.171653 1.165917 54 V 0.175191 1.480730 55 V 0.180018 1.673945 56 V 0.197234 1.280009 57 V 0.202998 1.210208 58 V 0.212509 2.247464 59 V 0.242899 1.377323 60 V 0.243185 1.426402 61 V 0.247892 1.298373 62 V 0.305768 1.659866 63 V 0.317429 1.461580 64 V 0.328670 1.784375 65 V 0.375846 2.420565 66 V 0.435524 1.974863 67 V 0.470779 1.836074 68 V 0.482678 1.849508 69 V 0.487316 1.723775 70 V 0.505736 1.943572 71 V 0.530408 2.089217 72 V 0.534095 2.108650 73 V 0.546821 2.682748 74 V 0.570173 2.010600 75 V 0.573647 2.105110 76 V 0.582504 1.892913 77 V 0.582921 2.333232 78 V 0.605967 2.037513 79 V 0.626449 1.941508 80 V 0.646684 2.544753 81 V 0.651715 2.585746 82 V 0.680284 2.396479 83 V 0.691769 2.207454 84 V 0.725478 2.419985 85 V 0.738150 2.502933 86 V 0.747112 2.102210 87 V 0.763059 2.595425 88 V 0.804860 2.689970 89 V 0.813034 2.493394 90 V 0.824736 2.636198 91 V 0.835675 2.550317 92 V 0.847815 2.543811 93 V 0.849115 2.717501 94 V 0.859112 2.467534 95 V 0.866605 2.758933 96 V 0.882297 2.477123 97 V 0.888054 2.763391 98 V 0.891083 2.716568 99 V 0.897250 2.421033 100 V 0.904016 2.640440 101 V 0.919501 2.645889 102 V 0.950550 2.581707 103 V 0.962275 2.723181 104 V 0.973369 2.502685 105 V 0.985603 2.701653 106 V 1.011361 2.626973 107 V 1.053442 2.444083 108 V 1.076117 2.863426 109 V 1.120441 2.670307 110 V 1.129671 2.448792 111 V 1.140317 2.491331 112 V 1.148108 2.912310 113 V 1.199620 2.731700 114 V 1.202989 2.409977 115 V 1.251519 2.443002 116 V 1.289984 2.614695 117 V 1.314332 3.088232 118 V 1.329332 2.513789 119 V 1.399919 2.550916 120 V 1.415030 2.593796 121 V 1.441402 2.613816 122 V 1.462979 2.614757 123 V 1.486733 2.665675 124 V 1.533143 2.751289 125 V 1.563862 2.815579 126 V 1.584148 2.784675 127 V 1.629006 2.826458 128 V 1.644023 2.794669 129 V 1.679858 2.875101 130 V 1.732423 2.883876 131 V 1.746841 2.873343 132 V 1.759803 3.108721 133 V 1.792159 3.008145 134 V 1.857994 3.081146 135 V 1.870895 3.167638 136 V 1.893817 3.375200 137 V 1.898637 3.266030 138 V 1.944176 3.272836 139 V 1.961286 3.454014 140 V 1.963130 3.439901 141 V 1.988868 3.731251 142 V 2.013152 3.677600 143 V 2.015461 3.676409 144 V 2.023243 3.500484 145 V 2.059253 3.569065 146 V 2.077819 3.498377 147 V 2.098828 3.469779 148 V 2.113568 3.535469 149 V 2.181234 3.674423 150 V 2.183734 3.631583 151 V 2.237842 3.551381 152 V 2.261894 3.625859 153 V 2.278218 3.580908 154 V 2.279629 3.533981 155 V 2.316287 3.724497 156 V 2.318616 3.591506 157 V 2.372399 3.754122 158 V 2.414592 3.847201 159 V 2.448602 3.809391 160 V 2.459895 3.794918 161 V 2.464063 3.874420 162 V 2.482327 3.840163 163 V 2.510895 4.035294 164 V 2.550412 3.953392 165 V 2.590774 4.382832 166 V 2.633658 4.414823 167 V 2.648749 4.252937 168 V 2.674127 4.230537 169 V 2.691907 4.389540 170 V 2.701508 4.314833 171 V 2.754755 4.306817 172 V 2.767603 4.287622 173 V 2.803469 4.638540 174 V 2.888683 4.501856 175 V 2.896739 4.660077 176 V 2.943394 4.756896 177 V 3.132758 4.935419 178 V 3.137584 4.878540 179 V 4.011888 10.923909 180 V 4.124319 10.774054 181 V 4.127735 10.127349 182 V 4.223123 10.317899 183 V 4.288357 10.231837 184 V 4.360767 10.435642 185 V 4.379920 10.329827 186 V 4.448627 10.394572 187 V 4.509002 10.502703 188 V 4.603264 10.567496 189 V 4.870966 11.529715 Total kinetic energy from orbitals= 4.958692763295D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RB3LYP|6-31G(d)|C9H12O2|KSG115|12-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,2.5786954132,-0.0002799307,0.1737100329|C,0.7165086923,-0.69128685 31,-0.871637242|C,0.7166150314,0.6921124229,-0.8708961504|H,3.46761403 97,-0.0000185945,-0.4818841005|H,0.3885124024,-1.3453566005,-1.6679075 841|H,0.3886665963,1.3471063931,-1.6664242457|H,2.8769378727,-0.000866 0897,1.2258277802|O,1.7805662943,1.1439577117,-0.093773915|O,1.7803634 578,-1.144129735,-0.0949770636|C,-0.785184182,-0.7064628452,1.52875956 09|H,-0.318390783,-1.2465610241,2.348597776|C,-0.7850500929,0.70497133 11,1.529501659|H,-0.3181607507,1.2441233133,2.349908685|C,-1.107670852 3,1.3662933619,0.3587653081|H,-0.9701551715,2.4452520426,0.3068038083| C,-1.1079283791,-1.3664877439,0.357322069|H,-0.9706325682,-2.445419426 9,0.3042332069|C,-2.1157156436,-0.7783269528,-0.6083531948|C,-2.115522 1296,0.779339868,-0.6075797313|H,-1.9446229453,-1.1707847332,-1.619793 7087|H,-3.1130253239,-1.139392749,-0.3216481671|H,-3.1127725537,1.1403 737498,-0.3206282381|H,-1.9442244243,1.1727570842,-1.6186135451||Versi on=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=8.327e-009|RMSF=2.3 94e-006|Dipole=-0.0623548,0.0002679,-0.4248672|Quadrupole=0.4502047,-1 .7111238,1.2609191,-0.001232,2.1264448,-0.0017326|PG=C01 [X(C9H12O2)]| |@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 24 minutes 33.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 15:54:42 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo TS berny b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5786954132,-0.0002799307,0.1737100329 C,0,0.7165086923,-0.6912868531,-0.871637242 C,0,0.7166150314,0.6921124229,-0.8708961504 H,0,3.4676140397,-0.0000185945,-0.4818841005 H,0,0.3885124024,-1.3453566005,-1.6679075841 H,0,0.3886665963,1.3471063931,-1.6664242457 H,0,2.8769378727,-0.0008660897,1.2258277802 O,0,1.7805662943,1.1439577117,-0.093773915 O,0,1.7803634578,-1.144129735,-0.0949770636 C,0,-0.785184182,-0.7064628452,1.5287595609 H,0,-0.318390783,-1.2465610241,2.348597776 C,0,-0.7850500929,0.7049713311,1.529501659 H,0,-0.3181607507,1.2441233133,2.349908685 C,0,-1.1076708523,1.3662933619,0.3587653081 H,0,-0.9701551715,2.4452520426,0.3068038083 C,0,-1.1079283791,-1.3664877439,0.357322069 H,0,-0.9706325682,-2.4454194269,0.3042332069 C,0,-2.1157156436,-0.7783269528,-0.6083531948 C,0,-2.1155221296,0.779339868,-0.6075797313 H,0,-1.9446229453,-1.1707847332,-1.6197937087 H,0,-3.1130253239,-1.139392749,-0.3216481671 H,0,-3.1127725537,1.1403737498,-0.3206282381 H,0,-1.9442244243,1.1727570842,-1.6186135451 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1045 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0936 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4205 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.301 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,14) 2.301 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0871 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.4114 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.3828 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3828 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0889 calculate D2E/DX2 analytically ! ! R18 R(14,19) 1.5146 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.5146 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.5831 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.8907 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.8899 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.5621 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.5611 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.2919 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.2469 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.951 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 107.0501 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 116.4617 calculate D2E/DX2 analytically ! ! A11 A(5,2,16) 88.5849 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 102.262 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.2484 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9509 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 107.0508 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 116.4619 calculate D2E/DX2 analytically ! ! A17 A(6,3,14) 88.5809 calculate D2E/DX2 analytically ! ! A18 A(8,3,14) 102.2628 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 105.8389 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 105.8382 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 119.762 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 120.131 calculate D2E/DX2 analytically ! ! A23 A(12,10,16) 118.541 calculate D2E/DX2 analytically ! ! A24 A(10,12,13) 119.7622 calculate D2E/DX2 analytically ! ! A25 A(10,12,14) 118.5412 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 120.1306 calculate D2E/DX2 analytically ! ! A27 A(3,14,12) 97.3167 calculate D2E/DX2 analytically ! ! A28 A(3,14,15) 99.4792 calculate D2E/DX2 analytically ! ! A29 A(3,14,19) 94.1896 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 119.0005 calculate D2E/DX2 analytically ! ! A31 A(12,14,19) 120.6698 calculate D2E/DX2 analytically ! ! A32 A(15,14,19) 115.9485 calculate D2E/DX2 analytically ! ! A33 A(2,16,10) 97.3159 calculate D2E/DX2 analytically ! ! A34 A(2,16,17) 99.4817 calculate D2E/DX2 analytically ! ! A35 A(2,16,18) 94.1916 calculate D2E/DX2 analytically ! ! A36 A(10,16,17) 119.0002 calculate D2E/DX2 analytically ! ! A37 A(10,16,18) 120.6685 calculate D2E/DX2 analytically ! ! A38 A(17,16,18) 115.9486 calculate D2E/DX2 analytically ! ! A39 A(16,18,19) 112.8252 calculate D2E/DX2 analytically ! ! A40 A(16,18,20) 110.1651 calculate D2E/DX2 analytically ! ! A41 A(16,18,21) 108.0577 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 110.9629 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.1842 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 105.3239 calculate D2E/DX2 analytically ! ! A45 A(14,19,18) 112.8253 calculate D2E/DX2 analytically ! ! A46 A(14,19,22) 108.0587 calculate D2E/DX2 analytically ! ! A47 A(14,19,23) 110.1643 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 109.1845 calculate D2E/DX2 analytically ! ! A49 A(18,19,23) 110.9628 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 105.3235 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 102.1762 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -136.1329 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -17.2669 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -102.1759 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 136.1343 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 17.2677 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0043 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -148.5305 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,14) 101.5801 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) 148.5363 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0015 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,14) -109.8879 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,6) -101.5756 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,8) 109.8896 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,14) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -10.7226 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) 141.6203 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,1) -123.794 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,10) -57.0961 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) -178.2275 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,18) 64.5752 calculate D2E/DX2 analytically ! ! D22 D(5,2,16,10) 174.1709 calculate D2E/DX2 analytically ! ! D23 D(5,2,16,17) 53.0394 calculate D2E/DX2 analytically ! ! D24 D(5,2,16,18) -64.1578 calculate D2E/DX2 analytically ! ! D25 D(9,2,16,10) 57.3776 calculate D2E/DX2 analytically ! ! D26 D(9,2,16,17) -63.7538 calculate D2E/DX2 analytically ! ! D27 D(9,2,16,18) 179.0489 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 10.7205 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) -141.6253 calculate D2E/DX2 analytically ! ! D30 D(14,3,8,1) 123.7931 calculate D2E/DX2 analytically ! ! D31 D(2,3,14,12) 57.0958 calculate D2E/DX2 analytically ! ! D32 D(2,3,14,15) 178.2272 calculate D2E/DX2 analytically ! ! D33 D(2,3,14,19) -64.5766 calculate D2E/DX2 analytically ! ! D34 D(6,3,14,12) -174.171 calculate D2E/DX2 analytically ! ! D35 D(6,3,14,15) -53.0396 calculate D2E/DX2 analytically ! ! D36 D(6,3,14,19) 64.1567 calculate D2E/DX2 analytically ! ! D37 D(8,3,14,12) -57.3784 calculate D2E/DX2 analytically ! ! D38 D(8,3,14,15) 63.753 calculate D2E/DX2 analytically ! ! D39 D(8,3,14,19) -179.0507 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,13) -0.0004 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,14) 165.755 calculate D2E/DX2 analytically ! ! D42 D(16,10,12,13) -165.7552 calculate D2E/DX2 analytically ! ! D43 D(16,10,12,14) 0.0002 calculate D2E/DX2 analytically ! ! D44 D(11,10,16,2) -99.6769 calculate D2E/DX2 analytically ! ! D45 D(11,10,16,17) 5.456 calculate D2E/DX2 analytically ! ! D46 D(11,10,16,18) 161.0112 calculate D2E/DX2 analytically ! ! D47 D(12,10,16,2) 66.0238 calculate D2E/DX2 analytically ! ! D48 D(12,10,16,17) 171.1567 calculate D2E/DX2 analytically ! ! D49 D(12,10,16,18) -33.2881 calculate D2E/DX2 analytically ! ! D50 D(10,12,14,3) -66.0252 calculate D2E/DX2 analytically ! ! D51 D(10,12,14,15) -171.1557 calculate D2E/DX2 analytically ! ! D52 D(10,12,14,19) 33.2852 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,3) 99.6762 calculate D2E/DX2 analytically ! ! D54 D(13,12,14,15) -5.4543 calculate D2E/DX2 analytically ! ! D55 D(13,12,14,19) -161.0134 calculate D2E/DX2 analytically ! ! D56 D(3,14,19,18) 69.5278 calculate D2E/DX2 analytically ! ! D57 D(3,14,19,22) -169.6595 calculate D2E/DX2 analytically ! ! D58 D(3,14,19,23) -55.087 calculate D2E/DX2 analytically ! ! D59 D(12,14,19,18) -31.536 calculate D2E/DX2 analytically ! ! D60 D(12,14,19,22) 89.2766 calculate D2E/DX2 analytically ! ! D61 D(12,14,19,23) -156.1509 calculate D2E/DX2 analytically ! ! D62 D(15,14,19,18) 172.1953 calculate D2E/DX2 analytically ! ! D63 D(15,14,19,22) -66.9921 calculate D2E/DX2 analytically ! ! D64 D(15,14,19,23) 47.5804 calculate D2E/DX2 analytically ! ! D65 D(2,16,18,19) -69.52 calculate D2E/DX2 analytically ! ! D66 D(2,16,18,20) 55.0956 calculate D2E/DX2 analytically ! ! D67 D(2,16,18,21) 169.6685 calculate D2E/DX2 analytically ! ! D68 D(10,16,18,19) 31.544 calculate D2E/DX2 analytically ! ! D69 D(10,16,18,20) 156.1596 calculate D2E/DX2 analytically ! ! D70 D(10,16,18,21) -89.2676 calculate D2E/DX2 analytically ! ! D71 D(17,16,18,19) -172.1912 calculate D2E/DX2 analytically ! ! D72 D(17,16,18,20) -47.5756 calculate D2E/DX2 analytically ! ! D73 D(17,16,18,21) 66.9973 calculate D2E/DX2 analytically ! ! D74 D(16,18,19,14) -0.0049 calculate D2E/DX2 analytically ! ! D75 D(16,18,19,22) -120.1733 calculate D2E/DX2 analytically ! ! D76 D(16,18,19,23) 124.1724 calculate D2E/DX2 analytically ! ! D77 D(20,18,19,14) -124.1834 calculate D2E/DX2 analytically ! ! D78 D(20,18,19,22) 115.6482 calculate D2E/DX2 analytically ! ! D79 D(20,18,19,23) -0.0061 calculate D2E/DX2 analytically ! ! D80 D(21,18,19,14) 120.162 calculate D2E/DX2 analytically ! ! D81 D(21,18,19,22) -0.0064 calculate D2E/DX2 analytically ! ! D82 D(21,18,19,23) -115.6607 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578695 -0.000280 0.173710 2 6 0 0.716509 -0.691287 -0.871637 3 6 0 0.716615 0.692112 -0.870896 4 1 0 3.467614 -0.000019 -0.481884 5 1 0 0.388512 -1.345357 -1.667908 6 1 0 0.388667 1.347106 -1.666424 7 1 0 2.876938 -0.000866 1.225828 8 8 0 1.780566 1.143958 -0.093774 9 8 0 1.780363 -1.144130 -0.094977 10 6 0 -0.785184 -0.706463 1.528760 11 1 0 -0.318391 -1.246561 2.348598 12 6 0 -0.785050 0.704971 1.529502 13 1 0 -0.318161 1.244123 2.349909 14 6 0 -1.107671 1.366293 0.358765 15 1 0 -0.970155 2.445252 0.306804 16 6 0 -1.107928 -1.366488 0.357322 17 1 0 -0.970633 -2.445419 0.304233 18 6 0 -2.115716 -0.778327 -0.608353 19 6 0 -2.115522 0.779340 -0.607580 20 1 0 -1.944623 -1.170785 -1.619794 21 1 0 -3.113025 -1.139393 -0.321648 22 1 0 -3.112773 1.140374 -0.320628 23 1 0 -1.944224 1.172757 -1.618614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244545 0.000000 3 C 2.244538 1.383399 0.000000 4 H 1.104527 2.863274 2.863280 0.000000 5 H 3.161912 1.081404 2.212275 3.563349 0.000000 6 H 3.161925 2.212287 1.081403 3.563397 2.692463 7 H 1.093572 3.089255 3.089250 1.806981 4.046433 8 O 1.420506 2.259516 1.392866 2.074956 3.257667 9 O 1.420535 1.392858 2.259512 2.074970 2.109941 10 C 3.694664 2.831469 3.157493 4.756894 3.464741 11 H 3.830987 3.427719 3.898055 4.888694 4.079435 12 C 3.694636 3.157481 2.831444 4.756872 3.975490 13 H 3.830947 3.898039 3.427690 4.888663 4.831940 14 C 3.935869 3.012500 2.301001 4.848374 3.701218 15 H 4.311923 3.751191 2.702900 5.127882 4.484883 16 C 3.935916 2.301045 3.012526 4.848411 2.518201 17 H 4.312015 2.702979 3.751245 5.127962 2.635669 18 C 4.822289 2.845767 3.202065 5.638735 2.777649 19 C 4.822230 3.202010 2.845689 5.638671 3.450916 20 H 5.004712 2.805580 3.333680 5.653127 2.340152 21 H 5.825688 3.894691 4.280447 6.680469 3.757074 22 H 5.825656 4.280419 3.894604 6.680418 4.500335 23 H 5.004522 3.333487 2.805382 5.652924 3.432927 6 7 8 9 10 6 H 0.000000 7 H 4.046436 0.000000 8 O 2.109949 2.062523 0.000000 9 O 3.257687 2.062535 2.288088 0.000000 10 C 3.975459 3.741761 3.555242 3.067590 0.000000 11 H 4.831919 3.608669 4.010658 3.222781 1.087077 12 C 3.464663 3.741735 3.067592 3.555201 1.411434 13 H 4.079355 3.608630 3.222774 4.010614 2.167299 14 C 2.518092 4.300934 2.931917 3.853420 2.401916 15 H 2.635517 4.650615 3.069250 4.539872 3.385365 16 C 3.701208 4.300975 3.853469 2.931936 1.382773 17 H 4.484912 4.650696 4.539949 3.069316 2.134907 18 C 3.450929 5.375431 4.375041 3.946745 2.518478 19 C 2.777494 5.375385 3.946701 4.374977 2.922560 20 H 3.433102 5.719591 4.643684 4.025084 3.387223 21 H 4.500327 6.290515 5.404892 4.898638 3.005043 22 H 3.756858 6.290516 4.898596 5.404873 3.499815 23 H 2.339885 5.719427 4.024926 4.643489 3.844581 11 12 13 14 15 11 H 0.000000 12 C 2.167295 0.000000 13 H 2.490685 1.087078 0.000000 14 C 3.377781 1.382771 2.145438 0.000000 15 H 4.268864 2.134908 2.458065 1.088927 0.000000 16 C 2.145444 2.401916 3.377784 2.732781 3.814563 17 H 2.458070 3.385363 4.268868 3.814565 4.890672 18 C 3.491873 2.922545 4.009092 2.559467 3.541367 19 C 4.009107 2.518492 3.491886 1.514629 2.218834 20 H 4.289348 3.844624 4.922976 3.324447 4.211542 21 H 3.866740 3.499700 4.541986 3.280682 4.223331 22 H 4.542113 3.005137 3.866832 2.129096 2.585960 23 H 4.922926 3.387202 4.289329 2.155761 2.505052 16 17 18 19 20 16 C 0.000000 17 H 1.088927 0.000000 18 C 1.514628 2.218834 0.000000 19 C 2.559464 3.541362 1.557667 0.000000 20 H 2.155770 2.505041 1.098320 2.203808 0.000000 21 H 2.129081 2.585978 1.098724 2.181354 1.746806 22 H 3.280758 4.223402 2.181357 1.098724 2.897216 23 H 3.324376 4.211463 2.203807 1.098321 2.343542 21 22 23 21 H 0.000000 22 H 2.279767 0.000000 23 H 2.897283 1.746803 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587428 -0.000022 0.207561 2 6 0 0.755767 -0.691671 -0.889991 3 6 0 0.755775 0.691729 -0.889927 4 1 0 3.494634 -0.000020 -0.422484 5 1 0 0.450589 -1.346153 -1.694948 6 1 0 0.450550 1.346310 -1.694783 7 1 0 2.855624 -0.000073 1.267736 8 8 0 1.797166 1.144029 -0.083079 9 8 0 1.797125 -1.144059 -0.083163 10 6 0 -0.813594 -0.705776 1.466728 11 1 0 -0.370279 -1.245441 2.299777 12 6 0 -0.813560 0.705658 1.466780 13 1 0 -0.370225 1.245244 2.299870 14 6 0 -1.102787 1.366384 0.287016 15 1 0 -0.963909 2.445327 0.238457 16 6 0 -1.102851 -1.366397 0.286908 17 1 0 -0.964040 -2.445345 0.238276 18 6 0 -2.082796 -0.778779 -0.707330 19 6 0 -2.082711 0.778888 -0.707317 20 1 0 -1.882981 -1.171720 -1.713302 21 1 0 -3.087837 -1.139774 -0.448931 22 1 0 -3.087740 1.139992 -0.449024 23 1 0 -1.882747 1.171822 -1.713262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534223 0.9990828 0.9274563 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.889530082318 -0.000042196158 0.392232865868 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.889530082318 -0.000042196158 0.392232865868 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.889530082318 -0.000042196158 0.392232865868 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.889530082318 -0.000042196158 0.392232865868 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.428192161080 -1.307068322265 -1.681840169532 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.428192161080 -1.307068322265 -1.681840169532 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.428192161080 -1.307068322265 -1.681840169532 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.428192161080 -1.307068322265 -1.681840169532 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.428207385375 1.307177821904 -1.681719034841 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.428207385375 1.307177821904 -1.681719034841 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.428207385375 1.307177821904 -1.681719034841 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.428207385375 1.307177821904 -1.681719034841 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.603901911940 -0.000037713063 -0.798379224805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.603901911940 -0.000037713063 -0.798379224805 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.851488956747 -2.543860728970 -3.202986813032 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.851488956747 -2.543860728970 -3.202986813032 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.851416704071 2.544157722406 -3.202676485253 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.851416704071 2.544157722406 -3.202676485253 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 5.396346423315 -0.000137244252 2.395673909664 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 5.396346423315 -0.000137244252 2.395673909664 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.396151768942 2.161900692208 -0.156996475253 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.396151768942 2.161900692208 -0.156996475253 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.396151768942 2.161900692208 -0.156996475253 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.396151768942 2.161900692208 -0.156996475253 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.396074455730 -2.161958561200 -0.157155609163 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.396074455730 -2.161958561200 -0.157155609163 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.396074455730 -2.161958561200 -0.157155609163 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.396074455730 -2.161958561200 -0.157155609163 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.537469761919 -1.333724012882 2.771713392013 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.537469761919 -1.333724012882 2.771713392013 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.537469761919 -1.333724012882 2.771713392013 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.537469761919 -1.333724012882 2.771713392013 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.699725084457 -2.353541575573 4.345948069515 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.699725084457 -2.353541575573 4.345948069515 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -1.537405127797 1.333500413029 2.771811889290 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -1.537405127797 1.333500413029 2.771811889290 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -1.537405127797 1.333500413029 2.771811889290 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -1.537405127797 1.333500413029 2.771811889290 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -0.699623545587 2.353170373153 4.346124111053 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -0.699623545587 2.353170373153 4.346124111053 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -2.083964927485 2.582092203868 0.542381050887 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -2.083964927485 2.582092203868 0.542381050887 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -2.083964927485 2.582092203868 0.542381050887 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -2.083964927485 2.582092203868 0.542381050887 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -1.821523842773 4.620998419430 0.450617565012 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -1.821523842773 4.620998419430 0.450617565012 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 -2.084085772374 -2.582116405052 0.542178350057 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 -2.084085772374 -2.582116405052 0.542178350057 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 -2.084085772374 -2.582116405052 0.542178350057 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 -2.084085772374 -2.582116405052 0.542178350057 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.821771972782 -4.621032575018 0.450277085038 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.821771972782 -4.621032575018 0.450277085038 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.935913249539 -1.471679881325 -1.336660361588 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -3.935913249539 -1.471679881325 -1.336660361588 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -3.935913249539 -1.471679881325 -1.336660361588 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.935913249539 -1.471679881325 -1.336660361588 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 -3.935753463027 1.471884197412 -1.336635197822 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 -3.935753463027 1.471884197412 -1.336635197822 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 -3.935753463027 1.471884197412 -1.336635197822 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 -3.935753463027 1.471884197412 -1.336635197822 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -3.558318539255 -2.214230671535 -3.237671596376 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -3.558318539255 -2.214230671535 -3.237671596376 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -5.835165467361 -2.153861446351 -0.848356624809 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -5.835165467361 -2.153861446351 -0.848356624809 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.834983105954 2.154273333328 -0.848533175868 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.834983105954 2.154273333328 -0.848533175868 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.557876195080 2.214422147205 -3.237596850817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -3.557876195080 2.214422147205 -3.237596850817 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1491846044 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\exo TS berny 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=164758057. 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) = -500.490586538 A.U. after 1 cycles NFock= 1 Conv=0.65D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.82D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.30D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -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 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85911 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 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 1.07612 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11357 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80347 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 2 2S 0.00009 0.00035 0.04865 -0.00053 0.00000 3 2PX -0.00007 -0.00026 -0.00093 -0.00014 0.00000 4 2PY 0.00042 -0.00011 0.00000 0.00000 0.00006 5 2PZ -0.00002 -0.00007 -0.00040 -0.00001 0.00000 6 3S -0.00071 -0.00268 -0.01346 0.00269 0.00001 7 3PX 0.00021 0.00079 0.00021 -0.00125 0.00000 8 3PY -0.00114 0.00030 0.00000 0.00000 0.00003 9 3PZ 0.00003 0.00011 0.00041 -0.00115 0.00000 10 4XX 0.00004 0.00014 -0.00874 0.00017 0.00000 11 4YY 0.00010 0.00036 -0.00875 0.00004 0.00000 12 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 13 4XY -0.00018 0.00005 0.00000 0.00000 0.00004 14 4XZ 0.00001 0.00005 0.00006 0.00017 0.00000 15 4YZ -0.00006 0.00002 0.00000 0.00000 0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.70069 0.70371 17 2S -0.00009 0.00028 -0.00037 0.03453 0.03568 18 2PX -0.00017 0.00019 0.00006 0.00042 0.00032 19 2PY 0.00005 -0.00014 -0.00013 -0.00028 0.00007 20 2PZ -0.00014 0.00018 0.00003 0.00052 0.00061 21 3S 0.00124 -0.00169 0.00100 -0.00723 -0.01892 22 3PX 0.00094 -0.00063 0.00084 0.00005 0.00001 23 3PY -0.00033 0.00059 0.00051 0.00056 -0.00447 24 3PZ 0.00084 -0.00060 0.00071 -0.00059 -0.00249 25 4XX -0.00007 0.00007 0.00012 -0.00637 -0.00612 26 4YY -0.00014 0.00003 -0.00003 -0.00642 -0.00591 27 4ZZ -0.00006 0.00001 -0.00006 -0.00633 -0.00608 28 4XY 0.00002 -0.00007 0.00004 -0.00009 0.00004 29 4XZ -0.00005 0.00005 0.00017 0.00020 0.00020 30 4YZ 0.00001 -0.00007 -0.00001 0.00008 0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70337 -0.70104 32 2S 0.00022 0.00020 -0.00037 0.03467 -0.03555 33 2PX 0.00024 0.00008 0.00006 0.00042 -0.00032 34 2PY 0.00012 0.00010 0.00013 0.00028 0.00007 35 2PZ 0.00021 0.00009 0.00003 0.00052 -0.00061 36 3S -0.00191 -0.00085 0.00100 -0.00731 0.01889 37 3PX -0.00113 -0.00009 0.00084 0.00005 -0.00001 38 3PY -0.00058 -0.00035 -0.00051 -0.00054 -0.00447 39 3PZ -0.00103 -0.00011 0.00071 -0.00060 0.00249 40 4XX 0.00010 0.00003 0.00012 -0.00639 0.00610 41 4YY 0.00014 -0.00005 -0.00003 -0.00644 0.00588 42 4ZZ 0.00006 -0.00002 -0.00006 -0.00636 0.00606 43 4XY 0.00005 0.00006 -0.00004 0.00009 0.00004 44 4XZ 0.00007 0.00002 0.00017 0.00020 -0.00020 45 4YZ 0.00004 0.00006 0.00001 -0.00008 0.00001 46 4 H 1S 0.00003 0.00013 -0.00010 -0.00021 0.00000 47 2S 0.00000 -0.00001 0.00276 -0.00014 0.00000 48 5 H 1S 0.00001 0.00011 0.00006 -0.00027 -0.00008 49 2S 0.00008 0.00005 0.00031 0.00162 0.00089 50 6 H 1S 0.00004 0.00011 0.00006 -0.00027 0.00008 51 2S -0.00005 0.00009 0.00031 0.00163 -0.00088 52 7 H 1S 0.00004 0.00016 -0.00017 -0.00001 0.00000 53 2S 0.00004 0.00013 0.00248 0.00023 0.00000 54 8 O 1S 0.85875 0.49800 -0.00006 -0.00003 0.00013 55 2S 0.02224 0.01298 0.00005 0.00011 0.00031 56 2PX -0.00011 -0.00005 -0.00010 0.00010 -0.00007 57 2PY -0.00077 -0.00042 0.00000 -0.00004 -0.00003 58 2PZ -0.00027 -0.00016 -0.00005 0.00003 -0.00003 59 3S 0.01151 0.00637 0.00094 -0.00007 -0.00324 60 3PX -0.00029 -0.00010 0.00058 -0.00043 0.00052 61 3PY -0.00029 -0.00027 0.00045 0.00072 0.00023 62 3PZ -0.00022 -0.00003 0.00039 0.00015 0.00001 63 4XX -0.00711 -0.00412 -0.00014 -0.00015 0.00034 64 4YY -0.00715 -0.00419 -0.00049 -0.00001 0.00036 65 4ZZ -0.00712 -0.00407 0.00005 -0.00005 0.00033 66 4XY 0.00003 0.00001 0.00025 -0.00004 0.00016 67 4XZ -0.00002 -0.00002 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0.00345 131 4XZ 0.00783 132 4YZ 0.00693 133 15 H 1S 0.53316 134 2S 0.34211 135 16 C 1S 1.99262 136 2S 0.70375 137 2PX 0.60227 138 2PY 0.72573 139 2PZ 0.69717 140 3S 0.58678 141 3PX 0.33970 142 3PY 0.24543 143 3PZ 0.24619 144 4XX -0.01606 145 4YY 0.01166 146 4ZZ -0.00554 147 4XY 0.00345 148 4XZ 0.00783 149 4YZ 0.00693 150 17 H 1S 0.53316 151 2S 0.34212 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70886 155 2PY 0.68425 156 2PZ 0.71024 157 3S 0.58576 158 3PX 0.31162 159 3PY 0.27242 160 3PZ 0.30475 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00713 165 4XZ 0.00536 166 4YZ 0.00752 167 19 C 1S 1.99218 168 2S 0.68146 169 2PX 0.70886 170 2PY 0.68425 171 2PZ 0.71024 172 3S 0.58576 173 3PX 0.31162 174 3PY 0.27243 175 3PZ 0.30475 176 4XX 0.00442 177 4YY -0.00230 178 4ZZ 0.00462 179 4XY 0.00713 180 4XZ 0.00536 181 4YZ 0.00752 182 20 H 1S 0.53342 183 2S 0.33924 184 21 H 1S 0.52925 185 2S 0.32172 186 22 H 1S 0.52925 187 2S 0.32172 188 23 H 1S 0.53342 189 2S 0.33924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653392 -0.062512 -0.062512 0.344925 0.005511 0.005511 2 C -0.062512 4.925815 0.511381 0.005053 0.363414 -0.045550 3 C -0.062512 0.511381 4.925834 0.005053 -0.045552 0.363410 4 H 0.344925 0.005053 0.005053 0.685953 0.000721 0.000721 5 H 0.005511 0.363414 -0.045552 0.000721 0.566949 -0.000242 6 H 0.005511 -0.045550 0.363410 0.000721 -0.000242 0.566947 7 H 0.370047 0.005086 0.005086 -0.067650 -0.000316 -0.000316 8 O 0.265674 -0.040897 0.232649 -0.050471 0.002095 -0.034864 9 O 0.265666 0.232652 -0.040896 -0.050469 -0.034866 0.002095 10 C 0.002094 -0.014277 -0.027140 0.000173 -0.000241 0.001155 11 H 0.000109 0.000046 0.000247 0.000002 -0.000105 0.000012 12 C 0.002094 -0.027139 -0.014279 0.000173 0.001155 -0.000242 13 H 0.000109 0.000247 0.000046 0.000002 0.000012 -0.000105 14 C 0.001062 -0.005101 0.108685 -0.000104 0.001566 -0.025387 15 H -0.000074 0.000945 -0.008927 0.000000 -0.000045 0.000007 16 C 0.001062 0.108683 -0.005098 -0.000104 -0.025383 0.001566 17 H -0.000074 -0.008925 0.000944 0.000000 0.000007 -0.000045 18 C 0.000003 -0.016330 -0.008677 0.000003 -0.002065 0.000177 19 C 0.000003 -0.008677 -0.016332 0.000003 0.000177 -0.002067 20 H -0.000011 -0.005287 0.000464 0.000001 0.007910 -0.000510 21 H 0.000000 0.002106 0.000388 0.000000 -0.000275 0.000014 22 H 0.000000 0.000388 0.002107 0.000000 0.000014 -0.000275 23 H -0.000011 0.000464 -0.005290 0.000001 -0.000511 0.007914 7 8 9 10 11 12 1 C 0.370047 0.265674 0.265666 0.002094 0.000109 0.002094 2 C 0.005086 -0.040897 0.232652 -0.014277 0.000046 -0.027139 3 C 0.005086 0.232649 -0.040896 -0.027140 0.000247 -0.014279 4 H -0.067650 -0.050471 -0.050469 0.000173 0.000002 0.000173 5 H -0.000316 0.002095 -0.034866 -0.000241 -0.000105 0.001155 6 H -0.000316 -0.034864 0.002095 0.001155 0.000012 -0.000242 7 H 0.603083 -0.034083 -0.034082 -0.000027 0.000088 -0.000027 8 O -0.034083 8.198868 -0.046017 0.002495 -0.000013 0.001624 9 O -0.034082 -0.046017 8.198876 0.001624 0.000455 0.002495 10 C -0.000027 0.002495 0.001624 4.863748 0.366954 0.513841 11 H 0.000088 -0.000013 0.000455 0.366954 0.612034 -0.050070 12 C -0.000027 0.001624 0.002495 0.513841 -0.050070 4.863736 13 H 0.000088 0.000455 -0.000013 -0.050071 -0.007056 0.366954 14 C 0.000223 -0.020448 -0.000063 -0.040452 0.005863 0.567562 15 H 0.000003 0.000695 -0.000014 0.007059 -0.000146 -0.038390 16 C 0.000223 -0.000063 -0.020447 0.567556 -0.049075 -0.040454 17 H 0.000003 -0.000014 0.000694 -0.038391 -0.007911 0.007059 18 C -0.000003 0.000172 0.000367 -0.024796 0.005622 -0.030116 19 C -0.000003 0.000367 0.000172 -0.030118 -0.000116 -0.024796 20 H -0.000001 -0.000004 0.000142 0.003490 -0.000185 0.000899 21 H 0.000000 -0.000001 -0.000024 -0.005807 -0.000064 0.001827 22 H 0.000000 -0.000024 -0.000001 0.001827 -0.000002 -0.005805 23 H -0.000001 0.000142 -0.000004 0.000899 0.000016 0.003489 13 14 15 16 17 18 1 C 0.000109 0.001062 -0.000074 0.001062 -0.000074 0.000003 2 C 0.000247 -0.005101 0.000945 0.108683 -0.008925 -0.016330 3 C 0.000046 0.108685 -0.008927 -0.005098 0.000944 -0.008677 4 H 0.000002 -0.000104 0.000000 -0.000104 0.000000 0.000003 5 H 0.000012 0.001566 -0.000045 -0.025383 0.000007 -0.002065 6 H -0.000105 -0.025387 0.000007 0.001566 -0.000045 0.000177 7 H 0.000088 0.000223 0.000003 0.000223 0.000003 -0.000003 8 O 0.000455 -0.020448 0.000695 -0.000063 -0.000014 0.000172 9 O -0.000013 -0.000063 -0.000014 -0.020447 0.000694 0.000367 10 C -0.050071 -0.040452 0.007059 0.567556 -0.038391 -0.024796 11 H -0.007056 0.005863 -0.000146 -0.049075 -0.007911 0.005622 12 C 0.366954 0.567562 -0.038390 -0.040454 0.007059 -0.030116 13 H 0.612035 -0.049076 -0.007911 0.005863 -0.000146 -0.000116 14 C -0.049076 4.996748 0.361727 -0.023076 0.000197 -0.035091 15 H -0.007911 0.361727 0.610156 0.000197 -0.000003 0.005215 16 C 0.005863 -0.023076 0.000197 4.996744 0.361728 0.371238 17 H -0.000146 0.000197 -0.000003 0.361728 0.610157 -0.053191 18 C -0.000116 -0.035091 0.005215 0.371238 -0.053191 5.075077 19 C 0.005622 0.371240 -0.053191 -0.035091 0.005215 0.329148 20 H 0.000016 0.001629 -0.000165 -0.037707 -0.001212 0.356912 21 H -0.000002 0.002205 -0.000109 -0.034291 -0.000542 0.368641 22 H -0.000064 -0.034288 -0.000543 0.002206 -0.000109 -0.035153 23 H -0.000185 -0.037711 -0.001211 0.001629 -0.000165 -0.028744 19 20 21 22 23 1 C 0.000003 -0.000011 0.000000 0.000000 -0.000011 2 C -0.008677 -0.005287 0.002106 0.000388 0.000464 3 C -0.016332 0.000464 0.000388 0.002107 -0.005290 4 H 0.000003 0.000001 0.000000 0.000000 0.000001 5 H 0.000177 0.007910 -0.000275 0.000014 -0.000511 6 H -0.002067 -0.000510 0.000014 -0.000275 0.007914 7 H -0.000003 -0.000001 0.000000 0.000000 -0.000001 8 O 0.000367 -0.000004 -0.000001 -0.000024 0.000142 9 O 0.000172 0.000142 -0.000024 -0.000001 -0.000004 10 C -0.030118 0.003490 -0.005807 0.001827 0.000899 11 H -0.000116 -0.000185 -0.000064 -0.000002 0.000016 12 C -0.024796 0.000899 0.001827 -0.005805 0.003489 13 H 0.005622 0.000016 -0.000002 -0.000064 -0.000185 14 C 0.371240 0.001629 0.002205 -0.034288 -0.037711 15 H -0.053191 -0.000165 -0.000109 -0.000543 -0.001211 16 C -0.035091 -0.037707 -0.034291 0.002206 0.001629 17 H 0.005215 -0.001212 -0.000542 -0.000109 -0.000165 18 C 0.329148 0.356912 0.368641 -0.035153 -0.028744 19 C 5.075085 -0.028744 -0.035154 0.368640 0.356910 20 H -0.028744 0.625243 -0.043449 0.004711 -0.011487 21 H -0.035154 -0.043449 0.601475 -0.010679 0.004711 22 H 0.368640 0.004711 -0.010679 0.601474 -0.043450 23 H 0.356910 -0.011487 0.004711 -0.043450 0.625252 Mulliken charges: 1 1 C 0.207929 2 C 0.078414 3 C 0.078409 4 H 0.126015 5 H 0.160069 6 H 0.160072 7 H 0.152577 8 O -0.478337 9 O -0.478342 10 C -0.101595 11 H 0.123298 12 C -0.101592 13 H 0.123298 14 C -0.147908 15 H 0.124725 16 C -0.147907 17 H 0.124723 18 C -0.278293 19 C -0.278294 20 H 0.127346 21 H 0.149027 22 H 0.149025 23 H 0.127343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486520 2 C 0.238483 3 C 0.238481 8 O -0.478337 9 O -0.478342 10 C 0.021702 12 C 0.021706 14 C -0.023183 16 C -0.023184 18 C -0.001920 19 C -0.001925 APT charges: 1 1 C 0.812943 2 C 0.311538 3 C 0.311549 4 H -0.128397 5 H 0.010277 6 H 0.010284 7 H -0.052748 8 O -0.647140 9 O -0.647118 10 C -0.068055 11 H 0.007986 12 C -0.068045 13 H 0.007986 14 C 0.096350 15 H -0.023346 16 C 0.096369 17 H -0.023349 18 C 0.094287 19 C 0.094291 20 H -0.045912 21 H -0.051919 22 H -0.051917 23 H -0.045915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.631798 2 C 0.321816 3 C 0.321833 8 O -0.647140 9 O -0.647118 10 C -0.060069 12 C -0.060059 14 C 0.073004 16 C 0.073020 18 C -0.003544 19 C -0.003541 Electronic spatial extent (au): = 1485.1377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5577 YY= -66.3031 ZZ= -62.1438 XY= -0.0001 XZ= 2.8245 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3015 ZZ= 1.8577 XY= -0.0001 XZ= 2.8245 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7681 YYY= 0.0006 ZZZ= -0.9049 XYY= -4.0791 XXY= -0.0004 XXZ= 0.4506 XZZ= 11.0208 YZZ= -0.0006 YYZ= -2.8065 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8671 YYYY= -453.5188 ZZZZ= -374.8215 XXXY= -0.0023 XXXZ= 18.8561 YYYX= 0.0010 YYYZ= -0.0004 ZZZX= 10.3967 ZZZY= 0.0014 XXYY= -281.2150 XXZZ= -255.2215 YYZZ= -134.5003 XXYZ= -0.0005 YYXZ= 1.1869 ZZXY= -0.0001 N-N= 6.491491846044D+02 E-N=-2.463406137442D+03 KE= 4.958692772797D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026215 2 O -19.168144 29.026404 3 O -10.286020 15.888300 4 O -10.237380 15.880866 5 O -10.236772 15.892191 6 O -10.185784 15.881677 7 O -10.185614 15.887772 8 O -10.184998 15.891292 9 O -10.184982 15.885123 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102111 2.290469 13 O -1.006404 2.783784 14 O -0.830583 1.393776 15 O -0.761101 1.732922 16 O -0.735992 1.473512 17 O -0.729959 1.511907 18 O -0.641461 1.871419 19 O -0.607851 1.696694 20 O -0.606735 1.505192 21 O -0.585295 1.405903 22 O -0.528809 1.344192 23 O -0.500667 1.235630 24 O -0.494693 0.988552 25 O -0.470843 1.372464 26 O -0.453095 1.129761 27 O -0.451443 1.558038 28 O -0.439882 1.455796 29 O -0.408474 1.373779 30 O -0.397518 1.222879 31 O -0.388483 1.335212 32 O -0.379531 1.738051 33 O -0.362681 1.577067 34 O -0.351208 2.030622 35 O -0.345828 1.372141 36 O -0.328503 2.080131 37 O -0.322522 1.474643 38 O -0.317247 1.376120 39 O -0.274648 1.485699 40 O -0.196482 1.364472 41 O -0.190516 1.731272 42 V -0.004619 1.485935 43 V 0.015432 1.609494 44 V 0.081001 0.915249 45 V 0.109309 1.687716 46 V 0.112676 1.183786 47 V 0.119648 0.934076 48 V 0.130579 1.027798 49 V 0.133834 1.168577 50 V 0.145662 1.769702 51 V 0.154505 1.476254 52 V 0.169647 1.340503 53 V 0.171653 1.165917 54 V 0.175191 1.480731 55 V 0.180018 1.673943 56 V 0.197234 1.280010 57 V 0.202998 1.210208 58 V 0.212509 2.247465 59 V 0.242898 1.377322 60 V 0.243185 1.426402 61 V 0.247892 1.298373 62 V 0.305768 1.659866 63 V 0.317429 1.461580 64 V 0.328670 1.784375 65 V 0.375846 2.420565 66 V 0.435524 1.974863 67 V 0.470779 1.836074 68 V 0.482678 1.849508 69 V 0.487316 1.723775 70 V 0.505736 1.943572 71 V 0.530408 2.089223 72 V 0.534095 2.108645 73 V 0.546821 2.682748 74 V 0.570173 2.010600 75 V 0.573647 2.105110 76 V 0.582504 1.892913 77 V 0.582921 2.333232 78 V 0.605967 2.037513 79 V 0.626449 1.941508 80 V 0.646684 2.544753 81 V 0.651715 2.585746 82 V 0.680284 2.396479 83 V 0.691769 2.207455 84 V 0.725478 2.419985 85 V 0.738150 2.502933 86 V 0.747112 2.102210 87 V 0.763059 2.595425 88 V 0.804860 2.689970 89 V 0.813034 2.493394 90 V 0.824736 2.636198 91 V 0.835675 2.550317 92 V 0.847815 2.543811 93 V 0.849115 2.717500 94 V 0.859112 2.467534 95 V 0.866605 2.758932 96 V 0.882297 2.477123 97 V 0.888054 2.763391 98 V 0.891083 2.716568 99 V 0.897250 2.421033 100 V 0.904016 2.640441 101 V 0.919501 2.645889 102 V 0.950550 2.581707 103 V 0.962275 2.723181 104 V 0.973369 2.502685 105 V 0.985603 2.701653 106 V 1.011361 2.626974 107 V 1.053442 2.444083 108 V 1.076117 2.863426 109 V 1.120441 2.670308 110 V 1.129671 2.448792 111 V 1.140317 2.491331 112 V 1.148108 2.912310 113 V 1.199620 2.731700 114 V 1.202989 2.409977 115 V 1.251519 2.443002 116 V 1.289984 2.614695 117 V 1.314332 3.088232 118 V 1.329332 2.513789 119 V 1.399919 2.550916 120 V 1.415030 2.593796 121 V 1.441402 2.613816 122 V 1.462979 2.614757 123 V 1.486733 2.665675 124 V 1.533143 2.751289 125 V 1.563862 2.815579 126 V 1.584148 2.784675 127 V 1.629006 2.826458 128 V 1.644023 2.794669 129 V 1.679858 2.875101 130 V 1.732423 2.883876 131 V 1.746841 2.873343 132 V 1.759803 3.108721 133 V 1.792159 3.008145 134 V 1.857994 3.081146 135 V 1.870895 3.167638 136 V 1.893817 3.375200 137 V 1.898637 3.266030 138 V 1.944176 3.272836 139 V 1.961286 3.454014 140 V 1.963130 3.439901 141 V 1.988868 3.731250 142 V 2.013152 3.677600 143 V 2.015461 3.676409 144 V 2.023243 3.500484 145 V 2.059252 3.569065 146 V 2.077819 3.498377 147 V 2.098828 3.469780 148 V 2.113568 3.535469 149 V 2.181234 3.674423 150 V 2.183734 3.631583 151 V 2.237842 3.551381 152 V 2.261894 3.625859 153 V 2.278218 3.580908 154 V 2.279629 3.533981 155 V 2.316287 3.724497 156 V 2.318616 3.591506 157 V 2.372399 3.754122 158 V 2.414592 3.847201 159 V 2.448602 3.809391 160 V 2.459895 3.794918 161 V 2.464063 3.874420 162 V 2.482327 3.840163 163 V 2.510895 4.035294 164 V 2.550412 3.953392 165 V 2.590774 4.382832 166 V 2.633658 4.414823 167 V 2.648749 4.252937 168 V 2.674127 4.230538 169 V 2.691907 4.389540 170 V 2.701508 4.314833 171 V 2.754755 4.306817 172 V 2.767603 4.287622 173 V 2.803469 4.638540 174 V 2.888683 4.501856 175 V 2.896739 4.660077 176 V 2.943394 4.756896 177 V 3.132758 4.935421 178 V 3.137584 4.878538 179 V 4.011888 10.923909 180 V 4.124319 10.774054 181 V 4.127735 10.127349 182 V 4.223123 10.317899 183 V 4.288357 10.231837 184 V 4.360767 10.435642 185 V 4.379920 10.329827 186 V 4.448627 10.394572 187 V 4.509003 10.502703 188 V 4.603264 10.567496 189 V 4.870966 11.529715 Total kinetic energy from orbitals= 4.958692772797D+02 Exact polarizability: 113.354 0.000 96.187 -1.769 0.000 95.221 Approx polarizability: 162.473 0.002 176.000 -16.889 0.000 166.128 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 --- -520.9400 -6.4087 -4.6601 -4.5616 -0.0008 -0.0005 Low frequencies --- -0.0004 65.8897 111.1145 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1842066 6.7619004 5.4547051 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 -- -520.9400 65.8792 111.1138 Red. masses -- 7.0576 3.4207 2.2871 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2877 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 2 6 0.28 0.10 -0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 3 6 0.28 -0.10 -0.23 0.03 0.08 0.07 0.00 0.00 -0.06 4 1 0.01 0.00 -0.01 0.00 -0.03 0.00 0.13 0.00 0.62 5 1 -0.21 -0.16 0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 6 1 -0.21 0.16 0.19 0.08 0.19 0.14 0.00 0.00 -0.06 7 1 0.03 0.00 0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 8 8 0.01 0.00 0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 9 8 0.01 0.00 0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 10 6 -0.01 -0.06 -0.03 0.08 0.09 0.01 0.07 0.00 -0.02 11 1 0.20 0.00 -0.10 0.16 0.15 0.02 0.11 0.00 -0.04 12 6 -0.01 0.06 -0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 13 1 0.20 0.00 -0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 14 6 -0.28 0.09 0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 15 1 -0.13 0.06 0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 16 6 -0.28 -0.09 0.21 0.12 0.04 0.03 0.03 0.00 -0.01 17 1 -0.13 -0.06 0.10 0.21 0.05 0.05 0.03 0.00 -0.02 18 6 0.00 0.00 0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 19 6 0.00 0.00 0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 20 1 0.11 -0.01 0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 21 1 -0.06 0.02 -0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 22 1 -0.06 -0.02 -0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 23 1 0.11 0.01 0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 4 5 6 A A A Frequencies -- 131.8504 162.6289 167.6362 Red. masses -- 4.4024 2.6029 4.6587 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 2 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 3 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 4 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 5 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 6 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 7 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 8 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 9 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 10 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 11 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 12 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 13 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 14 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 15 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 16 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 17 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 18 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 19 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 20 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 21 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 22 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 23 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 7 8 9 A A A Frequencies -- 232.5634 264.5701 391.1474 Red. masses -- 4.1726 4.1080 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 2 6 -0.08 0.18 -0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 3 6 0.08 0.18 0.03 0.08 0.01 0.07 -0.11 0.00 0.17 4 1 0.00 -0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 5 1 -0.15 0.25 -0.05 0.13 0.03 0.02 -0.16 0.03 0.17 6 1 0.15 0.25 0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 7 1 0.00 -0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 8 8 0.20 0.05 -0.04 0.16 0.00 0.00 0.05 0.01 -0.04 9 8 -0.20 0.05 0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 10 6 -0.05 0.01 0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 11 1 -0.08 0.02 0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 12 6 0.05 0.01 -0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 13 1 0.08 0.02 -0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 14 6 0.07 -0.06 -0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 15 1 0.01 -0.05 -0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 16 6 -0.07 -0.06 0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 17 1 -0.01 -0.05 0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 18 6 0.05 -0.12 -0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 19 6 -0.05 -0.12 0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 20 1 0.28 -0.05 -0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 21 1 0.02 -0.21 -0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 22 1 -0.02 -0.21 0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 23 1 -0.28 -0.05 0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 10 11 12 A A A Frequencies -- 527.5273 549.2881 582.5749 Red. masses -- 3.2830 5.4809 3.8356 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0237 0.0082 1.1340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 2 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 3 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 4 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 5 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 6 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 7 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 8 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 9 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 10 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.02 11 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 12 6 -0.23 0.03 0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 13 1 -0.52 0.08 0.21 0.04 0.02 0.31 -0.28 0.00 0.09 14 6 0.09 -0.02 -0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 15 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 16 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 17 1 0.04 0.00 -0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 18 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 19 6 0.01 0.02 0.01 0.16 -0.21 0.14 0.03 0.01 0.00 20 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 21 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 22 1 0.07 0.03 0.20 0.17 -0.13 0.06 0.06 0.02 0.16 23 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 13 14 15 A A A Frequencies -- 597.3798 700.9967 744.6286 Red. masses -- 5.4916 1.1696 6.5800 Frc consts -- 1.1547 0.3386 2.1496 IR Inten -- 2.4053 19.8461 1.5310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 -0.07 2 6 -0.06 0.02 0.08 -0.01 -0.02 -0.02 0.11 -0.03 0.07 3 6 -0.06 -0.02 0.08 -0.01 0.02 -0.02 0.11 0.03 0.07 4 1 0.00 0.00 0.01 0.03 0.00 0.02 -0.38 0.00 -0.27 5 1 -0.20 0.01 0.15 0.25 0.06 -0.20 -0.01 0.27 -0.12 6 1 -0.20 -0.01 0.15 0.25 -0.06 -0.20 -0.01 -0.27 -0.12 7 1 -0.02 0.00 0.00 0.01 0.00 0.01 -0.08 0.00 -0.12 8 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 0.39 -0.01 9 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 -0.39 -0.01 10 6 -0.08 -0.03 -0.22 0.05 0.01 -0.01 0.03 0.00 -0.01 11 1 -0.04 0.22 -0.08 -0.37 -0.04 0.18 -0.20 -0.05 0.09 12 6 -0.08 0.03 -0.22 0.05 -0.01 -0.01 0.03 0.00 -0.01 13 1 -0.04 -0.22 -0.08 -0.37 0.04 0.18 -0.20 0.05 0.09 14 6 0.02 0.32 -0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 15 1 0.08 0.31 0.01 -0.40 0.10 0.21 -0.17 0.02 0.07 16 6 0.02 -0.32 -0.01 -0.01 -0.04 0.01 0.00 0.01 0.00 17 1 0.08 -0.31 0.01 -0.40 -0.10 0.21 -0.17 -0.02 0.07 18 6 0.13 -0.05 0.14 0.00 0.01 0.00 0.00 0.01 -0.01 19 6 0.13 0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 20 1 -0.08 0.04 0.05 0.00 0.02 0.00 -0.06 -0.02 -0.01 21 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 22 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 23 1 -0.08 -0.04 0.05 0.00 -0.02 0.00 -0.06 0.02 -0.01 16 17 18 A A A Frequencies -- 781.2003 817.5882 818.3786 Red. masses -- 1.1467 1.6033 1.5532 Frc consts -- 0.4123 0.6314 0.6129 IR Inten -- 15.4365 0.9404 26.6265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 -0.01 -0.02 0.00 0.02 0.04 0.01 -0.12 -0.07 -0.03 3 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 0.12 -0.07 0.03 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 5 1 0.38 0.18 -0.33 -0.01 0.02 0.04 0.40 0.20 -0.48 6 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 -0.40 0.20 0.48 7 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 8 8 0.00 0.01 0.00 -0.03 -0.04 -0.02 -0.01 0.03 -0.01 9 8 0.00 -0.01 0.00 0.03 -0.04 0.02 0.01 0.03 0.01 10 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 0.01 0.00 0.03 11 1 0.27 0.08 -0.09 0.28 0.01 -0.07 0.13 0.05 0.00 12 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 -0.01 0.00 -0.03 13 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 -0.13 0.05 0.00 14 6 -0.01 0.04 0.01 0.03 0.06 -0.02 0.01 0.00 -0.01 15 1 0.12 0.02 -0.03 -0.49 0.14 0.29 0.02 0.00 -0.02 16 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 -0.01 0.00 0.01 17 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 -0.02 0.00 0.02 18 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 -0.01 19 6 -0.02 0.02 0.03 0.06 -0.02 0.00 0.04 0.00 0.01 20 1 0.19 0.10 0.02 0.10 -0.02 0.04 0.06 0.02 0.00 21 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 -0.07 0.02 -0.11 22 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 0.07 0.02 0.11 23 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 -0.06 0.02 0.00 19 20 21 A A A Frequencies -- 837.5963 849.3866 866.8334 Red. masses -- 1.9910 1.6199 3.8475 Frc consts -- 0.8230 0.6886 1.7033 IR Inten -- 0.6360 1.7946 11.9654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.20 0.09 3 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.20 -0.09 4 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 0.00 5 1 0.10 0.06 -0.09 -0.17 -0.10 0.15 0.31 0.38 -0.16 6 1 0.10 -0.06 -0.09 -0.17 0.10 0.15 -0.31 0.38 0.16 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 10 6 0.02 -0.01 0.06 0.04 -0.01 0.01 0.04 0.01 -0.03 11 1 0.09 0.02 0.05 -0.26 0.01 0.19 -0.14 -0.01 0.05 12 6 0.02 0.01 0.06 0.04 0.01 0.01 -0.04 0.01 0.03 13 1 0.09 -0.02 0.05 -0.26 -0.01 0.19 0.14 -0.01 -0.05 14 6 0.01 0.07 0.05 0.06 0.06 0.01 0.01 -0.03 0.00 15 1 0.17 0.06 0.12 0.23 0.04 0.00 0.21 -0.06 -0.11 16 6 0.01 -0.07 0.05 0.06 -0.06 0.01 -0.01 -0.03 0.00 17 1 0.17 -0.06 0.12 0.23 -0.04 0.00 -0.21 -0.06 0.11 18 6 -0.02 -0.12 -0.13 -0.11 -0.08 -0.02 0.01 0.00 -0.01 19 6 -0.02 0.12 -0.13 -0.11 0.08 -0.02 -0.01 0.00 0.01 20 1 -0.34 -0.41 -0.08 0.18 0.16 -0.06 -0.02 0.00 -0.01 21 1 -0.04 0.18 0.22 -0.09 -0.31 -0.29 0.02 0.01 0.04 22 1 -0.04 -0.18 0.22 -0.09 0.31 -0.29 -0.02 0.01 -0.04 23 1 -0.34 0.41 -0.08 0.18 -0.16 -0.06 0.02 0.00 0.01 22 23 24 A A A Frequencies -- 925.8655 961.4590 961.7362 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1785 0.7973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 2 6 0.02 0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 3 6 -0.02 0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 4 1 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.02 0.00 5 1 -0.05 -0.03 0.06 -0.09 -0.16 0.12 -0.03 -0.01 -0.01 6 1 0.05 -0.03 -0.06 -0.09 0.16 0.12 0.03 0.00 0.01 7 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 8 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 9 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 10 6 0.02 0.04 0.05 -0.06 0.02 0.01 0.12 -0.04 0.03 11 1 -0.10 0.23 0.24 0.31 0.09 -0.14 -0.53 -0.12 0.32 12 6 -0.02 0.04 -0.05 -0.05 -0.02 0.01 -0.12 -0.04 -0.03 13 1 0.10 0.23 -0.24 0.31 -0.09 -0.14 0.53 -0.12 -0.32 14 6 -0.08 -0.13 -0.03 0.08 0.00 -0.01 0.02 0.10 0.00 15 1 -0.26 -0.11 -0.08 -0.40 0.08 0.35 -0.05 0.11 0.11 16 6 0.08 -0.13 0.03 0.08 0.00 -0.01 -0.01 0.10 0.00 17 1 0.26 -0.11 0.08 -0.40 -0.08 0.35 0.04 0.11 -0.11 18 6 -0.10 0.04 -0.11 -0.02 -0.03 -0.01 -0.07 -0.04 -0.01 19 6 0.10 0.04 0.11 -0.02 0.04 -0.01 0.07 -0.04 0.01 20 1 -0.21 0.25 -0.21 0.01 0.03 -0.03 0.09 -0.06 0.03 21 1 -0.16 0.21 -0.12 0.02 -0.15 -0.01 -0.08 -0.07 -0.11 22 1 0.16 0.21 0.12 0.02 0.15 -0.01 0.08 -0.07 0.11 23 1 0.21 0.25 0.21 0.01 -0.03 -0.03 -0.09 -0.06 -0.03 25 26 27 A A A Frequencies -- 972.1212 1008.1368 1016.8833 Red. masses -- 3.5431 1.7772 5.8224 Frc consts -- 1.9728 1.0642 3.5473 IR Inten -- 62.0196 6.3566 2.3058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 2 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 3 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 4 1 0.00 0.24 0.00 0.00 0.01 0.00 0.42 0.00 0.20 5 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 6 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 7 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 8 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 9 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 10 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 11 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 12 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 13 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 14 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 15 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 16 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 17 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 18 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 19 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 20 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 21 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 22 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 23 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 28 29 30 A A A Frequencies -- 1024.9449 1051.8565 1072.3442 Red. masses -- 2.8538 2.0157 1.8902 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6115 5.3951 82.5853 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.00 0.01 0.00 0.13 0.00 0.01 2 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.06 0.10 0.05 3 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 4 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.11 5 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 6 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 7 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 8 8 0.01 0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 9 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 10 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 -0.01 -0.03 0.01 11 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 12 6 0.01 0.12 0.13 0.04 0.02 0.05 -0.01 0.03 0.01 13 1 0.17 0.11 0.07 0.06 0.02 0.04 0.03 0.10 -0.05 14 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 15 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 -0.13 0.02 0.06 16 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 17 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 -0.13 -0.02 0.06 18 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 19 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 20 1 -0.18 0.30 -0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 21 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 22 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 0.05 0.14 0.04 23 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 31 32 33 A A A Frequencies -- 1080.2072 1111.3722 1163.9661 Red. masses -- 3.0196 1.7462 1.5057 Frc consts -- 2.0759 1.2707 1.2019 IR Inten -- 1.4135 4.7899 9.4422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 2 6 0.13 0.00 0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 3 6 -0.13 0.00 -0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 4 1 0.00 -0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 5 1 0.60 0.07 -0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 6 1 -0.60 0.07 0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 7 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 8 8 0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 9 8 -0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 10 6 0.01 0.00 0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 11 1 0.02 0.02 0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 12 6 -0.01 0.00 -0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 13 1 -0.02 0.02 -0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 14 6 0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 15 1 0.02 0.01 0.02 0.19 -0.02 0.24 0.01 0.00 0.05 16 6 -0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 17 1 -0.02 0.01 -0.02 0.19 0.02 0.24 0.01 0.00 0.05 18 6 0.00 0.00 -0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 19 6 0.00 0.00 0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 20 1 -0.03 -0.03 -0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 21 1 0.01 0.03 0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 22 1 -0.01 0.03 -0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 23 1 0.03 -0.03 0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 34 35 36 A A A Frequencies -- 1187.6595 1191.3289 1198.8523 Red. masses -- 1.1790 1.1627 1.9779 Frc consts -- 0.9799 0.9723 1.6749 IR Inten -- 65.2904 0.0072 235.6781 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.06 2 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.06 3 6 0.03 0.01 0.02 0.00 0.00 0.00 0.06 0.04 0.06 4 1 -0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 -0.05 5 1 0.03 -0.06 0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 6 1 0.03 0.06 0.07 0.03 0.00 -0.01 0.37 0.35 0.20 7 1 0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 0.04 8 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 9 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 10 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 -0.01 11 1 0.06 0.37 0.22 0.06 0.36 0.21 -0.03 -0.21 -0.13 12 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 13 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.13 14 6 0.00 0.00 -0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 15 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 16 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 17 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 18 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 19 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 0.14 -0.28 0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 21 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 22 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 23 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 37 38 39 A A A Frequencies -- 1212.5663 1233.9238 1290.5930 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3207 4.8118 3.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 3 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.01 4 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 5 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 6 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 7 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 9 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 11 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 12 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 13 1 0.00 0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 14 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 15 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 -0.01 0.01 16 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 17 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 19 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 20 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.42 0.14 21 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 22 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 23 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 40 41 42 A A A Frequencies -- 1305.0091 1324.0173 1370.2914 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8580 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 3 6 0.06 0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 4 1 0.00 0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.36 -0.46 0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 6 1 -0.36 -0.46 -0.22 0.14 0.07 0.02 0.01 0.00 0.00 7 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 8 0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 11 1 0.00 0.01 0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 12 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 13 1 0.00 0.01 -0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 14 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 15 1 0.00 0.00 -0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 16 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 17 1 0.00 0.00 0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 18 6 0.00 0.00 0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 19 6 0.00 0.00 -0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 20 1 0.00 0.07 -0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 21 1 0.02 -0.06 0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 22 1 -0.02 -0.06 -0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 23 1 0.00 0.07 0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 43 44 45 A A A Frequencies -- 1405.1427 1459.6422 1461.2538 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6900 3.5774 IR Inten -- 2.7881 5.4395 58.7489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 2 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 3 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 4 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 5 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 6 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 7 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 8 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 9 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 10 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 11 1 0.06 0.40 0.25 0.00 0.01 0.01 -0.01 0.12 0.08 12 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 13 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 14 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.05 15 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 16 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.06 0.06 0.05 17 1 0.15 0.05 0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 18 6 0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 19 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 20 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 21 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 22 1 0.06 0.18 0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 23 1 0.11 0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 46 47 48 A A A Frequencies -- 1483.5675 1518.1603 1539.0054 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7020 0.8048 9.8827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 3 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 4 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 0.03 5 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 0.07 -0.03 0.05 6 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 0.07 0.03 0.05 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 0.04 0.02 11 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 12 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 -0.04 0.02 13 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 14 6 0.06 0.00 0.13 0.00 -0.01 0.01 -0.01 0.01 -0.02 15 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 0.02 0.01 0.01 16 6 0.06 0.00 0.13 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 17 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 0.02 -0.01 0.01 18 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 0.04 0.04 0.04 19 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 0.04 -0.04 0.04 20 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 -0.44 -0.23 0.02 21 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 -0.25 -0.42 22 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 0.25 -0.42 23 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 -0.44 0.23 0.02 49 50 51 A A A Frequencies -- 1568.9764 1573.4749 1613.1458 Red. masses -- 2.6971 1.2339 3.8025 Frc consts -- 3.9119 1.7999 5.8299 IR Inten -- 18.6310 1.2077 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 0.00 0.00 3 6 0.00 -0.13 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 4 1 0.23 0.00 0.35 0.38 0.00 0.57 0.00 0.00 0.00 5 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 6 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 7 1 0.38 0.00 -0.12 0.66 0.00 -0.19 0.00 0.00 0.00 8 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.19 0.09 0.00 -0.05 -0.02 0.07 0.12 0.21 11 1 -0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 12 6 0.02 -0.19 0.09 0.00 0.05 -0.02 -0.07 0.12 -0.21 13 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 14 6 -0.03 0.08 -0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 15 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 16 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 17 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 18 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 0.03 19 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 20 1 0.31 0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 21 1 0.06 0.04 0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 22 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 23 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 52 53 54 A A A Frequencies -- 2966.7222 3016.5002 3032.3277 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.7039 36.2138 76.5049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 19 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 20 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.42 21 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 22 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 23 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.16 0.42 55 56 57 A A A Frequencies -- 3033.4184 3058.2835 3111.4464 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2503 IR Inten -- 3.7233 54.7746 40.9704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.04 -0.01 -0.05 -0.04 0.00 0.05 0.00 0.00 0.00 19 6 -0.04 -0.01 0.05 -0.04 0.00 0.05 0.00 0.00 0.00 20 1 -0.11 0.21 0.54 0.10 -0.19 -0.49 0.00 0.00 0.00 21 1 -0.36 -0.13 0.08 0.42 0.15 -0.10 0.00 0.00 0.00 22 1 0.36 -0.13 -0.09 0.42 -0.15 -0.10 0.00 0.00 0.00 23 1 0.11 0.20 -0.54 0.10 0.19 -0.49 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3513 3163.3286 3182.8049 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0084 2.4059 29.6831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 11 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 0.26 -0.31 0.49 12 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 13 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 -0.26 -0.31 -0.49 14 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 15 1 0.09 0.62 -0.03 0.09 0.66 -0.03 -0.04 -0.31 0.02 16 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 17 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 0.04 -0.31 -0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 21 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3198.6376 3240.2293 3259.6116 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2849 0.3586 8.2283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 6 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.20 -0.44 0.51 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.886881806.398101945.90435 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 -0.00001 Z -0.02684 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99908 0.92746 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.1 (Joules/Mol) 121.38770 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 159.87 189.70 233.99 241.19 (Kelvin) 334.61 380.66 562.77 758.99 790.30 838.19 859.50 1008.58 1071.35 1123.97 1176.33 1177.46 1205.11 1222.08 1247.18 1332.11 1383.32 1383.72 1398.66 1450.48 1463.07 1474.67 1513.38 1542.86 1554.18 1599.01 1674.69 1708.78 1714.05 1724.88 1744.61 1775.34 1856.87 1877.61 1904.96 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.40 2263.88 2320.95 4268.45 4340.07 4362.84 4364.41 4400.18 4476.67 4547.03 4551.32 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 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= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.633 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 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 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 0.133059D-72 -72.875956 -167.803089 Total V=0 0.126398D+17 16.101742 37.075630 Vib (Bot) 0.279796D-86 -86.553158 -199.296012 Vib (Bot) 1 0.313232D+01 0.495866 1.141775 Vib (Bot) 2 0.184282D+01 0.265484 0.611298 Vib (Bot) 3 0.154546D+01 0.189059 0.435325 Vib (Bot) 4 0.124210D+01 0.094156 0.216801 Vib (Bot) 5 0.120308D+01 0.080296 0.184888 Vib (Bot) 6 0.845948D+00 -0.072656 -0.167298 Vib (Bot) 7 0.732479D+00 -0.135205 -0.311321 Vib (Bot) 8 0.458609D+00 -0.338558 -0.779558 Vib (Bot) 9 0.303865D+00 -0.517319 -1.191172 Vib (Bot) 10 0.285897D+00 -0.543791 -1.252124 Vib (Bot) 11 0.260892D+00 -0.583540 -1.343650 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383773 Vib (V=0) 0.265790D+03 2.424539 5.582708 Vib (V=0) 1 0.367198D+01 0.564900 1.300730 Vib (V=0) 2 0.240945D+01 0.381918 0.879398 Vib (V=0) 3 0.212433D+01 0.327223 0.753459 Vib (V=0) 4 0.183896D+01 0.264572 0.609199 Vib (V=0) 5 0.180285D+01 0.255959 0.589367 Vib (V=0) 6 0.148266D+01 0.171043 0.393840 Vib (V=0) 7 0.138686D+01 0.142033 0.327044 Vib (V=0) 8 0.117847D+01 0.071319 0.164217 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 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 0.645094D+06 5.809623 13.377152 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002033 -0.000010339 -0.000002271 2 6 0.000001313 -0.000000190 0.000002147 3 6 0.000004509 0.000001231 0.000005391 4 1 0.000000663 0.000000045 0.000002107 5 1 -0.000000492 -0.000000535 0.000001744 6 1 0.000003598 -0.000000598 -0.000000668 7 1 -0.000002193 0.000000089 0.000000820 8 8 -0.000006042 0.000008030 -0.000000715 9 8 0.000004865 0.000001763 0.000001973 10 6 0.000000557 0.000000801 -0.000001972 11 1 -0.000001606 -0.000000267 0.000000173 12 6 -0.000001835 -0.000001182 0.000001492 13 1 -0.000001972 -0.000000262 0.000000268 14 6 0.000000590 0.000000982 -0.000002983 15 1 -0.000000758 0.000000036 0.000000024 16 6 -0.000000318 -0.000000699 0.000001289 17 1 0.000000457 0.000000140 -0.000001101 18 6 0.000000022 0.000003126 -0.000001241 19 6 -0.000001173 -0.000002141 -0.000001163 20 1 0.000001280 0.000000368 -0.000000938 21 1 -0.000000103 0.000000473 -0.000001850 22 1 0.000000276 -0.000000790 -0.000001292 23 1 0.000000394 -0.000000083 -0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010339 RMS 0.000002394 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006124 RMS 0.000001138 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 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42543 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 0.56945 0.56943 0.17307 -0.17307 0.15254 D29 D49 D52 D59 D68 1 -0.15254 0.12040 -0.12040 0.11464 -0.11463 Angle between quadratic step and forces= 74.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R2 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R3 2.68437 0.00001 0.00000 0.00003 0.00003 2.68440 R4 2.68442 -0.00001 0.00000 -0.00003 -0.00003 2.68440 R5 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R8 4.34834 0.00000 0.00000 -0.00002 -0.00002 4.34832 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63214 0.00000 0.00000 -0.00001 -0.00001 2.63212 R11 4.34826 0.00000 0.00000 0.00006 0.00006 4.34833 R12 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R13 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R14 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R21 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R22 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A1 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A2 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91795 A3 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A4 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 1.87260 0.00000 0.00000 0.00001 0.00001 1.87260 A7 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A8 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A9 1.86838 0.00000 0.00000 0.00001 0.00001 1.86838 A10 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A11 1.54610 0.00000 0.00000 -0.00005 -0.00005 1.54605 A12 1.78481 0.00000 0.00000 0.00002 0.00002 1.78483 A13 2.22090 0.00000 0.00000 -0.00002 -0.00002 2.22089 A14 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A15 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A16 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A17 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A18 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A19 1.84724 0.00000 0.00000 -0.00003 -0.00003 1.84721 A20 1.84722 0.00000 0.00000 -0.00001 -0.00001 1.84721 A21 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A22 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A23 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A24 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A25 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A26 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A27 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A28 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A29 1.64392 0.00000 0.00000 0.00002 0.00002 1.64393 A30 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A31 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A32 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A33 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A34 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A35 1.64395 0.00000 0.00000 -0.00002 -0.00002 1.64394 A36 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A37 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A38 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A39 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A40 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A41 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A42 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A43 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A44 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A45 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A46 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A47 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A48 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A49 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A50 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 D1 1.78331 0.00000 0.00000 -0.00007 -0.00007 1.78325 D2 -2.37597 0.00000 0.00000 -0.00007 -0.00007 -2.37604 D3 -0.30136 0.00000 0.00000 -0.00008 -0.00008 -0.30144 D4 -1.78331 0.00000 0.00000 0.00006 0.00006 -1.78325 D5 2.37599 0.00000 0.00000 0.00005 0.00005 2.37604 D6 0.30138 0.00000 0.00000 0.00006 0.00006 0.30144 D7 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D8 -2.59235 0.00000 0.00000 -0.00005 -0.00005 -2.59239 D9 1.77291 0.00000 0.00000 -0.00006 -0.00006 1.77285 D10 2.59245 0.00000 0.00000 -0.00005 -0.00005 2.59239 D11 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D12 -1.91791 0.00000 0.00000 -0.00004 -0.00004 -1.91794 D13 -1.77283 0.00000 0.00000 -0.00002 -0.00002 -1.77285 D14 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.18715 0.00000 0.00000 -0.00002 -0.00002 -0.18717 D17 2.47174 0.00000 0.00000 0.00000 0.00000 2.47174 D18 -2.16061 0.00000 0.00000 -0.00004 -0.00004 -2.16065 D19 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D20 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D21 1.12705 0.00000 0.00000 0.00001 0.00001 1.12706 D22 3.03986 0.00000 0.00000 0.00001 0.00001 3.03987 D23 0.92571 0.00000 0.00000 0.00001 0.00001 0.92572 D24 -1.11977 0.00000 0.00000 0.00002 0.00002 -1.11975 D25 1.00143 0.00000 0.00000 0.00002 0.00002 1.00145 D26 -1.11271 0.00000 0.00000 0.00002 0.00002 -1.11270 D27 3.12499 0.00000 0.00000 0.00002 0.00002 3.12502 D28 0.18711 0.00000 0.00000 0.00006 0.00006 0.18717 D29 -2.47183 0.00000 0.00000 0.00009 0.00009 -2.47174 D30 2.16060 0.00000 0.00000 0.00006 0.00006 2.16065 D31 0.99651 0.00000 0.00000 0.00000 0.00000 0.99651 D32 3.11065 0.00000 0.00000 0.00001 0.00001 3.11066 D33 -1.12707 0.00000 0.00000 0.00001 0.00001 -1.12706 D34 -3.03986 0.00000 0.00000 -0.00001 -0.00001 -3.03987 D35 -0.92571 0.00000 0.00000 0.00000 0.00000 -0.92572 D36 1.11975 0.00000 0.00000 0.00000 0.00000 1.11975 D37 -1.00144 0.00000 0.00000 -0.00001 -0.00001 -1.00145 D38 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D39 -3.12502 0.00000 0.00000 0.00001 0.00001 -3.12502 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D41 2.89297 0.00000 0.00000 0.00001 0.00001 2.89298 D42 -2.89297 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.73969 0.00000 0.00000 -0.00001 -0.00001 -1.73970 D45 0.09523 0.00000 0.00000 -0.00002 -0.00002 0.09520 D46 2.81018 0.00000 0.00000 0.00001 0.00001 2.81018 D47 1.15233 0.00000 0.00000 0.00001 0.00001 1.15235 D48 2.98725 0.00000 0.00000 -0.00001 -0.00001 2.98724 D49 -0.58099 0.00000 0.00000 0.00003 0.00003 -0.58096 D50 -1.15236 0.00000 0.00000 0.00001 0.00001 -1.15234 D51 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D52 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D53 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D54 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D55 -2.81021 0.00000 0.00000 0.00003 0.00003 -2.81018 D56 1.21349 0.00000 0.00000 -0.00007 -0.00007 1.21342 D57 -2.96112 0.00000 0.00000 -0.00008 -0.00008 -2.96120 D58 -0.96145 0.00000 0.00000 -0.00008 -0.00008 -0.96153 D59 -0.55041 0.00000 0.00000 -0.00007 -0.00007 -0.55048 D60 1.55817 0.00000 0.00000 -0.00008 -0.00008 1.55809 D61 -2.72535 0.00000 0.00000 -0.00008 -0.00008 -2.72542 D62 3.00537 0.00000 0.00000 -0.00003 -0.00003 3.00534 D63 -1.16923 0.00000 0.00000 -0.00005 -0.00005 -1.16928 D64 0.83043 0.00000 0.00000 -0.00004 -0.00004 0.83039 D65 -1.21335 0.00000 0.00000 -0.00007 -0.00007 -1.21342 D66 0.96160 0.00000 0.00000 -0.00007 -0.00007 0.96153 D67 2.96127 0.00000 0.00000 -0.00008 -0.00008 2.96120 D68 0.55055 0.00000 0.00000 -0.00007 -0.00007 0.55048 D69 2.72550 0.00000 0.00000 -0.00007 -0.00007 2.72543 D70 -1.55801 0.00000 0.00000 -0.00008 -0.00008 -1.55809 D71 -3.00530 0.00000 0.00000 -0.00004 -0.00004 -3.00534 D72 -0.83035 0.00000 0.00000 -0.00004 -0.00004 -0.83039 D73 1.16932 0.00000 0.00000 -0.00004 -0.00004 1.16928 D74 -0.00009 0.00000 0.00000 0.00008 0.00008 0.00000 D75 -2.09742 0.00000 0.00000 0.00010 0.00010 -2.09732 D76 2.16722 0.00000 0.00000 0.00010 0.00010 2.16732 D77 -2.16741 0.00000 0.00000 0.00009 0.00009 -2.16732 D78 2.01844 0.00000 0.00000 0.00011 0.00011 2.01855 D79 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D80 2.09722 0.00000 0.00000 0.00010 0.00010 2.09732 D81 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D82 -2.01866 0.00000 0.00000 0.00011 0.00011 -2.01855 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000210 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-9.551738D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1045 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,16) 2.301 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,14) 2.301 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0871 -DE/DX = 0.0 ! ! R13 R(10,12) 1.4114 -DE/DX = 0.0 ! ! R14 R(10,16) 1.3828 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0871 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3828 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0889 -DE/DX = 0.0 ! ! R18 R(14,19) 1.5146 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0889 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5146 -DE/DX = 0.0 ! ! R21 R(18,19) 1.5577 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0983 -DE/DX = 0.0 ! ! R23 R(18,21) 1.0987 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0983 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5831 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8907 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8899 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.5621 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.5611 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2919 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2469 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.951 -DE/DX = 0.0 ! ! A9 A(3,2,16) 107.0501 -DE/DX = 0.0 ! ! A10 A(5,2,9) 116.4617 -DE/DX = 0.0 ! ! A11 A(5,2,16) 88.5849 -DE/DX = 0.0 ! ! A12 A(9,2,16) 102.262 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2484 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9509 -DE/DX = 0.0 ! ! A15 A(2,3,14) 107.0508 -DE/DX = 0.0 ! ! A16 A(6,3,8) 116.4619 -DE/DX = 0.0 ! ! A17 A(6,3,14) 88.5809 -DE/DX = 0.0 ! ! A18 A(8,3,14) 102.2628 -DE/DX = 0.0 ! ! A19 A(1,8,3) 105.8389 -DE/DX = 0.0 ! ! A20 A(1,9,2) 105.8382 -DE/DX = 0.0 ! ! A21 A(11,10,12) 119.762 -DE/DX = 0.0 ! ! A22 A(11,10,16) 120.131 -DE/DX = 0.0 ! ! A23 A(12,10,16) 118.541 -DE/DX = 0.0 ! ! A24 A(10,12,13) 119.7622 -DE/DX = 0.0 ! ! A25 A(10,12,14) 118.5412 -DE/DX = 0.0 ! ! A26 A(13,12,14) 120.1306 -DE/DX = 0.0 ! ! A27 A(3,14,12) 97.3167 -DE/DX = 0.0 ! ! A28 A(3,14,15) 99.4792 -DE/DX = 0.0 ! ! A29 A(3,14,19) 94.1896 -DE/DX = 0.0 ! ! A30 A(12,14,15) 119.0005 -DE/DX = 0.0 ! ! A31 A(12,14,19) 120.6698 -DE/DX = 0.0 ! ! A32 A(15,14,19) 115.9485 -DE/DX = 0.0 ! ! A33 A(2,16,10) 97.3159 -DE/DX = 0.0 ! ! A34 A(2,16,17) 99.4817 -DE/DX = 0.0 ! ! A35 A(2,16,18) 94.1916 -DE/DX = 0.0 ! ! A36 A(10,16,17) 119.0002 -DE/DX = 0.0 ! ! A37 A(10,16,18) 120.6685 -DE/DX = 0.0 ! ! A38 A(17,16,18) 115.9486 -DE/DX = 0.0 ! ! A39 A(16,18,19) 112.8252 -DE/DX = 0.0 ! ! A40 A(16,18,20) 110.1651 -DE/DX = 0.0 ! ! A41 A(16,18,21) 108.0577 -DE/DX = 0.0 ! ! A42 A(19,18,20) 110.9629 -DE/DX = 0.0 ! ! A43 A(19,18,21) 109.1842 -DE/DX = 0.0 ! ! A44 A(20,18,21) 105.3239 -DE/DX = 0.0 ! ! A45 A(14,19,18) 112.8253 -DE/DX = 0.0 ! ! A46 A(14,19,22) 108.0587 -DE/DX = 0.0 ! ! A47 A(14,19,23) 110.1643 -DE/DX = 0.0 ! ! A48 A(18,19,22) 109.1845 -DE/DX = 0.0 ! ! A49 A(18,19,23) 110.9628 -DE/DX = 0.0 ! ! A50 A(22,19,23) 105.3235 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 102.1762 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -136.1329 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -17.2669 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -102.1759 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 136.1343 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 17.2677 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0043 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -148.5305 -DE/DX = 0.0 ! ! D9 D(5,2,3,14) 101.5801 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) 148.5363 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0015 -DE/DX = 0.0 ! ! D12 D(9,2,3,14) -109.8879 -DE/DX = 0.0 ! ! D13 D(16,2,3,6) -101.5756 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) 109.8896 -DE/DX = 0.0 ! ! D15 D(16,2,3,14) 0.0002 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -10.7226 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) 141.6203 -DE/DX = 0.0 ! ! D18 D(16,2,9,1) -123.794 -DE/DX = 0.0 ! ! D19 D(3,2,16,10) -57.0961 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) -178.2275 -DE/DX = 0.0 ! ! D21 D(3,2,16,18) 64.5752 -DE/DX = 0.0 ! ! D22 D(5,2,16,10) 174.1709 -DE/DX = 0.0 ! ! D23 D(5,2,16,17) 53.0394 -DE/DX = 0.0 ! ! D24 D(5,2,16,18) -64.1578 -DE/DX = 0.0 ! ! D25 D(9,2,16,10) 57.3776 -DE/DX = 0.0 ! ! D26 D(9,2,16,17) -63.7538 -DE/DX = 0.0 ! ! D27 D(9,2,16,18) 179.0489 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 10.7205 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) -141.6253 -DE/DX = 0.0 ! ! D30 D(14,3,8,1) 123.7931 -DE/DX = 0.0 ! ! D31 D(2,3,14,12) 57.0958 -DE/DX = 0.0 ! ! D32 D(2,3,14,15) 178.2272 -DE/DX = 0.0 ! ! D33 D(2,3,14,19) -64.5766 -DE/DX = 0.0 ! ! D34 D(6,3,14,12) -174.171 -DE/DX = 0.0 ! ! D35 D(6,3,14,15) -53.0396 -DE/DX = 0.0 ! ! D36 D(6,3,14,19) 64.1567 -DE/DX = 0.0 ! ! D37 D(8,3,14,12) -57.3784 -DE/DX = 0.0 ! ! D38 D(8,3,14,15) 63.753 -DE/DX = 0.0 ! ! D39 D(8,3,14,19) -179.0507 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) -0.0004 -DE/DX = 0.0 ! ! D41 D(11,10,12,14) 165.755 -DE/DX = 0.0 ! ! D42 D(16,10,12,13) -165.7552 -DE/DX = 0.0 ! ! D43 D(16,10,12,14) 0.0002 -DE/DX = 0.0 ! ! D44 D(11,10,16,2) -99.6769 -DE/DX = 0.0 ! ! D45 D(11,10,16,17) 5.456 -DE/DX = 0.0 ! ! D46 D(11,10,16,18) 161.0112 -DE/DX = 0.0 ! ! D47 D(12,10,16,2) 66.0238 -DE/DX = 0.0 ! ! D48 D(12,10,16,17) 171.1567 -DE/DX = 0.0 ! ! D49 D(12,10,16,18) -33.2881 -DE/DX = 0.0 ! ! D50 D(10,12,14,3) -66.0252 -DE/DX = 0.0 ! ! D51 D(10,12,14,15) -171.1557 -DE/DX = 0.0 ! ! D52 D(10,12,14,19) 33.2852 -DE/DX = 0.0 ! ! D53 D(13,12,14,3) 99.6762 -DE/DX = 0.0 ! ! D54 D(13,12,14,15) -5.4543 -DE/DX = 0.0 ! ! D55 D(13,12,14,19) -161.0134 -DE/DX = 0.0 ! ! D56 D(3,14,19,18) 69.5278 -DE/DX = 0.0 ! ! D57 D(3,14,19,22) -169.6595 -DE/DX = 0.0 ! ! D58 D(3,14,19,23) -55.087 -DE/DX = 0.0 ! ! D59 D(12,14,19,18) -31.536 -DE/DX = 0.0 ! ! D60 D(12,14,19,22) 89.2766 -DE/DX = 0.0 ! ! D61 D(12,14,19,23) -156.1509 -DE/DX = 0.0 ! ! D62 D(15,14,19,18) 172.1953 -DE/DX = 0.0 ! ! D63 D(15,14,19,22) -66.9921 -DE/DX = 0.0 ! ! D64 D(15,14,19,23) 47.5804 -DE/DX = 0.0 ! ! D65 D(2,16,18,19) -69.52 -DE/DX = 0.0 ! ! D66 D(2,16,18,20) 55.0956 -DE/DX = 0.0 ! ! D67 D(2,16,18,21) 169.6685 -DE/DX = 0.0 ! ! D68 D(10,16,18,19) 31.544 -DE/DX = 0.0 ! ! D69 D(10,16,18,20) 156.1596 -DE/DX = 0.0 ! ! D70 D(10,16,18,21) -89.2676 -DE/DX = 0.0 ! ! D71 D(17,16,18,19) -172.1912 -DE/DX = 0.0 ! ! D72 D(17,16,18,20) -47.5756 -DE/DX = 0.0 ! ! D73 D(17,16,18,21) 66.9973 -DE/DX = 0.0 ! ! D74 D(16,18,19,14) -0.0049 -DE/DX = 0.0 ! ! D75 D(16,18,19,22) -120.1733 -DE/DX = 0.0 ! ! D76 D(16,18,19,23) 124.1724 -DE/DX = 0.0 ! ! D77 D(20,18,19,14) -124.1834 -DE/DX = 0.0 ! ! D78 D(20,18,19,22) 115.6482 -DE/DX = 0.0 ! ! D79 D(20,18,19,23) -0.0061 -DE/DX = 0.0 ! ! D80 D(21,18,19,14) 120.162 -DE/DX = 0.0 ! ! D81 D(21,18,19,22) -0.0064 -DE/DX = 0.0 ! ! 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000123|||@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 9 minutes 7.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 16:03:49 2017.