Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10704. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_exo_b3lyp_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.62816 0.70138 -0.99544 H -0.36905 1.41819 -1.75135 C -0.62819 -0.69948 -0.99718 H -0.36714 -1.41496 -1.75353 O -1.69692 -1.16521 -0.20005 O -1.69749 1.16484 -0.19738 C -2.36123 -0.00093 0.3591 H -3.40317 -0.00082 0.01212 H -2.21833 -0.0022 1.44732 C 1.0928 1.35474 0.10176 H 0.93291 2.42862 0.00984 C 2.02286 0.70437 -0.70209 H 2.61713 1.2504 -1.42778 C 2.02388 -0.70194 -0.70295 H 2.6189 -1.24613 -1.42947 C 1.09525 -1.35484 0.10025 H 0.93623 -2.42863 0.00634 C 0.70291 0.76927 1.43507 H -0.28829 1.15867 1.74302 H 1.42219 1.1406 2.19477 C 0.7033 -0.77169 1.43386 H -0.28819 -1.16208 1.73972 H 1.42156 -1.14387 2.19411 Add virtual bond connecting atoms C10 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H19 and H9 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H9 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4009 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4125 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.143 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0734 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4123 calculate D2E/DX2 analytically ! ! R7 R(3,16) 2.1457 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.4524 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4523 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0982 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0976 calculate D2E/DX2 analytically ! ! R12 R(9,19) 2.2716 calculate D2E/DX2 analytically ! ! R13 R(9,22) 2.2707 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3907 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.5075 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0853 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.4063 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0854 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3906 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0896 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.5074 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1101 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.541 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1086 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 131.8261 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 111.192 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 87.8861 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 109.1956 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 107.7901 calculate D2E/DX2 analytically ! ! A6 A(6,1,10) 102.6298 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 131.8699 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 109.2135 calculate D2E/DX2 analytically ! ! A9 A(1,3,16) 107.7448 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 111.2199 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 87.7918 calculate D2E/DX2 analytically ! ! A12 A(5,3,16) 102.6163 calculate D2E/DX2 analytically ! ! A13 A(3,5,7) 107.4017 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 107.4038 calculate D2E/DX2 analytically ! ! A15 A(5,7,6) 106.6728 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 108.204 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 108.7375 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 108.2076 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 108.7429 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 115.8996 calculate D2E/DX2 analytically ! ! A21 A(7,9,19) 103.8334 calculate D2E/DX2 analytically ! ! A22 A(7,9,22) 103.8232 calculate D2E/DX2 analytically ! ! A23 A(19,9,22) 61.4498 calculate D2E/DX2 analytically ! ! A24 A(1,10,11) 98.0159 calculate D2E/DX2 analytically ! ! A25 A(1,10,12) 95.6554 calculate D2E/DX2 analytically ! ! A26 A(1,10,18) 97.2806 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 120.6822 calculate D2E/DX2 analytically ! ! A28 A(11,10,18) 114.7982 calculate D2E/DX2 analytically ! ! A29 A(12,10,18) 120.1695 calculate D2E/DX2 analytically ! ! A30 A(10,12,13) 121.1558 calculate D2E/DX2 analytically ! ! A31 A(10,12,14) 117.9362 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 120.152 calculate D2E/DX2 analytically ! ! A33 A(12,14,15) 120.1456 calculate D2E/DX2 analytically ! ! A34 A(12,14,16) 117.9479 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 121.1525 calculate D2E/DX2 analytically ! ! A36 A(3,16,14) 95.5985 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 98.03 calculate D2E/DX2 analytically ! ! A38 A(3,16,21) 97.2087 calculate D2E/DX2 analytically ! ! A39 A(14,16,17) 120.6902 calculate D2E/DX2 analytically ! ! A40 A(14,16,21) 120.1997 calculate D2E/DX2 analytically ! ! A41 A(17,16,21) 114.8074 calculate D2E/DX2 analytically ! ! A42 A(10,18,19) 109.909 calculate D2E/DX2 analytically ! ! A43 A(10,18,20) 107.9255 calculate D2E/DX2 analytically ! ! A44 A(10,18,21) 112.806 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.7676 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 110.5915 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 109.564 calculate D2E/DX2 analytically ! ! A48 A(9,19,18) 122.9577 calculate D2E/DX2 analytically ! ! A49 A(16,21,18) 112.8065 calculate D2E/DX2 analytically ! ! A50 A(16,21,22) 109.9018 calculate D2E/DX2 analytically ! ! A51 A(16,21,23) 107.9357 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 110.591 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.5654 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.7632 calculate D2E/DX2 analytically ! ! A55 A(9,22,21) 123.012 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.1642 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -145.6366 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,16) 103.6079 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 145.7774 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -0.0234 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,16) -110.7788 calculate D2E/DX2 analytically ! ! D7 D(10,1,3,4) -103.4375 calculate D2E/DX2 analytically ! ! D8 D(10,1,3,5) 110.7616 calculate D2E/DX2 analytically ! ! D9 D(10,1,3,16) 0.0062 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 155.2543 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 2.0866 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,7) -112.09 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) 46.8359 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,12) -75.2896 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,18) 163.2591 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,11) -179.6135 calculate D2E/DX2 analytically ! ! D17 D(3,1,10,12) 58.261 calculate D2E/DX2 analytically ! ! D18 D(3,1,10,18) -63.1903 calculate D2E/DX2 analytically ! ! D19 D(6,1,10,11) -64.4142 calculate D2E/DX2 analytically ! ! D20 D(6,1,10,12) 173.4603 calculate D2E/DX2 analytically ! ! D21 D(6,1,10,18) 52.0089 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,7) -2.0493 calculate D2E/DX2 analytically ! ! D23 D(4,3,5,7) -155.37 calculate D2E/DX2 analytically ! ! D24 D(16,3,5,7) 112.0767 calculate D2E/DX2 analytically ! ! D25 D(1,3,16,14) -58.2678 calculate D2E/DX2 analytically ! ! D26 D(1,3,16,17) 179.6085 calculate D2E/DX2 analytically ! ! D27 D(1,3,16,21) 63.1887 calculate D2E/DX2 analytically ! ! D28 D(4,3,16,14) 75.2804 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -46.8433 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,21) -163.2631 calculate D2E/DX2 analytically ! ! D31 D(5,3,16,14) -173.4628 calculate D2E/DX2 analytically ! ! D32 D(5,3,16,17) 64.4134 calculate D2E/DX2 analytically ! ! D33 D(5,3,16,21) -52.0063 calculate D2E/DX2 analytically ! ! D34 D(3,5,7,6) 3.2646 calculate D2E/DX2 analytically ! ! D35 D(3,5,7,8) 119.4867 calculate D2E/DX2 analytically ! ! D36 D(3,5,7,9) -113.8511 calculate D2E/DX2 analytically ! ! D37 D(1,6,7,5) -3.2786 calculate D2E/DX2 analytically ! ! D38 D(1,6,7,8) -119.4982 calculate D2E/DX2 analytically ! ! D39 D(1,6,7,9) 113.8336 calculate D2E/DX2 analytically ! ! D40 D(5,7,9,19) 89.6478 calculate D2E/DX2 analytically ! ! D41 D(5,7,9,22) 26.1542 calculate D2E/DX2 analytically ! ! D42 D(6,7,9,19) -26.1393 calculate D2E/DX2 analytically ! ! D43 D(6,7,9,22) -89.633 calculate D2E/DX2 analytically ! ! D44 D(8,7,9,19) -148.2503 calculate D2E/DX2 analytically ! ! D45 D(8,7,9,22) 148.2561 calculate D2E/DX2 analytically ! ! D46 D(7,9,19,18) -69.2479 calculate D2E/DX2 analytically ! ! D47 D(22,9,19,18) 29.1559 calculate D2E/DX2 analytically ! ! D48 D(7,9,22,21) 69.3115 calculate D2E/DX2 analytically ! ! D49 D(19,9,22,21) -29.1094 calculate D2E/DX2 analytically ! ! D50 D(1,10,12,13) 103.5676 calculate D2E/DX2 analytically ! ! D51 D(1,10,12,14) -66.4851 calculate D2E/DX2 analytically ! ! D52 D(11,10,12,13) 0.7589 calculate D2E/DX2 analytically ! ! D53 D(11,10,12,14) -169.2938 calculate D2E/DX2 analytically ! ! D54 D(18,10,12,13) -154.6108 calculate D2E/DX2 analytically ! ! D55 D(18,10,12,14) 35.3365 calculate D2E/DX2 analytically ! ! D56 D(1,10,18,19) -56.7128 calculate D2E/DX2 analytically ! ! D57 D(1,10,18,20) -171.6049 calculate D2E/DX2 analytically ! ! D58 D(1,10,18,21) 67.2097 calculate D2E/DX2 analytically ! ! D59 D(11,10,18,19) 45.6376 calculate D2E/DX2 analytically ! ! D60 D(11,10,18,20) -69.2545 calculate D2E/DX2 analytically ! ! D61 D(11,10,18,21) 169.5601 calculate D2E/DX2 analytically ! ! D62 D(12,10,18,19) -157.6176 calculate D2E/DX2 analytically ! ! D63 D(12,10,18,20) 87.4903 calculate D2E/DX2 analytically ! ! D64 D(12,10,18,21) -33.6951 calculate D2E/DX2 analytically ! ! D65 D(10,12,14,15) 170.1484 calculate D2E/DX2 analytically ! ! D66 D(10,12,14,16) -0.0205 calculate D2E/DX2 analytically ! ! D67 D(13,12,14,15) -0.0081 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,16) -170.177 calculate D2E/DX2 analytically ! ! D69 D(12,14,16,3) 66.4393 calculate D2E/DX2 analytically ! ! D70 D(12,14,16,17) 169.2306 calculate D2E/DX2 analytically ! ! D71 D(12,14,16,21) -35.2694 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,3) -103.6257 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) -0.8343 calculate D2E/DX2 analytically ! ! D74 D(15,14,16,21) 154.6657 calculate D2E/DX2 analytically ! ! D75 D(3,16,21,18) -67.2355 calculate D2E/DX2 analytically ! ! D76 D(3,16,21,22) 56.6812 calculate D2E/DX2 analytically ! ! D77 D(3,16,21,23) 171.5699 calculate D2E/DX2 analytically ! ! D78 D(14,16,21,18) 33.5649 calculate D2E/DX2 analytically ! ! D79 D(14,16,21,22) 157.4817 calculate D2E/DX2 analytically ! ! D80 D(14,16,21,23) -87.6296 calculate D2E/DX2 analytically ! ! D81 D(17,16,21,18) -169.5679 calculate D2E/DX2 analytically ! ! D82 D(17,16,21,22) -45.6511 calculate D2E/DX2 analytically ! ! D83 D(17,16,21,23) 69.2376 calculate D2E/DX2 analytically ! ! D84 D(10,18,19,9) 98.59 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,9) -145.1525 calculate D2E/DX2 analytically ! ! D86 D(21,18,19,9) -26.6117 calculate D2E/DX2 analytically ! ! D87 D(10,18,21,16) 0.0769 calculate D2E/DX2 analytically ! ! D88 D(10,18,21,22) -123.4591 calculate D2E/DX2 analytically ! ! D89 D(10,18,21,23) 120.3407 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,16) 123.6223 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 0.0863 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -116.1139 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,16) -120.1727 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 116.2913 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) 0.0911 calculate D2E/DX2 analytically ! ! D96 D(16,21,22,9) -98.6985 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,9) 26.4984 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,9) 145.038 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628159 0.701383 -0.995440 2 1 0 -0.369053 1.418186 -1.751352 3 6 0 -0.628186 -0.699480 -0.997178 4 1 0 -0.367143 -1.414962 -1.753534 5 8 0 -1.696921 -1.165211 -0.200051 6 8 0 -1.697493 1.164837 -0.197379 7 6 0 -2.361233 -0.000934 0.359102 8 1 0 -3.403169 -0.000820 0.012122 9 1 0 -2.218331 -0.002195 1.447324 10 6 0 1.092801 1.354739 0.101755 11 1 0 0.932910 2.428622 0.009841 12 6 0 2.022859 0.704366 -0.702086 13 1 0 2.617127 1.250402 -1.427782 14 6 0 2.023882 -0.701944 -0.702951 15 1 0 2.618897 -1.246133 -1.429470 16 6 0 1.095254 -1.354842 0.100252 17 1 0 0.936227 -2.428628 0.006337 18 6 0 0.702908 0.769273 1.435072 19 1 0 -0.288292 1.158668 1.743021 20 1 0 1.422194 1.140599 2.194768 21 6 0 0.703302 -0.771694 1.433864 22 1 0 -0.288190 -1.162078 1.739717 23 1 0 1.421560 -1.143868 2.194110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073474 0.000000 3 C 1.400864 2.262838 0.000000 4 H 2.263129 2.833149 1.073374 0.000000 5 O 2.293266 3.292979 1.412272 2.060096 0.000000 6 O 1.412504 2.060041 2.293202 3.293450 2.330050 7 C 2.309021 3.230588 2.308877 3.230960 1.452413 8 H 3.034625 3.785403 3.034360 3.786132 2.076561 9 H 2.998460 3.958388 2.998392 3.958320 2.082863 10 C 2.142992 2.361154 2.896423 3.639337 3.771443 11 H 2.535918 2.412030 3.638149 4.424112 4.458217 12 C 2.667201 2.707719 3.014283 3.362916 4.193342 13 H 3.319672 3.008342 3.810448 4.014492 5.094460 14 C 3.014664 3.364556 2.668340 2.707235 3.783107 15 H 3.811112 4.016223 3.321032 3.008314 4.488241 16 C 2.898060 3.641746 2.145716 2.361936 2.814673 17 H 3.639757 4.426195 2.538579 2.413180 2.927847 18 C 2.771955 3.423958 3.137656 4.010374 3.489274 19 H 2.797103 3.504927 3.328203 4.342313 3.340685 20 H 3.817628 4.342520 4.216452 5.032068 4.558596 21 C 3.137557 4.011374 2.772732 3.423325 2.930120 22 H 3.327033 4.341873 2.796460 3.503282 2.397339 23 H 4.216578 5.033596 3.818803 4.342447 3.931588 6 7 8 9 10 6 O 0.000000 7 C 1.452324 0.000000 8 H 2.076530 1.098192 0.000000 9 H 2.082855 1.097565 1.861088 0.000000 10 C 2.812701 3.719466 4.696735 3.823012 0.000000 11 H 2.925596 4.108054 4.970289 4.231495 1.089605 12 C 3.782563 4.565504 5.518076 4.806962 1.390738 13 H 4.487445 5.435335 6.315287 5.763409 2.161930 14 C 4.193937 4.566027 5.518676 4.807255 2.396750 15 H 5.095297 5.436102 6.316191 5.763862 3.382034 16 C 3.773169 3.721206 4.698612 3.824147 2.709583 17 H 4.459930 4.109913 4.972388 4.232642 3.787808 18 C 2.929726 3.337647 4.413355 3.021415 1.507488 19 H 2.398132 2.748999 3.747383 2.271583 2.153977 20 H 3.931336 4.357417 5.417648 3.888197 2.129568 21 C 3.489258 3.337748 4.413468 3.021299 2.539280 22 H 3.339612 2.748065 3.746492 2.270741 3.305212 23 H 4.558271 4.356957 5.417162 3.887147 3.275526 11 12 13 14 15 11 H 0.000000 12 C 2.160529 0.000000 13 H 2.508296 1.085331 0.000000 14 C 3.390979 1.406311 2.165404 0.000000 15 H 4.291619 2.165363 2.496536 1.085364 0.000000 16 C 3.788024 2.396776 3.382053 1.390597 2.161794 17 H 4.857252 3.390912 4.291548 2.160445 2.508229 18 C 2.199460 2.512753 3.477305 2.912146 3.992302 19 H 2.471443 3.395049 4.301612 3.845882 4.929454 20 H 2.583081 2.990462 3.816122 3.486226 4.501521 21 C 3.510354 2.912433 3.992570 2.512922 3.477539 22 H 4.168535 3.845382 4.928892 3.394706 4.301391 23 H 4.215744 3.487905 4.503333 2.991831 3.817644 16 17 18 19 20 16 C 0.000000 17 H 1.089553 0.000000 18 C 2.539202 3.510312 0.000000 19 H 3.306149 4.169438 1.108575 0.000000 20 H 3.274311 4.214828 1.110132 1.769227 0.000000 21 C 1.507385 2.199436 1.540968 2.192062 2.180056 22 H 2.153815 2.471427 2.192077 2.320748 2.904274 23 H 2.129607 2.583120 2.180071 2.903230 2.284467 21 22 23 21 C 0.000000 22 H 1.108604 0.000000 23 H 1.110127 1.769195 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628159 0.701383 -0.995440 2 1 0 -0.369053 1.418186 -1.751352 3 6 0 -0.628186 -0.699480 -0.997178 4 1 0 -0.367143 -1.414962 -1.753534 5 8 0 -1.696921 -1.165212 -0.200051 6 8 0 -1.697493 1.164836 -0.197379 7 6 0 -2.361233 -0.000935 0.359102 8 1 0 -3.403169 -0.000821 0.012122 9 1 0 -2.218331 -0.002196 1.447324 10 6 0 1.092801 1.354739 0.101755 11 1 0 0.932909 2.428622 0.009841 12 6 0 2.022859 0.704367 -0.702086 13 1 0 2.617127 1.250403 -1.427782 14 6 0 2.023882 -0.701943 -0.702951 15 1 0 2.618897 -1.246132 -1.429470 16 6 0 1.095254 -1.354842 0.100252 17 1 0 0.936228 -2.428628 0.006337 18 6 0 0.702908 0.769273 1.435072 19 1 0 -0.288292 1.158668 1.743021 20 1 0 1.422194 1.140599 2.194768 21 6 0 0.703302 -0.771694 1.433864 22 1 0 -0.288190 -1.162078 1.739717 23 1 0 1.421560 -1.143868 2.194110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000082 1.0978882 1.0232736 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.187048691652 1.325421379219 -1.881109027811 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.187048691652 1.325421379219 -1.881109027811 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.187048691652 1.325421379219 -1.881109027811 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.187048691652 1.325421379219 -1.881109027811 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.697409695574 2.679982879006 -3.309575688372 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.697409695574 2.679982879006 -3.309575688372 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -1.187098965149 -1.321826040488 -1.884393371830 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 8 SP 3 bf 19 - 22 -1.187098965149 -1.321826040488 -1.884393371830 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 9 SP 1 bf 23 - 26 -1.187098965149 -1.321826040488 -1.884393371830 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -1.187098965149 -1.321826040488 -1.884393371830 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.693798803640 -2.673890933905 -3.313699070794 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -0.693798803640 -2.673890933905 -3.313699070794 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -3.206715174730 -2.201930653587 -0.378041648701 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 O5 Shell 14 SP 3 bf 36 - 39 -3.206715174730 -2.201930653587 -0.378041648701 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 O5 Shell 15 SP 1 bf 40 - 43 -3.206715174730 -2.201930653587 -0.378041648701 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -3.206715174730 -2.201930653587 -0.378041648701 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -3.207797344067 2.201221942584 -0.372992300474 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 O6 Shell 18 SP 3 bf 51 - 54 -3.207797344067 2.201221942584 -0.372992300474 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 O6 Shell 19 SP 1 bf 55 - 58 -3.207797344067 2.201221942584 -0.372992300474 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -3.207797344067 2.201221942584 -0.372992300474 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -4.462083544114 -0.001766336009 0.678604387681 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 C7 Shell 22 SP 3 bf 66 - 69 -4.462083544114 -0.001766336009 0.678604387681 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 C7 Shell 23 SP 1 bf 70 - 73 -4.462083544114 -0.001766336009 0.678604387681 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -4.462083544114 -0.001766336009 0.678604387681 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -6.431057232169 -0.001551464404 0.022907214092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -6.431057232169 -0.001551464404 0.022907214092 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -4.192037899598 -0.004149204246 2.735045939462 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -4.192037899598 -0.004149204246 2.735045939462 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.065094044617 2.560086206776 0.192289036561 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 2.065094044617 2.560086206776 0.192289036561 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 2.065094044617 2.560086206776 0.192289036561 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.065094044617 2.560086206776 0.192289036561 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.762943269247 4.589430890036 0.018596748783 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 1.762943269247 4.589430890036 0.018596748783 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 3.822649300102 1.331059849900 -1.326750307824 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 3.822649300102 1.331059849900 -1.326750307824 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 3.822649300102 1.331059849900 -1.326750307824 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 3.822649300102 1.331059849900 -1.326750307824 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 4.945652777648 2.362918666380 -2.698117003555 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 4.945652777648 2.362918666380 -2.698117003555 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 3.824583241958 -1.326480907491 -1.328384920929 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 3.824583241958 -1.326480907491 -1.328384920929 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 3.824583241958 -1.326480907491 -1.328384920929 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 3.824583241958 -1.326480907491 -1.328384920929 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 4.948998927921 -2.354848763837 -2.701306861267 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 4.948998927921 -2.354848763837 -2.701306861267 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 2.069730991765 -2.560279816782 0.189448778183 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 2.069730991765 -2.560279816782 0.189448778183 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 2.069730991765 -2.560279816782 0.189448778183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 2.069730991765 -2.560279816782 0.189448778183 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 1.769214088236 -4.589441367148 0.011975148413 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 1.769214088236 -4.589441367148 0.011975148413 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 1.328303366565 1.453715598166 2.711893014882 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 1.328303366565 1.453715598166 2.711893014882 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 1.328303366565 1.453715598166 2.711893014882 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 1.328303366565 1.453715598166 2.711893014882 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -0.544793384579 2.189564975638 3.293832287778 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -0.544793384579 2.189564975638 3.293832287778 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 2.687556719218 2.155420428823 4.147510399130 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 2.687556719218 2.155420428823 4.147510399130 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.329048742691 -1.458290011438 2.709610225713 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 C21 Shell 62 SP 3 bf 172 - 175 1.329048742691 -1.458290011438 2.709610225713 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 C21 Shell 63 SP 1 bf 176 - 179 1.329048742691 -1.458290011438 2.709610225713 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.329048742691 -1.458290011438 2.709610225713 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.544599391499 -2.196009388297 3.287588632635 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 -0.544599391499 -2.196009388297 3.287588632635 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.686359854464 -2.161596561131 4.146266959335 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 2.686359854464 -2.161596561131 4.146266959335 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 660.5018070283 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= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481859834 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0094 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= 1.57D-01 2.29D-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= 3.48D-02 4.48D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-04 2.04D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-06 1.28D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-09 4.70D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.40D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 388 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 -- -19.17046 -19.17038 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18822 -10.18816 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08806 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59942 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35580 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01776 0.08054 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17585 0.19159 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24293 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47590 0.49325 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54443 0.55283 0.56183 0.57466 Alpha virt. eigenvalues -- 0.60550 0.61900 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70861 0.72265 0.74506 0.77138 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80767 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85085 0.85168 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89602 0.91401 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01480 1.02675 Alpha virt. eigenvalues -- 1.03802 1.09771 1.09868 1.12962 1.18741 Alpha virt. eigenvalues -- 1.18873 1.22331 1.23681 1.28180 1.29240 Alpha virt. eigenvalues -- 1.37841 1.37963 1.42828 1.44452 1.45105 Alpha virt. eigenvalues -- 1.48259 1.50283 1.51878 1.53108 1.62210 Alpha virt. eigenvalues -- 1.64713 1.66556 1.71389 1.73666 1.77196 Alpha virt. eigenvalues -- 1.77558 1.79564 1.85591 1.86275 1.89940 Alpha virt. eigenvalues -- 1.91563 1.93144 1.96923 1.98783 1.99397 Alpha virt. eigenvalues -- 2.00537 2.02755 2.03243 2.05750 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15878 2.16382 2.21806 2.24012 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30436 2.31430 2.32077 Alpha virt. eigenvalues -- 2.38542 2.40982 2.41151 2.44510 2.45770 Alpha virt. eigenvalues -- 2.48417 2.52545 2.54766 2.59562 2.62919 Alpha virt. eigenvalues -- 2.67332 2.69130 2.69857 2.70416 2.73703 Alpha virt. eigenvalues -- 2.75654 2.83399 2.84922 2.85995 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14236 4.01457 4.14539 4.14963 Alpha virt. eigenvalues -- 4.25175 4.27633 4.37384 4.41240 4.46802 Alpha virt. eigenvalues -- 4.51211 4.67790 4.94109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17046 -19.17038 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00000 0.00001 -0.00014 0.71708 -0.68715 2 2S 0.00007 0.00026 -0.00042 0.03547 -0.03517 3 2PX 0.00005 -0.00025 -0.00001 -0.00033 0.00026 4 2PY 0.00001 0.00015 0.00013 0.00017 0.00017 5 2PZ -0.00002 0.00019 0.00001 0.00060 -0.00070 6 3S 0.00020 -0.00215 0.00097 -0.00844 0.02185 7 3PX -0.00040 0.00097 -0.00065 -0.00010 -0.00052 8 3PY 0.00001 -0.00071 -0.00050 -0.00053 -0.00574 9 3PZ 0.00038 -0.00082 0.00075 -0.00122 0.00431 10 4XX -0.00003 0.00014 0.00006 -0.00649 0.00593 11 4YY -0.00010 0.00009 -0.00004 -0.00650 0.00558 12 4ZZ -0.00003 0.00007 -0.00005 -0.00644 0.00582 13 4XY -0.00002 -0.00009 0.00004 -0.00008 -0.00006 14 4XZ 0.00002 -0.00009 -0.00016 -0.00016 0.00012 15 4YZ 0.00003 0.00008 0.00000 -0.00012 0.00002 16 2 H 1S 0.00005 0.00012 0.00006 -0.00023 0.00015 17 2S 0.00009 0.00007 0.00033 0.00146 -0.00014 18 3 C 1S 0.00001 0.00000 -0.00014 0.68676 0.71744 19 2S 0.00026 0.00008 -0.00042 0.03392 0.03666 20 2PX -0.00025 0.00004 -0.00001 -0.00032 -0.00028 21 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 22 2PZ 0.00019 -0.00001 0.00001 0.00057 0.00073 23 3S -0.00216 0.00011 0.00098 -0.00746 -0.02217 24 3PX 0.00099 -0.00036 -0.00065 -0.00012 0.00052 25 3PY 0.00072 0.00002 0.00051 0.00079 -0.00570 26 3PZ -0.00084 0.00034 0.00076 -0.00103 -0.00437 27 4XX 0.00014 -0.00003 0.00006 -0.00623 -0.00620 28 4YY 0.00010 -0.00009 -0.00004 -0.00626 -0.00585 29 4ZZ 0.00007 -0.00003 -0.00005 -0.00618 -0.00609 30 4XY 0.00009 0.00002 -0.00004 0.00008 -0.00005 31 4XZ -0.00009 0.00002 -0.00016 -0.00016 -0.00012 32 4YZ -0.00008 -0.00003 0.00000 0.00011 0.00003 33 4 H 1S 0.00012 0.00005 0.00006 -0.00022 -0.00016 34 2S 0.00007 0.00009 0.00033 0.00145 0.00020 35 5 O 1S 0.99247 0.02176 -0.00008 -0.00005 -0.00016 36 2S 0.02570 0.00063 -0.00007 -0.00001 -0.00050 37 2PX 0.00020 0.00000 0.00008 -0.00008 -0.00004 38 2PY 0.00086 0.00001 0.00000 0.00003 -0.00003 39 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 40 3S 0.01306 0.00011 0.00166 0.00059 0.00467 41 3PX 0.00040 -0.00009 -0.00058 0.00048 0.00093 42 3PY 0.00036 0.00009 -0.00011 -0.00054 0.00055 43 3PZ -0.00014 0.00001 0.00044 -0.00018 -0.00018 44 4XX -0.00821 -0.00015 -0.00017 -0.00019 -0.00038 45 4YY -0.00829 -0.00021 -0.00050 -0.00006 -0.00044 46 4ZZ -0.00821 -0.00015 -0.00007 -0.00014 -0.00043 47 4XY 0.00002 -0.00001 0.00018 -0.00006 -0.00013 48 4XZ 0.00004 0.00002 0.00018 0.00028 0.00035 49 4YZ -0.00001 0.00000 -0.00017 0.00007 0.00012 50 6 O 1S -0.02175 0.99248 -0.00008 -0.00005 0.00016 51 2S -0.00050 0.02571 -0.00007 -0.00003 0.00050 52 2PX -0.00001 0.00020 0.00008 -0.00009 0.00004 53 2PY 0.00003 -0.00086 0.00000 -0.00003 -0.00003 54 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 55 3S -0.00046 0.01305 0.00167 0.00080 -0.00465 56 3PX -0.00011 0.00039 -0.00058 0.00052 -0.00091 57 3PY -0.00008 -0.00037 0.00011 0.00051 0.00057 58 3PZ 0.00002 -0.00014 0.00044 -0.00019 0.00017 59 4XX 0.00021 -0.00821 -0.00017 -0.00021 0.00037 60 4YY 0.00015 -0.00829 -0.00050 -0.00008 0.00044 61 4ZZ 0.00021 -0.00821 -0.00007 -0.00016 0.00042 62 4XY 0.00001 -0.00001 -0.00018 0.00007 -0.00013 63 4XZ 0.00002 0.00004 0.00018 0.00030 -0.00033 64 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 65 7 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 66 2S 0.00018 0.00019 0.04855 -0.00060 -0.00001 67 2PX 0.00012 0.00012 0.00076 0.00005 0.00000 68 2PY -0.00028 0.00027 0.00000 0.00000 0.00013 69 2PZ -0.00012 -0.00012 -0.00052 -0.00005 0.00000 70 3S -0.00192 -0.00201 -0.01409 0.00255 0.00006 71 3PX -0.00035 -0.00036 -0.00091 0.00117 0.00002 72 3PY 0.00075 -0.00072 0.00000 0.00000 0.00010 73 3PZ 0.00032 0.00034 0.00027 -0.00089 -0.00002 74 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 75 4YY 0.00030 0.00032 -0.00878 -0.00001 0.00000 76 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 77 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 78 4XZ -0.00008 -0.00008 0.00003 -0.00022 0.00000 79 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 80 8 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 81 2S 0.00008 0.00008 0.00246 0.00002 0.00000 82 9 H 1S 0.00008 0.00008 -0.00008 -0.00011 0.00000 83 2S 0.00015 0.00016 0.00274 0.00000 0.00000 84 10 C 1S 0.00001 -0.00002 0.00006 -0.00007 0.00021 85 2S 0.00004 -0.00015 0.00018 -0.00049 0.00108 86 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 87 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 88 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 89 3S -0.00053 0.00130 -0.00118 0.00199 -0.00511 90 3PX 0.00009 0.00024 0.00025 -0.00105 0.00108 91 3PY 0.00026 -0.00059 0.00082 -0.00049 0.00183 92 3PZ -0.00016 -0.00032 -0.00040 -0.00010 0.00005 93 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 94 4YY 0.00000 0.00000 0.00004 -0.00020 0.00029 95 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 96 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 97 4XZ 0.00001 -0.00002 0.00004 0.00010 -0.00014 98 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 99 11 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 100 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 101 12 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 102 2S -0.00003 0.00012 -0.00008 -0.00018 0.00011 103 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 104 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 105 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 106 3S 0.00048 -0.00135 0.00029 0.00044 0.00134 107 3PX -0.00025 0.00054 -0.00030 -0.00003 -0.00070 108 3PY -0.00024 0.00004 -0.00026 0.00013 -0.00044 109 3PZ 0.00019 -0.00032 0.00022 -0.00009 0.00075 110 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 111 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 112 4ZZ 0.00000 0.00004 -0.00003 -0.00011 0.00005 113 4XY 0.00000 0.00001 0.00001 -0.00002 0.00000 114 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 115 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 116 13 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 117 2S 0.00009 -0.00009 0.00014 -0.00021 0.00036 118 14 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00005 119 2S 0.00013 -0.00003 -0.00008 -0.00017 -0.00011 120 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 121 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 122 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 123 3S -0.00137 0.00042 0.00029 0.00049 -0.00133 124 3PX 0.00055 -0.00022 -0.00030 -0.00006 0.00070 125 3PY -0.00005 0.00024 0.00026 -0.00011 -0.00045 126 3PZ -0.00033 0.00018 0.00022 -0.00006 -0.00075 127 4XX 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-0.00022 147 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 148 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 149 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 150 17 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 151 2S 0.00012 -0.00004 -0.00027 -0.00007 0.00002 152 18 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 153 2S -0.00008 0.00002 -0.00010 -0.00016 0.00035 154 2PX 0.00003 -0.00004 0.00009 0.00014 -0.00013 155 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 156 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 157 3S 0.00072 -0.00020 0.00078 -0.00016 -0.00023 158 3PX -0.00012 -0.00004 -0.00010 -0.00065 0.00158 159 3PY -0.00018 0.00034 -0.00001 -0.00022 0.00097 160 3PZ -0.00034 0.00049 -0.00057 -0.00027 0.00038 161 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 162 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 163 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 164 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 165 4XZ -0.00001 0.00003 -0.00003 0.00001 0.00000 166 4YZ 0.00001 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-0.00063 183 4XY 0.00703 184 4XZ 0.00956 185 4YZ 0.00771 186 22 H 1S 0.52755 187 2S 0.32788 188 23 H 1S 0.52593 189 2S 0.33048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956639 0.382454 0.452931 -0.039917 -0.032258 0.209082 2 H 0.382454 0.551406 -0.039906 -0.001044 0.002414 -0.037968 3 C 0.452931 -0.039906 4.956385 0.382430 0.209233 -0.032229 4 H -0.039917 -0.001044 0.382430 0.551158 -0.037944 0.002416 5 O -0.032258 0.002414 0.209233 -0.037944 8.238362 -0.040236 6 O 0.209082 -0.037968 -0.032229 0.002416 -0.040236 8.238676 7 C -0.052140 0.005570 -0.052111 0.005574 0.246401 0.246476 8 H 0.003055 0.000112 0.003051 0.000110 -0.037521 -0.037531 9 H 0.005194 -0.000368 0.005201 -0.000367 -0.047728 -0.047740 10 C 0.159385 -0.031416 -0.011969 0.001795 -0.000634 -0.021122 11 H -0.014329 -0.001382 0.001879 -0.000049 -0.000023 0.001404 12 C -0.034636 -0.006353 -0.033074 0.002530 0.000996 0.001080 13 H 0.001183 0.000555 -0.000003 0.000003 0.000002 -0.000032 14 C -0.032950 0.002511 -0.034296 -0.006335 0.001065 0.000991 15 H 0.000000 0.000003 0.001184 0.000551 -0.000032 0.000002 16 C -0.011937 0.001798 0.159006 -0.031253 -0.021063 -0.000629 17 H 0.001862 -0.000048 -0.014246 -0.001360 0.001399 -0.000023 18 C -0.009727 0.001378 -0.018675 0.000293 0.001094 -0.007156 19 H -0.012416 0.000686 0.001401 -0.000069 -0.000048 0.016331 20 H 0.002678 -0.000098 0.000377 0.000006 -0.000035 0.000098 21 C -0.018600 0.000290 -0.009586 0.001360 -0.007183 0.001083 22 H 0.001401 -0.000069 -0.012483 0.000687 0.016380 -0.000046 23 H 0.000377 0.000006 0.002670 -0.000098 0.000097 -0.000035 7 8 9 10 11 12 1 C -0.052140 0.003055 0.005194 0.159385 -0.014329 -0.034636 2 H 0.005570 0.000112 -0.000368 -0.031416 -0.001382 -0.006353 3 C -0.052111 0.003051 0.005201 -0.011969 0.001879 -0.033074 4 H 0.005574 0.000110 -0.000367 0.001795 -0.000049 0.002530 5 O 0.246401 -0.037521 -0.047728 -0.000634 -0.000023 0.000996 6 O 0.246476 -0.037531 -0.047740 -0.021122 0.001404 0.001080 7 C 4.680539 0.364826 0.357228 0.000315 -0.000094 -0.000148 8 H 0.364826 0.610386 -0.062047 -0.000132 0.000001 0.000013 9 H 0.357228 -0.062047 0.641498 0.000911 0.000011 -0.000070 10 C 0.000315 -0.000132 0.000911 5.029886 0.363135 0.511098 11 H -0.000094 0.000001 0.000011 0.363135 0.610290 -0.041420 12 C -0.000148 0.000013 -0.000070 0.511098 -0.041420 4.927236 13 H 0.000000 0.000000 0.000000 -0.053716 -0.007465 0.368716 14 C -0.000147 0.000013 -0.000069 -0.044450 0.007153 0.551204 15 H 0.000000 0.000000 0.000000 0.006256 -0.000136 -0.050693 16 C 0.000316 -0.000132 0.000907 -0.023854 0.000208 -0.044543 17 H -0.000093 0.000001 0.000011 0.000205 -0.000004 0.007152 18 C -0.000414 0.000098 0.000549 0.375241 -0.049988 -0.021534 19 H -0.000779 0.000315 -0.001625 -0.033997 -0.000704 0.003923 20 H -0.000022 -0.000002 0.000046 -0.038336 -0.000811 -0.006124 21 C -0.000425 0.000098 0.000560 -0.035352 0.005444 -0.030727 22 H -0.000782 0.000317 -0.001637 0.001746 -0.000175 0.000945 23 H -0.000022 -0.000002 0.000046 0.002057 -0.000125 0.002108 13 14 15 16 17 18 1 C 0.001183 -0.032950 0.000000 -0.011937 0.001862 -0.009727 2 H 0.000555 0.002511 0.000003 0.001798 -0.000048 0.001378 3 C -0.000003 -0.034296 0.001184 0.159006 -0.014246 -0.018675 4 H 0.000003 -0.006335 0.000551 -0.031253 -0.001360 0.000293 5 O 0.000002 0.001065 -0.000032 -0.021063 0.001399 0.001094 6 O -0.000032 0.000991 0.000002 -0.000629 -0.000023 -0.007156 7 C 0.000000 -0.000147 0.000000 0.000316 -0.000093 -0.000414 8 H 0.000000 0.000013 0.000000 -0.000132 0.000001 0.000098 9 H 0.000000 -0.000069 0.000000 0.000907 0.000011 0.000549 10 C -0.053716 -0.044450 0.006256 -0.023854 0.000205 0.375241 11 H -0.007465 0.007153 -0.000136 0.000208 -0.000004 -0.049988 12 C 0.368716 0.551204 -0.050693 -0.044543 0.007152 -0.021534 13 H 0.622221 -0.050654 -0.007451 0.006254 -0.000137 0.005455 14 C -0.050654 4.926228 0.368696 0.511554 -0.041437 -0.030718 15 H -0.007451 0.368696 0.622261 -0.053713 -0.007466 -0.000188 16 C 0.006254 0.511554 -0.053713 5.029568 0.363147 -0.035389 17 H -0.000137 -0.041437 -0.007466 0.363147 0.610277 0.005446 18 C 0.005455 -0.030718 -0.000188 -0.035389 0.005446 5.061559 19 H -0.000192 0.000941 0.000016 0.001760 -0.000175 0.352046 20 H -0.000043 0.002120 0.000006 0.002039 -0.000125 0.372507 21 C -0.000187 -0.021581 0.005457 0.375352 -0.050009 0.339168 22 H 0.000016 0.003914 -0.000192 -0.034009 -0.000701 -0.030476 23 H 0.000006 -0.006104 -0.000043 -0.038353 -0.000810 -0.032934 19 20 21 22 23 1 C -0.012416 0.002678 -0.018600 0.001401 0.000377 2 H 0.000686 -0.000098 0.000290 -0.000069 0.000006 3 C 0.001401 0.000377 -0.009586 -0.012483 0.002670 4 H -0.000069 0.000006 0.001360 0.000687 -0.000098 5 O -0.000048 -0.000035 -0.007183 0.016380 0.000097 6 O 0.016331 0.000098 0.001083 -0.000046 -0.000035 7 C -0.000779 -0.000022 -0.000425 -0.000782 -0.000022 8 H 0.000315 -0.000002 0.000098 0.000317 -0.000002 9 H -0.001625 0.000046 0.000560 -0.001637 0.000046 10 C -0.033997 -0.038336 -0.035352 0.001746 0.002057 11 H -0.000704 -0.000811 0.005444 -0.000175 -0.000125 12 C 0.003923 -0.006124 -0.030727 0.000945 0.002108 13 H -0.000192 -0.000043 -0.000187 0.000016 0.000006 14 C 0.000941 0.002120 -0.021581 0.003914 -0.006104 15 H 0.000016 0.000006 0.005457 -0.000192 -0.000043 16 C 0.001760 0.002039 0.375352 -0.034009 -0.038353 17 H -0.000175 -0.000125 -0.050009 -0.000701 -0.000810 18 C 0.352046 0.372507 0.339168 -0.030476 -0.032934 19 H 0.608639 -0.040754 -0.030483 -0.014023 0.004660 20 H -0.040754 0.604299 -0.032910 0.004665 -0.013180 21 C -0.030483 -0.032910 5.061475 0.351995 0.372540 22 H -0.014023 0.004665 0.351995 0.608749 -0.040789 23 H 0.004660 -0.013180 0.372540 -0.040789 0.604339 Mulliken charges: 1 1 C 0.082670 2 H 0.169472 3 C 0.082830 4 H 0.169524 5 O -0.492740 6 O -0.492892 7 C 0.199932 8 H 0.154973 9 H 0.149491 10 C -0.157051 11 H 0.127181 12 C -0.107679 13 H 0.115470 14 C -0.107648 15 H 0.115484 16 C -0.157035 17 H 0.127135 18 C -0.277636 19 H 0.144547 20 H 0.143597 21 C -0.277778 22 H 0.144567 23 H 0.143587 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252142 3 C 0.252354 5 O -0.492740 6 O -0.492892 7 C 0.504396 10 C -0.029870 12 C 0.007790 14 C 0.007835 16 C -0.029900 18 C 0.010509 21 C 0.010375 APT charges: 1 1 C -0.365353 2 H 0.518102 3 C -0.365065 4 H 0.517903 5 O -0.345365 6 O -0.345652 7 C -0.539847 8 H 0.630562 9 H 0.319953 10 C -0.592977 11 H 0.460174 12 C -0.484534 13 H 0.584516 14 C -0.484153 15 H 0.584579 16 C -0.592811 17 H 0.460216 18 C -0.861241 19 H 0.335092 20 H 0.546104 21 C -0.861226 22 H 0.334830 23 H 0.546190 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.152749 3 C 0.152839 5 O -0.345365 6 O -0.345652 7 C 0.410669 10 C -0.132803 12 C 0.099983 14 C 0.100425 16 C -0.132595 18 C 0.019956 21 C 0.019794 Electronic spatial extent (au): = 1390.7794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= -0.0004 Z= -0.2099 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8589 YY= -66.1588 ZZ= -61.7273 XY= 0.0019 XZ= -2.6003 YZ= -0.0055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2772 YY= -1.5771 ZZ= 2.8544 XY= 0.0019 XZ= -2.6003 YZ= -0.0055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8753 YYY= 0.0146 ZZZ= -2.9509 XYY= 5.2680 XXY= -0.0203 XXZ= 1.4969 XZZ= -3.9433 YZZ= -0.0067 YYZ= -5.0908 XYZ= 0.0146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5161 YYYY= -454.7147 ZZZZ= -407.1643 XXXY= 0.0333 XXXZ= -19.5240 YYYX= -0.0102 YYYZ= -0.0073 ZZZX= 0.3729 ZZZY= 0.0275 XXYY= -253.5317 XXZZ= -216.4179 YYZZ= -137.9516 XXYZ= -0.0207 YYXZ= -3.5029 ZZXY= -0.0089 N-N= 6.605018070283D+02 E-N=-2.486057785382D+03 KE= 4.958095859977D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170464 29.026895 2 O -19.170382 29.026903 3 O -10.293248 15.889667 4 O -10.241241 15.882517 5 O -10.240713 15.893942 6 O -10.188218 15.889661 7 O -10.188160 15.886828 8 O -10.180508 15.882655 9 O -10.180312 15.889292 10 O -10.166791 15.876214 11 O -10.166276 15.886080 12 O -1.088065 2.283543 13 O -0.999375 2.767620 14 O -0.835088 1.394711 15 O -0.760559 1.677496 16 O -0.734136 1.497515 17 O -0.732313 1.513683 18 O -0.641311 1.900748 19 O -0.612378 1.610782 20 O -0.599425 1.542444 21 O -0.587123 1.401536 22 O -0.527543 1.247067 23 O -0.511449 1.103856 24 O -0.493558 1.049629 25 O -0.470952 1.359529 26 O -0.443155 1.029826 27 O -0.442925 1.606616 28 O -0.434986 1.690024 29 O -0.406471 1.392583 30 O -0.399568 1.219057 31 O -0.388390 1.811770 32 O -0.385879 1.223289 33 O -0.372173 1.422773 34 O -0.355795 1.385040 35 O -0.347149 2.473961 36 O -0.324458 1.482157 37 O -0.317520 1.405731 38 O -0.313650 1.774125 39 O -0.279430 1.502849 40 O -0.202603 1.352226 41 O -0.183876 1.751950 42 V 0.000737 1.510810 43 V 0.017757 1.637667 44 V 0.080536 0.954760 45 V 0.107046 1.041283 46 V 0.113924 1.991160 47 V 0.120982 0.961764 48 V 0.125971 1.514022 49 V 0.132784 1.334424 50 V 0.144515 1.274126 51 V 0.146390 1.254148 52 V 0.164479 1.925087 53 V 0.168396 1.646529 54 V 0.175845 1.299169 55 V 0.191585 1.262919 56 V 0.192291 1.997739 57 V 0.203076 1.233055 58 V 0.228773 1.228800 59 V 0.235370 1.167253 60 V 0.242932 1.427145 61 V 0.252975 1.464757 62 V 0.309590 1.689237 63 V 0.313845 1.508058 64 V 0.327893 1.919190 65 V 0.358486 2.545369 66 V 0.437470 1.981460 67 V 0.471549 1.808815 68 V 0.475896 1.813558 69 V 0.493252 1.677398 70 V 0.513318 2.067100 71 V 0.522667 1.954878 72 V 0.542360 2.476035 73 V 0.544427 1.920798 74 V 0.552827 1.951855 75 V 0.561827 2.277012 76 V 0.574665 2.142361 77 V 0.605500 2.269585 78 V 0.618998 1.980602 79 V 0.636767 1.989861 80 V 0.646218 2.490629 81 V 0.677824 2.473528 82 V 0.688266 2.500669 83 V 0.708609 2.479216 84 V 0.722647 2.481089 85 V 0.745059 2.569281 86 V 0.771379 2.526395 87 V 0.778579 2.228734 88 V 0.801062 2.668649 89 V 0.807665 2.458817 90 V 0.816151 2.575372 91 V 0.834045 2.514488 92 V 0.850851 2.702103 93 V 0.851677 2.262640 94 V 0.856989 2.778660 95 V 0.881757 2.806234 96 V 0.882712 2.627006 97 V 0.888648 2.727436 98 V 0.893915 2.460837 99 V 0.896020 2.577726 100 V 0.914010 2.683366 101 V 0.924714 2.584018 102 V 0.941916 2.582435 103 V 0.952611 2.695555 104 V 1.007917 2.239741 105 V 1.014804 2.431998 106 V 1.026746 2.835760 107 V 1.038019 2.336802 108 V 1.097714 3.174442 109 V 1.098683 2.943257 110 V 1.129619 2.461212 111 V 1.187406 2.706693 112 V 1.188733 3.031735 113 V 1.223313 2.411637 114 V 1.236812 2.496605 115 V 1.281798 2.619835 116 V 1.292399 2.575745 117 V 1.378411 2.658575 118 V 1.379630 2.833395 119 V 1.428276 2.612314 120 V 1.444521 2.590248 121 V 1.451054 2.633006 122 V 1.482590 2.611938 123 V 1.502829 2.854278 124 V 1.518778 2.815289 125 V 1.531078 2.760497 126 V 1.622105 2.793410 127 V 1.647133 2.765051 128 V 1.665557 2.877741 129 V 1.713890 2.911268 130 V 1.736658 2.905640 131 V 1.771960 2.929502 132 V 1.775582 3.074838 133 V 1.795643 3.099264 134 V 1.855908 3.223959 135 V 1.862754 3.107621 136 V 1.899399 3.317251 137 V 1.915628 3.229738 138 V 1.931443 3.860387 139 V 1.969231 3.391584 140 V 1.987827 3.402647 141 V 1.993974 3.617279 142 V 2.005368 3.415524 143 V 2.027551 3.665936 144 V 2.032434 3.533342 145 V 2.057504 3.452253 146 V 2.104202 3.470935 147 V 2.128639 3.540957 148 V 2.158778 3.709545 149 V 2.163824 3.695972 150 V 2.218061 3.479269 151 V 2.240116 3.497950 152 V 2.258262 3.596281 153 V 2.270202 3.523131 154 V 2.304358 3.965168 155 V 2.314296 3.629792 156 V 2.320768 3.612441 157 V 2.385424 3.744559 158 V 2.409821 3.825867 159 V 2.411509 3.714538 160 V 2.445101 3.898419 161 V 2.457695 3.856410 162 V 2.484171 3.901025 163 V 2.525454 3.951507 164 V 2.547659 4.030148 165 V 2.595623 4.300111 166 V 2.629194 4.422948 167 V 2.673322 4.227642 168 V 2.691297 4.250910 169 V 2.698568 4.367733 170 V 2.704156 4.335491 171 V 2.737025 4.261367 172 V 2.756540 4.301591 173 V 2.833992 4.415669 174 V 2.849224 4.641500 175 V 2.859950 4.635451 176 V 2.945391 4.770600 177 V 3.118533 4.888242 178 V 3.142364 4.867283 179 V 4.014567 10.856358 180 V 4.145395 10.684389 181 V 4.149633 10.153661 182 V 4.251746 10.325532 183 V 4.276329 10.302892 184 V 4.373845 10.564925 185 V 4.412404 10.414873 186 V 4.468024 10.422370 187 V 4.512105 10.458806 188 V 4.677898 10.784163 189 V 4.941088 11.865463 Total kinetic energy from orbitals= 4.958095859977D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.511 0.036 175.136 -1.183 -0.004 128.428 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 -0.001332389 0.021241366 0.022397785 2 1 -0.003583517 -0.005367944 -0.009554362 3 6 -0.001337025 -0.021270653 0.022389302 4 1 -0.003594543 0.005359961 -0.009579966 5 8 -0.007561014 0.017445604 -0.001512396 6 8 -0.007543530 -0.017458387 -0.001548964 7 6 0.021047754 0.000034456 -0.021556800 8 1 -0.000674930 -0.000012674 0.008316206 9 1 -0.007452835 -0.000001217 -0.001845923 10 6 -0.019820502 -0.001090062 -0.007047296 11 1 0.004477477 0.000246330 0.000209735 12 6 0.018804352 -0.018657734 0.000420015 13 1 -0.000346957 0.000823430 -0.002247845 14 6 0.018752472 0.018713621 0.000413749 15 1 -0.000354228 -0.000819501 -0.002235678 16 6 -0.019835533 0.001092654 -0.007022612 17 1 0.004469625 -0.000271847 0.000203594 18 6 -0.000870878 0.008974189 0.012547492 19 1 0.008472799 -0.000239091 -0.003095076 20 1 -0.004655876 -0.001706658 -0.004552273 21 6 -0.000904452 -0.008991487 0.012525949 22 1 0.008488889 0.000243015 -0.003083310 23 1 -0.004645157 0.001712631 -0.004541327 ------------------------------------------------------------------- Cartesian Forces: Max 0.022397785 RMS 0.010082958 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015347202 RMS 0.003646830 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 --- -0.04348 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02292 0.02367 0.02511 Eigenvalues --- 0.02913 0.03109 0.03316 0.03321 0.03727 Eigenvalues --- 0.04193 0.04292 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08245 0.08439 0.08848 0.09479 0.11214 Eigenvalues --- 0.11795 0.12189 0.12733 0.15494 0.16233 Eigenvalues --- 0.16925 0.18887 0.23094 0.23915 0.25540 Eigenvalues --- 0.26083 0.27580 0.28274 0.29851 0.30386 Eigenvalues --- 0.31019 0.32082 0.33256 0.33973 0.35162 Eigenvalues --- 0.35184 0.36042 0.36146 0.38801 0.38928 Eigenvalues --- 0.40716 0.40998 0.43346 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D10 1 0.55253 0.55163 -0.18646 0.18638 0.13891 D23 R2 D3 D7 D54 1 -0.13868 -0.13840 -0.11767 0.11757 -0.11480 RFO step: Lambda0=4.444578912D-03 Lambda=-1.42322106D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190944 RMS(Int)= 0.00050419 Iteration 2 RMS(Cart)= 0.00052631 RMS(Int)= 0.00021447 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02857 0.00228 0.00000 0.00374 0.00374 2.03231 R2 2.64725 0.00408 0.00000 -0.01756 -0.01701 2.63024 R3 2.66924 -0.00856 0.00000 -0.02616 -0.02635 2.64289 R4 4.04967 0.00078 0.00000 0.17544 0.17561 4.22528 R5 2.02838 0.00230 0.00000 0.00382 0.00382 2.03221 R6 2.66881 -0.00856 0.00000 -0.02605 -0.02625 2.64256 R7 4.05482 0.00078 0.00000 0.17481 0.17498 4.22980 R8 2.74466 -0.01322 0.00000 -0.03747 -0.03752 2.70714 R9 2.74449 -0.01322 0.00000 -0.03744 -0.03749 2.70700 R10 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R11 2.07410 -0.00234 0.00000 -0.00115 -0.00142 2.07268 R12 4.29267 0.00203 0.00000 0.05758 0.05764 4.35032 R13 4.29108 0.00202 0.00000 0.05764 0.05770 4.34878 R14 2.05905 -0.00043 0.00000 -0.00089 -0.00089 2.05817 R15 2.62811 0.01534 0.00000 -0.00362 -0.00387 2.62425 R16 2.84874 0.00304 0.00000 0.00830 0.00843 2.85717 R17 2.05098 0.00173 0.00000 0.00360 0.00360 2.05458 R18 2.65754 -0.01365 0.00000 -0.00165 -0.00217 2.65537 R19 2.05104 0.00171 0.00000 0.00358 0.00358 2.05462 R20 2.62785 0.01535 0.00000 -0.00354 -0.00378 2.62407 R21 2.05896 -0.00040 0.00000 -0.00083 -0.00083 2.05813 R22 2.84854 0.00304 0.00000 0.00835 0.00848 2.85702 R23 2.09490 -0.00748 0.00000 -0.01615 -0.01600 2.07890 R24 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R25 2.91201 0.00339 0.00000 0.02076 0.02068 2.93269 R26 2.09496 -0.00749 0.00000 -0.01617 -0.01602 2.07894 R27 2.09784 -0.00669 0.00000 -0.01455 -0.01455 2.08329 A1 2.30080 -0.00511 0.00000 -0.03751 -0.03730 2.26350 A2 1.94067 0.00391 0.00000 0.03391 0.03382 1.97448 A3 1.53390 0.00302 0.00000 0.00476 0.00409 1.53800 A4 1.90582 -0.00244 0.00000 -0.00153 -0.00168 1.90414 A5 1.88129 -0.00062 0.00000 -0.00869 -0.00864 1.87265 A6 1.79123 0.00539 0.00000 0.01993 0.01978 1.81100 A7 2.30156 -0.00511 0.00000 -0.03765 -0.03744 2.26412 A8 1.90613 -0.00242 0.00000 -0.00155 -0.00171 1.90443 A9 1.88050 -0.00064 0.00000 -0.00867 -0.00861 1.87189 A10 1.94115 0.00391 0.00000 0.03387 0.03377 1.97492 A11 1.53226 0.00303 0.00000 0.00506 0.00439 1.53665 A12 1.79099 0.00539 0.00000 0.01998 0.01983 1.81082 A13 1.87451 0.00011 0.00000 -0.00454 -0.00453 1.86998 A14 1.87455 0.00012 0.00000 -0.00451 -0.00451 1.87004 A15 1.86179 0.00452 0.00000 0.01073 0.01080 1.87259 A16 1.88852 0.00114 0.00000 0.01767 0.01731 1.90582 A17 1.89783 -0.00031 0.00000 0.00781 0.00758 1.90540 A18 1.88858 0.00115 0.00000 0.01768 0.01732 1.90589 A19 1.89792 -0.00031 0.00000 0.00780 0.00756 1.90548 A20 2.02283 -0.00536 0.00000 -0.05671 -0.05651 1.96632 A21 1.81224 -0.00011 0.00000 -0.00101 -0.00103 1.81121 A22 1.81206 -0.00011 0.00000 -0.00103 -0.00105 1.81101 A23 1.07250 -0.00008 0.00000 -0.00573 -0.00592 1.06658 A24 1.71070 0.00005 0.00000 0.00499 0.00549 1.71619 A25 1.66950 0.00669 0.00000 0.03123 0.03100 1.70051 A26 1.69787 -0.00310 0.00000 -0.03409 -0.03415 1.66372 A27 2.10630 -0.00135 0.00000 -0.01235 -0.01277 2.09353 A28 2.00361 0.00024 0.00000 0.01007 0.01001 2.01362 A29 2.09735 -0.00051 0.00000 0.00068 0.00118 2.09853 A30 2.11457 -0.00008 0.00000 -0.00846 -0.00854 2.10603 A31 2.05837 -0.00023 0.00000 0.00588 0.00565 2.06402 A32 2.09705 -0.00005 0.00000 -0.00224 -0.00239 2.09466 A33 2.09694 -0.00005 0.00000 -0.00219 -0.00235 2.09459 A34 2.05858 -0.00021 0.00000 0.00589 0.00566 2.06424 A35 2.11451 -0.00010 0.00000 -0.00849 -0.00858 2.10593 A36 1.66851 0.00669 0.00000 0.03133 0.03110 1.69961 A37 1.71095 0.00004 0.00000 0.00507 0.00557 1.71652 A38 1.69661 -0.00309 0.00000 -0.03393 -0.03400 1.66262 A39 2.10644 -0.00134 0.00000 -0.01238 -0.01280 2.09364 A40 2.09788 -0.00052 0.00000 0.00061 0.00111 2.09899 A41 2.00377 0.00024 0.00000 0.01004 0.00999 2.01376 A42 1.91827 -0.00015 0.00000 0.00340 0.00379 1.92207 A43 1.88365 0.00037 0.00000 -0.00511 -0.00515 1.87850 A44 1.96884 -0.00115 0.00000 -0.00091 -0.00128 1.96756 A45 1.84599 -0.00035 0.00000 -0.00170 -0.00182 1.84417 A46 1.93019 0.00092 0.00000 0.00720 0.00701 1.93720 A47 1.91225 0.00040 0.00000 -0.00329 -0.00301 1.90924 A48 2.14602 -0.00066 0.00000 0.00479 0.00493 2.15095 A49 1.96885 -0.00116 0.00000 -0.00095 -0.00131 1.96753 A50 1.91815 -0.00015 0.00000 0.00339 0.00378 1.92192 A51 1.88383 0.00038 0.00000 -0.00507 -0.00511 1.87872 A52 1.93018 0.00093 0.00000 0.00725 0.00707 1.93725 A53 1.91228 0.00039 0.00000 -0.00332 -0.00304 1.90924 A54 1.84592 -0.00035 0.00000 -0.00172 -0.00184 1.84408 A55 2.14696 -0.00067 0.00000 0.00471 0.00485 2.15181 D1 0.00287 -0.00001 0.00000 -0.00050 -0.00049 0.00237 D2 -2.54184 0.00576 0.00000 -0.00411 -0.00405 -2.54589 D3 1.80830 0.00097 0.00000 -0.02228 -0.02196 1.78634 D4 2.54430 -0.00577 0.00000 0.00367 0.00361 2.54791 D5 -0.00041 0.00000 0.00000 0.00006 0.00006 -0.00035 D6 -1.93346 -0.00479 0.00000 -0.01811 -0.01786 -1.95131 D7 -1.80533 -0.00098 0.00000 0.02178 0.02147 -1.78385 D8 1.93316 0.00479 0.00000 0.01817 0.01792 1.95107 D9 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D10 2.70970 -0.00651 0.00000 -0.00796 -0.00820 2.70150 D11 0.03642 0.00083 0.00000 0.01259 0.01250 0.04892 D12 -1.95634 -0.00009 0.00000 0.01344 0.01341 -1.94293 D13 0.81744 0.00211 0.00000 0.01883 0.01895 0.83639 D14 -1.31405 0.00196 0.00000 0.02340 0.02346 -1.29059 D15 2.84941 0.00168 0.00000 0.02275 0.02296 2.87237 D16 -3.13485 -0.00233 0.00000 -0.02197 -0.02166 3.12668 D17 1.01685 -0.00248 0.00000 -0.01739 -0.01714 0.99970 D18 -1.10288 -0.00276 0.00000 -0.01804 -0.01765 -1.12052 D19 -1.12424 -0.00284 0.00000 -0.01798 -0.01798 -1.14222 D20 3.02745 -0.00299 0.00000 -0.01341 -0.01347 3.01399 D21 0.90773 -0.00326 0.00000 -0.01406 -0.01397 0.89376 D22 -0.03577 -0.00082 0.00000 -0.01268 -0.01260 -0.04836 D23 -2.71172 0.00651 0.00000 0.00821 0.00847 -2.70325 D24 1.95611 0.00008 0.00000 -0.01349 -0.01346 1.94265 D25 -1.01696 0.00249 0.00000 0.01744 0.01719 -0.99977 D26 3.13476 0.00234 0.00000 0.02202 0.02170 -3.12672 D27 1.10285 0.00276 0.00000 0.01806 0.01767 1.12052 D28 1.31389 -0.00195 0.00000 -0.02333 -0.02340 1.29049 D29 -0.81757 -0.00211 0.00000 -0.01876 -0.01889 -0.83646 D30 -2.84948 -0.00168 0.00000 -0.02271 -0.02292 -2.87240 D31 -3.02750 0.00299 0.00000 0.01346 0.01352 -3.01398 D32 1.12423 0.00283 0.00000 0.01804 0.01803 1.14226 D33 -0.90768 0.00326 0.00000 0.01408 0.01400 -0.89369 D34 0.05698 0.00152 0.00000 0.02046 0.02050 0.07748 D35 2.08544 0.00575 0.00000 0.05531 0.05563 2.14106 D36 -1.98708 -0.00037 0.00000 0.00159 0.00168 -1.98539 D37 -0.05722 -0.00153 0.00000 -0.02043 -0.02047 -0.07769 D38 -2.08564 -0.00575 0.00000 -0.05527 -0.05559 -2.14123 D39 1.98677 0.00037 0.00000 -0.00155 -0.00164 1.98513 D40 1.56465 0.00246 0.00000 0.00746 0.00741 1.57206 D41 0.45648 0.00258 0.00000 0.01374 0.01389 0.47036 D42 -0.45622 -0.00257 0.00000 -0.01371 -0.01386 -0.47008 D43 -1.56439 -0.00245 0.00000 -0.00744 -0.00739 -1.57178 D44 -2.58746 -0.00006 0.00000 -0.00312 -0.00322 -2.59067 D45 2.58756 0.00006 0.00000 0.00316 0.00325 2.59081 D46 -1.20860 -0.00071 0.00000 -0.02210 -0.02220 -1.23080 D47 0.50887 -0.00079 0.00000 -0.02373 -0.02386 0.48500 D48 1.20971 0.00071 0.00000 0.02211 0.02221 1.23192 D49 -0.50806 0.00079 0.00000 0.02371 0.02384 -0.48421 D50 1.80760 0.00099 0.00000 -0.02031 -0.02017 1.78742 D51 -1.16038 0.00335 0.00000 0.01125 0.01155 -1.14883 D52 0.01325 -0.00297 0.00000 -0.04302 -0.04289 -0.02965 D53 -2.95473 -0.00061 0.00000 -0.01145 -0.01116 -2.96590 D54 -2.69847 0.00133 0.00000 -0.04112 -0.04110 -2.73957 D55 0.61674 0.00369 0.00000 -0.00955 -0.00937 0.60737 D56 -0.98982 0.00238 0.00000 0.01613 0.01588 -0.97395 D57 -2.99507 0.00267 0.00000 0.01917 0.01889 -2.97618 D58 1.17303 0.00265 0.00000 0.02739 0.02697 1.20000 D59 0.79653 0.00094 0.00000 0.00701 0.00703 0.80355 D60 -1.20872 0.00123 0.00000 0.01004 0.01004 -1.19868 D61 2.95938 0.00120 0.00000 0.01827 0.01812 2.97750 D62 -2.75095 -0.00349 0.00000 0.00007 0.00006 -2.75088 D63 1.52699 -0.00320 0.00000 0.00311 0.00307 1.53007 D64 -0.58809 -0.00323 0.00000 0.01134 0.01115 -0.57694 D65 2.96965 -0.00234 0.00000 -0.03178 -0.03205 2.93760 D66 -0.00036 0.00000 0.00000 0.00004 0.00004 -0.00032 D67 -0.00014 0.00000 0.00000 0.00011 0.00011 -0.00003 D68 -2.97015 0.00234 0.00000 0.03193 0.03220 -2.93795 D69 1.15958 -0.00333 0.00000 -0.01111 -0.01141 1.14817 D70 2.95363 0.00062 0.00000 0.01176 0.01147 2.96510 D71 -0.61557 -0.00369 0.00000 0.00947 0.00929 -0.60628 D72 -1.80861 -0.00098 0.00000 0.02038 0.02024 -1.78837 D73 -0.01456 0.00297 0.00000 0.04325 0.04311 0.02855 D74 2.69942 -0.00134 0.00000 0.04095 0.04094 2.74036 D75 -1.17348 -0.00265 0.00000 -0.02745 -0.02702 -1.20050 D76 0.98927 -0.00238 0.00000 -0.01615 -0.01590 0.97338 D77 2.99446 -0.00268 0.00000 -0.01919 -0.01891 2.97555 D78 0.58582 0.00322 0.00000 -0.01120 -0.01102 0.57480 D79 2.74857 0.00349 0.00000 0.00009 0.00011 2.74868 D80 -1.52943 0.00320 0.00000 -0.00295 -0.00291 -1.53234 D81 -2.95952 -0.00120 0.00000 -0.01847 -0.01832 -2.97784 D82 -0.79676 -0.00093 0.00000 -0.00718 -0.00720 -0.80396 D83 1.20842 -0.00123 0.00000 -0.01022 -0.01022 1.19821 D84 1.72072 -0.00040 0.00000 0.02547 0.02549 1.74621 D85 -2.53339 -0.00023 0.00000 0.02024 0.02033 -2.51306 D86 -0.46446 0.00052 0.00000 0.01911 0.01937 -0.44509 D87 0.00134 0.00000 0.00000 -0.00009 -0.00009 0.00125 D88 -2.15477 0.00034 0.00000 -0.00929 -0.00944 -2.16421 D89 2.10034 -0.00001 0.00000 -0.00945 -0.00950 2.09084 D90 2.15762 -0.00034 0.00000 0.00911 0.00927 2.16688 D91 0.00151 0.00000 0.00000 -0.00009 -0.00009 0.00142 D92 -2.02657 -0.00034 0.00000 -0.00024 -0.00014 -2.02671 D93 -2.09741 0.00001 0.00000 0.00928 0.00932 -2.08808 D94 2.02967 0.00035 0.00000 0.00007 -0.00003 2.02964 D95 0.00159 0.00000 0.00000 -0.00008 -0.00008 0.00151 D96 -1.72261 0.00041 0.00000 -0.02535 -0.02537 -1.74798 D97 0.46248 -0.00052 0.00000 -0.01901 -0.01926 0.44322 D98 2.53139 0.00023 0.00000 -0.02014 -0.02024 2.51115 Item Value Threshold Converged? Maximum Force 0.015347 0.000450 NO RMS Force 0.003647 0.000300 NO Maximum Displacement 0.121817 0.001800 NO RMS Displacement 0.031912 0.001200 NO Predicted change in Energy=-4.917479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689422 0.696808 -1.002595 2 1 0 -0.420037 1.384548 -1.784290 3 6 0 -0.689424 -0.695053 -1.004260 4 1 0 -0.418339 -1.381403 -1.786510 5 8 0 -1.746411 -1.153937 -0.211998 6 8 0 -1.746923 1.153473 -0.209428 7 6 0 -2.384050 -0.000953 0.350380 8 1 0 -3.445262 -0.000907 0.067011 9 1 0 -2.236875 -0.002171 1.437275 10 6 0 1.133936 1.360199 0.108539 11 1 0 0.997373 2.436037 0.007852 12 6 0 2.071966 0.703836 -0.677432 13 1 0 2.655809 1.248571 -1.415322 14 6 0 2.072913 -0.701326 -0.678340 15 1 0 2.657494 -1.244265 -1.416992 16 6 0 1.136194 -1.360188 0.106935 17 1 0 1.000618 -2.435949 0.004308 18 6 0 0.709758 0.774764 1.436443 19 1 0 -0.275797 1.168432 1.726180 20 1 0 1.413218 1.140335 2.202496 21 6 0 0.710108 -0.777148 1.435193 22 1 0 -0.275675 -1.171780 1.722896 23 1 0 1.412582 -1.143636 2.201722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075454 0.000000 3 C 1.391862 2.237355 0.000000 4 H 2.237626 2.765952 1.075397 0.000000 5 O 2.273219 3.267304 1.398383 2.072342 0.000000 6 O 1.398558 2.072248 2.273128 3.267708 2.307411 7 C 2.277975 3.214618 2.277845 3.214958 1.432559 8 H 3.037354 3.807727 3.037121 3.808355 2.072057 9 H 2.972566 3.949983 2.972504 3.949954 2.070561 10 C 2.235921 2.449127 2.964291 3.676567 3.836668 11 H 2.625109 2.515244 3.697753 4.449362 4.523781 12 C 2.780476 2.810442 3.112713 3.432185 4.271763 13 H 3.415458 3.100880 3.890659 4.062626 5.157477 14 C 3.112943 3.433481 2.781504 2.810139 3.874218 15 H 3.891187 4.064082 3.416701 3.100984 4.566679 16 C 2.965664 3.678609 2.238311 2.449930 2.907520 17 H 3.699224 4.451240 2.627579 2.516453 3.039163 18 C 2.812950 3.467188 3.174129 4.038450 3.531290 19 H 2.799951 3.520072 3.331511 4.342921 3.363427 20 H 3.858810 4.394874 4.251239 5.062206 4.590939 21 C 3.173964 4.039211 2.813602 3.466683 2.981560 22 H 3.330332 4.342350 2.799256 3.518555 2.430474 23 H 4.251271 5.063447 3.859789 4.394860 3.975599 6 7 8 9 10 6 O 0.000000 7 C 1.432485 0.000000 8 H 2.072044 1.098394 0.000000 9 H 2.070555 1.096815 1.826971 0.000000 10 C 2.905717 3.779874 4.777384 3.870912 0.000000 11 H 3.036995 4.182136 5.067465 4.295168 1.089135 12 C 3.873644 4.627008 5.611655 4.851448 1.388691 13 H 4.565881 5.484449 6.401685 5.800002 2.156550 14 C 4.272154 4.627451 5.612165 4.851692 2.398070 15 H 5.158125 5.485125 6.402487 5.800387 3.381081 16 C 3.838091 3.781389 4.779015 3.871900 2.720389 17 H 4.525330 4.183891 5.069439 4.296281 3.799918 18 C 2.981206 3.369408 4.443107 3.047339 1.511949 19 H 2.431258 2.775791 3.763736 2.302088 2.154271 20 H 3.975429 4.376312 5.428403 3.900521 2.123910 21 C 3.531158 3.369438 4.443149 3.047180 2.551058 22 H 3.362328 2.774866 3.762869 2.301276 3.317238 23 H 4.590515 4.375797 5.427842 3.899469 3.275400 11 12 13 14 15 11 H 0.000000 12 C 2.150555 0.000000 13 H 2.487149 1.087239 0.000000 14 C 3.386841 1.405163 2.164488 0.000000 15 H 4.281450 2.164461 2.492837 1.087256 0.000000 16 C 3.800055 2.398145 3.381142 1.388596 2.156420 17 H 4.871989 3.386858 4.281436 2.150522 2.487056 18 C 2.209847 2.515772 3.484848 2.917078 4.001531 19 H 2.486048 3.391930 4.297646 3.846316 4.929993 20 H 2.582292 2.986380 3.826794 3.482259 4.509461 21 C 3.527660 2.917389 4.001840 2.515951 3.485036 22 H 4.192657 3.845898 4.929514 3.391626 4.297399 23 H 4.218948 3.483887 4.511238 2.987714 3.828188 16 17 18 19 20 16 C 0.000000 17 H 1.089116 0.000000 18 C 2.550972 3.527646 0.000000 19 H 3.318070 4.193523 1.100109 0.000000 20 H 3.274253 4.218065 1.102423 1.755117 0.000000 21 C 1.511871 2.209853 1.551913 2.200446 2.181710 22 H 2.154113 2.486079 2.200492 2.340214 2.903145 23 H 2.124010 2.582327 2.181713 2.902140 2.283971 21 22 23 21 C 0.000000 22 H 1.100125 0.000000 23 H 1.102428 1.755072 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698252 0.696770 -0.993255 2 1 0 -0.440094 1.384420 -1.778808 3 6 0 -0.698376 -0.695091 -0.994792 4 1 0 -0.438623 -1.381531 -1.780799 5 8 0 -1.743886 -1.153828 -0.187362 6 8 0 -1.744199 1.153582 -0.184996 7 6 0 -2.373286 -0.000748 0.384027 8 1 0 -3.438466 -0.000651 0.115957 9 1 0 -2.210487 -0.001878 1.468692 10 6 0 1.140952 1.360130 0.091467 11 1 0 1.003029 2.435969 -0.007342 12 6 0 2.067530 0.703629 -0.707860 13 1 0 2.640732 1.248256 -1.454123 14 6 0 2.068364 -0.701533 -0.708653 15 1 0 2.642218 -1.244580 -1.455590 16 6 0 1.142995 -1.360257 0.090080 17 1 0 1.005881 -2.436018 -0.010487 18 6 0 0.735883 0.774846 1.425390 19 1 0 -0.245372 1.168611 1.729243 20 1 0 1.450319 1.140436 2.181209 21 6 0 0.736106 -0.777067 1.424278 22 1 0 -0.245462 -1.171602 1.726172 23 1 0 1.449511 -1.143535 2.180653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063085 1.0592921 0.9900418 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 656.3090419158 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= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_exo_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000047 -0.006232 0.000034 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486809899 A.U. after 13 cycles NFock= 13 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 0.000806853 0.009564087 0.009135879 2 1 -0.001623147 -0.002793589 -0.004252835 3 6 0.000834554 -0.009582858 0.009143490 4 1 -0.001644147 0.002792630 -0.004264620 5 8 -0.004073183 0.005753791 -0.001396434 6 8 -0.004069783 -0.005755355 -0.001406940 7 6 0.007259180 0.000012461 -0.007844834 8 1 -0.000425173 -0.000005245 0.003744589 9 1 -0.003960222 -0.000002345 0.000138034 10 6 -0.008652803 -0.000581111 -0.003677151 11 1 0.002393570 0.000223196 0.000485718 12 6 0.008280026 -0.006047772 0.001191640 13 1 -0.000579944 0.000240939 -0.001148658 14 6 0.008261690 0.006065841 0.001190821 15 1 -0.000581479 -0.000240014 -0.001143483 16 6 -0.008671056 0.000590438 -0.003678249 17 1 0.002394148 -0.000231462 0.000484031 18 6 0.000213599 0.002874913 0.004864743 19 1 0.003323209 0.000541340 -0.001804748 20 1 -0.001512527 -0.000581097 -0.001410848 21 6 0.000202989 -0.002884107 0.004856994 22 1 0.003331025 -0.000537358 -0.001798161 23 1 -0.001507380 0.000582675 -0.001408978 ------------------------------------------------------------------- Cartesian Forces: Max 0.009582858 RMS 0.004109037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005768033 RMS 0.001411117 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 --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02909 0.03108 0.03316 0.03321 0.03727 Eigenvalues --- 0.04172 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08242 0.08400 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12181 0.12728 0.15492 0.16237 Eigenvalues --- 0.16922 0.18900 0.23091 0.23913 0.25535 Eigenvalues --- 0.26075 0.27577 0.28270 0.29836 0.30385 Eigenvalues --- 0.31001 0.32081 0.33289 0.33984 0.35162 Eigenvalues --- 0.35185 0.36042 0.36146 0.38801 0.38927 Eigenvalues --- 0.40713 0.40997 0.43290 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D10 1 0.55623 0.55538 -0.18266 0.18261 0.14318 D23 R2 D3 D7 D54 1 -0.14300 -0.13457 -0.11438 0.11432 -0.11017 RFO step: Lambda0=7.706463120D-04 Lambda=-3.69768014D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02755815 RMS(Int)= 0.00035441 Iteration 2 RMS(Cart)= 0.00034833 RMS(Int)= 0.00016703 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03231 0.00090 0.00000 0.00286 0.00286 2.03518 R2 2.63024 0.00241 0.00000 -0.00820 -0.00778 2.62246 R3 2.64289 -0.00220 0.00000 -0.01159 -0.01159 2.63130 R4 4.22528 0.00083 0.00000 0.12966 0.12979 4.35507 R5 2.03221 0.00091 0.00000 0.00296 0.00296 2.03516 R6 2.64256 -0.00220 0.00000 -0.01137 -0.01136 2.63120 R7 4.22980 0.00083 0.00000 0.12740 0.12754 4.35733 R8 2.70714 -0.00402 0.00000 -0.01501 -0.01512 2.69202 R9 2.70700 -0.00402 0.00000 -0.01494 -0.01505 2.69195 R10 2.07566 -0.00056 0.00000 0.00031 0.00031 2.07598 R11 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 R12 4.35032 0.00153 0.00000 0.07381 0.07381 4.42412 R13 4.34878 0.00153 0.00000 0.07399 0.07399 4.42277 R14 2.05817 -0.00012 0.00000 -0.00022 -0.00022 2.05794 R15 2.62425 0.00577 0.00000 -0.00483 -0.00496 2.61929 R16 2.85717 0.00125 0.00000 0.00504 0.00508 2.86225 R17 2.05458 0.00059 0.00000 0.00192 0.00192 2.05651 R18 2.65537 -0.00455 0.00000 0.00384 0.00357 2.65894 R19 2.05462 0.00058 0.00000 0.00190 0.00190 2.05651 R20 2.62407 0.00577 0.00000 -0.00468 -0.00481 2.61925 R21 2.05813 -0.00011 0.00000 -0.00019 -0.00019 2.05794 R22 2.85702 0.00125 0.00000 0.00514 0.00519 2.86221 R23 2.07890 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R24 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R25 2.93269 0.00133 0.00000 0.01206 0.01199 2.94468 R26 2.07894 -0.00230 0.00000 -0.00848 -0.00848 2.07046 R27 2.08329 -0.00213 0.00000 -0.00675 -0.00675 2.07653 A1 2.26350 -0.00236 0.00000 -0.03634 -0.03616 2.22734 A2 1.97448 0.00161 0.00000 0.02163 0.02117 1.99565 A3 1.53800 0.00144 0.00000 0.00781 0.00730 1.54530 A4 1.90414 -0.00096 0.00000 -0.00053 -0.00076 1.90338 A5 1.87265 -0.00033 0.00000 -0.00674 -0.00673 1.86592 A6 1.81100 0.00234 0.00000 0.03131 0.03124 1.84224 A7 2.26412 -0.00235 0.00000 -0.03675 -0.03657 2.22756 A8 1.90443 -0.00095 0.00000 -0.00072 -0.00097 1.90345 A9 1.87189 -0.00033 0.00000 -0.00633 -0.00631 1.86558 A10 1.97492 0.00161 0.00000 0.02141 0.02090 1.99582 A11 1.53665 0.00144 0.00000 0.00871 0.00822 1.54487 A12 1.81082 0.00234 0.00000 0.03150 0.03143 1.84225 A13 1.86998 0.00008 0.00000 -0.00300 -0.00315 1.86683 A14 1.87004 0.00008 0.00000 -0.00303 -0.00319 1.86685 A15 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A16 1.90582 0.00048 0.00000 0.01022 0.01014 1.91596 A17 1.90540 -0.00011 0.00000 0.01092 0.01097 1.91637 A18 1.90589 0.00048 0.00000 0.01018 0.01010 1.91599 A19 1.90548 -0.00011 0.00000 0.01088 0.01093 1.91641 A20 1.96632 -0.00221 0.00000 -0.04335 -0.04332 1.92300 A21 1.81121 -0.00015 0.00000 -0.00278 -0.00278 1.80843 A22 1.81101 -0.00015 0.00000 -0.00282 -0.00281 1.80820 A23 1.06658 -0.00019 0.00000 -0.00784 -0.00793 1.05866 A24 1.71619 0.00019 0.00000 0.01634 0.01656 1.73275 A25 1.70051 0.00292 0.00000 0.02239 0.02226 1.72277 A26 1.66372 -0.00130 0.00000 -0.02563 -0.02559 1.63813 A27 2.09353 -0.00069 0.00000 -0.01165 -0.01207 2.08146 A28 2.01362 0.00020 0.00000 0.00487 0.00497 2.01860 A29 2.09853 -0.00030 0.00000 0.00106 0.00129 2.09983 A30 2.10603 -0.00008 0.00000 -0.00661 -0.00683 2.09919 A31 2.06402 -0.00015 0.00000 0.00353 0.00340 2.06742 A32 2.09466 0.00001 0.00000 -0.00357 -0.00385 2.09081 A33 2.09459 0.00001 0.00000 -0.00351 -0.00379 2.09080 A34 2.06424 -0.00014 0.00000 0.00341 0.00329 2.06753 A35 2.10593 -0.00008 0.00000 -0.00657 -0.00679 2.09914 A36 1.69961 0.00292 0.00000 0.02285 0.02273 1.72234 A37 1.71652 0.00018 0.00000 0.01643 0.01666 1.73318 A38 1.66262 -0.00130 0.00000 -0.02519 -0.02516 1.63746 A39 2.09364 -0.00069 0.00000 -0.01174 -0.01218 2.08146 A40 2.09899 -0.00030 0.00000 0.00086 0.00109 2.10008 A41 2.01376 0.00020 0.00000 0.00478 0.00488 2.01863 A42 1.92207 -0.00001 0.00000 -0.00741 -0.00716 1.91491 A43 1.87850 0.00009 0.00000 -0.00031 -0.00034 1.87816 A44 1.96756 -0.00039 0.00000 -0.00011 -0.00030 1.96726 A45 1.84417 -0.00013 0.00000 -0.00042 -0.00048 1.84369 A46 1.93720 0.00030 0.00000 0.01024 0.01010 1.94730 A47 1.90924 0.00015 0.00000 -0.00232 -0.00216 1.90709 A48 2.15095 0.00000 0.00000 0.00526 0.00508 2.15602 A49 1.96753 -0.00039 0.00000 -0.00012 -0.00031 1.96723 A50 1.92192 -0.00001 0.00000 -0.00742 -0.00717 1.91475 A51 1.87872 0.00009 0.00000 -0.00034 -0.00038 1.87834 A52 1.93725 0.00030 0.00000 0.01024 0.01011 1.94735 A53 1.90924 0.00015 0.00000 -0.00231 -0.00215 1.90709 A54 1.84408 -0.00013 0.00000 -0.00037 -0.00044 1.84364 A55 2.15181 0.00000 0.00000 0.00508 0.00491 2.15672 D1 0.00237 -0.00001 0.00000 -0.00158 -0.00156 0.00081 D2 -2.54589 0.00262 0.00000 0.01948 0.01935 -2.52654 D3 1.78634 0.00052 0.00000 -0.01355 -0.01350 1.77283 D4 2.54791 -0.00263 0.00000 -0.02079 -0.02064 2.52727 D5 -0.00035 0.00000 0.00000 0.00027 0.00027 -0.00008 D6 -1.95131 -0.00210 0.00000 -0.03276 -0.03258 -1.98389 D7 -1.78385 -0.00053 0.00000 0.01191 0.01188 -1.77197 D8 1.95107 0.00210 0.00000 0.03298 0.03279 1.98387 D9 0.00011 0.00000 0.00000 -0.00005 -0.00006 0.00005 D10 2.70150 -0.00289 0.00000 -0.00940 -0.00990 2.69160 D11 0.04892 0.00057 0.00000 0.02663 0.02665 0.07557 D12 -1.94293 0.00020 0.00000 0.01923 0.01915 -1.92378 D13 0.83639 0.00107 0.00000 0.02333 0.02357 0.85996 D14 -1.29059 0.00100 0.00000 0.02577 0.02582 -1.26477 D15 2.87237 0.00104 0.00000 0.02583 0.02598 2.89835 D16 3.12668 -0.00097 0.00000 -0.01417 -0.01384 3.11285 D17 0.99970 -0.00104 0.00000 -0.01173 -0.01158 0.98812 D18 -1.12052 -0.00101 0.00000 -0.01167 -0.01143 -1.13195 D19 -1.14222 -0.00111 0.00000 -0.00316 -0.00305 -1.14526 D20 3.01399 -0.00118 0.00000 -0.00072 -0.00079 3.01319 D21 0.89376 -0.00115 0.00000 -0.00065 -0.00064 0.89312 D22 -0.04836 -0.00057 0.00000 -0.02707 -0.02709 -0.07545 D23 -2.70325 0.00289 0.00000 0.01046 0.01100 -2.69226 D24 1.94265 -0.00021 0.00000 -0.01918 -0.01910 1.92355 D25 -0.99977 0.00105 0.00000 0.01181 0.01167 -0.98810 D26 -3.12672 0.00098 0.00000 0.01423 0.01390 -3.11283 D27 1.12052 0.00101 0.00000 0.01173 0.01149 1.13201 D28 1.29049 -0.00100 0.00000 -0.02566 -0.02570 1.26479 D29 -0.83646 -0.00107 0.00000 -0.02324 -0.02348 -0.85994 D30 -2.87240 -0.00103 0.00000 -0.02574 -0.02589 -2.89829 D31 -3.01398 0.00119 0.00000 0.00078 0.00087 -3.01311 D32 1.14226 0.00112 0.00000 0.00320 0.00309 1.14535 D33 -0.89369 0.00115 0.00000 0.00069 0.00068 -0.89300 D34 0.07748 0.00102 0.00000 0.04315 0.04332 0.12080 D35 2.14106 0.00278 0.00000 0.06261 0.06268 2.20374 D36 -1.98539 0.00028 0.00000 0.02249 0.02251 -1.96288 D37 -0.07769 -0.00103 0.00000 -0.04299 -0.04316 -0.12084 D38 -2.14123 -0.00278 0.00000 -0.06248 -0.06254 -2.20377 D39 1.98513 -0.00028 0.00000 -0.02230 -0.02232 1.96281 D40 1.57206 0.00082 0.00000 0.00361 0.00358 1.57564 D41 0.47036 0.00106 0.00000 0.01262 0.01266 0.48302 D42 -0.47008 -0.00106 0.00000 -0.01270 -0.01275 -0.48282 D43 -1.57178 -0.00082 0.00000 -0.00370 -0.00367 -1.57545 D44 -2.59067 -0.00012 0.00000 -0.00450 -0.00454 -2.59521 D45 2.59081 0.00012 0.00000 0.00450 0.00454 2.59535 D46 -1.23080 -0.00048 0.00000 -0.02857 -0.02857 -1.25937 D47 0.48500 -0.00060 0.00000 -0.03169 -0.03167 0.45333 D48 1.23192 0.00048 0.00000 0.02841 0.02841 1.26033 D49 -0.48421 0.00060 0.00000 0.03146 0.03145 -0.45277 D50 1.78742 0.00026 0.00000 -0.02866 -0.02865 1.75877 D51 -1.14883 0.00144 0.00000 0.00826 0.00837 -1.14046 D52 -0.02965 -0.00160 0.00000 -0.05884 -0.05866 -0.08831 D53 -2.96590 -0.00042 0.00000 -0.02193 -0.02165 -2.98754 D54 -2.73957 0.00045 0.00000 -0.04488 -0.04487 -2.78443 D55 0.60737 0.00163 0.00000 -0.00797 -0.00785 0.59952 D56 -0.97395 0.00100 0.00000 0.01196 0.01188 -0.96207 D57 -2.97618 0.00111 0.00000 0.01647 0.01632 -2.95986 D58 1.20000 0.00110 0.00000 0.01964 0.01943 1.21942 D59 0.80355 0.00059 0.00000 0.01835 0.01847 0.82203 D60 -1.19868 0.00070 0.00000 0.02285 0.02291 -1.17577 D61 2.97750 0.00069 0.00000 0.02603 0.02602 3.00352 D62 -2.75088 -0.00157 0.00000 0.00112 0.00114 -2.74974 D63 1.53007 -0.00147 0.00000 0.00563 0.00558 1.53565 D64 -0.57694 -0.00147 0.00000 0.00881 0.00869 -0.56825 D65 2.93760 -0.00118 0.00000 -0.03689 -0.03706 2.90054 D66 -0.00032 0.00000 0.00000 0.00025 0.00025 -0.00007 D67 -0.00003 0.00000 0.00000 0.00015 0.00015 0.00011 D68 -2.93795 0.00118 0.00000 0.03730 0.03745 -2.90050 D69 1.14817 -0.00144 0.00000 -0.00806 -0.00818 1.14000 D70 2.96510 0.00042 0.00000 0.02250 0.02222 2.98731 D71 -0.60628 -0.00163 0.00000 0.00741 0.00729 -0.59899 D72 -1.78837 -0.00026 0.00000 0.02896 0.02894 -1.75943 D73 0.02855 0.00160 0.00000 0.05952 0.05933 0.08789 D74 2.74036 -0.00045 0.00000 0.04443 0.04441 2.78477 D75 -1.20050 -0.00111 0.00000 -0.01967 -0.01945 -1.21995 D76 0.97338 -0.00100 0.00000 -0.01199 -0.01191 0.96147 D77 2.97555 -0.00111 0.00000 -0.01647 -0.01632 2.95922 D78 0.57480 0.00147 0.00000 -0.00807 -0.00794 0.56685 D79 2.74868 0.00158 0.00000 -0.00039 -0.00041 2.74828 D80 -1.53234 0.00147 0.00000 -0.00487 -0.00482 -1.53716 D81 -2.97784 -0.00069 0.00000 -0.02636 -0.02634 -3.00419 D82 -0.80396 -0.00059 0.00000 -0.01868 -0.01881 -0.82277 D83 1.19821 -0.00070 0.00000 -0.02316 -0.02322 1.17498 D84 1.74621 0.00017 0.00000 0.02768 0.02771 1.77393 D85 -2.51306 0.00020 0.00000 0.02346 0.02357 -2.48949 D86 -0.44509 0.00046 0.00000 0.02584 0.02606 -0.41903 D87 0.00125 0.00000 0.00000 -0.00040 -0.00040 0.00085 D88 -2.16421 0.00007 0.00000 0.00162 0.00153 -2.16269 D89 2.09084 -0.00004 0.00000 -0.00249 -0.00254 2.08831 D90 2.16688 -0.00007 0.00000 -0.00240 -0.00231 2.16457 D91 0.00142 0.00000 0.00000 -0.00039 -0.00039 0.00103 D92 -2.02671 -0.00011 0.00000 -0.00449 -0.00445 -2.03116 D93 -2.08808 0.00003 0.00000 0.00165 0.00169 -2.08639 D94 2.02964 0.00011 0.00000 0.00366 0.00362 2.03326 D95 0.00151 0.00000 0.00000 -0.00045 -0.00045 0.00106 D96 -1.74798 -0.00017 0.00000 -0.02712 -0.02715 -1.77514 D97 0.44322 -0.00046 0.00000 -0.02529 -0.02552 0.41770 D98 2.51115 -0.00020 0.00000 -0.02288 -0.02299 2.48817 Item Value Threshold Converged? Maximum Force 0.005768 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.118400 0.001800 NO RMS Displacement 0.027517 0.001200 NO Predicted change in Energy=-1.627056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731572 0.694569 -1.002128 2 1 0 -0.455697 1.352799 -1.808657 3 6 0 -0.731298 -0.693177 -1.003532 4 1 0 -0.454560 -1.349849 -1.811024 5 8 0 -1.797487 -1.148856 -0.232627 6 8 0 -1.798069 1.148179 -0.230333 7 6 0 -2.415260 -0.001045 0.342045 8 1 0 -3.488903 -0.001097 0.109390 9 1 0 -2.263369 -0.002110 1.429264 10 6 0 1.169129 1.364137 0.115999 11 1 0 1.060027 2.443166 0.017244 12 6 0 2.111145 0.704824 -0.658015 13 1 0 2.676297 1.246438 -1.414033 14 6 0 2.111944 -0.702227 -0.659039 15 1 0 2.677799 -1.242092 -1.415783 16 6 0 1.170799 -1.363852 0.114027 17 1 0 1.062850 -2.442832 0.013485 18 6 0 0.721009 0.778009 1.438789 19 1 0 -0.262046 1.180413 1.707297 20 1 0 1.410940 1.140088 2.213625 21 6 0 0.721322 -0.780246 1.437444 22 1 0 -0.261826 -1.183563 1.704236 23 1 0 1.410576 -1.143391 2.212387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076969 0.000000 3 C 1.387747 2.215897 0.000000 4 H 2.216008 2.702649 1.076961 0.000000 5 O 2.264183 3.246930 1.392372 2.082112 0.000000 6 O 1.392424 2.082052 2.264162 3.247113 2.297036 7 C 2.263954 3.209097 2.263925 3.209256 1.424556 8 H 3.053244 3.835659 3.053188 3.835930 2.072489 9 H 2.956929 3.948112 2.956909 3.948120 2.072185 10 C 2.304603 2.518827 3.016209 3.703445 3.903522 11 H 2.703061 2.611557 3.753328 4.474762 4.596786 12 C 2.863488 2.886612 3.186420 3.483382 4.346780 13 H 3.476750 3.158548 3.942374 4.086633 5.210364 14 C 3.186586 3.483896 2.864050 2.886768 3.957898 15 H 3.942788 4.087372 3.477528 3.159035 4.629983 16 C 3.016939 3.704376 2.305801 2.519487 2.996184 17 H 3.754292 4.475825 2.704549 2.612658 3.149043 18 C 2.841660 3.501561 3.199769 4.058452 3.584587 19 H 2.792398 3.525500 3.328533 4.337957 3.397996 20 H 3.889718 4.439406 4.277866 5.087010 4.638686 21 C 3.199609 4.058624 2.841840 3.501385 3.044571 22 H 3.327528 4.337180 2.791574 3.524464 2.472022 23 H 4.277850 5.087507 3.890045 4.439503 4.033582 6 7 8 9 10 6 O 0.000000 7 C 1.424521 0.000000 8 H 2.072479 1.098561 0.000000 9 H 2.072180 1.097778 1.801111 0.000000 10 C 2.995137 3.842222 4.853985 3.920885 0.000000 11 H 3.147538 4.261137 5.164850 4.360979 1.089017 12 C 3.957452 4.689000 5.696295 4.898251 1.386069 13 H 4.629335 5.528470 6.472005 5.834681 2.150908 14 C 4.346952 4.689286 5.696626 4.898422 2.399884 15 H 5.210766 5.528962 6.472591 5.834980 3.378590 16 C 3.904237 3.843054 4.854889 3.921441 2.727990 17 H 4.597789 4.262338 5.166209 4.361798 3.809832 18 C 3.044461 3.412617 4.483042 3.084670 1.514639 19 H 2.472815 2.809998 3.789707 2.341145 2.148080 20 H 4.033699 4.409626 5.453307 3.926879 2.123370 21 C 3.584359 3.412507 4.482945 3.084468 2.558344 22 H 3.397001 2.809126 3.788902 2.340430 3.325794 23 H 4.638272 4.409098 5.452735 3.926025 3.277321 11 12 13 14 15 11 H 0.000000 12 C 2.140714 0.000000 13 H 2.468408 1.088257 0.000000 14 C 3.384875 1.407051 2.164671 0.000000 15 H 4.272222 2.164669 2.488531 1.088260 0.000000 16 C 3.809859 2.399942 3.378625 1.386050 2.150859 17 H 4.886000 3.384904 4.272204 2.140700 2.468329 18 C 2.215507 2.516829 3.490154 2.920048 4.007296 19 H 2.489719 3.384217 4.287297 3.844438 4.925937 20 H 2.577836 2.987651 3.843480 3.483924 4.522424 21 C 3.538654 2.920273 4.007530 2.516974 3.490274 22 H 4.212647 3.844116 4.925553 3.384012 4.287114 23 H 4.219588 3.485097 4.523743 2.988583 3.844375 16 17 18 19 20 16 C 0.000000 17 H 1.089018 0.000000 18 C 2.558296 3.538667 0.000000 19 H 3.326385 4.213342 1.095637 0.000000 20 H 3.276536 4.218897 1.098852 1.748392 0.000000 21 C 1.514615 2.215512 1.558256 2.209981 2.183050 22 H 2.147949 2.489812 2.210021 2.363978 2.908088 23 H 2.123489 2.577718 2.183056 2.907377 2.283479 21 22 23 21 C 0.000000 22 H 1.095638 0.000000 23 H 1.098854 1.748359 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747740 0.694289 -0.982441 2 1 0 -0.493901 1.352097 -1.796516 3 6 0 -0.747784 -0.693457 -0.983218 4 1 0 -0.493374 -1.350552 -1.797679 5 8 0 -1.792575 -1.148560 -0.183223 6 8 0 -1.792630 1.148476 -0.181963 7 6 0 -2.394163 -0.000358 0.407611 8 1 0 -3.473769 -0.000286 0.204417 9 1 0 -2.212583 -0.000966 1.490267 10 6 0 1.182976 1.363955 0.082961 11 1 0 1.071430 2.442962 -0.013265 12 6 0 2.103330 0.704091 -0.716235 13 1 0 2.647695 1.245243 -1.487679 14 6 0 2.103817 -0.702960 -0.716638 15 1 0 2.648648 -1.243288 -1.488334 16 6 0 1.184041 -1.364036 0.082190 17 1 0 1.073164 -2.443037 -0.014869 18 6 0 0.771095 0.778519 1.417784 19 1 0 -0.204164 1.181254 1.712903 20 1 0 1.482039 1.140799 2.173288 21 6 0 0.771057 -0.779736 1.417142 22 1 0 -0.204506 -1.182722 1.710915 23 1 0 1.481181 -1.142679 2.173103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097612 1.0248222 0.9594060 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 652.1204091113 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= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_exo_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000189 -0.005304 0.000059 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546086 A.U. after 13 cycles NFock= 13 Conv=0.63D-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 0.000537659 0.001378829 0.001112530 2 1 -0.000286931 -0.000357117 -0.000555557 3 6 0.000534174 -0.001384938 0.001110714 4 1 -0.000293301 0.000358132 -0.000551474 5 8 -0.001351978 0.000041010 -0.000356824 6 8 -0.001359204 -0.000041262 -0.000358680 7 6 -0.000132145 -0.000001051 -0.000641767 8 1 -0.000049825 -0.000001210 0.000216416 9 1 -0.000256007 -0.000000319 0.000346703 10 6 -0.000996696 0.000066221 -0.000512002 11 1 0.000300970 0.000082742 0.000331613 12 6 0.001329516 -0.000252706 -0.000008110 13 1 0.000002289 -0.000008972 -0.000053040 14 6 0.001316681 0.000250025 0.000004377 15 1 0.000001057 0.000008926 -0.000054145 16 6 -0.000990426 -0.000052528 -0.000517882 17 1 0.000295026 -0.000081563 0.000328161 18 6 0.000471512 -0.000038996 0.000452812 19 1 0.000233151 0.000224348 -0.000415564 20 1 -0.000007187 -0.000012919 0.000043331 21 6 0.000471409 0.000034147 0.000444969 22 1 0.000233206 -0.000222957 -0.000407120 23 1 -0.000002948 0.000012157 0.000040539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384938 RMS 0.000544493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020246 RMS 0.000249486 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 --- -0.04111 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02903 0.03108 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05472 0.06222 0.06463 Eigenvalues --- 0.08233 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15484 0.16227 Eigenvalues --- 0.16912 0.18888 0.23044 0.23906 0.25521 Eigenvalues --- 0.26043 0.27575 0.28250 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33290 0.33977 0.35161 Eigenvalues --- 0.35185 0.36041 0.36145 0.38801 0.38926 Eigenvalues --- 0.40705 0.40979 0.43201 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D23 1 0.55834 0.55786 0.18003 -0.17990 -0.14543 D10 R2 D7 D3 D71 1 0.14540 -0.13256 0.11205 -0.11188 0.10534 RFO step: Lambda0=3.154869540D-06 Lambda=-2.25004186D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00859804 RMS(Int)= 0.00007709 Iteration 2 RMS(Cart)= 0.00006903 RMS(Int)= 0.00004376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03518 0.00012 0.00000 0.00055 0.00055 2.03573 R2 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R3 2.63130 0.00053 0.00000 0.00089 0.00096 2.63226 R4 4.35507 0.00064 0.00000 0.02518 0.02521 4.38028 R5 2.03516 0.00012 0.00000 0.00061 0.00061 2.03577 R6 2.63120 0.00053 0.00000 0.00118 0.00125 2.63245 R7 4.35733 0.00064 0.00000 0.02178 0.02181 4.37914 R8 2.69202 -0.00013 0.00000 0.00074 0.00071 2.69273 R9 2.69195 -0.00013 0.00000 0.00086 0.00083 2.69278 R10 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R11 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R12 4.42412 0.00052 0.00000 -0.00082 -0.00084 4.42328 R13 4.42277 0.00052 0.00000 0.00051 0.00050 4.42327 R14 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R15 2.61929 0.00102 0.00000 0.00039 0.00039 2.61968 R16 2.86225 0.00009 0.00000 0.00068 0.00065 2.86290 R17 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R18 2.65894 -0.00008 0.00000 0.00190 0.00189 2.66084 R19 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R20 2.61925 0.00101 0.00000 0.00053 0.00053 2.61978 R21 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R22 2.86221 0.00009 0.00000 0.00080 0.00077 2.86298 R23 2.07045 0.00016 0.00000 -0.00018 -0.00023 2.07022 R24 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R25 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R26 2.07046 0.00016 0.00000 -0.00021 -0.00026 2.07020 R27 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 A1 2.22734 -0.00024 0.00000 -0.00771 -0.00771 2.21963 A2 1.99565 0.00010 0.00000 -0.00062 -0.00068 1.99497 A3 1.54530 0.00015 0.00000 -0.00055 -0.00059 1.54470 A4 1.90338 -0.00017 0.00000 -0.00067 -0.00078 1.90260 A5 1.86592 -0.00010 0.00000 -0.00177 -0.00178 1.86414 A6 1.84224 0.00054 0.00000 0.01947 0.01951 1.86175 A7 2.22756 -0.00024 0.00000 -0.00821 -0.00821 2.21935 A8 1.90345 -0.00017 0.00000 -0.00093 -0.00105 1.90240 A9 1.86558 -0.00011 0.00000 -0.00112 -0.00112 1.86446 A10 1.99582 0.00010 0.00000 -0.00095 -0.00102 1.99480 A11 1.54487 0.00016 0.00000 0.00046 0.00043 1.54530 A12 1.84225 0.00054 0.00000 0.01959 0.01963 1.86188 A13 1.86683 -0.00004 0.00000 -0.00113 -0.00135 1.86548 A14 1.86685 -0.00004 0.00000 -0.00118 -0.00140 1.86544 A15 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87363 A16 1.91596 -0.00005 0.00000 -0.00018 -0.00014 1.91582 A17 1.91637 -0.00023 0.00000 0.00265 0.00276 1.91913 A18 1.91599 -0.00005 0.00000 -0.00026 -0.00023 1.91576 A19 1.91641 -0.00023 0.00000 0.00256 0.00267 1.91908 A20 1.92300 0.00018 0.00000 -0.00304 -0.00311 1.91989 A21 1.80843 0.00013 0.00000 0.01422 0.01417 1.82261 A22 1.80820 0.00013 0.00000 0.01445 0.01441 1.82261 A23 1.05866 -0.00018 0.00000 0.00265 0.00264 1.06130 A24 1.73275 0.00002 0.00000 0.00642 0.00642 1.73917 A25 1.72277 0.00058 0.00000 0.00405 0.00406 1.72683 A26 1.63813 -0.00025 0.00000 -0.00407 -0.00408 1.63404 A27 2.08146 -0.00005 0.00000 -0.00063 -0.00067 2.08079 A28 2.01860 0.00000 0.00000 -0.00176 -0.00175 2.01684 A29 2.09983 -0.00011 0.00000 -0.00041 -0.00041 2.09941 A30 2.09919 0.00008 0.00000 0.00004 0.00004 2.09923 A31 2.06742 -0.00011 0.00000 0.00037 0.00037 2.06779 A32 2.09081 0.00001 0.00000 -0.00066 -0.00065 2.09015 A33 2.09080 0.00001 0.00000 -0.00063 -0.00063 2.09017 A34 2.06753 -0.00010 0.00000 0.00016 0.00016 2.06768 A35 2.09914 0.00007 0.00000 0.00014 0.00015 2.09928 A36 1.72234 0.00058 0.00000 0.00474 0.00476 1.72709 A37 1.73318 0.00002 0.00000 0.00623 0.00622 1.73940 A38 1.63746 -0.00025 0.00000 -0.00320 -0.00322 1.63424 A39 2.08146 -0.00005 0.00000 -0.00070 -0.00074 2.08073 A40 2.10008 -0.00011 0.00000 -0.00081 -0.00081 2.09927 A41 2.01863 0.00000 0.00000 -0.00190 -0.00189 2.01674 A42 1.91491 0.00000 0.00000 -0.00500 -0.00503 1.90988 A43 1.87816 -0.00003 0.00000 0.00171 0.00173 1.87989 A44 1.96726 0.00007 0.00000 0.00047 0.00048 1.96774 A45 1.84369 0.00003 0.00000 0.00022 0.00023 1.84393 A46 1.94730 -0.00006 0.00000 0.00256 0.00256 1.94986 A47 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A48 2.15602 0.00021 0.00000 -0.00122 -0.00124 2.15478 A49 1.96723 0.00007 0.00000 0.00053 0.00054 1.96776 A50 1.91475 0.00000 0.00000 -0.00488 -0.00491 1.90985 A51 1.87834 -0.00003 0.00000 0.00148 0.00149 1.87984 A52 1.94735 -0.00006 0.00000 0.00250 0.00251 1.94986 A53 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A54 1.84364 0.00003 0.00000 0.00033 0.00034 1.84398 A55 2.15672 0.00021 0.00000 -0.00194 -0.00196 2.15475 D1 0.00081 0.00000 0.00000 -0.00174 -0.00174 -0.00093 D2 -2.52654 0.00050 0.00000 0.01587 0.01587 -2.51067 D3 1.77283 0.00001 0.00000 -0.00590 -0.00591 1.76692 D4 2.52727 -0.00050 0.00000 -0.01731 -0.01730 2.50996 D5 -0.00008 0.00000 0.00000 0.00030 0.00030 0.00022 D6 -1.98389 -0.00049 0.00000 -0.02147 -0.02148 -2.00538 D7 -1.77197 -0.00001 0.00000 0.00411 0.00413 -1.76785 D8 1.98387 0.00049 0.00000 0.02172 0.02173 2.00559 D9 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D10 2.69160 -0.00041 0.00000 0.00779 0.00775 2.69935 D11 0.07557 0.00014 0.00000 0.02385 0.02386 0.09943 D12 -1.92378 0.00006 0.00000 0.01634 0.01628 -1.90749 D13 0.85996 0.00023 0.00000 0.00931 0.00933 0.86930 D14 -1.26477 0.00010 0.00000 0.00701 0.00702 -1.25775 D15 2.89835 0.00018 0.00000 0.00764 0.00765 2.90600 D16 3.11285 0.00001 0.00000 0.00050 0.00052 3.11337 D17 0.98812 -0.00011 0.00000 -0.00179 -0.00180 0.98632 D18 -1.13195 -0.00004 0.00000 -0.00117 -0.00116 -1.13311 D19 -1.14526 0.00002 0.00000 0.00816 0.00816 -1.13710 D20 3.01319 -0.00010 0.00000 0.00586 0.00584 3.01903 D21 0.89312 -0.00003 0.00000 0.00648 0.00648 0.89960 D22 -0.07545 -0.00013 0.00000 -0.02432 -0.02433 -0.09978 D23 -2.69226 0.00041 0.00000 -0.00646 -0.00642 -2.69868 D24 1.92355 -0.00006 0.00000 -0.01612 -0.01606 1.90748 D25 -0.98810 0.00011 0.00000 0.00177 0.00178 -0.98632 D26 -3.11283 -0.00001 0.00000 -0.00061 -0.00062 -3.11345 D27 1.13201 0.00004 0.00000 0.00106 0.00105 1.13306 D28 1.26479 -0.00010 0.00000 -0.00705 -0.00705 1.25774 D29 -0.85994 -0.00022 0.00000 -0.00943 -0.00945 -0.86939 D30 -2.89829 -0.00017 0.00000 -0.00777 -0.00778 -2.90607 D31 -3.01311 0.00010 0.00000 -0.00593 -0.00592 -3.01903 D32 1.14535 -0.00002 0.00000 -0.00831 -0.00832 1.13703 D33 -0.89300 0.00003 0.00000 -0.00665 -0.00665 -0.89965 D34 0.12080 0.00025 0.00000 0.03864 0.03866 0.15946 D35 2.20374 0.00038 0.00000 0.03725 0.03720 2.24094 D36 -1.96288 0.00043 0.00000 0.03505 0.03501 -1.92787 D37 -0.12084 -0.00025 0.00000 -0.03846 -0.03848 -0.15933 D38 -2.20377 -0.00038 0.00000 -0.03712 -0.03707 -2.24084 D39 1.96281 -0.00043 0.00000 -0.03482 -0.03478 1.92803 D40 1.57564 0.00002 0.00000 0.00393 0.00392 1.57957 D41 0.48302 0.00017 0.00000 -0.00304 -0.00318 0.47984 D42 -0.48282 -0.00017 0.00000 0.00284 0.00298 -0.47985 D43 -1.57545 -0.00002 0.00000 -0.00413 -0.00413 -1.57958 D44 -2.59521 -0.00007 0.00000 0.00346 0.00353 -2.59168 D45 2.59535 0.00007 0.00000 -0.00351 -0.00358 2.59177 D46 -1.25937 -0.00019 0.00000 -0.01676 -0.01677 -1.27614 D47 0.45333 -0.00014 0.00000 -0.00715 -0.00713 0.44620 D48 1.26033 0.00019 0.00000 0.01568 0.01569 1.27602 D49 -0.45277 0.00014 0.00000 0.00647 0.00645 -0.44632 D50 1.75877 0.00012 0.00000 0.00026 0.00026 1.75904 D51 -1.14046 0.00022 0.00000 0.00146 0.00147 -1.13899 D52 -0.08831 -0.00025 0.00000 -0.00971 -0.00971 -0.09802 D53 -2.98754 -0.00015 0.00000 -0.00851 -0.00850 -2.99605 D54 -2.78443 0.00015 0.00000 -0.00217 -0.00217 -2.78660 D55 0.59952 0.00025 0.00000 -0.00096 -0.00097 0.59855 D56 -0.96207 0.00025 0.00000 0.00360 0.00361 -0.95845 D57 -2.95986 0.00023 0.00000 0.00497 0.00498 -2.95487 D58 1.21942 0.00022 0.00000 0.00348 0.00349 1.22291 D59 0.82203 0.00014 0.00000 0.00844 0.00845 0.83048 D60 -1.17577 0.00013 0.00000 0.00982 0.00982 -1.16594 D61 3.00352 0.00011 0.00000 0.00833 0.00833 3.01184 D62 -2.74974 -0.00025 0.00000 0.00142 0.00143 -2.74831 D63 1.53565 -0.00027 0.00000 0.00280 0.00280 1.53845 D64 -0.56825 -0.00029 0.00000 0.00130 0.00130 -0.56695 D65 2.90054 -0.00009 0.00000 -0.00116 -0.00116 2.89939 D66 -0.00007 0.00000 0.00000 0.00034 0.00034 0.00027 D67 0.00011 0.00000 0.00000 -0.00006 -0.00006 0.00006 D68 -2.90050 0.00009 0.00000 0.00144 0.00144 -2.89906 D69 1.14000 -0.00022 0.00000 -0.00112 -0.00112 1.13887 D70 2.98731 0.00015 0.00000 0.00904 0.00903 2.99635 D71 -0.59899 -0.00025 0.00000 -0.00005 -0.00004 -0.59903 D72 -1.75943 -0.00012 0.00000 0.00049 0.00049 -1.75894 D73 0.08789 0.00025 0.00000 0.01065 0.01065 0.09853 D74 2.78477 -0.00015 0.00000 0.00156 0.00157 2.78634 D75 -1.21995 -0.00022 0.00000 -0.00292 -0.00293 -1.22288 D76 0.96147 -0.00025 0.00000 -0.00298 -0.00300 0.95847 D77 2.95922 -0.00023 0.00000 -0.00430 -0.00431 2.95491 D78 0.56685 0.00029 0.00000 0.00053 0.00053 0.56738 D79 2.74828 0.00026 0.00000 0.00047 0.00046 2.74873 D80 -1.53716 0.00027 0.00000 -0.00085 -0.00085 -1.53801 D81 -3.00419 -0.00011 0.00000 -0.00796 -0.00796 -3.01215 D82 -0.82277 -0.00014 0.00000 -0.00803 -0.00803 -0.83080 D83 1.17498 -0.00012 0.00000 -0.00934 -0.00934 1.16564 D84 1.77393 0.00016 0.00000 0.00567 0.00563 1.77956 D85 -2.48949 0.00013 0.00000 0.00537 0.00535 -2.48415 D86 -0.41903 0.00011 0.00000 0.00692 0.00690 -0.41213 D87 0.00085 0.00000 0.00000 -0.00105 -0.00105 -0.00020 D88 -2.16269 0.00000 0.00000 0.00308 0.00311 -2.15958 D89 2.08831 0.00000 0.00000 0.00118 0.00120 2.08950 D90 2.16457 0.00000 0.00000 -0.00533 -0.00536 2.15921 D91 0.00103 0.00000 0.00000 -0.00120 -0.00120 -0.00017 D92 -2.03116 0.00000 0.00000 -0.00310 -0.00311 -2.03427 D93 -2.08639 0.00000 0.00000 -0.00353 -0.00355 -2.08994 D94 2.03326 0.00000 0.00000 0.00060 0.00061 2.03387 D95 0.00106 0.00000 0.00000 -0.00130 -0.00130 -0.00024 D96 -1.77514 -0.00015 0.00000 -0.00420 -0.00416 -1.77930 D97 0.41770 -0.00011 0.00000 -0.00533 -0.00530 0.41240 D98 2.48817 -0.00013 0.00000 -0.00374 -0.00371 2.48445 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043670 0.001800 NO RMS Displacement 0.008584 0.001200 NO Predicted change in Energy=-1.128140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740291 0.694939 -1.000373 2 1 0 -0.461070 1.346655 -1.811416 3 6 0 -0.739612 -0.693891 -1.001470 4 1 0 -0.460443 -1.343827 -1.813990 5 8 0 -1.820371 -1.148531 -0.249276 6 8 0 -1.821178 1.147557 -0.247328 7 6 0 -2.426979 -0.001216 0.339044 8 1 0 -3.504567 -0.001385 0.127820 9 1 0 -2.256774 -0.002051 1.424505 10 6 0 1.176298 1.365247 0.117764 11 1 0 1.073859 2.445437 0.024130 12 6 0 2.118779 0.705290 -0.655505 13 1 0 2.684103 1.246301 -1.411909 14 6 0 2.119271 -0.702763 -0.656734 15 1 0 2.685008 -1.242070 -1.414037 16 6 0 1.176955 -1.364617 0.115206 17 1 0 1.075448 -2.444752 0.019893 18 6 0 0.726113 0.778216 1.439845 19 1 0 -0.257456 1.183051 1.702246 20 1 0 1.412844 1.140410 2.217563 21 6 0 0.726635 -0.780209 1.438449 22 1 0 -0.256609 -1.186164 1.700287 23 1 0 1.413787 -1.143342 2.215347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077260 0.000000 3 C 1.388831 2.213013 0.000000 4 H 2.212883 2.690483 1.077283 0.000000 5 O 2.264752 3.242520 1.393030 2.082276 0.000000 6 O 1.392931 2.082283 2.264827 3.242378 2.296089 7 C 2.263534 3.210301 2.263621 3.210206 1.424930 8 H 3.065764 3.852366 3.065915 3.852203 2.072356 9 H 2.943731 3.938877 2.943770 3.938911 2.075189 10 C 2.317942 2.530425 3.027118 3.708055 3.928590 11 H 2.721211 2.632974 3.767746 4.482330 4.622545 12 C 2.879813 2.898810 3.201219 3.491898 4.372480 13 H 3.492826 3.172032 3.956593 4.093727 5.232325 14 C 3.201367 3.491642 2.879607 2.899160 3.985664 15 H 3.956740 4.093558 3.492669 3.172409 4.654446 16 C 3.026900 3.707560 2.317341 2.530474 3.027128 17 H 3.767693 4.482115 2.720872 2.633273 3.184087 18 C 2.848146 3.507595 3.205537 4.061825 3.612488 19 H 2.788464 3.523357 3.326480 4.334770 3.418687 20 H 3.897377 4.448231 4.284846 5.092549 4.666715 21 C 3.205587 4.061504 2.847900 3.507874 3.077551 22 H 3.326569 4.334632 2.788389 3.523712 2.499513 23 H 4.284879 5.092151 3.897056 4.448425 4.066224 6 7 8 9 10 6 O 0.000000 7 C 1.424958 0.000000 8 H 2.072342 1.098095 0.000000 9 H 2.075180 1.098725 1.799550 0.000000 10 C 3.027464 3.860024 4.876297 3.919573 0.000000 11 H 3.184245 4.282656 5.192270 4.363985 1.089069 12 C 3.985658 4.706611 5.721452 4.896145 1.386275 13 H 4.654412 5.544843 6.498239 5.832314 2.151168 14 C 4.372463 4.706605 5.721452 4.896154 2.401189 15 H 5.232326 5.544855 6.498266 5.832339 3.379456 16 C 3.928263 3.859702 4.875983 3.919355 2.729866 17 H 4.622395 4.282490 5.192132 4.363877 3.812590 18 C 3.077605 3.429470 4.497537 3.083288 1.514981 19 H 2.499465 2.822700 3.798083 2.340701 2.144627 20 H 4.066281 4.424521 5.463667 3.924316 2.125009 21 C 3.612405 3.429402 4.497486 3.083253 2.559177 22 H 3.418674 2.822692 3.798103 2.340692 3.326755 23 H 4.666689 4.424528 5.463702 3.924410 3.278609 11 12 13 14 15 11 H 0.000000 12 C 2.140531 0.000000 13 H 2.468404 1.088315 0.000000 14 C 3.386388 1.408053 2.165219 0.000000 15 H 4.273387 2.165225 2.488372 1.088310 0.000000 16 C 3.812537 2.401155 3.379419 1.386328 2.151239 17 H 4.890192 3.386365 4.273371 2.140542 2.468458 18 C 2.214679 2.517008 3.490749 2.920587 4.007926 19 H 2.486381 3.381381 4.284242 3.843164 4.924482 20 H 2.574715 2.990350 3.847126 3.486819 4.525829 21 C 3.539160 2.920517 4.007863 2.516988 3.490734 22 H 4.215231 3.843153 4.924473 3.381424 4.284303 23 H 4.218569 3.486581 4.525603 2.990095 3.846841 16 17 18 19 20 16 C 0.000000 17 H 1.089073 0.000000 18 C 2.559231 3.539184 0.000000 19 H 3.326687 4.215199 1.095515 0.000000 20 H 3.278828 4.218646 1.098922 1.748506 0.000000 21 C 1.515023 2.214651 1.558426 2.211880 2.183272 22 H 2.144628 2.486391 2.211869 2.369217 2.909914 23 H 2.125005 2.574521 2.183274 2.910057 2.283754 21 22 23 21 C 0.000000 22 H 1.095503 0.000000 23 H 1.098915 1.748526 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758244 0.694223 -0.974610 2 1 0 -0.505553 1.344980 -1.795067 3 6 0 -0.758100 -0.694608 -0.974258 4 1 0 -0.505976 -1.345503 -1.794812 5 8 0 -1.813759 -1.148035 -0.186526 6 8 0 -1.813677 1.148053 -0.186983 7 6 0 -2.400323 0.000133 0.420167 8 1 0 -3.484262 0.000167 0.244416 9 1 0 -2.194593 0.000367 1.499460 10 6 0 1.194242 1.364947 0.079326 11 1 0 1.089173 2.445078 -0.012040 12 6 0 2.110606 0.703811 -0.723752 13 1 0 2.650999 1.243807 -1.498871 14 6 0 2.110552 -0.704243 -0.723506 15 1 0 2.650942 -1.244565 -1.498394 16 6 0 1.193836 -1.364919 0.079639 17 1 0 1.088869 -2.445113 -0.011149 18 6 0 0.787471 0.779477 1.416088 19 1 0 -0.186813 1.184973 1.710192 20 1 0 1.499482 1.142214 2.170470 21 6 0 0.787388 -0.778949 1.416326 22 1 0 -0.186880 -1.184244 1.710715 23 1 0 1.499532 -1.141540 2.170642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093553 1.0139480 0.9497373 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 650.6375065289 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_exo_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000309 -0.002113 0.000071 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665563 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257340 -0.000243923 0.000060719 2 1 0.000043814 0.000005767 0.000039593 3 6 -0.000309164 0.000245183 0.000045723 4 1 0.000059060 -0.000007350 0.000052826 5 8 -0.000157723 0.000156760 0.000211118 6 8 -0.000169607 -0.000158316 0.000209697 7 6 -0.000090507 -0.000001238 -0.000600854 8 1 0.000070452 -0.000002299 -0.000028815 9 1 0.000195481 0.000000540 -0.000111465 10 6 0.000337812 -0.000039468 -0.000032757 11 1 -0.000028415 -0.000005017 0.000016072 12 6 -0.000025913 0.000062423 0.000005475 13 1 0.000016852 0.000006809 0.000025690 14 6 -0.000055180 -0.000066164 0.000008565 15 1 0.000014811 -0.000007746 0.000023586 16 6 0.000369742 0.000052260 -0.000020043 17 1 -0.000040719 0.000007121 0.000006996 18 6 -0.000000758 -0.000016050 0.000022064 19 1 -0.000007475 -0.000090153 0.000073640 20 1 0.000023855 -0.000003563 -0.000049123 21 6 -0.000000462 0.000012559 0.000009005 22 1 -0.000012208 0.000088937 0.000080137 23 1 0.000023592 0.000002930 -0.000047850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600854 RMS 0.000133124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323792 RMS 0.000061996 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 --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01822 0.01976 0.02290 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04103 0.04285 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05486 0.06209 0.06462 Eigenvalues --- 0.08227 0.08326 0.08867 0.09323 0.11184 Eigenvalues --- 0.11770 0.12149 0.12713 0.15477 0.16219 Eigenvalues --- 0.16905 0.18875 0.22983 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35161 Eigenvalues --- 0.35185 0.36041 0.36145 0.38801 0.38926 Eigenvalues --- 0.40702 0.40972 0.43201 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D10 1 0.56414 0.56257 -0.17313 0.17288 0.14711 D23 R2 D3 D7 D55 1 -0.14685 -0.13293 -0.11397 0.11370 -0.10530 RFO step: Lambda0=2.389098037D-06 Lambda=-8.02869830D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187569 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03573 -0.00002 0.00000 0.00009 0.00009 2.03581 R2 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R3 2.63226 -0.00001 0.00000 0.00011 0.00011 2.63237 R4 4.38028 0.00024 0.00000 -0.00477 -0.00477 4.37550 R5 2.03577 -0.00002 0.00000 -0.00004 -0.00004 2.03573 R6 2.63245 -0.00001 0.00000 -0.00045 -0.00045 2.63200 R7 4.37914 0.00024 0.00000 0.00001 0.00001 4.37915 R8 2.69273 -0.00032 0.00000 -0.00104 -0.00104 2.69169 R9 2.69278 -0.00032 0.00000 -0.00121 -0.00121 2.69157 R10 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R11 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R12 4.42328 0.00003 0.00000 0.01144 0.01144 4.43473 R13 4.42327 0.00003 0.00000 0.01164 0.01164 4.43491 R14 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R15 2.61968 -0.00005 0.00000 0.00058 0.00058 2.62027 R16 2.86290 -0.00003 0.00000 0.00038 0.00038 2.86328 R17 2.05662 -0.00001 0.00000 -0.00004 -0.00004 2.05658 R18 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R19 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R20 2.61978 -0.00007 0.00000 0.00027 0.00027 2.62005 R21 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R22 2.86298 -0.00004 0.00000 0.00015 0.00015 2.86313 R23 2.07022 0.00002 0.00000 0.00000 0.00000 2.07022 R24 2.07666 -0.00002 0.00000 -0.00010 -0.00010 2.07657 R25 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R26 2.07020 0.00002 0.00000 0.00006 0.00006 2.07026 R27 2.07665 -0.00002 0.00000 -0.00005 -0.00005 2.07660 A1 2.21963 0.00003 0.00000 -0.00145 -0.00145 2.21818 A2 1.99497 -0.00001 0.00000 -0.00042 -0.00043 1.99454 A3 1.54470 -0.00007 0.00000 0.00054 0.00054 1.54525 A4 1.90260 -0.00002 0.00000 -0.00054 -0.00055 1.90205 A5 1.86414 -0.00001 0.00000 0.00051 0.00051 1.86466 A6 1.86175 0.00011 0.00000 0.00317 0.00317 1.86492 A7 2.21935 0.00003 0.00000 -0.00058 -0.00058 2.21876 A8 1.90240 -0.00001 0.00000 0.00002 0.00002 1.90242 A9 1.86446 -0.00002 0.00000 -0.00061 -0.00061 1.86385 A10 1.99480 -0.00001 0.00000 0.00011 0.00012 1.99491 A11 1.54530 -0.00008 0.00000 -0.00119 -0.00119 1.54410 A12 1.86188 0.00011 0.00000 0.00287 0.00286 1.86475 A13 1.86548 -0.00006 0.00000 -0.00007 -0.00006 1.86542 A14 1.86544 -0.00006 0.00000 0.00004 0.00004 1.86549 A15 1.87363 0.00017 0.00000 0.00067 0.00067 1.87431 A16 1.91582 -0.00001 0.00000 0.00030 0.00030 1.91612 A17 1.91913 -0.00013 0.00000 -0.00119 -0.00119 1.91794 A18 1.91576 -0.00001 0.00000 0.00045 0.00045 1.91621 A19 1.91908 -0.00013 0.00000 -0.00103 -0.00103 1.91806 A20 1.91989 0.00011 0.00000 0.00078 0.00079 1.92068 A21 1.82261 0.00011 0.00000 0.00120 0.00120 1.82381 A22 1.82261 0.00011 0.00000 0.00105 0.00105 1.82365 A23 1.06130 -0.00005 0.00000 -0.00399 -0.00399 1.05731 A24 1.73917 -0.00001 0.00000 0.00058 0.00058 1.73975 A25 1.72683 0.00007 0.00000 0.00094 0.00094 1.72777 A26 1.63404 -0.00007 0.00000 0.00133 0.00133 1.63538 A27 2.08079 -0.00001 0.00000 -0.00015 -0.00015 2.08065 A28 2.01684 -0.00001 0.00000 -0.00054 -0.00054 2.01630 A29 2.09941 0.00002 0.00000 -0.00057 -0.00057 2.09884 A30 2.09923 0.00001 0.00000 0.00017 0.00017 2.09940 A31 2.06779 -0.00003 0.00000 -0.00040 -0.00040 2.06739 A32 2.09015 0.00002 0.00000 0.00032 0.00032 2.09047 A33 2.09017 0.00002 0.00000 0.00027 0.00027 2.09043 A34 2.06768 -0.00002 0.00000 -0.00003 -0.00004 2.06765 A35 2.09928 0.00000 0.00000 0.00001 0.00001 2.09929 A36 1.72709 0.00007 0.00000 -0.00004 -0.00004 1.72706 A37 1.73940 -0.00002 0.00000 0.00037 0.00037 1.73977 A38 1.63424 -0.00006 0.00000 0.00035 0.00035 1.63459 A39 2.08073 -0.00001 0.00000 0.00005 0.00005 2.08078 A40 2.09927 0.00002 0.00000 -0.00007 -0.00007 2.09920 A41 2.01674 -0.00001 0.00000 -0.00028 -0.00028 2.01647 A42 1.90988 0.00000 0.00000 0.00058 0.00058 1.91047 A43 1.87989 -0.00001 0.00000 -0.00028 -0.00028 1.87960 A44 1.96774 0.00000 0.00000 -0.00014 -0.00014 1.96761 A45 1.84393 0.00003 0.00000 0.00043 0.00044 1.84436 A46 1.94986 -0.00001 0.00000 -0.00083 -0.00083 1.94903 A47 1.90712 -0.00001 0.00000 0.00028 0.00028 1.90740 A48 2.15478 0.00002 0.00000 0.00098 0.00097 2.15575 A49 1.96776 0.00000 0.00000 -0.00020 -0.00020 1.96757 A50 1.90985 0.00000 0.00000 0.00063 0.00063 1.91048 A51 1.87984 -0.00001 0.00000 -0.00012 -0.00012 1.87972 A52 1.94986 -0.00001 0.00000 -0.00080 -0.00081 1.94905 A53 1.90712 -0.00001 0.00000 0.00025 0.00025 1.90737 A54 1.84398 0.00003 0.00000 0.00030 0.00030 1.84428 A55 2.15475 0.00002 0.00000 0.00110 0.00110 2.15585 D1 -0.00093 0.00001 0.00000 0.00280 0.00280 0.00187 D2 -2.51067 0.00001 0.00000 0.00347 0.00347 -2.50720 D3 1.76692 -0.00010 0.00000 0.00043 0.00043 1.76735 D4 2.50996 -0.00001 0.00000 -0.00138 -0.00138 2.50859 D5 0.00022 0.00000 0.00000 -0.00071 -0.00071 -0.00049 D6 -2.00538 -0.00011 0.00000 -0.00375 -0.00374 -2.00912 D7 -1.76785 0.00010 0.00000 0.00232 0.00232 -1.76553 D8 2.00559 0.00011 0.00000 0.00299 0.00299 2.00858 D9 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D10 2.69935 -0.00005 0.00000 -0.00385 -0.00385 2.69550 D11 0.09943 -0.00005 0.00000 0.00014 0.00014 0.09957 D12 -1.90749 -0.00008 0.00000 -0.00183 -0.00183 -1.90933 D13 0.86930 0.00001 0.00000 0.00168 0.00168 0.87098 D14 -1.25775 0.00000 0.00000 0.00139 0.00139 -1.25636 D15 2.90600 -0.00002 0.00000 0.00151 0.00151 2.90751 D16 3.11337 0.00001 0.00000 0.00044 0.00044 3.11381 D17 0.98632 0.00000 0.00000 0.00015 0.00015 0.98647 D18 -1.13311 -0.00002 0.00000 0.00027 0.00027 -1.13284 D19 -1.13710 0.00003 0.00000 0.00160 0.00160 -1.13550 D20 3.01903 0.00002 0.00000 0.00131 0.00131 3.02035 D21 0.89960 0.00000 0.00000 0.00144 0.00144 0.90104 D22 -0.09978 0.00005 0.00000 0.00099 0.00099 -0.09879 D23 -2.69868 0.00004 0.00000 0.00184 0.00184 -2.69684 D24 1.90748 0.00008 0.00000 0.00178 0.00178 1.90926 D25 -0.98632 0.00000 0.00000 0.00004 0.00004 -0.98628 D26 -3.11345 0.00000 0.00000 -0.00011 -0.00011 -3.11356 D27 1.13306 0.00003 0.00000 0.00004 0.00004 1.13309 D28 1.25774 0.00000 0.00000 -0.00114 -0.00114 1.25659 D29 -0.86939 -0.00001 0.00000 -0.00130 -0.00130 -0.87069 D30 -2.90607 0.00002 0.00000 -0.00115 -0.00115 -2.90722 D31 -3.01903 -0.00002 0.00000 -0.00108 -0.00109 -3.02011 D32 1.13703 -0.00003 0.00000 -0.00124 -0.00124 1.13579 D33 -0.89965 0.00000 0.00000 -0.00109 -0.00109 -0.90074 D34 0.15946 -0.00006 0.00000 -0.00081 -0.00081 0.15866 D35 2.24094 0.00002 0.00000 0.00030 0.00030 2.24123 D36 -1.92787 0.00007 0.00000 0.00070 0.00071 -1.92716 D37 -0.15933 0.00006 0.00000 0.00037 0.00037 -0.15895 D38 -2.24084 -0.00002 0.00000 -0.00064 -0.00064 -2.24147 D39 1.92803 -0.00007 0.00000 -0.00124 -0.00124 1.92679 D40 1.57957 0.00001 0.00000 -0.00214 -0.00214 1.57743 D41 0.47984 0.00003 0.00000 0.00167 0.00167 0.48151 D42 -0.47985 -0.00004 0.00000 -0.00162 -0.00162 -0.48147 D43 -1.57958 -0.00002 0.00000 0.00219 0.00219 -1.57739 D44 -2.59168 -0.00001 0.00000 -0.00203 -0.00202 -2.59371 D45 2.59177 0.00001 0.00000 0.00179 0.00178 2.59356 D46 -1.27614 -0.00002 0.00000 0.00554 0.00554 -1.27059 D47 0.44620 0.00004 0.00000 0.00543 0.00542 0.45163 D48 1.27602 0.00002 0.00000 -0.00461 -0.00461 1.27141 D49 -0.44632 -0.00004 0.00000 -0.00475 -0.00475 -0.45107 D50 1.75904 0.00003 0.00000 0.00053 0.00053 1.75957 D51 -1.13899 0.00002 0.00000 0.00010 0.00010 -1.13889 D52 -0.09802 0.00001 0.00000 -0.00070 -0.00070 -0.09872 D53 -2.99605 0.00000 0.00000 -0.00113 -0.00113 -2.99718 D54 -2.78660 0.00000 0.00000 0.00255 0.00255 -2.78405 D55 0.59855 -0.00001 0.00000 0.00212 0.00212 0.60067 D56 -0.95845 0.00006 0.00000 0.00031 0.00032 -0.95814 D57 -2.95487 0.00003 0.00000 -0.00035 -0.00034 -2.95522 D58 1.22291 0.00005 0.00000 -0.00042 -0.00042 1.22249 D59 0.83048 0.00001 0.00000 0.00154 0.00154 0.83202 D60 -1.16594 -0.00002 0.00000 0.00088 0.00088 -1.16506 D61 3.01184 -0.00001 0.00000 0.00080 0.00080 3.01264 D62 -2.74831 0.00001 0.00000 -0.00150 -0.00150 -2.74981 D63 1.53845 -0.00002 0.00000 -0.00216 -0.00216 1.53629 D64 -0.56695 0.00000 0.00000 -0.00223 -0.00223 -0.56918 D65 2.89939 0.00001 0.00000 0.00035 0.00035 2.89974 D66 0.00027 0.00000 0.00000 -0.00073 -0.00073 -0.00047 D67 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00000 D68 -2.89906 -0.00001 0.00000 -0.00114 -0.00114 -2.90020 D69 1.13887 -0.00002 0.00000 -0.00020 -0.00020 1.13867 D70 2.99635 0.00000 0.00000 0.00024 0.00023 2.99658 D71 -0.59903 0.00001 0.00000 -0.00057 -0.00057 -0.59960 D72 -1.75894 -0.00003 0.00000 -0.00133 -0.00133 -1.76027 D73 0.09853 -0.00001 0.00000 -0.00090 -0.00090 0.09764 D74 2.78634 0.00000 0.00000 -0.00170 -0.00170 2.78463 D75 -1.22288 -0.00005 0.00000 0.00019 0.00019 -1.22269 D76 0.95847 -0.00006 0.00000 -0.00053 -0.00053 0.95794 D77 2.95491 -0.00003 0.00000 0.00008 0.00008 2.95500 D78 0.56738 0.00000 0.00000 0.00034 0.00034 0.56773 D79 2.74873 -0.00001 0.00000 -0.00037 -0.00037 2.74836 D80 -1.53801 0.00002 0.00000 0.00024 0.00024 -1.53777 D81 -3.01215 0.00001 0.00000 -0.00036 -0.00036 -3.01251 D82 -0.83080 0.00000 0.00000 -0.00107 -0.00107 -0.83187 D83 1.16564 0.00003 0.00000 -0.00046 -0.00046 1.16518 D84 1.77956 -0.00005 0.00000 -0.00611 -0.00611 1.77345 D85 -2.48415 -0.00004 0.00000 -0.00593 -0.00593 -2.49008 D86 -0.41213 -0.00004 0.00000 -0.00577 -0.00577 -0.41791 D87 -0.00020 0.00000 0.00000 0.00098 0.00098 0.00078 D88 -2.15958 0.00001 0.00000 0.00091 0.00091 -2.15866 D89 2.08950 -0.00001 0.00000 0.00087 0.00087 2.09037 D90 2.15921 -0.00001 0.00000 0.00101 0.00101 2.16022 D91 -0.00017 0.00000 0.00000 0.00094 0.00094 0.00077 D92 -2.03427 -0.00002 0.00000 0.00090 0.00090 -2.03338 D93 -2.08994 0.00001 0.00000 0.00123 0.00123 -2.08871 D94 2.03387 0.00002 0.00000 0.00116 0.00116 2.03503 D95 -0.00024 0.00000 0.00000 0.00112 0.00112 0.00088 D96 -1.77930 0.00005 0.00000 0.00463 0.00464 -1.77466 D97 0.41240 0.00004 0.00000 0.00427 0.00427 0.41667 D98 2.48445 0.00005 0.00000 0.00432 0.00432 2.48877 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009694 0.001800 NO RMS Displacement 0.001875 0.001200 NO Predicted change in Energy=-2.819717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740040 0.695350 -0.998025 2 1 0 -0.461236 1.345938 -1.810178 3 6 0 -0.740098 -0.693840 -0.999525 4 1 0 -0.459962 -1.343172 -1.812165 5 8 0 -1.822514 -1.148073 -0.249913 6 8 0 -1.823076 1.147623 -0.247757 7 6 0 -2.430290 -0.000885 0.336115 8 1 0 -3.507353 -0.000996 0.122690 9 1 0 -2.261478 -0.001929 1.421719 10 6 0 1.175463 1.364722 0.117294 11 1 0 1.073336 2.445026 0.024504 12 6 0 2.118411 0.705202 -0.656333 13 1 0 2.683768 1.246534 -1.412455 14 6 0 2.119150 -0.702587 -0.657425 15 1 0 2.685097 -1.242119 -1.414407 16 6 0 1.177470 -1.364557 0.115446 17 1 0 1.076157 -2.444747 0.020547 18 6 0 0.728177 0.777885 1.440677 19 1 0 -0.255128 1.181862 1.705370 20 1 0 1.416735 1.140434 2.216540 21 6 0 0.728744 -0.780309 1.439394 22 1 0 -0.254483 -1.185464 1.702663 23 1 0 1.416899 -1.143612 2.215285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077306 0.000000 3 C 1.389191 2.212604 0.000000 4 H 2.212881 2.689112 1.077261 0.000000 5 O 2.264869 3.241543 1.392792 2.082124 0.000000 6 O 1.392989 2.082090 2.264726 3.241838 2.295698 7 C 2.263098 3.208999 2.262933 3.209210 1.424381 8 H 3.065765 3.850849 3.065469 3.851193 2.072028 9 H 2.942131 3.937356 2.942068 3.937309 2.073811 10 C 2.315415 2.528692 3.025614 3.705418 3.928976 11 H 2.719423 2.632292 3.766916 4.480491 4.622944 12 C 2.878818 2.897668 3.200965 3.489956 4.373865 13 H 3.492566 3.171611 3.957072 4.092601 5.233758 14 C 3.200814 3.490515 2.879655 2.897515 3.987636 15 H 3.957111 4.093176 3.493523 3.171722 4.656549 16 C 3.026530 3.706774 2.317346 2.529294 3.029894 17 H 3.767794 4.481565 2.721214 2.632862 3.186974 18 C 2.847760 3.507912 3.205681 4.060977 3.615720 19 H 2.789297 3.525405 3.327148 4.334836 3.421758 20 H 3.896563 4.447861 4.284806 5.091243 4.670481 21 C 3.205605 4.061613 2.848385 3.507488 3.081870 22 H 3.326701 4.334835 2.789146 3.524359 2.504530 23 H 4.284802 5.092111 3.897426 4.447784 4.070751 6 7 8 9 10 6 O 0.000000 7 C 1.424319 0.000000 8 H 2.072039 1.098005 0.000000 9 H 2.073841 1.098652 1.799911 0.000000 10 C 3.028471 3.861893 4.877908 3.921968 0.000000 11 H 3.185370 4.284271 5.193782 4.365866 1.089080 12 C 3.987229 4.708948 5.723182 4.899160 1.386585 13 H 4.655959 5.546813 6.499460 5.834952 2.151531 14 C 4.374044 4.709237 5.723491 4.899354 2.400938 15 H 5.234078 5.547267 6.499961 5.835263 3.379456 16 C 3.930171 3.863189 4.879233 3.922942 2.729281 17 H 4.624139 4.285699 5.195278 4.366973 3.811992 18 C 3.081624 3.435470 4.503716 3.089743 1.515185 19 H 2.504863 2.829325 3.805391 2.346756 2.145231 20 H 4.070527 4.431502 5.471171 3.932682 2.124936 21 C 3.615962 3.435727 4.503948 3.089922 2.559036 22 H 3.421683 2.829279 3.805318 2.346853 3.325897 23 H 4.670521 4.431474 5.471086 3.932384 3.278963 11 12 13 14 15 11 H 0.000000 12 C 2.140726 0.000000 13 H 2.468750 1.088296 0.000000 14 C 3.386182 1.407790 2.165164 0.000000 15 H 4.273556 2.165149 2.488654 1.088307 0.000000 16 C 3.812091 2.401024 3.379528 1.386469 2.151367 17 H 4.889776 3.386243 4.273577 2.140701 2.468622 18 C 2.214506 2.517039 3.490605 2.920382 4.007674 19 H 2.487109 3.382090 4.285105 3.843325 4.924796 20 H 2.573889 2.989177 3.845288 3.485655 4.524277 21 C 3.538848 2.920615 4.007899 2.517125 3.490669 22 H 4.214235 3.843189 4.924620 3.381910 4.284911 23 H 4.218516 3.486606 4.525290 2.990003 3.846127 16 17 18 19 20 16 C 0.000000 17 H 1.089073 0.000000 18 C 2.558937 3.538816 0.000000 19 H 3.326326 4.214646 1.095513 0.000000 20 H 3.278235 4.218046 1.098871 1.748752 0.000000 21 C 1.515104 2.214538 1.558195 2.211077 2.183241 22 H 2.145185 2.487149 2.211108 2.367328 2.909784 23 H 2.124962 2.574089 2.183233 2.909212 2.284046 21 22 23 21 C 0.000000 22 H 1.095534 0.000000 23 H 1.098887 1.748728 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758366 0.695273 -0.971162 2 1 0 -0.506825 1.345699 -1.792297 3 6 0 -0.758625 -0.693918 -0.972432 4 1 0 -0.505909 -1.343412 -1.793884 5 8 0 -1.815399 -1.147908 -0.186945 6 8 0 -1.815641 1.147789 -0.185147 7 6 0 -2.403100 -0.000556 0.418904 8 1 0 -3.486702 -0.000579 0.241641 9 1 0 -2.198056 -0.001446 1.498252 10 6 0 1.193459 1.364606 0.079324 11 1 0 1.088401 2.444906 -0.010173 12 6 0 2.109920 0.704854 -0.725316 13 1 0 2.649717 1.246000 -1.500021 14 6 0 2.110469 -0.702936 -0.726200 15 1 0 2.650710 -1.242653 -1.501608 16 6 0 1.195107 -1.364675 0.077858 17 1 0 1.090558 -2.444868 -0.013422 18 6 0 0.790644 0.778031 1.417029 19 1 0 -0.183209 1.182162 1.714412 20 1 0 1.504817 1.140626 2.169358 21 6 0 0.790998 -0.780163 1.415984 22 1 0 -0.182911 -1.185164 1.712073 23 1 0 1.504692 -1.143420 2.168472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100594 1.0129576 0.9488554 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 650.5602967267 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_exo_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000458 -0.000346 -0.000108 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668640 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 -0.000096076 -0.000135391 -0.000049779 2 1 0.000032378 0.000017338 0.000040327 3 6 -0.000012705 0.000128477 -0.000019922 4 1 0.000013960 -0.000018210 0.000023364 5 8 0.000004139 -0.000068718 -0.000022720 6 8 0.000020050 0.000071410 -0.000015403 7 6 -0.000096257 0.000003142 -0.000004857 8 1 0.000003391 0.000003127 -0.000015084 9 1 0.000017309 -0.000000045 0.000010087 10 6 0.000134413 -0.000017023 0.000029715 11 1 -0.000036236 -0.000007306 -0.000018398 12 6 -0.000056415 0.000056713 0.000012157 13 1 0.000004274 0.000005271 0.000007277 14 6 -0.000010569 -0.000049496 -0.000002479 15 1 0.000005764 -0.000003648 0.000009162 16 6 0.000075293 0.000003565 0.000016646 17 1 -0.000020885 0.000004427 -0.000010083 18 6 -0.000007611 0.000004360 -0.000045309 19 1 -0.000000543 -0.000010055 0.000050541 20 1 0.000013361 0.000000907 -0.000005988 21 6 -0.000005126 -0.000000175 -0.000026218 22 1 0.000007018 0.000011099 0.000043964 23 1 0.000011072 0.000000230 -0.000007000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135391 RMS 0.000041159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054924 RMS 0.000013286 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04022 0.00066 0.00108 0.00210 0.00374 Eigenvalues --- 0.00467 0.01368 0.01437 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02906 0.03108 0.03309 0.03320 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05480 0.06163 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16195 Eigenvalues --- 0.16905 0.18892 0.23025 0.23903 0.25515 Eigenvalues --- 0.26022 0.27566 0.28223 0.29803 0.30385 Eigenvalues --- 0.30981 0.32064 0.33288 0.33983 0.35161 Eigenvalues --- 0.35185 0.36041 0.36145 0.38801 0.38925 Eigenvalues --- 0.40702 0.40979 0.43196 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 0.57346 0.55949 0.17255 -0.16616 -0.14930 D10 R2 D7 D3 D71 1 0.14327 -0.13197 0.12182 -0.11325 0.10707 RFO step: Lambda0=2.263488270D-07 Lambda=-1.46457385D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173981 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03581 -0.00001 0.00000 -0.00019 -0.00019 2.03562 R2 2.62519 -0.00005 0.00000 0.00001 0.00001 2.62520 R3 2.63237 0.00001 0.00000 -0.00070 -0.00070 2.63167 R4 4.37550 0.00005 0.00000 0.00539 0.00539 4.38089 R5 2.03573 0.00000 0.00000 0.00015 0.00015 2.03588 R6 2.63200 0.00002 0.00000 0.00079 0.00079 2.63278 R7 4.37915 0.00004 0.00000 -0.00815 -0.00815 4.37100 R8 2.69169 0.00004 0.00000 0.00010 0.00010 2.69179 R9 2.69157 0.00003 0.00000 0.00056 0.00056 2.69213 R10 2.07493 0.00000 0.00000 0.00003 0.00003 2.07496 R11 2.07615 0.00005 0.00000 -0.00005 -0.00005 2.07610 R12 4.43473 0.00001 0.00000 0.01200 0.01200 4.44673 R13 4.43491 0.00002 0.00000 0.01201 0.01201 4.44692 R14 2.05806 0.00000 0.00000 -0.00004 -0.00004 2.05802 R15 2.62027 -0.00005 0.00000 -0.00029 -0.00029 2.61998 R16 2.86328 -0.00001 0.00000 -0.00036 -0.00036 2.86292 R17 2.05658 0.00000 0.00000 0.00004 0.00004 2.05662 R18 2.66034 0.00003 0.00000 -0.00004 -0.00004 2.66030 R19 2.05660 0.00000 0.00000 -0.00005 -0.00005 2.05656 R20 2.62005 -0.00003 0.00000 0.00058 0.00058 2.62063 R21 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R22 2.86313 0.00000 0.00000 0.00025 0.00025 2.86338 R23 2.07022 0.00002 0.00000 0.00011 0.00011 2.07033 R24 2.07657 0.00000 0.00000 0.00009 0.00009 2.07665 R25 2.94456 -0.00001 0.00000 -0.00007 -0.00008 2.94449 R26 2.07026 0.00001 0.00000 -0.00006 -0.00006 2.07020 R27 2.07660 0.00000 0.00000 -0.00003 -0.00003 2.07656 A1 2.21818 0.00001 0.00000 0.00108 0.00107 2.21925 A2 1.99454 -0.00002 0.00000 0.00061 0.00061 1.99515 A3 1.54525 -0.00002 0.00000 -0.00278 -0.00278 1.54247 A4 1.90205 0.00002 0.00000 0.00088 0.00088 1.90293 A5 1.86466 0.00000 0.00000 -0.00148 -0.00148 1.86317 A6 1.86492 0.00000 0.00000 0.00024 0.00024 1.86516 A7 2.21876 0.00001 0.00000 -0.00122 -0.00122 2.21754 A8 1.90242 0.00001 0.00000 -0.00064 -0.00064 1.90179 A9 1.86385 0.00000 0.00000 0.00159 0.00159 1.86544 A10 1.99491 -0.00002 0.00000 -0.00087 -0.00087 1.99404 A11 1.54410 -0.00002 0.00000 0.00175 0.00175 1.54585 A12 1.86475 0.00000 0.00000 0.00106 0.00106 1.86581 A13 1.86542 -0.00001 0.00000 0.00021 0.00021 1.86562 A14 1.86549 -0.00002 0.00000 -0.00007 -0.00008 1.86541 A15 1.87431 0.00000 0.00000 0.00007 0.00007 1.87437 A16 1.91612 0.00000 0.00000 0.00018 0.00018 1.91630 A17 1.91794 -0.00001 0.00000 0.00013 0.00013 1.91807 A18 1.91621 0.00000 0.00000 -0.00018 -0.00018 1.91603 A19 1.91806 -0.00001 0.00000 -0.00035 -0.00035 1.91771 A20 1.92068 0.00002 0.00000 0.00015 0.00015 1.92083 A21 1.82381 0.00001 0.00000 -0.00125 -0.00126 1.82255 A22 1.82365 0.00001 0.00000 -0.00070 -0.00071 1.82295 A23 1.05731 -0.00001 0.00000 -0.00337 -0.00337 1.05394 A24 1.73975 -0.00001 0.00000 -0.00053 -0.00053 1.73921 A25 1.72777 0.00000 0.00000 -0.00146 -0.00145 1.72632 A26 1.63538 0.00000 0.00000 -0.00054 -0.00054 1.63484 A27 2.08065 0.00000 0.00000 0.00041 0.00041 2.08106 A28 2.01630 0.00000 0.00000 0.00035 0.00035 2.01665 A29 2.09884 0.00001 0.00000 0.00036 0.00036 2.09920 A30 2.09940 -0.00001 0.00000 -0.00018 -0.00018 2.09922 A31 2.06739 0.00000 0.00000 0.00041 0.00041 2.06780 A32 2.09047 0.00000 0.00000 -0.00001 -0.00001 2.09047 A33 2.09043 0.00001 0.00000 0.00015 0.00015 2.09059 A34 2.06765 -0.00001 0.00000 -0.00061 -0.00061 2.06704 A35 2.09929 0.00000 0.00000 0.00026 0.00026 2.09955 A36 1.72706 0.00000 0.00000 0.00127 0.00127 1.72833 A37 1.73977 -0.00001 0.00000 -0.00032 -0.00032 1.73945 A38 1.63459 0.00000 0.00000 0.00234 0.00234 1.63694 A39 2.08078 0.00000 0.00000 -0.00013 -0.00013 2.08065 A40 2.09920 0.00000 0.00000 -0.00103 -0.00103 2.09816 A41 2.01647 0.00000 0.00000 -0.00030 -0.00030 2.01616 A42 1.91047 0.00001 0.00000 0.00072 0.00072 1.91119 A43 1.87960 -0.00001 0.00000 -0.00006 -0.00007 1.87954 A44 1.96761 0.00000 0.00000 -0.00012 -0.00012 1.96748 A45 1.84436 0.00000 0.00000 -0.00026 -0.00026 1.84411 A46 1.94903 -0.00001 0.00000 -0.00016 -0.00016 1.94887 A47 1.90740 0.00000 0.00000 -0.00013 -0.00013 1.90727 A48 2.15575 0.00001 0.00000 0.00074 0.00074 2.15649 A49 1.96757 0.00000 0.00000 0.00003 0.00003 1.96760 A50 1.91048 0.00001 0.00000 0.00065 0.00066 1.91114 A51 1.87972 -0.00001 0.00000 -0.00051 -0.00051 1.87921 A52 1.94905 -0.00001 0.00000 -0.00023 -0.00024 1.94882 A53 1.90737 0.00000 0.00000 -0.00003 -0.00003 1.90734 A54 1.84428 0.00000 0.00000 0.00007 0.00007 1.84435 A55 2.15585 0.00001 0.00000 0.00012 0.00011 2.15596 D1 0.00187 -0.00001 0.00000 -0.00742 -0.00742 -0.00555 D2 -2.50720 -0.00002 0.00000 -0.00257 -0.00257 -2.50977 D3 1.76735 -0.00002 0.00000 -0.00432 -0.00432 1.76303 D4 2.50859 0.00001 0.00000 -0.00291 -0.00291 2.50568 D5 -0.00049 0.00001 0.00000 0.00194 0.00194 0.00145 D6 -2.00912 0.00000 0.00000 0.00018 0.00019 -2.00893 D7 -1.76553 0.00002 0.00000 -0.00297 -0.00296 -1.76850 D8 2.00858 0.00001 0.00000 0.00188 0.00188 2.01046 D9 -0.00005 0.00000 0.00000 0.00013 0.00013 0.00008 D10 2.69550 0.00002 0.00000 0.00104 0.00104 2.69655 D11 0.09957 -0.00001 0.00000 -0.00300 -0.00300 0.09657 D12 -1.90933 -0.00001 0.00000 -0.00183 -0.00183 -1.91116 D13 0.87098 -0.00001 0.00000 -0.00012 -0.00012 0.87086 D14 -1.25636 0.00000 0.00000 0.00004 0.00004 -1.25633 D15 2.90751 -0.00001 0.00000 0.00004 0.00004 2.90755 D16 3.11381 0.00000 0.00000 -0.00029 -0.00029 3.11352 D17 0.98647 0.00000 0.00000 -0.00014 -0.00014 0.98633 D18 -1.13284 0.00000 0.00000 -0.00014 -0.00014 -1.13298 D19 -1.13550 0.00002 0.00000 0.00011 0.00011 -1.13538 D20 3.02035 0.00003 0.00000 0.00027 0.00027 3.02061 D21 0.90104 0.00002 0.00000 0.00027 0.00027 0.90131 D22 -0.09879 0.00000 0.00000 -0.00010 -0.00010 -0.09889 D23 -2.69684 -0.00002 0.00000 0.00422 0.00422 -2.69262 D24 1.90926 0.00001 0.00000 0.00200 0.00200 1.91126 D25 -0.98628 0.00000 0.00000 -0.00041 -0.00041 -0.98669 D26 -3.11356 0.00000 0.00000 -0.00056 -0.00056 -3.11412 D27 1.13309 0.00000 0.00000 -0.00072 -0.00072 1.13237 D28 1.25659 0.00000 0.00000 -0.00074 -0.00074 1.25586 D29 -0.87069 0.00001 0.00000 -0.00089 -0.00089 -0.87158 D30 -2.90722 0.00000 0.00000 -0.00105 -0.00105 -2.90827 D31 -3.02011 -0.00002 0.00000 -0.00097 -0.00097 -3.02108 D32 1.13579 -0.00002 0.00000 -0.00112 -0.00112 1.13467 D33 -0.90074 -0.00002 0.00000 -0.00128 -0.00128 -0.90202 D34 0.15866 0.00000 0.00000 -0.00174 -0.00174 0.15691 D35 2.24123 0.00000 0.00000 -0.00182 -0.00182 2.23941 D36 -1.92716 0.00002 0.00000 -0.00144 -0.00144 -1.92860 D37 -0.15895 0.00001 0.00000 0.00293 0.00293 -0.15602 D38 -2.24147 0.00001 0.00000 0.00278 0.00278 -2.23869 D39 1.92679 -0.00002 0.00000 0.00293 0.00293 1.92972 D40 1.57743 -0.00001 0.00000 -0.00202 -0.00201 1.57541 D41 0.48151 0.00000 0.00000 0.00181 0.00181 0.48332 D42 -0.48147 0.00001 0.00000 -0.00197 -0.00196 -0.48343 D43 -1.57739 0.00001 0.00000 0.00186 0.00186 -1.57553 D44 -2.59371 0.00000 0.00000 -0.00162 -0.00161 -2.59532 D45 2.59356 0.00001 0.00000 0.00222 0.00221 2.59577 D46 -1.27059 0.00001 0.00000 0.00373 0.00373 -1.26686 D47 0.45163 0.00001 0.00000 0.00299 0.00299 0.45462 D48 1.27141 -0.00001 0.00000 -0.00669 -0.00669 1.26472 D49 -0.45107 -0.00001 0.00000 -0.00502 -0.00502 -0.45609 D50 1.75957 0.00000 0.00000 0.00126 0.00126 1.76083 D51 -1.13889 0.00000 0.00000 0.00024 0.00024 -1.13865 D52 -0.09872 0.00002 0.00000 0.00267 0.00267 -0.09605 D53 -2.99718 0.00001 0.00000 0.00165 0.00165 -2.99553 D54 -2.78405 0.00000 0.00000 -0.00019 -0.00019 -2.78424 D55 0.60067 0.00000 0.00000 -0.00121 -0.00121 0.59946 D56 -0.95814 0.00000 0.00000 -0.00028 -0.00028 -0.95842 D57 -2.95522 0.00000 0.00000 -0.00031 -0.00031 -2.95553 D58 1.22249 0.00000 0.00000 -0.00003 -0.00003 1.22246 D59 0.83202 -0.00001 0.00000 -0.00109 -0.00109 0.83093 D60 -1.16506 -0.00001 0.00000 -0.00112 -0.00112 -1.16619 D61 3.01264 -0.00001 0.00000 -0.00084 -0.00084 3.01180 D62 -2.74981 0.00000 0.00000 0.00168 0.00169 -2.74812 D63 1.53629 0.00000 0.00000 0.00165 0.00165 1.53795 D64 -0.56918 0.00000 0.00000 0.00193 0.00193 -0.56725 D65 2.89974 0.00000 0.00000 0.00103 0.00103 2.90077 D66 -0.00047 0.00000 0.00000 0.00188 0.00188 0.00141 D67 0.00000 0.00000 0.00000 0.00004 0.00004 0.00005 D68 -2.90020 0.00000 0.00000 0.00089 0.00089 -2.89931 D69 1.13867 0.00000 0.00000 0.00032 0.00032 1.13899 D70 2.99658 -0.00001 0.00000 0.00070 0.00070 2.99729 D71 -0.59960 0.00000 0.00000 -0.00298 -0.00298 -0.60258 D72 -1.76027 0.00000 0.00000 0.00119 0.00119 -1.75908 D73 0.09764 -0.00001 0.00000 0.00158 0.00158 0.09921 D74 2.78463 0.00000 0.00000 -0.00211 -0.00211 2.78253 D75 -1.22269 0.00000 0.00000 0.00091 0.00091 -1.22179 D76 0.95794 0.00000 0.00000 0.00113 0.00112 0.95906 D77 2.95500 0.00000 0.00000 0.00127 0.00127 2.95626 D78 0.56773 0.00000 0.00000 0.00363 0.00363 0.57136 D79 2.74836 0.00000 0.00000 0.00385 0.00385 2.75221 D80 -1.53777 0.00000 0.00000 0.00399 0.00399 -1.53378 D81 -3.01251 0.00001 0.00000 0.00013 0.00014 -3.01237 D82 -0.83187 0.00001 0.00000 0.00035 0.00035 -0.83152 D83 1.16518 0.00001 0.00000 0.00049 0.00049 1.16568 D84 1.77345 -0.00001 0.00000 -0.00153 -0.00154 1.77191 D85 -2.49008 -0.00001 0.00000 -0.00140 -0.00140 -2.49148 D86 -0.41791 -0.00001 0.00000 -0.00180 -0.00180 -0.41970 D87 0.00078 0.00000 0.00000 -0.00296 -0.00296 -0.00218 D88 -2.15866 -0.00001 0.00000 -0.00367 -0.00367 -2.16233 D89 2.09037 -0.00001 0.00000 -0.00360 -0.00360 2.08677 D90 2.16022 0.00001 0.00000 -0.00222 -0.00222 2.15800 D91 0.00077 0.00000 0.00000 -0.00293 -0.00293 -0.00216 D92 -2.03338 0.00000 0.00000 -0.00286 -0.00286 -2.03624 D93 -2.08871 0.00001 0.00000 -0.00271 -0.00271 -2.09142 D94 2.03503 0.00000 0.00000 -0.00342 -0.00342 2.03161 D95 0.00088 0.00000 0.00000 -0.00335 -0.00335 -0.00247 D96 -1.77466 0.00001 0.00000 0.00598 0.00598 -1.76868 D97 0.41667 0.00001 0.00000 0.00634 0.00634 0.42301 D98 2.48877 0.00001 0.00000 0.00622 0.00622 2.49499 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009729 0.001800 NO RMS Displacement 0.001740 0.001200 NO Predicted change in Energy=-6.191303D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740908 0.694702 -0.997743 2 1 0 -0.459917 1.345896 -1.808521 3 6 0 -0.738946 -0.694492 -0.998112 4 1 0 -0.460229 -1.343080 -1.811939 5 8 0 -1.822461 -1.148984 -0.249472 6 8 0 -1.823730 1.147051 -0.247903 7 6 0 -2.432382 -0.001814 0.334488 8 1 0 -3.508824 -0.002117 0.117869 9 1 0 -2.266627 -0.002268 1.420536 10 6 0 1.177157 1.365301 0.118360 11 1 0 1.074486 2.445481 0.024966 12 6 0 2.118408 0.705068 -0.656450 13 1 0 2.683865 1.246328 -1.412576 14 6 0 2.118324 -0.702702 -0.658018 15 1 0 2.683696 -1.242439 -1.415249 16 6 0 1.175280 -1.363789 0.114500 17 1 0 1.073438 -2.443969 0.019975 18 6 0 0.729619 0.778475 1.441443 19 1 0 -0.253655 1.182272 1.706759 20 1 0 1.418270 1.140756 2.217414 21 6 0 0.730165 -0.779679 1.439879 22 1 0 -0.252214 -1.184619 1.706492 23 1 0 1.420936 -1.143093 2.213364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077205 0.000000 3 C 1.389195 2.213098 0.000000 4 H 2.212296 2.688978 1.077341 0.000000 5 O 2.264695 3.242157 1.393208 2.081983 0.000000 6 O 1.392618 2.082079 2.265138 3.241311 2.296036 7 C 2.262976 3.209272 2.263482 3.208665 1.424434 8 H 3.064557 3.850188 3.065456 3.849191 2.072213 9 H 2.943070 3.938090 2.943271 3.938242 2.073926 10 C 2.318267 2.528490 3.026666 3.707076 3.931239 11 H 2.721546 2.631568 3.767579 4.481379 4.624694 12 C 2.879631 2.895806 3.199996 3.489904 4.374196 13 H 3.493629 3.170182 3.956539 4.092658 5.234243 14 C 3.200525 3.488229 2.877451 2.896645 3.986962 15 H 3.956606 4.091020 3.491235 3.170450 4.655450 16 C 3.024276 3.703279 2.313034 2.527149 3.027386 17 H 3.765482 4.478577 2.716967 2.630589 3.183680 18 C 2.849403 3.507026 3.205893 4.062171 3.617652 19 H 2.790963 3.525126 3.327774 4.336048 3.423850 20 H 3.898493 4.447226 4.285012 5.092532 4.672342 21 C 3.206221 4.060353 2.847691 3.508387 3.083211 22 H 3.329198 4.336123 2.791419 3.528135 2.508534 23 H 4.285122 5.090014 3.896141 4.447678 4.072496 6 7 8 9 10 6 O 0.000000 7 C 1.424615 0.000000 8 H 2.072177 1.098021 0.000000 9 H 2.073832 1.098625 1.799999 0.000000 10 C 3.031023 3.865810 4.881419 3.927538 0.000000 11 H 3.187480 4.287561 5.196739 4.370598 1.089060 12 C 3.987820 4.710768 5.724109 4.903338 1.386431 13 H 4.656687 5.548520 6.500021 5.838912 2.151300 14 C 4.373736 4.710121 5.723427 4.902937 2.401082 15 H 5.233473 5.547520 6.498934 5.838270 3.379634 16 C 3.928067 3.862460 4.878012 3.925073 2.729094 17 H 4.621771 4.284135 5.193203 4.368010 3.811952 18 C 3.083720 3.439834 4.508389 3.096367 1.514993 19 H 2.507405 2.834086 3.810968 2.353107 2.145631 20 H 4.072885 4.436035 5.476359 3.939541 2.124754 21 C 3.617080 3.439283 4.507920 3.096046 2.558740 22 H 3.424326 2.834530 3.811502 2.353208 3.326764 23 H 4.672307 4.436300 5.476812 3.940581 3.277273 11 12 13 14 15 11 H 0.000000 12 C 2.140826 0.000000 13 H 2.468724 1.088316 0.000000 14 C 3.386313 1.407771 2.165158 0.000000 15 H 4.273701 2.165204 2.488768 1.088283 0.000000 16 C 3.811655 2.400838 3.379423 1.386778 2.151784 17 H 4.889453 3.386141 4.273637 2.140905 2.469104 18 C 2.214554 2.516998 3.490472 2.920638 4.007892 19 H 2.487586 3.382183 4.285252 3.843382 4.924854 20 H 2.574358 2.989834 3.845738 3.486620 4.525169 21 C 3.538670 2.919980 4.007262 2.516760 3.490298 22 H 4.214889 3.843730 4.925307 3.382692 4.285811 23 H 4.217461 3.483963 4.522363 2.987496 3.843340 16 17 18 19 20 16 C 0.000000 17 H 1.089081 0.000000 18 C 2.559041 3.538776 0.000000 19 H 3.325594 4.213792 1.095569 0.000000 20 H 3.279335 4.218757 1.098917 1.748664 0.000000 21 C 1.515237 2.214459 1.558155 2.210967 2.183145 22 H 2.145759 2.487500 2.210879 2.366892 2.908424 23 H 2.124685 2.573712 2.183164 2.910022 2.283855 21 22 23 21 C 0.000000 22 H 1.095503 0.000000 23 H 1.098870 1.748735 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759029 0.692779 -0.972429 2 1 0 -0.505101 1.341506 -1.794039 3 6 0 -0.758229 -0.696412 -0.969044 4 1 0 -0.507751 -1.347467 -1.790050 5 8 0 -1.816162 -1.147870 -0.182918 6 8 0 -1.815479 1.148161 -0.187620 7 6 0 -2.405022 0.001444 0.418191 8 1 0 -3.488178 0.001542 0.238126 9 1 0 -2.202606 0.003793 1.498006 10 6 0 1.196263 1.364648 0.076277 11 1 0 1.091384 2.444664 -0.016560 12 6 0 2.110207 0.701445 -0.728124 13 1 0 2.650197 1.240126 -1.504439 14 6 0 2.108906 -0.706323 -0.725817 15 1 0 2.647880 -1.248638 -1.500260 16 6 0 1.192001 -1.364439 0.079987 17 1 0 1.086125 -2.444779 -0.008067 18 6 0 0.793275 0.781835 1.415356 19 1 0 -0.180122 1.187256 1.712684 20 1 0 1.508093 1.145593 2.166578 21 6 0 0.792480 -0.776317 1.418059 22 1 0 -0.180647 -1.179628 1.718877 23 1 0 1.508732 -1.138261 2.168721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100779 1.0125810 0.9485131 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 650.5067042172 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_exo_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001321 -0.000211 0.000312 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668528 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123358 0.000023282 0.000049693 2 1 -0.000029699 0.000008452 -0.000023528 3 6 -0.000142582 -0.000002714 -0.000037853 4 1 0.000032272 -0.000006730 0.000032106 5 8 0.000017690 0.000044106 0.000025305 6 8 -0.000037343 -0.000054462 0.000001125 7 6 0.000040617 -0.000010528 -0.000037586 8 1 0.000000131 -0.000010019 -0.000007002 9 1 0.000021368 -0.000000614 0.000013490 10 6 -0.000088570 0.000018338 -0.000011949 11 1 0.000024137 0.000004167 0.000007425 12 6 0.000075346 -0.000019358 -0.000026441 13 1 0.000002883 -0.000003116 0.000002861 14 6 -0.000076828 -0.000005269 0.000016089 15 1 -0.000003329 -0.000002017 -0.000004253 16 6 0.000093936 0.000032312 0.000029917 17 1 -0.000026901 0.000005356 -0.000021973 18 6 0.000007494 -0.000002404 0.000040867 19 1 -0.000001526 0.000006540 -0.000025524 20 1 -0.000006443 -0.000005738 -0.000000777 21 6 0.000002597 -0.000011724 -0.000020781 22 1 -0.000028586 -0.000009692 -0.000004363 23 1 -0.000000020 0.000001833 0.000003151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142582 RMS 0.000036682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051366 RMS 0.000011098 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03911 0.00075 0.00123 0.00216 0.00388 Eigenvalues --- 0.00509 0.01368 0.01411 0.01472 0.01492 Eigenvalues --- 0.01793 0.01982 0.02295 0.02353 0.02516 Eigenvalues --- 0.02901 0.03111 0.03312 0.03326 0.03728 Eigenvalues --- 0.04110 0.04285 0.04726 0.04997 0.05274 Eigenvalues --- 0.05287 0.05447 0.05467 0.06153 0.06462 Eigenvalues --- 0.08227 0.08330 0.08875 0.09338 0.11185 Eigenvalues --- 0.11771 0.12152 0.12716 0.15481 0.16199 Eigenvalues --- 0.16907 0.18890 0.23010 0.23907 0.25522 Eigenvalues --- 0.26021 0.27565 0.28226 0.29805 0.30385 Eigenvalues --- 0.30981 0.32065 0.33288 0.33982 0.35162 Eigenvalues --- 0.35185 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40715 0.40978 0.43198 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 0.57250 0.55762 0.17450 -0.16815 -0.15104 D10 R2 D7 D3 D71 1 0.14487 -0.13134 0.12070 -0.11239 0.10776 RFO step: Lambda0=6.711840701D-10 Lambda=-1.03583487D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082437 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03562 0.00001 0.00000 0.00016 0.00016 2.03578 R2 2.62520 0.00000 0.00000 0.00004 0.00004 2.62524 R3 2.63167 0.00000 0.00000 0.00070 0.00070 2.63236 R4 4.38089 -0.00001 0.00000 -0.00647 -0.00647 4.37442 R5 2.03588 -0.00001 0.00000 -0.00017 -0.00017 2.03571 R6 2.63278 -0.00003 0.00000 -0.00074 -0.00074 2.63205 R7 4.37100 0.00000 0.00000 0.00596 0.00596 4.37696 R8 2.69179 -0.00005 0.00000 0.00012 0.00012 2.69191 R9 2.69213 -0.00003 0.00000 -0.00030 -0.00030 2.69183 R10 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07495 R11 2.07610 0.00001 0.00000 0.00005 0.00005 2.07615 R12 4.44673 0.00000 0.00000 -0.00172 -0.00172 4.44501 R13 4.44692 -0.00002 0.00000 -0.00140 -0.00140 4.44551 R14 2.05802 0.00000 0.00000 0.00003 0.00003 2.05805 R15 2.61998 0.00005 0.00000 0.00045 0.00045 2.62042 R16 2.86292 0.00001 0.00000 0.00029 0.00029 2.86321 R17 2.05662 0.00000 0.00000 -0.00004 -0.00004 2.05658 R18 2.66030 -0.00001 0.00000 -0.00004 -0.00004 2.66027 R19 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R20 2.62063 -0.00004 0.00000 -0.00040 -0.00040 2.62023 R21 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05804 R22 2.86338 -0.00002 0.00000 -0.00030 -0.00030 2.86309 R23 2.07033 0.00000 0.00000 -0.00006 -0.00006 2.07026 R24 2.07665 -0.00001 0.00000 -0.00007 -0.00007 2.07659 R25 2.94449 0.00000 0.00000 0.00003 0.00003 2.94451 R26 2.07020 0.00001 0.00000 0.00010 0.00010 2.07030 R27 2.07656 0.00000 0.00000 0.00005 0.00005 2.07662 A1 2.21925 0.00000 0.00000 -0.00097 -0.00097 2.21827 A2 1.99515 0.00001 0.00000 -0.00076 -0.00076 1.99438 A3 1.54247 0.00000 0.00000 0.00211 0.00211 1.54458 A4 1.90293 -0.00003 0.00000 -0.00079 -0.00079 1.90214 A5 1.86317 0.00001 0.00000 0.00145 0.00145 1.86462 A6 1.86516 0.00002 0.00000 0.00048 0.00048 1.86564 A7 2.21754 0.00001 0.00000 0.00119 0.00119 2.21873 A8 1.90179 0.00001 0.00000 0.00071 0.00071 1.90249 A9 1.86544 -0.00001 0.00000 -0.00145 -0.00145 1.86399 A10 1.99404 0.00000 0.00000 0.00066 0.00065 1.99470 A11 1.54585 -0.00001 0.00000 -0.00222 -0.00222 1.54363 A12 1.86581 0.00000 0.00000 -0.00038 -0.00038 1.86542 A13 1.86562 0.00000 0.00000 -0.00014 -0.00014 1.86548 A14 1.86541 0.00001 0.00000 0.00014 0.00014 1.86555 A15 1.87437 0.00001 0.00000 -0.00002 -0.00002 1.87436 A16 1.91630 -0.00001 0.00000 -0.00019 -0.00019 1.91611 A17 1.91807 0.00000 0.00000 -0.00023 -0.00023 1.91784 A18 1.91603 0.00000 0.00000 0.00015 0.00015 1.91618 A19 1.91771 0.00000 0.00000 0.00023 0.00023 1.91794 A20 1.92083 0.00000 0.00000 0.00005 0.00005 1.92088 A21 1.82255 0.00000 0.00000 0.00051 0.00051 1.82306 A22 1.82295 0.00000 0.00000 0.00014 0.00014 1.82309 A23 1.05394 0.00001 0.00000 0.00047 0.00047 1.05442 A24 1.73921 0.00001 0.00000 0.00009 0.00009 1.73930 A25 1.72632 0.00000 0.00000 0.00128 0.00128 1.72760 A26 1.63484 0.00000 0.00000 0.00127 0.00127 1.63611 A27 2.08106 0.00000 0.00000 -0.00029 -0.00029 2.08077 A28 2.01665 0.00000 0.00000 -0.00029 -0.00029 2.01636 A29 2.09920 0.00000 0.00000 -0.00059 -0.00059 2.09861 A30 2.09922 0.00001 0.00000 0.00021 0.00021 2.09943 A31 2.06780 -0.00003 0.00000 -0.00050 -0.00050 2.06730 A32 2.09047 0.00001 0.00000 0.00010 0.00010 2.09056 A33 2.09059 -0.00001 0.00000 -0.00006 -0.00006 2.09053 A34 2.06704 0.00002 0.00000 0.00046 0.00046 2.06750 A35 2.09955 -0.00001 0.00000 -0.00020 -0.00020 2.09935 A36 1.72833 0.00000 0.00000 -0.00126 -0.00126 1.72707 A37 1.73945 -0.00001 0.00000 -0.00031 -0.00031 1.73914 A38 1.63694 0.00000 0.00000 -0.00127 -0.00127 1.63567 A39 2.08065 0.00000 0.00000 0.00025 0.00025 2.08091 A40 2.09816 0.00001 0.00000 0.00068 0.00067 2.09884 A41 2.01616 0.00000 0.00000 0.00034 0.00033 2.01650 A42 1.91119 -0.00001 0.00000 -0.00012 -0.00012 1.91107 A43 1.87954 0.00000 0.00000 -0.00013 -0.00013 1.87941 A44 1.96748 0.00000 0.00000 0.00004 0.00004 1.96752 A45 1.84411 0.00000 0.00000 0.00017 0.00017 1.84428 A46 1.94887 0.00000 0.00000 0.00003 0.00003 1.94890 A47 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A48 2.15649 -0.00001 0.00000 -0.00041 -0.00041 2.15608 A49 1.96760 0.00000 0.00000 -0.00009 -0.00009 1.96751 A50 1.91114 0.00000 0.00000 0.00001 0.00001 1.91115 A51 1.87921 0.00000 0.00000 0.00022 0.00022 1.87942 A52 1.94882 0.00000 0.00000 0.00008 0.00008 1.94889 A53 1.90734 0.00000 0.00000 -0.00009 -0.00009 1.90726 A54 1.84435 0.00000 0.00000 -0.00013 -0.00013 1.84422 A55 2.15596 0.00000 0.00000 0.00000 0.00000 2.15596 D1 -0.00555 0.00003 0.00000 0.00710 0.00710 0.00156 D2 -2.50977 0.00001 0.00000 0.00263 0.00263 -2.50714 D3 1.76303 0.00001 0.00000 0.00349 0.00348 1.76651 D4 2.50568 0.00001 0.00000 0.00259 0.00259 2.50827 D5 0.00145 -0.00002 0.00000 -0.00188 -0.00188 -0.00043 D6 -2.00893 -0.00002 0.00000 -0.00103 -0.00103 -2.00996 D7 -1.76850 0.00002 0.00000 0.00352 0.00353 -1.76497 D8 2.01046 -0.00001 0.00000 -0.00095 -0.00095 2.00952 D9 0.00008 -0.00001 0.00000 -0.00009 -0.00009 -0.00002 D10 2.69655 -0.00001 0.00000 -0.00212 -0.00212 2.69443 D11 0.09657 0.00001 0.00000 0.00184 0.00184 0.09841 D12 -1.91116 0.00001 0.00000 0.00028 0.00028 -1.91088 D13 0.87086 0.00000 0.00000 0.00030 0.00030 0.87116 D14 -1.25633 0.00000 0.00000 0.00020 0.00020 -1.25613 D15 2.90755 0.00000 0.00000 0.00030 0.00030 2.90785 D16 3.11352 0.00001 0.00000 0.00033 0.00033 3.11385 D17 0.98633 0.00000 0.00000 0.00023 0.00023 0.98656 D18 -1.13298 0.00001 0.00000 0.00033 0.00033 -1.13265 D19 -1.13538 -0.00001 0.00000 0.00037 0.00037 -1.13501 D20 3.02061 -0.00001 0.00000 0.00027 0.00027 3.02088 D21 0.90131 -0.00001 0.00000 0.00037 0.00037 0.90168 D22 -0.09889 0.00002 0.00000 0.00117 0.00117 -0.09772 D23 -2.69262 -0.00001 0.00000 -0.00289 -0.00289 -2.69551 D24 1.91126 0.00001 0.00000 -0.00038 -0.00038 1.91088 D25 -0.98669 0.00000 0.00000 0.00019 0.00019 -0.98649 D26 -3.11412 0.00001 0.00000 0.00040 0.00039 -3.11372 D27 1.13237 0.00001 0.00000 0.00038 0.00038 1.13275 D28 1.25586 0.00000 0.00000 0.00035 0.00035 1.25620 D29 -0.87158 0.00001 0.00000 0.00055 0.00055 -0.87103 D30 -2.90827 0.00001 0.00000 0.00054 0.00054 -2.90773 D31 -3.02108 -0.00001 0.00000 0.00028 0.00028 -3.02080 D32 1.13467 0.00000 0.00000 0.00048 0.00048 1.13515 D33 -0.90202 0.00001 0.00000 0.00047 0.00047 -0.90156 D34 0.15691 -0.00001 0.00000 -0.00004 -0.00004 0.15687 D35 2.23941 -0.00001 0.00000 0.00003 0.00003 2.23944 D36 -1.92860 -0.00001 0.00000 -0.00018 -0.00018 -1.92878 D37 -0.15602 -0.00001 0.00000 -0.00111 -0.00111 -0.15714 D38 -2.23869 0.00000 0.00000 -0.00096 -0.00096 -2.23966 D39 1.92972 0.00000 0.00000 -0.00127 -0.00127 1.92845 D40 1.57541 0.00000 0.00000 0.00036 0.00036 1.57578 D41 0.48332 -0.00001 0.00000 -0.00023 -0.00023 0.48309 D42 -0.48343 -0.00001 0.00000 0.00038 0.00038 -0.48305 D43 -1.57553 -0.00001 0.00000 -0.00021 -0.00021 -1.57574 D44 -2.59532 -0.00001 0.00000 0.00001 0.00001 -2.59531 D45 2.59577 -0.00001 0.00000 -0.00058 -0.00058 2.59519 D46 -1.26686 0.00000 0.00000 0.00064 0.00064 -1.26623 D47 0.45462 0.00000 0.00000 0.00061 0.00061 0.45523 D48 1.26472 0.00001 0.00000 0.00169 0.00169 1.26641 D49 -0.45609 0.00000 0.00000 0.00110 0.00110 -0.45499 D50 1.76083 0.00000 0.00000 -0.00105 -0.00105 1.75977 D51 -1.13865 0.00001 0.00000 -0.00016 -0.00016 -1.13881 D52 -0.09605 -0.00001 0.00000 -0.00187 -0.00187 -0.09792 D53 -2.99553 0.00000 0.00000 -0.00098 -0.00098 -2.99651 D54 -2.78424 0.00000 0.00000 0.00109 0.00109 -2.78315 D55 0.59946 0.00000 0.00000 0.00198 0.00198 0.60144 D56 -0.95842 0.00000 0.00000 -0.00027 -0.00027 -0.95869 D57 -2.95553 0.00000 0.00000 -0.00034 -0.00034 -2.95587 D58 1.22246 0.00000 0.00000 -0.00030 -0.00030 1.22216 D59 0.83093 0.00001 0.00000 0.00042 0.00042 0.83135 D60 -1.16619 0.00001 0.00000 0.00035 0.00035 -1.16584 D61 3.01180 0.00001 0.00000 0.00039 0.00039 3.01219 D62 -2.74812 0.00000 0.00000 -0.00243 -0.00243 -2.75056 D63 1.53795 0.00000 0.00000 -0.00250 -0.00250 1.53544 D64 -0.56725 0.00000 0.00000 -0.00246 -0.00246 -0.56971 D65 2.90077 -0.00001 0.00000 -0.00096 -0.00096 2.89981 D66 0.00141 -0.00001 0.00000 -0.00184 -0.00184 -0.00043 D67 0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00005 D68 -2.89931 -0.00001 0.00000 -0.00097 -0.00097 -2.90028 D69 1.13899 0.00001 0.00000 -0.00016 -0.00016 1.13883 D70 2.99729 -0.00001 0.00000 -0.00124 -0.00124 2.99605 D71 -0.60258 0.00001 0.00000 0.00194 0.00194 -0.60064 D72 -1.75908 0.00001 0.00000 -0.00107 -0.00107 -1.76015 D73 0.09921 -0.00001 0.00000 -0.00215 -0.00215 0.09707 D74 2.78253 0.00000 0.00000 0.00103 0.00103 2.78356 D75 -1.22179 0.00000 0.00000 -0.00031 -0.00031 -1.22209 D76 0.95906 0.00000 0.00000 -0.00026 -0.00026 0.95880 D77 2.95626 0.00000 0.00000 -0.00029 -0.00029 2.95597 D78 0.57136 0.00000 0.00000 -0.00243 -0.00243 0.56893 D79 2.75221 0.00000 0.00000 -0.00238 -0.00238 2.74983 D80 -1.53378 0.00000 0.00000 -0.00241 -0.00241 -1.53619 D81 -3.01237 0.00001 0.00000 0.00062 0.00062 -3.01176 D82 -0.83152 0.00001 0.00000 0.00067 0.00067 -0.83086 D83 1.16568 0.00001 0.00000 0.00064 0.00064 1.16631 D84 1.77191 0.00000 0.00000 -0.00166 -0.00166 1.77026 D85 -2.49148 0.00001 0.00000 -0.00178 -0.00178 -2.49325 D86 -0.41970 0.00001 0.00000 -0.00164 -0.00164 -0.42134 D87 -0.00218 0.00000 0.00000 0.00255 0.00255 0.00037 D88 -2.16233 0.00000 0.00000 0.00253 0.00253 -2.15980 D89 2.08677 0.00000 0.00000 0.00270 0.00270 2.08947 D90 2.15800 -0.00001 0.00000 0.00243 0.00243 2.16043 D91 -0.00216 0.00000 0.00000 0.00242 0.00242 0.00027 D92 -2.03624 0.00000 0.00000 0.00259 0.00259 -2.03365 D93 -2.09142 0.00000 0.00000 0.00267 0.00267 -2.08875 D94 2.03161 0.00000 0.00000 0.00266 0.00266 2.03427 D95 -0.00247 0.00000 0.00000 0.00283 0.00283 0.00036 D96 -1.76868 0.00000 0.00000 -0.00213 -0.00213 -1.77082 D97 0.42301 0.00000 0.00000 -0.00218 -0.00218 0.42082 D98 2.49499 0.00000 0.00000 -0.00232 -0.00232 2.49266 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003454 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-5.175784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739871 0.695338 -0.997254 2 1 0 -0.460583 1.345996 -1.809165 3 6 0 -0.739815 -0.693876 -0.998707 4 1 0 -0.459316 -1.343181 -1.811230 5 8 0 -1.822750 -1.148270 -0.249893 6 8 0 -1.823425 1.147672 -0.247776 7 6 0 -2.432098 -0.000990 0.334602 8 1 0 -3.508624 -0.001147 0.118422 9 1 0 -2.265843 -0.002004 1.420603 10 6 0 1.175329 1.364664 0.117423 11 1 0 1.072695 2.444895 0.024426 12 6 0 2.118058 0.705149 -0.656627 13 1 0 2.683303 1.246541 -1.412785 14 6 0 2.118624 -0.702603 -0.657804 15 1 0 2.684287 -1.242245 -1.414915 16 6 0 1.176934 -1.364370 0.115399 17 1 0 1.074894 -2.444466 0.020286 18 6 0 0.729397 0.777937 1.441268 19 1 0 -0.253570 1.181733 1.707582 20 1 0 1.419036 1.140414 2.216220 21 6 0 0.730044 -0.780232 1.439989 22 1 0 -0.252678 -1.185286 1.705383 23 1 0 1.419725 -1.143380 2.214612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077291 0.000000 3 C 1.389215 2.212666 0.000000 4 H 2.212878 2.689178 1.077251 0.000000 5 O 2.264966 3.241634 1.392819 2.081998 0.000000 6 O 1.392987 2.081971 2.264820 3.241840 2.295943 7 C 2.263260 3.208891 2.263101 3.209040 1.424496 8 H 3.065260 3.849797 3.064988 3.850050 2.072128 9 H 2.942943 3.937953 2.942875 3.937898 2.073841 10 C 2.314842 2.527508 3.025080 3.704618 3.929152 11 H 2.718487 2.630699 3.766149 4.479532 4.622736 12 C 2.878173 2.896276 3.200270 3.488785 4.373850 13 H 3.492079 3.170336 3.956567 4.091635 5.233733 14 C 3.200072 3.489226 2.878709 2.895947 3.987411 15 H 3.956454 4.092021 3.492623 3.170095 4.656125 16 C 3.025647 3.705603 2.316187 2.527778 3.029562 17 H 3.766581 4.480199 2.719573 2.630795 3.185822 18 C 2.848151 3.507714 3.205978 4.060902 3.617147 19 H 2.790915 3.526662 3.328414 4.335845 3.423879 20 H 3.896843 4.447353 4.284975 5.090855 4.672148 21 C 3.205950 4.061458 2.848716 3.507409 3.083491 22 H 3.328416 4.336204 2.791217 3.526216 2.507908 23 H 4.284953 5.091496 3.897574 4.447259 4.072770 6 7 8 9 10 6 O 0.000000 7 C 1.424455 0.000000 8 H 2.072144 1.098017 0.000000 9 H 2.073880 1.098654 1.800049 0.000000 10 C 3.028693 3.863380 4.879021 3.925268 0.000000 11 H 3.185026 4.285106 5.194269 4.368348 1.089073 12 C 3.987263 4.710104 5.723556 4.902401 1.386669 13 H 4.655923 5.547704 6.499329 5.837894 2.151622 14 C 4.373944 4.710223 5.723677 4.902466 2.400911 15 H 5.233869 5.547875 6.499507 5.837992 3.379495 16 C 3.929937 3.864190 4.879840 3.925852 2.729035 17 H 4.623372 4.285832 5.195004 4.368871 3.811692 18 C 3.083257 3.438966 4.507517 3.095189 1.515147 19 H 2.507793 2.833706 3.810512 2.352197 2.145652 20 H 4.072454 4.435597 5.475924 3.939094 2.124765 21 C 3.617398 3.439221 4.507751 3.095377 2.558913 22 H 3.424145 2.833985 3.810750 2.352465 3.326119 23 H 4.672290 4.435767 5.476068 3.939112 3.278447 11 12 13 14 15 11 H 0.000000 12 C 2.140872 0.000000 13 H 2.468944 1.088294 0.000000 14 C 3.386169 1.407752 2.165184 0.000000 15 H 4.273632 2.165169 2.488787 1.088304 0.000000 16 C 3.811777 2.400968 3.379549 1.386564 2.151486 17 H 4.889363 3.386219 4.273664 2.140857 2.468863 18 C 2.214508 2.516911 3.490410 2.920283 4.007557 19 H 2.487483 3.382489 4.285571 3.843576 4.925105 20 H 2.574020 2.988534 3.844387 3.485132 4.523612 21 C 3.538739 2.920400 4.007661 2.516926 3.490415 22 H 4.214314 3.843595 4.925113 3.382412 4.285472 23 H 4.218182 3.485504 4.523976 2.988899 3.844783 16 17 18 19 20 16 C 0.000000 17 H 1.089066 0.000000 18 C 2.558847 3.538706 0.000000 19 H 3.326263 4.214392 1.095536 0.000000 20 H 3.278110 4.218048 1.098882 1.748723 0.000000 21 C 1.515080 2.214532 1.558169 2.210975 2.183146 22 H 2.145672 2.487475 2.210989 2.367020 2.909375 23 H 2.124730 2.574257 2.183133 2.909148 2.283795 21 22 23 21 C 0.000000 22 H 1.095557 0.000000 23 H 1.098897 1.748714 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758403 0.695067 -0.970350 2 1 0 -0.506623 1.345328 -1.791522 3 6 0 -0.758643 -0.694148 -0.971208 4 1 0 -0.505905 -1.343850 -1.792476 5 8 0 -1.815710 -1.148018 -0.185997 6 8 0 -1.815905 1.147926 -0.184842 7 6 0 -2.404734 -0.000374 0.418283 8 1 0 -3.487956 -0.000415 0.238642 9 1 0 -2.201840 -0.000961 1.498040 10 6 0 1.193524 1.364496 0.078620 11 1 0 1.087995 2.444707 -0.011316 12 6 0 2.109413 0.704473 -0.726593 13 1 0 2.648854 1.245437 -1.501671 14 6 0 2.109690 -0.703279 -0.727186 15 1 0 2.649324 -1.243350 -1.502766 16 6 0 1.194575 -1.364539 0.077712 17 1 0 1.089184 -2.444656 -0.013432 18 6 0 0.792523 0.778413 1.417042 19 1 0 -0.180801 1.182511 1.716280 20 1 0 1.508046 1.141086 2.168067 21 6 0 0.792851 -0.779756 1.416410 22 1 0 -0.180404 -1.184509 1.715067 23 1 0 1.508274 -1.142709 2.167416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100969 1.0126610 0.9485951 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 650.5209686202 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_exo_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001188 0.000018 -0.000281 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668923 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 -0.000038120 0.000015073 -0.000006672 2 1 0.000006916 -0.000001665 0.000006004 3 6 0.000049646 -0.000023120 0.000021010 4 1 -0.000011639 -0.000000551 -0.000011066 5 8 -0.000014317 0.000024589 0.000001079 6 8 0.000000687 -0.000020130 0.000013321 7 6 0.000020240 0.000005054 -0.000013296 8 1 0.000000372 0.000003381 -0.000000287 9 1 0.000011103 0.000000793 0.000000609 10 6 0.000019160 -0.000012036 0.000002180 11 1 -0.000005622 -0.000001134 -0.000005207 12 6 -0.000022481 -0.000002713 0.000009355 13 1 -0.000001549 0.000000165 -0.000002122 14 6 0.000028106 0.000011576 -0.000009660 15 1 0.000000426 0.000001501 0.000000316 16 6 -0.000040696 -0.000006124 -0.000006936 17 1 0.000011513 -0.000002008 0.000003077 18 6 0.000001732 0.000004534 -0.000002006 19 1 -0.000011620 0.000002628 -0.000005884 20 1 -0.000000131 0.000000181 0.000000999 21 6 0.000004119 0.000000586 0.000020540 22 1 -0.000003006 -0.000001854 -0.000016964 23 1 -0.000004840 0.000001276 0.000001611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049646 RMS 0.000013575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021955 RMS 0.000004285 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00094 0.00125 0.00220 0.00482 Eigenvalues --- 0.00514 0.01369 0.01408 0.01471 0.01492 Eigenvalues --- 0.01790 0.01988 0.02302 0.02351 0.02529 Eigenvalues --- 0.02900 0.03115 0.03311 0.03337 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05448 0.05459 0.06148 0.06463 Eigenvalues --- 0.08227 0.08331 0.08877 0.09344 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15488 0.16204 Eigenvalues --- 0.16908 0.18901 0.23025 0.23913 0.25532 Eigenvalues --- 0.26020 0.27568 0.28228 0.29806 0.30385 Eigenvalues --- 0.30981 0.32066 0.33292 0.33987 0.35162 Eigenvalues --- 0.35185 0.36042 0.36145 0.38807 0.38926 Eigenvalues --- 0.40741 0.40981 0.43198 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 0.56616 0.56368 0.17223 -0.17106 -0.14972 D10 R2 D7 D3 D71 1 0.14868 -0.13124 0.11657 -0.11510 0.10634 RFO step: Lambda0=4.813368204D-09 Lambda=-1.49392037D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043408 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03578 0.00000 0.00000 -0.00004 -0.00004 2.03575 R2 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R3 2.63236 -0.00001 0.00000 -0.00016 -0.00016 2.63220 R4 4.37442 0.00000 0.00000 0.00134 0.00134 4.37576 R5 2.03571 0.00001 0.00000 0.00004 0.00004 2.03575 R6 2.63205 0.00000 0.00000 0.00014 0.00014 2.63219 R7 4.37696 -0.00001 0.00000 -0.00088 -0.00088 4.37608 R8 2.69191 -0.00001 0.00000 -0.00012 -0.00012 2.69179 R9 2.69183 -0.00002 0.00000 -0.00006 -0.00006 2.69177 R10 2.07495 0.00000 0.00000 -0.00003 -0.00003 2.07492 R11 2.07615 -0.00001 0.00000 0.00002 0.00003 2.07618 R12 4.44501 -0.00001 0.00000 -0.00336 -0.00336 4.44165 R13 4.44551 0.00000 0.00000 -0.00413 -0.00413 4.44139 R14 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R15 2.62042 -0.00001 0.00000 -0.00013 -0.00013 2.62030 R16 2.86321 0.00000 0.00000 -0.00005 -0.00005 2.86317 R17 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R18 2.66027 0.00000 0.00000 0.00001 0.00001 2.66027 R19 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R20 2.62023 0.00002 0.00000 0.00007 0.00007 2.62030 R21 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R22 2.86309 0.00001 0.00000 0.00007 0.00007 2.86316 R23 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R24 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R25 2.94451 0.00000 0.00000 0.00002 0.00002 2.94453 R26 2.07030 0.00000 0.00000 -0.00002 -0.00002 2.07028 R27 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07659 A1 2.21827 0.00000 0.00000 0.00023 0.00023 2.21851 A2 1.99438 0.00000 0.00000 0.00014 0.00014 1.99453 A3 1.54458 0.00000 0.00000 -0.00039 -0.00039 1.54419 A4 1.90214 0.00000 0.00000 0.00014 0.00014 1.90228 A5 1.86462 0.00000 0.00000 -0.00031 -0.00031 1.86432 A6 1.86564 0.00000 0.00000 -0.00013 -0.00013 1.86551 A7 2.21873 0.00000 0.00000 -0.00019 -0.00019 2.21854 A8 1.90249 -0.00001 0.00000 -0.00022 -0.00022 1.90228 A9 1.86399 0.00000 0.00000 0.00028 0.00028 1.86427 A10 1.99470 0.00000 0.00000 -0.00016 -0.00016 1.99454 A11 1.54363 0.00000 0.00000 0.00050 0.00050 1.54414 A12 1.86542 0.00001 0.00000 0.00013 0.00013 1.86555 A13 1.86548 0.00000 0.00000 -0.00002 -0.00002 1.86546 A14 1.86555 0.00000 0.00000 -0.00009 -0.00009 1.86546 A15 1.87436 0.00000 0.00000 -0.00003 -0.00003 1.87432 A16 1.91611 0.00000 0.00000 0.00004 0.00004 1.91615 A17 1.91784 0.00000 0.00000 0.00005 0.00005 1.91789 A18 1.91618 0.00000 0.00000 -0.00003 -0.00003 1.91615 A19 1.91794 0.00000 0.00000 -0.00005 -0.00005 1.91789 A20 1.92088 0.00000 0.00000 0.00002 0.00002 1.92090 A21 1.82306 0.00000 0.00000 0.00078 0.00078 1.82384 A22 1.82309 0.00000 0.00000 0.00066 0.00066 1.82375 A23 1.05442 0.00000 0.00000 0.00101 0.00101 1.05542 A24 1.73930 0.00000 0.00000 -0.00006 -0.00006 1.73924 A25 1.72760 0.00000 0.00000 -0.00022 -0.00021 1.72739 A26 1.63611 0.00000 0.00000 -0.00030 -0.00030 1.63581 A27 2.08077 0.00000 0.00000 0.00006 0.00006 2.08082 A28 2.01636 0.00000 0.00000 0.00006 0.00006 2.01642 A29 2.09861 0.00000 0.00000 0.00014 0.00014 2.09875 A30 2.09943 0.00000 0.00000 -0.00004 -0.00004 2.09939 A31 2.06730 0.00001 0.00000 0.00011 0.00011 2.06741 A32 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A33 2.09053 0.00000 0.00000 0.00001 0.00001 2.09054 A34 2.06750 -0.00001 0.00000 -0.00008 -0.00008 2.06742 A35 2.09935 0.00001 0.00000 0.00003 0.00003 2.09938 A36 1.72707 0.00000 0.00000 0.00026 0.00026 1.72733 A37 1.73914 0.00000 0.00000 0.00017 0.00017 1.73931 A38 1.63567 0.00000 0.00000 0.00001 0.00001 1.63568 A39 2.08091 0.00000 0.00000 -0.00010 -0.00010 2.08081 A40 2.09884 0.00000 0.00000 -0.00003 -0.00003 2.09880 A41 2.01650 0.00000 0.00000 -0.00007 -0.00007 2.01643 A42 1.91107 0.00000 0.00000 -0.00005 -0.00005 1.91102 A43 1.87941 0.00000 0.00000 0.00003 0.00003 1.87944 A44 1.96752 0.00000 0.00000 0.00001 0.00001 1.96753 A45 1.84428 0.00000 0.00000 0.00001 0.00001 1.84428 A46 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A47 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A48 2.15608 0.00000 0.00000 -0.00039 -0.00039 2.15569 A49 1.96751 0.00000 0.00000 0.00000 0.00000 1.96751 A50 1.91115 0.00000 0.00000 -0.00018 -0.00018 1.91097 A51 1.87942 0.00000 0.00000 0.00008 0.00008 1.87950 A52 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A53 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A54 1.84422 0.00000 0.00000 0.00005 0.00005 1.84427 A55 2.15596 0.00000 0.00000 -0.00012 -0.00012 2.15584 D1 0.00156 -0.00001 0.00000 -0.00148 -0.00148 0.00008 D2 -2.50714 0.00000 0.00000 -0.00047 -0.00047 -2.50761 D3 1.76651 0.00000 0.00000 -0.00066 -0.00066 1.76585 D4 2.50827 0.00000 0.00000 -0.00057 -0.00057 2.50770 D5 -0.00043 0.00001 0.00000 0.00044 0.00044 0.00001 D6 -2.00996 0.00000 0.00000 0.00025 0.00025 -2.00971 D7 -1.76497 -0.00001 0.00000 -0.00081 -0.00081 -1.76578 D8 2.00952 0.00001 0.00000 0.00020 0.00020 2.00971 D9 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D10 2.69443 0.00000 0.00000 0.00118 0.00118 2.69561 D11 0.09841 -0.00001 0.00000 0.00037 0.00037 0.09877 D12 -1.91088 0.00000 0.00000 0.00072 0.00072 -1.91016 D13 0.87116 0.00000 0.00000 -0.00010 -0.00010 0.87106 D14 -1.25613 0.00000 0.00000 -0.00008 -0.00008 -1.25621 D15 2.90785 0.00000 0.00000 -0.00012 -0.00012 2.90773 D16 3.11385 0.00000 0.00000 -0.00006 -0.00006 3.11379 D17 0.98656 0.00000 0.00000 -0.00003 -0.00003 0.98652 D18 -1.13265 0.00000 0.00000 -0.00008 -0.00008 -1.13272 D19 -1.13501 0.00000 0.00000 -0.00011 -0.00011 -1.13512 D20 3.02088 0.00000 0.00000 -0.00009 -0.00009 3.02080 D21 0.90168 0.00000 0.00000 -0.00013 -0.00013 0.90155 D22 -0.09772 0.00000 0.00000 -0.00106 -0.00106 -0.09879 D23 -2.69551 0.00001 0.00000 -0.00019 -0.00019 -2.69570 D24 1.91088 0.00000 0.00000 -0.00077 -0.00077 1.91011 D25 -0.98649 0.00000 0.00000 0.00001 0.00001 -0.98648 D26 -3.11372 0.00000 0.00000 -0.00001 -0.00001 -3.11374 D27 1.13275 0.00000 0.00000 0.00002 0.00002 1.13278 D28 1.25620 0.00000 0.00000 0.00005 0.00005 1.25626 D29 -0.87103 0.00000 0.00000 0.00003 0.00003 -0.87100 D30 -2.90773 0.00000 0.00000 0.00007 0.00007 -2.90767 D31 -3.02080 0.00001 0.00000 0.00006 0.00006 -3.02075 D32 1.13515 0.00001 0.00000 0.00003 0.00003 1.13518 D33 -0.90156 0.00001 0.00000 0.00007 0.00007 -0.90148 D34 0.15687 0.00000 0.00000 0.00128 0.00128 0.15816 D35 2.23944 0.00000 0.00000 0.00125 0.00125 2.24069 D36 -1.92878 0.00000 0.00000 0.00134 0.00134 -1.92744 D37 -0.15714 0.00000 0.00000 -0.00101 -0.00101 -0.15815 D38 -2.23966 0.00000 0.00000 -0.00102 -0.00102 -2.24068 D39 1.92845 0.00000 0.00000 -0.00100 -0.00100 1.92745 D40 1.57578 0.00001 0.00000 0.00061 0.00061 1.57639 D41 0.48309 0.00000 0.00000 -0.00067 -0.00067 0.48242 D42 -0.48305 0.00000 0.00000 0.00065 0.00065 -0.48240 D43 -1.57574 0.00000 0.00000 -0.00063 -0.00063 -1.57637 D44 -2.59531 0.00000 0.00000 0.00070 0.00070 -2.59461 D45 2.59519 0.00000 0.00000 -0.00058 -0.00058 2.59461 D46 -1.26623 0.00000 0.00000 -0.00132 -0.00132 -1.26755 D47 0.45523 0.00000 0.00000 -0.00080 -0.00080 0.45444 D48 1.26641 0.00000 0.00000 0.00141 0.00141 1.26782 D49 -0.45499 0.00000 0.00000 0.00068 0.00068 -0.45431 D50 1.75977 0.00000 0.00000 0.00017 0.00017 1.75994 D51 -1.13881 0.00000 0.00000 -0.00004 -0.00004 -1.13886 D52 -0.09792 0.00000 0.00000 0.00036 0.00036 -0.09756 D53 -2.99651 0.00000 0.00000 0.00015 0.00015 -2.99636 D54 -2.78315 0.00000 0.00000 -0.00028 -0.00028 -2.78343 D55 0.60144 0.00000 0.00000 -0.00049 -0.00049 0.60096 D56 -0.95869 0.00000 0.00000 -0.00001 -0.00001 -0.95870 D57 -2.95587 0.00000 0.00000 -0.00001 -0.00001 -2.95588 D58 1.22216 0.00000 0.00000 -0.00003 -0.00003 1.22213 D59 0.83135 0.00000 0.00000 -0.00022 -0.00022 0.83113 D60 -1.16584 0.00000 0.00000 -0.00022 -0.00022 -1.16605 D61 3.01219 0.00000 0.00000 -0.00023 -0.00023 3.01196 D62 -2.75056 0.00000 0.00000 0.00040 0.00040 -2.75016 D63 1.53544 0.00000 0.00000 0.00040 0.00040 1.53584 D64 -0.56971 0.00000 0.00000 0.00038 0.00038 -0.56933 D65 2.89981 0.00000 0.00000 0.00027 0.00027 2.90008 D66 -0.00043 0.00000 0.00000 0.00042 0.00042 -0.00001 D67 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00002 D68 -2.90028 0.00000 0.00000 0.00021 0.00021 -2.90007 D69 1.13883 0.00000 0.00000 -0.00006 -0.00006 1.13878 D70 2.99605 0.00000 0.00000 0.00027 0.00027 2.99632 D71 -0.60064 0.00000 0.00000 -0.00022 -0.00022 -0.60086 D72 -1.76015 0.00000 0.00000 0.00010 0.00010 -1.76005 D73 0.09707 0.00000 0.00000 0.00043 0.00043 0.09750 D74 2.78356 0.00000 0.00000 -0.00006 -0.00006 2.78350 D75 -1.22209 0.00000 0.00000 -0.00018 -0.00018 -1.22227 D76 0.95880 0.00000 0.00000 -0.00028 -0.00028 0.95853 D77 2.95597 0.00000 0.00000 -0.00027 -0.00027 2.95570 D78 0.56893 0.00000 0.00000 0.00012 0.00012 0.56906 D79 2.74983 0.00000 0.00000 0.00003 0.00003 2.74986 D80 -1.53619 0.00000 0.00000 0.00003 0.00003 -1.53615 D81 -3.01176 0.00000 0.00000 -0.00036 -0.00036 -3.01212 D82 -0.83086 0.00000 0.00000 -0.00046 -0.00046 -0.83132 D83 1.16631 0.00000 0.00000 -0.00045 -0.00045 1.16586 D84 1.77026 0.00000 0.00000 0.00089 0.00089 1.77114 D85 -2.49325 0.00000 0.00000 0.00091 0.00091 -2.49235 D86 -0.42134 0.00000 0.00000 0.00091 0.00091 -0.42043 D87 0.00037 0.00000 0.00000 -0.00020 -0.00020 0.00017 D88 -2.15980 0.00000 0.00000 0.00002 0.00002 -2.15978 D89 2.08947 0.00000 0.00000 -0.00008 -0.00008 2.08939 D90 2.16043 0.00000 0.00000 -0.00025 -0.00025 2.16019 D91 0.00027 0.00000 0.00000 -0.00003 -0.00003 0.00023 D92 -2.03365 0.00000 0.00000 -0.00013 -0.00013 -2.03378 D93 -2.08875 0.00000 0.00000 -0.00024 -0.00024 -2.08898 D94 2.03427 0.00000 0.00000 -0.00002 -0.00002 2.03425 D95 0.00036 0.00000 0.00000 -0.00012 -0.00012 0.00024 D96 -1.77082 0.00000 0.00000 -0.00059 -0.00059 -1.77140 D97 0.42082 0.00000 0.00000 -0.00070 -0.00070 0.42013 D98 2.49266 0.00000 0.00000 -0.00061 -0.00061 2.49205 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003350 0.001800 NO RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-7.228831D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740099 0.695195 -0.997620 2 1 0 -0.460440 1.345985 -1.809270 3 6 0 -0.739643 -0.694023 -0.998839 4 1 0 -0.459502 -1.343235 -1.811586 5 8 0 -1.822799 -1.148341 -0.250161 6 8 0 -1.823547 1.147498 -0.248133 7 6 0 -2.431535 -0.001129 0.334952 8 1 0 -3.508280 -0.001294 0.119950 9 1 0 -2.264071 -0.002032 1.420781 10 6 0 1.175573 1.364787 0.117560 11 1 0 1.072896 2.445001 0.024452 12 6 0 2.118119 0.705169 -0.656503 13 1 0 2.683468 1.246544 -1.412603 14 6 0 2.118668 -0.702586 -0.657700 15 1 0 2.684451 -1.242235 -1.414710 16 6 0 1.176647 -1.364272 0.115240 17 1 0 1.074808 -2.444402 0.020249 18 6 0 0.729114 0.778036 1.441189 19 1 0 -0.253923 1.181940 1.707125 20 1 0 1.418489 1.140391 2.216440 21 6 0 0.729596 -0.780142 1.439824 22 1 0 -0.253246 -1.185132 1.704822 23 1 0 1.419008 -1.143435 2.214601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077271 0.000000 3 C 1.389218 2.212777 0.000000 4 H 2.212797 2.689220 1.077271 0.000000 5 O 2.264852 3.241682 1.392893 2.081972 0.000000 6 O 1.392900 2.081972 2.264864 3.241721 2.295840 7 C 2.263089 3.208990 2.263095 3.209016 1.424434 8 H 3.065434 3.850503 3.065438 3.850543 2.072087 9 H 2.942325 3.937443 2.942328 3.937447 2.073835 10 C 2.315551 2.527759 3.025409 3.705193 3.929537 11 H 2.719081 2.630873 3.766416 4.479956 4.623047 12 C 2.878518 2.896288 3.200271 3.489169 4.373950 13 H 3.492421 3.170393 3.956601 4.091992 5.233850 14 C 3.200294 3.489205 2.878609 2.896350 3.987473 15 H 3.956657 4.092053 3.492550 3.170513 4.656210 16 C 3.025521 3.705305 2.315724 2.527862 3.029327 17 H 3.766565 4.480085 2.719302 2.631026 3.185753 18 C 2.848375 3.507576 3.205923 4.061175 3.617161 19 H 2.790866 3.526272 3.328274 4.335908 3.423821 20 H 3.897163 4.447357 4.284931 5.091193 4.672083 21 C 3.205894 4.061184 2.848361 3.507520 3.083236 22 H 3.328039 4.335703 2.790619 3.525999 2.507351 23 H 4.284935 5.091275 3.897172 4.447348 4.072394 6 7 8 9 10 6 O 0.000000 7 C 1.424424 0.000000 8 H 2.072084 1.098000 0.000000 9 H 2.073826 1.098667 1.800061 0.000000 10 C 3.029137 3.863187 4.879002 3.923994 0.000000 11 H 3.185467 4.284974 5.194290 4.367271 1.089070 12 C 3.987374 4.709691 5.723489 4.900900 1.386600 13 H 4.656070 5.547422 6.499504 5.836536 2.151541 14 C 4.373971 4.709750 5.723556 4.900945 2.400935 15 H 5.233906 5.547519 6.499617 5.836607 3.379515 16 C 3.929656 3.863342 4.879167 3.924114 2.729060 17 H 4.623229 4.285214 5.194556 4.367468 3.811764 18 C 3.083244 3.438105 4.506500 3.093232 1.515123 19 H 2.507577 2.832756 3.809200 2.350421 2.145603 20 H 4.072465 4.434608 5.474647 3.936934 2.124773 21 C 3.617118 3.438074 4.506469 3.093196 2.558906 22 H 3.423601 2.832551 3.809007 2.350281 3.326110 23 H 4.672002 4.434482 5.474506 3.936753 3.278418 11 12 13 14 15 11 H 0.000000 12 C 2.140842 0.000000 13 H 2.468880 1.088299 0.000000 14 C 3.386189 1.407756 2.165176 0.000000 15 H 4.273640 2.165177 2.488780 1.088299 0.000000 16 C 3.811767 2.400946 3.379523 1.386603 2.151537 17 H 4.889405 3.386191 4.273633 2.140836 2.468859 18 C 2.214521 2.516933 3.490434 2.920349 4.007617 19 H 2.487401 3.382400 4.285458 3.843570 4.925091 20 H 2.574152 2.988763 3.844659 3.485326 4.523806 21 C 3.538740 2.920399 4.007669 2.516971 3.490466 22 H 4.214280 3.843496 4.925005 3.382357 4.285418 23 H 4.218225 3.485589 4.524099 2.988978 3.844868 16 17 18 19 20 16 C 0.000000 17 H 1.089071 0.000000 18 C 2.558888 3.538740 0.000000 19 H 3.326233 4.214432 1.095547 0.000000 20 H 3.278241 4.218070 1.098887 1.748739 0.000000 21 C 1.515119 2.214526 1.558179 2.211001 2.183152 22 H 2.145567 2.487424 2.211009 2.367073 2.909382 23 H 2.124812 2.574135 2.183156 2.909227 2.283827 21 22 23 21 C 0.000000 22 H 1.095546 0.000000 23 H 1.098886 1.748727 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758517 0.694666 -0.970920 2 1 0 -0.506266 1.344716 -1.792087 3 6 0 -0.758517 -0.694553 -0.971031 4 1 0 -0.506208 -1.344504 -1.792259 5 8 0 -1.815876 -1.147921 -0.185793 6 8 0 -1.815872 1.147920 -0.185597 7 6 0 -2.404140 -0.000045 0.418638 8 1 0 -3.487538 -0.000031 0.240163 9 1 0 -2.200061 -0.000135 1.498185 10 6 0 1.193963 1.364525 0.078313 11 1 0 1.088518 2.444697 -0.012144 12 6 0 2.109602 0.703983 -0.726640 13 1 0 2.649226 1.244570 -1.501860 14 6 0 2.109691 -0.703773 -0.726717 15 1 0 2.649396 -1.244209 -1.501986 16 6 0 1.194144 -1.364535 0.078165 17 1 0 1.088830 -2.444708 -0.012455 18 6 0 0.792335 0.778976 1.416754 19 1 0 -0.181029 1.183412 1.715447 20 1 0 1.507634 1.141725 2.167961 21 6 0 0.792307 -0.779203 1.416634 22 1 0 -0.181135 -1.183661 1.715036 23 1 0 1.507411 -1.142102 2.167953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100695 1.0127349 0.9486745 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 650.5327532118 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_exo_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000196 0.000028 0.000050 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 0.000005064 0.000000234 -0.000002017 2 1 0.000001435 0.000001082 0.000000579 3 6 -0.000001290 0.000001920 -0.000003991 4 1 0.000001355 0.000000265 0.000001066 5 8 -0.000000716 -0.000006812 0.000002198 6 8 -0.000000005 0.000005469 -0.000003160 7 6 -0.000005773 -0.000001913 0.000002280 8 1 0.000000360 -0.000000281 -0.000000291 9 1 0.000001490 -0.000000475 -0.000000724 10 6 -0.000000624 -0.000000075 0.000002360 11 1 0.000000242 -0.000000080 -0.000001856 12 6 0.000001952 0.000001150 -0.000000692 13 1 -0.000000798 -0.000000236 -0.000000460 14 6 -0.000003200 -0.000002660 0.000005207 15 1 -0.000000775 0.000000041 -0.000000605 16 6 0.000004296 0.000002361 -0.000001064 17 1 -0.000001351 0.000000315 -0.000001536 18 6 -0.000000131 -0.000000584 0.000002070 19 1 0.000000034 0.000001108 -0.000001033 20 1 -0.000000934 0.000000325 0.000001257 21 6 -0.000000964 0.000000260 -0.000001213 22 1 -0.000001127 -0.000000862 0.000001617 23 1 0.000001459 -0.000000555 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006812 RMS 0.000002101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006052 RMS 0.000000944 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03873 0.00089 0.00111 0.00219 0.00483 Eigenvalues --- 0.00516 0.01369 0.01409 0.01473 0.01492 Eigenvalues --- 0.01786 0.01989 0.02302 0.02350 0.02530 Eigenvalues --- 0.02899 0.03115 0.03309 0.03337 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04989 0.05274 Eigenvalues --- 0.05289 0.05448 0.05455 0.06143 0.06463 Eigenvalues --- 0.08227 0.08332 0.08879 0.09350 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15487 0.16205 Eigenvalues --- 0.16908 0.18908 0.23044 0.23912 0.25532 Eigenvalues --- 0.26020 0.27570 0.28227 0.29806 0.30385 Eigenvalues --- 0.30980 0.32067 0.33294 0.33993 0.35162 Eigenvalues --- 0.35186 0.36042 0.36145 0.38807 0.38926 Eigenvalues --- 0.40741 0.40984 0.43198 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 0.56607 0.56403 0.17183 -0.17065 -0.15029 D10 R2 D7 D3 D71 1 0.14916 -0.13106 0.11679 -0.11498 0.10675 RFO step: Lambda0=3.269014226D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006912 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R2 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R3 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R4 4.37576 0.00000 0.00000 0.00009 0.00009 4.37585 R5 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R6 2.63219 0.00000 0.00000 0.00002 0.00002 2.63221 R7 4.37608 0.00000 0.00000 -0.00015 -0.00015 4.37593 R8 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R9 2.69177 0.00001 0.00000 0.00003 0.00003 2.69180 R10 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R11 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R12 4.44165 0.00000 0.00000 -0.00050 -0.00050 4.44115 R13 4.44139 0.00000 0.00000 -0.00017 -0.00017 4.44122 R14 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R15 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R16 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R17 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R18 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R21 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R22 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R24 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R25 2.94453 0.00000 0.00000 0.00000 0.00000 2.94454 R26 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R27 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 A1 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A2 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A3 1.54419 0.00000 0.00000 -0.00004 -0.00004 1.54415 A4 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A5 1.86432 0.00000 0.00000 -0.00001 -0.00001 1.86430 A6 1.86551 0.00000 0.00000 0.00005 0.00005 1.86556 A7 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A8 1.90228 0.00000 0.00000 0.00001 0.00001 1.90228 A9 1.86427 0.00000 0.00000 0.00001 0.00001 1.86429 A10 1.99454 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54414 0.00000 0.00000 0.00001 0.00001 1.54414 A12 1.86555 0.00000 0.00000 0.00001 0.00001 1.86556 A13 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A14 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86545 A15 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A16 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A17 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A18 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91615 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A21 1.82384 0.00000 0.00000 0.00012 0.00012 1.82396 A22 1.82375 0.00000 0.00000 0.00019 0.00019 1.82394 A23 1.05542 0.00000 0.00000 0.00010 0.00010 1.05552 A24 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A25 1.72739 0.00000 0.00000 -0.00003 -0.00003 1.72735 A26 1.63581 0.00000 0.00000 -0.00003 -0.00003 1.63578 A27 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A28 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A29 2.09875 0.00000 0.00000 0.00002 0.00002 2.09877 A30 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A31 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A32 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A33 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A34 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A35 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A36 1.72733 0.00000 0.00000 0.00002 0.00002 1.72734 A37 1.73931 0.00000 0.00000 -0.00005 -0.00005 1.73925 A38 1.63568 0.00000 0.00000 0.00008 0.00008 1.63576 A39 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A40 2.09880 0.00000 0.00000 -0.00003 -0.00003 2.09877 A41 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A42 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A43 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A44 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A45 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A46 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A47 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A48 2.15569 0.00000 0.00000 0.00001 0.00001 2.15570 A49 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A50 1.91097 0.00000 0.00000 0.00002 0.00002 1.91100 A51 1.87950 0.00000 0.00000 -0.00003 -0.00003 1.87946 A52 1.94892 0.00000 0.00000 0.00000 0.00000 1.94892 A53 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A54 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A55 2.15584 0.00000 0.00000 -0.00015 -0.00015 2.15568 D1 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D2 -2.50761 0.00000 0.00000 -0.00004 -0.00004 -2.50765 D3 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D4 2.50770 0.00000 0.00000 -0.00006 -0.00006 2.50764 D5 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D6 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D7 -1.76578 0.00000 0.00000 -0.00001 -0.00001 -1.76579 D8 2.00971 0.00000 0.00000 0.00002 0.00002 2.00973 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 2.69561 0.00000 0.00000 0.00016 0.00016 2.69577 D11 0.09877 0.00000 0.00000 0.00014 0.00014 0.09891 D12 -1.91016 0.00000 0.00000 0.00013 0.00013 -1.91002 D13 0.87106 0.00000 0.00000 -0.00003 -0.00003 0.87103 D14 -1.25621 0.00000 0.00000 -0.00001 -0.00001 -1.25621 D15 2.90773 0.00000 0.00000 -0.00002 -0.00002 2.90772 D16 3.11379 0.00000 0.00000 -0.00002 -0.00002 3.11377 D17 0.98652 0.00000 0.00000 0.00000 0.00000 0.98652 D18 -1.13272 0.00000 0.00000 -0.00001 -0.00001 -1.13274 D19 -1.13512 0.00000 0.00000 -0.00001 -0.00001 -1.13514 D20 3.02080 0.00000 0.00000 0.00001 0.00001 3.02081 D21 0.90155 0.00000 0.00000 0.00000 0.00000 0.90155 D22 -0.09879 0.00000 0.00000 -0.00010 -0.00010 -0.09889 D23 -2.69570 0.00000 0.00000 -0.00007 -0.00007 -2.69577 D24 1.91011 0.00000 0.00000 -0.00008 -0.00008 1.91003 D25 -0.98648 0.00000 0.00000 -0.00002 -0.00002 -0.98650 D26 -3.11374 0.00000 0.00000 -0.00001 -0.00001 -3.11375 D27 1.13278 0.00000 0.00000 -0.00003 -0.00003 1.13275 D28 1.25626 0.00000 0.00000 -0.00002 -0.00002 1.25623 D29 -0.87100 0.00000 0.00000 -0.00002 -0.00002 -0.87102 D30 -2.90767 0.00000 0.00000 -0.00003 -0.00003 -2.90770 D31 -3.02075 0.00000 0.00000 -0.00003 -0.00003 -3.02078 D32 1.13518 0.00000 0.00000 -0.00003 -0.00003 1.13515 D33 -0.90148 0.00000 0.00000 -0.00004 -0.00004 -0.90153 D34 0.15816 0.00000 0.00000 0.00019 0.00019 0.15834 D35 2.24069 0.00000 0.00000 0.00018 0.00018 2.24087 D36 -1.92744 0.00000 0.00000 0.00020 0.00020 -1.92725 D37 -0.15815 0.00000 0.00000 -0.00020 -0.00020 -0.15836 D38 -2.24068 0.00000 0.00000 -0.00020 -0.00020 -2.24088 D39 1.92745 0.00000 0.00000 -0.00022 -0.00022 1.92723 D40 1.57639 0.00000 0.00000 0.00006 0.00006 1.57644 D41 0.48242 0.00000 0.00000 -0.00009 -0.00009 0.48232 D42 -0.48240 0.00000 0.00000 0.00007 0.00007 -0.48233 D43 -1.57637 0.00000 0.00000 -0.00008 -0.00008 -1.57646 D44 -2.59461 0.00000 0.00000 0.00007 0.00007 -2.59454 D45 2.59461 0.00000 0.00000 -0.00008 -0.00008 2.59453 D46 -1.26755 0.00000 0.00000 -0.00020 -0.00020 -1.26775 D47 0.45444 0.00000 0.00000 -0.00002 -0.00002 0.45442 D48 1.26782 0.00000 0.00000 -0.00004 -0.00004 1.26778 D49 -0.45431 0.00000 0.00000 -0.00009 -0.00009 -0.45440 D50 1.75994 0.00000 0.00000 -0.00002 -0.00002 1.75993 D51 -1.13886 0.00000 0.00000 0.00002 0.00002 -1.13883 D52 -0.09756 0.00000 0.00000 0.00001 0.00001 -0.09754 D53 -2.99636 0.00000 0.00000 0.00005 0.00005 -2.99631 D54 -2.78343 0.00000 0.00000 -0.00006 -0.00006 -2.78349 D55 0.60096 0.00000 0.00000 -0.00002 -0.00002 0.60093 D56 -0.95870 0.00000 0.00000 0.00007 0.00007 -0.95863 D57 -2.95588 0.00000 0.00000 0.00007 0.00007 -2.95581 D58 1.22213 0.00000 0.00000 0.00006 0.00006 1.22219 D59 0.83113 0.00000 0.00000 0.00005 0.00005 0.83118 D60 -1.16605 0.00000 0.00000 0.00006 0.00006 -1.16600 D61 3.01196 0.00000 0.00000 0.00005 0.00005 3.01200 D62 -2.75016 0.00000 0.00000 0.00012 0.00012 -2.75004 D63 1.53584 0.00000 0.00000 0.00012 0.00012 1.53596 D64 -0.56933 0.00000 0.00000 0.00011 0.00011 -0.56922 D65 2.90008 0.00000 0.00000 -0.00005 -0.00005 2.90003 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D67 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D68 -2.90007 0.00000 0.00000 0.00004 0.00004 -2.90002 D69 1.13878 0.00000 0.00000 0.00004 0.00004 1.13881 D70 2.99632 0.00000 0.00000 -0.00001 -0.00001 2.99630 D71 -0.60086 0.00000 0.00000 -0.00006 -0.00006 -0.60093 D72 -1.76005 0.00000 0.00000 0.00009 0.00009 -1.75995 D73 0.09750 0.00000 0.00000 0.00004 0.00004 0.09754 D74 2.78350 0.00000 0.00000 -0.00001 -0.00001 2.78349 D75 -1.22227 0.00000 0.00000 0.00008 0.00008 -1.22219 D76 0.95853 0.00000 0.00000 0.00011 0.00011 0.95864 D77 2.95570 0.00000 0.00000 0.00011 0.00011 2.95581 D78 0.56906 0.00000 0.00000 0.00015 0.00015 0.56920 D79 2.74986 0.00000 0.00000 0.00017 0.00017 2.75003 D80 -1.53615 0.00000 0.00000 0.00018 0.00018 -1.53598 D81 -3.01212 0.00000 0.00000 0.00010 0.00010 -3.01201 D82 -0.83132 0.00000 0.00000 0.00013 0.00013 -0.83119 D83 1.16586 0.00000 0.00000 0.00013 0.00013 1.16599 D84 1.77114 0.00000 0.00000 0.00010 0.00010 1.77124 D85 -2.49235 0.00000 0.00000 0.00012 0.00012 -2.49223 D86 -0.42043 0.00000 0.00000 0.00012 0.00012 -0.42031 D87 0.00017 0.00000 0.00000 -0.00016 -0.00016 0.00001 D88 -2.15978 0.00000 0.00000 -0.00020 -0.00020 -2.15998 D89 2.08939 0.00000 0.00000 -0.00020 -0.00020 2.08919 D90 2.16019 0.00000 0.00000 -0.00019 -0.00019 2.16000 D91 0.00023 0.00000 0.00000 -0.00022 -0.00022 0.00001 D92 -2.03378 0.00000 0.00000 -0.00023 -0.00023 -2.03401 D93 -2.08898 0.00000 0.00000 -0.00019 -0.00019 -2.08917 D94 2.03425 0.00000 0.00000 -0.00023 -0.00023 2.03402 D95 0.00024 0.00000 0.00000 -0.00023 -0.00023 0.00000 D96 -1.77140 0.00000 0.00000 0.00013 0.00013 -1.77127 D97 0.42013 0.00000 0.00000 0.00016 0.00016 0.42029 D98 2.49205 0.00000 0.00000 0.00016 0.00016 2.49220 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000390 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-1.605289D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0773 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R4 R(1,10) 2.3156 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0773 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,16) 2.3157 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4244 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4244 -DE/DX = 0.0 ! ! R10 R(7,8) 1.098 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R12 R(9,19) 2.3504 -DE/DX = 0.0 ! ! R13 R(9,22) 2.3503 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,18) 1.5151 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0883 -DE/DX = 0.0 ! ! R18 R(12,14) 1.4078 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3866 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0891 -DE/DX = 0.0 ! ! R22 R(16,21) 1.5151 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0955 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0989 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.1111 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.2779 -DE/DX = 0.0 ! ! A3 A(2,1,10) 88.4755 -DE/DX = 0.0 ! ! A4 A(3,1,6) 108.9927 -DE/DX = 0.0 ! ! A5 A(3,1,10) 106.8174 -DE/DX = 0.0 ! ! A6 A(6,1,10) 106.8861 -DE/DX = 0.0 ! ! A7 A(1,3,4) 127.1133 -DE/DX = 0.0 ! ! A8 A(1,3,5) 108.9923 -DE/DX = 0.0 ! ! A9 A(1,3,16) 106.815 -DE/DX = 0.0 ! ! A10 A(4,3,5) 114.2785 -DE/DX = 0.0 ! ! A11 A(4,3,16) 88.4725 -DE/DX = 0.0 ! ! A12 A(5,3,16) 106.8883 -DE/DX = 0.0 ! ! A13 A(3,5,7) 106.8831 -DE/DX = 0.0 ! ! A14 A(1,6,7) 106.8829 -DE/DX = 0.0 ! ! A15 A(5,7,6) 107.3909 -DE/DX = 0.0 ! ! A16 A(5,7,8) 109.7871 -DE/DX = 0.0 ! ! A17 A(5,7,9) 109.8871 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.7875 -DE/DX = 0.0 ! ! A19 A(6,7,9) 109.8871 -DE/DX = 0.0 ! ! A20 A(8,7,9) 110.0597 -DE/DX = 0.0 ! ! A21 A(7,9,19) 104.4981 -DE/DX = 0.0 ! ! A22 A(7,9,22) 104.4932 -DE/DX = 0.0 ! ! A23 A(19,9,22) 60.4713 -DE/DX = 0.0 ! ! A24 A(1,10,11) 99.6511 -DE/DX = 0.0 ! ! A25 A(1,10,12) 98.9719 -DE/DX = 0.0 ! ! A26 A(1,10,18) 93.725 -DE/DX = 0.0 ! ! A27 A(11,10,12) 119.2224 -DE/DX = 0.0 ! ! A28 A(11,10,18) 115.5323 -DE/DX = 0.0 ! ! A29 A(12,10,18) 120.2495 -DE/DX = 0.0 ! ! A30 A(10,12,13) 120.2862 -DE/DX = 0.0 ! ! A31 A(10,12,14) 118.4537 -DE/DX = 0.0 ! ! A32 A(13,12,14) 119.7791 -DE/DX = 0.0 ! ! A33 A(12,14,15) 119.7791 -DE/DX = 0.0 ! ! A34 A(12,14,16) 118.4544 -DE/DX = 0.0 ! ! A35 A(15,14,16) 120.2857 -DE/DX = 0.0 ! ! A36 A(3,16,14) 98.9686 -DE/DX = 0.0 ! ! A37 A(3,16,17) 99.655 -DE/DX = 0.0 ! ! A38 A(3,16,21) 93.7177 -DE/DX = 0.0 ! ! A39 A(14,16,17) 119.2216 -DE/DX = 0.0 ! ! A40 A(14,16,21) 120.2526 -DE/DX = 0.0 ! ! A41 A(17,16,21) 115.533 -DE/DX = 0.0 ! ! A42 A(10,18,19) 109.4932 -DE/DX = 0.0 ! ! A43 A(10,18,20) 107.684 -DE/DX = 0.0 ! ! A44 A(10,18,21) 112.7311 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6696 -DE/DX = 0.0 ! ! A46 A(19,18,21) 111.6643 -DE/DX = 0.0 ! ! A47 A(20,18,21) 109.2792 -DE/DX = 0.0 ! ! A48 A(9,19,18) 123.5121 -DE/DX = 0.0 ! ! A49 A(16,21,18) 112.7301 -DE/DX = 0.0 ! ! A50 A(16,21,22) 109.4907 -DE/DX = 0.0 ! ! A51 A(16,21,23) 107.6873 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.665 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2796 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6688 -DE/DX = 0.0 ! ! A55 A(9,22,21) 123.5203 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0045 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -143.6756 -DE/DX = 0.0 ! ! D3 D(2,1,3,16) 101.1759 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 143.6806 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 0.0006 -DE/DX = 0.0 ! ! D6 D(6,1,3,16) -115.148 -DE/DX = 0.0 ! ! D7 D(10,1,3,4) -101.172 -DE/DX = 0.0 ! ! D8 D(10,1,3,5) 115.148 -DE/DX = 0.0 ! ! D9 D(10,1,3,16) -0.0006 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 154.4471 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) 5.6592 -DE/DX = 0.0 ! ! D12 D(10,1,6,7) -109.4438 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 49.9081 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -71.9753 -DE/DX = 0.0 ! ! D15 D(2,1,10,18) 166.6008 -DE/DX = 0.0 ! ! D16 D(3,1,10,11) 178.4071 -DE/DX = 0.0 ! ! D17 D(3,1,10,12) 56.5237 -DE/DX = 0.0 ! ! D18 D(3,1,10,18) -64.9002 -DE/DX = 0.0 ! ! D19 D(6,1,10,11) -65.0378 -DE/DX = 0.0 ! ! D20 D(6,1,10,12) 173.0788 -DE/DX = 0.0 ! ! D21 D(6,1,10,18) 51.6549 -DE/DX = 0.0 ! ! D22 D(1,3,5,7) -5.6601 -DE/DX = 0.0 ! ! D23 D(4,3,5,7) -154.452 -DE/DX = 0.0 ! ! D24 D(16,3,5,7) 109.4412 -DE/DX = 0.0 ! ! D25 D(1,3,16,14) -56.5214 -DE/DX = 0.0 ! ! D26 D(1,3,16,17) -178.4041 -DE/DX = 0.0 ! ! D27 D(1,3,16,21) 64.9034 -DE/DX = 0.0 ! ! D28 D(4,3,16,14) 71.9782 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -49.9045 -DE/DX = 0.0 ! ! D30 D(4,3,16,21) -166.597 -DE/DX = 0.0 ! ! D31 D(5,3,16,14) -173.076 -DE/DX = 0.0 ! ! D32 D(5,3,16,17) 65.0413 -DE/DX = 0.0 ! ! D33 D(5,3,16,21) -51.6512 -DE/DX = 0.0 ! ! D34 D(3,5,7,6) 9.0618 -DE/DX = 0.0 ! ! D35 D(3,5,7,8) 128.3821 -DE/DX = 0.0 ! ! D36 D(3,5,7,9) -110.4344 -DE/DX = 0.0 ! ! D37 D(1,6,7,5) -9.0615 -DE/DX = 0.0 ! ! D38 D(1,6,7,8) -128.3814 -DE/DX = 0.0 ! ! D39 D(1,6,7,9) 110.4349 -DE/DX = 0.0 ! ! D40 D(5,7,9,19) 90.3204 -DE/DX = 0.0 ! ! D41 D(5,7,9,22) 27.6405 -DE/DX = 0.0 ! ! D42 D(6,7,9,19) -27.6397 -DE/DX = 0.0 ! ! D43 D(6,7,9,22) -90.3196 -DE/DX = 0.0 ! ! D44 D(8,7,9,19) -148.66 -DE/DX = 0.0 ! ! D45 D(8,7,9,22) 148.6602 -DE/DX = 0.0 ! ! D46 D(7,9,19,18) -72.6252 -DE/DX = 0.0 ! ! D47 D(22,9,19,18) 26.0374 -DE/DX = 0.0 ! ! D48 D(7,9,22,21) 72.6409 -DE/DX = 0.0 ! ! D49 D(19,9,22,21) -26.03 -DE/DX = 0.0 ! ! D50 D(1,10,12,13) 100.8373 -DE/DX = 0.0 ! ! D51 D(1,10,12,14) -65.2517 -DE/DX = 0.0 ! ! D52 D(11,10,12,13) -5.5897 -DE/DX = 0.0 ! ! D53 D(11,10,12,14) -171.6786 -DE/DX = 0.0 ! ! D54 D(18,10,12,13) -159.4788 -DE/DX = 0.0 ! ! D55 D(18,10,12,14) 34.4323 -DE/DX = 0.0 ! ! D56 D(1,10,18,19) -54.9293 -DE/DX = 0.0 ! ! D57 D(1,10,18,20) -169.3595 -DE/DX = 0.0 ! ! D58 D(1,10,18,21) 70.023 -DE/DX = 0.0 ! ! D59 D(11,10,18,19) 47.6203 -DE/DX = 0.0 ! ! D60 D(11,10,18,20) -66.81 -DE/DX = 0.0 ! ! D61 D(11,10,18,21) 172.5726 -DE/DX = 0.0 ! ! D62 D(12,10,18,19) -157.5726 -DE/DX = 0.0 ! ! D63 D(12,10,18,20) 87.9971 -DE/DX = 0.0 ! ! D64 D(12,10,18,21) -32.6203 -DE/DX = 0.0 ! ! D65 D(10,12,14,15) 166.1623 -DE/DX = 0.0 ! ! D66 D(10,12,14,16) -0.0003 -DE/DX = 0.0 ! ! D67 D(13,12,14,15) 0.0009 -DE/DX = 0.0 ! ! D68 D(13,12,14,16) -166.1617 -DE/DX = 0.0 ! ! D69 D(12,14,16,3) 65.247 -DE/DX = 0.0 ! ! D70 D(12,14,16,17) 171.6764 -DE/DX = 0.0 ! ! D71 D(12,14,16,21) -34.427 -DE/DX = 0.0 ! ! D72 D(15,14,16,3) -100.8433 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) 5.5861 -DE/DX = 0.0 ! ! D74 D(15,14,16,21) 159.4827 -DE/DX = 0.0 ! ! D75 D(3,16,21,18) -70.0312 -DE/DX = 0.0 ! ! D76 D(3,16,21,22) 54.9195 -DE/DX = 0.0 ! ! D77 D(3,16,21,23) 169.3492 -DE/DX = 0.0 ! ! D78 D(14,16,21,18) 32.6045 -DE/DX = 0.0 ! ! D79 D(14,16,21,22) 157.5551 -DE/DX = 0.0 ! ! D80 D(14,16,21,23) -88.0152 -DE/DX = 0.0 ! ! D81 D(17,16,21,18) -172.5816 -DE/DX = 0.0 ! ! D82 D(17,16,21,22) -47.6309 -DE/DX = 0.0 ! ! D83 D(17,16,21,23) 66.7988 -DE/DX = 0.0 ! ! D84 D(10,18,19,9) 101.4791 -DE/DX = 0.0 ! ! D85 D(20,18,19,9) -142.801 -DE/DX = 0.0 ! ! D86 D(21,18,19,9) -24.0889 -DE/DX = 0.0 ! ! D87 D(10,18,21,16) 0.0099 -DE/DX = 0.0 ! ! D88 D(10,18,21,22) -123.7464 -DE/DX = 0.0 ! ! D89 D(10,18,21,23) 119.7135 -DE/DX = 0.0 ! ! D90 D(19,18,21,16) 123.7696 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 0.0133 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -116.5268 -DE/DX = 0.0 ! ! D93 D(20,18,21,16) -119.69 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 116.5537 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) 0.0136 -DE/DX = 0.0 ! ! D96 D(16,21,22,9) -101.494 -DE/DX = 0.0 ! ! D97 D(18,21,22,9) 24.0715 -DE/DX = 0.0 ! ! D98 D(23,21,22,9) 142.7838 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740099 0.695195 -0.997620 2 1 0 -0.460440 1.345985 -1.809270 3 6 0 -0.739643 -0.694023 -0.998839 4 1 0 -0.459502 -1.343235 -1.811586 5 8 0 -1.822799 -1.148341 -0.250161 6 8 0 -1.823547 1.147498 -0.248133 7 6 0 -2.431535 -0.001129 0.334952 8 1 0 -3.508280 -0.001294 0.119950 9 1 0 -2.264071 -0.002032 1.420781 10 6 0 1.175573 1.364787 0.117560 11 1 0 1.072896 2.445001 0.024452 12 6 0 2.118119 0.705169 -0.656503 13 1 0 2.683468 1.246544 -1.412603 14 6 0 2.118668 -0.702586 -0.657700 15 1 0 2.684451 -1.242235 -1.414710 16 6 0 1.176647 -1.364272 0.115240 17 1 0 1.074808 -2.444402 0.020249 18 6 0 0.729114 0.778036 1.441189 19 1 0 -0.253923 1.181940 1.707125 20 1 0 1.418489 1.140391 2.216440 21 6 0 0.729596 -0.780142 1.439824 22 1 0 -0.253246 -1.185132 1.704822 23 1 0 1.419008 -1.143435 2.214601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077271 0.000000 3 C 1.389218 2.212777 0.000000 4 H 2.212797 2.689220 1.077271 0.000000 5 O 2.264852 3.241682 1.392893 2.081972 0.000000 6 O 1.392900 2.081972 2.264864 3.241721 2.295840 7 C 2.263089 3.208990 2.263095 3.209016 1.424434 8 H 3.065434 3.850503 3.065438 3.850543 2.072087 9 H 2.942325 3.937443 2.942328 3.937447 2.073835 10 C 2.315551 2.527759 3.025409 3.705193 3.929537 11 H 2.719081 2.630873 3.766416 4.479956 4.623047 12 C 2.878518 2.896288 3.200271 3.489169 4.373950 13 H 3.492421 3.170393 3.956601 4.091992 5.233850 14 C 3.200294 3.489205 2.878609 2.896350 3.987473 15 H 3.956657 4.092053 3.492550 3.170513 4.656210 16 C 3.025521 3.705305 2.315724 2.527862 3.029327 17 H 3.766565 4.480085 2.719302 2.631026 3.185753 18 C 2.848375 3.507576 3.205923 4.061175 3.617161 19 H 2.790866 3.526272 3.328274 4.335908 3.423821 20 H 3.897163 4.447357 4.284931 5.091193 4.672083 21 C 3.205894 4.061184 2.848361 3.507520 3.083236 22 H 3.328039 4.335703 2.790619 3.525999 2.507351 23 H 4.284935 5.091275 3.897172 4.447348 4.072394 6 7 8 9 10 6 O 0.000000 7 C 1.424424 0.000000 8 H 2.072084 1.098000 0.000000 9 H 2.073826 1.098667 1.800061 0.000000 10 C 3.029137 3.863187 4.879002 3.923994 0.000000 11 H 3.185467 4.284974 5.194290 4.367271 1.089070 12 C 3.987374 4.709691 5.723489 4.900900 1.386600 13 H 4.656070 5.547422 6.499504 5.836536 2.151541 14 C 4.373971 4.709750 5.723556 4.900945 2.400935 15 H 5.233906 5.547519 6.499617 5.836607 3.379515 16 C 3.929656 3.863342 4.879167 3.924114 2.729060 17 H 4.623229 4.285214 5.194556 4.367468 3.811764 18 C 3.083244 3.438105 4.506500 3.093232 1.515123 19 H 2.507577 2.832756 3.809200 2.350421 2.145603 20 H 4.072465 4.434608 5.474647 3.936934 2.124773 21 C 3.617118 3.438074 4.506469 3.093196 2.558906 22 H 3.423601 2.832551 3.809007 2.350281 3.326110 23 H 4.672002 4.434482 5.474506 3.936753 3.278418 11 12 13 14 15 11 H 0.000000 12 C 2.140842 0.000000 13 H 2.468880 1.088299 0.000000 14 C 3.386189 1.407756 2.165176 0.000000 15 H 4.273640 2.165177 2.488780 1.088299 0.000000 16 C 3.811767 2.400946 3.379523 1.386603 2.151537 17 H 4.889405 3.386191 4.273633 2.140836 2.468859 18 C 2.214521 2.516933 3.490434 2.920349 4.007617 19 H 2.487401 3.382400 4.285458 3.843570 4.925091 20 H 2.574152 2.988763 3.844659 3.485326 4.523806 21 C 3.538740 2.920399 4.007669 2.516971 3.490466 22 H 4.214280 3.843496 4.925005 3.382357 4.285418 23 H 4.218225 3.485589 4.524099 2.988978 3.844868 16 17 18 19 20 16 C 0.000000 17 H 1.089071 0.000000 18 C 2.558888 3.538740 0.000000 19 H 3.326233 4.214432 1.095547 0.000000 20 H 3.278241 4.218070 1.098887 1.748739 0.000000 21 C 1.515119 2.214526 1.558179 2.211001 2.183152 22 H 2.145567 2.487424 2.211009 2.367073 2.909382 23 H 2.124812 2.574135 2.183156 2.909227 2.283827 21 22 23 21 C 0.000000 22 H 1.095546 0.000000 23 H 1.098886 1.748727 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758517 0.694666 -0.970920 2 1 0 -0.506266 1.344716 -1.792087 3 6 0 -0.758517 -0.694553 -0.971031 4 1 0 -0.506208 -1.344504 -1.792259 5 8 0 -1.815876 -1.147921 -0.185793 6 8 0 -1.815872 1.147920 -0.185597 7 6 0 -2.404140 -0.000045 0.418638 8 1 0 -3.487538 -0.000031 0.240163 9 1 0 -2.200061 -0.000135 1.498185 10 6 0 1.193963 1.364525 0.078313 11 1 0 1.088518 2.444697 -0.012144 12 6 0 2.109602 0.703983 -0.726640 13 1 0 2.649226 1.244570 -1.501860 14 6 0 2.109691 -0.703773 -0.726717 15 1 0 2.649396 -1.244209 -1.501986 16 6 0 1.194144 -1.364535 0.078165 17 1 0 1.088830 -2.444708 -0.012455 18 6 0 0.792335 0.778976 1.416754 19 1 0 -0.181029 1.183412 1.715447 20 1 0 1.507634 1.141725 2.167961 21 6 0 0.792307 -0.779203 1.416634 22 1 0 -0.181135 -1.183661 1.715036 23 1 0 1.507411 -1.142102 2.167953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100695 1.0127349 0.9486745 ********************************************************************** 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42707 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52642 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86687 2.87995 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13120 4.00624 4.10577 4.12766 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37017 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00001 -0.00012 0.70290 -0.70150 2 2S -0.00007 0.00030 -0.00038 0.03465 -0.03556 3 2PX 0.00015 -0.00022 -0.00006 -0.00041 0.00036 4 2PY -0.00004 0.00015 0.00014 0.00024 0.00010 5 2PZ -0.00011 0.00017 0.00002 0.00060 -0.00067 6 3S 0.00119 -0.00192 0.00089 -0.00718 0.01898 7 3PX -0.00079 0.00077 -0.00066 -0.00005 -0.00024 8 3PY 0.00022 -0.00060 -0.00057 -0.00047 -0.00480 9 3PZ 0.00075 -0.00061 0.00080 -0.00081 0.00264 10 4XX -0.00008 0.00009 0.00007 -0.00640 0.00610 11 4YY -0.00014 0.00005 -0.00003 -0.00645 0.00589 12 4ZZ -0.00006 0.00003 -0.00003 -0.00635 0.00604 13 4XY 0.00001 -0.00008 0.00004 -0.00009 -0.00002 14 4XZ 0.00004 -0.00006 -0.00018 -0.00019 0.00019 15 4YZ 0.00000 0.00007 0.00000 -0.00007 0.00001 16 2 H 1S 0.00000 0.00012 0.00006 -0.00026 0.00012 17 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 18 3 C 1S 0.00001 0.00000 -0.00012 0.70116 0.70324 19 2S 0.00025 0.00018 -0.00038 0.03456 0.03565 20 2PX -0.00025 -0.00007 -0.00006 -0.00041 -0.00036 21 2PY -0.00013 -0.00008 -0.00014 -0.00024 0.00010 22 2PZ 0.00020 0.00006 0.00002 0.00060 0.00067 23 3S -0.00215 -0.00069 0.00089 -0.00713 -0.01900 24 3PX 0.00110 0.00008 -0.00066 -0.00005 0.00024 25 3PY 0.00056 0.00032 0.00057 0.00048 -0.00480 26 3PZ -0.00097 0.00002 0.00080 -0.00080 -0.00265 27 4XX 0.00012 0.00002 0.00007 -0.00638 -0.00612 28 4YY 0.00014 -0.00006 -0.00003 -0.00644 -0.00590 29 4ZZ 0.00006 -0.00001 -0.00003 -0.00634 -0.00605 30 4XY 0.00006 0.00005 -0.00004 0.00009 -0.00002 31 4XZ -0.00007 -0.00002 -0.00018 -0.00019 -0.00019 32 4YZ -0.00005 -0.00005 0.00000 0.00007 0.00001 33 4 H 1S 0.00007 0.00009 0.00006 -0.00026 -0.00012 34 2S -0.00002 0.00012 0.00039 0.00139 0.00070 35 5 O 1S 0.90139 0.41587 -0.00007 -0.00003 -0.00014 36 2S 0.02334 0.01084 0.00001 0.00009 -0.00035 37 2PX 0.00024 0.00011 0.00009 -0.00008 -0.00006 38 2PY 0.00081 0.00035 0.00000 0.00004 -0.00003 39 2PZ -0.00010 -0.00002 -0.00006 0.00006 0.00002 40 3S 0.01206 0.00535 0.00114 0.00000 0.00351 41 3PX 0.00037 0.00005 -0.00053 0.00028 0.00045 42 3PY 0.00031 0.00025 -0.00039 -0.00072 0.00031 43 3PZ -0.00014 -0.00006 0.00039 -0.00014 0.00008 44 4XX -0.00747 -0.00342 -0.00010 -0.00015 -0.00038 45 4YY -0.00752 -0.00351 -0.00050 -0.00004 -0.00038 46 4ZZ -0.00748 -0.00343 -0.00002 -0.00008 -0.00034 47 4XY 0.00001 0.00000 0.00016 -0.00009 -0.00017 48 4XZ 0.00003 0.00004 0.00020 0.00032 0.00037 49 4YZ -0.00002 -0.00001 -0.00020 0.00004 0.00013 50 6 O 1S -0.41586 0.90140 -0.00007 -0.00003 0.00014 51 2S -0.01072 0.02339 0.00001 0.00009 0.00035 52 2PX -0.00011 0.00024 0.00009 -0.00008 0.00006 53 2PY 0.00039 -0.00079 0.00000 -0.00004 -0.00003 54 2PZ 0.00006 -0.00008 -0.00006 0.00006 -0.00002 55 3S -0.00570 0.01190 0.00114 0.00001 -0.00352 56 3PX -0.00025 0.00028 -0.00053 0.00028 -0.00045 57 3PY 0.00007 -0.00038 0.00039 0.00072 0.00031 58 3PZ 0.00006 -0.00014 0.00039 -0.00014 -0.00008 59 4XX 0.00347 -0.00745 -0.00010 -0.00015 0.00038 60 4YY 0.00344 -0.00756 -0.00050 -0.00004 0.00038 61 4ZZ 0.00346 -0.00746 -0.00002 -0.00008 0.00034 62 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00017 63 4XZ 0.00000 0.00005 0.00020 0.00032 -0.00037 64 4YZ -0.00001 0.00002 0.00020 -0.00004 0.00013 65 7 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 66 2S 0.00012 0.00033 0.04864 -0.00058 0.00000 67 2PX 0.00006 0.00015 0.00077 0.00008 0.00000 68 2PY -0.00040 0.00015 0.00000 0.00000 0.00008 69 2PZ -0.00007 -0.00019 -0.00067 -0.00010 0.00000 70 3S -0.00099 -0.00268 -0.01350 0.00274 0.00000 71 3PX -0.00015 -0.00040 -0.00060 0.00136 0.00000 72 3PY 0.00107 -0.00039 0.00000 0.00000 0.00025 73 3PZ 0.00020 0.00054 -0.00001 -0.00099 0.00000 74 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 75 4YY 0.00013 0.00036 -0.00875 0.00003 0.00000 76 4ZZ 0.00004 0.00010 -0.00878 0.00002 0.00000 77 4XY -0.00012 0.00005 0.00000 0.00000 -0.00002 78 4XZ -0.00003 -0.00009 -0.00006 -0.00025 0.00000 79 4YZ 0.00016 -0.00006 0.00000 0.00000 0.00003 80 8 H 1S 0.00006 0.00017 -0.00018 -0.00007 0.00000 81 2S 0.00005 0.00012 0.00240 0.00015 0.00000 82 9 H 1S 0.00004 0.00011 -0.00007 -0.00013 0.00000 83 2S 0.00006 0.00016 0.00276 -0.00005 0.00000 84 10 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 85 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 86 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 87 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 88 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 89 3S -0.00082 0.00080 -0.00079 0.00149 -0.00369 90 3PX 0.00006 0.00012 0.00019 -0.00090 0.00076 91 3PY 0.00039 -0.00030 0.00067 -0.00037 0.00137 92 3PZ -0.00010 -0.00022 -0.00037 0.00000 0.00002 93 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 94 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 95 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 96 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 97 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 98 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 99 11 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 100 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 101 12 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 102 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 103 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 104 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 105 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 106 3S 0.00082 -0.00083 0.00019 0.00040 0.00110 107 3PX -0.00034 0.00032 -0.00024 0.00002 -0.00054 108 3PY -0.00027 -0.00002 -0.00025 0.00017 -0.00035 109 3PZ 0.00024 -0.00015 0.00019 -0.00007 0.00056 110 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 111 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 112 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 113 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 114 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 115 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 116 13 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 117 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 118 14 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 119 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 120 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 121 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 122 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 123 3S -0.00117 -0.00010 0.00019 0.00041 -0.00110 124 3PX 0.00046 0.00002 -0.00024 0.00002 0.00054 125 3PY -0.00019 0.00019 0.00025 -0.00017 -0.00035 126 3PZ -0.00028 0.00004 0.00019 -0.00007 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-0.000062 0.553412 -0.042416 4.906255 13 H 0.000000 0.000000 0.000000 -0.052128 -0.007995 0.367131 14 C -0.000126 0.000006 -0.000062 -0.043943 0.007379 0.509922 15 H 0.000000 0.000000 0.000000 0.006077 -0.000145 -0.051752 16 C 0.000261 -0.000074 0.000714 -0.022711 0.000137 -0.043943 17 H -0.000038 0.000000 0.000009 0.000137 -0.000004 0.007379 18 C -0.000447 0.000065 0.000522 0.374474 -0.051200 -0.023518 19 H -0.000291 0.000259 -0.001802 -0.033813 -0.000667 0.003493 20 H -0.000014 -0.000002 0.000088 -0.039437 -0.000656 -0.005865 21 C -0.000448 0.000065 0.000523 -0.033021 0.005215 -0.031232 22 H -0.000292 0.000259 -0.001805 0.001388 -0.000156 0.001074 23 H -0.000014 -0.000002 0.000088 0.002385 -0.000112 0.001687 13 14 15 16 17 18 1 C 0.000631 -0.022831 -0.000074 -0.006324 0.001099 -0.004124 2 H 0.000298 0.002106 0.000020 0.001041 -0.000034 0.000461 3 C -0.000074 -0.016886 0.000631 0.109643 -0.008899 -0.014422 4 H 0.000020 -0.004214 0.000298 -0.018622 -0.000379 0.000286 5 O 0.000001 0.000580 -0.000014 -0.010793 0.000523 0.000321 6 O -0.000014 0.000474 0.000001 -0.000388 -0.000011 -0.004495 7 C 0.000000 -0.000126 0.000000 0.000261 -0.000038 -0.000447 8 H 0.000000 0.000006 0.000000 -0.000074 0.000000 0.000065 9 H 0.000000 -0.000062 0.000000 0.000714 0.000009 0.000522 10 C -0.052128 -0.043943 0.006077 -0.022711 0.000137 0.374474 11 H -0.007995 0.007379 -0.000145 0.000137 -0.000004 -0.051200 12 C 0.367131 0.509922 -0.051752 -0.043943 0.007379 -0.023518 13 H 0.624220 -0.051750 -0.007408 0.006077 -0.000145 0.005698 14 C -0.051750 4.906202 0.367130 0.553438 -0.042416 -0.031230 15 H -0.007408 0.367130 0.624220 -0.052126 -0.007995 -0.000156 16 C 0.006077 0.553438 -0.052126 4.999250 0.361913 -0.033025 17 H -0.000145 -0.042416 -0.007995 0.361913 0.613634 0.005215 18 C 0.005698 -0.031230 -0.000156 -0.033025 0.005215 5.060582 19 H -0.000199 0.001073 0.000017 0.001389 -0.000156 0.352750 20 H -0.000050 0.001688 -0.000001 0.002383 -0.000112 0.375820 21 C -0.000156 -0.023519 0.005698 0.374479 -0.051200 0.333678 22 H 0.000017 0.003492 -0.000199 -0.033819 -0.000665 -0.027674 23 H -0.000001 -0.005861 -0.000050 -0.039432 -0.000657 -0.034061 19 20 21 22 23 1 C -0.010504 0.002064 -0.014418 0.000553 0.000341 2 H 0.000522 -0.000059 0.000286 -0.000050 0.000003 3 C 0.000553 0.000341 -0.004115 -0.010512 0.002064 4 H -0.000050 0.000003 0.000460 0.000522 -0.000059 5 O 0.000124 -0.000028 -0.004501 0.013084 0.000029 6 O 0.013076 0.000029 0.000320 0.000124 -0.000028 7 C -0.000291 -0.000014 -0.000448 -0.000292 -0.000014 8 H 0.000259 -0.000002 0.000065 0.000259 -0.000002 9 H -0.001802 0.000088 0.000523 -0.001805 0.000088 10 C -0.033813 -0.039437 -0.033021 0.001388 0.002385 11 H -0.000667 -0.000656 0.005215 -0.000156 -0.000112 12 C 0.003493 -0.005865 -0.031232 0.001074 0.001687 13 H -0.000199 -0.000050 -0.000156 0.000017 -0.000001 14 C 0.001073 0.001688 -0.023519 0.003492 -0.005861 15 H 0.000017 -0.000001 0.005698 -0.000199 -0.000050 16 C 0.001389 0.002383 0.374479 -0.033819 -0.039432 17 H -0.000156 -0.000112 -0.051200 -0.000665 -0.000657 18 C 0.352750 0.375820 0.333678 -0.027674 -0.034061 19 H 0.605939 -0.042567 -0.027676 -0.012411 0.004404 20 H -0.042567 0.602093 -0.034060 0.004405 -0.012447 21 C -0.027676 -0.034060 5.060590 0.352744 0.375819 22 H -0.012411 0.004405 0.352744 0.605949 -0.042571 23 H 0.004404 -0.012447 0.375819 -0.042571 0.602096 Mulliken charges: 1 1 C 0.074770 2 H 0.168164 3 C 0.074776 4 H 0.168164 5 O -0.473953 6 O -0.473956 7 C 0.199151 8 H 0.150529 9 H 0.140558 10 C -0.149474 11 H 0.122806 12 C -0.110653 13 H 0.115826 14 C -0.110654 15 H 0.115827 16 C -0.149467 17 H 0.122802 18 C -0.285519 19 H 0.146536 20 H 0.146380 21 C -0.285532 22 H 0.146544 23 H 0.146376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242934 3 C 0.242939 5 O -0.473953 6 O -0.473956 7 C 0.490238 10 C -0.026667 12 C 0.005173 14 C 0.005173 16 C -0.026665 18 C 0.007396 21 C 0.007387 Electronic spatial extent (au): = 1462.8838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0615 YY= -66.2574 ZZ= -61.0979 XY= 0.0000 XZ= -2.5921 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5893 YY= -1.7851 ZZ= 3.3743 XY= 0.0000 XZ= -2.5921 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3326 YYY= 0.0009 ZZZ= -4.5895 XYY= 4.5858 XXY= -0.0009 XXZ= 2.3229 XZZ= -4.2929 YZZ= -0.0003 YYZ= -4.6297 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3598 YYYY= -454.0207 ZZZZ= -400.8070 XXXY= 0.0007 XXXZ= -25.2443 YYYX= -0.0014 YYYZ= -0.0006 ZZZX= 1.4214 ZZZY= 0.0015 XXYY= -270.3081 XXZZ= -230.4610 YYZZ= -137.0168 XXYZ= -0.0015 YYXZ= -2.4750 ZZXY= -0.0006 N-N= 6.505327532118D+02 E-N=-2.466034053440D+03 KE= 4.958567486759D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176831 29.026284 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890006 7 O -10.186413 15.884507 8 O -10.180369 15.882764 9 O -10.180192 15.889178 10 O -10.169364 15.876087 11 O -10.168861 15.885789 12 O -1.107172 2.296510 13 O -1.013196 2.785730 14 O -0.829083 1.400529 15 O -0.765910 1.721693 16 O -0.733695 1.473751 17 O -0.728677 1.513931 18 O -0.643757 1.895234 19 O -0.614531 1.756570 20 O -0.603989 1.457180 21 O -0.584675 1.408521 22 O -0.532374 1.336097 23 O -0.511538 1.178840 24 O -0.494177 0.996015 25 O -0.470195 1.352494 26 O -0.446713 1.573907 27 O -0.443553 1.142862 28 O -0.441049 1.573900 29 O -0.405580 1.357444 30 O -0.397902 1.212977 31 O -0.389634 1.719183 32 O -0.384146 1.292275 33 O -0.373288 1.574990 34 O -0.355257 2.366801 35 O -0.348816 1.413647 36 O -0.328581 1.796886 37 O -0.319424 1.470117 38 O -0.317078 1.391304 39 O -0.286259 1.368455 40 O -0.198005 1.279515 41 O -0.185596 1.798750 42 V -0.006987 1.479522 43 V 0.010187 1.673712 44 V 0.083785 0.940043 45 V 0.112324 0.984464 46 V 0.119132 1.770319 47 V 0.122472 1.842746 48 V 0.123160 1.000010 49 V 0.135170 1.073434 50 V 0.144245 1.535415 51 V 0.145258 1.041197 52 V 0.163941 1.653333 53 V 0.171443 1.388401 54 V 0.177647 1.367778 55 V 0.192699 1.270980 56 V 0.197771 2.353282 57 V 0.203002 1.219669 58 V 0.228875 1.314584 59 V 0.236119 1.143565 60 V 0.242719 1.412557 61 V 0.249116 1.439814 62 V 0.304389 1.683472 63 V 0.313627 1.479591 64 V 0.326618 1.752225 65 V 0.370136 2.525694 66 V 0.432160 1.929593 67 V 0.473979 1.814287 68 V 0.477975 1.842658 69 V 0.491399 1.616013 70 V 0.508303 2.036347 71 V 0.523168 2.095551 72 V 0.546531 2.522634 73 V 0.547873 1.755778 74 V 0.548669 2.108151 75 V 0.568905 2.371527 76 V 0.579346 2.171891 77 V 0.607435 2.323852 78 V 0.613355 1.950976 79 V 0.618227 1.942455 80 V 0.636306 2.358884 81 V 0.663089 2.521673 82 V 0.678634 2.532031 83 V 0.712831 2.399479 84 V 0.722926 2.418489 85 V 0.740943 2.512538 86 V 0.751899 2.579602 87 V 0.775362 2.174469 88 V 0.795751 2.393722 89 V 0.798774 2.614817 90 V 0.810699 2.533130 91 V 0.828475 2.500803 92 V 0.842094 2.285741 93 V 0.854433 2.766058 94 V 0.864506 2.706417 95 V 0.880607 2.597105 96 V 0.884451 2.489152 97 V 0.885198 2.710921 98 V 0.887090 2.868381 99 V 0.898055 2.577252 100 V 0.913843 2.700578 101 V 0.937169 2.656029 102 V 0.940301 2.589394 103 V 0.951231 2.714959 104 V 1.007935 2.256286 105 V 1.014394 2.336166 106 V 1.022958 2.836227 107 V 1.027241 2.465072 108 V 1.092086 3.076095 109 V 1.099202 2.654200 110 V 1.114146 2.823512 111 V 1.149209 2.615997 112 V 1.151857 2.999942 113 V 1.189448 2.470865 114 V 1.204047 2.548135 115 V 1.251268 2.394741 116 V 1.264393 2.522627 117 V 1.367268 2.620171 118 V 1.370445 2.851772 119 V 1.398332 2.557562 120 V 1.427067 2.655289 121 V 1.432160 2.569733 122 V 1.438590 2.643721 123 V 1.475740 2.604535 124 V 1.492041 2.727374 125 V 1.526424 2.731797 126 V 1.585280 2.729111 127 V 1.639983 2.848145 128 V 1.661089 2.867830 129 V 1.720440 2.847454 130 V 1.723417 2.956325 131 V 1.758455 2.890046 132 V 1.770891 3.084043 133 V 1.794192 3.089686 134 V 1.860012 3.080350 135 V 1.877778 3.223061 136 V 1.885343 3.369069 137 V 1.908417 3.243912 138 V 1.935610 3.247703 139 V 1.958245 3.419448 140 V 1.976518 3.549595 141 V 1.978378 3.698219 142 V 1.981017 3.552834 143 V 2.000538 3.502492 144 V 2.019371 3.666352 145 V 2.041590 3.521358 146 V 2.088898 3.490923 147 V 2.120232 3.689750 148 V 2.140821 3.517868 149 V 2.160217 3.640663 150 V 2.230114 3.505961 151 V 2.254877 3.549634 152 V 2.262025 3.557639 153 V 2.279892 3.600177 154 V 2.291938 3.680089 155 V 2.309603 3.817605 156 V 2.318546 3.601897 157 V 2.371177 3.779166 158 V 2.401511 3.844982 159 V 2.434361 3.875106 160 V 2.448095 3.771422 161 V 2.451440 3.854160 162 V 2.484080 3.927514 163 V 2.522264 3.909291 164 V 2.545383 4.007299 165 V 2.598902 4.362550 166 V 2.627407 4.427876 167 V 2.645179 4.262200 168 V 2.675687 4.223212 169 V 2.692959 4.304458 170 V 2.694419 4.369068 171 V 2.736156 4.291620 172 V 2.765937 4.303069 173 V 2.803890 4.577637 174 V 2.866867 4.485898 175 V 2.879945 4.651909 176 V 2.944567 4.768120 177 V 3.105768 4.916570 178 V 3.131195 4.838743 179 V 4.006237 10.862512 180 V 4.105768 10.794576 181 V 4.127665 10.147711 182 V 4.252019 10.394686 183 V 4.268090 10.250149 184 V 4.362063 10.479349 185 V 4.370174 10.258830 186 V 4.448573 10.340552 187 V 4.489346 10.367740 188 V 4.649655 10.705343 189 V 4.874511 11.552569 Total kinetic energy from orbitals= 4.958567486759D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RB3LYP|6-31G(d)|C9H12O2|CN1314|08-F eb-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.7 400987935,0.6951946598,-0.9976195914|H,-0.4604403863,1.3459845456,-1.8 092696508|C,-0.7396431382,-0.6940228222,-0.9988393734|H,-0.459502338,- 1.3432346918,-1.8115861098|O,-1.8227987788,-1.1483408925,-0.250161064| O,-1.8235473558,1.1474983837,-0.2481326414|C,-2.4315350546,-0.00112944 51,0.3349520889|H,-3.5082796864,-0.001294335,0.1199496951|H,-2.2640708 963,-0.0020320864,1.4207809013|C,1.1755731581,1.3647867231,0.117559805 7|H,1.0728958794,2.4450007702,0.0244515735|C,2.1181185676,0.7051687164 ,-0.656502851|H,2.6834678538,1.2465439624,-1.4126034321|C,2.1186677923 ,-0.7025864784,-0.6577000463|H,2.6844507805,-1.2422346159,-1.414709905 2|C,1.176646952,-1.3642721869,0.1152403056|H,1.074808207,-2.4444021158 ,0.0202493685|C,0.729114468,0.7780358974,1.4411891857|H,-0.2539231194, 1.1819402258,1.7071253153|H,1.4184885048,1.1403909014,2.216440425|C,0. 72959644,-0.7801420933,1.4398243215|H,-0.2532461705,-1.1851316275,1.70 4822214|H,1.4190081142,-1.143435395,2.2146014654||Version=EM64W-G09Rev D.01|State=1-A|HF=-500.488669|RMSD=7.319e-009|RMSF=2.101e-006|Dipole=- 0.1111607,0.0000563,-0.1023569|Quadrupole=-1.0471168,-1.3271713,2.3742 882,0.0017153,-2.0474332,-0.0039475|PG=C01 [X(C9H12O2)]||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 24 minutes 4.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 17:30:59 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_exo_b3lyp_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7400987935,0.6951946598,-0.9976195914 H,0,-0.4604403863,1.3459845456,-1.8092696508 C,0,-0.7396431382,-0.6940228222,-0.9988393734 H,0,-0.459502338,-1.3432346918,-1.8115861098 O,0,-1.8227987788,-1.1483408925,-0.250161064 O,0,-1.8235473558,1.1474983837,-0.2481326414 C,0,-2.4315350546,-0.0011294451,0.3349520889 H,0,-3.5082796864,-0.001294335,0.1199496951 H,0,-2.2640708963,-0.0020320864,1.4207809013 C,0,1.1755731581,1.3647867231,0.1175598057 H,0,1.0728958794,2.4450007702,0.0244515735 C,0,2.1181185676,0.7051687164,-0.656502851 H,0,2.6834678538,1.2465439624,-1.4126034321 C,0,2.1186677923,-0.7025864784,-0.6577000463 H,0,2.6844507805,-1.2422346159,-1.4147099052 C,0,1.176646952,-1.3642721869,0.1152403056 H,0,1.074808207,-2.4444021158,0.0202493685 C,0,0.729114468,0.7780358974,1.4411891857 H,0,-0.2539231194,1.1819402258,1.7071253153 H,0,1.4184885048,1.1403909014,2.216440425 C,0,0.72959644,-0.7801420933,1.4398243215 H,0,-0.2532461705,-1.1851316275,1.704822214 H,0,1.4190081142,-1.143435395,2.2146014654 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0773 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.3156 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0773 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,16) 2.3157 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.4244 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4244 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.098 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(9,19) 2.3504 calculate D2E/DX2 analytically ! ! R13 R(9,22) 2.3503 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.5151 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0883 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.4078 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3866 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0891 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.5151 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0955 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0989 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5582 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.1111 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.2779 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 88.4755 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 108.9927 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 106.8174 calculate D2E/DX2 analytically ! ! A6 A(6,1,10) 106.8861 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 127.1133 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 108.9923 calculate D2E/DX2 analytically ! ! A9 A(1,3,16) 106.815 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 114.2785 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 88.4725 calculate D2E/DX2 analytically ! ! A12 A(5,3,16) 106.8883 calculate D2E/DX2 analytically ! ! A13 A(3,5,7) 106.8831 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 106.8829 calculate D2E/DX2 analytically ! ! A15 A(5,7,6) 107.3909 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 109.7871 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 109.8871 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 109.7875 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 109.8871 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 110.0597 calculate D2E/DX2 analytically ! ! A21 A(7,9,19) 104.4981 calculate D2E/DX2 analytically ! ! A22 A(7,9,22) 104.4932 calculate D2E/DX2 analytically ! ! A23 A(19,9,22) 60.4713 calculate D2E/DX2 analytically ! ! A24 A(1,10,11) 99.6511 calculate D2E/DX2 analytically ! ! A25 A(1,10,12) 98.9719 calculate D2E/DX2 analytically ! ! A26 A(1,10,18) 93.725 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 119.2224 calculate D2E/DX2 analytically ! ! A28 A(11,10,18) 115.5323 calculate D2E/DX2 analytically ! ! A29 A(12,10,18) 120.2495 calculate D2E/DX2 analytically ! ! A30 A(10,12,13) 120.2862 calculate D2E/DX2 analytically ! ! A31 A(10,12,14) 118.4537 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 119.7791 calculate D2E/DX2 analytically ! ! A33 A(12,14,15) 119.7791 calculate D2E/DX2 analytically ! ! A34 A(12,14,16) 118.4544 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 120.2857 calculate D2E/DX2 analytically ! ! A36 A(3,16,14) 98.9686 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 99.655 calculate D2E/DX2 analytically ! ! A38 A(3,16,21) 93.7177 calculate D2E/DX2 analytically ! ! A39 A(14,16,17) 119.2216 calculate D2E/DX2 analytically ! ! A40 A(14,16,21) 120.2526 calculate D2E/DX2 analytically ! ! A41 A(17,16,21) 115.533 calculate D2E/DX2 analytically ! ! A42 A(10,18,19) 109.4932 calculate D2E/DX2 analytically ! ! A43 A(10,18,20) 107.684 calculate D2E/DX2 analytically ! ! A44 A(10,18,21) 112.7311 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.6696 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 111.6643 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 109.2792 calculate D2E/DX2 analytically ! ! A48 A(9,19,18) 123.5121 calculate D2E/DX2 analytically ! ! A49 A(16,21,18) 112.7301 calculate D2E/DX2 analytically ! ! A50 A(16,21,22) 109.4907 calculate D2E/DX2 analytically ! ! A51 A(16,21,23) 107.6873 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 111.665 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.2796 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.6688 calculate D2E/DX2 analytically ! ! A55 A(9,22,21) 123.5203 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0045 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -143.6756 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,16) 101.1759 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 143.6806 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0006 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,16) -115.148 calculate D2E/DX2 analytically ! ! D7 D(10,1,3,4) -101.172 calculate D2E/DX2 analytically ! ! D8 D(10,1,3,5) 115.148 calculate D2E/DX2 analytically ! ! D9 D(10,1,3,16) -0.0006 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 154.4471 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 5.6592 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,7) -109.4438 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) 49.9081 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,12) -71.9753 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,18) 166.6008 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,11) 178.4071 calculate D2E/DX2 analytically ! ! D17 D(3,1,10,12) 56.5237 calculate D2E/DX2 analytically ! ! D18 D(3,1,10,18) -64.9002 calculate D2E/DX2 analytically ! ! D19 D(6,1,10,11) -65.0378 calculate D2E/DX2 analytically ! ! D20 D(6,1,10,12) 173.0788 calculate D2E/DX2 analytically ! ! D21 D(6,1,10,18) 51.6549 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,7) -5.6601 calculate D2E/DX2 analytically ! ! D23 D(4,3,5,7) -154.452 calculate D2E/DX2 analytically ! ! D24 D(16,3,5,7) 109.4412 calculate D2E/DX2 analytically ! ! D25 D(1,3,16,14) -56.5214 calculate D2E/DX2 analytically ! ! D26 D(1,3,16,17) -178.4041 calculate D2E/DX2 analytically ! ! D27 D(1,3,16,21) 64.9034 calculate D2E/DX2 analytically ! ! D28 D(4,3,16,14) 71.9782 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -49.9045 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,21) -166.597 calculate D2E/DX2 analytically ! ! D31 D(5,3,16,14) -173.076 calculate D2E/DX2 analytically ! ! D32 D(5,3,16,17) 65.0413 calculate D2E/DX2 analytically ! ! D33 D(5,3,16,21) -51.6512 calculate D2E/DX2 analytically ! ! D34 D(3,5,7,6) 9.0618 calculate D2E/DX2 analytically ! ! D35 D(3,5,7,8) 128.3821 calculate D2E/DX2 analytically ! ! D36 D(3,5,7,9) -110.4344 calculate D2E/DX2 analytically ! ! D37 D(1,6,7,5) -9.0615 calculate D2E/DX2 analytically ! ! D38 D(1,6,7,8) -128.3814 calculate D2E/DX2 analytically ! ! D39 D(1,6,7,9) 110.4349 calculate D2E/DX2 analytically ! ! D40 D(5,7,9,19) 90.3204 calculate D2E/DX2 analytically ! ! D41 D(5,7,9,22) 27.6405 calculate D2E/DX2 analytically ! ! D42 D(6,7,9,19) -27.6397 calculate D2E/DX2 analytically ! ! D43 D(6,7,9,22) -90.3196 calculate D2E/DX2 analytically ! ! D44 D(8,7,9,19) -148.66 calculate D2E/DX2 analytically ! ! D45 D(8,7,9,22) 148.6602 calculate D2E/DX2 analytically ! ! D46 D(7,9,19,18) -72.6252 calculate D2E/DX2 analytically ! ! D47 D(22,9,19,18) 26.0374 calculate D2E/DX2 analytically ! ! D48 D(7,9,22,21) 72.6409 calculate D2E/DX2 analytically ! ! D49 D(19,9,22,21) -26.03 calculate D2E/DX2 analytically ! ! D50 D(1,10,12,13) 100.8373 calculate D2E/DX2 analytically ! ! D51 D(1,10,12,14) -65.2517 calculate D2E/DX2 analytically ! ! D52 D(11,10,12,13) -5.5897 calculate D2E/DX2 analytically ! ! D53 D(11,10,12,14) -171.6786 calculate D2E/DX2 analytically ! ! D54 D(18,10,12,13) -159.4788 calculate D2E/DX2 analytically ! ! D55 D(18,10,12,14) 34.4323 calculate D2E/DX2 analytically ! ! D56 D(1,10,18,19) -54.9293 calculate D2E/DX2 analytically ! ! D57 D(1,10,18,20) -169.3595 calculate D2E/DX2 analytically ! ! D58 D(1,10,18,21) 70.023 calculate D2E/DX2 analytically ! ! D59 D(11,10,18,19) 47.6203 calculate D2E/DX2 analytically ! ! D60 D(11,10,18,20) -66.81 calculate D2E/DX2 analytically ! ! D61 D(11,10,18,21) 172.5726 calculate D2E/DX2 analytically ! ! D62 D(12,10,18,19) -157.5726 calculate D2E/DX2 analytically ! ! D63 D(12,10,18,20) 87.9971 calculate D2E/DX2 analytically ! ! D64 D(12,10,18,21) -32.6203 calculate D2E/DX2 analytically ! ! D65 D(10,12,14,15) 166.1623 calculate D2E/DX2 analytically ! ! D66 D(10,12,14,16) -0.0003 calculate D2E/DX2 analytically ! ! D67 D(13,12,14,15) 0.0009 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,16) -166.1617 calculate D2E/DX2 analytically ! ! D69 D(12,14,16,3) 65.247 calculate D2E/DX2 analytically ! ! D70 D(12,14,16,17) 171.6764 calculate D2E/DX2 analytically ! ! D71 D(12,14,16,21) -34.427 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,3) -100.8433 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) 5.5861 calculate D2E/DX2 analytically ! ! D74 D(15,14,16,21) 159.4827 calculate D2E/DX2 analytically ! ! D75 D(3,16,21,18) -70.0312 calculate D2E/DX2 analytically ! ! D76 D(3,16,21,22) 54.9195 calculate D2E/DX2 analytically ! ! D77 D(3,16,21,23) 169.3492 calculate D2E/DX2 analytically ! ! D78 D(14,16,21,18) 32.6045 calculate D2E/DX2 analytically ! ! D79 D(14,16,21,22) 157.5551 calculate D2E/DX2 analytically ! ! D80 D(14,16,21,23) -88.0152 calculate D2E/DX2 analytically ! ! D81 D(17,16,21,18) -172.5816 calculate D2E/DX2 analytically ! ! D82 D(17,16,21,22) -47.6309 calculate D2E/DX2 analytically ! ! D83 D(17,16,21,23) 66.7988 calculate D2E/DX2 analytically ! ! D84 D(10,18,19,9) 101.4791 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,9) -142.801 calculate D2E/DX2 analytically ! ! D86 D(21,18,19,9) -24.0889 calculate D2E/DX2 analytically ! ! D87 D(10,18,21,16) 0.0099 calculate D2E/DX2 analytically ! ! D88 D(10,18,21,22) -123.7464 calculate D2E/DX2 analytically ! ! D89 D(10,18,21,23) 119.7135 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,16) 123.7696 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 0.0133 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -116.5268 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,16) -119.69 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 116.5537 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) 0.0136 calculate D2E/DX2 analytically ! ! D96 D(16,21,22,9) -101.494 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,9) 24.0715 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,9) 142.7838 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740099 0.695195 -0.997620 2 1 0 -0.460440 1.345985 -1.809270 3 6 0 -0.739643 -0.694023 -0.998839 4 1 0 -0.459502 -1.343235 -1.811586 5 8 0 -1.822799 -1.148341 -0.250161 6 8 0 -1.823547 1.147498 -0.248133 7 6 0 -2.431535 -0.001129 0.334952 8 1 0 -3.508280 -0.001294 0.119950 9 1 0 -2.264071 -0.002032 1.420781 10 6 0 1.175573 1.364787 0.117560 11 1 0 1.072896 2.445001 0.024452 12 6 0 2.118119 0.705169 -0.656503 13 1 0 2.683468 1.246544 -1.412603 14 6 0 2.118668 -0.702586 -0.657700 15 1 0 2.684451 -1.242235 -1.414710 16 6 0 1.176647 -1.364272 0.115240 17 1 0 1.074808 -2.444402 0.020249 18 6 0 0.729114 0.778036 1.441189 19 1 0 -0.253923 1.181940 1.707125 20 1 0 1.418489 1.140391 2.216440 21 6 0 0.729596 -0.780142 1.439824 22 1 0 -0.253246 -1.185132 1.704822 23 1 0 1.419008 -1.143435 2.214601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077271 0.000000 3 C 1.389218 2.212777 0.000000 4 H 2.212797 2.689220 1.077271 0.000000 5 O 2.264852 3.241682 1.392893 2.081972 0.000000 6 O 1.392900 2.081972 2.264864 3.241721 2.295840 7 C 2.263089 3.208990 2.263095 3.209016 1.424434 8 H 3.065434 3.850503 3.065438 3.850543 2.072087 9 H 2.942325 3.937443 2.942328 3.937447 2.073835 10 C 2.315551 2.527759 3.025409 3.705193 3.929537 11 H 2.719081 2.630873 3.766416 4.479956 4.623047 12 C 2.878518 2.896288 3.200271 3.489169 4.373950 13 H 3.492421 3.170393 3.956601 4.091992 5.233850 14 C 3.200294 3.489205 2.878609 2.896350 3.987473 15 H 3.956657 4.092053 3.492550 3.170513 4.656210 16 C 3.025521 3.705305 2.315724 2.527862 3.029327 17 H 3.766565 4.480085 2.719302 2.631026 3.185753 18 C 2.848375 3.507576 3.205923 4.061175 3.617161 19 H 2.790866 3.526272 3.328274 4.335908 3.423821 20 H 3.897163 4.447357 4.284931 5.091193 4.672083 21 C 3.205894 4.061184 2.848361 3.507520 3.083236 22 H 3.328039 4.335703 2.790619 3.525999 2.507351 23 H 4.284935 5.091275 3.897172 4.447348 4.072394 6 7 8 9 10 6 O 0.000000 7 C 1.424424 0.000000 8 H 2.072084 1.098000 0.000000 9 H 2.073826 1.098667 1.800061 0.000000 10 C 3.029137 3.863187 4.879002 3.923994 0.000000 11 H 3.185467 4.284974 5.194290 4.367271 1.089070 12 C 3.987374 4.709691 5.723489 4.900900 1.386600 13 H 4.656070 5.547422 6.499504 5.836536 2.151541 14 C 4.373971 4.709750 5.723556 4.900945 2.400935 15 H 5.233906 5.547519 6.499617 5.836607 3.379515 16 C 3.929656 3.863342 4.879167 3.924114 2.729060 17 H 4.623229 4.285214 5.194556 4.367468 3.811764 18 C 3.083244 3.438105 4.506500 3.093232 1.515123 19 H 2.507577 2.832756 3.809200 2.350421 2.145603 20 H 4.072465 4.434608 5.474647 3.936934 2.124773 21 C 3.617118 3.438074 4.506469 3.093196 2.558906 22 H 3.423601 2.832551 3.809007 2.350281 3.326110 23 H 4.672002 4.434482 5.474506 3.936753 3.278418 11 12 13 14 15 11 H 0.000000 12 C 2.140842 0.000000 13 H 2.468880 1.088299 0.000000 14 C 3.386189 1.407756 2.165176 0.000000 15 H 4.273640 2.165177 2.488780 1.088299 0.000000 16 C 3.811767 2.400946 3.379523 1.386603 2.151537 17 H 4.889405 3.386191 4.273633 2.140836 2.468859 18 C 2.214521 2.516933 3.490434 2.920349 4.007617 19 H 2.487401 3.382400 4.285458 3.843570 4.925091 20 H 2.574152 2.988763 3.844659 3.485326 4.523806 21 C 3.538740 2.920399 4.007669 2.516971 3.490466 22 H 4.214280 3.843496 4.925005 3.382357 4.285418 23 H 4.218225 3.485589 4.524099 2.988978 3.844868 16 17 18 19 20 16 C 0.000000 17 H 1.089071 0.000000 18 C 2.558888 3.538740 0.000000 19 H 3.326233 4.214432 1.095547 0.000000 20 H 3.278241 4.218070 1.098887 1.748739 0.000000 21 C 1.515119 2.214526 1.558179 2.211001 2.183152 22 H 2.145567 2.487424 2.211009 2.367073 2.909382 23 H 2.124812 2.574135 2.183156 2.909227 2.283827 21 22 23 21 C 0.000000 22 H 1.095546 0.000000 23 H 1.098886 1.748727 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758517 0.694666 -0.970920 2 1 0 -0.506266 1.344716 -1.792087 3 6 0 -0.758517 -0.694553 -0.971031 4 1 0 -0.506208 -1.344504 -1.792259 5 8 0 -1.815876 -1.147921 -0.185793 6 8 0 -1.815872 1.147920 -0.185597 7 6 0 -2.404140 -0.000045 0.418638 8 1 0 -3.487538 -0.000031 0.240163 9 1 0 -2.200061 -0.000135 1.498185 10 6 0 1.193963 1.364525 0.078313 11 1 0 1.088518 2.444697 -0.012144 12 6 0 2.109602 0.703983 -0.726640 13 1 0 2.649226 1.244570 -1.501860 14 6 0 2.109691 -0.703773 -0.726717 15 1 0 2.649396 -1.244209 -1.501986 16 6 0 1.194144 -1.364535 0.078165 17 1 0 1.088830 -2.444708 -0.012455 18 6 0 0.792335 0.778976 1.416754 19 1 0 -0.181029 1.183412 1.715447 20 1 0 1.507634 1.141725 2.167961 21 6 0 0.792307 -0.779203 1.416634 22 1 0 -0.181135 -1.183661 1.715036 23 1 0 1.507411 -1.142102 2.167953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100695 1.0127349 0.9486745 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.433389554068 1.312727697933 -1.834773127777 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.433389554068 1.312727697933 -1.834773127777 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.433389554068 1.312727697933 -1.834773127777 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.433389554068 1.312727697933 -1.834773127777 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.956704163178 2.541145848132 -3.386554018064 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.956704163178 2.541145848132 -3.386554018064 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -1.433389130866 -1.312514026848 -1.834982939481 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 8 SP 3 bf 19 - 22 -1.433389130866 -1.312514026848 -1.834982939481 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 9 SP 1 bf 23 - 26 -1.433389130866 -1.312514026848 -1.834982939481 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -1.433389130866 -1.312514026848 -1.834982939481 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.956594719637 -2.540744204650 -3.386879189715 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -0.956594719637 -2.540744204650 -3.386879189715 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -3.431508777989 -2.169255696473 -0.351098171472 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 O5 Shell 14 SP 3 bf 36 - 39 -3.431508777989 -2.169255696473 -0.351098171472 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 O5 Shell 15 SP 1 bf 40 - 43 -3.431508777989 -2.169255696473 -0.351098171472 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -3.431508777989 -2.169255696473 -0.351098171472 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -3.431500277674 2.169253688807 -0.350727930875 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 O6 Shell 18 SP 3 bf 51 - 54 -3.431500277674 2.169253688807 -0.350727930875 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 O6 Shell 19 SP 1 bf 55 - 58 -3.431500277674 2.169253688807 -0.350727930875 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -3.431500277674 2.169253688807 -0.350727930875 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -4.543166826840 -0.000084502929 0.791111913496 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 C7 Shell 22 SP 3 bf 66 - 69 -4.543166826840 -0.000084502929 0.791111913496 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 C7 Shell 23 SP 1 bf 70 - 73 -4.543166826840 -0.000084502929 0.791111913496 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -4.543166826840 -0.000084502929 0.791111913496 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -6.590492630455 -0.000058829656 0.453842125408 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -6.590492630455 -0.000058829656 0.453842125408 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -4.157512778680 -0.000255368087 2.831159357169 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -4.157512778680 -0.000255368087 2.831159357169 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.256262364146 2.578577883791 0.147989528554 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 2.256262364146 2.578577883791 0.147989528554 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 2.256262364146 2.578577883791 0.147989528554 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.256262364146 2.578577883791 0.147989528554 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.057000864561 4.619808488962 -0.022949644432 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 2.057000864561 4.619808488962 -0.022949644432 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 3.986570071337 1.330334324634 -1.373151335808 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 3.986570071337 1.330334324634 -1.373151335808 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 3.986570071337 1.330334324634 -1.373151335808 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 3.986570071337 1.330334324634 -1.373151335808 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 5.006311784135 2.351897102693 -2.838104546617 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 5.006311784135 2.351897102693 -2.838104546617 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 3.986738219097 -1.329938610739 -1.373296137663 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 3.986738219097 -1.329938610739 -1.373296137663 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 3.986738219097 -1.329938610739 -1.373296137663 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 3.986738219097 -1.329938610739 -1.373296137663 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 5.006632263801 -2.351214850139 -2.838342314933 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 5.006632263801 -2.351214850139 -2.838342314933 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 2.256605556642 -2.578598299673 0.147710824286 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 2.256605556642 -2.578598299673 0.147710824286 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 2.256605556642 -2.578598299673 0.147710824286 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 2.256605556642 -2.578598299673 0.147710824286 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 2.057591055252 -4.619828000755 -0.023536194705 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 2.057591055252 -4.619828000755 -0.023536194705 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 1.497296986360 1.472050682752 2.677276692450 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 1.497296986360 1.472050682752 2.677276692450 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 1.497296986360 1.472050682752 2.677276692450 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 1.497296986360 1.472050682752 2.677276692450 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -0.342094515078 2.236324065438 3.241724676096 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -0.342094515078 2.236324065438 3.241724676096 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 2.849015472914 2.157547913710 4.096853350877 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 2.849015472914 2.157547913710 4.096853350877 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.497242707844 -1.472480247247 2.677049400034 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 C21 Shell 62 SP 3 bf 172 - 175 1.497242707844 -1.472480247247 2.677049400034 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 C21 Shell 63 SP 1 bf 176 - 179 1.497242707844 -1.472480247247 2.677049400034 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.497242707844 -1.472480247247 2.677049400034 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.342295953089 -2.236795702589 3.240949100436 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 -0.342295953089 -2.236795702589 3.240949100436 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.848593402832 -2.158259811770 4.096837208711 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 2.848593402832 -2.158259811770 4.096837208711 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 650.5327532118 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_exo_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.79D-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= 1.78D+02 8.74D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.17D-13 1.16D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.96D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42707 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52642 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86687 2.87995 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13120 4.00624 4.10577 4.12766 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37017 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00001 -0.00012 0.70335 -0.70105 2 2S -0.00008 0.00030 -0.00038 0.03467 -0.03554 3 2PX 0.00015 -0.00022 -0.00006 -0.00041 0.00036 4 2PY -0.00005 0.00014 0.00014 0.00024 0.00010 5 2PZ -0.00012 0.00017 0.00002 0.00060 -0.00067 6 3S 0.00122 -0.00190 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0.00000 0.00000 177 3PX 0.00000 0.00000 0.10595 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.09886 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.10248 180 4XX -0.00141 0.00014 0.00000 0.00000 0.00000 181 4YY -0.00123 -0.00365 0.00000 0.00000 0.00000 182 4ZZ -0.00129 -0.00249 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00170 0.02784 0.07934 0.01254 0.00672 187 2S -0.00043 0.00951 0.05034 0.00744 0.00403 188 23 H 1S -0.00166 0.02734 0.04265 0.00967 0.04457 189 2S -0.00064 0.00994 0.02849 0.00581 0.02894 176 177 178 179 180 176 3S 0.30210 177 3PX 0.00000 0.08586 178 3PY 0.00000 0.00000 0.08588 179 3PZ 0.00000 0.00000 0.00000 0.09073 180 4XX -0.00022 0.00000 0.00000 0.00000 0.00114 181 4YY -0.00323 0.00000 0.00000 0.00000 -0.00011 182 4ZZ -0.00010 0.00000 0.00000 0.00000 -0.00006 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03034 0.05116 0.00787 0.00548 0.00438 187 2S -0.00478 0.04891 0.00646 0.00407 0.00431 188 23 H 1S 0.03402 0.02645 0.00710 0.02918 0.00062 189 2S 0.01332 0.02782 0.00656 0.02844 0.00050 181 182 183 184 185 181 4YY 0.00121 182 4ZZ -0.00011 0.00105 183 4XY 0.00000 0.00000 0.00096 184 4XZ 0.00000 0.00000 0.00000 0.00130 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 186 22 H 1S -0.00079 -0.00093 0.00195 0.00104 0.00021 187 2S -0.00101 -0.00230 0.00042 0.00029 0.00003 188 23 H 1S -0.00087 0.00099 0.00087 0.00338 0.00098 189 2S -0.00155 0.00172 0.00021 0.00078 0.00021 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.11187 0.16629 188 23 H 1S -0.00052 -0.00841 0.21529 189 2S -0.00818 -0.02546 0.11394 0.15893 Gross orbital populations: 1 1 1 C 1S 1.99219 2 2S 0.70394 3 2PX 0.59317 4 2PY 0.75710 5 2PZ 0.65429 6 3S 0.49499 7 3PX 0.25386 8 3PY 0.17400 9 3PZ 0.26762 10 4XX -0.00743 11 4YY 0.00527 12 4ZZ -0.00003 13 4XY 0.01112 14 4XZ 0.01091 15 4YZ 0.01425 16 2 H 1S 0.52971 17 2S 0.30213 18 3 C 1S 1.99219 19 2S 0.70394 20 2PX 0.59317 21 2PY 0.75708 22 2PZ 0.65430 23 3S 0.49498 24 3PX 0.25386 25 3PY 0.17399 26 3PZ 0.26762 27 4XX -0.00743 28 4YY 0.00526 29 4ZZ -0.00003 30 4XY 0.01112 31 4XZ 0.01091 32 4YZ 0.01425 33 4 H 1S 0.52970 34 2S 0.30213 35 5 O 1S 1.99234 36 2S 0.89932 37 2PX 0.93697 38 2PY 0.96358 39 2PZ 1.01235 40 3S 1.00625 41 3PX 0.52121 42 3PY 0.55961 43 3PZ 0.56878 44 4XX 0.00128 45 4YY -0.00122 46 4ZZ -0.00484 47 4XY 0.00766 48 4XZ 0.00371 49 4YZ 0.00696 50 6 O 1S 1.99234 51 2S 0.89932 52 2PX 0.93697 53 2PY 0.96356 54 2PZ 1.01237 55 3S 1.00625 56 3PX 0.52122 57 3PY 0.55959 58 3PZ 0.56880 59 4XX 0.00128 60 4YY -0.00122 61 4ZZ -0.00484 62 4XY 0.00765 63 4XZ 0.00371 64 4YZ 0.00696 65 7 C 1S 1.99193 66 2S 0.70992 67 2PX 0.73001 68 2PY 0.53059 69 2PZ 0.72494 70 3S 0.45533 71 3PX 0.24764 72 3PY 0.09849 73 3PZ 0.23701 74 4XX 0.01406 75 4YY 0.00335 76 4ZZ 0.01373 77 4XY 0.01768 78 4XZ 0.00681 79 4YZ 0.01937 80 8 H 1S 0.54013 81 2S 0.30934 82 9 H 1S 0.54161 83 2S 0.31784 84 10 C 1S 1.99262 85 2S 0.70383 86 2PX 0.61236 87 2PY 0.72535 88 2PZ 0.68244 89 3S 0.59620 90 3PX 0.32767 91 3PY 0.24311 92 3PZ 0.25795 93 4XX -0.01515 94 4YY 0.01157 95 4ZZ -0.00535 96 4XY 0.00395 97 4XZ 0.00662 98 4YZ 0.00631 99 11 H 1S 0.53359 100 2S 0.34361 101 12 C 1S 1.99191 102 2S 0.70501 103 2PX 0.64895 104 2PY 0.74795 105 2PZ 0.68316 106 3S 0.50002 107 3PX 0.32196 108 3PY 0.20204 109 3PZ 0.30109 110 4XX -0.01176 111 4YY 0.00155 112 4ZZ -0.00528 113 4XY 0.00869 114 4XZ 0.00540 115 4YZ 0.00997 116 13 H 1S 0.53307 117 2S 0.35110 118 14 C 1S 1.99191 119 2S 0.70501 120 2PX 0.64894 121 2PY 0.74796 122 2PZ 0.68315 123 3S 0.50002 124 3PX 0.32198 125 3PY 0.20202 126 3PZ 0.30110 127 4XX -0.01176 128 4YY 0.00154 129 4ZZ -0.00528 130 4XY 0.00869 131 4XZ 0.00540 132 4YZ 0.00997 133 15 H 1S 0.53307 134 2S 0.35110 135 16 C 1S 1.99262 136 2S 0.70384 137 2PX 0.61235 138 2PY 0.72536 139 2PZ 0.68244 140 3S 0.59618 141 3PX 0.32768 142 3PY 0.24310 143 3PZ 0.25795 144 4XX -0.01515 145 4YY 0.01157 146 4ZZ -0.00535 147 4XY 0.00395 148 4XZ 0.00662 149 4YZ 0.00631 150 17 H 1S 0.53359 151 2S 0.34361 152 18 C 1S 1.99220 153 2S 0.68132 154 2PX 0.72499 155 2PY 0.68460 156 2PZ 0.69614 157 3S 0.58934 158 3PX 0.33283 159 3PY 0.27009 160 3PZ 0.28728 161 4XX 0.00505 162 4YY -0.00217 163 4ZZ -0.00062 164 4XY 0.00716 165 4XZ 0.00969 166 4YZ 0.00762 167 19 H 1S 0.53199 168 2S 0.32147 169 20 H 1S 0.52953 170 2S 0.32409 171 21 C 1S 1.99220 172 2S 0.68132 173 2PX 0.72499 174 2PY 0.68460 175 2PZ 0.69614 176 3S 0.58935 177 3PX 0.33284 178 3PY 0.27010 179 3PZ 0.28727 180 4XX 0.00505 181 4YY -0.00217 182 4ZZ -0.00062 183 4XY 0.00716 184 4XZ 0.00968 185 4YZ 0.00762 186 22 H 1S 0.53199 187 2S 0.32147 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923721 0.381031 0.490229 -0.042178 -0.039178 0.230645 2 H 0.381031 0.540701 -0.042179 -0.000191 0.002500 -0.036733 3 C 0.490229 -0.042179 4.923711 0.381029 0.230651 -0.039175 4 H -0.042178 -0.000191 0.381029 0.540692 -0.036732 0.002500 5 O -0.039178 0.002500 0.230651 -0.036732 8.190556 -0.042486 6 O 0.230645 -0.036733 -0.039175 0.002500 -0.042486 8.190570 7 C -0.058176 0.005649 -0.058175 0.005649 0.255654 0.255657 8 H 0.003982 0.000081 0.003982 0.000081 -0.035474 -0.035474 9 H 0.004888 -0.000394 0.004887 -0.000394 -0.050940 -0.050942 10 C 0.109659 -0.018629 -0.006324 0.001041 -0.000389 -0.010798 11 H -0.008903 -0.000381 0.001100 -0.000034 -0.000011 0.000524 12 C -0.016902 -0.004215 -0.022837 0.002106 0.000474 0.000580 13 H 0.000631 0.000298 -0.000074 0.000020 0.000001 -0.000014 14 C -0.022831 0.002106 -0.016886 -0.004214 0.000580 0.000474 15 H -0.000074 0.000020 0.000631 0.000298 -0.000014 0.000001 16 C -0.006324 0.001041 0.109643 -0.018622 -0.010793 -0.000388 17 H 0.001099 -0.000034 -0.008899 -0.000379 0.000523 -0.000011 18 C -0.004124 0.000461 -0.014422 0.000286 0.000321 -0.004495 19 H -0.010504 0.000522 0.000553 -0.000050 0.000124 0.013076 20 H 0.002064 -0.000059 0.000341 0.000003 -0.000028 0.000029 21 C -0.014418 0.000286 -0.004115 0.000460 -0.004501 0.000320 22 H 0.000553 -0.000050 -0.010512 0.000522 0.013084 0.000124 23 H 0.000341 0.000003 0.002064 -0.000059 0.000029 -0.000028 7 8 9 10 11 12 1 C -0.058176 0.003982 0.004888 0.109659 -0.008903 -0.016902 2 H 0.005649 0.000081 -0.000394 -0.018629 -0.000381 -0.004215 3 C -0.058175 0.003982 0.004887 -0.006324 0.001100 -0.022837 4 H 0.005649 0.000081 -0.000394 0.001041 -0.000034 0.002106 5 O 0.255654 -0.035474 -0.050940 -0.000389 -0.000011 0.000474 6 O 0.255657 -0.035474 -0.050942 -0.010798 0.000524 0.000580 7 C 4.669058 0.366223 0.360624 0.000261 -0.000038 -0.000126 8 H 0.366223 0.618315 -0.072755 -0.000074 0.000000 0.000006 9 H 0.360624 -0.072755 0.665529 0.000714 0.000009 -0.000062 10 C 0.000261 -0.000074 0.000714 4.999280 0.361914 0.553412 11 H -0.000038 0.000000 0.000009 0.361914 0.613633 -0.042416 12 C -0.000126 0.000006 -0.000062 0.553412 -0.042416 4.906254 13 H 0.000000 0.000000 0.000000 -0.052128 -0.007995 0.367131 14 C -0.000126 0.000006 -0.000062 -0.043943 0.007379 0.509922 15 H 0.000000 0.000000 0.000000 0.006077 -0.000145 -0.051752 16 C 0.000261 -0.000074 0.000714 -0.022711 0.000137 -0.043943 17 H -0.000038 0.000000 0.000009 0.000137 -0.000004 0.007379 18 C -0.000447 0.000065 0.000522 0.374474 -0.051200 -0.023518 19 H -0.000291 0.000259 -0.001802 -0.033813 -0.000667 0.003493 20 H -0.000014 -0.000002 0.000088 -0.039437 -0.000656 -0.005865 21 C -0.000448 0.000065 0.000523 -0.033021 0.005215 -0.031232 22 H -0.000292 0.000259 -0.001805 0.001388 -0.000156 0.001074 23 H -0.000014 -0.000002 0.000088 0.002385 -0.000112 0.001687 13 14 15 16 17 18 1 C 0.000631 -0.022831 -0.000074 -0.006324 0.001099 -0.004124 2 H 0.000298 0.002106 0.000020 0.001041 -0.000034 0.000461 3 C -0.000074 -0.016886 0.000631 0.109643 -0.008899 -0.014422 4 H 0.000020 -0.004214 0.000298 -0.018622 -0.000379 0.000286 5 O 0.000001 0.000580 -0.000014 -0.010793 0.000523 0.000321 6 O -0.000014 0.000474 0.000001 -0.000388 -0.000011 -0.004495 7 C 0.000000 -0.000126 0.000000 0.000261 -0.000038 -0.000447 8 H 0.000000 0.000006 0.000000 -0.000074 0.000000 0.000065 9 H 0.000000 -0.000062 0.000000 0.000714 0.000009 0.000522 10 C -0.052128 -0.043943 0.006077 -0.022711 0.000137 0.374474 11 H -0.007995 0.007379 -0.000145 0.000137 -0.000004 -0.051200 12 C 0.367131 0.509922 -0.051752 -0.043943 0.007379 -0.023518 13 H 0.624220 -0.051750 -0.007408 0.006077 -0.000145 0.005698 14 C -0.051750 4.906201 0.367130 0.553438 -0.042416 -0.031230 15 H -0.007408 0.367130 0.624220 -0.052126 -0.007995 -0.000156 16 C 0.006077 0.553438 -0.052126 4.999249 0.361913 -0.033025 17 H -0.000145 -0.042416 -0.007995 0.361913 0.613635 0.005215 18 C 0.005698 -0.031230 -0.000156 -0.033025 0.005215 5.060582 19 H -0.000199 0.001073 0.000017 0.001389 -0.000156 0.352750 20 H -0.000050 0.001688 -0.000001 0.002383 -0.000112 0.375820 21 C -0.000156 -0.023519 0.005698 0.374479 -0.051200 0.333679 22 H 0.000017 0.003492 -0.000199 -0.033819 -0.000665 -0.027674 23 H -0.000001 -0.005861 -0.000050 -0.039432 -0.000657 -0.034061 19 20 21 22 23 1 C -0.010504 0.002064 -0.014418 0.000553 0.000341 2 H 0.000522 -0.000059 0.000286 -0.000050 0.000003 3 C 0.000553 0.000341 -0.004115 -0.010512 0.002064 4 H -0.000050 0.000003 0.000460 0.000522 -0.000059 5 O 0.000124 -0.000028 -0.004501 0.013084 0.000029 6 O 0.013076 0.000029 0.000320 0.000124 -0.000028 7 C -0.000291 -0.000014 -0.000448 -0.000292 -0.000014 8 H 0.000259 -0.000002 0.000065 0.000259 -0.000002 9 H -0.001802 0.000088 0.000523 -0.001805 0.000088 10 C -0.033813 -0.039437 -0.033021 0.001388 0.002385 11 H -0.000667 -0.000656 0.005215 -0.000156 -0.000112 12 C 0.003493 -0.005865 -0.031232 0.001074 0.001687 13 H -0.000199 -0.000050 -0.000156 0.000017 -0.000001 14 C 0.001073 0.001688 -0.023519 0.003492 -0.005861 15 H 0.000017 -0.000001 0.005698 -0.000199 -0.000050 16 C 0.001389 0.002383 0.374479 -0.033819 -0.039432 17 H -0.000156 -0.000112 -0.051200 -0.000665 -0.000657 18 C 0.352750 0.375820 0.333679 -0.027674 -0.034061 19 H 0.605939 -0.042567 -0.027676 -0.012411 0.004404 20 H -0.042567 0.602093 -0.034060 0.004405 -0.012447 21 C -0.027676 -0.034060 5.060589 0.352743 0.375819 22 H -0.012411 0.004405 0.352743 0.605949 -0.042571 23 H 0.004404 -0.012447 0.375819 -0.042571 0.602096 Mulliken charges: 1 1 C 0.074768 2 H 0.168164 3 C 0.074776 4 H 0.168164 5 O -0.473953 6 O -0.473956 7 C 0.199152 8 H 0.150529 9 H 0.140557 10 C -0.149475 11 H 0.122807 12 C -0.110652 13 H 0.115826 14 C -0.110654 15 H 0.115827 16 C -0.149466 17 H 0.122801 18 C -0.285519 19 H 0.146536 20 H 0.146380 21 C -0.285531 22 H 0.146543 23 H 0.146375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242932 3 C 0.242940 5 O -0.473953 6 O -0.473956 7 C 0.490238 10 C -0.026668 12 C 0.005174 14 C 0.005174 16 C -0.026665 18 C 0.007396 21 C 0.007387 APT charges: 1 1 C 0.345719 2 H 0.008167 3 C 0.345750 4 H 0.008171 5 O -0.678526 6 O -0.678475 7 C 0.788452 8 H -0.078362 9 H -0.070693 10 C 0.123535 11 H -0.027087 12 C -0.099226 13 H 0.001912 14 C -0.099151 15 H 0.001911 16 C 0.123492 17 H -0.027094 18 C 0.068944 19 H -0.021297 20 H -0.041895 21 C 0.068939 22 H -0.021291 23 H -0.041895 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353886 3 C 0.353921 5 O -0.678526 6 O -0.678475 7 C 0.639397 10 C 0.096448 12 C -0.097314 14 C -0.097240 16 C 0.096398 18 C 0.005752 21 C 0.005753 Electronic spatial extent (au): = 1462.8838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0615 YY= -66.2574 ZZ= -61.0979 XY= 0.0000 XZ= -2.5921 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5892 YY= -1.7851 ZZ= 3.3743 XY= 0.0000 XZ= -2.5921 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3325 YYY= 0.0009 ZZZ= -4.5895 XYY= 4.5858 XXY= -0.0009 XXZ= 2.3229 XZZ= -4.2929 YZZ= -0.0003 YYZ= -4.6297 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3597 YYYY= -454.0208 ZZZZ= -400.8071 XXXY= 0.0007 XXXZ= -25.2443 YYYX= -0.0014 YYYZ= -0.0006 ZZZX= 1.4214 ZZZY= 0.0015 XXYY= -270.3081 XXZZ= -230.4610 YYZZ= -137.0168 XXYZ= -0.0015 YYXZ= -2.4750 ZZXY= -0.0006 N-N= 6.505327532118D+02 E-N=-2.466034050206D+03 KE= 4.958567467039D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026217 2 O -19.176831 29.026285 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890001 7 O -10.186413 15.884513 8 O -10.180369 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885789 12 O -1.107172 2.296510 13 O -1.013196 2.785730 14 O -0.829083 1.400529 15 O -0.765910 1.721693 16 O -0.733695 1.473751 17 O -0.728677 1.513931 18 O -0.643757 1.895234 19 O -0.614531 1.756570 20 O -0.603989 1.457180 21 O -0.584675 1.408521 22 O -0.532374 1.336097 23 O -0.511538 1.178840 24 O -0.494177 0.996014 25 O -0.470195 1.352494 26 O -0.446713 1.573907 27 O -0.443553 1.142867 28 O -0.441049 1.573895 29 O -0.405580 1.357444 30 O -0.397902 1.212977 31 O -0.389634 1.719188 32 O -0.384146 1.292271 33 O -0.373288 1.574990 34 O -0.355257 2.366801 35 O -0.348816 1.413647 36 O -0.328581 1.796887 37 O -0.319424 1.470115 38 O -0.317078 1.391304 39 O -0.286259 1.368454 40 O -0.198005 1.279515 41 O -0.185596 1.798750 42 V -0.006987 1.479522 43 V 0.010187 1.673712 44 V 0.083785 0.940044 45 V 0.112324 0.984465 46 V 0.119132 1.770320 47 V 0.122472 1.842744 48 V 0.123160 1.000010 49 V 0.135170 1.073434 50 V 0.144245 1.535416 51 V 0.145258 1.041197 52 V 0.163941 1.653331 53 V 0.171443 1.388401 54 V 0.177647 1.367778 55 V 0.192700 1.270980 56 V 0.197771 2.353281 57 V 0.203002 1.219669 58 V 0.228875 1.314584 59 V 0.236119 1.143565 60 V 0.242719 1.412556 61 V 0.249116 1.439814 62 V 0.304389 1.683472 63 V 0.313627 1.479591 64 V 0.326618 1.752225 65 V 0.370136 2.525694 66 V 0.432160 1.929592 67 V 0.473979 1.814287 68 V 0.477975 1.842658 69 V 0.491399 1.616013 70 V 0.508303 2.036347 71 V 0.523168 2.095551 72 V 0.546531 2.522634 73 V 0.547873 1.755777 74 V 0.548669 2.108150 75 V 0.568905 2.371527 76 V 0.579346 2.171890 77 V 0.607435 2.323852 78 V 0.613355 1.950976 79 V 0.618227 1.942455 80 V 0.636306 2.358884 81 V 0.663089 2.521674 82 V 0.678634 2.532031 83 V 0.712831 2.399479 84 V 0.722926 2.418489 85 V 0.740943 2.512538 86 V 0.751899 2.579602 87 V 0.775362 2.174469 88 V 0.795751 2.393722 89 V 0.798774 2.614817 90 V 0.810699 2.533131 91 V 0.828475 2.500803 92 V 0.842094 2.285741 93 V 0.854433 2.766058 94 V 0.864506 2.706418 95 V 0.880607 2.597104 96 V 0.884451 2.489153 97 V 0.885199 2.710919 98 V 0.887090 2.868383 99 V 0.898055 2.577252 100 V 0.913843 2.700578 101 V 0.937169 2.656029 102 V 0.940301 2.589394 103 V 0.951231 2.714959 104 V 1.007935 2.256286 105 V 1.014394 2.336166 106 V 1.022958 2.836227 107 V 1.027241 2.465072 108 V 1.092085 3.076095 109 V 1.099202 2.654201 110 V 1.114146 2.823512 111 V 1.149209 2.615997 112 V 1.151857 2.999942 113 V 1.189448 2.470865 114 V 1.204047 2.548135 115 V 1.251268 2.394741 116 V 1.264393 2.522627 117 V 1.367268 2.620171 118 V 1.370445 2.851772 119 V 1.398332 2.557562 120 V 1.427067 2.655288 121 V 1.432160 2.569733 122 V 1.438590 2.643721 123 V 1.475740 2.604535 124 V 1.492041 2.727374 125 V 1.526424 2.731797 126 V 1.585280 2.729111 127 V 1.639983 2.848145 128 V 1.661089 2.867830 129 V 1.720440 2.847453 130 V 1.723416 2.956326 131 V 1.758455 2.890046 132 V 1.770891 3.084044 133 V 1.794192 3.089685 134 V 1.860012 3.080350 135 V 1.877778 3.223061 136 V 1.885343 3.369069 137 V 1.908417 3.243912 138 V 1.935610 3.247703 139 V 1.958245 3.419448 140 V 1.976518 3.549596 141 V 1.978378 3.698223 142 V 1.981017 3.552830 143 V 2.000538 3.502491 144 V 2.019371 3.666352 145 V 2.041590 3.521358 146 V 2.088898 3.490922 147 V 2.120232 3.689750 148 V 2.140821 3.517868 149 V 2.160217 3.640663 150 V 2.230114 3.505961 151 V 2.254877 3.549634 152 V 2.262025 3.557639 153 V 2.279892 3.600178 154 V 2.291938 3.680090 155 V 2.309603 3.817604 156 V 2.318546 3.601897 157 V 2.371177 3.779166 158 V 2.401511 3.844982 159 V 2.434361 3.875105 160 V 2.448095 3.771422 161 V 2.451440 3.854160 162 V 2.484080 3.927514 163 V 2.522264 3.909291 164 V 2.545383 4.007299 165 V 2.598902 4.362550 166 V 2.627407 4.427876 167 V 2.645179 4.262201 168 V 2.675687 4.223212 169 V 2.692959 4.304458 170 V 2.694419 4.369068 171 V 2.736156 4.291619 172 V 2.765937 4.303069 173 V 2.803890 4.577637 174 V 2.866867 4.485898 175 V 2.879945 4.651909 176 V 2.944567 4.768120 177 V 3.105768 4.916571 178 V 3.131195 4.838743 179 V 4.006237 10.862512 180 V 4.105768 10.794576 181 V 4.127665 10.147711 182 V 4.252019 10.394686 183 V 4.268090 10.250149 184 V 4.362063 10.479348 185 V 4.370174 10.258830 186 V 4.448573 10.340552 187 V 4.489346 10.367740 188 V 4.649655 10.705343 189 V 4.874511 11.552569 Total kinetic energy from orbitals= 4.958567467039D+02 Exact polarizability: 121.187 0.000 96.577 -6.402 0.000 86.090 Approx polarizability: 204.010 0.003 180.118 -8.213 0.001 127.240 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 --- -528.8023 -6.6300 -0.0008 -0.0005 0.0002 1.1677 Low frequencies --- 12.4580 98.5183 123.2441 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6096104 5.1133952 9.0134875 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 -- -528.8023 98.5135 123.2406 Red. masses -- 6.9480 4.2689 2.4721 Frc consts -- 1.1447 0.0244 0.0221 IR Inten -- 0.4122 0.0098 10.1022 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 0.02 2 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 -0.04 0.00 0.01 3 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 0.02 4 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 -0.04 0.00 0.01 5 8 0.03 0.02 -0.03 -0.03 0.08 0.15 0.09 -0.01 0.13 6 8 0.03 -0.02 -0.03 0.03 0.08 -0.15 0.09 0.01 0.13 7 6 0.04 0.00 -0.01 0.00 0.18 0.00 -0.18 0.00 -0.15 8 1 0.04 0.00 -0.01 0.00 0.18 0.00 -0.11 0.00 -0.63 9 1 0.04 0.00 -0.01 0.00 0.30 0.00 -0.67 0.00 -0.06 10 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 0.01 0.00 -0.03 11 1 -0.16 -0.06 -0.05 -0.31 -0.06 0.07 0.02 0.00 -0.03 12 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 0.02 0.00 -0.02 13 1 0.16 0.01 0.14 -0.14 0.17 0.03 0.03 0.00 -0.01 14 6 -0.01 0.06 -0.03 0.08 0.09 -0.02 0.02 0.00 -0.02 15 1 0.16 -0.01 0.14 0.14 0.17 -0.03 0.03 0.00 -0.01 16 6 -0.33 0.08 -0.14 0.19 -0.06 -0.01 0.01 0.00 -0.03 17 1 -0.16 0.06 -0.05 0.31 -0.06 -0.07 0.02 0.00 -0.03 18 6 0.00 0.00 0.02 -0.07 -0.15 0.02 -0.03 0.00 -0.04 19 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 -0.04 -0.01 -0.08 20 1 0.11 0.02 -0.10 -0.07 -0.10 -0.02 -0.06 0.01 -0.02 21 6 0.00 0.00 0.02 0.07 -0.15 -0.02 -0.03 0.00 -0.04 22 1 0.03 0.01 0.14 0.09 -0.24 -0.08 -0.04 0.01 -0.08 23 1 0.11 -0.02 -0.10 0.07 -0.10 0.02 -0.06 -0.01 -0.02 4 5 6 A A A Frequencies -- 135.1347 173.0480 200.0843 Red. masses -- 4.5140 4.0373 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4440 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 -0.09 -0.02 0.00 -0.09 -0.01 -0.02 0.00 2 1 0.09 -0.09 -0.06 -0.09 0.01 -0.10 0.00 -0.03 -0.01 3 6 0.06 -0.07 0.09 -0.02 0.00 -0.09 0.01 -0.02 0.00 4 1 -0.09 -0.09 0.06 -0.09 -0.01 -0.10 0.00 -0.03 0.01 5 8 0.08 -0.02 0.18 0.12 0.00 0.09 0.04 -0.01 0.05 6 8 -0.08 -0.02 -0.18 0.12 0.00 0.09 -0.04 -0.01 -0.05 7 6 0.00 0.02 0.00 0.19 0.00 0.15 0.00 0.00 0.00 8 1 0.00 -0.06 0.00 0.17 0.00 0.27 0.00 -0.05 0.00 9 1 0.00 0.21 0.00 0.30 0.00 0.13 0.00 0.05 0.00 10 6 0.21 0.07 0.16 -0.04 0.00 -0.06 0.00 0.02 0.01 11 1 0.28 0.08 0.22 -0.04 0.00 -0.07 -0.03 0.01 0.02 12 6 0.08 0.02 0.08 0.05 0.00 0.06 -0.02 0.03 -0.02 13 1 0.16 0.05 0.15 0.15 0.00 0.13 -0.06 0.02 -0.06 14 6 -0.08 0.02 -0.08 0.05 0.00 0.06 0.02 0.03 0.02 15 1 -0.16 0.05 -0.15 0.15 0.00 0.13 0.06 0.02 0.06 16 6 -0.21 0.07 -0.16 -0.04 0.00 -0.06 0.00 0.02 -0.01 17 1 -0.28 0.08 -0.22 -0.04 0.00 -0.07 0.03 0.01 -0.02 18 6 -0.03 -0.01 0.05 -0.21 0.00 -0.11 0.16 -0.01 0.05 19 1 -0.10 -0.05 -0.13 -0.24 0.02 -0.23 0.31 0.16 0.31 20 1 -0.20 -0.04 0.23 -0.30 -0.01 -0.02 0.42 -0.21 -0.10 21 6 0.03 -0.01 -0.05 -0.21 0.00 -0.11 -0.16 -0.01 -0.05 22 1 0.10 -0.05 0.13 -0.24 -0.02 -0.23 -0.31 0.16 -0.31 23 1 0.20 -0.04 -0.23 -0.30 0.01 -0.02 -0.42 -0.21 0.10 7 8 9 A A A Frequencies -- 244.2464 278.3639 369.6539 Red. masses -- 6.9580 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3913 0.2555 0.6301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.25 0.00 -0.05 0.01 0.12 0.12 0.00 0.16 2 1 -0.22 0.31 0.01 -0.08 -0.03 0.07 0.18 -0.01 0.17 3 6 0.12 0.25 0.00 -0.05 -0.01 0.12 0.12 0.00 0.16 4 1 0.22 0.31 -0.01 -0.08 0.03 0.07 0.18 0.01 0.17 5 8 0.31 0.06 0.10 -0.17 0.01 -0.01 -0.03 0.01 -0.03 6 8 -0.31 0.06 -0.10 -0.17 -0.01 -0.01 -0.03 -0.01 -0.03 7 6 0.00 -0.05 0.00 -0.13 0.00 0.05 0.00 0.00 0.01 8 1 0.00 -0.35 0.00 -0.14 0.00 0.13 -0.01 0.00 0.07 9 1 0.00 0.08 0.00 -0.04 0.00 0.04 0.05 0.00 0.00 10 6 -0.06 -0.10 -0.08 0.05 -0.01 -0.10 0.12 0.01 0.04 11 1 0.00 -0.09 -0.06 0.08 -0.01 -0.12 0.20 0.03 0.08 12 6 -0.02 -0.12 -0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 13 1 -0.02 -0.14 -0.05 0.46 0.00 0.23 -0.15 0.02 -0.18 14 6 0.02 -0.12 0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 15 1 0.02 -0.14 0.05 0.46 0.00 0.23 -0.15 -0.02 -0.18 16 6 0.06 -0.10 0.08 0.05 0.01 -0.10 0.12 -0.01 0.04 17 1 0.00 -0.09 0.06 0.08 0.01 -0.12 0.20 -0.03 0.08 18 6 -0.04 -0.08 -0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 19 1 -0.05 -0.10 -0.06 -0.01 0.00 -0.14 -0.19 0.01 -0.28 20 1 -0.05 0.00 -0.07 -0.02 -0.01 -0.09 -0.32 0.00 0.15 21 6 0.04 -0.08 0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 22 1 0.05 -0.10 0.06 -0.01 0.00 -0.14 -0.19 -0.01 -0.28 23 1 0.05 0.00 0.07 -0.02 0.01 -0.09 -0.32 0.00 0.15 10 11 12 A A A Frequencies -- 507.8313 539.4762 592.9159 Red. masses -- 4.7172 4.0280 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5675 0.8388 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 2 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 3 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 4 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 5 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 6 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 10 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.11 0.03 -0.01 11 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 12 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.04 0.06 -0.16 13 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 14 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.06 0.16 15 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 16 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.10 0.04 0.01 17 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 18 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.04 19 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 20 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 21 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.04 22 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 23 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 13 14 15 A A A Frequencies -- 595.6391 707.3895 745.7592 Red. masses -- 5.4317 1.2349 5.6446 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8944 31.5991 1.8725 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 2 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 3 6 0.05 0.02 0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 4 1 0.20 0.00 0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 5 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 6 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 7 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 8 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 9 1 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 10 6 -0.02 0.31 -0.02 0.01 0.05 0.01 0.01 0.01 0.01 11 1 -0.04 0.30 -0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 12 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 13 1 -0.03 -0.21 0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 14 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 15 1 -0.03 0.21 0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 16 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 17 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 18 6 0.05 0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 19 1 0.09 -0.04 0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 20 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 21 6 0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 22 1 0.09 0.04 0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 23 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 16 17 18 A A A Frequencies -- 782.8892 811.9918 834.9137 Red. masses -- 1.2028 1.8121 1.4811 Frc consts -- 0.4343 0.7039 0.6083 IR Inten -- 8.7271 0.0033 19.2713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.08 0.07 -0.02 -0.08 -0.06 0.05 2 1 0.36 0.21 0.32 -0.18 -0.05 -0.21 0.36 0.21 0.42 3 6 -0.01 0.02 0.00 -0.08 0.07 0.02 0.08 -0.06 -0.05 4 1 0.37 -0.21 0.32 0.18 -0.05 0.21 -0.36 0.21 -0.42 5 8 0.01 0.03 0.00 -0.04 -0.05 0.03 0.00 0.01 0.01 6 8 0.01 -0.03 0.00 0.04 -0.05 -0.03 0.00 0.01 -0.01 7 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.03 0.00 8 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.08 0.00 9 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.06 0.00 10 6 -0.02 -0.05 0.00 -0.02 0.06 -0.01 -0.02 0.02 -0.01 11 1 0.06 -0.03 0.08 0.47 0.14 0.25 0.17 0.05 0.10 12 6 -0.03 0.00 -0.03 -0.10 -0.04 -0.02 -0.06 -0.01 0.00 13 1 0.22 0.09 0.21 0.15 0.00 0.17 0.14 0.04 0.18 14 6 -0.03 0.00 -0.03 0.10 -0.04 0.02 0.06 -0.01 0.00 15 1 0.22 -0.09 0.21 -0.15 0.00 -0.17 -0.14 0.04 -0.18 16 6 -0.02 0.05 0.00 0.02 0.06 0.01 0.02 0.02 0.01 17 1 0.06 0.03 0.08 -0.47 0.14 -0.25 -0.17 0.05 -0.10 18 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.03 -0.02 -0.01 -0.06 19 1 0.07 0.09 0.16 0.00 -0.04 0.10 0.03 0.01 0.05 20 1 0.15 -0.12 -0.15 0.06 -0.03 -0.11 0.07 0.02 -0.15 21 6 -0.03 0.03 -0.02 0.03 -0.02 0.03 0.02 -0.01 0.06 22 1 0.07 -0.09 0.16 0.00 -0.04 -0.10 -0.03 0.01 -0.05 23 1 0.15 0.12 -0.15 -0.06 -0.03 0.11 -0.07 0.02 0.15 19 20 21 A A A Frequencies -- 840.1772 855.6439 875.8254 Red. masses -- 2.2465 1.4310 3.2621 Frc consts -- 0.9343 0.6173 1.4743 IR Inten -- 0.0201 0.2015 20.3606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 2 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 0.35 0.38 0.20 3 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 4 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 5 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 7 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 8 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 10 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 11 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 12 6 0.05 0.01 -0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 13 1 0.03 -0.02 -0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 14 6 0.05 -0.01 -0.05 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 15 1 0.03 0.02 -0.09 0.26 0.01 0.14 0.13 0.01 0.10 16 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 17 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 18 6 -0.11 0.14 0.10 0.05 0.06 0.08 0.02 0.01 -0.01 19 1 0.08 0.41 0.35 -0.13 -0.18 -0.17 0.01 0.04 -0.05 20 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 21 6 -0.11 -0.14 0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 22 1 0.08 -0.41 0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 23 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8024 948.6962 961.8715 Red. masses -- 2.2214 3.1664 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6096 48.4114 1.5865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 2 1 0.01 0.10 0.11 0.39 -0.20 -0.06 0.12 0.20 0.15 3 6 0.03 0.00 -0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 4 1 -0.01 0.10 -0.11 -0.39 -0.20 0.06 0.12 -0.20 0.15 5 8 -0.01 -0.04 0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 6 8 0.01 -0.04 -0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 7 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 8 1 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 10 6 -0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 -0.01 -0.06 11 1 -0.05 0.11 -0.26 -0.06 0.02 -0.08 0.50 0.07 0.15 12 6 0.04 -0.04 -0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.04 13 1 0.22 -0.24 -0.07 0.22 -0.03 0.11 -0.24 -0.10 -0.20 14 6 -0.04 -0.04 0.04 0.02 -0.01 0.04 0.03 0.03 0.04 15 1 -0.22 -0.24 0.07 -0.22 -0.03 -0.11 -0.24 0.10 -0.20 16 6 0.02 0.12 0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 17 1 0.05 0.11 0.25 0.06 0.02 0.08 0.50 -0.07 0.15 18 6 -0.05 -0.04 0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 19 1 -0.09 -0.24 0.28 -0.02 -0.06 0.06 -0.03 -0.01 -0.01 20 1 -0.05 -0.20 0.21 0.00 -0.05 0.05 -0.02 0.15 -0.02 21 6 0.05 -0.04 -0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 22 1 0.09 -0.24 -0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 23 1 0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.02 25 26 27 A A A Frequencies -- 962.4953 1007.0810 1012.0941 Red. masses -- 1.7864 5.4126 1.7601 Frc consts -- 0.9750 3.2344 1.0622 IR Inten -- 12.9777 19.6699 7.3892 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.21 -0.06 0.18 -0.02 -0.02 -0.01 2 1 0.07 -0.04 0.01 -0.15 -0.24 0.08 0.08 0.01 0.05 3 6 -0.01 -0.01 -0.01 -0.21 0.06 0.18 0.02 -0.02 0.01 4 1 -0.07 -0.04 -0.01 -0.15 0.24 0.08 -0.08 0.01 -0.05 5 8 0.00 0.02 0.00 0.05 0.16 -0.02 -0.01 0.01 0.00 6 8 0.00 0.02 0.00 0.05 -0.17 -0.02 0.01 0.01 0.00 7 6 0.00 -0.03 0.00 0.27 0.00 -0.27 0.00 -0.02 0.00 8 1 0.00 -0.06 0.00 0.27 0.00 -0.26 0.00 -0.02 0.00 9 1 0.00 -0.03 0.00 0.26 0.00 -0.27 0.00 0.00 0.00 10 6 -0.01 0.10 -0.02 -0.02 -0.03 -0.04 -0.05 -0.09 -0.04 11 1 0.13 0.11 -0.01 0.23 0.00 0.02 0.49 0.00 0.33 12 6 0.03 -0.04 0.12 0.00 -0.01 0.03 0.08 0.06 -0.05 13 1 -0.51 -0.13 -0.33 -0.09 -0.01 -0.04 -0.15 -0.02 -0.27 14 6 -0.03 -0.04 -0.12 0.00 0.01 0.03 -0.08 0.06 0.05 15 1 0.51 -0.13 0.33 -0.09 0.01 -0.04 0.15 -0.02 0.27 16 6 0.01 0.10 0.02 -0.02 0.03 -0.04 0.05 -0.09 0.04 17 1 -0.13 0.11 0.01 0.23 0.00 0.02 -0.49 0.00 -0.34 18 6 -0.02 -0.04 -0.06 0.01 0.02 0.01 -0.02 0.03 0.08 19 1 0.02 -0.06 0.09 -0.02 -0.04 0.00 -0.04 0.01 0.05 20 1 0.06 -0.08 -0.12 -0.04 0.12 0.00 -0.01 0.05 0.06 21 6 0.02 -0.04 0.06 0.01 -0.02 0.01 0.02 0.03 -0.08 22 1 -0.02 -0.06 -0.09 -0.02 0.04 0.00 0.04 0.01 -0.05 23 1 -0.06 -0.08 0.12 -0.04 -0.12 0.00 0.01 0.05 -0.06 28 29 30 A A A Frequencies -- 1022.2362 1053.6317 1071.1481 Red. masses -- 2.7683 1.9941 2.0399 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1910 5.9468 96.9409 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.03 0.01 -0.03 0.04 0.11 -0.03 2 1 -0.01 -0.13 -0.09 0.06 0.00 -0.03 -0.29 0.50 0.16 3 6 0.01 0.02 0.00 -0.03 0.01 0.03 0.04 -0.11 -0.03 4 1 -0.01 0.13 -0.09 -0.06 0.00 0.03 -0.29 -0.50 0.16 5 8 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.08 0.00 0.06 6 8 0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.08 0.00 0.06 7 6 -0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 -0.13 8 1 -0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 -0.11 9 1 -0.01 0.00 0.02 0.00 -0.05 0.00 0.09 0.00 -0.11 10 6 0.05 -0.13 0.02 0.07 -0.04 0.05 0.03 0.00 0.04 11 1 0.15 -0.17 -0.33 -0.13 -0.07 -0.06 -0.14 -0.03 -0.08 12 6 -0.11 -0.11 0.07 0.03 0.02 -0.06 -0.01 -0.03 0.00 13 1 0.03 -0.07 0.21 0.00 0.01 -0.08 0.05 -0.08 0.01 14 6 -0.11 0.11 0.07 -0.03 0.02 0.06 -0.01 0.03 0.00 15 1 0.03 0.07 0.21 0.00 0.01 0.08 0.05 0.08 0.01 16 6 0.05 0.13 0.02 -0.07 -0.04 -0.05 0.03 0.00 0.04 17 1 0.15 0.17 -0.33 0.13 -0.07 0.06 -0.14 0.03 -0.08 18 6 0.03 0.15 -0.06 -0.17 0.01 -0.01 0.01 0.01 -0.02 19 1 0.05 0.32 -0.23 0.02 0.13 0.44 0.03 0.10 -0.06 20 1 0.03 0.17 -0.06 0.25 -0.05 -0.38 0.00 -0.12 0.05 21 6 0.03 -0.15 -0.06 0.17 0.01 0.01 0.01 -0.01 -0.02 22 1 0.05 -0.32 -0.23 -0.02 0.13 -0.44 0.03 -0.10 -0.06 23 1 0.03 -0.17 -0.06 -0.25 -0.05 0.38 0.00 0.12 0.05 31 32 33 A A A Frequencies -- 1095.3107 1111.4539 1158.1950 Red. masses -- 3.1552 1.7231 1.4830 Frc consts -- 2.2303 1.2541 1.1721 IR Inten -- 0.6402 0.6254 6.9889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 2 1 -0.58 -0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 3 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 4 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 5 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 6 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 7 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 8 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 9 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 10 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 11 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 12 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 13 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 14 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 15 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 16 6 -0.02 -0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 17 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 18 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 19 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 20 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 21 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 22 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 23 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 34 35 36 A A A Frequencies -- 1184.5466 1184.7864 1206.2005 Red. masses -- 1.1408 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0012 0.0021 208.2594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.06 0.05 0.05 2 1 0.00 0.03 0.05 0.00 0.00 0.00 -0.31 0.31 0.18 3 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 4 1 0.00 -0.03 0.05 0.00 0.00 -0.01 -0.31 -0.31 0.18 5 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 6 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 -0.08 7 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 0.06 8 1 -0.04 0.00 0.06 0.00 -0.02 0.00 -0.09 0.00 0.09 9 1 0.05 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.03 10 6 -0.02 0.00 0.01 -0.04 0.04 0.05 -0.01 0.01 0.00 11 1 -0.18 0.02 0.37 -0.29 0.05 0.46 0.10 0.00 -0.18 12 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.00 0.01 0.00 13 1 0.17 -0.38 -0.15 0.16 -0.36 -0.14 -0.10 0.23 0.09 14 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 -0.01 0.00 15 1 0.17 0.38 -0.15 -0.16 -0.36 0.15 -0.10 -0.23 0.09 16 6 -0.02 0.00 0.01 0.04 0.04 -0.05 -0.01 -0.01 0.00 17 1 -0.18 -0.02 0.36 0.30 0.05 -0.46 0.10 0.00 -0.18 18 6 0.01 0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 19 1 0.06 0.28 -0.19 0.01 0.06 -0.04 0.02 0.01 -0.02 20 1 -0.02 -0.03 0.05 0.01 0.10 -0.05 -0.07 -0.27 0.20 21 6 0.01 -0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 22 1 0.06 -0.28 -0.19 -0.01 0.06 0.04 0.02 -0.01 -0.02 23 1 -0.02 0.03 0.05 -0.01 0.10 0.05 -0.07 0.27 0.20 37 38 39 A A A Frequencies -- 1208.1204 1236.3024 1298.8955 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9053 1.0632 1.0853 IR Inten -- 0.0165 22.3097 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 2 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 3 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 4 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 5 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 6 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 7 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 8 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 9 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 10 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 11 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 15 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 16 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 17 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 18 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 19 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 20 1 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 21 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 22 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 23 1 0.00 0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 40 41 42 A A A Frequencies -- 1307.2823 1318.7126 1371.3562 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 2 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 3 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 4 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 5 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 6 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 0.03 0.00 9 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 10 6 0.00 0.00 0.00 -0.05 -0.02 0.10 -0.02 0.01 0.03 11 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.17 0.01 -0.28 12 6 0.00 0.00 0.00 0.05 -0.05 -0.05 -0.02 0.04 0.02 13 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 0.11 -0.24 -0.09 14 6 0.00 0.00 0.00 0.05 0.05 -0.05 0.02 0.04 -0.02 15 1 0.01 0.01 0.00 0.09 0.14 -0.09 -0.11 -0.24 0.09 16 6 0.00 0.00 0.00 -0.05 0.02 0.10 0.02 0.01 -0.03 17 1 0.00 0.00 0.00 0.02 0.02 0.02 -0.17 0.01 0.28 18 6 0.00 0.00 0.01 0.01 0.12 -0.08 -0.02 -0.08 0.06 19 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 0.06 0.36 -0.27 20 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 0.08 0.24 -0.18 21 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 0.02 -0.08 -0.06 22 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 -0.06 0.36 0.27 23 1 -0.01 0.05 0.03 -0.07 0.23 0.17 -0.08 0.24 0.18 43 44 45 A A A Frequencies -- 1403.4398 1453.8250 1464.5551 Red. masses -- 1.5892 2.5663 1.3329 Frc consts -- 1.8442 3.1958 1.6844 IR Inten -- 2.7745 81.0561 4.2218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 2 1 0.01 0.00 0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 3 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 4 1 -0.01 0.00 -0.01 0.39 0.15 -0.17 0.10 0.14 -0.05 5 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 6 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 7 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 8 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 9 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 10 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 11 1 -0.21 0.05 0.30 0.04 0.03 -0.27 0.01 0.00 0.00 12 6 0.01 -0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 13 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 14 6 -0.01 -0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 15 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 16 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 17 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 18 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 19 1 0.01 0.24 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 20 1 0.07 0.16 -0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 21 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 22 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 23 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 1482.8128 1521.1439 1540.2815 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0268 1.3327 6.2111 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 2 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 3 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 4 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 5 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 8 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 9 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 10 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 11 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 12 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 13 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 14 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 15 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 16 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 17 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 18 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 19 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 20 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 21 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 22 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 23 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 49 50 51 A A A Frequencies -- 1559.5869 1583.0541 1601.7162 Red. masses -- 2.9913 1.0961 3.6475 Frc consts -- 4.2867 1.6183 5.5134 IR Inten -- 8.0781 7.1272 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 3 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 5 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 6 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 7 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 8 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 9 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 10 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 11 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 12 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 13 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 14 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 15 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 16 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 17 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 18 6 0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 19 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 20 1 -0.28 0.08 0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 21 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 22 1 0.14 -0.07 0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 23 1 -0.28 -0.08 0.22 0.04 0.03 -0.03 0.11 0.07 -0.09 52 53 54 A A A Frequencies -- 3017.4230 3020.9124 3036.3455 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5769 106.7086 72.4726 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 1 0.00 0.00 0.00 0.00 -0.01 0.01 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 0.01 0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.52 0.00 -0.11 0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.19 0.00 0.82 -0.01 0.00 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 0.02 0.02 0.04 19 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 0.19 -0.07 -0.04 20 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 -0.45 -0.21 -0.45 21 6 0.03 -0.02 0.04 0.00 0.00 0.00 0.02 -0.02 0.04 22 1 0.12 0.04 -0.02 0.04 0.01 -0.01 0.19 0.07 -0.04 23 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 -0.45 0.21 -0.45 55 56 57 A A A Frequencies -- 3061.1881 3069.1172 3087.3867 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4808 7.6572 35.9237 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.08 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 8 1 0.84 0.00 0.15 0.00 0.00 0.00 0.05 0.00 0.01 9 1 0.09 0.00 0.50 0.00 0.00 0.00 0.02 0.00 0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 18 6 0.00 0.00 0.00 -0.06 0.02 0.01 0.06 -0.02 0.00 19 1 0.06 -0.02 -0.02 0.62 -0.25 -0.18 -0.60 0.24 0.18 20 1 0.00 0.00 0.00 0.07 0.04 0.08 -0.12 -0.07 -0.14 21 6 0.00 0.00 0.00 0.06 0.02 -0.01 0.06 0.02 0.00 22 1 0.06 0.02 -0.02 -0.62 -0.25 0.18 -0.60 -0.24 0.18 23 1 0.00 0.00 0.00 -0.07 0.04 -0.08 -0.12 0.07 -0.14 58 59 60 A A A Frequencies -- 3153.4876 3159.2482 3171.8824 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9220 5.7963 49.5594 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 11 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 12 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 13 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 14 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 15 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 16 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 17 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 23 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3185.8073 3290.9036 3307.6425 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0986 IR Inten -- 30.7702 0.0857 1.5881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 2 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 3 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.856291782.047011902.38199 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 -0.00002 Z 0.01599 0.00002 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01273 0.94867 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.8 (Joules/Mol) 121.69904 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.32 194.43 248.98 287.88 (Kelvin) 351.42 400.50 531.85 730.66 776.18 853.07 856.99 1017.77 1072.98 1126.40 1168.27 1201.25 1208.83 1231.08 1260.12 1330.58 1364.96 1383.92 1384.81 1448.96 1456.18 1470.77 1515.94 1541.14 1575.91 1599.13 1666.38 1704.30 1704.64 1735.45 1738.21 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.73 2107.17 2133.43 2188.58 2216.12 2243.89 2277.66 2304.51 4341.39 4346.41 4368.62 4404.36 4415.77 4442.06 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159504 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.561 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429753D-73 -73.366781 -168.933257 Total V=0 0.690442D+16 15.839127 36.470938 Vib (Bot) 0.909917D-87 -87.040998 -200.419305 Vib (Bot) 1 0.208384D+01 0.318864 0.734212 Vib (Bot) 2 0.165694D+01 0.219307 0.504972 Vib (Bot) 3 0.150663D+01 0.178007 0.409876 Vib (Bot) 4 0.116340D+01 0.065729 0.151346 Vib (Bot) 5 0.996525D+00 -0.001512 -0.003481 Vib (Bot) 6 0.801234D+00 -0.096240 -0.221602 Vib (Bot) 7 0.691280D+00 -0.160346 -0.369210 Vib (Bot) 8 0.492629D+00 -0.307480 -0.708000 Vib (Bot) 9 0.321381D+00 -0.492980 -1.135128 Vib (Bot) 10 0.293828D+00 -0.531906 -1.224759 Vib (Bot) 11 0.253673D+00 -0.595726 -1.371710 Vib (Bot) 12 0.251812D+00 -0.598923 -1.379072 Vib (V=0) 0.146187D+03 2.164910 4.984890 Vib (V=0) 1 0.264298D+01 0.422095 0.971909 Vib (V=0) 2 0.223074D+01 0.348448 0.802332 Vib (V=0) 3 0.208743D+01 0.319612 0.735934 Vib (V=0) 4 0.176629D+01 0.247063 0.568883 Vib (V=0) 5 0.161493D+01 0.208153 0.479290 Vib (V=0) 6 0.144445D+01 0.159701 0.367725 Vib (V=0) 7 0.135315D+01 0.131347 0.302437 Vib (V=0) 8 0.120191D+01 0.079873 0.183915 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640675D+06 5.806638 13.370277 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005141 0.000000144 -0.000002023 2 1 0.000001460 0.000001165 0.000000491 3 6 -0.000001325 0.000001689 -0.000004027 4 1 0.000001342 0.000000325 0.000001109 5 8 -0.000000654 -0.000006753 0.000002175 6 8 -0.000000223 0.000005570 -0.000003050 7 6 -0.000005744 -0.000001990 0.000002229 8 1 0.000000348 -0.000000264 -0.000000289 9 1 0.000001503 -0.000000450 -0.000000700 10 6 -0.000000474 -0.000000121 0.000002306 11 1 0.000000215 0.000000017 -0.000001856 12 6 0.000001997 0.000000941 -0.000000722 13 1 -0.000000824 -0.000000218 -0.000000438 14 6 -0.000003398 -0.000002588 0.000005303 15 1 -0.000000804 0.000000075 -0.000000570 16 6 0.000004485 0.000002454 -0.000001126 17 1 -0.000001357 0.000000363 -0.000001531 18 6 -0.000000066 -0.000000700 0.000002176 19 1 -0.000000033 0.000001152 -0.000001032 20 1 -0.000000950 0.000000346 0.000001246 21 6 -0.000000919 0.000000227 -0.000001300 22 1 -0.000001148 -0.000000849 0.000001633 23 1 0.000001428 -0.000000534 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006753 RMS 0.000002115 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006048 RMS 0.000000953 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02660 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12618 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41332 0.41742 0.43946 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D10 1 0.56541 0.56534 -0.16959 0.16958 0.14496 D23 D3 D7 R2 D55 1 -0.14495 -0.11839 0.11837 -0.11435 -0.11054 Angle between quadratic step and forces= 78.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007789 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R2 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R3 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R4 4.37576 0.00000 0.00000 0.00014 0.00014 4.37589 R5 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R6 2.63219 0.00000 0.00000 0.00002 0.00002 2.63220 R7 4.37608 0.00000 0.00000 -0.00018 -0.00018 4.37590 R8 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R9 2.69177 0.00001 0.00000 0.00002 0.00002 2.69179 R10 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R11 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R12 4.44165 0.00000 0.00000 -0.00049 -0.00049 4.44116 R13 4.44139 0.00000 0.00000 -0.00023 -0.00023 4.44115 R14 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R15 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R16 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R17 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R18 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.62030 -0.00001 0.00000 -0.00001 -0.00001 2.62029 R21 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R22 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R24 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R25 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R26 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R27 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 A1 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A2 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A3 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A4 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A5 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86429 A6 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A7 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A10 1.99454 0.00000 0.00000 -0.00002 -0.00002 1.99452 A11 1.54414 0.00000 0.00000 0.00000 0.00000 1.54413 A12 1.86555 0.00000 0.00000 0.00002 0.00002 1.86557 A13 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A14 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A15 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A16 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A17 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A18 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A19 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A20 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A21 1.82384 0.00000 0.00000 0.00015 0.00015 1.82398 A22 1.82375 0.00000 0.00000 0.00023 0.00023 1.82398 A23 1.05542 0.00000 0.00000 0.00011 0.00011 1.05553 A24 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A25 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A26 1.63581 0.00000 0.00000 -0.00003 -0.00003 1.63579 A27 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A28 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A29 2.09875 0.00000 0.00000 0.00003 0.00003 2.09878 A30 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A31 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A32 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A33 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A34 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A35 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A36 1.72733 0.00000 0.00000 0.00001 0.00001 1.72734 A37 1.73931 0.00000 0.00000 -0.00007 -0.00007 1.73924 A38 1.63568 0.00000 0.00000 0.00010 0.00010 1.63578 A39 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A40 2.09880 0.00000 0.00000 -0.00003 -0.00003 2.09878 A41 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A42 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A43 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A44 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A45 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A46 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A47 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A48 2.15569 0.00000 0.00000 -0.00002 -0.00002 2.15568 A49 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A50 1.91097 0.00000 0.00000 0.00002 0.00002 1.91100 A51 1.87950 0.00000 0.00000 -0.00003 -0.00003 1.87947 A52 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A53 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A54 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A55 2.15584 0.00000 0.00000 -0.00016 -0.00016 2.15568 D1 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D2 -2.50761 0.00000 0.00000 -0.00003 -0.00003 -2.50764 D3 1.76585 0.00000 0.00000 -0.00007 -0.00007 1.76578 D4 2.50770 0.00000 0.00000 -0.00005 -0.00005 2.50765 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D7 -1.76578 0.00000 0.00000 0.00000 0.00000 -1.76578 D8 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 2.69561 0.00000 0.00000 0.00019 0.00019 2.69580 D11 0.09877 0.00000 0.00000 0.00015 0.00015 0.09893 D12 -1.91016 0.00000 0.00000 0.00015 0.00015 -1.91001 D13 0.87106 0.00000 0.00000 -0.00004 -0.00004 0.87103 D14 -1.25621 0.00000 0.00000 -0.00001 -0.00001 -1.25621 D15 2.90773 0.00000 0.00000 -0.00002 -0.00002 2.90771 D16 3.11379 0.00000 0.00000 -0.00003 -0.00003 3.11376 D17 0.98652 0.00000 0.00000 -0.00001 -0.00001 0.98652 D18 -1.13272 0.00000 0.00000 -0.00002 -0.00002 -1.13274 D19 -1.13512 0.00000 0.00000 -0.00002 -0.00002 -1.13514 D20 3.02080 0.00000 0.00000 0.00001 0.00001 3.02080 D21 0.90155 0.00000 0.00000 0.00000 0.00000 0.90154 D22 -0.09879 0.00000 0.00000 -0.00014 -0.00014 -0.09893 D23 -2.69570 0.00000 0.00000 -0.00010 -0.00010 -2.69580 D24 1.91011 0.00000 0.00000 -0.00010 -0.00010 1.91000 D25 -0.98648 0.00000 0.00000 -0.00003 -0.00003 -0.98652 D26 -3.11374 0.00000 0.00000 -0.00002 -0.00002 -3.11376 D27 1.13278 0.00000 0.00000 -0.00004 -0.00004 1.13274 D28 1.25626 0.00000 0.00000 -0.00004 -0.00004 1.25621 D29 -0.87100 0.00000 0.00000 -0.00003 -0.00003 -0.87103 D30 -2.90767 0.00000 0.00000 -0.00005 -0.00005 -2.90771 D31 -3.02075 0.00000 0.00000 -0.00006 -0.00006 -3.02080 D32 1.13518 0.00000 0.00000 -0.00004 -0.00004 1.13514 D33 -0.90148 0.00000 0.00000 -0.00006 -0.00006 -0.90154 D34 0.15816 0.00000 0.00000 0.00023 0.00023 0.15839 D35 2.24069 0.00000 0.00000 0.00023 0.00023 2.24092 D36 -1.92744 0.00000 0.00000 0.00025 0.00025 -1.92720 D37 -0.15815 0.00000 0.00000 -0.00024 -0.00024 -0.15839 D38 -2.24068 0.00000 0.00000 -0.00024 -0.00024 -2.24092 D39 1.92745 0.00000 0.00000 -0.00025 -0.00025 1.92720 D40 1.57639 0.00000 0.00000 0.00007 0.00007 1.57646 D41 0.48242 0.00000 0.00000 -0.00010 -0.00010 0.48232 D42 -0.48240 0.00000 0.00000 0.00009 0.00009 -0.48232 D43 -1.57637 0.00000 0.00000 -0.00009 -0.00009 -1.57646 D44 -2.59461 0.00000 0.00000 0.00008 0.00008 -2.59452 D45 2.59461 0.00000 0.00000 -0.00009 -0.00009 2.59452 D46 -1.26755 0.00000 0.00000 -0.00022 -0.00022 -1.26777 D47 0.45444 0.00000 0.00000 -0.00001 -0.00001 0.45443 D48 1.26782 0.00000 0.00000 -0.00005 -0.00005 1.26777 D49 -0.45431 0.00000 0.00000 -0.00012 -0.00012 -0.45443 D50 1.75994 0.00000 0.00000 -0.00002 -0.00002 1.75993 D51 -1.13886 0.00000 0.00000 0.00002 0.00002 -1.13883 D52 -0.09756 0.00000 0.00000 0.00002 0.00002 -0.09754 D53 -2.99636 0.00000 0.00000 0.00006 0.00006 -2.99630 D54 -2.78343 0.00000 0.00000 -0.00007 -0.00007 -2.78350 D55 0.60096 0.00000 0.00000 -0.00003 -0.00003 0.60093 D56 -0.95870 0.00000 0.00000 0.00006 0.00006 -0.95864 D57 -2.95588 0.00000 0.00000 0.00007 0.00007 -2.95582 D58 1.22213 0.00000 0.00000 0.00006 0.00006 1.22219 D59 0.83113 0.00000 0.00000 0.00005 0.00005 0.83118 D60 -1.16605 0.00000 0.00000 0.00005 0.00005 -1.16600 D61 3.01196 0.00000 0.00000 0.00004 0.00004 3.01200 D62 -2.75016 0.00000 0.00000 0.00013 0.00013 -2.75004 D63 1.53584 0.00000 0.00000 0.00013 0.00013 1.53597 D64 -0.56933 0.00000 0.00000 0.00012 0.00012 -0.56921 D65 2.90008 0.00000 0.00000 -0.00006 -0.00006 2.90002 D66 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D68 -2.90007 0.00000 0.00000 0.00004 0.00004 -2.90002 D69 1.13878 0.00000 0.00000 0.00006 0.00006 1.13883 D70 2.99632 0.00000 0.00000 -0.00002 -0.00002 2.99630 D71 -0.60086 0.00000 0.00000 -0.00006 -0.00006 -0.60092 D72 -1.76005 0.00000 0.00000 0.00012 0.00012 -1.75993 D73 0.09750 0.00000 0.00000 0.00004 0.00004 0.09754 D74 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D75 -1.22227 0.00000 0.00000 0.00009 0.00009 -1.22219 D76 0.95853 0.00000 0.00000 0.00011 0.00011 0.95864 D77 2.95570 0.00000 0.00000 0.00011 0.00011 2.95582 D78 0.56906 0.00000 0.00000 0.00015 0.00015 0.56921 D79 2.74986 0.00000 0.00000 0.00018 0.00018 2.75003 D80 -1.53615 0.00000 0.00000 0.00018 0.00018 -1.53598 D81 -3.01212 0.00000 0.00000 0.00011 0.00011 -3.01200 D82 -0.83132 0.00000 0.00000 0.00014 0.00014 -0.83118 D83 1.16586 0.00000 0.00000 0.00014 0.00014 1.16600 D84 1.77114 0.00000 0.00000 0.00009 0.00009 1.77124 D85 -2.49235 0.00000 0.00000 0.00011 0.00011 -2.49224 D86 -0.42043 0.00000 0.00000 0.00011 0.00011 -0.42032 D87 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D88 -2.15978 0.00000 0.00000 -0.00021 -0.00021 -2.15999 D89 2.08939 0.00000 0.00000 -0.00021 -0.00021 2.08918 D90 2.16019 0.00000 0.00000 -0.00019 -0.00019 2.15999 D91 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D92 -2.03378 0.00000 0.00000 -0.00023 -0.00023 -2.03401 D93 -2.08898 0.00000 0.00000 -0.00020 -0.00020 -2.08918 D94 2.03425 0.00000 0.00000 -0.00023 -0.00023 2.03401 D95 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D96 -1.77140 0.00000 0.00000 0.00016 0.00016 -1.77124 D97 0.42013 0.00000 0.00000 0.00019 0.00019 0.42031 D98 2.49205 0.00000 0.00000 0.00018 0.00018 2.49223 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000445 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.777477D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0773 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R4 R(1,10) 2.3156 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0773 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,16) 2.3157 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4244 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4244 -DE/DX = 0.0 ! ! R10 R(7,8) 1.098 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R12 R(9,19) 2.3504 -DE/DX = 0.0 ! ! R13 R(9,22) 2.3503 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,18) 1.5151 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0883 -DE/DX = 0.0 ! ! R18 R(12,14) 1.4078 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3866 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0891 -DE/DX = 0.0 ! ! R22 R(16,21) 1.5151 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0955 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0989 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.1111 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.2779 -DE/DX = 0.0 ! ! A3 A(2,1,10) 88.4755 -DE/DX = 0.0 ! ! A4 A(3,1,6) 108.9927 -DE/DX = 0.0 ! ! A5 A(3,1,10) 106.8174 -DE/DX = 0.0 ! ! A6 A(6,1,10) 106.8861 -DE/DX = 0.0 ! ! A7 A(1,3,4) 127.1133 -DE/DX = 0.0 ! ! A8 A(1,3,5) 108.9923 -DE/DX = 0.0 ! ! A9 A(1,3,16) 106.815 -DE/DX = 0.0 ! ! A10 A(4,3,5) 114.2785 -DE/DX = 0.0 ! ! A11 A(4,3,16) 88.4725 -DE/DX = 0.0 ! ! A12 A(5,3,16) 106.8883 -DE/DX = 0.0 ! ! A13 A(3,5,7) 106.8831 -DE/DX = 0.0 ! ! A14 A(1,6,7) 106.8829 -DE/DX = 0.0 ! ! A15 A(5,7,6) 107.3909 -DE/DX = 0.0 ! ! A16 A(5,7,8) 109.7871 -DE/DX = 0.0 ! ! A17 A(5,7,9) 109.8871 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.7875 -DE/DX = 0.0 ! ! A19 A(6,7,9) 109.8871 -DE/DX = 0.0 ! ! A20 A(8,7,9) 110.0597 -DE/DX = 0.0 ! ! A21 A(7,9,19) 104.4981 -DE/DX = 0.0 ! ! A22 A(7,9,22) 104.4932 -DE/DX = 0.0 ! ! A23 A(19,9,22) 60.4713 -DE/DX = 0.0 ! ! A24 A(1,10,11) 99.6511 -DE/DX = 0.0 ! ! A25 A(1,10,12) 98.9719 -DE/DX = 0.0 ! ! A26 A(1,10,18) 93.725 -DE/DX = 0.0 ! ! A27 A(11,10,12) 119.2224 -DE/DX = 0.0 ! ! A28 A(11,10,18) 115.5323 -DE/DX = 0.0 ! ! A29 A(12,10,18) 120.2495 -DE/DX = 0.0 ! ! A30 A(10,12,13) 120.2862 -DE/DX = 0.0 ! ! A31 A(10,12,14) 118.4537 -DE/DX = 0.0 ! ! A32 A(13,12,14) 119.7791 -DE/DX = 0.0 ! ! A33 A(12,14,15) 119.7791 -DE/DX = 0.0 ! ! A34 A(12,14,16) 118.4544 -DE/DX = 0.0 ! ! A35 A(15,14,16) 120.2857 -DE/DX = 0.0 ! ! A36 A(3,16,14) 98.9686 -DE/DX = 0.0 ! ! A37 A(3,16,17) 99.655 -DE/DX = 0.0 ! ! A38 A(3,16,21) 93.7177 -DE/DX = 0.0 ! ! A39 A(14,16,17) 119.2216 -DE/DX = 0.0 ! ! A40 A(14,16,21) 120.2526 -DE/DX = 0.0 ! ! A41 A(17,16,21) 115.533 -DE/DX = 0.0 ! ! A42 A(10,18,19) 109.4932 -DE/DX = 0.0 ! ! A43 A(10,18,20) 107.684 -DE/DX = 0.0 ! ! A44 A(10,18,21) 112.7311 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6696 -DE/DX = 0.0 ! ! A46 A(19,18,21) 111.6643 -DE/DX = 0.0 ! ! A47 A(20,18,21) 109.2792 -DE/DX = 0.0 ! ! A48 A(9,19,18) 123.5121 -DE/DX = 0.0 ! ! A49 A(16,21,18) 112.7301 -DE/DX = 0.0 ! ! A50 A(16,21,22) 109.4907 -DE/DX = 0.0 ! ! A51 A(16,21,23) 107.6873 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.665 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2796 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6688 -DE/DX = 0.0 ! ! A55 A(9,22,21) 123.5203 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0045 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -143.6756 -DE/DX = 0.0 ! ! D3 D(2,1,3,16) 101.1759 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 143.6806 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 0.0006 -DE/DX = 0.0 ! ! D6 D(6,1,3,16) -115.148 -DE/DX = 0.0 ! ! D7 D(10,1,3,4) -101.172 -DE/DX = 0.0 ! ! D8 D(10,1,3,5) 115.148 -DE/DX = 0.0 ! ! D9 D(10,1,3,16) -0.0006 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 154.4471 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) 5.6592 -DE/DX = 0.0 ! ! D12 D(10,1,6,7) -109.4438 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 49.9081 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -71.9753 -DE/DX = 0.0 ! ! D15 D(2,1,10,18) 166.6008 -DE/DX = 0.0 ! ! D16 D(3,1,10,11) 178.4071 -DE/DX = 0.0 ! ! D17 D(3,1,10,12) 56.5237 -DE/DX = 0.0 ! ! D18 D(3,1,10,18) -64.9002 -DE/DX = 0.0 ! ! D19 D(6,1,10,11) -65.0378 -DE/DX = 0.0 ! ! D20 D(6,1,10,12) 173.0788 -DE/DX = 0.0 ! ! D21 D(6,1,10,18) 51.6549 -DE/DX = 0.0 ! ! D22 D(1,3,5,7) -5.6601 -DE/DX = 0.0 ! ! D23 D(4,3,5,7) -154.452 -DE/DX = 0.0 ! ! D24 D(16,3,5,7) 109.4412 -DE/DX = 0.0 ! ! D25 D(1,3,16,14) -56.5214 -DE/DX = 0.0 ! ! D26 D(1,3,16,17) -178.4041 -DE/DX = 0.0 ! ! D27 D(1,3,16,21) 64.9034 -DE/DX = 0.0 ! ! D28 D(4,3,16,14) 71.9782 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -49.9045 -DE/DX = 0.0 ! ! D30 D(4,3,16,21) -166.597 -DE/DX = 0.0 ! ! D31 D(5,3,16,14) -173.076 -DE/DX = 0.0 ! ! D32 D(5,3,16,17) 65.0413 -DE/DX = 0.0 ! ! D33 D(5,3,16,21) -51.6512 -DE/DX = 0.0 ! ! D34 D(3,5,7,6) 9.0618 -DE/DX = 0.0 ! ! D35 D(3,5,7,8) 128.3821 -DE/DX = 0.0 ! ! D36 D(3,5,7,9) -110.4344 -DE/DX = 0.0 ! ! D37 D(1,6,7,5) -9.0615 -DE/DX = 0.0 ! ! D38 D(1,6,7,8) -128.3814 -DE/DX = 0.0 ! ! D39 D(1,6,7,9) 110.4349 -DE/DX = 0.0 ! ! D40 D(5,7,9,19) 90.3204 -DE/DX = 0.0 ! ! D41 D(5,7,9,22) 27.6405 -DE/DX = 0.0 ! ! D42 D(6,7,9,19) -27.6397 -DE/DX = 0.0 ! ! D43 D(6,7,9,22) -90.3196 -DE/DX = 0.0 ! ! D44 D(8,7,9,19) -148.66 -DE/DX = 0.0 ! ! D45 D(8,7,9,22) 148.6602 -DE/DX = 0.0 ! ! D46 D(7,9,19,18) -72.6252 -DE/DX = 0.0 ! ! D47 D(22,9,19,18) 26.0374 -DE/DX = 0.0 ! ! D48 D(7,9,22,21) 72.6409 -DE/DX = 0.0 ! ! D49 D(19,9,22,21) -26.03 -DE/DX = 0.0 ! ! D50 D(1,10,12,13) 100.8373 -DE/DX = 0.0 ! ! D51 D(1,10,12,14) -65.2517 -DE/DX = 0.0 ! ! D52 D(11,10,12,13) -5.5897 -DE/DX = 0.0 ! ! D53 D(11,10,12,14) -171.6786 -DE/DX = 0.0 ! ! D54 D(18,10,12,13) -159.4788 -DE/DX = 0.0 ! ! D55 D(18,10,12,14) 34.4323 -DE/DX = 0.0 ! ! D56 D(1,10,18,19) -54.9293 -DE/DX = 0.0 ! ! D57 D(1,10,18,20) -169.3595 -DE/DX = 0.0 ! ! D58 D(1,10,18,21) 70.023 -DE/DX = 0.0 ! ! D59 D(11,10,18,19) 47.6203 -DE/DX = 0.0 ! ! D60 D(11,10,18,20) -66.81 -DE/DX = 0.0 ! ! D61 D(11,10,18,21) 172.5726 -DE/DX = 0.0 ! ! D62 D(12,10,18,19) -157.5726 -DE/DX = 0.0 ! ! D63 D(12,10,18,20) 87.9971 -DE/DX = 0.0 ! ! D64 D(12,10,18,21) -32.6203 -DE/DX = 0.0 ! ! D65 D(10,12,14,15) 166.1623 -DE/DX = 0.0 ! ! D66 D(10,12,14,16) -0.0003 -DE/DX = 0.0 ! ! D67 D(13,12,14,15) 0.0009 -DE/DX = 0.0 ! ! D68 D(13,12,14,16) -166.1617 -DE/DX = 0.0 ! ! D69 D(12,14,16,3) 65.247 -DE/DX = 0.0 ! ! D70 D(12,14,16,17) 171.6764 -DE/DX = 0.0 ! ! D71 D(12,14,16,21) -34.427 -DE/DX = 0.0 ! ! D72 D(15,14,16,3) -100.8433 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) 5.5861 -DE/DX = 0.0 ! ! D74 D(15,14,16,21) 159.4827 -DE/DX = 0.0 ! ! D75 D(3,16,21,18) -70.0312 -DE/DX = 0.0 ! ! D76 D(3,16,21,22) 54.9195 -DE/DX = 0.0 ! ! D77 D(3,16,21,23) 169.3492 -DE/DX = 0.0 ! ! D78 D(14,16,21,18) 32.6045 -DE/DX = 0.0 ! ! D79 D(14,16,21,22) 157.5551 -DE/DX = 0.0 ! ! D80 D(14,16,21,23) -88.0152 -DE/DX = 0.0 ! ! D81 D(17,16,21,18) -172.5816 -DE/DX = 0.0 ! ! D82 D(17,16,21,22) -47.6309 -DE/DX = 0.0 ! ! D83 D(17,16,21,23) 66.7988 -DE/DX = 0.0 ! ! D84 D(10,18,19,9) 101.4791 -DE/DX = 0.0 ! ! D85 D(20,18,19,9) -142.801 -DE/DX = 0.0 ! ! D86 D(21,18,19,9) -24.0889 -DE/DX = 0.0 ! ! D87 D(10,18,21,16) 0.0099 -DE/DX = 0.0 ! ! D88 D(10,18,21,22) -123.7464 -DE/DX = 0.0 ! ! D89 D(10,18,21,23) 119.7135 -DE/DX = 0.0 ! ! D90 D(19,18,21,16) 123.7696 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 0.0133 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -116.5268 -DE/DX = 0.0 ! ! D93 D(20,18,21,16) -119.69 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 116.5537 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) 0.0136 -DE/DX = 0.0 ! ! D96 D(16,21,22,9) -101.494 -DE/DX = 0.0 ! ! D97 D(18,21,22,9) 24.0715 -DE/DX = 0.0 ! ! D98 D(23,21,22,9) 142.7838 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d)|C9H12O2|CN1314|08- Feb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.7400987935,0.6951946598,-0.9 976195914|H,-0.4604403863,1.3459845456,-1.8092696508|C,-0.7396431382,- 0.6940228222,-0.9988393734|H,-0.459502338,-1.3432346918,-1.8115861098| O,-1.8227987788,-1.1483408925,-0.250161064|O,-1.8235473558,1.147498383 7,-0.2481326414|C,-2.4315350546,-0.0011294451,0.3349520889|H,-3.508279 6864,-0.001294335,0.1199496951|H,-2.2640708963,-0.0020320864,1.4207809 013|C,1.1755731581,1.3647867231,0.1175598057|H,1.0728958794,2.44500077 02,0.0244515735|C,2.1181185676,0.7051687164,-0.656502851|H,2.683467853 8,1.2465439624,-1.4126034321|C,2.1186677923,-0.7025864784,-0.657700046 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FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 13 minutes 0.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 17:43:59 2017.