Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 25272. 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. 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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-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2 \Exo\hnt14_exotsB3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.36181 -0.0013 0.35844 C -0.62793 -0.69883 -0.99742 C -0.6282 0.70206 -0.99482 H -2.22024 -0.00282 1.44684 H -0.3668 -1.41382 -1.75421 H -0.36817 1.41942 -1.74988 H -3.40336 -0.00134 0.01025 O -1.69781 1.16491 -0.19685 O -1.69654 -1.16518 -0.20041 C 2.02445 -0.70017 -0.70394 C 1.09618 -1.35477 0.09834 C 1.09242 1.35489 0.10393 C 2.02276 0.70612 -0.70093 H 2.61972 -1.24296 -1.4313 H 2.61678 1.25355 -1.42579 C 0.70372 -0.77378 1.43274 H -0.28761 -1.16538 1.73765 H 1.42201 -1.14656 2.19263 C 0.70208 0.76716 1.4361 H -0.28979 1.15522 1.74369 H 1.42025 1.13813 2.197 H 0.93208 2.42885 0.01364 H 0.93795 -2.42854 0.00293 Add virtual bond connecting atoms C11 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C12 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H17 and H4 Dist= 4.30D+00. Add virtual bond connecting atoms H20 and H4 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4523 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4123 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.1456 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0735 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4125 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.1434 calculate D2E/DX2 analytically ! ! R12 R(4,17) 2.274 calculate D2E/DX2 analytically ! ! R13 R(4,20) 2.2706 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3906 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.4063 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0854 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.5074 calculate D2E/DX2 analytically ! ! R18 R(11,23) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3908 calculate D2E/DX2 analytically ! ! R20 R(12,19) 1.5075 calculate D2E/DX2 analytically ! ! R21 R(12,22) 1.0896 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.0853 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.5409 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.1086 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.8953 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7404 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.746 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.2048 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.2038 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6746 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.872 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2086 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 107.7538 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.2232 calculate D2E/DX2 analytically ! ! A11 A(5,2,11) 87.7618 calculate D2E/DX2 analytically ! ! A12 A(9,2,11) 102.6417 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8287 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2014 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.781 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.2124 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 87.8553 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 102.6205 calculate D2E/DX2 analytically ! ! A19 A(1,4,17) 103.7176 calculate D2E/DX2 analytically ! ! A20 A(1,4,20) 103.8037 calculate D2E/DX2 analytically ! ! A21 A(17,4,20) 61.4103 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.4025 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.4041 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 117.9486 calculate D2E/DX2 analytically ! ! A25 A(11,10,14) 121.1524 calculate D2E/DX2 analytically ! ! A26 A(13,10,14) 120.1455 calculate D2E/DX2 analytically ! ! A27 A(2,11,10) 95.6155 calculate D2E/DX2 analytically ! ! A28 A(2,11,16) 97.1836 calculate D2E/DX2 analytically ! ! A29 A(2,11,23) 98.0406 calculate D2E/DX2 analytically ! ! A30 A(10,11,16) 120.2041 calculate D2E/DX2 analytically ! ! A31 A(10,11,23) 120.6852 calculate D2E/DX2 analytically ! ! A32 A(16,11,23) 114.8066 calculate D2E/DX2 analytically ! ! A33 A(3,12,13) 95.6387 calculate D2E/DX2 analytically ! ! A34 A(3,12,19) 97.2617 calculate D2E/DX2 analytically ! ! A35 A(3,12,22) 98.025 calculate D2E/DX2 analytically ! ! A36 A(13,12,19) 120.1825 calculate D2E/DX2 analytically ! ! A37 A(13,12,22) 120.6811 calculate D2E/DX2 analytically ! ! A38 A(19,12,22) 114.7973 calculate D2E/DX2 analytically ! ! A39 A(10,13,12) 117.9389 calculate D2E/DX2 analytically ! ! A40 A(10,13,15) 120.1517 calculate D2E/DX2 analytically ! ! A41 A(12,13,15) 121.1537 calculate D2E/DX2 analytically ! ! A42 A(11,16,17) 109.8856 calculate D2E/DX2 analytically ! ! A43 A(11,16,18) 107.943 calculate D2E/DX2 analytically ! ! A44 A(11,16,19) 112.8075 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 105.766 calculate D2E/DX2 analytically ! ! A46 A(17,16,19) 110.5898 calculate D2E/DX2 analytically ! ! A47 A(18,16,19) 109.5721 calculate D2E/DX2 analytically ! ! A48 A(4,17,16) 122.97 calculate D2E/DX2 analytically ! ! A49 A(12,19,16) 112.8098 calculate D2E/DX2 analytically ! ! A50 A(12,19,20) 109.9006 calculate D2E/DX2 analytically ! ! A51 A(12,19,21) 107.9338 calculate D2E/DX2 analytically ! ! A52 A(16,19,20) 110.5848 calculate D2E/DX2 analytically ! ! A53 A(16,19,21) 109.5713 calculate D2E/DX2 analytically ! ! A54 A(20,19,21) 105.7632 calculate D2E/DX2 analytically ! ! A55 A(4,20,19) 123.0838 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,17) 148.23 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,20) -148.3381 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,17) -89.6678 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,20) -26.236 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,17) 26.1247 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,20) 89.5566 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 113.8938 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -119.447 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -3.228 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -113.9182 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 119.4195 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 3.1999 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0769 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 145.7551 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,12) -103.4725 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -145.7256 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.0474 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,12) 110.725 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,6) 103.4873 calculate D2E/DX2 analytically ! ! D20 D(11,2,3,8) -110.8345 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,12) -0.0621 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -1.9939 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -155.3161 calculate D2E/DX2 analytically ! ! D24 D(11,2,9,1) 112.1527 calculate D2E/DX2 analytically ! ! D25 D(3,2,11,10) -58.2067 calculate D2E/DX2 analytically ! ! D26 D(3,2,11,16) 63.2531 calculate D2E/DX2 analytically ! ! D27 D(3,2,11,23) 179.6687 calculate D2E/DX2 analytically ! ! D28 D(5,2,11,10) 75.3338 calculate D2E/DX2 analytically ! ! D29 D(5,2,11,16) -163.2064 calculate D2E/DX2 analytically ! ! D30 D(5,2,11,23) -46.7908 calculate D2E/DX2 analytically ! ! D31 D(9,2,11,10) -173.4115 calculate D2E/DX2 analytically ! ! D32 D(9,2,11,16) -51.9518 calculate D2E/DX2 analytically ! ! D33 D(9,2,11,23) 64.4638 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 2.0692 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 155.2821 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,1) -112.0949 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,13) 58.3182 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,19) -63.1394 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,22) -179.5593 calculate D2E/DX2 analytically ! ! D40 D(6,3,12,13) -75.2204 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,19) 163.3221 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,22) 46.9021 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,13) 173.516 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,19) 52.0584 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,22) -64.3615 calculate D2E/DX2 analytically ! ! D46 D(1,4,17,16) 69.3866 calculate D2E/DX2 analytically ! ! D47 D(20,4,17,16) -29.0478 calculate D2E/DX2 analytically ! ! D48 D(1,4,20,19) -69.1581 calculate D2E/DX2 analytically ! ! D49 D(17,4,20,19) 29.1327 calculate D2E/DX2 analytically ! ! D50 D(13,10,11,2) 66.4362 calculate D2E/DX2 analytically ! ! D51 D(13,10,11,16) -35.2543 calculate D2E/DX2 analytically ! ! D52 D(13,10,11,23) 169.2497 calculate D2E/DX2 analytically ! ! D53 D(14,10,11,2) -103.6324 calculate D2E/DX2 analytically ! ! D54 D(14,10,11,16) 154.6771 calculate D2E/DX2 analytically ! ! D55 D(14,10,11,23) -0.8188 calculate D2E/DX2 analytically ! ! D56 D(11,10,13,12) -0.0232 calculate D2E/DX2 analytically ! ! D57 D(11,10,13,15) -170.1814 calculate D2E/DX2 analytically ! ! D58 D(14,10,13,12) 170.1492 calculate D2E/DX2 analytically ! ! D59 D(14,10,13,15) -0.0089 calculate D2E/DX2 analytically ! ! D60 D(2,11,16,17) 56.671 calculate D2E/DX2 analytically ! ! D61 D(2,11,16,18) 171.5585 calculate D2E/DX2 analytically ! ! D62 D(2,11,16,19) -67.2327 calculate D2E/DX2 analytically ! ! D63 D(10,11,16,17) 157.4772 calculate D2E/DX2 analytically ! ! D64 D(10,11,16,18) -87.6353 calculate D2E/DX2 analytically ! ! D65 D(10,11,16,19) 33.5734 calculate D2E/DX2 analytically ! ! D66 D(23,11,16,17) -45.6605 calculate D2E/DX2 analytically ! ! D67 D(23,11,16,18) 69.227 calculate D2E/DX2 analytically ! ! D68 D(23,11,16,19) -169.5642 calculate D2E/DX2 analytically ! ! D69 D(3,12,13,10) -66.4868 calculate D2E/DX2 analytically ! ! D70 D(3,12,13,15) 103.5678 calculate D2E/DX2 analytically ! ! D71 D(19,12,13,10) 35.3052 calculate D2E/DX2 analytically ! ! D72 D(19,12,13,15) -154.6402 calculate D2E/DX2 analytically ! ! D73 D(22,12,13,10) -169.2956 calculate D2E/DX2 analytically ! ! D74 D(22,12,13,15) 0.759 calculate D2E/DX2 analytically ! ! D75 D(3,12,19,16) 67.2335 calculate D2E/DX2 analytically ! ! D76 D(3,12,19,20) -56.6766 calculate D2E/DX2 analytically ! ! D77 D(3,12,19,21) -171.5636 calculate D2E/DX2 analytically ! ! D78 D(13,12,19,16) -33.6431 calculate D2E/DX2 analytically ! ! D79 D(13,12,19,20) -157.5532 calculate D2E/DX2 analytically ! ! D80 D(13,12,19,21) 87.5598 calculate D2E/DX2 analytically ! ! D81 D(22,12,19,16) 169.5845 calculate D2E/DX2 analytically ! ! D82 D(22,12,19,20) 45.6743 calculate D2E/DX2 analytically ! ! D83 D(22,12,19,21) -69.2127 calculate D2E/DX2 analytically ! ! D84 D(11,16,17,4) -98.7493 calculate D2E/DX2 analytically ! ! D85 D(18,16,17,4) 144.9851 calculate D2E/DX2 analytically ! ! D86 D(19,16,17,4) 26.4364 calculate D2E/DX2 analytically ! ! D87 D(11,16,19,12) 0.0387 calculate D2E/DX2 analytically ! ! D88 D(11,16,19,20) 123.5707 calculate D2E/DX2 analytically ! ! D89 D(11,16,19,21) -120.2292 calculate D2E/DX2 analytically ! ! D90 D(17,16,19,12) -123.476 calculate D2E/DX2 analytically ! ! D91 D(17,16,19,20) 0.0561 calculate D2E/DX2 analytically ! ! D92 D(17,16,19,21) 116.2562 calculate D2E/DX2 analytically ! ! D93 D(18,16,19,12) 120.3172 calculate D2E/DX2 analytically ! ! D94 D(18,16,19,20) -116.1507 calculate D2E/DX2 analytically ! ! D95 D(18,16,19,21) 0.0494 calculate D2E/DX2 analytically ! ! D96 D(12,19,20,4) 98.5878 calculate D2E/DX2 analytically ! ! D97 D(16,19,20,4) -26.608 calculate D2E/DX2 analytically ! ! D98 D(21,19,20,4) -145.1515 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361810 -0.001304 0.358436 2 6 0 -0.627928 -0.698826 -0.997415 3 6 0 -0.628202 0.702061 -0.994815 4 1 0 -2.220242 -0.002816 1.446842 5 1 0 -0.366802 -1.413815 -1.754208 6 1 0 -0.368170 1.419420 -1.749880 7 1 0 -3.403359 -0.001343 0.010252 8 8 0 -1.697810 1.164914 -0.196852 9 8 0 -1.696535 -1.165176 -0.200411 10 6 0 2.024451 -0.700170 -0.703944 11 6 0 1.096178 -1.354769 0.098338 12 6 0 1.092415 1.354894 0.103932 13 6 0 2.022759 0.706122 -0.700925 14 1 0 2.619717 -1.242961 -1.431302 15 1 0 2.616775 1.253549 -1.425787 16 6 0 0.703716 -0.773782 1.432737 17 1 0 -0.287605 -1.165376 1.737647 18 1 0 1.422013 -1.146558 2.192626 19 6 0 0.702078 0.767163 1.436101 20 1 0 -0.289787 1.155215 1.743689 21 1 0 1.420249 1.138134 2.197004 22 1 0 0.932084 2.428849 0.013639 23 1 0 0.937952 -2.428543 0.002926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308943 0.000000 3 C 2.308984 1.400889 0.000000 4 H 1.097575 2.999048 2.998855 0.000000 5 H 3.230868 1.073374 2.263170 3.958899 0.000000 6 H 3.230798 2.262884 1.073473 3.958782 2.833239 7 H 1.098206 3.033957 3.034210 1.861064 3.785376 8 O 1.452345 2.293267 1.412459 2.082849 3.293446 9 O 1.452411 1.412310 2.293248 2.082977 2.060169 10 C 4.566875 2.668565 3.014536 4.809324 2.707478 11 C 3.722526 2.145572 2.898106 3.826863 2.361297 12 C 3.719639 2.896603 2.143352 3.823674 3.639746 13 C 4.565867 3.014619 2.667205 4.808176 3.363561 14 H 5.436956 3.321376 3.810854 5.766010 3.008780 15 H 5.435478 3.810954 3.319601 5.764303 4.015523 16 C 3.338906 2.772099 3.137695 3.023924 3.422319 17 H 2.749475 2.795363 3.327112 2.274027 3.501578 18 H 4.358116 3.818257 4.216699 3.889776 4.341519 19 C 3.337561 3.136884 2.771865 3.022075 4.009644 20 H 2.747679 3.326478 2.796297 2.270641 4.340637 21 H 4.356905 4.215894 3.817593 3.888147 5.031707 22 H 4.107830 3.638436 2.536389 4.231338 4.424755 23 H 4.111728 2.538618 3.639919 4.235945 2.412380 6 7 8 9 10 6 H 0.000000 7 H 3.785367 0.000000 8 O 2.060246 2.076522 0.000000 9 O 3.293257 2.076568 2.330093 0.000000 10 C 3.363225 5.519018 4.194152 3.783585 0.000000 11 C 3.640927 4.699506 3.773898 2.815039 1.390628 12 C 2.360951 4.696822 2.812813 3.771156 2.396798 13 C 2.706592 5.518065 3.782488 4.193497 1.406296 14 H 4.014627 6.316418 5.095367 4.489006 1.085363 15 H 3.007066 6.314980 4.487068 5.094744 2.165392 16 C 4.011001 4.414543 3.490190 2.929431 2.512999 17 H 4.341717 3.747905 3.340841 2.396070 3.394611 18 H 5.033125 5.418347 4.559145 3.930943 2.992041 19 C 3.423645 4.413418 2.929881 3.487900 2.912306 20 H 3.504422 3.746567 2.397566 3.338065 3.845654 21 H 4.342287 5.417332 3.931101 4.557102 3.487108 22 H 2.412386 4.970102 2.925437 4.457855 3.391010 23 H 4.425506 4.973765 4.460951 2.928816 2.160421 11 12 13 14 15 11 C 0.000000 12 C 2.709671 0.000000 13 C 2.396799 1.390770 0.000000 14 H 2.161821 3.382077 2.165348 0.000000 15 H 3.382084 2.161940 1.085337 2.496518 0.000000 16 C 1.507380 2.539305 2.912474 3.477630 3.992621 17 H 2.153615 3.305335 3.845376 4.301253 4.928888 18 H 2.129686 3.275445 3.487973 3.817937 4.503430 19 C 2.539197 1.507470 2.512927 3.992485 3.477505 20 H 3.305767 2.153870 3.394951 4.929202 4.301552 21 H 3.274750 2.129650 2.991261 4.502548 3.817016 22 H 3.788122 1.089605 2.160547 4.291637 2.508279 23 H 1.089555 3.787936 3.390920 2.508176 4.291558 16 17 18 19 20 16 C 0.000000 17 H 1.108618 0.000000 18 H 1.110110 1.769224 0.000000 19 C 1.540950 2.192056 2.180129 0.000000 20 H 2.191978 2.320600 2.903440 1.108599 0.000000 21 H 2.180125 2.904123 2.284697 1.110118 1.769183 22 H 3.510390 4.168729 4.215632 2.199432 2.471474 23 H 2.199423 2.471202 2.583135 3.510294 4.169043 21 22 23 21 H 0.000000 22 H 2.582892 0.000000 23 H 4.215184 4.857407 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361810 -0.001304 0.358436 2 6 0 -0.627928 -0.698826 -0.997415 3 6 0 -0.628202 0.702061 -0.994815 4 1 0 -2.220242 -0.002816 1.446842 5 1 0 -0.366802 -1.413815 -1.754208 6 1 0 -0.368170 1.419420 -1.749880 7 1 0 -3.403359 -0.001343 0.010252 8 8 0 -1.697810 1.164914 -0.196852 9 8 0 -1.696535 -1.165176 -0.200411 10 6 0 2.024451 -0.700170 -0.703944 11 6 0 1.096178 -1.354769 0.098338 12 6 0 1.092415 1.354894 0.103932 13 6 0 2.022759 0.706122 -0.700925 14 1 0 2.619717 -1.242961 -1.431302 15 1 0 2.616775 1.253549 -1.425787 16 6 0 0.703716 -0.773782 1.432737 17 1 0 -0.287605 -1.165376 1.737647 18 1 0 1.422013 -1.146558 2.192626 19 6 0 0.702078 0.767163 1.436101 20 1 0 -0.289787 1.155215 1.743689 21 1 0 1.420249 1.138134 2.197004 22 1 0 0.932084 2.428849 0.013639 23 1 0 0.937952 -2.428543 0.002926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001648 1.0977984 1.0231271 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.463174239410 -0.002463712605 0.677345553531 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.463174239410 -0.002463712605 0.677345553531 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.463174239410 -0.002463712605 0.677345553531 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.463174239410 -0.002463712605 0.677345553531 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.186612209822 -1.320589505764 -1.884841513468 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.186612209822 -1.320589505764 -1.884841513468 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.186612209822 -1.320589505764 -1.884841513468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.186612209822 -1.320589505764 -1.884841513468 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.187129799666 1.326703267394 -1.879928225523 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.187129799666 1.326703267394 -1.879928225523 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.187129799666 1.326703267394 -1.879928225523 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.187129799666 1.326703267394 -1.879928225523 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.195649490441 -0.005320998235 2.734134814920 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.195649490441 -0.005320998235 2.734134814920 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.693155683230 -2.671722940159 -3.314973022753 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.693155683230 -2.671722940159 -3.314973022753 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.695740433965 2.682315280138 -3.306794288050 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.695740433965 2.682315280138 -3.306794288050 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.431416603397 -0.002537266856 0.019373149678 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.431416603397 -0.002537266856 0.019373149678 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.208395924743 2.201368826154 -0.371996691347 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.208395924743 2.201368826154 -0.371996691347 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.208395924743 2.201368826154 -0.371996691347 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.208395924743 2.201368826154 -0.371996691347 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.205986848460 -2.201863138999 -0.378722226654 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.205986848460 -2.201863138999 -0.378722226654 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.205986848460 -2.201863138999 -0.378722226654 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.205986848460 -2.201863138999 -0.378722226654 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.825657700608 -1.323129667111 -1.330261695524 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 3.825657700608 -1.323129667111 -1.330261695524 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 3.825657700608 -1.323129667111 -1.330261695524 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.825657700608 -1.323129667111 -1.330261695524 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 2.071475862883 -2.560142374682 0.185831565820 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 C11 Shell 34 SP 3 bf 100 - 103 2.071475862883 -2.560142374682 0.185831565820 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 C11 Shell 35 SP 1 bf 104 - 107 2.071475862883 -2.560142374682 0.185831565820 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 2.071475862883 -2.560142374682 0.185831565820 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 2.064365200849 2.560378608256 0.196402693807 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 38 SP 3 bf 115 - 118 2.064365200849 2.560378608256 0.196402693807 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 39 SP 1 bf 119 - 122 2.064365200849 2.560378608256 0.196402693807 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 2.064365200849 2.560378608256 0.196402693807 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 3.822460479861 1.334377075992 -1.324556612329 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 C13 Shell 42 SP 3 bf 130 - 133 3.822460479861 1.334377075992 -1.324556612329 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 C13 Shell 43 SP 1 bf 134 - 137 3.822460479861 1.334377075992 -1.324556612329 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 3.822460479861 1.334377075992 -1.324556612329 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 4.950547341226 -2.348856087415 -2.704769116088 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 4.950547341226 -2.348856087415 -2.704769116088 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 4.944988114659 2.368864101005 -2.694347276465 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 4.944988114659 2.368864101005 -2.694347276465 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 1.329830246239 -1.462236003252 2.707480227816 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 50 SP 3 bf 149 - 152 1.329830246239 -1.462236003252 2.707480227816 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 51 SP 1 bf 153 - 156 1.329830246239 -1.462236003252 2.707480227816 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 1.329830246239 -1.462236003252 2.707480227816 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 -0.543495008081 -2.202241280462 3.283676622994 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 -0.543495008081 -2.202241280462 3.283676622994 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 2.687214806392 -2.166680652210 4.143462329208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 2.687214806392 -2.166680652210 4.143462329208 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 1.326735089457 1.449728032815 2.713837266527 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 1.326735089457 1.449728032815 2.713837266527 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 1.326735089457 1.449728032815 2.713837266527 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 1.326735089457 1.449728032815 2.713837266527 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.547618067290 2.183040176281 3.295094348289 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.547618067290 2.183040176281 3.295094348289 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.683881647707 2.150761526031 4.151735550218 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.683881647707 2.150761526031 4.151735550218 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 1.761383669818 4.589859459630 0.025773652090 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 1.761383669818 4.589859459630 0.025773652090 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 1.772471906225 -4.589281141257 0.005529016029 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 1.772471906225 -4.589281141257 0.005529016029 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 660.4927793344 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) = -500.481851565 A.U. after 15 cycles NFock= 15 Conv=0.53D-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= 1.56D-01 2.25D-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= 3.25D-02 4.28D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-06 2.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-09 1.06D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.91D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17048 -19.17042 -10.29327 -10.24125 -10.24072 Alpha occ. eigenvalues -- -10.18821 -10.18816 -10.18049 -10.18029 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08808 -0.99940 -0.83507 -0.76055 Alpha occ. eigenvalues -- -0.73413 -0.73230 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51144 -0.49356 -0.47094 Alpha occ. eigenvalues -- -0.44316 -0.44295 -0.43501 -0.40647 -0.39955 Alpha occ. eigenvalues -- -0.38838 -0.38587 -0.37219 -0.35577 -0.34717 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31362 -0.27945 -0.20258 Alpha occ. eigenvalues -- -0.18389 Alpha virt. eigenvalues -- 0.00073 0.01774 0.08054 0.10704 0.11392 Alpha virt. eigenvalues -- 0.12102 0.12599 0.13279 0.14450 0.14639 Alpha virt. eigenvalues -- 0.16444 0.16839 0.17585 0.19158 0.19228 Alpha virt. eigenvalues -- 0.20309 0.22868 0.23541 0.24294 0.25299 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32787 0.35848 0.43751 Alpha virt. eigenvalues -- 0.47156 0.47596 0.49322 0.51334 0.52271 Alpha virt. eigenvalues -- 0.54233 0.54443 0.55282 0.56181 0.57469 Alpha virt. eigenvalues -- 0.60548 0.61900 0.63681 0.64626 0.67782 Alpha virt. eigenvalues -- 0.68831 0.70862 0.72260 0.74506 0.77132 Alpha virt. eigenvalues -- 0.77856 0.80107 0.80768 0.81611 0.83408 Alpha virt. eigenvalues -- 0.85083 0.85165 0.85701 0.88177 0.88270 Alpha virt. eigenvalues -- 0.88866 0.89396 0.89600 0.91393 0.92472 Alpha virt. eigenvalues -- 0.94193 0.95261 1.00792 1.01492 1.02677 Alpha virt. eigenvalues -- 1.03797 1.09768 1.09871 1.12964 1.18748 Alpha virt. eigenvalues -- 1.18863 1.22329 1.23673 1.28181 1.29238 Alpha virt. eigenvalues -- 1.37847 1.37951 1.42835 1.44434 1.45115 Alpha virt. eigenvalues -- 1.48259 1.50274 1.51876 1.53109 1.62200 Alpha virt. eigenvalues -- 1.64708 1.66566 1.71374 1.73663 1.77210 Alpha virt. eigenvalues -- 1.77557 1.79561 1.85593 1.86290 1.89946 Alpha virt. eigenvalues -- 1.91561 1.93139 1.96923 1.98780 1.99394 Alpha virt. eigenvalues -- 2.00517 2.02757 2.03246 2.05752 2.10424 Alpha virt. eigenvalues -- 2.12856 2.15874 2.16388 2.21792 2.24001 Alpha virt. eigenvalues -- 2.25824 2.27013 2.30446 2.31422 2.32070 Alpha virt. eigenvalues -- 2.38551 2.40989 2.41151 2.44509 2.45765 Alpha virt. eigenvalues -- 2.48409 2.52554 2.54756 2.59565 2.62922 Alpha virt. eigenvalues -- 2.67330 2.69126 2.69853 2.70415 2.73703 Alpha virt. eigenvalues -- 2.75657 2.83402 2.84922 2.85992 2.94541 Alpha virt. eigenvalues -- 3.11856 3.14245 4.01458 4.14545 4.14963 Alpha virt. eigenvalues -- 4.25179 4.27629 4.37380 4.41236 4.46791 Alpha virt. eigenvalues -- 4.51206 4.67803 4.94088 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17048 -19.17042 -10.29327 -10.24125 -10.24072 1 1 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 2 2S 0.00018 0.00019 0.04855 -0.00060 -0.00002 3 2PX 0.00012 0.00012 0.00077 0.00006 0.00000 4 2PY -0.00028 0.00027 0.00000 -0.00001 0.00013 5 2PZ -0.00012 -0.00012 -0.00052 -0.00005 0.00000 6 3S -0.00191 -0.00202 -0.01409 0.00255 0.00010 7 3PX -0.00034 -0.00036 -0.00090 0.00117 0.00005 8 3PY 0.00076 -0.00072 0.00000 0.00000 0.00010 9 3PZ 0.00032 0.00034 0.00027 -0.00089 -0.00004 10 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 11 4YY 0.00030 0.00032 -0.00878 -0.00001 0.00000 12 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 13 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 14 4XZ -0.00008 -0.00008 0.00003 -0.00022 -0.00001 15 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 16 2 C 1S 0.00001 0.00000 -0.00013 0.67331 0.73008 17 2S 0.00025 0.00008 -0.00042 0.03323 0.03729 18 2PX -0.00025 0.00003 -0.00001 -0.00032 -0.00028 19 2PY -0.00015 -0.00002 -0.00013 -0.00019 0.00016 20 2PZ 0.00019 -0.00001 0.00001 0.00056 0.00074 21 3S -0.00216 0.00010 0.00097 -0.00704 -0.02231 22 3PX 0.00099 -0.00035 -0.00065 -0.00013 0.00052 23 3PY 0.00072 0.00003 0.00051 0.00089 -0.00568 24 3PZ -0.00084 0.00034 0.00075 -0.00094 -0.00439 25 4XX 0.00014 -0.00003 0.00006 -0.00611 -0.00632 26 4YY 0.00010 -0.00009 -0.00004 -0.00615 -0.00597 27 4ZZ 0.00007 -0.00003 -0.00005 -0.00607 -0.00621 28 4XY 0.00009 0.00002 -0.00004 0.00008 -0.00005 29 4XZ -0.00009 0.00002 -0.00016 -0.00016 -0.00013 30 4YZ -0.00008 -0.00003 0.00000 0.00011 0.00003 31 3 C 1S 0.00000 0.00001 -0.00014 0.72972 -0.67371 32 2S 0.00007 0.00026 -0.00042 0.03612 -0.03450 33 2PX 0.00005 -0.00025 -0.00001 -0.00034 0.00026 34 2PY 0.00001 0.00015 0.00013 0.00017 0.00018 35 2PZ -0.00002 0.00019 0.00001 0.00062 -0.00069 36 3S 0.00022 -0.00215 0.00098 -0.00884 0.02168 37 3PX -0.00040 0.00097 -0.00065 -0.00009 -0.00052 38 3PY 0.00001 -0.00071 -0.00051 -0.00042 -0.00575 39 3PZ 0.00038 -0.00082 0.00076 -0.00130 0.00428 40 4XX -0.00003 0.00014 0.00006 -0.00660 0.00581 41 4YY -0.00010 0.00009 -0.00004 -0.00660 0.00545 42 4ZZ -0.00003 0.00007 -0.00005 -0.00654 0.00570 43 4XY -0.00002 -0.00009 0.00004 -0.00008 -0.00006 44 4XZ 0.00002 -0.00009 -0.00016 -0.00017 0.00011 45 4YZ 0.00002 0.00008 0.00000 -0.00012 0.00002 46 4 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 47 2S 0.00015 0.00016 0.00274 0.00000 0.00000 48 5 H 1S 0.00012 0.00005 0.00006 -0.00022 -0.00017 49 2S 0.00007 0.00009 0.00033 0.00145 0.00023 50 6 H 1S 0.00005 0.00012 0.00006 -0.00023 0.00015 51 2S 0.00009 0.00008 0.00033 0.00146 -0.00012 52 7 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 53 2S 0.00008 0.00008 0.00246 0.00002 0.00000 54 8 O 1S -0.02783 0.99232 -0.00008 -0.00006 0.00016 55 2S -0.00065 0.02570 -0.00007 -0.00004 0.00049 56 2PX -0.00001 0.00020 0.00008 -0.00009 0.00004 57 2PY 0.00004 -0.00086 0.00000 -0.00003 -0.00003 58 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 59 3S -0.00054 0.01305 0.00166 0.00089 -0.00463 60 3PX -0.00011 0.00039 -0.00058 0.00054 -0.00090 61 3PY -0.00008 -0.00037 0.00011 0.00050 0.00058 62 3PZ 0.00002 -0.00014 0.00044 -0.00019 0.00017 63 4XX 0.00026 -0.00821 -0.00017 -0.00021 0.00037 64 4YY 0.00020 -0.00829 -0.00050 -0.00008 0.00043 65 4ZZ 0.00026 -0.00821 -0.00006 -0.00017 0.00042 66 4XY 0.00001 -0.00001 -0.00018 0.00007 -0.00012 67 4XZ 0.00002 0.00004 0.00018 0.00030 -0.00033 68 4YZ 0.00000 0.00001 0.00016 -0.00008 0.00011 69 9 O 1S 0.99232 0.02785 -0.00008 -0.00004 -0.00016 70 2S 0.02570 0.00079 -0.00007 0.00000 -0.00049 71 2PX 0.00020 0.00000 0.00008 -0.00008 -0.00005 72 2PY 0.00086 0.00001 0.00000 0.00003 -0.00003 73 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 74 3S 0.01306 0.00019 0.00167 0.00051 0.00468 75 3PX 0.00040 -0.00009 -0.00058 0.00046 0.00094 76 3PY 0.00036 0.00010 -0.00011 -0.00055 0.00054 77 3PZ -0.00014 0.00001 0.00044 -0.00017 -0.00018 78 4XX -0.00821 -0.00020 -0.00017 -0.00018 -0.00038 79 4YY -0.00829 -0.00026 -0.00050 -0.00005 -0.00044 80 4ZZ -0.00821 -0.00020 -0.00007 -0.00013 -0.00043 81 4XY 0.00002 -0.00001 0.00018 -0.00006 -0.00013 82 4XZ 0.00004 0.00002 0.00018 0.00027 0.00035 83 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 84 10 C 1S 0.00002 0.00000 -0.00002 -0.00009 -0.00005 85 2S 0.00013 -0.00003 -0.00008 -0.00017 -0.00012 86 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 87 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 88 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 89 3S -0.00137 0.00041 0.00029 0.00052 -0.00131 90 3PX 0.00055 -0.00022 -0.00030 -0.00007 0.00070 91 3PY -0.00005 0.00024 0.00025 -0.00010 -0.00045 92 3PZ -0.00033 0.00018 0.00021 -0.00004 -0.00075 93 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 94 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 95 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00006 96 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 97 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 98 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 99 11 C 1S -0.00002 0.00000 0.00006 -0.00005 -0.00022 100 2S -0.00015 0.00003 0.00018 -0.00042 -0.00110 101 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00001 102 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 103 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 104 3S 0.00133 -0.00047 -0.00116 0.00165 0.00521 105 3PX 0.00023 0.00010 0.00025 -0.00098 -0.00114 106 3PY 0.00061 -0.00023 -0.00081 0.00036 0.00185 107 3PZ -0.00030 -0.00017 -0.00040 -0.00009 -0.00005 108 4XX 0.00004 -0.00001 0.00005 -0.00003 -0.00008 109 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00030 110 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00022 111 4XY 0.00002 0.00001 0.00003 -0.00007 -0.00014 112 4XZ -0.00002 0.00001 0.00004 0.00009 0.00015 113 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 114 12 C 1S 0.00001 -0.00002 0.00006 -0.00007 0.00021 115 2S 0.00004 -0.00015 0.00018 -0.00051 0.00107 116 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 117 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00012 118 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 119 3S -0.00054 0.00130 -0.00118 0.00209 -0.00506 120 3PX 0.00009 0.00025 0.00025 -0.00107 0.00106 121 3PY 0.00026 -0.00059 0.00082 -0.00052 0.00181 122 3PZ -0.00016 -0.00032 -0.00040 -0.00010 0.00005 123 4XX -0.00001 0.00004 0.00005 -0.00004 0.00008 124 4YY 0.00000 0.00000 0.00004 -0.00020 0.00028 125 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 126 4XY 0.00000 -0.00002 -0.00003 0.00009 -0.00013 127 4XZ 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0.00003 147 2S 0.00009 -0.00009 0.00014 -0.00021 0.00036 148 16 C 1S 0.00001 -0.00002 -0.00004 -0.00010 -0.00015 149 2S 0.00002 -0.00008 -0.00009 -0.00014 -0.00036 150 2PX -0.00004 0.00003 0.00009 0.00013 0.00014 151 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 152 2PZ -0.00006 0.00001 0.00002 0.00020 0.00030 153 3S -0.00024 0.00071 0.00076 -0.00016 0.00023 154 3PX -0.00004 -0.00012 -0.00010 -0.00055 -0.00162 155 3PY -0.00035 0.00016 0.00001 0.00016 0.00098 156 3PZ 0.00051 -0.00032 -0.00056 -0.00025 -0.00041 157 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 158 4YY 0.00001 -0.00001 -0.00005 -0.00010 -0.00012 159 4ZZ 0.00000 -0.00002 -0.00001 -0.00010 -0.00017 160 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 161 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00001 162 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 163 17 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 164 2S -0.00048 -0.00003 0.00006 -0.00038 -0.00044 165 18 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 166 2S -0.00017 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-0.00063 160 4XY 0.00705 161 4XZ 0.00956 162 4YZ 0.00771 163 17 H 1S 0.52753 164 2S 0.32785 165 18 H 1S 0.52594 166 2S 0.33051 167 19 C 1S 1.99221 168 2S 0.68102 169 2PX 0.71911 170 2PY 0.68984 171 2PZ 0.69612 172 3S 0.58732 173 3PX 0.33866 174 3PY 0.26375 175 3PZ 0.28340 176 4XX 0.00487 177 4YY -0.00228 178 4ZZ -0.00063 179 4XY 0.00700 180 4XZ 0.00958 181 4YZ 0.00773 182 20 H 1S 0.52756 183 2S 0.32791 184 21 H 1S 0.52594 185 2S 0.33047 186 22 H 1S 0.53364 187 2S 0.33918 188 23 H 1S 0.53365 189 2S 0.33923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680532 -0.052130 -0.052108 0.357266 0.005571 0.005569 2 C -0.052130 4.956493 0.452976 0.005203 0.382450 -0.039907 3 C -0.052108 0.452976 4.956644 0.005186 -0.039907 0.382439 4 H 0.357266 0.005203 0.005186 0.641308 -0.000367 -0.000368 5 H 0.005571 0.382450 -0.039907 -0.000367 0.551151 -0.001041 6 H 0.005569 -0.039907 0.382439 -0.000368 -0.001041 0.551348 7 H 0.364806 0.003044 0.003058 -0.062042 0.000111 0.000112 8 O 0.246444 -0.032218 0.209069 -0.047702 0.002413 -0.037949 9 O 0.246388 0.209201 -0.032252 -0.047668 -0.037947 0.002416 10 C -0.000147 -0.034284 -0.032955 -0.000069 -0.006343 0.002516 11 C 0.000319 0.158945 -0.011932 0.000902 -0.031284 0.001796 12 C 0.000314 -0.011972 0.159270 0.000908 0.001794 -0.031410 13 C -0.000147 -0.033043 -0.034629 -0.000070 0.002530 -0.006352 14 H 0.000000 0.001183 0.000000 0.000000 0.000549 0.000003 15 H 0.000000 -0.000003 0.001179 0.000000 0.000003 0.000558 16 C -0.000415 -0.009614 -0.018613 0.000567 0.001358 0.000291 17 H -0.000778 -0.012513 0.001399 -0.001638 0.000690 -0.000069 18 H -0.000022 0.002674 0.000377 0.000046 -0.000098 0.000006 19 C -0.000410 -0.018673 -0.009688 0.000554 0.000294 0.001377 20 H -0.000780 0.001399 -0.012452 -0.001635 -0.000069 0.000687 21 H -0.000022 0.000378 0.002678 0.000046 0.000006 -0.000098 22 H -0.000094 0.001877 -0.014310 0.000011 -0.000049 -0.001380 23 H -0.000093 -0.014245 0.001863 0.000011 -0.001361 -0.000048 7 8 9 10 11 12 1 C 0.364806 0.246444 0.246388 -0.000147 0.000319 0.000314 2 C 0.003044 -0.032218 0.209201 -0.034284 0.158945 -0.011972 3 C 0.003058 0.209069 -0.032252 -0.032955 -0.011932 0.159270 4 H -0.062042 -0.047702 -0.047668 -0.000069 0.000902 0.000908 5 H 0.000111 0.002413 -0.037947 -0.006343 -0.031284 0.001794 6 H 0.000112 -0.037949 0.002416 0.002516 0.001796 -0.031410 7 H 0.610465 -0.037555 -0.037544 0.000013 -0.000132 -0.000133 8 O -0.037555 8.238640 -0.040231 0.000990 -0.000624 -0.021120 9 O -0.037544 -0.040231 8.238348 0.001065 -0.021020 -0.000638 10 C 0.000013 0.000990 0.001065 4.926216 0.511598 -0.044453 11 C -0.000132 -0.000624 -0.021020 0.511598 5.029699 -0.023858 12 C -0.000133 -0.021120 -0.000638 -0.044453 -0.023858 5.029920 13 C 0.000013 0.001079 0.000995 0.551168 -0.044522 0.511194 14 H 0.000000 0.000002 -0.000032 0.368699 -0.053715 0.006255 15 H 0.000000 -0.000032 0.000002 -0.050662 0.006255 -0.053714 16 C 0.000097 0.001077 -0.007226 -0.021578 0.375348 -0.035352 17 H 0.000316 -0.000043 0.016421 0.003913 -0.034022 0.001746 18 H -0.000002 -0.000035 0.000098 -0.006096 -0.038364 0.002055 19 C 0.000098 -0.007178 0.001098 -0.030721 -0.035386 0.375262 20 H 0.000317 0.016358 -0.000048 0.000943 0.001756 -0.034024 21 H -0.000002 0.000097 -0.000035 0.002115 0.002045 -0.038334 22 H 0.000001 0.001405 -0.000023 0.007152 0.000207 0.363133 23 H 0.000001 -0.000023 0.001393 -0.041441 0.363141 0.000205 13 14 15 16 17 18 1 C -0.000147 0.000000 0.000000 -0.000415 -0.000778 -0.000022 2 C -0.033043 0.001183 -0.000003 -0.009614 -0.012513 0.002674 3 C -0.034629 0.000000 0.001179 -0.018613 0.001399 0.000377 4 H -0.000070 0.000000 0.000000 0.000567 -0.001638 0.000046 5 H 0.002530 0.000549 0.000003 0.001358 0.000690 -0.000098 6 H -0.006352 0.000003 0.000558 0.000291 -0.000069 0.000006 7 H 0.000013 0.000000 0.000000 0.000097 0.000316 -0.000002 8 O 0.001079 0.000002 -0.000032 0.001077 -0.000043 -0.000035 9 O 0.000995 -0.000032 0.000002 -0.007226 0.016421 0.000098 10 C 0.551168 0.368699 -0.050662 -0.021578 0.003913 -0.006096 11 C -0.044522 -0.053715 0.006255 0.375348 -0.034022 -0.038364 12 C 0.511194 0.006255 -0.053714 -0.035352 0.001746 0.002055 13 C 4.927088 -0.050692 0.368710 -0.030712 0.000946 0.002107 14 H -0.050692 0.622268 -0.007451 0.005456 -0.000192 -0.000043 15 H 0.368710 -0.007451 0.622234 -0.000187 0.000016 0.000006 16 C -0.030712 0.005456 -0.000187 5.061429 0.352018 0.372528 17 H 0.000946 -0.000192 0.000016 0.352018 0.608642 -0.040786 18 H 0.002107 -0.000043 0.000006 0.372528 -0.040786 0.604375 19 C -0.021530 -0.000188 0.005455 0.339202 -0.030450 -0.032931 20 H 0.003920 0.000016 -0.000192 -0.030496 -0.014022 0.004662 21 H -0.006110 0.000006 -0.000043 -0.032905 0.004661 -0.013175 22 H -0.041421 -0.000136 -0.007464 0.005443 -0.000175 -0.000125 23 H 0.007151 -0.007466 -0.000137 -0.050007 -0.000701 -0.000810 19 20 21 22 23 1 C -0.000410 -0.000780 -0.000022 -0.000094 -0.000093 2 C -0.018673 0.001399 0.000378 0.001877 -0.014245 3 C -0.009688 -0.012452 0.002678 -0.014310 0.001863 4 H 0.000554 -0.001635 0.000046 0.000011 0.000011 5 H 0.000294 -0.000069 0.000006 -0.000049 -0.001361 6 H 0.001377 0.000687 -0.000098 -0.001380 -0.000048 7 H 0.000098 0.000317 -0.000002 0.000001 0.000001 8 O -0.007178 0.016358 0.000097 0.001405 -0.000023 9 O 0.001098 -0.000048 -0.000035 -0.000023 0.001393 10 C -0.030721 0.000943 0.002115 0.007152 -0.041441 11 C -0.035386 0.001756 0.002045 0.000207 0.363141 12 C 0.375262 -0.034024 -0.038334 0.363133 0.000205 13 C -0.021530 0.003920 -0.006110 -0.041421 0.007151 14 H -0.000188 0.000016 0.000006 -0.000136 -0.007466 15 H 0.005455 -0.000192 -0.000043 -0.007464 -0.000137 16 C 0.339202 -0.030496 -0.032905 0.005443 -0.050007 17 H -0.030450 -0.014022 0.004661 -0.000175 -0.000701 18 H -0.032931 0.004662 -0.013175 -0.000125 -0.000810 19 C 5.061507 0.352022 0.372518 -0.049991 0.005445 20 H 0.352022 0.608757 -0.040769 -0.000700 -0.000175 21 H 0.372518 -0.040769 0.604292 -0.000815 -0.000125 22 H -0.049991 -0.000700 -0.000815 0.610275 -0.000004 23 H 0.005445 -0.000175 -0.000125 -0.000004 0.610310 Mulliken charges: 1 1 C 0.199937 2 C 0.082782 3 C 0.082710 4 H 0.149550 5 H 0.169546 6 H 0.169505 7 H 0.154958 8 O -0.492865 9 O -0.492761 10 C -0.107639 11 C -0.157151 12 C -0.157049 13 C -0.107672 14 H 0.115478 15 H 0.115469 16 C -0.277708 17 H 0.144622 18 H 0.143554 19 C -0.277685 20 H 0.144525 21 H 0.143591 22 H 0.127185 23 H 0.127116 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504445 2 C 0.252328 3 C 0.252215 8 O -0.492865 9 O -0.492761 10 C 0.007840 11 C -0.030034 12 C -0.029865 13 C 0.007796 16 C 0.010469 19 C 0.010431 APT charges: 1 1 C -0.540055 2 C -0.365254 3 C -0.365029 4 H 0.320373 5 H 0.517873 6 H 0.517927 7 H 0.630377 8 O -0.345568 9 O -0.345363 10 C -0.484116 11 C -0.592943 12 C -0.592977 13 C -0.484461 14 H 0.584598 15 H 0.584508 16 C -0.861187 17 H 0.334783 18 H 0.546182 19 C -0.861120 20 H 0.334852 21 H 0.546129 22 H 0.460173 23 H 0.460299 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410695 2 C 0.152620 3 C 0.152898 8 O -0.345568 9 O -0.345363 10 C 0.100482 11 C -0.132644 12 C -0.132805 13 C 0.100047 16 C 0.019777 19 C 0.019861 Electronic spatial extent (au): = 1390.8631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3119 Y= -0.0001 Z= -0.2109 Tot= 0.3765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8551 YY= -66.1584 ZZ= -61.7304 XY= 0.0048 XZ= -2.6012 YZ= -0.0070 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2738 YY= -1.5771 ZZ= 2.8509 XY= 0.0048 XZ= -2.6012 YZ= -0.0070 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8959 YYY= 0.0295 ZZZ= -2.9447 XYY= 5.2700 XXY= -0.0284 XXZ= 1.4886 XZZ= -3.9428 YZZ= -0.0113 YYZ= -5.0901 XYZ= 0.0157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6831 YYYY= -454.7270 ZZZZ= -407.0940 XXXY= 0.0659 XXXZ= -19.5236 YYYX= -0.0031 YYYZ= -0.0069 ZZZX= 0.3609 ZZZY= 0.0514 XXYY= -253.5647 XXZZ= -216.4301 YYZZ= -137.9460 XXYZ= -0.0423 YYXZ= -3.5062 ZZXY= -0.0120 N-N= 6.604927793344D+02 E-N=-2.486039398936D+03 KE= 4.958093027697D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170479 29.026891 2 O -19.170415 29.026906 3 O -10.293274 15.889668 4 O -10.241248 15.882531 5 O -10.240719 15.893928 6 O -10.188209 15.889826 7 O -10.188157 15.886661 8 O -10.180487 15.882682 9 O -10.180289 15.889266 10 O -10.166793 15.876195 11 O -10.166280 15.886101 12 O -1.088078 2.283574 13 O -0.999396 2.767632 14 O -0.835073 1.394700 15 O -0.760553 1.677594 16 O -0.734135 1.497415 17 O -0.732303 1.513635 18 O -0.641322 1.900723 19 O -0.612376 1.611017 20 O -0.599428 1.542226 21 O -0.587119 1.401551 22 O -0.527542 1.247281 23 O -0.511443 1.104040 24 O -0.493561 1.049413 25 O -0.470942 1.359641 26 O -0.443165 1.028559 27 O -0.442953 1.608123 28 O -0.435009 1.689565 29 O -0.406468 1.392543 30 O -0.399551 1.219151 31 O -0.388375 1.812225 32 O -0.385873 1.223370 33 O -0.372188 1.422498 34 O -0.355766 1.384651 35 O -0.347170 2.474527 36 O -0.324458 1.482546 37 O -0.317519 1.405653 38 O -0.313621 1.773518 39 O -0.279448 1.502707 40 O -0.202581 1.351991 41 O -0.183887 1.751929 42 V 0.000731 1.510787 43 V 0.017744 1.637612 44 V 0.080535 0.954650 45 V 0.107039 1.040898 46 V 0.113923 1.991530 47 V 0.121019 0.962291 48 V 0.125992 1.513894 49 V 0.132787 1.334005 50 V 0.144501 1.274331 51 V 0.146393 1.254815 52 V 0.164440 1.924676 53 V 0.168390 1.646840 54 V 0.175847 1.298918 55 V 0.191577 1.262976 56 V 0.192282 1.997247 57 V 0.203088 1.233244 58 V 0.228682 1.229465 59 V 0.235406 1.167314 60 V 0.242945 1.426889 61 V 0.252986 1.464600 62 V 0.309581 1.689315 63 V 0.313850 1.508117 64 V 0.327870 1.919008 65 V 0.358482 2.545563 66 V 0.437506 1.981520 67 V 0.471560 1.808643 68 V 0.475958 1.813767 69 V 0.493221 1.677219 70 V 0.513338 2.068001 71 V 0.522708 1.953886 72 V 0.542326 2.476247 73 V 0.544431 1.922040 74 V 0.552818 1.951061 75 V 0.561812 2.276702 76 V 0.574686 2.142134 77 V 0.605485 2.269771 78 V 0.619003 1.980701 79 V 0.636814 1.989824 80 V 0.646258 2.490808 81 V 0.677815 2.473508 82 V 0.688306 2.500481 83 V 0.708622 2.479147 84 V 0.722602 2.480871 85 V 0.745061 2.569253 86 V 0.771322 2.525240 87 V 0.778557 2.229213 88 V 0.801072 2.668416 89 V 0.807678 2.459200 90 V 0.816111 2.576271 91 V 0.834075 2.514218 92 V 0.850833 2.696895 93 V 0.851645 2.267787 94 V 0.857007 2.778663 95 V 0.881767 2.805938 96 V 0.882696 2.626969 97 V 0.888657 2.727674 98 V 0.893958 2.460667 99 V 0.896005 2.577612 100 V 0.913928 2.683607 101 V 0.924719 2.583747 102 V 0.941930 2.582249 103 V 0.952608 2.695868 104 V 1.007918 2.239776 105 V 1.014916 2.431813 106 V 1.026775 2.835904 107 V 1.037968 2.336878 108 V 1.097678 3.174992 109 V 1.098714 2.941822 110 V 1.129639 2.461796 111 V 1.187478 2.711098 112 V 1.188631 3.027801 113 V 1.223287 2.411857 114 V 1.236729 2.495800 115 V 1.281813 2.619781 116 V 1.292375 2.575686 117 V 1.378475 2.658346 118 V 1.379506 2.833183 119 V 1.428355 2.612903 120 V 1.444345 2.589919 121 V 1.451154 2.632965 122 V 1.482594 2.611882 123 V 1.502744 2.854363 124 V 1.518756 2.815086 125 V 1.531091 2.760585 126 V 1.621995 2.793364 127 V 1.647083 2.765067 128 V 1.665656 2.877724 129 V 1.713742 2.910946 130 V 1.736626 2.905640 131 V 1.772105 2.929965 132 V 1.775574 3.074875 133 V 1.795610 3.099233 134 V 1.855926 3.223962 135 V 1.862896 3.107779 136 V 1.899455 3.317620 137 V 1.915607 3.229661 138 V 1.931388 3.860110 139 V 1.969233 3.391203 140 V 1.987798 3.402629 141 V 1.993940 3.617698 142 V 2.005172 3.415245 143 V 2.027569 3.666132 144 V 2.032456 3.533413 145 V 2.057524 3.452100 146 V 2.104240 3.471123 147 V 2.128561 3.540463 148 V 2.158740 3.709506 149 V 2.163877 3.696594 150 V 2.217924 3.479087 151 V 2.240015 3.497636 152 V 2.258243 3.596205 153 V 2.270132 3.522923 154 V 2.304458 3.965045 155 V 2.314216 3.629669 156 V 2.320705 3.612316 157 V 2.385510 3.744614 158 V 2.409888 3.826002 159 V 2.411511 3.714517 160 V 2.445092 3.898607 161 V 2.457651 3.856268 162 V 2.484094 3.901238 163 V 2.525536 3.951608 164 V 2.547563 4.029685 165 V 2.595646 4.300207 166 V 2.629224 4.423121 167 V 2.673298 4.227686 168 V 2.691256 4.250736 169 V 2.698530 4.367648 170 V 2.704150 4.335494 171 V 2.737029 4.261384 172 V 2.756570 4.301722 173 V 2.834017 4.415906 174 V 2.849219 4.641001 175 V 2.859918 4.635409 176 V 2.945408 4.770558 177 V 3.118558 4.888247 178 V 3.142447 4.867491 179 V 4.014577 10.856460 180 V 4.145446 10.684647 181 V 4.149629 10.153741 182 V 4.251792 10.325943 183 V 4.276288 10.302492 184 V 4.373803 10.564935 185 V 4.412362 10.414675 186 V 4.467912 10.421864 187 V 4.512057 10.458639 188 V 4.678031 10.784742 189 V 4.940882 11.864621 Total kinetic energy from orbitals= 4.958093027697D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.528 0.031 175.147 -1.194 0.064 128.421 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 0.021054133 0.000053978 -0.021535952 2 6 -0.001337814 -0.021227596 0.022315123 3 6 -0.001350230 0.021160695 0.022384345 4 1 -0.007434361 -0.000021797 -0.001866797 5 1 -0.003618638 0.005370457 -0.009585043 6 1 -0.003618832 -0.005361471 -0.009552812 7 1 -0.000684421 -0.000016517 0.008314788 8 8 -0.007521009 -0.017455538 -0.001569170 9 8 -0.007546620 0.017448349 -0.001505998 10 6 0.018706711 0.018679610 0.000457832 11 6 -0.019792045 0.001113712 -0.007000752 12 6 -0.019749736 -0.001117975 -0.007068569 13 6 0.018771016 -0.018601075 0.000446161 14 1 -0.000353912 -0.000817551 -0.002234228 15 1 -0.000349582 0.000827852 -0.002243249 16 6 -0.000915037 -0.009029912 0.012518084 17 1 0.008494780 0.000272872 -0.003062765 18 1 -0.004630041 0.001717446 -0.004537838 19 6 -0.000914633 0.008955346 0.012559992 20 1 0.008494752 -0.000217890 -0.003083080 21 1 -0.004635506 -0.001710120 -0.004555568 22 1 0.004467853 0.000246497 0.000203354 23 1 0.004463170 -0.000269371 0.000202144 ------------------------------------------------------------------- Cartesian Forces: Max 0.022384345 RMS 0.010068381 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015297250 RMS 0.003642699 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 --- -0.04346 0.00052 0.00056 0.00208 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01493 0.01591 Eigenvalues --- 0.01863 0.01978 0.02292 0.02367 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03322 0.03726 Eigenvalues --- 0.04193 0.04291 0.04733 0.05020 0.05281 Eigenvalues --- 0.05302 0.05454 0.05786 0.06217 0.06466 Eigenvalues --- 0.08245 0.08439 0.08849 0.09481 0.11214 Eigenvalues --- 0.11795 0.12189 0.12734 0.15494 0.16233 Eigenvalues --- 0.16925 0.18891 0.23094 0.23914 0.25539 Eigenvalues --- 0.26082 0.27578 0.28273 0.29851 0.30389 Eigenvalues --- 0.31021 0.32079 0.33256 0.33971 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38928 Eigenvalues --- 0.40711 0.40993 0.43341 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D16 D35 1 0.55237 0.55156 0.18660 -0.18644 0.13892 D23 R5 D19 D15 D72 1 -0.13889 -0.13841 -0.11783 0.11777 -0.11477 RFO step: Lambda0=4.415372902D-03 Lambda=-1.42212001D-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)= 0.03193353 RMS(Int)= 0.00050418 Iteration 2 RMS(Cart)= 0.00052583 RMS(Int)= 0.00021404 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07412 -0.00233 0.00000 -0.00116 -0.00143 2.07269 R2 2.07531 -0.00199 0.00000 0.00039 0.00039 2.07570 R3 2.74453 -0.01322 0.00000 -0.03748 -0.03753 2.70700 R4 2.74466 -0.01322 0.00000 -0.03751 -0.03756 2.70710 R5 2.64730 0.00403 0.00000 -0.01762 -0.01708 2.63022 R6 2.02838 0.00230 0.00000 0.00383 0.00383 2.03221 R7 2.66888 -0.00858 0.00000 -0.02608 -0.02628 2.64260 R8 4.05454 0.00082 0.00000 0.17493 0.17510 4.22964 R9 2.02857 0.00226 0.00000 0.00374 0.00374 2.03231 R10 2.66916 -0.00858 0.00000 -0.02616 -0.02635 2.64281 R11 4.05035 0.00082 0.00000 0.17532 0.17548 4.22583 R12 4.29729 0.00201 0.00000 0.05734 0.05740 4.35469 R13 4.29089 0.00203 0.00000 0.05781 0.05787 4.34876 R14 2.62791 0.01530 0.00000 -0.00358 -0.00382 2.62408 R15 2.65751 -0.01364 0.00000 -0.00163 -0.00215 2.65537 R16 2.05104 0.00171 0.00000 0.00358 0.00358 2.05462 R17 2.84853 0.00304 0.00000 0.00837 0.00849 2.85703 R18 2.05896 -0.00040 0.00000 -0.00082 -0.00082 2.05814 R19 2.62817 0.01526 0.00000 -0.00369 -0.00393 2.62424 R20 2.84870 0.00305 0.00000 0.00834 0.00846 2.85717 R21 2.05905 -0.00043 0.00000 -0.00088 -0.00088 2.05817 R22 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R23 2.09498 -0.00750 0.00000 -0.01621 -0.01606 2.07892 R24 2.09780 -0.00668 0.00000 -0.01454 -0.01454 2.08326 R25 2.91197 0.00338 0.00000 0.02078 0.02070 2.93268 R26 2.09495 -0.00749 0.00000 -0.01620 -0.01604 2.07890 R27 2.09782 -0.00669 0.00000 -0.01456 -0.01456 2.08326 A1 2.02275 -0.00537 0.00000 -0.05674 -0.05654 1.96621 A2 1.89788 -0.00031 0.00000 0.00780 0.00757 1.90544 A3 1.89798 -0.00030 0.00000 0.00779 0.00755 1.90553 A4 1.88853 0.00115 0.00000 0.01771 0.01735 1.90588 A5 1.88851 0.00114 0.00000 0.01769 0.01733 1.90584 A6 1.86182 0.00452 0.00000 0.01073 0.01079 1.87262 A7 2.30160 -0.00511 0.00000 -0.03773 -0.03751 2.26409 A8 1.90605 -0.00241 0.00000 -0.00154 -0.00170 1.90435 A9 1.88066 -0.00064 0.00000 -0.00869 -0.00863 1.87203 A10 1.94121 0.00391 0.00000 0.03386 0.03375 1.97496 A11 1.53173 0.00305 0.00000 0.00527 0.00461 1.53634 A12 1.79144 0.00536 0.00000 0.01989 0.01974 1.81118 A13 2.30085 -0.00510 0.00000 -0.03756 -0.03736 2.26349 A14 1.90592 -0.00243 0.00000 -0.00154 -0.00169 1.90423 A15 1.88113 -0.00062 0.00000 -0.00868 -0.00862 1.87251 A16 1.94102 0.00390 0.00000 0.03383 0.03373 1.97476 A17 1.53336 0.00303 0.00000 0.00502 0.00436 1.53772 A18 1.79106 0.00538 0.00000 0.01988 0.01973 1.81079 A19 1.81021 -0.00009 0.00000 -0.00082 -0.00084 1.80937 A20 1.81172 -0.00010 0.00000 -0.00093 -0.00095 1.81077 A21 1.07181 -0.00008 0.00000 -0.00569 -0.00587 1.06594 A22 1.87453 0.00012 0.00000 -0.00450 -0.00450 1.87002 A23 1.87456 0.00011 0.00000 -0.00452 -0.00452 1.87003 A24 2.05859 -0.00021 0.00000 0.00589 0.00565 2.06425 A25 2.11451 -0.00010 0.00000 -0.00849 -0.00858 2.10593 A26 2.09693 -0.00005 0.00000 -0.00219 -0.00234 2.09459 A27 1.66880 0.00668 0.00000 0.03133 0.03110 1.69990 A28 1.69617 -0.00307 0.00000 -0.03383 -0.03390 1.66227 A29 1.71113 0.00004 0.00000 0.00505 0.00556 1.71669 A30 2.09796 -0.00051 0.00000 0.00057 0.00107 2.09902 A31 2.10635 -0.00134 0.00000 -0.01238 -0.01280 2.09355 A32 2.00375 0.00024 0.00000 0.01005 0.01000 2.01375 A33 1.66921 0.00669 0.00000 0.03134 0.03111 1.70032 A34 1.69754 -0.00309 0.00000 -0.03398 -0.03405 1.66349 A35 1.71086 0.00004 0.00000 0.00498 0.00549 1.71635 A36 2.09758 -0.00051 0.00000 0.00061 0.00111 2.09869 A37 2.10628 -0.00135 0.00000 -0.01235 -0.01277 2.09351 A38 2.00359 0.00024 0.00000 0.01006 0.01000 2.01360 A39 2.05842 -0.00023 0.00000 0.00586 0.00563 2.06405 A40 2.09704 -0.00005 0.00000 -0.00223 -0.00238 2.09466 A41 2.11453 -0.00008 0.00000 -0.00845 -0.00854 2.10599 A42 1.91787 -0.00015 0.00000 0.00346 0.00384 1.92171 A43 1.88396 0.00039 0.00000 -0.00512 -0.00515 1.87881 A44 1.96886 -0.00117 0.00000 -0.00098 -0.00134 1.96752 A45 1.84596 -0.00035 0.00000 -0.00169 -0.00181 1.84415 A46 1.93016 0.00094 0.00000 0.00725 0.00707 1.93723 A47 1.91239 0.00039 0.00000 -0.00333 -0.00305 1.90934 A48 2.14623 -0.00067 0.00000 0.00468 0.00482 2.15105 A49 1.96890 -0.00115 0.00000 -0.00093 -0.00129 1.96761 A50 1.91813 -0.00015 0.00000 0.00343 0.00382 1.92194 A51 1.88380 0.00037 0.00000 -0.00515 -0.00519 1.87861 A52 1.93007 0.00092 0.00000 0.00724 0.00705 1.93712 A53 1.91238 0.00039 0.00000 -0.00333 -0.00305 1.90933 A54 1.84592 -0.00035 0.00000 -0.00167 -0.00180 1.84412 A55 2.14822 -0.00067 0.00000 0.00455 0.00469 2.15291 D1 2.58710 0.00006 0.00000 0.00318 0.00328 2.59038 D2 -2.58899 -0.00006 0.00000 -0.00300 -0.00310 -2.59209 D3 -1.56500 -0.00245 0.00000 -0.00738 -0.00733 -1.57233 D4 -0.45790 -0.00257 0.00000 -0.01356 -0.01371 -0.47161 D5 0.45596 0.00257 0.00000 0.01379 0.01393 0.46989 D6 1.56306 0.00246 0.00000 0.00760 0.00755 1.57061 D7 1.98782 0.00038 0.00000 -0.00160 -0.00169 1.98613 D8 -2.08474 -0.00575 0.00000 -0.05533 -0.05565 -2.14039 D9 -0.05634 -0.00152 0.00000 -0.02045 -0.02048 -0.07682 D10 -1.98825 -0.00038 0.00000 0.00165 0.00174 -1.98651 D11 2.08426 0.00575 0.00000 0.05541 0.05573 2.13999 D12 0.05585 0.00152 0.00000 0.02051 0.02055 0.07640 D13 0.00134 0.00000 0.00000 -0.00025 -0.00025 0.00109 D14 2.54391 -0.00578 0.00000 0.00357 0.00351 2.54742 D15 -1.80594 -0.00099 0.00000 0.02163 0.02132 -1.78462 D16 -2.54339 0.00577 0.00000 -0.00371 -0.00365 -2.54704 D17 -0.00083 -0.00001 0.00000 0.00011 0.00011 -0.00071 D18 1.93252 0.00478 0.00000 0.01817 0.01792 1.95043 D19 1.80619 0.00100 0.00000 -0.02177 -0.02146 1.78473 D20 -1.93443 -0.00477 0.00000 -0.01795 -0.01770 -1.95213 D21 -0.00108 0.00001 0.00000 0.00011 0.00010 -0.00098 D22 -0.03480 -0.00082 0.00000 -0.01275 -0.01267 -0.04747 D23 -2.71078 0.00651 0.00000 0.00829 0.00855 -2.70223 D24 1.95743 0.00008 0.00000 -0.01361 -0.01358 1.94385 D25 -1.01590 0.00249 0.00000 0.01740 0.01715 -0.99875 D26 1.10397 0.00276 0.00000 0.01798 0.01759 1.12156 D27 3.13581 0.00234 0.00000 0.02196 0.02165 -3.12572 D28 1.31482 -0.00195 0.00000 -0.02337 -0.02343 1.29139 D29 -2.84849 -0.00168 0.00000 -0.02278 -0.02299 -2.87148 D30 -0.81665 -0.00211 0.00000 -0.01880 -0.01893 -0.83558 D31 -3.02660 0.00299 0.00000 0.01345 0.01351 -3.01309 D32 -0.90673 0.00326 0.00000 0.01404 0.01395 -0.89278 D33 1.12511 0.00283 0.00000 0.01802 0.01801 1.14312 D34 0.03611 0.00083 0.00000 0.01257 0.01248 0.04860 D35 2.71018 -0.00651 0.00000 -0.00821 -0.00845 2.70173 D36 -1.95642 -0.00009 0.00000 0.01343 0.01340 -1.94302 D37 1.01784 -0.00248 0.00000 -0.01745 -0.01720 1.00064 D38 -1.10199 -0.00276 0.00000 -0.01807 -0.01767 -1.11966 D39 -3.13390 -0.00233 0.00000 -0.02200 -0.02169 3.12759 D40 -1.31284 0.00195 0.00000 0.02328 0.02334 -1.28950 D41 2.85051 0.00167 0.00000 0.02267 0.02287 2.87338 D42 0.81860 0.00210 0.00000 0.01873 0.01885 0.83745 D43 3.02842 -0.00298 0.00000 -0.01349 -0.01355 3.01487 D44 0.90859 -0.00326 0.00000 -0.01411 -0.01402 0.89457 D45 -1.12332 -0.00283 0.00000 -0.01804 -0.01804 -1.14136 D46 1.21102 0.00071 0.00000 0.02189 0.02199 1.23301 D47 -0.50698 0.00078 0.00000 0.02349 0.02362 -0.48336 D48 -1.20704 -0.00071 0.00000 -0.02217 -0.02227 -1.22931 D49 0.50846 -0.00078 0.00000 -0.02360 -0.02373 0.48473 D50 1.15953 -0.00332 0.00000 -0.01113 -0.01144 1.14809 D51 -0.61530 -0.00369 0.00000 0.00934 0.00916 -0.60614 D52 2.95396 0.00062 0.00000 0.01171 0.01142 2.96538 D53 -1.80873 -0.00097 0.00000 0.02037 0.02023 -1.78850 D54 2.69963 -0.00134 0.00000 0.04084 0.04082 2.74045 D55 -0.01429 0.00297 0.00000 0.04321 0.04308 0.02879 D56 -0.00041 -0.00001 0.00000 0.00001 0.00000 -0.00040 D57 -2.97023 0.00233 0.00000 0.03192 0.03218 -2.93804 D58 2.96966 -0.00234 0.00000 -0.03183 -0.03210 2.93757 D59 -0.00016 0.00000 0.00000 0.00008 0.00008 -0.00007 D60 0.98910 -0.00238 0.00000 -0.01607 -0.01581 0.97329 D61 2.99426 -0.00266 0.00000 -0.01906 -0.01878 2.97548 D62 -1.17343 -0.00265 0.00000 -0.02739 -0.02697 -1.20040 D63 2.74850 0.00349 0.00000 0.00022 0.00023 2.74873 D64 -1.52953 0.00321 0.00000 -0.00277 -0.00274 -1.53226 D65 0.58597 0.00322 0.00000 -0.01110 -0.01092 0.57505 D66 -0.79693 -0.00094 0.00000 -0.00713 -0.00715 -0.80408 D67 1.20824 -0.00122 0.00000 -0.01012 -0.01012 1.19812 D68 -2.95945 -0.00120 0.00000 -0.01845 -0.01830 -2.97776 D69 -1.16041 0.00334 0.00000 0.01128 0.01158 -1.14883 D70 1.80760 0.00098 0.00000 -0.02031 -0.02017 1.78743 D71 0.61619 0.00370 0.00000 -0.00936 -0.00918 0.60702 D72 -2.69898 0.00134 0.00000 -0.04094 -0.04093 -2.73991 D73 -2.95477 -0.00061 0.00000 -0.01149 -0.01120 -2.96596 D74 0.01325 -0.00297 0.00000 -0.04308 -0.04295 -0.02970 D75 1.17345 0.00265 0.00000 0.02735 0.02693 1.20037 D76 -0.98919 0.00238 0.00000 0.01603 0.01577 -0.97342 D77 -2.99435 0.00267 0.00000 0.01904 0.01876 -2.97559 D78 -0.58718 -0.00323 0.00000 0.01113 0.01095 -0.57623 D79 -2.74982 -0.00349 0.00000 -0.00019 -0.00020 -2.75003 D80 1.52821 -0.00321 0.00000 0.00282 0.00279 1.53099 D81 2.95981 0.00120 0.00000 0.01827 0.01812 2.97793 D82 0.79717 0.00093 0.00000 0.00695 0.00697 0.80414 D83 -1.20799 0.00122 0.00000 0.00996 0.00996 -1.19803 D84 -1.72350 0.00043 0.00000 -0.02514 -0.02516 -1.74866 D85 2.53047 0.00024 0.00000 -0.01993 -0.02003 2.51044 D86 0.46140 -0.00051 0.00000 -0.01880 -0.01905 0.44235 D87 0.00067 0.00000 0.00000 -0.00003 -0.00004 0.00064 D88 2.15672 -0.00034 0.00000 0.00923 0.00938 2.16609 D89 -2.09839 0.00001 0.00000 0.00942 0.00947 -2.08893 D90 -2.15506 0.00034 0.00000 -0.00930 -0.00945 -2.16451 D91 0.00098 0.00000 0.00000 -0.00004 -0.00004 0.00094 D92 2.02905 0.00035 0.00000 0.00015 0.00005 2.02910 D93 2.09993 -0.00001 0.00000 -0.00949 -0.00953 2.09040 D94 -2.02721 -0.00035 0.00000 -0.00022 -0.00012 -2.02734 D95 0.00086 0.00000 0.00000 -0.00003 -0.00003 0.00083 D96 1.72068 -0.00040 0.00000 0.02542 0.02544 1.74613 D97 -0.46440 0.00052 0.00000 0.01904 0.01929 -0.44511 D98 -2.53337 -0.00023 0.00000 0.02017 0.02026 -2.51311 Item Value Threshold Converged? Maximum Force 0.015297 0.000450 NO RMS Force 0.003643 0.000300 NO Maximum Displacement 0.121696 0.001800 NO RMS Displacement 0.031936 0.001200 NO Predicted change in Energy=-4.928369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384576 -0.001364 0.349695 2 6 0 -0.689172 -0.694370 -1.004611 3 6 0 -0.689475 0.697480 -1.002047 4 1 0 -2.238650 -0.002920 1.436764 5 1 0 -0.418109 -1.380126 -1.787394 6 1 0 -0.419419 1.385774 -1.783017 7 1 0 -3.445508 -0.001487 0.065215 8 8 0 -1.747213 1.153513 -0.208912 9 8 0 -1.746020 -1.153903 -0.212502 10 6 0 2.073487 -0.699585 -0.679210 11 6 0 1.137063 -1.360095 0.105049 12 6 0 1.133467 1.360331 0.110683 13 6 0 2.071872 0.705571 -0.676173 14 1 0 2.658375 -1.241129 -1.418644 15 1 0 2.655535 1.251706 -1.413174 16 6 0 0.710506 -0.779232 1.434113 17 1 0 -0.275057 -1.175011 1.720961 18 1 0 1.413104 -1.146318 2.200223 19 6 0 0.708937 0.772669 1.437489 20 1 0 -0.277184 1.165091 1.726987 21 1 0 1.411430 1.137830 2.204610 22 1 0 0.996483 2.436268 0.011621 23 1 0 1.002259 -2.435810 0.000904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277893 0.000000 3 C 2.277928 1.391853 0.000000 4 H 1.096821 2.973096 2.972929 0.000000 5 H 3.214828 1.075400 2.237601 3.950476 0.000000 6 H 3.214725 2.237338 1.075450 3.950325 2.765904 7 H 1.098411 3.036775 3.036992 1.826925 3.807617 8 O 1.432485 2.273160 1.398513 2.070531 3.267636 9 O 1.432538 1.398405 2.273168 2.070634 2.072392 10 C 4.628226 2.781761 3.112872 4.853578 2.810562 11 C 3.782583 2.238229 2.965723 3.874381 2.449551 12 C 3.779943 2.964404 2.236215 3.871450 3.676981 13 C 4.627319 3.113048 2.780520 4.852531 3.432921 14 H 5.485927 3.417081 3.890997 5.802360 3.101621 15 H 5.484579 3.891169 3.415447 5.800800 4.063727 16 C 3.370545 2.813125 3.174193 3.049622 3.465970 17 H 2.776309 2.798438 3.330577 2.304402 3.517256 18 H 4.376956 3.859376 4.251466 3.901991 4.394211 19 C 3.369309 3.173447 2.812925 3.047919 4.037899 20 H 2.774645 3.330009 2.799334 2.301267 4.341528 21 H 4.375858 4.250716 3.858803 3.900511 5.061958 22 H 4.181854 3.697980 2.625520 4.294969 4.449988 23 H 4.185550 2.627663 3.699376 4.299319 2.515934 6 7 8 9 10 6 H 0.000000 7 H 3.807581 0.000000 8 O 2.072387 2.072047 0.000000 9 O 3.267469 2.072063 2.307419 0.000000 10 C 3.432447 5.612558 4.272341 3.874643 0.000000 11 C 3.677938 4.779890 3.838729 2.907838 1.388606 12 C 2.449123 4.777408 2.905724 3.836310 2.398087 13 C 2.809681 5.611690 3.873550 4.271877 1.405160 14 H 4.062782 6.402807 5.158194 4.567394 1.087256 15 H 3.100016 6.401472 4.565531 5.157738 2.164491 16 C 4.039048 4.444235 3.532055 2.980980 2.515987 17 H 4.342388 3.764361 3.363581 2.429498 3.391535 18 H 5.063184 5.429088 4.591378 3.975093 2.987777 19 C 3.467095 4.443182 2.981334 3.530010 2.917181 20 H 3.519810 3.763067 2.430808 3.361076 3.846096 21 H 4.394845 5.428158 3.975219 4.589550 3.482935 22 H 2.515759 5.067228 3.036768 4.523371 3.386851 23 H 4.450623 5.070769 4.526241 3.040044 2.150479 11 12 13 14 15 11 C 0.000000 12 C 2.720434 0.000000 13 C 2.398155 1.388688 0.000000 14 H 2.156429 3.381091 2.164460 0.000000 15 H 3.381163 2.156531 1.087243 2.492843 0.000000 16 C 1.511874 2.551096 2.917406 3.485077 4.001860 17 H 2.153952 3.317363 3.845896 4.297269 4.929516 18 H 2.124065 3.275311 3.483837 3.828301 4.511185 19 C 2.550955 1.511949 2.515881 4.001648 3.484967 20 H 3.317731 2.154181 3.391813 4.929746 4.297552 21 H 3.274609 2.123983 2.986962 4.510243 3.827418 22 H 3.800114 1.089136 2.150543 4.281447 2.487103 23 H 1.089119 3.799994 3.386853 2.486986 4.281438 16 17 18 19 20 16 C 0.000000 17 H 1.100117 0.000000 18 H 1.102416 1.755107 0.000000 19 C 1.551905 2.200468 2.181771 0.000000 20 H 2.200386 2.340111 2.902349 1.100108 0.000000 21 H 2.181762 2.902996 2.284152 1.102413 1.755074 22 H 3.527705 4.192851 4.218824 2.209829 2.486081 23 H 2.209854 2.485909 2.582361 3.527627 4.193187 21 22 23 21 H 0.000000 22 H 2.582117 0.000000 23 H 4.218369 4.872093 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373795 -0.001094 0.383501 2 6 0 -0.698194 -0.694469 -0.995044 3 6 0 -0.698344 0.697382 -0.992709 4 1 0 -2.212179 -0.002481 1.468348 5 1 0 -0.438526 -1.380379 -1.781546 6 1 0 -0.439543 1.385523 -1.777615 7 1 0 -3.438727 -0.001174 0.114379 8 8 0 -1.744474 1.153636 -0.184451 9 8 0 -1.743525 -1.153780 -0.187670 10 6 0 2.068878 -0.699865 -0.709593 11 6 0 1.143828 -1.360165 0.088225 12 6 0 1.140540 1.360263 0.093454 13 6 0 2.067423 0.705291 -0.706768 14 1 0 2.642977 -1.241581 -1.457310 15 1 0 2.640422 1.251255 -1.452216 16 6 0 0.736568 -0.779044 1.423216 17 1 0 -0.244781 -1.174692 1.724341 18 1 0 1.450130 -1.146062 2.179156 19 6 0 0.735176 0.772857 1.426355 20 1 0 -0.246627 1.165411 1.730005 21 1 0 1.448709 1.138086 2.183185 22 1 0 1.002227 2.436195 -0.003798 23 1 0 1.007445 -2.435885 -0.013781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9064633 1.0592106 0.9899208 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 656.3022933252 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_exotsB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000083 -0.006252 0.000040 Ang= 0.72 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) = -500.486812739 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007247203 0.000022994 -0.007824937 2 6 0.000826854 -0.009557727 0.009091992 3 6 0.000806107 0.009523944 0.009119258 4 1 -0.003945288 -0.000019974 0.000125405 5 1 -0.001650716 0.002794881 -0.004261141 6 1 -0.001643879 -0.002785156 -0.004249287 7 1 -0.000429095 -0.000006441 0.003739448 8 8 -0.004054759 -0.005744603 -0.001411557 9 8 -0.004062845 0.005742186 -0.001392933 10 6 0.008236001 0.006042821 0.001203856 11 6 -0.008635213 0.000597452 -0.003657292 12 6 -0.008612225 -0.000590747 -0.003678278 13 6 0.008261519 -0.006019951 0.001205235 14 1 -0.000581175 -0.000238543 -0.001141841 15 1 -0.000580436 0.000242102 -0.001146258 16 6 0.000196295 -0.002896450 0.004842197 17 1 0.003325512 -0.000520634 -0.001779238 18 1 -0.001498343 0.000584330 -0.001406306 19 6 0.000194170 0.002864737 0.004862581 20 1 0.003329200 0.000555910 -0.001793311 21 1 -0.001500502 -0.000583270 -0.001411387 22 1 0.002385228 0.000222258 0.000481031 23 1 0.002386384 -0.000230118 0.000482763 ------------------------------------------------------------------- Cartesian Forces: Max 0.009557727 RMS 0.004097090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005743078 RMS 0.001407682 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 --- -0.04203 0.00052 0.00056 0.00208 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02292 0.02359 0.02510 Eigenvalues --- 0.02909 0.03108 0.03316 0.03322 0.03726 Eigenvalues --- 0.04171 0.04290 0.04732 0.05031 0.05279 Eigenvalues --- 0.05303 0.05452 0.05631 0.06218 0.06465 Eigenvalues --- 0.08243 0.08400 0.08866 0.09431 0.11209 Eigenvalues --- 0.11790 0.12181 0.12729 0.15492 0.16237 Eigenvalues --- 0.16922 0.18904 0.23091 0.23911 0.25534 Eigenvalues --- 0.26073 0.27576 0.28269 0.29837 0.30388 Eigenvalues --- 0.31003 0.32078 0.33289 0.33982 0.35162 Eigenvalues --- 0.35185 0.36041 0.36145 0.38802 0.38927 Eigenvalues --- 0.40707 0.40992 0.43285 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D16 D35 1 0.55607 0.55530 0.18281 -0.18264 0.14320 D23 R5 D19 D15 D72 1 -0.14319 -0.13456 -0.11454 0.11449 -0.11014 RFO step: Lambda0=7.621706663D-04 Lambda=-3.68656482D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752357 RMS(Int)= 0.00035350 Iteration 2 RMS(Cart)= 0.00034719 RMS(Int)= 0.00016635 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07269 -0.00059 0.00000 0.00196 0.00181 2.07450 R2 2.07570 -0.00055 0.00000 0.00031 0.00031 2.07601 R3 2.70700 -0.00401 0.00000 -0.01492 -0.01504 2.69197 R4 2.70710 -0.00401 0.00000 -0.01497 -0.01508 2.69203 R5 2.63022 0.00240 0.00000 -0.00820 -0.00777 2.62245 R6 2.03221 0.00090 0.00000 0.00295 0.00295 2.03516 R7 2.64260 -0.00220 0.00000 -0.01138 -0.01138 2.63123 R8 4.22964 0.00085 0.00000 0.12756 0.12769 4.35733 R9 2.03231 0.00089 0.00000 0.00287 0.00287 2.03518 R10 2.64281 -0.00220 0.00000 -0.01152 -0.01151 2.63129 R11 4.22583 0.00085 0.00000 0.12907 0.12920 4.35503 R12 4.35469 0.00152 0.00000 0.07251 0.07250 4.42719 R13 4.34876 0.00154 0.00000 0.07449 0.07449 4.42325 R14 2.62408 0.00574 0.00000 -0.00470 -0.00483 2.61926 R15 2.65537 -0.00453 0.00000 0.00385 0.00358 2.65895 R16 2.05462 0.00058 0.00000 0.00190 0.00190 2.05651 R17 2.85703 0.00125 0.00000 0.00513 0.00517 2.86220 R18 2.05814 -0.00011 0.00000 -0.00019 -0.00019 2.05795 R19 2.62424 0.00573 0.00000 -0.00482 -0.00495 2.61929 R20 2.85717 0.00125 0.00000 0.00505 0.00510 2.86226 R21 2.05817 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R22 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R23 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07045 R24 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R25 2.93268 0.00133 0.00000 0.01206 0.01199 2.94467 R26 2.07890 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R27 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 A1 1.96621 -0.00221 0.00000 -0.04329 -0.04326 1.92296 A2 1.90544 -0.00011 0.00000 0.01089 0.01094 1.91639 A3 1.90553 -0.00011 0.00000 0.01085 0.01091 1.91643 A4 1.90588 0.00048 0.00000 0.01019 0.01011 1.91599 A5 1.90584 0.00048 0.00000 0.01020 0.01012 1.91596 A6 1.87262 0.00166 0.00000 0.00327 0.00293 1.87555 A7 2.26409 -0.00235 0.00000 -0.03671 -0.03653 2.22755 A8 1.90435 -0.00095 0.00000 -0.00067 -0.00091 1.90344 A9 1.87203 -0.00034 0.00000 -0.00642 -0.00640 1.86563 A10 1.97496 0.00161 0.00000 0.02136 0.02086 1.99582 A11 1.53634 0.00145 0.00000 0.00885 0.00836 1.54470 A12 1.81118 0.00233 0.00000 0.03132 0.03125 1.84243 A13 2.26349 -0.00235 0.00000 -0.03637 -0.03619 2.22730 A14 1.90423 -0.00096 0.00000 -0.00059 -0.00082 1.90341 A15 1.87251 -0.00033 0.00000 -0.00664 -0.00662 1.86589 A16 1.97476 0.00160 0.00000 0.02145 0.02098 1.99573 A17 1.53772 0.00144 0.00000 0.00817 0.00767 1.54539 A18 1.81079 0.00233 0.00000 0.03130 0.03123 1.84202 A19 1.80937 -0.00014 0.00000 -0.00226 -0.00226 1.80712 A20 1.81077 -0.00014 0.00000 -0.00268 -0.00268 1.80809 A21 1.06594 -0.00019 0.00000 -0.00769 -0.00777 1.05817 A22 1.87002 0.00008 0.00000 -0.00299 -0.00315 1.86687 A23 1.87003 0.00008 0.00000 -0.00299 -0.00315 1.86689 A24 2.06425 -0.00014 0.00000 0.00342 0.00330 2.06755 A25 2.10593 -0.00008 0.00000 -0.00657 -0.00679 2.09914 A26 2.09459 0.00001 0.00000 -0.00352 -0.00380 2.09079 A27 1.69990 0.00291 0.00000 0.02271 0.02258 1.72249 A28 1.66227 -0.00129 0.00000 -0.02504 -0.02501 1.63727 A29 1.71669 0.00018 0.00000 0.01633 0.01656 1.73325 A30 2.09902 -0.00030 0.00000 0.00082 0.00106 2.10008 A31 2.09355 -0.00069 0.00000 -0.01169 -0.01212 2.08144 A32 2.01375 0.00020 0.00000 0.00480 0.00489 2.01865 A33 1.70032 0.00292 0.00000 0.02252 0.02239 1.72271 A34 1.66349 -0.00130 0.00000 -0.02544 -0.02540 1.63809 A35 1.71635 0.00018 0.00000 0.01629 0.01651 1.73286 A36 2.09869 -0.00030 0.00000 0.00095 0.00118 2.09987 A37 2.09351 -0.00069 0.00000 -0.01163 -0.01205 2.08146 A38 2.01360 0.00020 0.00000 0.00485 0.00495 2.01855 A39 2.06405 -0.00015 0.00000 0.00349 0.00336 2.06741 A40 2.09466 0.00001 0.00000 -0.00357 -0.00384 2.09082 A41 2.10599 -0.00008 0.00000 -0.00658 -0.00680 2.09919 A42 1.92171 -0.00001 0.00000 -0.00726 -0.00701 1.91469 A43 1.87881 0.00009 0.00000 -0.00041 -0.00044 1.87837 A44 1.96752 -0.00040 0.00000 -0.00013 -0.00032 1.96720 A45 1.84415 -0.00013 0.00000 -0.00040 -0.00046 1.84369 A46 1.93723 0.00030 0.00000 0.01025 0.01011 1.94734 A47 1.90934 0.00015 0.00000 -0.00237 -0.00221 1.90713 A48 2.15105 0.00000 0.00000 0.00521 0.00504 2.15609 A49 1.96761 -0.00039 0.00000 -0.00013 -0.00031 1.96731 A50 1.92194 -0.00001 0.00000 -0.00736 -0.00712 1.91482 A51 1.87861 0.00009 0.00000 -0.00037 -0.00041 1.87820 A52 1.93712 0.00030 0.00000 0.01029 0.01016 1.94728 A53 1.90933 0.00015 0.00000 -0.00238 -0.00222 1.90711 A54 1.84412 -0.00013 0.00000 -0.00038 -0.00044 1.84368 A55 2.15291 0.00000 0.00000 0.00459 0.00441 2.15732 D1 2.59038 0.00012 0.00000 0.00468 0.00471 2.59509 D2 -2.59209 -0.00012 0.00000 -0.00406 -0.00409 -2.59618 D3 -1.57233 -0.00081 0.00000 -0.00345 -0.00342 -1.57575 D4 -0.47161 -0.00105 0.00000 -0.01219 -0.01223 -0.48384 D5 0.46989 0.00106 0.00000 0.01282 0.01286 0.48275 D6 1.57061 0.00082 0.00000 0.00409 0.00405 1.57466 D7 1.98613 -0.00028 0.00000 -0.02252 -0.02254 1.96359 D8 -2.14039 -0.00278 0.00000 -0.06260 -0.06267 -2.20306 D9 -0.07682 -0.00102 0.00000 -0.04314 -0.04330 -0.12013 D10 -1.98651 0.00028 0.00000 0.02272 0.02274 -1.96376 D11 2.13999 0.00278 0.00000 0.06282 0.06288 2.20287 D12 0.07640 0.00102 0.00000 0.04336 0.04353 0.11993 D13 0.00109 0.00000 0.00000 -0.00078 -0.00077 0.00032 D14 2.54742 -0.00262 0.00000 -0.02060 -0.02045 2.52697 D15 -1.78462 -0.00054 0.00000 0.01212 0.01208 -1.77254 D16 -2.54704 0.00262 0.00000 0.02020 0.02006 -2.52698 D17 -0.00071 0.00000 0.00000 0.00037 0.00037 -0.00034 D18 1.95043 0.00209 0.00000 0.03309 0.03291 1.98334 D19 1.78473 0.00054 0.00000 -0.01261 -0.01257 1.77216 D20 -1.95213 -0.00208 0.00000 -0.03243 -0.03226 -1.98439 D21 -0.00098 0.00001 0.00000 0.00028 0.00028 -0.00070 D22 -0.04747 -0.00057 0.00000 -0.02726 -0.02728 -0.07475 D23 -2.70223 0.00289 0.00000 0.01018 0.01071 -2.69152 D24 1.94385 -0.00021 0.00000 -0.01953 -0.01946 1.92439 D25 -0.99875 0.00104 0.00000 0.01152 0.01138 -0.98737 D26 1.12156 0.00101 0.00000 0.01139 0.01116 1.13272 D27 -3.12572 0.00097 0.00000 0.01393 0.01360 -3.11213 D28 1.29139 -0.00100 0.00000 -0.02587 -0.02592 1.26547 D29 -2.87148 -0.00103 0.00000 -0.02600 -0.02615 -2.89763 D30 -0.83558 -0.00107 0.00000 -0.02347 -0.02371 -0.85930 D31 -3.01309 0.00118 0.00000 0.00054 0.00062 -3.01247 D32 -0.89278 0.00115 0.00000 0.00041 0.00040 -0.89238 D33 1.14312 0.00111 0.00000 0.00294 0.00284 1.14595 D34 0.04860 0.00057 0.00000 0.02667 0.02669 0.07528 D35 2.70173 -0.00289 0.00000 -0.00980 -0.01031 2.69142 D36 -1.94302 0.00021 0.00000 0.01917 0.01910 -1.92392 D37 1.00064 -0.00104 0.00000 -0.01198 -0.01185 0.98879 D38 -1.11966 -0.00101 0.00000 -0.01187 -0.01164 -1.13130 D39 3.12759 -0.00097 0.00000 -0.01439 -0.01406 3.11353 D40 -1.28950 0.00100 0.00000 0.02538 0.02543 -1.26408 D41 2.87338 0.00103 0.00000 0.02549 0.02563 2.89901 D42 0.83745 0.00107 0.00000 0.02298 0.02321 0.86066 D43 3.01487 -0.00118 0.00000 -0.00100 -0.00108 3.01379 D44 0.89457 -0.00115 0.00000 -0.00089 -0.00088 0.89369 D45 -1.14136 -0.00111 0.00000 -0.00340 -0.00330 -1.14466 D46 1.23301 0.00047 0.00000 0.02780 0.02779 1.26080 D47 -0.48336 0.00060 0.00000 0.03098 0.03097 -0.45239 D48 -1.22931 -0.00048 0.00000 -0.02894 -0.02894 -1.25824 D49 0.48473 -0.00060 0.00000 -0.03144 -0.03142 0.45331 D50 1.14809 -0.00143 0.00000 -0.00806 -0.00817 1.13992 D51 -0.60614 -0.00163 0.00000 0.00733 0.00721 -0.59893 D52 2.96538 0.00042 0.00000 0.02231 0.02203 2.98741 D53 -1.78850 -0.00025 0.00000 0.02895 0.02894 -1.75956 D54 2.74045 -0.00045 0.00000 0.04434 0.04432 2.78477 D55 0.02879 0.00160 0.00000 0.05932 0.05914 0.08793 D56 -0.00040 0.00000 0.00000 0.00019 0.00019 -0.00021 D57 -2.93804 0.00118 0.00000 0.03725 0.03741 -2.90063 D58 2.93757 -0.00118 0.00000 -0.03694 -0.03711 2.90046 D59 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00004 D60 0.97329 -0.00100 0.00000 -0.01183 -0.01175 0.96154 D61 2.97548 -0.00110 0.00000 -0.01629 -0.01615 2.95933 D62 -1.20040 -0.00110 0.00000 -0.01962 -0.01940 -1.21980 D63 2.74873 0.00157 0.00000 -0.00031 -0.00032 2.74841 D64 -1.53226 0.00147 0.00000 -0.00478 -0.00473 -1.53699 D65 0.57505 0.00147 0.00000 -0.00810 -0.00798 0.56707 D66 -0.80408 -0.00059 0.00000 -0.01849 -0.01861 -0.82269 D67 1.19812 -0.00069 0.00000 -0.02295 -0.02301 1.17510 D68 -2.97776 -0.00069 0.00000 -0.02627 -0.02626 -3.00402 D69 -1.14883 0.00144 0.00000 0.00826 0.00837 -1.14046 D70 1.78743 0.00026 0.00000 -0.02867 -0.02866 1.75877 D71 0.60702 0.00163 0.00000 -0.00768 -0.00756 0.59945 D72 -2.73991 0.00045 0.00000 -0.04461 -0.04460 -2.78450 D73 -2.96596 -0.00041 0.00000 -0.02195 -0.02167 -2.98763 D74 -0.02970 -0.00160 0.00000 -0.05888 -0.05870 -0.08840 D75 1.20037 0.00110 0.00000 0.01951 0.01929 1.21967 D76 -0.97342 0.00100 0.00000 0.01173 0.01165 -0.96177 D77 -2.97559 0.00110 0.00000 0.01621 0.01606 -2.95953 D78 -0.57623 -0.00147 0.00000 0.00843 0.00831 -0.56792 D79 -2.75003 -0.00157 0.00000 0.00065 0.00067 -2.74936 D80 1.53099 -0.00147 0.00000 0.00512 0.00507 1.53607 D81 2.97793 0.00069 0.00000 0.02593 0.02592 3.00385 D82 0.80414 0.00059 0.00000 0.01816 0.01828 0.82242 D83 -1.19803 0.00069 0.00000 0.02263 0.02269 -1.17534 D84 -1.74866 -0.00016 0.00000 -0.02673 -0.02677 -1.77543 D85 2.51044 -0.00019 0.00000 -0.02247 -0.02259 2.48785 D86 0.44235 -0.00046 0.00000 -0.02481 -0.02504 0.41732 D87 0.00064 0.00000 0.00000 -0.00016 -0.00017 0.00047 D88 2.16609 -0.00007 0.00000 -0.00207 -0.00199 2.16410 D89 -2.08893 0.00004 0.00000 0.00202 0.00206 -2.08687 D90 -2.16451 0.00007 0.00000 0.00166 0.00157 -2.16295 D91 0.00094 0.00000 0.00000 -0.00025 -0.00026 0.00068 D92 2.02910 0.00011 0.00000 0.00384 0.00379 2.03290 D93 2.09040 -0.00004 0.00000 -0.00238 -0.00243 2.08797 D94 -2.02734 -0.00011 0.00000 -0.00429 -0.00426 -2.03159 D95 0.00083 0.00000 0.00000 -0.00020 -0.00020 0.00063 D96 1.74613 0.00017 0.00000 0.02761 0.02764 1.77376 D97 -0.44511 0.00046 0.00000 0.02572 0.02594 -0.41917 D98 -2.51311 0.00020 0.00000 0.02336 0.02346 -2.48965 Item Value Threshold Converged? Maximum Force 0.005743 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.118143 0.001800 NO RMS Displacement 0.027482 0.001200 NO Predicted change in Energy=-1.624778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415658 -0.001674 0.341341 2 6 0 -0.730986 -0.692379 -1.004182 3 6 0 -0.731530 0.695357 -1.001584 4 1 0 -2.264780 -0.003437 1.428702 5 1 0 -0.454186 -1.348299 -1.812264 6 1 0 -0.455450 1.354304 -1.807460 7 1 0 -3.489108 -0.001842 0.107727 8 8 0 -1.798267 1.148145 -0.229647 9 8 0 -1.797070 -1.148910 -0.233611 10 6 0 2.112433 -0.700578 -0.659749 11 6 0 1.171516 -1.363755 0.112267 12 6 0 1.168511 1.364242 0.118036 13 6 0 2.111008 0.706472 -0.656705 14 1 0 2.678645 -1.239099 -1.417184 15 1 0 2.676088 1.249432 -1.411810 16 6 0 0.721591 -0.782237 1.436445 17 1 0 -0.261331 -1.186547 1.702553 18 1 0 1.411018 -1.145985 2.210950 19 6 0 0.720238 0.776010 1.439847 20 1 0 -0.263224 1.177386 1.708386 21 1 0 1.409523 1.137551 2.215506 22 1 0 1.059001 2.443375 0.020870 23 1 0 1.064156 -2.442651 0.010196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263984 0.000000 3 C 2.263976 1.387739 0.000000 4 H 1.097780 2.957378 2.957272 0.000000 5 H 3.209172 1.076962 2.215999 3.948514 0.000000 6 H 3.209118 2.215872 1.076972 3.948403 2.702608 7 H 1.098576 3.052936 3.053014 1.801098 3.835370 8 O 1.424529 2.264182 1.392419 2.072172 3.247070 9 O 1.424559 1.392385 2.264173 2.072231 2.082124 10 C 4.689803 2.864216 3.186473 4.899757 2.887103 11 C 3.843898 2.305801 3.016984 3.923212 2.519319 12 C 3.842117 3.016149 2.304585 3.921209 3.703658 13 C 4.689165 3.186606 2.863404 4.899021 3.483909 14 H 5.529517 3.477795 3.942605 5.836384 3.159532 15 H 5.528533 3.942708 3.476656 5.835269 4.087442 16 C 3.413336 2.841605 3.199817 3.086260 3.500999 17 H 2.810328 2.791271 3.327913 2.342766 3.523818 18 H 4.410027 3.889861 4.278017 3.927953 4.439163 19 C 3.412528 3.199296 2.841605 3.085125 4.058101 20 H 2.809265 3.327590 2.792061 2.340683 4.337111 21 H 4.409347 4.277477 3.889641 3.927011 5.086825 22 H 4.260778 3.753364 2.703143 4.360780 4.475144 23 H 4.263465 2.704617 3.754369 4.363913 2.612342 6 7 8 9 10 6 H 0.000000 7 H 3.835382 0.000000 8 O 2.082104 2.072495 0.000000 9 O 3.247003 2.072502 2.297058 0.000000 10 C 3.483360 5.696886 4.346991 3.958132 0.000000 11 C 3.704081 4.855537 3.904632 2.996380 1.386051 12 C 2.518906 4.853834 2.994888 3.903109 2.399879 13 C 2.886282 5.696258 3.957257 4.346783 1.407054 14 H 4.086637 6.472815 5.210750 4.630444 1.088260 15 H 3.158174 6.471809 4.628997 5.210503 2.164680 16 C 4.058714 4.483803 3.584957 3.044206 2.516970 17 H 4.337488 3.790189 3.397992 2.471566 3.383991 18 H 5.087511 5.453791 4.638863 4.033325 2.988525 19 C 3.501667 4.483100 3.044431 3.583659 2.920072 20 H 3.525540 3.789329 2.472486 3.396423 3.844289 21 H 4.439523 5.453213 4.033460 4.637705 3.484234 22 H 2.611978 5.164487 3.147120 4.596348 3.384878 23 H 4.475483 5.167134 4.598348 3.149575 2.140684 11 12 13 14 15 11 C 0.000000 12 C 2.728004 0.000000 13 C 2.399959 1.386068 0.000000 14 H 2.150861 3.378578 2.164668 0.000000 15 H 3.378653 2.150906 1.088257 2.488538 0.000000 16 C 1.514610 2.558380 2.920276 3.490270 4.007530 17 H 2.147897 3.325909 3.844166 4.287072 4.925615 18 H 2.123500 3.277245 3.484972 3.844334 4.523584 19 C 2.558263 1.514645 2.516864 4.007324 3.490190 20 H 3.326179 2.148021 3.384138 4.925767 4.287233 21 H 3.276704 2.123406 2.987893 4.522783 3.843712 22 H 3.809889 1.089019 2.140714 4.272220 2.468408 23 H 1.089019 3.809849 3.384912 2.468304 4.272224 16 17 18 19 20 16 C 0.000000 17 H 1.095635 0.000000 18 H 1.098854 1.748389 0.000000 19 C 1.558250 2.210005 2.183080 0.000000 20 H 2.209962 2.363942 2.907526 1.095634 0.000000 21 H 2.183064 2.907973 2.283540 1.098851 1.748382 22 H 3.538682 4.212799 4.219463 2.215483 2.489722 23 H 2.215516 2.489736 2.577784 3.538637 4.213129 21 22 23 21 H 0.000000 22 H 2.577687 0.000000 23 H 4.219065 4.886040 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394518 -0.000654 0.407270 2 6 0 -0.747658 -0.692960 -0.983481 3 6 0 -0.747758 0.694778 -0.982027 4 1 0 -2.213805 -0.001562 1.490073 5 1 0 -0.493353 -1.349629 -1.798320 6 1 0 -0.493760 1.352978 -1.795738 7 1 0 -3.473984 -0.000703 0.203255 8 8 0 -1.792749 1.148513 -0.181434 9 8 0 -1.792278 -1.148544 -0.183513 10 6 0 2.104153 -0.701701 -0.717340 11 6 0 1.184637 -1.363966 0.080804 12 6 0 1.182523 1.364035 0.084378 13 6 0 2.103189 0.705351 -0.715431 14 1 0 2.649184 -1.241013 -1.489605 15 1 0 2.647442 1.247522 -1.486238 16 6 0 0.771441 -0.781223 1.416365 17 1 0 -0.203902 -1.185028 1.709731 18 1 0 1.481803 -1.144532 2.171927 19 6 0 0.770600 0.777025 1.418503 20 1 0 -0.205000 1.178910 1.713642 21 1 0 1.481045 1.139007 2.174617 22 1 0 1.070673 2.443119 -0.010641 23 1 0 1.074223 -2.442915 -0.017377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098573 1.0247941 0.9593525 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 652.1180143983 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_exotsB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000328 -0.005324 0.000086 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) = -500.488546657 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 -0.000132377 0.000002065 -0.000641327 2 6 0.000529520 -0.001386671 0.001096912 3 6 0.000533624 0.001377737 0.001112654 4 1 -0.000248884 -0.000010470 0.000340812 5 1 -0.000292894 0.000358900 -0.000551711 6 1 -0.000291955 -0.000354360 -0.000553074 7 1 -0.000049299 -0.000000339 0.000215709 8 8 -0.001354508 -0.000042726 -0.000356871 9 8 -0.001347607 0.000041787 -0.000356812 10 6 0.001313035 0.000249670 0.000000560 11 6 -0.000985100 -0.000050028 -0.000510436 12 6 -0.000986483 0.000062537 -0.000507949 13 6 0.001326521 -0.000255061 -0.000003858 14 1 0.000001622 0.000008822 -0.000053290 15 1 0.000002127 -0.000009208 -0.000053434 16 6 0.000470053 0.000033172 0.000442539 17 1 0.000229080 -0.000216510 -0.000401166 18 1 -0.000002448 0.000013079 0.000040590 19 6 0.000467466 -0.000037613 0.000451657 20 1 0.000234352 0.000228831 -0.000408410 21 1 -0.000005673 -0.000013227 0.000041939 22 1 0.000296492 0.000081385 0.000326991 23 1 0.000293335 -0.000081772 0.000327974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386671 RMS 0.000542342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017346 RMS 0.000248848 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 0.00208 0.00370 Eigenvalues --- 0.00736 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02291 0.02354 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03320 0.03725 Eigenvalues --- 0.04127 0.04286 0.04729 0.05039 0.05276 Eigenvalues --- 0.05293 0.05449 0.05468 0.06221 0.06463 Eigenvalues --- 0.08233 0.08349 0.08870 0.09358 0.11190 Eigenvalues --- 0.11772 0.12154 0.12717 0.15485 0.16227 Eigenvalues --- 0.16913 0.18892 0.23043 0.23904 0.25520 Eigenvalues --- 0.26041 0.27574 0.28249 0.29814 0.30388 Eigenvalues --- 0.30985 0.32067 0.33289 0.33975 0.35162 Eigenvalues --- 0.35185 0.36040 0.36144 0.38801 0.38926 Eigenvalues --- 0.40699 0.40974 0.43196 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D16 D23 1 0.55825 0.55773 0.18015 -0.17995 -0.14554 D35 R5 D15 D19 D71 1 0.14545 -0.13255 0.11214 -0.11211 -0.10538 RFO step: Lambda0=3.066131447D-06 Lambda=-2.23963578D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00866659 RMS(Int)= 0.00008112 Iteration 2 RMS(Cart)= 0.00007300 RMS(Int)= 0.00004629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07450 0.00027 0.00000 0.00177 0.00180 2.07631 R2 2.07601 0.00000 0.00000 -0.00091 -0.00091 2.07510 R3 2.69197 -0.00013 0.00000 0.00085 0.00082 2.69279 R4 2.69203 -0.00013 0.00000 0.00075 0.00072 2.69275 R5 2.62245 0.00089 0.00000 0.00197 0.00205 2.62450 R6 2.03516 0.00012 0.00000 0.00060 0.00060 2.03576 R7 2.63123 0.00052 0.00000 0.00113 0.00120 2.63242 R8 4.35733 0.00064 0.00000 0.02204 0.02207 4.37940 R9 2.03518 0.00012 0.00000 0.00055 0.00055 2.03573 R10 2.63129 0.00053 0.00000 0.00092 0.00098 2.63227 R11 4.35503 0.00065 0.00000 0.02496 0.02498 4.38002 R12 4.42719 0.00051 0.00000 -0.00379 -0.00381 4.42338 R13 4.42325 0.00052 0.00000 -0.00057 -0.00058 4.42267 R14 2.61926 0.00101 0.00000 0.00052 0.00052 2.61978 R15 2.65895 -0.00009 0.00000 0.00190 0.00190 2.66085 R16 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R17 2.86220 0.00009 0.00000 0.00079 0.00076 2.86295 R18 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R19 2.61929 0.00102 0.00000 0.00040 0.00040 2.61969 R20 2.86226 0.00009 0.00000 0.00068 0.00064 2.86291 R21 2.05795 0.00002 0.00000 0.00010 0.00010 2.05804 R22 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R23 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07020 R24 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R25 2.94467 -0.00003 0.00000 0.00037 0.00033 2.94500 R26 2.07045 0.00016 0.00000 -0.00018 -0.00023 2.07022 R27 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 A1 1.92296 0.00018 0.00000 -0.00302 -0.00309 1.91987 A2 1.91639 -0.00023 0.00000 0.00261 0.00273 1.91912 A3 1.91643 -0.00023 0.00000 0.00262 0.00274 1.91917 A4 1.91599 -0.00005 0.00000 -0.00026 -0.00022 1.91576 A5 1.91596 -0.00005 0.00000 -0.00020 -0.00016 1.91580 A6 1.87555 0.00038 0.00000 -0.00169 -0.00194 1.87361 A7 2.22755 -0.00024 0.00000 -0.00816 -0.00816 2.21940 A8 1.90344 -0.00017 0.00000 -0.00089 -0.00101 1.90243 A9 1.86563 -0.00011 0.00000 -0.00122 -0.00122 1.86441 A10 1.99582 0.00010 0.00000 -0.00096 -0.00103 1.99480 A11 1.54470 0.00016 0.00000 0.00048 0.00044 1.54514 A12 1.84243 0.00054 0.00000 0.01952 0.01956 1.86199 A13 2.22730 -0.00024 0.00000 -0.00771 -0.00771 2.21959 A14 1.90341 -0.00017 0.00000 -0.00074 -0.00085 1.90257 A15 1.86589 -0.00010 0.00000 -0.00168 -0.00169 1.86420 A16 1.99573 0.00010 0.00000 -0.00074 -0.00079 1.99494 A17 1.54539 0.00016 0.00000 -0.00051 -0.00055 1.54484 A18 1.84202 0.00054 0.00000 0.01965 0.01969 1.86170 A19 1.80712 0.00014 0.00000 0.01549 0.01545 1.82257 A20 1.80809 0.00014 0.00000 0.01467 0.01462 1.82271 A21 1.05817 -0.00018 0.00000 0.00321 0.00320 1.06137 A22 1.86687 -0.00004 0.00000 -0.00119 -0.00142 1.86545 A23 1.86689 -0.00004 0.00000 -0.00118 -0.00141 1.86547 A24 2.06755 -0.00010 0.00000 0.00017 0.00016 2.06771 A25 2.09914 0.00007 0.00000 0.00013 0.00013 2.09927 A26 2.09079 0.00001 0.00000 -0.00063 -0.00063 2.09016 A27 1.72249 0.00058 0.00000 0.00459 0.00461 1.72709 A28 1.63727 -0.00025 0.00000 -0.00312 -0.00314 1.63413 A29 1.73325 0.00001 0.00000 0.00614 0.00613 1.73938 A30 2.10008 -0.00011 0.00000 -0.00078 -0.00079 2.09929 A31 2.08144 -0.00005 0.00000 -0.00065 -0.00069 2.08075 A32 2.01865 0.00000 0.00000 -0.00190 -0.00189 2.01676 A33 1.72271 0.00058 0.00000 0.00415 0.00416 1.72687 A34 1.63809 -0.00025 0.00000 -0.00396 -0.00398 1.63411 A35 1.73286 0.00002 0.00000 0.00634 0.00633 1.73919 A36 2.09987 -0.00011 0.00000 -0.00049 -0.00049 2.09938 A37 2.08146 -0.00005 0.00000 -0.00063 -0.00067 2.08079 A38 2.01855 0.00000 0.00000 -0.00174 -0.00173 2.01682 A39 2.06741 -0.00011 0.00000 0.00036 0.00036 2.06777 A40 2.09082 0.00001 0.00000 -0.00066 -0.00066 2.09016 A41 2.09919 0.00008 0.00000 0.00006 0.00006 2.09925 A42 1.91469 0.00000 0.00000 -0.00479 -0.00482 1.90987 A43 1.87837 -0.00003 0.00000 0.00147 0.00149 1.87986 A44 1.96720 0.00007 0.00000 0.00054 0.00055 1.96775 A45 1.84369 0.00003 0.00000 0.00025 0.00026 1.84395 A46 1.94734 -0.00006 0.00000 0.00252 0.00253 1.94987 A47 1.90713 0.00000 0.00000 0.00000 -0.00002 1.90712 A48 2.15609 0.00021 0.00000 -0.00145 -0.00148 2.15461 A49 1.96731 0.00007 0.00000 0.00045 0.00046 1.96776 A50 1.91482 0.00000 0.00000 -0.00494 -0.00497 1.90985 A51 1.87820 -0.00003 0.00000 0.00166 0.00167 1.87988 A52 1.94728 -0.00006 0.00000 0.00259 0.00260 1.94988 A53 1.90711 0.00000 0.00000 0.00000 -0.00002 1.90710 A54 1.84368 0.00003 0.00000 0.00025 0.00026 1.84395 A55 2.15732 0.00020 0.00000 -0.00243 -0.00246 2.15486 D1 2.59509 0.00007 0.00000 -0.00336 -0.00344 2.59165 D2 -2.59618 -0.00007 0.00000 0.00440 0.00448 -2.59171 D3 -1.57575 -0.00002 0.00000 -0.00393 -0.00394 -1.57969 D4 -0.48384 -0.00017 0.00000 0.00383 0.00398 -0.47987 D5 0.48275 0.00017 0.00000 -0.00287 -0.00302 0.47973 D6 1.57466 0.00002 0.00000 0.00490 0.00489 1.57956 D7 1.96359 -0.00043 0.00000 -0.03573 -0.03568 1.92791 D8 -2.20306 -0.00038 0.00000 -0.03797 -0.03792 -2.24097 D9 -0.12013 -0.00025 0.00000 -0.03935 -0.03937 -0.15950 D10 -1.96376 0.00043 0.00000 0.03606 0.03601 -1.92775 D11 2.20287 0.00038 0.00000 0.03826 0.03820 2.24107 D12 0.11993 0.00025 0.00000 0.03968 0.03970 0.15963 D13 0.00032 0.00000 0.00000 -0.00098 -0.00098 -0.00065 D14 2.52697 -0.00050 0.00000 -0.01690 -0.01690 2.51007 D15 -1.77254 -0.00001 0.00000 0.00474 0.00475 -1.76779 D16 -2.52698 0.00050 0.00000 0.01647 0.01647 -2.51051 D17 -0.00034 0.00000 0.00000 0.00054 0.00054 0.00020 D18 1.98334 0.00049 0.00000 0.02218 0.02219 2.00554 D19 1.77216 0.00001 0.00000 -0.00518 -0.00520 1.76696 D20 -1.98439 -0.00049 0.00000 -0.02110 -0.02112 -2.00551 D21 -0.00070 0.00000 0.00000 0.00054 0.00053 -0.00017 D22 -0.07475 -0.00013 0.00000 -0.02512 -0.02513 -0.09987 D23 -2.69152 0.00041 0.00000 -0.00741 -0.00737 -2.69889 D24 1.92439 -0.00006 0.00000 -0.01705 -0.01699 1.90740 D25 -0.98737 0.00011 0.00000 0.00123 0.00123 -0.98614 D26 1.13272 0.00004 0.00000 0.00052 0.00051 1.13324 D27 -3.11213 -0.00001 0.00000 -0.00114 -0.00115 -3.11328 D28 1.26547 -0.00010 0.00000 -0.00756 -0.00756 1.25790 D29 -2.89763 -0.00017 0.00000 -0.00826 -0.00828 -2.90591 D30 -0.85930 -0.00022 0.00000 -0.00992 -0.00994 -0.86924 D31 -3.01247 0.00010 0.00000 -0.00645 -0.00643 -3.01890 D32 -0.89238 0.00003 0.00000 -0.00716 -0.00715 -0.89953 D33 1.14595 -0.00002 0.00000 -0.00881 -0.00882 1.13714 D34 0.07528 0.00013 0.00000 0.02426 0.02427 0.09955 D35 2.69142 -0.00041 0.00000 0.00794 0.00790 2.69932 D36 -1.92392 0.00006 0.00000 0.01658 0.01653 -1.90740 D37 0.98879 -0.00012 0.00000 -0.00231 -0.00231 0.98648 D38 -1.13130 -0.00004 0.00000 -0.00165 -0.00164 -1.13294 D39 3.11353 0.00001 0.00000 0.00000 0.00002 3.11355 D40 -1.26408 0.00010 0.00000 0.00646 0.00646 -1.25762 D41 2.89901 0.00017 0.00000 0.00712 0.00714 2.90615 D42 0.86066 0.00022 0.00000 0.00877 0.00879 0.86945 D43 3.01379 -0.00010 0.00000 0.00539 0.00538 3.01916 D44 0.89369 -0.00003 0.00000 0.00606 0.00605 0.89974 D45 -1.14466 0.00002 0.00000 0.00770 0.00770 -1.13695 D46 1.26080 0.00019 0.00000 0.01548 0.01549 1.27630 D47 -0.45239 0.00013 0.00000 0.00623 0.00620 -0.44619 D48 -1.25824 -0.00019 0.00000 -0.01779 -0.01781 -1.27605 D49 0.45331 -0.00013 0.00000 -0.00714 -0.00711 0.44620 D50 1.13992 -0.00021 0.00000 -0.00110 -0.00111 1.13881 D51 -0.59893 -0.00025 0.00000 -0.00003 -0.00003 -0.59896 D52 2.98741 0.00015 0.00000 0.00887 0.00887 2.99628 D53 -1.75956 -0.00012 0.00000 0.00054 0.00053 -1.75903 D54 2.78477 -0.00015 0.00000 0.00161 0.00161 2.78639 D55 0.08793 0.00025 0.00000 0.01051 0.01051 0.09844 D56 -0.00021 0.00000 0.00000 0.00041 0.00041 0.00020 D57 -2.90063 0.00009 0.00000 0.00150 0.00150 -2.89913 D58 2.90046 -0.00009 0.00000 -0.00111 -0.00111 2.89935 D59 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D60 0.96154 -0.00025 0.00000 -0.00307 -0.00309 0.95845 D61 2.95933 -0.00023 0.00000 -0.00444 -0.00445 2.95488 D62 -1.21980 -0.00022 0.00000 -0.00311 -0.00312 -1.22292 D63 2.74841 0.00026 0.00000 0.00025 0.00024 2.74865 D64 -1.53699 0.00027 0.00000 -0.00112 -0.00112 -1.53811 D65 0.56707 0.00029 0.00000 0.00021 0.00021 0.56728 D66 -0.82269 -0.00014 0.00000 -0.00805 -0.00806 -0.83075 D67 1.17510 -0.00012 0.00000 -0.00942 -0.00942 1.16568 D68 -3.00402 -0.00011 0.00000 -0.00810 -0.00810 -3.01212 D69 -1.14046 0.00022 0.00000 0.00144 0.00145 -1.13901 D70 1.75877 0.00012 0.00000 0.00024 0.00025 1.75902 D71 0.59945 0.00025 0.00000 -0.00082 -0.00083 0.59863 D72 -2.78450 0.00015 0.00000 -0.00201 -0.00202 -2.78652 D73 -2.98763 -0.00015 0.00000 -0.00850 -0.00849 -2.99612 D74 -0.08840 -0.00025 0.00000 -0.00969 -0.00969 -0.09809 D75 1.21967 0.00022 0.00000 0.00321 0.00322 1.22289 D76 -0.96177 0.00025 0.00000 0.00326 0.00328 -0.95849 D77 -2.95953 0.00023 0.00000 0.00460 0.00461 -2.95492 D78 -0.56792 -0.00029 0.00000 0.00086 0.00086 -0.56706 D79 -2.74936 -0.00025 0.00000 0.00091 0.00092 -2.74844 D80 1.53607 -0.00027 0.00000 0.00225 0.00226 1.53832 D81 3.00385 0.00011 0.00000 0.00802 0.00802 3.01187 D82 0.82242 0.00014 0.00000 0.00807 0.00807 0.83049 D83 -1.17534 0.00012 0.00000 0.00941 0.00941 -1.16593 D84 -1.77543 -0.00015 0.00000 -0.00411 -0.00407 -1.77950 D85 2.48785 -0.00013 0.00000 -0.00364 -0.00362 2.48423 D86 0.41732 -0.00011 0.00000 -0.00514 -0.00511 0.41220 D87 0.00047 0.00000 0.00000 -0.00056 -0.00056 -0.00008 D88 2.16410 0.00000 0.00000 -0.00475 -0.00479 2.15931 D89 -2.08687 0.00000 0.00000 -0.00293 -0.00295 -2.08981 D90 -2.16295 0.00000 0.00000 0.00343 0.00346 -2.15949 D91 0.00068 0.00000 0.00000 -0.00077 -0.00077 -0.00009 D92 2.03290 0.00000 0.00000 0.00106 0.00107 2.03396 D93 2.08797 0.00000 0.00000 0.00165 0.00166 2.08963 D94 -2.03159 0.00000 0.00000 -0.00255 -0.00257 -2.03416 D95 0.00063 0.00000 0.00000 -0.00073 -0.00073 -0.00010 D96 1.77376 0.00015 0.00000 0.00579 0.00575 1.77951 D97 -0.41917 0.00011 0.00000 0.00701 0.00698 -0.41220 D98 -2.48965 0.00013 0.00000 0.00547 0.00544 -2.48421 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043887 0.001800 NO RMS Displacement 0.008653 0.001200 NO Predicted change in Energy=-1.123986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427065 -0.002325 0.338418 2 6 0 -0.739259 -0.692921 -1.002600 3 6 0 -0.740268 0.695902 -0.999812 4 1 0 -2.257029 -0.004435 1.423914 5 1 0 -0.459637 -1.341840 -1.815770 6 1 0 -0.461109 1.348645 -1.810054 7 1 0 -3.504626 -0.002526 0.127055 8 8 0 -1.821491 1.147309 -0.246506 9 8 0 -1.820088 -1.148763 -0.251257 10 6 0 2.119669 -0.701240 -0.657226 11 6 0 1.177442 -1.364480 0.113631 12 6 0 1.175659 1.365387 0.119668 13 6 0 2.118638 0.706816 -0.654182 14 1 0 2.685809 -1.239346 -1.415083 15 1 0 2.683979 1.249025 -1.409713 16 6 0 0.726497 -0.781963 1.437480 17 1 0 -0.256672 -1.188613 1.698511 18 1 0 1.413529 -1.145848 2.214134 19 6 0 0.725422 0.776459 1.440891 20 1 0 -0.258337 1.180621 1.703605 21 1 0 1.411881 1.137872 2.219211 22 1 0 1.072862 2.445667 0.027463 23 1 0 1.076331 -2.444521 0.016851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263612 0.000000 3 C 2.263551 1.388826 0.000000 4 H 1.098735 2.943741 2.943719 0.000000 5 H 3.210233 1.077279 2.212902 3.938886 0.000000 6 H 3.210302 2.212993 1.077263 3.938871 2.690491 7 H 1.098096 3.065946 3.065829 1.799541 3.852310 8 O 1.424961 2.264806 1.392939 2.075214 3.242390 9 O 1.424941 1.393018 2.264759 2.075236 2.082260 10 C 4.706652 2.879726 3.201345 4.896138 2.899210 11 C 3.859853 2.317478 3.026969 3.919458 2.530441 12 C 3.859806 3.027050 2.317806 3.919288 3.707991 13 C 4.706543 3.201286 2.879743 4.896000 3.491959 14 H 5.544949 3.492823 3.956721 5.832371 3.172520 15 H 5.544782 3.956697 3.492769 5.832166 4.093872 16 C 3.429391 2.847870 3.205601 3.083206 3.507708 17 H 2.822718 2.788297 3.326591 2.340750 3.523471 18 H 4.424491 3.897053 4.284896 3.924317 4.448292 19 C 3.429303 3.205466 2.848116 3.083033 4.061699 20 H 2.822495 3.326408 2.788489 2.340375 4.334667 21 H 4.424357 4.284772 3.897331 3.924062 5.092408 22 H 4.282388 3.767697 2.721105 4.363628 4.482329 23 H 4.282698 2.720983 3.767744 4.364073 2.633174 6 7 8 9 10 6 H 0.000000 7 H 3.852409 0.000000 8 O 2.082272 2.072345 0.000000 9 O 3.242487 2.072354 2.296077 0.000000 10 C 3.491626 5.721538 4.372478 3.985821 0.000000 11 C 3.707622 4.876153 3.928407 3.027352 1.386326 12 C 2.530438 4.876096 3.027301 3.928490 2.401180 13 C 2.898806 5.721416 3.985580 4.372537 1.408059 14 H 4.093506 6.498415 5.232346 4.654653 1.088311 15 H 3.172030 6.498221 4.654316 5.232402 2.165229 16 C 4.061573 4.497459 3.612498 3.077575 2.516990 17 H 4.334686 3.798089 3.418813 2.499490 3.381423 18 H 5.092235 5.463638 4.666763 4.066256 2.990154 19 C 3.507691 4.497365 3.077597 3.612404 2.920550 20 H 3.523514 3.797860 2.499499 3.418564 3.843154 21 H 4.448313 5.463485 4.066269 4.666640 3.486715 22 H 2.633058 5.192010 3.184034 4.622420 3.386388 23 H 4.482121 5.192365 4.622550 3.184354 2.140552 11 12 13 14 15 11 C 0.000000 12 C 2.729875 0.000000 13 C 2.401177 1.386279 0.000000 14 H 2.151231 3.379445 2.165225 0.000000 15 H 3.379444 2.151180 1.088315 2.488378 0.000000 16 C 1.515010 2.559197 2.920543 3.490733 4.007887 17 H 2.144634 3.326745 3.843164 4.284301 4.924486 18 H 2.125007 3.278669 3.486658 3.846902 4.525675 19 C 2.559211 1.514985 2.516989 4.007889 3.490732 20 H 3.326713 2.144607 3.381370 4.924475 4.284233 21 H 3.278749 2.125004 2.990268 4.525721 3.847035 22 H 3.812556 1.089070 2.140535 4.273389 2.468426 23 H 1.089072 3.812589 3.386386 2.468461 4.273394 16 17 18 19 20 16 C 0.000000 17 H 1.095501 0.000000 18 H 1.098916 1.748505 0.000000 19 C 1.558426 2.211874 2.183269 0.000000 20 H 2.211890 2.369241 2.910023 1.095512 0.000000 21 H 2.183259 2.909937 2.283726 1.098921 1.748515 22 H 3.539168 4.215217 4.218597 2.214666 2.486339 23 H 2.214649 2.486399 2.574550 3.539172 4.215226 21 22 23 21 H 0.000000 22 H 2.574688 0.000000 23 H 4.218592 4.890200 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400280 0.000045 0.420215 2 6 0 -0.758113 -0.694451 -0.974382 3 6 0 -0.758221 0.694375 -0.974493 4 1 0 -2.194468 0.000093 1.499501 5 1 0 -0.505893 -1.345250 -1.794977 6 1 0 -0.505609 1.345241 -1.794894 7 1 0 -3.484238 0.000104 0.244575 8 8 0 -1.813697 1.148059 -0.186826 9 8 0 -1.813788 -1.148018 -0.186775 10 6 0 2.110662 -0.703910 -0.723650 11 6 0 1.194036 -1.364924 0.079318 12 6 0 1.194043 1.364951 0.079650 13 6 0 2.110551 0.704149 -0.723546 14 1 0 2.651135 -1.243968 -1.498664 15 1 0 2.650932 1.244410 -1.498488 16 6 0 0.787424 -0.779348 1.416113 17 1 0 -0.186819 -1.184811 1.710347 18 1 0 1.499534 -1.142056 2.170407 19 6 0 0.787369 0.779079 1.416269 20 1 0 -0.186936 1.184429 1.710493 21 1 0 1.499383 1.141670 2.170716 22 1 0 1.088884 2.445102 -0.011387 23 1 0 1.089154 -2.445098 -0.011788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093651 1.0139478 0.9497349 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 650.6377034728 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_exotsB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000628 -0.002135 0.000143 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665501 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092892 0.000000129 -0.000609609 2 6 -0.000304054 0.000239129 0.000037371 3 6 -0.000262881 -0.000241058 0.000063663 4 1 0.000200468 -0.000000828 -0.000118041 5 1 0.000056595 -0.000005997 0.000049722 6 1 0.000047356 0.000005654 0.000041974 7 1 0.000072622 -0.000002062 -0.000029397 8 8 -0.000175371 -0.000157933 0.000216029 9 8 -0.000156665 0.000159315 0.000222558 10 6 -0.000056852 -0.000066906 0.000007200 11 6 0.000365845 0.000054785 -0.000022458 12 6 0.000343384 -0.000040206 -0.000031562 13 6 -0.000026994 0.000057456 0.000006965 14 1 0.000015083 -0.000007819 0.000024004 15 1 0.000015731 0.000006224 0.000024509 16 6 0.000002610 0.000014576 0.000016456 17 1 -0.000014680 0.000088713 0.000077712 18 1 0.000025314 0.000003675 -0.000048036 19 6 -0.000001335 -0.000015348 0.000021609 20 1 -0.000008180 -0.000091118 0.000077180 21 1 0.000022843 -0.000001543 -0.000049236 22 1 -0.000030129 -0.000005394 0.000013906 23 1 -0.000037818 0.000006556 0.000007478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609609 RMS 0.000134275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327796 RMS 0.000062546 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 --- -0.04199 0.00052 0.00119 0.00208 0.00370 Eigenvalues --- 0.00706 0.01368 0.01400 0.01492 0.01501 Eigenvalues --- 0.01822 0.01977 0.02290 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03320 0.03725 Eigenvalues --- 0.04102 0.04284 0.04728 0.05031 0.05274 Eigenvalues --- 0.05284 0.05447 0.05483 0.06210 0.06463 Eigenvalues --- 0.08228 0.08328 0.08867 0.09326 0.11184 Eigenvalues --- 0.11770 0.12149 0.12714 0.15477 0.16219 Eigenvalues --- 0.16905 0.18878 0.22983 0.23901 0.25514 Eigenvalues --- 0.26023 0.27568 0.28221 0.29810 0.30388 Eigenvalues --- 0.30983 0.32063 0.33283 0.33969 0.35162 Eigenvalues --- 0.35184 0.36040 0.36144 0.38801 0.38925 Eigenvalues --- 0.40697 0.40967 0.43196 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D16 D23 1 0.56385 0.56243 0.17326 -0.17318 -0.14716 D35 R5 D15 D19 D71 1 0.14716 -0.13290 0.11393 -0.11393 -0.10532 RFO step: Lambda0=2.386557284D-06 Lambda=-8.09109094D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186572 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07631 0.00007 0.00000 -0.00016 -0.00016 2.07615 R2 2.07510 -0.00007 0.00000 -0.00017 -0.00017 2.07493 R3 2.69279 -0.00033 0.00000 -0.00119 -0.00120 2.69159 R4 2.69275 -0.00033 0.00000 -0.00108 -0.00108 2.69167 R5 2.62450 -0.00015 0.00000 0.00069 0.00069 2.62519 R6 2.03576 -0.00002 0.00000 -0.00002 -0.00002 2.03574 R7 2.63242 -0.00001 0.00000 -0.00038 -0.00037 2.63205 R8 4.37940 0.00024 0.00000 -0.00069 -0.00068 4.37871 R9 2.03573 -0.00002 0.00000 0.00007 0.00007 2.03580 R10 2.63227 0.00000 0.00000 0.00004 0.00005 2.63232 R11 4.38002 0.00024 0.00000 -0.00407 -0.00407 4.37594 R12 4.42338 0.00003 0.00000 0.01112 0.01112 4.43450 R13 4.42267 0.00003 0.00000 0.01192 0.01192 4.43459 R14 2.61978 -0.00007 0.00000 0.00030 0.00030 2.62007 R15 2.66085 0.00001 0.00000 -0.00051 -0.00051 2.66034 R16 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R17 2.86295 -0.00004 0.00000 0.00020 0.00020 2.86315 R18 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R19 2.61969 -0.00005 0.00000 0.00054 0.00054 2.62023 R20 2.86291 -0.00003 0.00000 0.00036 0.00036 2.86326 R21 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R22 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05658 R23 2.07020 0.00002 0.00000 0.00007 0.00006 2.07026 R24 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R25 2.94500 -0.00014 0.00000 -0.00043 -0.00043 2.94457 R26 2.07022 0.00002 0.00000 0.00001 0.00001 2.07022 R27 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 A1 1.91987 0.00011 0.00000 0.00082 0.00082 1.92069 A2 1.91912 -0.00013 0.00000 -0.00107 -0.00107 1.91804 A3 1.91917 -0.00013 0.00000 -0.00123 -0.00123 1.91795 A4 1.91576 -0.00001 0.00000 0.00044 0.00044 1.91620 A5 1.91580 -0.00001 0.00000 0.00033 0.00034 1.91613 A6 1.87361 0.00017 0.00000 0.00070 0.00070 1.87430 A7 2.21940 0.00003 0.00000 -0.00070 -0.00070 2.21869 A8 1.90243 -0.00002 0.00000 -0.00005 -0.00005 1.90238 A9 1.86441 -0.00002 0.00000 -0.00047 -0.00047 1.86394 A10 1.99480 -0.00001 0.00000 0.00007 0.00007 1.99486 A11 1.54514 -0.00008 0.00000 -0.00089 -0.00089 1.54424 A12 1.86199 0.00011 0.00000 0.00280 0.00280 1.86478 A13 2.21959 0.00003 0.00000 -0.00133 -0.00134 2.21826 A14 1.90257 -0.00002 0.00000 -0.00047 -0.00047 1.90209 A15 1.86420 -0.00001 0.00000 0.00036 0.00036 1.86456 A16 1.99494 -0.00001 0.00000 -0.00035 -0.00035 1.99459 A17 1.54484 -0.00007 0.00000 0.00027 0.00027 1.54511 A18 1.86170 0.00011 0.00000 0.00317 0.00317 1.86487 A19 1.82257 0.00011 0.00000 0.00118 0.00118 1.82375 A20 1.82271 0.00011 0.00000 0.00114 0.00114 1.82385 A21 1.06137 -0.00005 0.00000 -0.00399 -0.00399 1.05739 A22 1.86545 -0.00006 0.00000 0.00002 0.00002 1.86547 A23 1.86547 -0.00006 0.00000 -0.00005 -0.00005 1.86542 A24 2.06771 -0.00002 0.00000 -0.00009 -0.00009 2.06762 A25 2.09927 0.00000 0.00000 0.00003 0.00003 2.09930 A26 2.09016 0.00002 0.00000 0.00028 0.00028 2.09044 A27 1.72709 0.00007 0.00000 0.00006 0.00006 1.72716 A28 1.63413 -0.00006 0.00000 0.00055 0.00055 1.63467 A29 1.73938 -0.00002 0.00000 0.00038 0.00038 1.73976 A30 2.09929 0.00002 0.00000 -0.00014 -0.00014 2.09915 A31 2.08075 -0.00001 0.00000 0.00002 0.00002 2.08077 A32 2.01676 -0.00001 0.00000 -0.00031 -0.00031 2.01645 A33 1.72687 0.00007 0.00000 0.00081 0.00081 1.72769 A34 1.63411 -0.00007 0.00000 0.00117 0.00117 1.63529 A35 1.73919 -0.00002 0.00000 0.00055 0.00055 1.73974 A36 2.09938 0.00002 0.00000 -0.00049 -0.00050 2.09888 A37 2.08079 -0.00001 0.00000 -0.00013 -0.00013 2.08066 A38 2.01682 -0.00001 0.00000 -0.00049 -0.00049 2.01633 A39 2.06777 -0.00003 0.00000 -0.00035 -0.00035 2.06742 A40 2.09016 0.00002 0.00000 0.00031 0.00031 2.09047 A41 2.09925 0.00001 0.00000 0.00014 0.00014 2.09939 A42 1.90987 -0.00001 0.00000 0.00061 0.00061 1.91048 A43 1.87986 -0.00001 0.00000 -0.00016 -0.00016 1.87970 A44 1.96775 0.00000 0.00000 -0.00018 -0.00018 1.96758 A45 1.84395 0.00003 0.00000 0.00034 0.00034 1.84429 A46 1.94987 -0.00001 0.00000 -0.00081 -0.00082 1.94905 A47 1.90712 -0.00001 0.00000 0.00025 0.00025 1.90737 A48 2.15461 0.00002 0.00000 0.00124 0.00124 2.15585 A49 1.96776 0.00000 0.00000 -0.00016 -0.00016 1.96760 A50 1.90985 0.00000 0.00000 0.00062 0.00062 1.91047 A51 1.87988 -0.00001 0.00000 -0.00026 -0.00026 1.87961 A52 1.94988 -0.00001 0.00000 -0.00084 -0.00084 1.94904 A53 1.90710 -0.00001 0.00000 0.00029 0.00029 1.90739 A54 1.84395 0.00003 0.00000 0.00041 0.00041 1.84435 A55 2.15486 0.00002 0.00000 0.00083 0.00082 2.15568 D1 2.59165 0.00001 0.00000 0.00191 0.00191 2.59356 D2 -2.59171 -0.00001 0.00000 -0.00189 -0.00189 -2.59360 D3 -1.57969 -0.00002 0.00000 0.00229 0.00229 -1.57740 D4 -0.47987 -0.00004 0.00000 -0.00151 -0.00151 -0.48138 D5 0.47973 0.00003 0.00000 0.00176 0.00175 0.48149 D6 1.57956 0.00002 0.00000 -0.00205 -0.00205 1.57751 D7 1.92791 -0.00007 0.00000 -0.00115 -0.00115 1.92676 D8 -2.24097 -0.00002 0.00000 -0.00054 -0.00054 -2.24151 D9 -0.15950 0.00006 0.00000 0.00052 0.00052 -0.15899 D10 -1.92775 0.00007 0.00000 0.00073 0.00073 -1.92702 D11 2.24107 0.00002 0.00000 0.00028 0.00028 2.24136 D12 0.15963 -0.00007 0.00000 -0.00084 -0.00084 0.15879 D13 -0.00065 0.00000 0.00000 0.00209 0.00209 0.00143 D14 2.51007 -0.00001 0.00000 -0.00162 -0.00162 2.50845 D15 -1.76779 0.00010 0.00000 0.00204 0.00203 -1.76575 D16 -2.51051 0.00001 0.00000 0.00318 0.00318 -2.50734 D17 0.00020 0.00000 0.00000 -0.00053 -0.00053 -0.00032 D18 2.00554 0.00011 0.00000 0.00313 0.00313 2.00866 D19 1.76696 -0.00010 0.00000 0.00018 0.00018 1.76714 D20 -2.00551 -0.00011 0.00000 -0.00352 -0.00352 -2.00903 D21 -0.00017 0.00000 0.00000 0.00013 0.00013 -0.00004 D22 -0.09987 0.00006 0.00000 0.00090 0.00090 -0.09898 D23 -2.69889 0.00005 0.00000 0.00214 0.00214 -2.69676 D24 1.90740 0.00008 0.00000 0.00178 0.00178 1.90918 D25 -0.98614 0.00000 0.00000 -0.00016 -0.00016 -0.98630 D26 1.13324 0.00002 0.00000 -0.00017 -0.00017 1.13307 D27 -3.11328 -0.00001 0.00000 -0.00031 -0.00031 -3.11359 D28 1.25790 0.00000 0.00000 -0.00133 -0.00133 1.25657 D29 -2.90591 0.00002 0.00000 -0.00134 -0.00134 -2.90725 D30 -0.86924 -0.00001 0.00000 -0.00148 -0.00148 -0.87072 D31 -3.01890 -0.00002 0.00000 -0.00124 -0.00124 -3.02014 D32 -0.89953 0.00000 0.00000 -0.00125 -0.00125 -0.90078 D33 1.13714 -0.00003 0.00000 -0.00139 -0.00139 1.13575 D34 0.09955 -0.00005 0.00000 -0.00006 -0.00006 0.09949 D35 2.69932 -0.00005 0.00000 -0.00363 -0.00363 2.69570 D36 -1.90740 -0.00008 0.00000 -0.00190 -0.00190 -1.90930 D37 0.98648 0.00000 0.00000 -0.00004 -0.00004 0.98644 D38 -1.13294 -0.00002 0.00000 0.00007 0.00007 -1.13287 D39 3.11355 0.00001 0.00000 0.00023 0.00023 3.11378 D40 -1.25762 0.00000 0.00000 0.00121 0.00121 -1.25640 D41 2.90615 -0.00002 0.00000 0.00132 0.00132 2.90747 D42 0.86945 0.00001 0.00000 0.00147 0.00148 0.87093 D43 3.01916 0.00002 0.00000 0.00114 0.00114 3.02031 D44 0.89974 0.00000 0.00000 0.00124 0.00125 0.90099 D45 -1.13695 0.00003 0.00000 0.00140 0.00141 -1.13555 D46 1.27630 0.00002 0.00000 -0.00492 -0.00492 1.27137 D47 -0.44619 -0.00004 0.00000 -0.00492 -0.00492 -0.45112 D48 -1.27605 -0.00002 0.00000 0.00527 0.00527 -1.27079 D49 0.44620 0.00004 0.00000 0.00534 0.00534 0.45154 D50 1.13881 -0.00002 0.00000 -0.00013 -0.00013 1.13868 D51 -0.59896 0.00001 0.00000 -0.00078 -0.00078 -0.59974 D52 2.99628 0.00000 0.00000 0.00036 0.00036 2.99664 D53 -1.75903 -0.00003 0.00000 -0.00116 -0.00116 -1.76019 D54 2.78639 0.00000 0.00000 -0.00181 -0.00181 2.78458 D55 0.09844 -0.00001 0.00000 -0.00066 -0.00066 0.09778 D56 0.00020 0.00000 0.00000 -0.00053 -0.00053 -0.00033 D57 -2.89913 -0.00001 0.00000 -0.00099 -0.00099 -2.90013 D58 2.89935 0.00001 0.00000 0.00046 0.00046 2.89980 D59 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D60 0.95845 -0.00006 0.00000 -0.00051 -0.00051 0.95794 D61 2.95488 -0.00003 0.00000 0.00012 0.00012 2.95500 D62 -1.22292 -0.00005 0.00000 0.00022 0.00022 -1.22270 D63 2.74865 -0.00001 0.00000 -0.00013 -0.00013 2.74852 D64 -1.53811 0.00002 0.00000 0.00050 0.00050 -1.53761 D65 0.56728 0.00000 0.00000 0.00060 0.00060 0.56787 D66 -0.83075 0.00000 0.00000 -0.00115 -0.00116 -0.83190 D67 1.16568 0.00003 0.00000 -0.00053 -0.00053 1.16515 D68 -3.01212 0.00001 0.00000 -0.00043 -0.00043 -3.01255 D69 -1.13901 0.00002 0.00000 0.00014 0.00014 -1.13887 D70 1.75902 0.00003 0.00000 0.00063 0.00063 1.75965 D71 0.59863 -0.00001 0.00000 0.00191 0.00191 0.60054 D72 -2.78652 0.00000 0.00000 0.00240 0.00240 -2.78412 D73 -2.99612 0.00000 0.00000 -0.00098 -0.00098 -2.99710 D74 -0.09809 0.00001 0.00000 -0.00049 -0.00049 -0.09858 D75 1.22289 0.00005 0.00000 -0.00040 -0.00040 1.22249 D76 -0.95849 0.00006 0.00000 0.00034 0.00035 -0.95815 D77 -2.95492 0.00003 0.00000 -0.00031 -0.00031 -2.95523 D78 -0.56706 0.00000 0.00000 -0.00198 -0.00198 -0.56904 D79 -2.74844 0.00001 0.00000 -0.00124 -0.00123 -2.74967 D80 1.53832 -0.00002 0.00000 -0.00189 -0.00189 1.53643 D81 3.01187 -0.00001 0.00000 0.00072 0.00072 3.01259 D82 0.83049 0.00001 0.00000 0.00146 0.00147 0.83196 D83 -1.16593 -0.00002 0.00000 0.00081 0.00081 -1.16512 D84 -1.77950 0.00005 0.00000 0.00494 0.00494 -1.77456 D85 2.48423 0.00005 0.00000 0.00465 0.00465 2.48888 D86 0.41220 0.00005 0.00000 0.00458 0.00458 0.41678 D87 -0.00008 0.00000 0.00000 0.00072 0.00072 0.00063 D88 2.15931 -0.00001 0.00000 0.00076 0.00076 2.16008 D89 -2.08981 0.00001 0.00000 0.00095 0.00095 -2.08886 D90 -2.15949 0.00001 0.00000 0.00067 0.00067 -2.15882 D91 -0.00009 0.00000 0.00000 0.00072 0.00072 0.00062 D92 2.03396 0.00003 0.00000 0.00091 0.00091 2.03487 D93 2.08963 -0.00001 0.00000 0.00058 0.00058 2.09021 D94 -2.03416 -0.00003 0.00000 0.00063 0.00063 -2.03353 D95 -0.00010 0.00000 0.00000 0.00082 0.00082 0.00071 D96 1.77951 -0.00005 0.00000 -0.00589 -0.00589 1.77362 D97 -0.41220 -0.00004 0.00000 -0.00554 -0.00554 -0.41773 D98 -2.48421 -0.00005 0.00000 -0.00569 -0.00569 -2.48989 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.009790 0.001800 NO RMS Displacement 0.001865 0.001200 NO Predicted change in Energy=-2.852183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430368 -0.002218 0.335467 2 6 0 -0.739622 -0.692889 -1.000678 3 6 0 -0.740136 0.696298 -0.997461 4 1 0 -2.261717 -0.004598 1.421094 5 1 0 -0.459188 -1.341045 -1.814160 6 1 0 -0.461246 1.348068 -1.808628 7 1 0 -3.507396 -0.002391 0.121874 8 8 0 -1.823437 1.147250 -0.246830 9 8 0 -1.822129 -1.148439 -0.251946 10 6 0 2.119466 -0.701123 -0.657924 11 6 0 1.177699 -1.364334 0.113804 12 6 0 1.175075 1.364942 0.119285 13 6 0 2.118325 0.706665 -0.655002 14 1 0 2.685751 -1.239510 -1.415465 15 1 0 2.683715 1.249135 -1.410284 16 6 0 0.728564 -0.781930 1.438438 17 1 0 -0.254587 -1.187719 1.701014 18 1 0 1.416701 -1.146040 2.213964 19 6 0 0.727536 0.776263 1.441752 20 1 0 -0.255971 1.179613 1.706660 21 1 0 1.415736 1.137996 2.218317 22 1 0 1.072622 2.445326 0.027819 23 1 0 1.076746 -2.444436 0.017520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.262947 0.000000 3 C 2.263074 1.389190 0.000000 4 H 1.098652 2.942023 2.942086 0.000000 5 H 3.209190 1.077267 2.212848 3.937267 0.000000 6 H 3.209027 2.212641 1.077300 3.937322 2.689120 7 H 1.098004 3.065532 3.065747 1.799915 3.851207 8 O 1.424328 2.264741 1.392963 2.073841 3.241807 9 O 1.424370 1.392820 2.264852 2.073806 2.082119 10 C 4.709169 2.879571 3.200842 4.899206 2.897557 11 C 3.862983 2.317116 3.026417 3.922687 2.529226 12 C 3.862004 3.025731 2.315650 3.921974 3.705589 13 C 4.708943 3.200953 2.878920 4.899065 3.490034 14 H 5.547191 3.493426 3.957118 5.835111 3.171736 15 H 5.546835 3.957079 3.492679 5.834882 4.092676 16 C 3.435599 2.848294 3.205595 3.089713 3.507528 17 H 2.829161 2.789131 3.326716 2.346636 3.524460 18 H 4.431367 3.897306 4.284787 3.932211 4.447782 19 C 3.435441 3.205686 2.847844 3.089629 4.061068 20 H 2.829292 3.327140 2.789315 2.346683 4.334880 21 H 4.431447 4.284814 3.896678 3.932524 5.091351 22 H 4.284397 3.767019 2.719630 4.365909 4.480618 23 H 4.285483 2.720999 3.767685 4.366711 2.632796 6 7 8 9 10 6 H 0.000000 7 H 3.850923 0.000000 8 O 2.082091 2.072036 0.000000 9 O 3.241575 2.072026 2.295695 0.000000 10 C 3.490470 5.723450 4.374010 3.987616 0.000000 11 C 3.706617 4.879044 3.930004 3.029744 1.386484 12 C 2.528770 4.878026 3.028614 3.929138 2.400948 13 C 2.897660 5.723201 3.987255 4.373904 1.407791 14 H 4.093132 6.499919 5.234034 4.656507 1.088306 15 H 3.171632 6.499514 4.656010 5.233808 2.165163 16 C 4.061524 4.503818 3.615878 3.081843 2.517115 17 H 4.334802 3.805187 3.421617 2.504552 3.381935 18 H 5.092004 5.470969 4.670458 4.070717 2.989911 19 C 3.507868 4.503669 3.081624 3.615782 2.920406 20 H 3.525304 3.805318 2.504819 3.421814 3.843322 21 H 4.447862 5.471086 4.070537 4.670519 3.485735 22 H 2.632350 5.193913 3.185528 4.623094 3.386188 23 H 4.481442 5.195078 4.623975 3.186800 2.140708 11 12 13 14 15 11 C 0.000000 12 C 2.729283 0.000000 13 C 2.401016 1.386568 0.000000 14 H 2.151387 3.379463 2.165150 0.000000 15 H 3.379520 2.151509 1.088297 2.488652 0.000000 16 C 1.515115 2.559022 2.920589 3.490662 4.007875 17 H 2.145197 3.325939 3.843203 4.284940 4.924637 18 H 2.124958 3.278886 3.486511 3.846035 4.525192 19 C 2.558954 1.515174 2.517045 4.007697 3.490609 20 H 3.326299 2.145227 3.382072 4.924789 4.285082 21 H 3.278306 2.124937 2.989254 4.524361 3.845369 22 H 3.812080 1.089079 2.140720 4.273556 2.468732 23 H 1.089074 3.812005 3.386238 2.468641 4.273575 16 17 18 19 20 16 C 0.000000 17 H 1.095534 0.000000 18 H 1.098885 1.748730 0.000000 19 C 1.558197 2.211110 2.183233 0.000000 20 H 2.211086 2.367339 2.909269 1.095516 0.000000 21 H 2.183239 2.909730 2.284040 1.098873 1.748751 22 H 3.538843 4.214271 4.218475 2.214512 2.487106 23 H 2.214534 2.487154 2.574057 3.538825 4.214624 21 22 23 21 H 0.000000 22 H 2.573931 0.000000 23 H 4.218085 4.889775 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403053 -0.000397 0.418934 2 6 0 -0.758599 -0.694111 -0.972274 3 6 0 -0.758390 0.695079 -0.971354 4 1 0 -2.197915 -0.001070 1.498264 5 1 0 -0.506024 -1.343748 -1.793665 6 1 0 -0.506706 1.345372 -1.792543 7 1 0 -3.486668 -0.000385 0.241757 8 8 0 -1.815582 1.147807 -0.185397 9 8 0 -1.815462 -1.147887 -0.186732 10 6 0 2.110411 -0.703204 -0.726046 11 6 0 1.194892 -1.364673 0.078081 12 6 0 1.193660 1.364610 0.079104 13 6 0 2.109991 0.704588 -0.725432 14 1 0 2.650609 -1.243121 -1.501343 15 1 0 2.649849 1.245530 -1.500239 16 6 0 0.790907 -0.779862 1.416126 17 1 0 -0.183016 -1.184727 1.712358 18 1 0 1.504626 -1.143034 2.168629 19 6 0 0.790681 0.778335 1.416879 20 1 0 -0.183162 1.182611 1.714107 21 1 0 1.504819 1.141006 2.169209 22 1 0 1.088661 2.444893 -0.010656 23 1 0 1.090274 -2.444881 -0.012948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100564 1.0129653 0.9488628 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 650.5612573365 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_exotsB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000234 -0.000348 -0.000060 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668650 A.U. after 9 cycles NFock= 9 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 -0.000096719 0.000002915 -0.000005181 2 6 -0.000024537 0.000128783 -0.000025547 3 6 -0.000085030 -0.000134668 -0.000043811 4 1 0.000016104 0.000001401 0.000010379 5 1 0.000016048 -0.000017844 0.000025190 6 1 0.000030790 0.000017385 0.000038209 7 1 0.000003506 0.000002136 -0.000014710 8 8 0.000015238 0.000070959 -0.000016619 9 8 0.000009181 -0.000069277 -0.000022645 10 6 -0.000018025 -0.000051421 -0.000001682 11 6 0.000082566 0.000006899 0.000019145 12 6 0.000126454 -0.000013829 0.000028107 13 6 -0.000049596 0.000054424 0.000010188 14 1 0.000005732 -0.000003911 0.000009073 15 1 0.000004568 0.000005006 0.000007546 16 6 -0.000005920 -0.000001332 -0.000026601 17 1 0.000008156 0.000011205 0.000043946 18 1 0.000011323 0.000000278 -0.000006728 19 6 -0.000006679 0.000002812 -0.000043297 20 1 0.000000647 -0.000010777 0.000049463 21 1 0.000012859 0.000000965 -0.000006204 22 1 -0.000034221 -0.000006858 -0.000017045 23 1 -0.000022443 0.000004748 -0.000011174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134668 RMS 0.000040434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050361 RMS 0.000013148 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 --- -0.04018 0.00060 0.00106 0.00208 0.00373 Eigenvalues --- 0.00463 0.01368 0.01436 0.01479 0.01492 Eigenvalues --- 0.01810 0.01977 0.02291 0.02358 0.02508 Eigenvalues --- 0.02906 0.03107 0.03310 0.03321 0.03725 Eigenvalues --- 0.04103 0.04284 0.04728 0.05002 0.05274 Eigenvalues --- 0.05288 0.05447 0.05476 0.06163 0.06463 Eigenvalues --- 0.08227 0.08325 0.08875 0.09333 0.11184 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16192 Eigenvalues --- 0.16905 0.18896 0.23026 0.23901 0.25515 Eigenvalues --- 0.26021 0.27565 0.28221 0.29802 0.30388 Eigenvalues --- 0.30983 0.32061 0.33287 0.33980 0.35162 Eigenvalues --- 0.35185 0.36040 0.36144 0.38801 0.38925 Eigenvalues --- 0.40697 0.40974 0.43191 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.57129 -0.56142 -0.17239 0.16681 0.14882 D35 R5 D15 D19 D51 1 -0.14371 0.13200 -0.12152 0.11400 -0.10636 RFO step: Lambda0=2.294505605D-07 Lambda=-1.35499341D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168072 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07615 0.00005 0.00000 -0.00003 -0.00003 2.07612 R2 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R3 2.69159 0.00003 0.00000 0.00055 0.00055 2.69214 R4 2.69167 0.00004 0.00000 0.00014 0.00014 2.69181 R5 2.62519 -0.00005 0.00000 0.00002 0.00002 2.62521 R6 2.03574 0.00000 0.00000 0.00013 0.00013 2.03587 R7 2.63205 0.00002 0.00000 0.00071 0.00071 2.63276 R8 4.37871 0.00004 0.00000 -0.00775 -0.00775 4.37096 R9 2.03580 -0.00001 0.00000 -0.00018 -0.00018 2.03563 R10 2.63232 0.00002 0.00000 -0.00062 -0.00062 2.63170 R11 4.37594 0.00005 0.00000 0.00474 0.00474 4.38068 R12 4.43450 0.00002 0.00000 0.01141 0.01141 4.44591 R13 4.43459 0.00001 0.00000 0.01148 0.01148 4.44607 R14 2.62007 -0.00003 0.00000 0.00055 0.00055 2.62062 R15 2.66034 0.00003 0.00000 -0.00005 -0.00005 2.66029 R16 2.05660 0.00000 0.00000 -0.00004 -0.00004 2.05656 R17 2.86315 -0.00001 0.00000 0.00022 0.00022 2.86337 R18 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R19 2.62023 -0.00005 0.00000 -0.00023 -0.00023 2.62001 R20 2.86326 -0.00001 0.00000 -0.00034 -0.00034 2.86293 R21 2.05806 0.00000 0.00000 -0.00004 -0.00004 2.05802 R22 2.05658 0.00000 0.00000 0.00003 0.00003 2.05662 R23 2.07026 0.00001 0.00000 -0.00005 -0.00005 2.07021 R24 2.07659 0.00000 0.00000 -0.00003 -0.00003 2.07657 R25 2.94457 -0.00001 0.00000 -0.00007 -0.00008 2.94449 R26 2.07022 0.00002 0.00000 0.00010 0.00010 2.07032 R27 2.07657 0.00000 0.00000 0.00008 0.00008 2.07665 A1 1.92069 0.00002 0.00000 0.00017 0.00017 1.92086 A2 1.91804 -0.00001 0.00000 -0.00032 -0.00032 1.91773 A3 1.91795 -0.00001 0.00000 0.00011 0.00011 1.91805 A4 1.91620 0.00000 0.00000 -0.00017 -0.00017 1.91603 A5 1.91613 0.00000 0.00000 0.00016 0.00016 1.91629 A6 1.87430 0.00000 0.00000 0.00005 0.00005 1.87435 A7 2.21869 0.00001 0.00000 -0.00111 -0.00111 2.21758 A8 1.90238 0.00001 0.00000 -0.00056 -0.00056 1.90182 A9 1.86394 0.00000 0.00000 0.00146 0.00146 1.86540 A10 1.99486 -0.00002 0.00000 -0.00081 -0.00082 1.99404 A11 1.54424 -0.00002 0.00000 0.00156 0.00156 1.54580 A12 1.86478 0.00000 0.00000 0.00100 0.00100 1.86579 A13 2.21826 0.00001 0.00000 0.00099 0.00098 2.21924 A14 1.90209 0.00002 0.00000 0.00080 0.00079 1.90289 A15 1.86456 0.00000 0.00000 -0.00134 -0.00135 1.86322 A16 1.99459 -0.00002 0.00000 0.00051 0.00051 1.99510 A17 1.54511 -0.00002 0.00000 -0.00261 -0.00260 1.54251 A18 1.86487 0.00000 0.00000 0.00037 0.00037 1.86524 A19 1.82375 0.00001 0.00000 -0.00049 -0.00049 1.82326 A20 1.82385 0.00001 0.00000 -0.00113 -0.00113 1.82272 A21 1.05739 -0.00001 0.00000 -0.00321 -0.00321 1.05418 A22 1.86547 -0.00002 0.00000 -0.00007 -0.00007 1.86540 A23 1.86542 -0.00001 0.00000 0.00018 0.00018 1.86560 A24 2.06762 -0.00001 0.00000 -0.00057 -0.00057 2.06705 A25 2.09930 0.00000 0.00000 0.00025 0.00025 2.09955 A26 2.09044 0.00001 0.00000 0.00015 0.00015 2.09059 A27 1.72716 0.00000 0.00000 0.00115 0.00115 1.72831 A28 1.63467 0.00000 0.00000 0.00231 0.00231 1.63698 A29 1.73976 -0.00001 0.00000 -0.00039 -0.00039 1.73937 A30 2.09915 0.00000 0.00000 -0.00099 -0.00099 2.09816 A31 2.08077 0.00000 0.00000 -0.00009 -0.00009 2.08068 A32 2.01645 0.00000 0.00000 -0.00027 -0.00027 2.01617 A33 1.72769 0.00000 0.00000 -0.00133 -0.00133 1.72636 A34 1.63529 0.00000 0.00000 -0.00044 -0.00044 1.63484 A35 1.73974 -0.00001 0.00000 -0.00051 -0.00051 1.73922 A36 2.09888 0.00001 0.00000 0.00031 0.00030 2.09918 A37 2.08066 0.00000 0.00000 0.00038 0.00038 2.08104 A38 2.01633 0.00000 0.00000 0.00033 0.00033 2.01665 A39 2.06742 0.00000 0.00000 0.00036 0.00036 2.06778 A40 2.09047 0.00000 0.00000 0.00001 0.00001 2.09047 A41 2.09939 0.00000 0.00000 -0.00016 -0.00016 2.09923 A42 1.91048 0.00001 0.00000 0.00067 0.00067 1.91116 A43 1.87970 -0.00001 0.00000 -0.00050 -0.00050 1.87920 A44 1.96758 0.00000 0.00000 0.00002 0.00002 1.96760 A45 1.84429 0.00000 0.00000 0.00006 0.00006 1.84435 A46 1.94905 -0.00001 0.00000 -0.00022 -0.00023 1.94882 A47 1.90737 0.00000 0.00000 -0.00004 -0.00004 1.90733 A48 2.15585 0.00001 0.00000 0.00006 0.00005 2.15590 A49 1.96760 0.00000 0.00000 -0.00013 -0.00013 1.96747 A50 1.91047 0.00001 0.00000 0.00069 0.00069 1.91116 A51 1.87961 -0.00001 0.00000 -0.00006 -0.00006 1.87955 A52 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A53 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A54 1.84435 0.00000 0.00000 -0.00024 -0.00024 1.84412 A55 2.15568 0.00001 0.00000 0.00063 0.00063 2.15631 D1 2.59356 0.00001 0.00000 0.00210 0.00210 2.59566 D2 -2.59360 0.00000 0.00000 -0.00151 -0.00151 -2.59511 D3 -1.57740 0.00001 0.00000 0.00180 0.00179 -1.57561 D4 -0.48138 0.00001 0.00000 -0.00182 -0.00181 -0.48319 D5 0.48149 -0.00001 0.00000 0.00173 0.00173 0.48322 D6 1.57751 -0.00001 0.00000 -0.00188 -0.00188 1.57563 D7 1.92676 -0.00002 0.00000 0.00259 0.00259 1.92934 D8 -2.24151 0.00001 0.00000 0.00249 0.00249 -2.23903 D9 -0.15899 0.00001 0.00000 0.00261 0.00261 -0.15638 D10 -1.92702 0.00002 0.00000 -0.00125 -0.00125 -1.92827 D11 2.24136 0.00000 0.00000 -0.00163 -0.00163 2.23972 D12 0.15879 0.00000 0.00000 -0.00155 -0.00155 0.15724 D13 0.00143 -0.00001 0.00000 -0.00673 -0.00673 -0.00529 D14 2.50845 0.00001 0.00000 -0.00270 -0.00270 2.50575 D15 -1.76575 0.00002 0.00000 -0.00258 -0.00258 -1.76833 D16 -2.50734 -0.00002 0.00000 -0.00229 -0.00229 -2.50963 D17 -0.00032 0.00000 0.00000 0.00173 0.00173 0.00141 D18 2.00866 0.00001 0.00000 0.00185 0.00185 2.01051 D19 1.76714 -0.00002 0.00000 -0.00394 -0.00395 1.76320 D20 -2.00903 0.00000 0.00000 0.00008 0.00008 -2.00895 D21 -0.00004 0.00000 0.00000 0.00020 0.00020 0.00016 D22 -0.09898 0.00000 0.00000 -0.00009 -0.00009 -0.09907 D23 -2.69676 -0.00002 0.00000 0.00385 0.00385 -2.69291 D24 1.90918 0.00001 0.00000 0.00185 0.00185 1.91104 D25 -0.98630 0.00000 0.00000 -0.00047 -0.00048 -0.98677 D26 1.13307 0.00000 0.00000 -0.00078 -0.00078 1.13229 D27 -3.11359 0.00000 0.00000 -0.00060 -0.00060 -3.11420 D28 1.25657 0.00000 0.00000 -0.00079 -0.00079 1.25578 D29 -2.90725 0.00000 0.00000 -0.00109 -0.00109 -2.90834 D30 -0.87072 0.00001 0.00000 -0.00092 -0.00092 -0.87164 D31 -3.02014 -0.00002 0.00000 -0.00103 -0.00103 -3.02117 D32 -0.90078 -0.00002 0.00000 -0.00133 -0.00133 -0.90211 D33 1.13575 -0.00002 0.00000 -0.00116 -0.00116 1.13459 D34 0.09949 0.00000 0.00000 -0.00267 -0.00267 0.09682 D35 2.69570 0.00002 0.00000 0.00096 0.00096 2.69665 D36 -1.90930 -0.00001 0.00000 -0.00169 -0.00169 -1.91098 D37 0.98644 0.00000 0.00000 -0.00020 -0.00020 0.98625 D38 -1.13287 0.00000 0.00000 -0.00018 -0.00018 -1.13305 D39 3.11378 0.00000 0.00000 -0.00034 -0.00034 3.11344 D40 -1.25640 0.00000 0.00000 -0.00002 -0.00002 -1.25642 D41 2.90747 -0.00001 0.00000 0.00000 0.00000 2.90746 D42 0.87093 -0.00001 0.00000 -0.00016 -0.00016 0.87077 D43 3.02031 0.00002 0.00000 0.00024 0.00024 3.02055 D44 0.90099 0.00002 0.00000 0.00026 0.00025 0.90125 D45 -1.13555 0.00002 0.00000 0.00010 0.00010 -1.13545 D46 1.27137 -0.00001 0.00000 -0.00659 -0.00659 1.26479 D47 -0.45112 -0.00001 0.00000 -0.00498 -0.00498 -0.45609 D48 -1.27079 0.00001 0.00000 0.00354 0.00354 -1.26725 D49 0.45154 0.00001 0.00000 0.00301 0.00301 0.45454 D50 1.13868 0.00000 0.00000 0.00035 0.00034 1.13902 D51 -0.59974 0.00000 0.00000 -0.00285 -0.00284 -0.60259 D52 2.99664 -0.00001 0.00000 0.00057 0.00057 2.99721 D53 -1.76019 0.00000 0.00000 0.00112 0.00112 -1.75906 D54 2.78458 0.00000 0.00000 -0.00207 -0.00207 2.78251 D55 0.09778 -0.00001 0.00000 0.00135 0.00135 0.09912 D56 -0.00033 0.00000 0.00000 0.00169 0.00169 0.00136 D57 -2.90013 0.00000 0.00000 0.00078 0.00079 -2.89934 D58 2.89980 0.00000 0.00000 0.00093 0.00093 2.90073 D59 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 D60 0.95794 0.00000 0.00000 0.00119 0.00118 0.95913 D61 2.95500 0.00000 0.00000 0.00133 0.00133 2.95633 D62 -1.22270 0.00000 0.00000 0.00095 0.00095 -1.22175 D63 2.74852 0.00000 0.00000 0.00375 0.00375 2.75227 D64 -1.53761 0.00000 0.00000 0.00390 0.00390 -1.53371 D65 0.56787 0.00000 0.00000 0.00352 0.00352 0.57139 D66 -0.83190 0.00001 0.00000 0.00051 0.00051 -0.83139 D67 1.16515 0.00001 0.00000 0.00066 0.00066 1.16581 D68 -3.01255 0.00001 0.00000 0.00028 0.00028 -3.01227 D69 -1.13887 0.00000 0.00000 0.00027 0.00027 -1.13860 D70 1.75965 0.00000 0.00000 0.00120 0.00120 1.76085 D71 0.60054 0.00000 0.00000 -0.00099 -0.00099 0.59954 D72 -2.78412 0.00000 0.00000 -0.00006 -0.00006 -2.78419 D73 -2.99710 0.00001 0.00000 0.00159 0.00159 -2.99551 D74 -0.09858 0.00001 0.00000 0.00252 0.00252 -0.09606 D75 1.22249 0.00000 0.00000 -0.00002 -0.00002 1.22246 D76 -0.95815 0.00000 0.00000 -0.00026 -0.00026 -0.95841 D77 -2.95523 0.00000 0.00000 -0.00030 -0.00030 -2.95553 D78 -0.56904 0.00000 0.00000 0.00175 0.00174 -0.56729 D79 -2.74967 0.00000 0.00000 0.00151 0.00151 -2.74816 D80 1.53643 0.00000 0.00000 0.00147 0.00147 1.53790 D81 3.01259 -0.00001 0.00000 -0.00076 -0.00076 3.01183 D82 0.83196 -0.00001 0.00000 -0.00100 -0.00100 0.83096 D83 -1.16512 -0.00001 0.00000 -0.00104 -0.00104 -1.16617 D84 -1.77456 0.00001 0.00000 0.00588 0.00588 -1.76868 D85 2.48888 0.00001 0.00000 0.00611 0.00611 2.49500 D86 0.41678 0.00001 0.00000 0.00625 0.00625 0.42303 D87 0.00063 0.00000 0.00000 -0.00282 -0.00282 -0.00219 D88 2.16008 0.00001 0.00000 -0.00212 -0.00212 2.15796 D89 -2.08886 0.00001 0.00000 -0.00258 -0.00258 -2.09144 D90 -2.15882 -0.00001 0.00000 -0.00355 -0.00355 -2.16237 D91 0.00062 0.00000 0.00000 -0.00285 -0.00285 -0.00222 D92 2.03487 0.00000 0.00000 -0.00331 -0.00331 2.03156 D93 2.09021 -0.00001 0.00000 -0.00347 -0.00347 2.08674 D94 -2.03353 0.00000 0.00000 -0.00277 -0.00276 -2.03630 D95 0.00071 0.00000 0.00000 -0.00323 -0.00323 -0.00251 D96 1.77362 -0.00001 0.00000 -0.00158 -0.00158 1.77204 D97 -0.41773 -0.00001 0.00000 -0.00182 -0.00182 -0.41955 D98 -2.48989 -0.00001 0.00000 -0.00144 -0.00144 -2.49133 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009156 0.001800 NO RMS Displacement 0.001681 0.001200 NO Predicted change in Energy=-5.627803D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432373 -0.003135 0.333870 2 6 0 -0.738517 -0.693457 -0.999375 3 6 0 -0.740886 0.695741 -0.997126 4 1 0 -2.266562 -0.005013 1.419919 5 1 0 -0.459297 -1.340890 -1.813943 6 1 0 -0.459970 1.348109 -1.806989 7 1 0 -3.508814 -0.003505 0.117278 8 8 0 -1.824113 1.146709 -0.247008 9 8 0 -1.822089 -1.149316 -0.251671 10 6 0 2.118615 -0.701259 -0.658488 11 6 0 1.175562 -1.363602 0.112936 12 6 0 1.176605 1.365465 0.120260 13 6 0 2.118303 0.706503 -0.655118 14 1 0 2.684344 -1.239870 -1.416254 15 1 0 2.683824 1.248896 -1.410384 16 6 0 0.729947 -0.781319 1.438946 17 1 0 -0.252362 -1.186914 1.704835 18 1 0 1.420668 -1.145485 2.212124 19 6 0 0.728915 0.776833 1.442493 20 1 0 -0.254550 1.180005 1.708046 21 1 0 1.417253 1.138332 2.219103 22 1 0 1.073648 2.445733 0.028210 23 1 0 1.073986 -2.443679 0.016965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263457 0.000000 3 C 2.262986 1.389202 0.000000 4 H 1.098635 2.943104 2.942931 0.000000 5 H 3.208694 1.077337 2.212318 3.938101 0.000000 6 H 3.209285 2.213102 1.077207 3.937975 2.689008 7 H 1.098015 3.065533 3.064680 1.800018 3.849385 8 O 1.424620 2.265124 1.392634 2.073854 3.241321 9 O 1.424443 1.393196 2.264715 2.073933 2.081969 10 C 4.709952 2.877406 3.200474 4.902480 2.896521 11 C 3.862238 2.313013 3.024220 3.924562 2.527082 12 C 3.865672 3.026620 2.318157 3.927177 3.706976 13 C 4.710662 3.199972 2.879592 4.902966 3.489802 14 H 5.547364 3.491180 3.956572 5.837827 3.170306 15 H 5.548466 3.956523 3.493623 5.838597 4.092562 16 C 3.439045 2.847720 3.206166 3.095493 3.508376 17 H 2.834313 2.791523 3.329210 2.352673 3.528219 18 H 4.436071 3.896169 4.285057 3.940042 4.447658 19 C 3.439642 3.205905 2.849321 3.095913 4.062139 20 H 2.833919 3.327794 2.790876 2.352760 4.336040 21 H 4.435840 4.285020 3.898407 3.939089 5.092489 22 H 4.287489 3.767543 2.721455 4.370356 4.481290 23 H 4.283835 2.716871 3.765382 4.367452 2.630461 6 7 8 9 10 6 H 0.000000 7 H 3.850339 0.000000 8 O 2.082063 2.072176 0.000000 9 O 3.242146 2.072208 2.296031 0.000000 10 C 3.488275 5.723341 4.373718 3.986904 0.000000 11 C 3.703303 4.877834 3.928012 3.027337 1.386774 12 C 2.528431 4.881315 3.031014 3.931236 2.401079 13 C 2.895852 5.724085 3.987854 4.374188 1.407766 14 H 4.091091 6.498887 5.233458 4.655362 1.088284 15 H 3.170265 6.500078 4.656756 5.234241 2.165158 16 C 4.060351 4.507648 3.617037 3.083260 2.516751 17 H 4.336168 3.811204 3.424310 2.508660 3.382704 18 H 5.089998 5.476522 4.672268 4.072564 2.987454 19 C 3.506983 4.508156 3.083695 3.617715 2.920640 20 H 3.525043 3.810706 2.507364 3.423946 3.843377 21 H 4.447178 5.476093 4.072865 4.672408 3.486622 22 H 2.631486 5.196697 3.187511 4.624716 3.386306 23 H 4.478558 5.192934 4.621639 3.183519 2.140915 11 12 13 14 15 11 C 0.000000 12 C 2.729078 0.000000 13 C 2.400834 1.386448 0.000000 14 H 2.151780 3.379634 2.165202 0.000000 15 H 3.379424 2.151318 1.088315 2.488773 0.000000 16 C 1.515232 2.558734 2.919975 3.490287 4.007254 17 H 2.145769 3.326780 3.843756 4.285819 4.925337 18 H 2.124674 3.277245 3.483911 3.843294 4.522298 19 C 2.559038 1.514996 2.517005 4.007895 3.490475 20 H 3.325588 2.145615 3.382186 4.924850 4.285252 21 H 3.279334 2.124770 2.989832 4.525173 3.845725 22 H 3.811640 1.089060 2.140832 4.273697 2.468732 23 H 1.089079 3.811926 3.386140 2.469114 4.273641 16 17 18 19 20 16 C 0.000000 17 H 1.095506 0.000000 18 H 1.098871 1.748739 0.000000 19 C 1.558156 2.210889 2.183154 0.000000 20 H 2.210982 2.366923 2.910044 1.095568 0.000000 21 H 2.183139 2.908411 2.283831 1.098915 1.748668 22 H 3.538668 4.214914 4.217434 2.214557 2.487574 23 H 2.214460 2.487481 2.573756 3.538771 4.213769 21 22 23 21 H 0.000000 22 H 2.574369 0.000000 23 H 4.218774 4.889425 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404874 0.001460 0.418291 2 6 0 -0.758226 -0.696442 -0.969052 3 6 0 -0.758964 0.692755 -0.972463 4 1 0 -2.202137 0.003816 1.498056 5 1 0 -0.507662 -1.347553 -1.789982 6 1 0 -0.505091 1.341450 -1.794119 7 1 0 -3.488072 0.001558 0.238519 8 8 0 -1.815484 1.148152 -0.187728 9 8 0 -1.816188 -1.147874 -0.182971 10 6 0 2.108856 -0.706445 -0.725721 11 6 0 1.191909 -1.364440 0.080130 12 6 0 1.196253 1.364631 0.076138 13 6 0 2.110233 0.701318 -0.728159 14 1 0 2.647821 -1.248864 -1.500098 15 1 0 2.650284 1.239904 -1.504496 16 6 0 0.792409 -0.776176 1.418140 17 1 0 -0.180717 -1.179444 1.719032 18 1 0 1.508679 -1.138045 2.168824 19 6 0 0.793241 0.781977 1.415283 20 1 0 -0.180148 1.187470 1.712536 21 1 0 1.508058 1.145784 2.166479 22 1 0 1.091426 2.444642 -0.016812 23 1 0 1.085912 -2.444771 -0.007861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100667 1.0126122 0.9485456 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 650.5108634846 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_exotsB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001258 -0.000210 0.000294 Ang= 0.15 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) = -500.488668579 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 0.000046067 -0.000009502 -0.000040215 2 6 -0.000127769 -0.000012322 -0.000030982 3 6 0.000117980 0.000031619 0.000051160 4 1 0.000017992 0.000000722 0.000008011 5 1 0.000028944 -0.000005699 0.000028070 6 1 -0.000029647 0.000005778 -0.000024255 7 1 0.000000432 -0.000009318 -0.000005916 8 8 -0.000038396 -0.000058312 0.000004962 9 8 0.000013046 0.000050097 0.000026241 10 6 -0.000068853 -0.000000940 0.000012748 11 6 0.000080027 0.000030285 0.000026063 12 6 -0.000088236 0.000014812 -0.000015970 13 6 0.000070582 -0.000020724 -0.000023148 14 1 -0.000003146 -0.000001626 -0.000004149 15 1 0.000002717 -0.000003106 0.000002389 16 6 0.000003992 -0.000011130 -0.000016321 17 1 -0.000025925 -0.000009671 -0.000005708 18 1 -0.000001401 0.000001431 0.000003542 19 6 0.000008038 -0.000001459 0.000039261 20 1 -0.000001501 0.000005236 -0.000023095 21 1 -0.000005921 -0.000004912 -0.000000972 22 1 0.000023783 0.000004193 0.000008237 23 1 -0.000022806 0.000004548 -0.000019954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127769 RMS 0.000034672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053773 RMS 0.000010656 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 --- -0.03916 0.00073 0.00122 0.00215 0.00380 Eigenvalues --- 0.00509 0.01369 0.01411 0.01473 0.01492 Eigenvalues --- 0.01793 0.01981 0.02294 0.02353 0.02515 Eigenvalues --- 0.02901 0.03110 0.03313 0.03327 0.03726 Eigenvalues --- 0.04109 0.04284 0.04728 0.04997 0.05274 Eigenvalues --- 0.05288 0.05448 0.05463 0.06153 0.06463 Eigenvalues --- 0.08227 0.08332 0.08876 0.09340 0.11185 Eigenvalues --- 0.11771 0.12151 0.12716 0.15481 0.16198 Eigenvalues --- 0.16907 0.18895 0.23011 0.23905 0.25521 Eigenvalues --- 0.26020 0.27564 0.28224 0.29804 0.30388 Eigenvalues --- 0.30982 0.32062 0.33288 0.33979 0.35162 Eigenvalues --- 0.35185 0.36040 0.36144 0.38803 0.38925 Eigenvalues --- 0.40708 0.40973 0.43192 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.57101 -0.55873 -0.17476 0.16851 0.15117 D35 R5 D15 D19 D51 1 -0.14530 0.13143 -0.12052 0.11259 -0.10733 RFO step: Lambda0=3.835053736D-09 Lambda=-9.89630156D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087137 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07612 0.00000 0.00000 0.00002 0.00002 2.07614 R2 2.07495 0.00000 0.00000 0.00001 0.00001 2.07496 R3 2.69214 -0.00004 0.00000 -0.00032 -0.00032 2.69182 R4 2.69181 -0.00005 0.00000 0.00013 0.00013 2.69194 R5 2.62521 0.00000 0.00000 0.00002 0.00002 2.62523 R6 2.03587 -0.00001 0.00000 -0.00018 -0.00018 2.03569 R7 2.63276 -0.00003 0.00000 -0.00077 -0.00077 2.63199 R8 4.37096 0.00000 0.00000 0.00645 0.00645 4.37741 R9 2.03563 0.00001 0.00000 0.00017 0.00017 2.03580 R10 2.63170 0.00000 0.00000 0.00073 0.00073 2.63242 R11 4.38068 -0.00002 0.00000 -0.00674 -0.00674 4.37395 R12 4.44591 -0.00002 0.00000 0.00032 0.00032 4.44623 R13 4.44607 0.00000 0.00000 -0.00021 -0.00021 4.44586 R14 2.62062 -0.00004 0.00000 -0.00043 -0.00043 2.62019 R15 2.66029 -0.00001 0.00000 -0.00002 -0.00002 2.66027 R16 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R17 2.86337 -0.00002 0.00000 -0.00031 -0.00031 2.86306 R18 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R19 2.62001 0.00005 0.00000 0.00045 0.00045 2.62046 R20 2.86293 0.00001 0.00000 0.00031 0.00031 2.86323 R21 2.05802 0.00000 0.00000 0.00003 0.00003 2.05805 R22 2.05662 0.00000 0.00000 -0.00004 -0.00004 2.05657 R23 2.07021 0.00001 0.00000 0.00010 0.00010 2.07031 R24 2.07657 0.00000 0.00000 0.00006 0.00006 2.07662 R25 2.94449 0.00000 0.00000 0.00002 0.00002 2.94451 R26 2.07032 0.00000 0.00000 -0.00007 -0.00007 2.07026 R27 2.07665 -0.00001 0.00000 -0.00007 -0.00007 2.07658 A1 1.92086 0.00000 0.00000 0.00002 0.00002 1.92088 A2 1.91773 0.00000 0.00000 0.00023 0.00023 1.91796 A3 1.91805 0.00000 0.00000 -0.00024 -0.00024 1.91782 A4 1.91603 0.00000 0.00000 0.00017 0.00017 1.91620 A5 1.91629 -0.00001 0.00000 -0.00019 -0.00019 1.91610 A6 1.87435 0.00001 0.00000 0.00001 0.00001 1.87437 A7 2.21758 0.00001 0.00000 0.00124 0.00124 2.21882 A8 1.90182 0.00001 0.00000 0.00075 0.00075 1.90256 A9 1.86540 -0.00001 0.00000 -0.00152 -0.00152 1.86388 A10 1.99404 0.00000 0.00000 0.00072 0.00072 1.99476 A11 1.54580 -0.00001 0.00000 -0.00236 -0.00236 1.54345 A12 1.86579 0.00000 0.00000 -0.00041 -0.00041 1.86538 A13 2.21924 0.00000 0.00000 -0.00105 -0.00105 2.21819 A14 1.90289 -0.00003 0.00000 -0.00080 -0.00080 1.90209 A15 1.86322 0.00001 0.00000 0.00152 0.00152 1.86474 A16 1.99510 0.00001 0.00000 -0.00077 -0.00077 1.99433 A17 1.54251 0.00001 0.00000 0.00221 0.00221 1.54472 A18 1.86524 0.00002 0.00000 0.00047 0.00047 1.86570 A19 1.82326 0.00000 0.00000 -0.00027 -0.00027 1.82299 A20 1.82272 0.00000 0.00000 0.00020 0.00020 1.82292 A21 1.05418 0.00001 0.00000 0.00003 0.00003 1.05420 A22 1.86540 0.00001 0.00000 0.00017 0.00017 1.86557 A23 1.86560 0.00000 0.00000 -0.00012 -0.00012 1.86548 A24 2.06705 0.00002 0.00000 0.00049 0.00049 2.06754 A25 2.09955 -0.00001 0.00000 -0.00021 -0.00022 2.09933 A26 2.09059 -0.00001 0.00000 -0.00007 -0.00007 2.09052 A27 1.72831 0.00000 0.00000 -0.00135 -0.00135 1.72696 A28 1.63698 0.00000 0.00000 -0.00135 -0.00135 1.63563 A29 1.73937 -0.00001 0.00000 -0.00027 -0.00027 1.73909 A30 2.09816 0.00001 0.00000 0.00071 0.00071 2.09887 A31 2.08068 0.00000 0.00000 0.00026 0.00026 2.08093 A32 2.01617 0.00000 0.00000 0.00036 0.00035 2.01653 A33 1.72636 0.00000 0.00000 0.00133 0.00133 1.72769 A34 1.63484 0.00000 0.00000 0.00138 0.00138 1.63622 A35 1.73922 0.00001 0.00000 0.00009 0.00009 1.73931 A36 2.09918 0.00000 0.00000 -0.00063 -0.00063 2.09855 A37 2.08104 0.00000 0.00000 -0.00029 -0.00029 2.08075 A38 2.01665 0.00000 0.00000 -0.00031 -0.00031 2.01634 A39 2.06778 -0.00002 0.00000 -0.00052 -0.00052 2.06726 A40 2.09047 0.00001 0.00000 0.00009 0.00009 2.09057 A41 2.09923 0.00001 0.00000 0.00022 0.00022 2.09944 A42 1.91116 0.00000 0.00000 0.00004 0.00004 1.91119 A43 1.87920 0.00000 0.00000 0.00022 0.00022 1.87942 A44 1.96760 0.00000 0.00000 -0.00009 -0.00009 1.96751 A45 1.84435 0.00000 0.00000 -0.00015 -0.00015 1.84420 A46 1.94882 0.00000 0.00000 0.00006 0.00006 1.94889 A47 1.90733 0.00000 0.00000 -0.00008 -0.00008 1.90725 A48 2.15590 0.00000 0.00000 0.00015 0.00015 2.15604 A49 1.96747 0.00000 0.00000 0.00005 0.00005 1.96752 A50 1.91116 -0.00001 0.00000 -0.00007 -0.00007 1.91109 A51 1.87955 0.00000 0.00000 -0.00017 -0.00017 1.87938 A52 1.94889 0.00000 0.00000 0.00000 0.00000 1.94889 A53 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A54 1.84412 0.00000 0.00000 0.00017 0.00017 1.84428 A55 2.15631 -0.00001 0.00000 -0.00022 -0.00022 2.15609 D1 2.59566 -0.00001 0.00000 -0.00035 -0.00035 2.59532 D2 -2.59511 -0.00001 0.00000 -0.00033 -0.00033 -2.59544 D3 -1.57561 -0.00001 0.00000 0.00003 0.00003 -1.57558 D4 -0.48319 -0.00001 0.00000 0.00004 0.00004 -0.48315 D5 0.48322 0.00000 0.00000 0.00004 0.00004 0.48325 D6 1.57563 0.00000 0.00000 0.00005 0.00005 1.57568 D7 1.92934 0.00000 0.00000 -0.00073 -0.00073 1.92861 D8 -2.23903 0.00000 0.00000 -0.00045 -0.00045 -2.23948 D9 -0.15638 0.00000 0.00000 -0.00058 -0.00058 -0.15696 D10 -1.92827 -0.00001 0.00000 -0.00078 -0.00078 -1.92906 D11 2.23972 -0.00001 0.00000 -0.00053 -0.00053 2.23919 D12 0.15724 -0.00001 0.00000 -0.00063 -0.00063 0.15661 D13 -0.00529 0.00003 0.00000 0.00744 0.00744 0.00215 D14 2.50575 0.00000 0.00000 0.00276 0.00277 2.50851 D15 -1.76833 0.00002 0.00000 0.00371 0.00371 -1.76462 D16 -2.50963 0.00001 0.00000 0.00270 0.00269 -2.50694 D17 0.00141 -0.00002 0.00000 -0.00198 -0.00198 -0.00057 D18 2.01051 -0.00001 0.00000 -0.00104 -0.00104 2.00947 D19 1.76320 0.00001 0.00000 0.00360 0.00360 1.76680 D20 -2.00895 -0.00002 0.00000 -0.00108 -0.00108 -2.01002 D21 0.00016 -0.00001 0.00000 -0.00014 -0.00014 0.00002 D22 -0.09907 0.00001 0.00000 0.00160 0.00160 -0.09747 D23 -2.69291 -0.00001 0.00000 -0.00269 -0.00269 -2.69559 D24 1.91104 0.00001 0.00000 -0.00002 -0.00002 1.91101 D25 -0.98677 0.00000 0.00000 0.00024 0.00024 -0.98653 D26 1.13229 0.00001 0.00000 0.00043 0.00043 1.13272 D27 -3.11420 0.00001 0.00000 0.00045 0.00045 -3.11374 D28 1.25578 0.00000 0.00000 0.00038 0.00038 1.25617 D29 -2.90834 0.00001 0.00000 0.00057 0.00057 -2.90776 D30 -0.87164 0.00001 0.00000 0.00059 0.00059 -0.87105 D31 -3.02117 0.00000 0.00000 0.00033 0.00033 -3.02084 D32 -0.90211 0.00001 0.00000 0.00052 0.00052 -0.90159 D33 1.13459 0.00000 0.00000 0.00054 0.00054 1.13513 D34 0.09682 0.00001 0.00000 0.00157 0.00157 0.09839 D35 2.69665 -0.00001 0.00000 -0.00256 -0.00256 2.69410 D36 -1.91098 0.00001 0.00000 -0.00005 -0.00005 -1.91104 D37 0.98625 0.00000 0.00000 0.00029 0.00029 0.98654 D38 -1.13305 0.00001 0.00000 0.00040 0.00040 -1.13265 D39 3.11344 0.00001 0.00000 0.00040 0.00040 3.11384 D40 -1.25642 0.00000 0.00000 0.00029 0.00029 -1.25613 D41 2.90746 0.00000 0.00000 0.00041 0.00041 2.90787 D42 0.87077 0.00000 0.00000 0.00040 0.00040 0.87117 D43 3.02055 -0.00001 0.00000 0.00034 0.00034 3.02088 D44 0.90125 -0.00001 0.00000 0.00045 0.00045 0.90170 D45 -1.13545 -0.00001 0.00000 0.00045 0.00045 -1.13500 D46 1.26479 0.00001 0.00000 0.00134 0.00134 1.26613 D47 -0.45609 0.00000 0.00000 0.00096 0.00096 -0.45514 D48 -1.26725 0.00000 0.00000 0.00134 0.00134 -1.26591 D49 0.45454 0.00000 0.00000 0.00092 0.00092 0.45547 D50 1.13902 0.00001 0.00000 -0.00018 -0.00018 1.13885 D51 -0.60259 0.00001 0.00000 0.00207 0.00207 -0.60052 D52 2.99721 0.00000 0.00000 -0.00127 -0.00127 2.99594 D53 -1.75906 0.00001 0.00000 -0.00113 -0.00113 -1.76020 D54 2.78251 0.00000 0.00000 0.00112 0.00112 2.78363 D55 0.09912 -0.00001 0.00000 -0.00223 -0.00223 0.09690 D56 0.00136 -0.00001 0.00000 -0.00194 -0.00194 -0.00058 D57 -2.89934 -0.00001 0.00000 -0.00101 -0.00101 -2.90035 D58 2.90073 -0.00001 0.00000 -0.00101 -0.00101 2.89972 D59 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D60 0.95913 0.00000 0.00000 -0.00029 -0.00029 0.95883 D61 2.95633 0.00000 0.00000 -0.00033 -0.00033 2.95600 D62 -1.22175 0.00000 0.00000 -0.00034 -0.00034 -1.22208 D63 2.75227 0.00000 0.00000 -0.00256 -0.00256 2.74970 D64 -1.53371 0.00000 0.00000 -0.00260 -0.00260 -1.53632 D65 0.57139 0.00000 0.00000 -0.00261 -0.00261 0.56879 D66 -0.83139 0.00001 0.00000 0.00063 0.00063 -0.83076 D67 1.16581 0.00001 0.00000 0.00059 0.00059 1.16641 D68 -3.01227 0.00001 0.00000 0.00059 0.00059 -3.01168 D69 -1.13860 0.00001 0.00000 -0.00021 -0.00021 -1.13882 D70 1.76085 0.00000 0.00000 -0.00116 -0.00116 1.75969 D71 0.59954 0.00000 0.00000 0.00208 0.00208 0.60162 D72 -2.78419 0.00000 0.00000 0.00113 0.00113 -2.78306 D73 -2.99551 0.00000 0.00000 -0.00106 -0.00106 -2.99657 D74 -0.09606 -0.00001 0.00000 -0.00201 -0.00201 -0.09807 D75 1.22246 0.00000 0.00000 -0.00033 -0.00033 1.22213 D76 -0.95841 0.00000 0.00000 -0.00032 -0.00032 -0.95872 D77 -2.95553 0.00000 0.00000 -0.00038 -0.00038 -2.95591 D78 -0.56729 0.00000 0.00000 -0.00261 -0.00261 -0.56990 D79 -2.74816 0.00000 0.00000 -0.00259 -0.00259 -2.75076 D80 1.53790 0.00000 0.00000 -0.00266 -0.00266 1.53524 D81 3.01183 0.00001 0.00000 0.00040 0.00040 3.01223 D82 0.83096 0.00001 0.00000 0.00042 0.00042 0.83138 D83 -1.16617 0.00001 0.00000 0.00036 0.00036 -1.16581 D84 -1.76868 0.00000 0.00000 -0.00207 -0.00207 -1.77074 D85 2.49500 0.00000 0.00000 -0.00226 -0.00226 2.49273 D86 0.42303 0.00000 0.00000 -0.00211 -0.00211 0.42092 D87 -0.00219 0.00000 0.00000 0.00273 0.00273 0.00054 D88 2.15796 -0.00001 0.00000 0.00267 0.00267 2.16063 D89 -2.09144 0.00000 0.00000 0.00289 0.00289 -2.08855 D90 -2.16237 0.00000 0.00000 0.00270 0.00270 -2.15968 D91 -0.00222 0.00000 0.00000 0.00264 0.00264 0.00042 D92 2.03156 0.00000 0.00000 0.00286 0.00286 2.03442 D93 2.08674 0.00000 0.00000 0.00289 0.00289 2.08963 D94 -2.03630 0.00000 0.00000 0.00283 0.00283 -2.03346 D95 -0.00251 0.00000 0.00000 0.00305 0.00305 0.00054 D96 1.77204 0.00000 0.00000 -0.00207 -0.00207 1.76997 D97 -0.41955 0.00001 0.00000 -0.00209 -0.00209 -0.42164 D98 -2.49133 0.00001 0.00000 -0.00222 -0.00222 -2.49356 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003559 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-4.928976D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432342 -0.002219 0.333843 2 6 0 -0.739475 -0.692815 -0.999888 3 6 0 -0.739837 0.696394 -0.996530 4 1 0 -2.266577 -0.004650 1.419911 5 1 0 -0.458412 -1.341011 -1.813090 6 1 0 -0.460708 1.348153 -1.807620 7 1 0 -3.508774 -0.002433 0.117184 8 8 0 -1.823760 1.147402 -0.246728 9 8 0 -1.822379 -1.148554 -0.251903 10 6 0 2.118955 -0.701143 -0.658313 11 6 0 1.177417 -1.364235 0.113906 12 6 0 1.174721 1.364791 0.119290 13 6 0 2.117918 0.706607 -0.655356 14 1 0 2.684945 -1.239633 -1.416003 15 1 0 2.683131 1.249147 -1.410714 16 6 0 0.729996 -0.781926 1.439107 17 1 0 -0.252660 -1.187624 1.703777 18 1 0 1.419603 -1.145827 2.213446 19 6 0 0.728851 0.776240 1.442358 20 1 0 -0.254263 1.179373 1.709117 21 1 0 1.418322 1.137960 2.217811 22 1 0 1.071778 2.445113 0.027687 23 1 0 1.075687 -2.444230 0.017339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263086 0.000000 3 C 2.263300 1.389213 0.000000 4 H 1.098648 2.942964 2.943057 0.000000 5 H 3.209063 1.077243 2.212914 3.937971 0.000000 6 H 3.208848 2.212621 1.077298 3.938044 2.689171 7 H 1.098020 3.064881 3.065246 1.800044 3.849995 8 O 1.424452 2.264800 1.393019 2.073884 3.241892 9 O 1.424513 1.392788 2.264994 2.073835 2.082006 10 C 4.710326 2.878779 3.200029 4.902755 2.895818 11 C 3.864430 2.316424 3.025743 3.926221 2.527803 12 C 3.863373 3.024971 2.314593 3.925495 3.704400 13 C 4.710182 3.200278 2.878066 4.902694 3.488634 14 H 5.547953 3.492680 3.956423 5.838249 3.169960 15 H 5.547743 3.956542 3.491961 5.838154 4.091469 16 C 3.439467 2.848856 3.205957 3.095800 3.507374 17 H 2.834240 2.791349 3.328441 2.352843 3.526218 18 H 4.436015 3.897737 4.284962 3.939531 4.447250 19 C 3.439178 3.206037 2.848086 3.095623 4.060824 20 H 2.834001 3.328548 2.790981 2.352648 4.335892 21 H 4.435871 4.285022 3.896744 3.939629 5.090736 22 H 4.285092 3.766050 2.718268 4.368550 4.479361 23 H 4.286008 2.719746 3.766639 4.369152 2.630783 6 7 8 9 10 6 H 0.000000 7 H 3.849631 0.000000 8 O 2.081969 2.072155 0.000000 9 O 3.241596 2.072136 2.295962 0.000000 10 C 3.489296 5.723716 4.373960 3.987413 0.000000 11 C 3.705775 4.880052 3.930069 3.029705 1.386545 12 C 2.527427 4.878979 3.028550 3.929032 2.400902 13 C 2.896309 5.723567 3.987242 4.373824 1.407753 14 H 4.092082 6.499499 5.233885 4.656113 1.088306 15 H 3.170341 6.499278 4.655886 5.233682 2.165186 16 C 4.061558 4.508022 3.617460 3.083594 2.516924 17 H 4.336284 3.811067 3.424203 2.508033 3.382409 18 H 5.091609 5.476364 4.672340 4.072886 2.988953 19 C 3.507777 4.507758 3.083277 3.617198 2.920252 20 H 3.526833 3.810873 2.507922 3.424008 3.843597 21 H 4.447363 5.476258 4.072486 4.672234 3.485008 22 H 2.630624 5.194222 3.184885 4.622634 3.386163 23 H 4.480308 5.195154 4.623456 3.185915 2.140856 11 12 13 14 15 11 C 0.000000 12 C 2.729033 0.000000 13 C 2.400977 1.386688 0.000000 14 H 2.151462 3.379486 2.165168 0.000000 15 H 3.379557 2.151647 1.088292 2.488786 0.000000 16 C 1.515067 2.558924 2.920416 3.490412 4.007676 17 H 2.145693 3.326084 3.843599 4.285470 4.925116 18 H 2.124717 3.278515 3.485567 3.844839 4.524040 19 C 2.558833 1.515158 2.516895 4.007527 3.490397 20 H 3.326312 2.145677 3.382527 4.925131 4.285615 21 H 3.278022 2.124756 2.988409 4.523482 3.844255 22 H 3.811787 1.089074 2.140878 4.273628 2.468965 23 H 1.089065 3.811672 3.386227 2.468852 4.273668 16 17 18 19 20 16 C 0.000000 17 H 1.095561 0.000000 18 H 1.098901 1.748706 0.000000 19 C 1.558169 2.210987 2.183130 0.000000 20 H 2.210965 2.367003 2.909078 1.095533 0.000000 21 H 2.183147 2.909424 2.283792 1.098881 1.748722 22 H 3.538742 4.214283 4.218219 2.214505 2.487507 23 H 2.214539 2.487496 2.574299 3.538700 4.214426 21 22 23 21 H 0.000000 22 H 2.573983 0.000000 23 H 4.218004 4.889355 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404856 -0.000494 0.418225 2 6 0 -0.758706 -0.694005 -0.971304 3 6 0 -0.758378 0.695207 -0.970167 4 1 0 -2.202180 -0.001274 1.498017 5 1 0 -0.505785 -1.343626 -1.792569 6 1 0 -0.506780 1.345545 -1.791344 7 1 0 -3.488046 -0.000549 0.238372 8 8 0 -1.815935 1.147916 -0.184592 9 8 0 -1.815681 -1.148045 -0.186123 10 6 0 2.109700 -0.703128 -0.727315 11 6 0 1.194748 -1.364549 0.077603 12 6 0 1.193366 1.364483 0.078691 13 6 0 2.109347 0.704625 -0.726586 14 1 0 2.649320 -1.243088 -1.502985 15 1 0 2.648716 1.245698 -1.501635 16 6 0 0.792985 -0.779922 1.416343 17 1 0 -0.180249 -1.184738 1.714994 18 1 0 1.508427 -1.142914 2.167317 19 6 0 0.792596 0.778247 1.417128 20 1 0 -0.180691 1.182265 1.716583 21 1 0 1.508240 1.140878 2.168055 22 1 0 1.087808 2.444705 -0.011087 23 1 0 1.089340 -2.444649 -0.013707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100954 1.0126380 0.9485737 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 650.5174939476 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_exotsB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001290 0.000006 -0.000305 Ang= -0.15 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) = -500.488668875 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024181 0.000005495 -0.000015570 2 6 0.000064266 -0.000026212 0.000028399 3 6 -0.000053256 0.000016515 -0.000011759 4 1 0.000013054 0.000001037 0.000003244 5 1 -0.000015627 -0.000000765 -0.000014666 6 1 0.000010069 -0.000001726 0.000008643 7 1 0.000000162 0.000004502 -0.000000592 8 8 0.000003855 -0.000023698 0.000015264 9 8 -0.000018847 0.000029702 0.000000797 10 6 0.000037878 0.000015034 -0.000012670 11 6 -0.000052397 -0.000010118 -0.000008850 12 6 0.000027499 -0.000014827 0.000005124 13 6 -0.000030457 -0.000002435 0.000010702 14 1 0.000000761 0.000001902 0.000000630 15 1 -0.000001870 0.000000385 -0.000002548 16 6 0.000005058 0.000001540 0.000025590 17 1 -0.000003039 -0.000002353 -0.000021597 18 1 -0.000006041 0.000001795 0.000001607 19 6 0.000001847 0.000005447 -0.000003932 20 1 -0.000014398 0.000003214 -0.000007633 21 1 -0.000000156 -0.000000224 0.000001176 22 1 -0.000007796 -0.000001550 -0.000006470 23 1 0.000015255 -0.000002662 0.000005110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064266 RMS 0.000017583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027570 RMS 0.000005427 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 --- -0.03896 0.00104 0.00110 0.00219 0.00481 Eigenvalues --- 0.00518 0.01369 0.01407 0.01472 0.01492 Eigenvalues --- 0.01789 0.01989 0.02303 0.02351 0.02529 Eigenvalues --- 0.02900 0.03115 0.03312 0.03339 0.03730 Eigenvalues --- 0.04110 0.04285 0.04728 0.04994 0.05274 Eigenvalues --- 0.05289 0.05448 0.05456 0.06148 0.06463 Eigenvalues --- 0.08228 0.08333 0.08878 0.09346 0.11188 Eigenvalues --- 0.11771 0.12156 0.12720 0.15488 0.16204 Eigenvalues --- 0.16908 0.18906 0.23028 0.23911 0.25532 Eigenvalues --- 0.26020 0.27567 0.28226 0.29805 0.30388 Eigenvalues --- 0.30982 0.32064 0.33292 0.33986 0.35162 Eigenvalues --- 0.35185 0.36041 0.36144 0.38808 0.38926 Eigenvalues --- 0.40738 0.40977 0.43192 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56504 -0.56439 -0.17260 0.17100 0.15051 D35 R5 D15 D19 D51 1 -0.14928 0.13129 -0.11683 0.11499 -0.10607 RFO step: Lambda0=5.669256346D-09 Lambda=-2.41077167D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052392 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R2 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 R3 2.69182 -0.00003 0.00000 -0.00004 -0.00004 2.69179 R4 2.69194 -0.00002 0.00000 -0.00015 -0.00015 2.69179 R5 2.62523 0.00000 0.00000 0.00001 0.00001 2.62524 R6 2.03569 0.00001 0.00000 0.00005 0.00005 2.03575 R7 2.63199 0.00000 0.00000 0.00020 0.00020 2.63219 R8 4.37741 -0.00001 0.00000 -0.00150 -0.00150 4.37591 R9 2.03580 -0.00001 0.00000 -0.00005 -0.00005 2.03575 R10 2.63242 -0.00001 0.00000 -0.00023 -0.00023 2.63220 R11 4.37395 0.00000 0.00000 0.00194 0.00194 4.37588 R12 4.44623 0.00000 0.00000 -0.00459 -0.00459 4.44163 R13 4.44586 -0.00001 0.00000 -0.00415 -0.00415 4.44172 R14 2.62019 0.00003 0.00000 0.00011 0.00011 2.62030 R15 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R16 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R17 2.86306 0.00001 0.00000 0.00010 0.00010 2.86316 R18 2.05803 0.00000 0.00000 0.00001 0.00001 2.05805 R19 2.62046 -0.00002 0.00000 -0.00016 -0.00016 2.62030 R20 2.86323 -0.00001 0.00000 -0.00007 -0.00007 2.86316 R21 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R22 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R23 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R24 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 R25 2.94451 0.00000 0.00000 0.00002 0.00002 2.94453 R26 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R27 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 A1 1.92088 0.00000 0.00000 0.00003 0.00003 1.92090 A2 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A3 1.91782 0.00000 0.00000 0.00008 0.00008 1.91789 A4 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A5 1.91610 0.00000 0.00000 0.00005 0.00005 1.91615 A6 1.87437 0.00000 0.00000 -0.00004 -0.00004 1.87433 A7 2.21882 0.00000 0.00000 -0.00029 -0.00029 2.21853 A8 1.90256 -0.00001 0.00000 -0.00028 -0.00028 1.90228 A9 1.86388 0.00000 0.00000 0.00041 0.00041 1.86429 A10 1.99476 0.00001 0.00000 -0.00023 -0.00023 1.99453 A11 1.54345 0.00000 0.00000 0.00072 0.00072 1.54417 A12 1.86538 0.00001 0.00000 0.00015 0.00015 1.86552 A13 2.21819 0.00000 0.00000 0.00034 0.00034 2.21852 A14 1.90209 0.00000 0.00000 0.00019 0.00019 1.90228 A15 1.86474 -0.00001 0.00000 -0.00044 -0.00044 1.86430 A16 1.99433 0.00000 0.00000 0.00020 0.00020 1.99453 A17 1.54472 0.00000 0.00000 -0.00055 -0.00055 1.54417 A18 1.86570 0.00000 0.00000 -0.00018 -0.00018 1.86552 A19 1.82299 0.00000 0.00000 0.00077 0.00077 1.82375 A20 1.82292 0.00000 0.00000 0.00083 0.00083 1.82375 A21 1.05420 0.00000 0.00000 0.00118 0.00118 1.05538 A22 1.86557 0.00000 0.00000 -0.00011 -0.00011 1.86546 A23 1.86548 0.00000 0.00000 -0.00001 -0.00001 1.86546 A24 2.06754 -0.00001 0.00000 -0.00012 -0.00012 2.06741 A25 2.09933 0.00001 0.00000 0.00005 0.00005 2.09939 A26 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A27 1.72696 0.00000 0.00000 0.00040 0.00040 1.72735 A28 1.63563 0.00000 0.00000 0.00012 0.00012 1.63575 A29 1.73909 0.00001 0.00000 0.00018 0.00018 1.73927 A30 2.09887 0.00000 0.00000 -0.00009 -0.00009 2.09878 A31 2.08093 0.00000 0.00000 -0.00012 -0.00012 2.08082 A32 2.01653 0.00000 0.00000 -0.00010 -0.00010 2.01643 A33 1.72769 0.00000 0.00000 -0.00033 -0.00033 1.72736 A34 1.63622 0.00000 0.00000 -0.00046 -0.00047 1.63576 A35 1.73931 0.00000 0.00000 -0.00004 -0.00004 1.73927 A36 2.09855 0.00000 0.00000 0.00022 0.00022 2.09877 A37 2.08075 0.00000 0.00000 0.00007 0.00007 2.08082 A38 2.01634 0.00000 0.00000 0.00008 0.00008 2.01642 A39 2.06726 0.00001 0.00000 0.00015 0.00015 2.06741 A40 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A41 2.09944 -0.00001 0.00000 -0.00006 -0.00006 2.09939 A42 1.91119 0.00000 0.00000 -0.00020 -0.00020 1.91099 A43 1.87942 0.00000 0.00000 0.00006 0.00006 1.87947 A44 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A45 1.84420 0.00000 0.00000 0.00007 0.00007 1.84427 A46 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A47 1.90725 0.00000 0.00000 0.00004 0.00004 1.90728 A48 2.15604 0.00000 0.00000 -0.00025 -0.00025 2.15579 A49 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A50 1.91109 0.00000 0.00000 -0.00009 -0.00009 1.91100 A51 1.87938 0.00000 0.00000 0.00008 0.00008 1.87946 A52 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A53 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A54 1.84428 0.00000 0.00000 0.00000 0.00000 1.84428 A55 2.15609 0.00000 0.00000 -0.00033 -0.00033 2.15576 D1 2.59532 0.00000 0.00000 -0.00067 -0.00067 2.59464 D2 -2.59544 0.00001 0.00000 0.00081 0.00081 -2.59463 D3 -1.57558 0.00000 0.00000 -0.00076 -0.00076 -1.57634 D4 -0.48315 0.00000 0.00000 0.00072 0.00072 -0.48243 D5 0.48325 0.00000 0.00000 -0.00080 -0.00080 0.48245 D6 1.57568 0.00001 0.00000 0.00068 0.00068 1.57636 D7 1.92861 0.00000 0.00000 -0.00109 -0.00109 1.92752 D8 -2.23948 0.00000 0.00000 -0.00113 -0.00113 -2.24061 D9 -0.15696 0.00000 0.00000 -0.00112 -0.00112 -0.15809 D10 -1.92906 0.00000 0.00000 0.00154 0.00154 -1.92751 D11 2.23919 0.00000 0.00000 0.00143 0.00143 2.24062 D12 0.15661 0.00000 0.00000 0.00148 0.00148 0.15809 D13 0.00215 -0.00001 0.00000 -0.00214 -0.00214 0.00001 D14 2.50851 -0.00001 0.00000 -0.00085 -0.00085 2.50767 D15 -1.76462 -0.00001 0.00000 -0.00119 -0.00119 -1.76581 D16 -2.50694 0.00000 0.00000 -0.00071 -0.00071 -2.50765 D17 -0.00057 0.00001 0.00000 0.00058 0.00058 0.00001 D18 2.00947 0.00001 0.00000 0.00024 0.00024 2.00971 D19 1.76680 0.00000 0.00000 -0.00096 -0.00096 1.76584 D20 -2.01002 0.00000 0.00000 0.00033 0.00033 -2.00969 D21 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D22 -0.09747 -0.00001 0.00000 -0.00127 -0.00127 -0.09874 D23 -2.69559 0.00001 0.00000 -0.00003 -0.00003 -2.69562 D24 1.91101 0.00000 0.00000 -0.00085 -0.00085 1.91016 D25 -0.98653 0.00000 0.00000 0.00002 0.00002 -0.98652 D26 1.13272 0.00000 0.00000 0.00002 0.00002 1.13274 D27 -3.11374 0.00000 0.00000 -0.00003 -0.00003 -3.11377 D28 1.25617 0.00000 0.00000 0.00006 0.00006 1.25622 D29 -2.90776 0.00000 0.00000 0.00006 0.00006 -2.90771 D30 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87103 D31 -3.02084 0.00001 0.00000 0.00006 0.00006 -3.02078 D32 -0.90159 0.00001 0.00000 0.00007 0.00007 -0.90152 D33 1.13513 0.00001 0.00000 0.00002 0.00002 1.13515 D34 0.09839 -0.00001 0.00000 0.00035 0.00035 0.09873 D35 2.69410 0.00000 0.00000 0.00151 0.00151 2.69560 D36 -1.91104 0.00000 0.00000 0.00085 0.00085 -1.91018 D37 0.98654 0.00000 0.00000 -0.00004 -0.00004 0.98649 D38 -1.13265 -0.00001 0.00000 -0.00011 -0.00011 -1.13276 D39 3.11384 0.00000 0.00000 -0.00008 -0.00008 3.11376 D40 -1.25613 0.00000 0.00000 -0.00011 -0.00011 -1.25624 D41 2.90787 0.00000 0.00000 -0.00017 -0.00017 2.90770 D42 0.87117 0.00000 0.00000 -0.00014 -0.00014 0.87103 D43 3.02088 0.00000 0.00000 -0.00012 -0.00012 3.02076 D44 0.90170 0.00000 0.00000 -0.00018 -0.00018 0.90151 D45 -1.13500 0.00000 0.00000 -0.00016 -0.00016 -1.13516 D46 1.26613 0.00000 0.00000 0.00150 0.00150 1.26763 D47 -0.45514 0.00000 0.00000 0.00074 0.00074 -0.45439 D48 -1.26591 0.00000 0.00000 -0.00172 -0.00172 -1.26763 D49 0.45547 0.00000 0.00000 -0.00107 -0.00106 0.45440 D50 1.13885 0.00000 0.00000 -0.00003 -0.00003 1.13882 D51 -0.60052 0.00000 0.00000 -0.00040 -0.00040 -0.60091 D52 2.99594 0.00000 0.00000 0.00040 0.00040 2.99633 D53 -1.76020 0.00000 0.00000 0.00020 0.00020 -1.76000 D54 2.78363 0.00000 0.00000 -0.00017 -0.00017 2.78346 D55 0.09690 0.00001 0.00000 0.00062 0.00062 0.09752 D56 -0.00058 0.00001 0.00000 0.00057 0.00057 -0.00001 D57 -2.90035 0.00000 0.00000 0.00028 0.00028 -2.90008 D58 2.89972 0.00000 0.00000 0.00035 0.00035 2.90007 D59 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D60 0.95883 0.00000 0.00000 -0.00022 -0.00022 0.95861 D61 2.95600 0.00000 0.00000 -0.00021 -0.00021 2.95579 D62 -1.22208 0.00000 0.00000 -0.00012 -0.00012 -1.22220 D63 2.74970 0.00000 0.00000 0.00030 0.00030 2.75000 D64 -1.53632 0.00000 0.00000 0.00032 0.00032 -1.53600 D65 0.56879 0.00000 0.00000 0.00040 0.00040 0.56919 D66 -0.83076 -0.00001 0.00000 -0.00047 -0.00047 -0.83122 D67 1.16641 -0.00001 0.00000 -0.00045 -0.00045 1.16595 D68 -3.01168 -0.00001 0.00000 -0.00036 -0.00036 -3.01204 D69 -1.13882 0.00000 0.00000 0.00001 0.00001 -1.13881 D70 1.75969 0.00000 0.00000 0.00030 0.00030 1.76000 D71 0.60162 0.00000 0.00000 -0.00069 -0.00069 0.60093 D72 -2.78306 0.00000 0.00000 -0.00039 -0.00039 -2.78345 D73 -2.99657 0.00000 0.00000 0.00024 0.00024 -2.99633 D74 -0.09807 0.00000 0.00000 0.00054 0.00054 -0.09753 D75 1.22213 0.00000 0.00000 0.00006 0.00006 1.22219 D76 -0.95872 0.00000 0.00000 0.00010 0.00010 -0.95863 D77 -2.95591 0.00000 0.00000 0.00010 0.00010 -2.95581 D78 -0.56990 0.00000 0.00000 0.00069 0.00069 -0.56922 D79 -2.75076 0.00000 0.00000 0.00072 0.00072 -2.75003 D80 1.53524 0.00000 0.00000 0.00073 0.00073 1.53597 D81 3.01223 0.00000 0.00000 -0.00020 -0.00020 3.01203 D82 0.83138 0.00000 0.00000 -0.00017 -0.00017 0.83121 D83 -1.16581 0.00000 0.00000 -0.00016 -0.00016 -1.16597 D84 -1.77074 0.00000 0.00000 -0.00051 -0.00051 -1.77126 D85 2.49273 0.00000 0.00000 -0.00052 -0.00052 2.49221 D86 0.42092 -0.00001 0.00000 -0.00063 -0.00063 0.42029 D87 0.00054 0.00000 0.00000 -0.00053 -0.00053 0.00001 D88 2.16063 0.00000 0.00000 -0.00062 -0.00062 2.16001 D89 -2.08855 0.00000 0.00000 -0.00062 -0.00062 -2.08917 D90 -2.15968 0.00000 0.00000 -0.00029 -0.00029 -2.15997 D91 0.00042 0.00000 0.00000 -0.00039 -0.00039 0.00002 D92 2.03442 0.00000 0.00000 -0.00038 -0.00039 2.03404 D93 2.08963 0.00000 0.00000 -0.00042 -0.00042 2.08921 D94 -2.03346 0.00000 0.00000 -0.00052 -0.00052 -2.03398 D95 0.00054 0.00000 0.00000 -0.00052 -0.00052 0.00003 D96 1.76997 0.00000 0.00000 0.00127 0.00127 1.77124 D97 -0.42164 0.00000 0.00000 0.00132 0.00132 -0.42032 D98 -2.49356 0.00000 0.00000 0.00132 0.00132 -2.49223 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003876 0.001800 NO RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-1.177028D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431676 -0.002421 0.334271 2 6 0 -0.739214 -0.693023 -0.999994 3 6 0 -0.740136 0.696192 -0.996986 4 1 0 -2.264526 -0.004665 1.420146 5 1 0 -0.458696 -1.341080 -1.813533 6 1 0 -0.460490 1.348132 -1.807717 7 1 0 -3.508359 -0.002670 0.118955 8 8 0 -1.823903 1.147167 -0.247161 9 8 0 -1.822383 -1.148676 -0.252140 10 6 0 2.118968 -0.701136 -0.658224 11 6 0 1.176943 -1.364078 0.113635 12 6 0 1.175130 1.364972 0.119515 13 6 0 2.118035 0.706615 -0.655187 14 1 0 2.685068 -1.239642 -1.415811 15 1 0 2.683418 1.249132 -1.410444 16 6 0 0.729499 -0.781791 1.438899 17 1 0 -0.253236 -1.187456 1.703264 18 1 0 1.418949 -1.145833 2.213291 19 6 0 0.728474 0.776383 1.442259 20 1 0 -0.254788 1.179609 1.708393 21 1 0 1.417468 1.137987 2.218198 22 1 0 1.072172 2.445277 0.027772 23 1 0 1.075420 -2.444112 0.017229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263100 0.000000 3 C 2.263098 1.389219 0.000000 4 H 1.098667 2.942361 2.942362 0.000000 5 H 3.209006 1.077271 2.212789 3.937474 0.000000 6 H 3.209000 2.212785 1.077271 3.937475 2.689219 7 H 1.098001 3.065419 3.065418 1.800062 3.850493 8 O 1.424432 2.264864 1.392899 2.073832 3.241710 9 O 1.424435 1.392896 2.264860 2.073835 2.081972 10 C 4.709736 2.878555 3.200275 4.900991 2.896311 11 C 3.863279 2.315631 3.025457 3.924116 2.527809 12 C 3.863280 3.025452 2.315618 3.924127 3.705237 13 C 4.709738 3.200274 2.878555 4.900997 3.489178 14 H 5.547483 3.492478 3.956626 5.836633 3.170445 15 H 5.547486 3.956621 3.492480 5.836642 4.092012 16 C 3.438116 2.848367 3.205900 3.093292 3.507552 17 H 2.832675 2.790743 3.328146 2.350412 3.526141 18 H 4.434571 3.897166 4.284925 3.936918 4.447356 19 C 3.438127 3.205911 2.848362 3.093311 4.061182 20 H 2.832711 3.328180 2.790759 2.350455 4.335829 21 H 4.434594 4.284932 3.897159 3.936955 5.091229 22 H 4.285104 3.766477 2.719171 4.367433 4.480006 23 H 4.285101 2.719183 3.766482 4.367415 2.630947 6 7 8 9 10 6 H 0.000000 7 H 3.850485 0.000000 8 O 2.081975 2.072090 0.000000 9 O 3.241700 2.072089 2.295849 0.000000 10 C 3.489188 5.723519 4.373949 3.987411 0.000000 11 C 3.705248 4.879090 3.929582 3.029216 1.386604 12 C 2.527797 4.879089 3.029206 3.929584 2.400940 13 C 2.896318 5.723521 3.987412 4.373951 1.407755 14 H 4.092028 6.499549 5.233872 4.656126 1.088299 15 H 3.170455 6.499551 4.656132 5.233870 2.165175 16 C 4.061177 4.506519 3.617118 3.083231 2.516953 17 H 4.335799 3.809144 3.423686 2.507455 3.382379 18 H 5.091233 5.474616 4.672019 4.072418 2.988876 19 C 3.507546 4.506529 3.083221 3.617141 2.920371 20 H 3.526152 3.809176 2.507463 3.423734 3.843540 21 H 4.447345 5.474640 4.072416 4.672048 3.485438 22 H 2.630931 5.194422 3.185581 4.623126 3.386190 23 H 4.480018 5.194422 4.623123 3.185589 2.140840 11 12 13 14 15 11 C 0.000000 12 C 2.729058 0.000000 13 C 2.400940 1.386603 0.000000 14 H 2.151541 3.379520 2.165177 0.000000 15 H 3.379519 2.151541 1.088299 2.488780 0.000000 16 C 1.515120 2.558897 2.920374 3.490450 4.007643 17 H 2.145584 3.326166 3.843531 4.285438 4.925046 18 H 2.124794 3.278336 3.485463 3.844767 4.523957 19 C 2.558894 1.515121 2.516949 4.007640 3.490446 20 H 3.326177 2.145590 3.382385 4.925056 4.285444 21 H 3.278318 2.124787 2.988849 4.523931 3.844740 22 H 3.811763 1.089070 2.140843 4.273638 2.468874 23 H 1.089071 3.811762 3.386189 2.468870 4.273636 16 17 18 19 20 16 C 0.000000 17 H 1.095546 0.000000 18 H 1.098886 1.748732 0.000000 19 C 1.558177 2.211005 2.183153 0.000000 20 H 2.211004 2.367071 2.909295 1.095546 0.000000 21 H 2.183153 2.909312 2.283825 1.098887 1.748735 22 H 3.538738 4.214348 4.218153 2.214522 2.487414 23 H 2.214524 2.487413 2.574146 3.538738 4.214362 21 22 23 21 H 0.000000 22 H 2.574141 0.000000 23 H 4.218139 4.889401 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404165 0.000004 0.418617 2 6 0 -0.758512 -0.694618 -0.970969 3 6 0 -0.758510 0.694601 -0.970976 4 1 0 -2.200149 0.000006 1.498175 5 1 0 -0.506233 -1.344625 -1.792162 6 1 0 -0.506238 1.344593 -1.792183 7 1 0 -3.487553 0.000005 0.240076 8 8 0 -1.815857 1.147924 -0.185685 9 8 0 -1.815864 -1.147925 -0.185681 10 6 0 2.109643 -0.703891 -0.726670 11 6 0 1.194047 -1.364529 0.078259 12 6 0 1.194048 1.364528 0.078216 13 6 0 2.109646 0.703864 -0.726689 14 1 0 2.649307 -1.244416 -1.501906 15 1 0 2.649312 1.244364 -1.501940 16 6 0 0.792319 -0.779070 1.416705 17 1 0 -0.181087 -1.183506 1.715258 18 1 0 1.507515 -1.141889 2.167976 19 6 0 0.792330 0.779108 1.416684 20 1 0 -0.181064 1.183565 1.715249 21 1 0 1.507552 1.141937 2.167926 22 1 0 1.088666 2.444699 -0.012337 23 1 0 1.088662 -2.444702 -0.012269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100716 1.0127364 0.9486747 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 650.5327392791 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_exotsB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000302 0.000038 0.000075 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 -0.000003186 -0.000000827 0.000000833 2 6 0.000001866 0.000000114 -0.000001390 3 6 0.000002679 0.000001391 -0.000001711 4 1 0.000001693 -0.000000057 -0.000001185 5 1 0.000001143 -0.000000087 0.000000573 6 1 0.000001094 0.000000471 0.000000583 7 1 0.000000334 0.000000047 -0.000000237 8 8 -0.000000390 0.000002951 -0.000001256 9 8 -0.000001963 -0.000003734 0.000000919 10 6 -0.000000471 -0.000001216 0.000003138 11 6 0.000001244 0.000001326 -0.000000662 12 6 0.000000266 -0.000001954 0.000000693 13 6 -0.000000340 0.000001504 0.000001223 14 1 -0.000000733 0.000000180 -0.000000547 15 1 -0.000000781 -0.000000153 -0.000000541 16 6 -0.000000515 -0.000000009 0.000000518 17 1 -0.000000949 -0.000000960 0.000000116 18 1 0.000000370 -0.000000523 0.000000462 19 6 0.000000074 0.000000199 0.000001240 20 1 -0.000000613 0.000001053 -0.000000356 21 1 -0.000000214 0.000000281 0.000000799 22 1 -0.000000158 -0.000000159 -0.000001786 23 1 -0.000000450 0.000000162 -0.000001426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003734 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003134 RMS 0.000000616 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 --- -0.03862 0.00091 0.00106 0.00219 0.00482 Eigenvalues --- 0.00516 0.01369 0.01408 0.01474 0.01492 Eigenvalues --- 0.01784 0.01989 0.02303 0.02350 0.02529 Eigenvalues --- 0.02899 0.03115 0.03310 0.03339 0.03730 Eigenvalues --- 0.04110 0.04285 0.04728 0.04990 0.05274 Eigenvalues --- 0.05289 0.05448 0.05453 0.06144 0.06463 Eigenvalues --- 0.08228 0.08334 0.08880 0.09352 0.11188 Eigenvalues --- 0.11771 0.12156 0.12720 0.15488 0.16206 Eigenvalues --- 0.16908 0.18914 0.23049 0.23911 0.25532 Eigenvalues --- 0.26020 0.27569 0.28225 0.29805 0.30388 Eigenvalues --- 0.30982 0.32064 0.33294 0.33992 0.35162 Eigenvalues --- 0.35185 0.36041 0.36145 0.38808 0.38926 Eigenvalues --- 0.40738 0.40980 0.43192 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56498 -0.56466 -0.17234 0.17060 0.15085 D35 R5 D15 D19 D51 1 -0.14945 0.13101 -0.11727 0.11516 -0.10637 RFO step: Lambda0=2.169802532D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006188 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R3 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R4 2.69179 0.00000 0.00000 0.00000 0.00000 2.69180 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R8 4.37591 0.00000 0.00000 -0.00002 -0.00002 4.37589 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R11 4.37588 0.00000 0.00000 0.00000 0.00000 4.37588 R12 4.44163 0.00000 0.00000 -0.00044 -0.00044 4.44119 R13 4.44172 0.00000 0.00000 -0.00052 -0.00052 4.44119 R14 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R15 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R18 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R19 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R20 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R21 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R22 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R24 2.07659 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 2.07028 R27 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A1 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A2 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A3 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A4 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A7 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54417 0.00000 0.00000 -0.00002 -0.00002 1.54414 A12 1.86552 0.00000 0.00000 0.00004 0.00004 1.86556 A13 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A14 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A15 1.86430 0.00000 0.00000 0.00000 0.00000 1.86430 A16 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A17 1.54417 0.00000 0.00000 -0.00003 -0.00003 1.54414 A18 1.86552 0.00000 0.00000 0.00004 0.00004 1.86557 A19 1.82375 0.00000 0.00000 0.00020 0.00020 1.82395 A20 1.82375 0.00000 0.00000 0.00020 0.00020 1.82395 A21 1.05538 0.00000 0.00000 0.00014 0.00014 1.05552 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A25 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A26 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A27 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72735 A28 1.63575 0.00000 0.00000 0.00003 0.00003 1.63578 A29 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A30 2.09878 0.00000 0.00000 0.00000 0.00000 2.09877 A31 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A32 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A33 1.72736 0.00000 0.00000 -0.00002 -0.00002 1.72735 A34 1.63576 0.00000 0.00000 0.00002 0.00002 1.63578 A35 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A36 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A37 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A38 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A39 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A40 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A41 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A42 1.91099 0.00000 0.00000 0.00000 0.00000 1.91100 A43 1.87947 0.00000 0.00000 -0.00001 -0.00001 1.87947 A44 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A45 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A46 1.94892 0.00000 0.00000 0.00001 0.00001 1.94892 A47 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A48 2.15579 0.00000 0.00000 -0.00010 -0.00010 2.15569 A49 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A50 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A51 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A52 1.94892 0.00000 0.00000 0.00001 0.00001 1.94892 A53 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A54 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A55 2.15576 0.00000 0.00000 -0.00007 -0.00007 2.15569 D1 2.59464 0.00000 0.00000 -0.00011 -0.00011 2.59453 D2 -2.59463 0.00000 0.00000 0.00010 0.00010 -2.59453 D3 -1.57634 0.00000 0.00000 -0.00011 -0.00011 -1.57645 D4 -0.48243 0.00000 0.00000 0.00010 0.00010 -0.48233 D5 0.48245 0.00000 0.00000 -0.00012 -0.00012 0.48233 D6 1.57636 0.00000 0.00000 0.00009 0.00009 1.57645 D7 1.92752 0.00000 0.00000 -0.00028 -0.00028 1.92724 D8 -2.24061 0.00000 0.00000 -0.00027 -0.00027 -2.24088 D9 -0.15809 0.00000 0.00000 -0.00027 -0.00027 -0.15835 D10 -1.92751 0.00000 0.00000 0.00027 0.00027 -1.92724 D11 2.24062 0.00000 0.00000 0.00025 0.00025 2.24087 D12 0.15809 0.00000 0.00000 0.00026 0.00026 0.15835 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 2.50767 0.00000 0.00000 -0.00003 -0.00003 2.50764 D15 -1.76581 0.00000 0.00000 0.00002 0.00002 -1.76579 D16 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50765 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 2.00971 0.00000 0.00000 0.00003 0.00003 2.00975 D19 1.76584 0.00000 0.00000 -0.00004 -0.00004 1.76579 D20 -2.00969 0.00000 0.00000 -0.00006 -0.00006 -2.00975 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -0.09874 0.00000 0.00000 -0.00016 -0.00016 -0.09890 D23 -2.69562 0.00000 0.00000 -0.00015 -0.00015 -2.69577 D24 1.91016 0.00000 0.00000 -0.00014 -0.00014 1.91003 D25 -0.98652 0.00000 0.00000 0.00000 0.00000 -0.98651 D26 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 D27 -3.11377 0.00000 0.00000 0.00001 0.00001 -3.11376 D28 1.25622 0.00000 0.00000 0.00000 0.00000 1.25622 D29 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D30 -0.87103 0.00000 0.00000 0.00001 0.00001 -0.87103 D31 -3.02078 0.00000 0.00000 -0.00002 -0.00002 -3.02079 D32 -0.90152 0.00000 0.00000 -0.00002 -0.00002 -0.90154 D33 1.13515 0.00000 0.00000 -0.00001 -0.00001 1.13514 D34 0.09873 0.00000 0.00000 0.00017 0.00017 0.09891 D35 2.69560 0.00000 0.00000 0.00017 0.00017 2.69577 D36 -1.91018 0.00000 0.00000 0.00016 0.00016 -1.91003 D37 0.98649 0.00000 0.00000 0.00002 0.00002 0.98651 D38 -1.13276 0.00000 0.00000 0.00001 0.00001 -1.13274 D39 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D40 -1.25624 0.00000 0.00000 0.00002 0.00002 -1.25622 D41 2.90770 0.00000 0.00000 0.00001 0.00001 2.90771 D42 0.87103 0.00000 0.00000 0.00000 0.00000 0.87102 D43 3.02076 0.00000 0.00000 0.00003 0.00003 3.02079 D44 0.90151 0.00000 0.00000 0.00003 0.00003 0.90154 D45 -1.13516 0.00000 0.00000 0.00001 0.00001 -1.13514 D46 1.26763 0.00000 0.00000 0.00013 0.00013 1.26776 D47 -0.45439 0.00000 0.00000 -0.00002 -0.00002 -0.45442 D48 -1.26763 0.00000 0.00000 -0.00013 -0.00013 -1.26776 D49 0.45440 0.00000 0.00000 0.00002 0.00002 0.45442 D50 1.13882 0.00000 0.00000 0.00000 0.00000 1.13882 D51 -0.60091 0.00000 0.00000 -0.00002 -0.00002 -0.60093 D52 2.99633 0.00000 0.00000 -0.00003 -0.00003 2.99630 D53 -1.76000 0.00000 0.00000 0.00006 0.00006 -1.75994 D54 2.78346 0.00000 0.00000 0.00003 0.00003 2.78349 D55 0.09752 0.00000 0.00000 0.00002 0.00002 0.09754 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D57 -2.90008 0.00000 0.00000 0.00005 0.00005 -2.90003 D58 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90003 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 0.95861 0.00000 0.00000 0.00003 0.00003 0.95864 D61 2.95579 0.00000 0.00000 0.00003 0.00003 2.95581 D62 -1.22220 0.00000 0.00000 0.00002 0.00002 -1.22219 D63 2.75000 0.00000 0.00000 0.00003 0.00003 2.75004 D64 -1.53600 0.00000 0.00000 0.00003 0.00003 -1.53597 D65 0.56919 0.00000 0.00000 0.00002 0.00002 0.56921 D66 -0.83122 0.00000 0.00000 0.00004 0.00004 -0.83118 D67 1.16595 0.00000 0.00000 0.00004 0.00004 1.16600 D68 -3.01204 0.00000 0.00000 0.00003 0.00003 -3.01201 D69 -1.13881 0.00000 0.00000 -0.00001 -0.00001 -1.13882 D70 1.76000 0.00000 0.00000 -0.00006 -0.00006 1.75994 D71 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D72 -2.78345 0.00000 0.00000 -0.00004 -0.00004 -2.78349 D73 -2.99633 0.00000 0.00000 0.00003 0.00003 -2.99630 D74 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D75 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D76 -0.95863 0.00000 0.00000 -0.00001 -0.00001 -0.95864 D77 -2.95581 0.00000 0.00000 -0.00001 -0.00001 -2.95581 D78 -0.56922 0.00000 0.00000 0.00000 0.00000 -0.56922 D79 -2.75003 0.00000 0.00000 -0.00001 -0.00001 -2.75004 D80 1.53597 0.00000 0.00000 0.00000 0.00000 1.53597 D81 3.01203 0.00000 0.00000 -0.00002 -0.00002 3.01201 D82 0.83121 0.00000 0.00000 -0.00003 -0.00003 0.83118 D83 -1.16597 0.00000 0.00000 -0.00003 -0.00003 -1.16600 D84 -1.77126 0.00000 0.00000 0.00001 0.00001 -1.77125 D85 2.49221 0.00000 0.00000 0.00001 0.00001 2.49222 D86 0.42029 0.00000 0.00000 0.00001 0.00001 0.42031 D87 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D88 2.16001 0.00000 0.00000 -0.00001 -0.00001 2.15999 D89 -2.08917 0.00000 0.00000 -0.00002 -0.00002 -2.08918 D90 -2.15997 0.00000 0.00000 -0.00002 -0.00002 -2.15999 D91 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D92 2.03404 0.00000 0.00000 -0.00002 -0.00002 2.03401 D93 2.08921 0.00000 0.00000 -0.00003 -0.00003 2.08918 D94 -2.03398 0.00000 0.00000 -0.00003 -0.00003 -2.03401 D95 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D96 1.77124 0.00000 0.00000 0.00001 0.00001 1.77125 D97 -0.42032 0.00000 0.00000 0.00001 0.00001 -0.42031 D98 -2.49223 0.00000 0.00000 0.00001 0.00001 -2.49222 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-1.031792D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,11) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3156 -DE/DX = 0.0 ! ! R12 R(4,17) 2.3504 -DE/DX = 0.0 ! ! R13 R(4,20) 2.3505 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3866 -DE/DX = 0.0 ! ! R15 R(10,13) 1.4078 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,16) 1.5151 -DE/DX = 0.0 ! ! R18 R(11,23) 1.0891 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3866 -DE/DX = 0.0 ! ! R20 R(12,19) 1.5151 -DE/DX = 0.0 ! ! R21 R(12,22) 1.0891 -DE/DX = 0.0 ! ! R22 R(13,15) 1.0883 -DE/DX = 0.0 ! ! R23 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R24 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R25 R(16,19) 1.5582 -DE/DX = 0.0 ! ! R26 R(19,20) 1.0955 -DE/DX = 0.0 ! ! R27 R(19,21) 1.0989 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0597 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.887 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.887 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7874 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7872 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.391 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1123 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9926 -DE/DX = 0.0 ! ! A9 A(3,2,11) 106.8161 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2782 -DE/DX = 0.0 ! ! A11 A(5,2,11) 88.4743 -DE/DX = 0.0 ! ! A12 A(9,2,11) 106.8867 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1119 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9928 -DE/DX = 0.0 ! ! A15 A(2,3,12) 106.8165 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2782 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.4743 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.8866 -DE/DX = 0.0 ! ! A19 A(1,4,17) 104.4934 -DE/DX = 0.0 ! ! A20 A(1,4,20) 104.4931 -DE/DX = 0.0 ! ! A21 A(17,4,20) 60.4689 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8831 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8832 -DE/DX = 0.0 ! ! A24 A(11,10,13) 118.454 -DE/DX = 0.0 ! ! A25 A(11,10,14) 120.2859 -DE/DX = 0.0 ! ! A26 A(13,10,14) 119.7792 -DE/DX = 0.0 ! ! A27 A(2,11,10) 98.9701 -DE/DX = 0.0 ! ! A28 A(2,11,16) 93.7216 -DE/DX = 0.0 ! ! A29 A(2,11,23) 99.6529 -DE/DX = 0.0 ! ! A30 A(10,11,16) 120.2511 -DE/DX = 0.0 ! ! A31 A(10,11,23) 119.2219 -DE/DX = 0.0 ! ! A32 A(16,11,23) 115.5328 -DE/DX = 0.0 ! ! A33 A(3,12,13) 98.9706 -DE/DX = 0.0 ! ! A34 A(3,12,19) 93.7219 -DE/DX = 0.0 ! ! A35 A(3,12,22) 99.6529 -DE/DX = 0.0 ! ! A36 A(13,12,19) 120.2507 -DE/DX = 0.0 ! ! A37 A(13,12,22) 119.2222 -DE/DX = 0.0 ! ! A38 A(19,12,22) 115.5326 -DE/DX = 0.0 ! ! A39 A(10,13,12) 118.454 -DE/DX = 0.0 ! ! A40 A(10,13,15) 119.7791 -DE/DX = 0.0 ! ! A41 A(12,13,15) 120.2859 -DE/DX = 0.0 ! ! A42 A(11,16,17) 109.4919 -DE/DX = 0.0 ! ! A43 A(11,16,18) 107.6858 -DE/DX = 0.0 ! ! A44 A(11,16,19) 112.7305 -DE/DX = 0.0 ! ! A45 A(17,16,18) 105.6691 -DE/DX = 0.0 ! ! A46 A(17,16,19) 111.6647 -DE/DX = 0.0 ! ! A47 A(18,16,19) 109.2794 -DE/DX = 0.0 ! ! A48 A(4,17,16) 123.5179 -DE/DX = 0.0 ! ! A49 A(12,19,16) 112.7306 -DE/DX = 0.0 ! ! A50 A(12,19,20) 109.4924 -DE/DX = 0.0 ! ! A51 A(12,19,21) 107.6852 -DE/DX = 0.0 ! ! A52 A(16,19,20) 111.6646 -DE/DX = 0.0 ! ! A53 A(16,19,21) 109.2793 -DE/DX = 0.0 ! ! A54 A(20,19,21) 105.6693 -DE/DX = 0.0 ! ! A55 A(4,20,19) 123.516 -DE/DX = 0.0 ! ! D1 D(7,1,4,17) 148.6621 -DE/DX = 0.0 ! ! D2 D(7,1,4,20) -148.6613 -DE/DX = 0.0 ! ! D3 D(8,1,4,17) -90.3178 -DE/DX = 0.0 ! ! D4 D(8,1,4,20) -27.6412 -DE/DX = 0.0 ! ! D5 D(9,1,4,17) 27.6423 -DE/DX = 0.0 ! ! D6 D(9,1,4,20) 90.3189 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4386 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.3777 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0576 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4384 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.3781 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0579 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0007 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.6788 -DE/DX = 0.0 ! ! D15 D(5,2,3,12) -101.1736 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.6777 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0004 -DE/DX = 0.0 ! ! D18 D(9,2,3,12) 115.148 -DE/DX = 0.0 ! ! D19 D(11,2,3,6) 101.175 -DE/DX = 0.0 ! ! D20 D(11,2,3,8) -115.147 -DE/DX = 0.0 ! ! D21 D(11,2,3,12) 0.0006 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6575 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4478 -DE/DX = 0.0 ! ! D24 D(11,2,9,1) 109.4442 -DE/DX = 0.0 ! ! D25 D(3,2,11,10) -56.5232 -DE/DX = 0.0 ! ! D26 D(3,2,11,16) 64.9012 -DE/DX = 0.0 ! ! D27 D(3,2,11,23) -178.406 -DE/DX = 0.0 ! ! D28 D(5,2,11,10) 71.9763 -DE/DX = 0.0 ! ! D29 D(5,2,11,16) -166.5993 -DE/DX = 0.0 ! ! D30 D(5,2,11,23) -49.9066 -DE/DX = 0.0 ! ! D31 D(9,2,11,10) -173.0778 -DE/DX = 0.0 ! ! D32 D(9,2,11,16) -51.6534 -DE/DX = 0.0 ! ! D33 D(9,2,11,23) 65.0394 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.657 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.4467 -DE/DX = 0.0 ! ! D36 D(12,3,8,1) -109.4453 -DE/DX = 0.0 ! ! D37 D(2,3,12,13) 56.522 -DE/DX = 0.0 ! ! D38 D(2,3,12,19) -64.9022 -DE/DX = 0.0 ! ! D39 D(2,3,12,22) 178.4053 -DE/DX = 0.0 ! ! D40 D(6,3,12,13) -71.9772 -DE/DX = 0.0 ! ! D41 D(6,3,12,19) 166.5987 -DE/DX = 0.0 ! ! D42 D(6,3,12,22) 49.9061 -DE/DX = 0.0 ! ! D43 D(8,3,12,13) 173.0769 -DE/DX = 0.0 ! ! D44 D(8,3,12,19) 51.6528 -DE/DX = 0.0 ! ! D45 D(8,3,12,22) -65.0397 -DE/DX = 0.0 ! ! D46 D(1,4,17,16) 72.6297 -DE/DX = 0.0 ! ! D47 D(20,4,17,16) -26.0348 -DE/DX = 0.0 ! ! D48 D(1,4,20,19) -72.6298 -DE/DX = 0.0 ! ! D49 D(17,4,20,19) 26.0353 -DE/DX = 0.0 ! ! D50 D(13,10,11,2) 65.2494 -DE/DX = 0.0 ! ! D51 D(13,10,11,16) -34.4297 -DE/DX = 0.0 ! ! D52 D(13,10,11,23) 171.6773 -DE/DX = 0.0 ! ! D53 D(14,10,11,2) -100.8404 -DE/DX = 0.0 ! ! D54 D(14,10,11,16) 159.4805 -DE/DX = 0.0 ! ! D55 D(14,10,11,23) 5.5874 -DE/DX = 0.0 ! ! D56 D(11,10,13,12) -0.0004 -DE/DX = 0.0 ! ! D57 D(11,10,13,15) -166.1621 -DE/DX = 0.0 ! ! D58 D(14,10,13,12) 166.1618 -DE/DX = 0.0 ! ! D59 D(14,10,13,15) 0.0001 -DE/DX = 0.0 ! ! D60 D(2,11,16,17) 54.9243 -DE/DX = 0.0 ! ! D61 D(2,11,16,18) 169.3542 -DE/DX = 0.0 ! ! D62 D(2,11,16,19) -70.0272 -DE/DX = 0.0 ! ! D63 D(10,11,16,17) 157.5637 -DE/DX = 0.0 ! ! D64 D(10,11,16,18) -88.0064 -DE/DX = 0.0 ! ! D65 D(10,11,16,19) 32.6122 -DE/DX = 0.0 ! ! D66 D(23,11,16,17) -47.6257 -DE/DX = 0.0 ! ! D67 D(23,11,16,18) 66.8042 -DE/DX = 0.0 ! ! D68 D(23,11,16,19) -172.5771 -DE/DX = 0.0 ! ! D69 D(3,12,13,10) -65.249 -DE/DX = 0.0 ! ! D70 D(3,12,13,15) 100.8403 -DE/DX = 0.0 ! ! D71 D(19,12,13,10) 34.4306 -DE/DX = 0.0 ! ! D72 D(19,12,13,15) -159.48 -DE/DX = 0.0 ! ! D73 D(22,12,13,10) -171.6773 -DE/DX = 0.0 ! ! D74 D(22,12,13,15) -5.588 -DE/DX = 0.0 ! ! D75 D(3,12,19,16) 70.0265 -DE/DX = 0.0 ! ! D76 D(3,12,19,20) -54.9252 -DE/DX = 0.0 ! ! D77 D(3,12,19,21) -169.3553 -DE/DX = 0.0 ! ! D78 D(13,12,19,16) -32.6136 -DE/DX = 0.0 ! ! D79 D(13,12,19,20) -157.5654 -DE/DX = 0.0 ! ! D80 D(13,12,19,21) 88.0046 -DE/DX = 0.0 ! ! D81 D(22,12,19,16) 172.5765 -DE/DX = 0.0 ! ! D82 D(22,12,19,20) 47.6248 -DE/DX = 0.0 ! ! D83 D(22,12,19,21) -66.8052 -DE/DX = 0.0 ! ! D84 D(11,16,17,4) -101.4855 -DE/DX = 0.0 ! ! D85 D(18,16,17,4) 142.7933 -DE/DX = 0.0 ! ! D86 D(19,16,17,4) 24.0811 -DE/DX = 0.0 ! ! D87 D(11,16,19,12) 0.0008 -DE/DX = 0.0 ! ! D88 D(11,16,19,20) 123.7593 -DE/DX = 0.0 ! ! D89 D(11,16,19,21) -119.7004 -DE/DX = 0.0 ! ! D90 D(17,16,19,12) -123.7571 -DE/DX = 0.0 ! ! D91 D(17,16,19,20) 0.0014 -DE/DX = 0.0 ! ! D92 D(17,16,19,21) 116.5417 -DE/DX = 0.0 ! ! D93 D(18,16,19,12) 119.7027 -DE/DX = 0.0 ! ! D94 D(18,16,19,20) -116.5387 -DE/DX = 0.0 ! ! D95 D(18,16,19,21) 0.0015 -DE/DX = 0.0 ! ! D96 D(12,19,20,4) 101.4847 -DE/DX = 0.0 ! ! D97 D(16,19,20,4) -24.0823 -DE/DX = 0.0 ! ! D98 D(21,19,20,4) -142.7945 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431676 -0.002421 0.334271 2 6 0 -0.739214 -0.693023 -0.999994 3 6 0 -0.740136 0.696192 -0.996986 4 1 0 -2.264526 -0.004665 1.420146 5 1 0 -0.458696 -1.341080 -1.813533 6 1 0 -0.460490 1.348132 -1.807717 7 1 0 -3.508359 -0.002670 0.118955 8 8 0 -1.823903 1.147167 -0.247161 9 8 0 -1.822383 -1.148676 -0.252140 10 6 0 2.118968 -0.701136 -0.658224 11 6 0 1.176943 -1.364078 0.113635 12 6 0 1.175130 1.364972 0.119515 13 6 0 2.118035 0.706615 -0.655187 14 1 0 2.685068 -1.239642 -1.415811 15 1 0 2.683418 1.249132 -1.410444 16 6 0 0.729499 -0.781791 1.438899 17 1 0 -0.253236 -1.187456 1.703264 18 1 0 1.418949 -1.145833 2.213291 19 6 0 0.728474 0.776383 1.442259 20 1 0 -0.254788 1.179609 1.708393 21 1 0 1.417468 1.137987 2.218198 22 1 0 1.072172 2.445277 0.027772 23 1 0 1.075420 -2.444112 0.017229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263100 0.000000 3 C 2.263098 1.389219 0.000000 4 H 1.098667 2.942361 2.942362 0.000000 5 H 3.209006 1.077271 2.212789 3.937474 0.000000 6 H 3.209000 2.212785 1.077271 3.937475 2.689219 7 H 1.098001 3.065419 3.065418 1.800062 3.850493 8 O 1.424432 2.264864 1.392899 2.073832 3.241710 9 O 1.424435 1.392896 2.264860 2.073835 2.081972 10 C 4.709736 2.878555 3.200275 4.900991 2.896311 11 C 3.863279 2.315631 3.025457 3.924116 2.527809 12 C 3.863280 3.025452 2.315618 3.924127 3.705237 13 C 4.709738 3.200274 2.878555 4.900997 3.489178 14 H 5.547483 3.492478 3.956626 5.836633 3.170445 15 H 5.547486 3.956621 3.492480 5.836642 4.092012 16 C 3.438116 2.848367 3.205900 3.093292 3.507552 17 H 2.832675 2.790743 3.328146 2.350412 3.526141 18 H 4.434571 3.897166 4.284925 3.936918 4.447356 19 C 3.438127 3.205911 2.848362 3.093311 4.061182 20 H 2.832711 3.328180 2.790759 2.350455 4.335829 21 H 4.434594 4.284932 3.897159 3.936955 5.091229 22 H 4.285104 3.766477 2.719171 4.367433 4.480006 23 H 4.285101 2.719183 3.766482 4.367415 2.630947 6 7 8 9 10 6 H 0.000000 7 H 3.850485 0.000000 8 O 2.081975 2.072090 0.000000 9 O 3.241700 2.072089 2.295849 0.000000 10 C 3.489188 5.723519 4.373949 3.987411 0.000000 11 C 3.705248 4.879090 3.929582 3.029216 1.386604 12 C 2.527797 4.879089 3.029206 3.929584 2.400940 13 C 2.896318 5.723521 3.987412 4.373951 1.407755 14 H 4.092028 6.499549 5.233872 4.656126 1.088299 15 H 3.170455 6.499551 4.656132 5.233870 2.165175 16 C 4.061177 4.506519 3.617118 3.083231 2.516953 17 H 4.335799 3.809144 3.423686 2.507455 3.382379 18 H 5.091233 5.474616 4.672019 4.072418 2.988876 19 C 3.507546 4.506529 3.083221 3.617141 2.920371 20 H 3.526152 3.809176 2.507463 3.423734 3.843540 21 H 4.447345 5.474640 4.072416 4.672048 3.485438 22 H 2.630931 5.194422 3.185581 4.623126 3.386190 23 H 4.480018 5.194422 4.623123 3.185589 2.140840 11 12 13 14 15 11 C 0.000000 12 C 2.729058 0.000000 13 C 2.400940 1.386603 0.000000 14 H 2.151541 3.379520 2.165177 0.000000 15 H 3.379519 2.151541 1.088299 2.488780 0.000000 16 C 1.515120 2.558897 2.920374 3.490450 4.007643 17 H 2.145584 3.326166 3.843531 4.285438 4.925046 18 H 2.124794 3.278336 3.485463 3.844767 4.523957 19 C 2.558894 1.515121 2.516949 4.007640 3.490446 20 H 3.326177 2.145590 3.382385 4.925056 4.285444 21 H 3.278318 2.124787 2.988849 4.523931 3.844740 22 H 3.811763 1.089070 2.140843 4.273638 2.468874 23 H 1.089071 3.811762 3.386189 2.468870 4.273636 16 17 18 19 20 16 C 0.000000 17 H 1.095546 0.000000 18 H 1.098886 1.748732 0.000000 19 C 1.558177 2.211005 2.183153 0.000000 20 H 2.211004 2.367071 2.909295 1.095546 0.000000 21 H 2.183153 2.909312 2.283825 1.098887 1.748735 22 H 3.538738 4.214348 4.218153 2.214522 2.487414 23 H 2.214524 2.487413 2.574146 3.538738 4.214362 21 22 23 21 H 0.000000 22 H 2.574141 0.000000 23 H 4.218139 4.889401 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404165 0.000004 0.418617 2 6 0 -0.758512 -0.694618 -0.970969 3 6 0 -0.758510 0.694601 -0.970976 4 1 0 -2.200149 0.000006 1.498175 5 1 0 -0.506233 -1.344625 -1.792162 6 1 0 -0.506238 1.344593 -1.792183 7 1 0 -3.487553 0.000005 0.240076 8 8 0 -1.815857 1.147924 -0.185685 9 8 0 -1.815864 -1.147925 -0.185681 10 6 0 2.109643 -0.703891 -0.726670 11 6 0 1.194047 -1.364529 0.078259 12 6 0 1.194048 1.364528 0.078216 13 6 0 2.109646 0.703864 -0.726689 14 1 0 2.649307 -1.244416 -1.501906 15 1 0 2.649312 1.244364 -1.501940 16 6 0 0.792319 -0.779070 1.416705 17 1 0 -0.181087 -1.183506 1.715258 18 1 0 1.507515 -1.141889 2.167976 19 6 0 0.792330 0.779108 1.416684 20 1 0 -0.181064 1.183565 1.715249 21 1 0 1.507552 1.141937 2.167926 22 1 0 1.088666 2.444699 -0.012337 23 1 0 1.088662 -2.444702 -0.012269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100716 1.0127364 0.9486747 ********************************************************************** 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 0.14425 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 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 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 0.82848 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 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 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 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 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 0.00000 0.00002 0.99303 0.00001 0.00000 2 2S 0.00001 0.00035 0.04864 -0.00058 0.00000 3 2PX 0.00001 0.00016 0.00077 0.00008 0.00000 4 2PY -0.00042 0.00001 0.00000 0.00000 -0.00008 5 2PZ -0.00001 -0.00021 -0.00067 -0.00010 0.00000 6 3S -0.00010 -0.00286 -0.01350 0.00274 0.00000 7 3PX -0.00001 -0.00043 -0.00060 0.00136 0.00000 8 3PY 0.00114 -0.00004 0.00000 0.00000 -0.00025 9 3PZ 0.00002 0.00058 -0.00001 -0.00099 0.00000 10 4XX 0.00000 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00001 0.00039 -0.00875 0.00003 0.00000 12 4ZZ 0.00000 0.00010 -0.00878 0.00002 0.00000 13 4XY -0.00013 0.00000 0.00000 0.00000 0.00002 14 4XZ 0.00000 -0.00009 -0.00006 -0.00025 0.00000 15 4YZ 0.00017 -0.00001 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 0.00000 -0.00012 0.70238 -0.70202 17 2S 0.00018 0.00025 -0.00038 0.03462 -0.03559 18 2PX -0.00022 -0.00015 -0.00006 -0.00041 0.00036 19 2PY -0.00010 -0.00012 -0.00014 -0.00024 -0.00010 20 2PZ 0.00017 0.00012 0.00002 0.00060 -0.00067 21 3S -0.00182 -0.00133 0.00089 -0.00717 0.01899 22 3PX 0.00102 0.00042 -0.00066 -0.00005 -0.00024 23 3PY 0.00043 0.00048 0.00057 0.00047 0.00480 24 3PZ -0.00093 -0.00028 0.00080 -0.00080 0.00264 25 4XX 0.00011 0.00005 0.00007 -0.00639 0.00611 26 4YY 0.00015 -0.00001 -0.00003 -0.00645 0.00589 27 4ZZ 0.00006 0.00001 -0.00003 -0.00635 0.00604 28 4XY 0.00004 0.00007 -0.00004 0.00009 0.00002 29 4XZ -0.00006 -0.00004 -0.00018 -0.00019 0.00019 30 4YZ -0.00003 -0.00007 0.00000 0.00007 -0.00001 31 3 C 1S -0.00001 0.00000 -0.00012 0.70168 0.70272 32 2S -0.00016 0.00026 -0.00038 0.03458 0.03562 33 2PX 0.00021 -0.00016 -0.00006 -0.00041 -0.00036 34 2PY -0.00009 0.00012 0.00014 0.00024 -0.00010 35 2PZ -0.00016 0.00013 0.00002 0.00060 0.00067 36 3S 0.00173 -0.00145 0.00089 -0.00715 -0.01900 37 3PX -0.00099 0.00049 -0.00066 -0.00005 0.00024 38 3PY 0.00040 -0.00051 -0.00057 -0.00048 0.00480 39 3PZ 0.00090 -0.00034 0.00080 -0.00080 -0.00265 40 4XX -0.00011 0.00006 0.00007 -0.00639 -0.00612 41 4YY -0.00015 0.00000 -0.00003 -0.00644 -0.00590 42 4ZZ -0.00006 0.00002 -0.00003 -0.00634 -0.00605 43 4XY 0.00004 -0.00007 0.00004 -0.00009 0.00002 44 4XZ 0.00006 -0.00004 -0.00018 -0.00019 -0.00019 45 4YZ -0.00003 0.00007 0.00000 -0.00007 -0.00001 46 4 H 1S 0.00000 0.00011 -0.00007 -0.00013 0.00000 47 2S 0.00001 0.00017 0.00276 -0.00005 0.00000 48 5 H 1S 0.00004 0.00011 0.00006 -0.00026 0.00012 49 2S -0.00005 0.00011 0.00039 0.00139 -0.00070 50 6 H 1S -0.00003 0.00011 0.00006 -0.00026 -0.00012 51 2S 0.00006 0.00010 0.00039 0.00139 0.00070 52 7 H 1S 0.00001 0.00018 -0.00018 -0.00007 0.00000 53 2S 0.00000 0.00013 0.00240 0.00015 0.00000 54 8 O 1S -0.67808 0.72503 -0.00007 -0.00003 -0.00014 55 2S -0.01753 0.01884 0.00001 0.00009 -0.00035 56 2PX -0.00018 0.00019 0.00009 -0.00008 -0.00006 57 2PY 0.00062 -0.00063 0.00000 -0.00004 0.00003 58 2PZ 0.00008 -0.00006 -0.00006 0.00006 0.00002 59 3S -0.00915 0.00951 0.00114 0.00000 0.00352 60 3PX -0.00032 0.00019 -0.00053 0.00028 0.00045 61 3PY 0.00019 -0.00034 0.00039 0.00072 -0.00031 62 3PZ 0.00010 -0.00011 0.00039 -0.00014 0.00008 63 4XX 0.00563 -0.00599 -0.00010 -0.00015 -0.00038 64 4YY 0.00564 -0.00609 -0.00050 -0.00004 -0.00038 65 4ZZ 0.00563 -0.00599 -0.00002 -0.00008 -0.00034 66 4XY 0.00001 0.00000 -0.00016 0.00009 0.00017 67 4XZ -0.00001 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0.20203 92 3PZ 0.30109 93 4XX -0.01176 94 4YY 0.00155 95 4ZZ -0.00528 96 4XY 0.00869 97 4XZ 0.00540 98 4YZ 0.00997 99 11 C 1S 1.99262 100 2S 0.70383 101 2PX 0.61236 102 2PY 0.72535 103 2PZ 0.68244 104 3S 0.59619 105 3PX 0.32768 106 3PY 0.24311 107 3PZ 0.25795 108 4XX -0.01515 109 4YY 0.01157 110 4ZZ -0.00535 111 4XY 0.00395 112 4XZ 0.00662 113 4YZ 0.00631 114 12 C 1S 1.99262 115 2S 0.70383 116 2PX 0.61236 117 2PY 0.72535 118 2PZ 0.68244 119 3S 0.59619 120 3PX 0.32768 121 3PY 0.24311 122 3PZ 0.25795 123 4XX -0.01515 124 4YY 0.01157 125 4ZZ -0.00535 126 4XY 0.00395 127 4XZ 0.00662 128 4YZ 0.00631 129 13 C 1S 1.99191 130 2S 0.70501 131 2PX 0.64895 132 2PY 0.74795 133 2PZ 0.68315 134 3S 0.50002 135 3PX 0.32197 136 3PY 0.20203 137 3PZ 0.30110 138 4XX -0.01176 139 4YY 0.00155 140 4ZZ -0.00528 141 4XY 0.00869 142 4XZ 0.00540 143 4YZ 0.00997 144 14 H 1S 0.53307 145 2S 0.35110 146 15 H 1S 0.53307 147 2S 0.35110 148 16 C 1S 1.99220 149 2S 0.68132 150 2PX 0.72499 151 2PY 0.68460 152 2PZ 0.69614 153 3S 0.58934 154 3PX 0.33284 155 3PY 0.27010 156 3PZ 0.28727 157 4XX 0.00505 158 4YY -0.00217 159 4ZZ -0.00062 160 4XY 0.00716 161 4XZ 0.00969 162 4YZ 0.00762 163 17 H 1S 0.53199 164 2S 0.32147 165 18 H 1S 0.52953 166 2S 0.32409 167 19 C 1S 1.99220 168 2S 0.68132 169 2PX 0.72499 170 2PY 0.68460 171 2PZ 0.69614 172 3S 0.58934 173 3PX 0.33283 174 3PY 0.27010 175 3PZ 0.28727 176 4XX 0.00505 177 4YY -0.00217 178 4ZZ -0.00062 179 4XY 0.00716 180 4XZ 0.00969 181 4YZ 0.00762 182 20 H 1S 0.53199 183 2S 0.32147 184 21 H 1S 0.52953 185 2S 0.32409 186 22 H 1S 0.53359 187 2S 0.34361 188 23 H 1S 0.53359 189 2S 0.34361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669057 -0.058175 -0.058175 0.360626 0.005649 0.005649 2 C -0.058175 4.923715 0.490226 0.004887 0.381029 -0.042179 3 C -0.058175 0.490226 4.923718 0.004887 -0.042178 0.381030 4 H 0.360626 0.004887 0.004887 0.665518 -0.000394 -0.000394 5 H 0.005649 0.381029 -0.042178 -0.000394 0.540698 -0.000191 6 H 0.005649 -0.042179 0.381030 -0.000394 -0.000191 0.540699 7 H 0.366220 0.003982 0.003982 -0.072755 0.000081 0.000081 8 O 0.255655 -0.039175 0.230646 -0.050938 0.002500 -0.036733 9 O 0.255654 0.230646 -0.039176 -0.050937 -0.036733 0.002500 10 C -0.000126 -0.016894 -0.022834 -0.000062 -0.004214 0.002106 11 C 0.000261 0.109654 -0.006324 0.000714 -0.018626 0.001041 12 C 0.000261 -0.006324 0.109656 0.000714 0.001041 -0.018627 13 C -0.000126 -0.022835 -0.016895 -0.000062 0.002106 -0.004214 14 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 15 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 16 C -0.000447 -0.004119 -0.014420 0.000522 0.000461 0.000286 17 H -0.000292 -0.010508 0.000553 -0.001803 0.000522 -0.000050 18 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 19 C -0.000447 -0.014421 -0.004120 0.000522 0.000286 0.000461 20 H -0.000292 0.000553 -0.010508 -0.001803 -0.000050 0.000522 21 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 22 H -0.000038 0.001100 -0.008902 0.000009 -0.000034 -0.000380 23 H -0.000038 -0.008902 0.001099 0.000009 -0.000380 -0.000034 7 8 9 10 11 12 1 C 0.366220 0.255655 0.255654 -0.000126 0.000261 0.000261 2 C 0.003982 -0.039175 0.230646 -0.016894 0.109654 -0.006324 3 C 0.003982 0.230646 -0.039176 -0.022834 -0.006324 0.109656 4 H -0.072755 -0.050938 -0.050937 -0.000062 0.000714 0.000714 5 H 0.000081 0.002500 -0.036733 -0.004214 -0.018626 0.001041 6 H 0.000081 -0.036733 0.002500 0.002106 0.001041 -0.018627 7 H 0.618322 -0.035475 -0.035475 0.000006 -0.000074 -0.000074 8 O -0.035475 8.190566 -0.042485 0.000474 -0.000388 -0.010796 9 O -0.035475 -0.042485 8.190566 0.000580 -0.010796 -0.000388 10 C 0.000006 0.000474 0.000580 4.906228 0.553423 -0.043943 11 C -0.000074 -0.000388 -0.010796 0.553423 4.999265 -0.022710 12 C -0.000074 -0.010796 -0.000388 -0.043943 -0.022710 4.999267 13 C 0.000006 0.000580 0.000474 0.509926 -0.043944 0.553420 14 H 0.000000 0.000001 -0.000014 0.367130 -0.052127 0.006077 15 H 0.000000 -0.000014 0.000001 -0.051751 0.006077 -0.052127 16 C 0.000065 0.000320 -0.004498 -0.023519 0.374477 -0.033023 17 H 0.000259 0.000124 0.013081 0.003493 -0.033816 0.001388 18 H -0.000002 -0.000028 0.000029 -0.005863 -0.039434 0.002384 19 C 0.000065 -0.004498 0.000320 -0.031231 -0.033023 0.374476 20 H 0.000259 0.013080 0.000124 0.001074 0.001389 -0.033815 21 H -0.000002 0.000029 -0.000028 0.001688 0.002384 -0.039435 22 H 0.000000 0.000523 -0.000011 0.007379 0.000137 0.361913 23 H 0.000000 -0.000011 0.000523 -0.042416 0.361913 0.000137 13 14 15 16 17 18 1 C -0.000126 0.000000 0.000000 -0.000447 -0.000292 -0.000014 2 C -0.022835 0.000631 -0.000074 -0.004119 -0.010508 0.002064 3 C -0.016895 -0.000074 0.000631 -0.014420 0.000553 0.000341 4 H -0.000062 0.000000 0.000000 0.000522 -0.001803 0.000088 5 H 0.002106 0.000298 0.000020 0.000461 0.000522 -0.000059 6 H -0.004214 0.000020 0.000298 0.000286 -0.000050 0.000003 7 H 0.000006 0.000000 0.000000 0.000065 0.000259 -0.000002 8 O 0.000580 0.000001 -0.000014 0.000320 0.000124 -0.000028 9 O 0.000474 -0.000014 0.000001 -0.004498 0.013081 0.000029 10 C 0.509926 0.367130 -0.051751 -0.023519 0.003493 -0.005863 11 C -0.043944 -0.052127 0.006077 0.374477 -0.033816 -0.039434 12 C 0.553420 0.006077 -0.052127 -0.033023 0.001388 0.002384 13 C 4.906233 -0.051751 0.367131 -0.031231 0.001074 0.001688 14 H -0.051751 0.624219 -0.007408 0.005698 -0.000199 -0.000050 15 H 0.367131 -0.007408 0.624220 -0.000156 0.000017 -0.000001 16 C -0.031231 0.005698 -0.000156 5.060584 0.352746 0.375820 17 H 0.001074 -0.000199 0.000017 0.352746 0.605944 -0.042569 18 H 0.001688 -0.000050 -0.000001 0.375820 -0.042569 0.602095 19 C -0.023519 -0.000156 0.005698 0.333678 -0.027675 -0.034061 20 H 0.003493 0.000017 -0.000199 -0.027675 -0.012411 0.004405 21 H -0.005863 -0.000001 -0.000050 -0.034060 0.004405 -0.012447 22 H -0.042416 -0.000145 -0.007995 0.005215 -0.000156 -0.000112 23 H 0.007379 -0.007995 -0.000145 -0.051200 -0.000666 -0.000656 19 20 21 22 23 1 C -0.000447 -0.000292 -0.000014 -0.000038 -0.000038 2 C -0.014421 0.000553 0.000341 0.001100 -0.008902 3 C -0.004120 -0.010508 0.002064 -0.008902 0.001099 4 H 0.000522 -0.001803 0.000088 0.000009 0.000009 5 H 0.000286 -0.000050 0.000003 -0.000034 -0.000380 6 H 0.000461 0.000522 -0.000059 -0.000380 -0.000034 7 H 0.000065 0.000259 -0.000002 0.000000 0.000000 8 O -0.004498 0.013080 0.000029 0.000523 -0.000011 9 O 0.000320 0.000124 -0.000028 -0.000011 0.000523 10 C -0.031231 0.001074 0.001688 0.007379 -0.042416 11 C -0.033023 0.001389 0.002384 0.000137 0.361913 12 C 0.374476 -0.033815 -0.039435 0.361913 0.000137 13 C -0.023519 0.003493 -0.005863 -0.042416 0.007379 14 H -0.000156 0.000017 -0.000001 -0.000145 -0.007995 15 H 0.005698 -0.000199 -0.000050 -0.007995 -0.000145 16 C 0.333678 -0.027675 -0.034060 0.005215 -0.051200 17 H -0.027675 -0.012411 0.004405 -0.000156 -0.000666 18 H -0.034061 0.004405 -0.012447 -0.000112 -0.000656 19 C 5.060584 0.352747 0.375820 -0.051200 0.005215 20 H 0.352747 0.605941 -0.042568 -0.000666 -0.000156 21 H 0.375820 -0.042568 0.602096 -0.000656 -0.000112 22 H -0.051200 -0.000666 -0.000656 0.613634 -0.000004 23 H 0.005215 -0.000156 -0.000112 -0.000004 0.613634 Mulliken charges: 1 1 C 0.199154 2 C 0.074775 3 C 0.074773 4 H 0.140561 5 H 0.168164 6 H 0.168163 7 H 0.150528 8 O -0.473957 9 O -0.473957 10 C -0.110654 11 C -0.149470 12 C -0.149471 13 C -0.110654 14 H 0.115827 15 H 0.115826 16 C -0.285526 17 H 0.146540 18 H 0.146378 19 C -0.285524 20 H 0.146539 21 H 0.146378 22 H 0.122804 23 H 0.122804 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490243 2 C 0.242938 3 C 0.242937 8 O -0.473957 9 O -0.473957 10 C 0.005173 11 C -0.026667 12 C -0.026667 13 C 0.005172 16 C 0.007392 19 C 0.007393 Electronic spatial extent (au): = 1462.8833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2574 ZZ= -61.0979 XY= 0.0000 XZ= -2.5920 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= -2.5920 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3333 YYY= -0.0001 ZZZ= -4.5892 XYY= 4.5858 XXY= 0.0001 XXZ= 2.3227 XZZ= -4.2930 YZZ= 0.0000 YYZ= -4.6297 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3596 YYYY= -454.0213 ZZZZ= -400.8059 XXXY= -0.0005 XXXZ= -25.2431 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 1.4208 ZZZY= -0.0002 XXYY= -270.3083 XXZZ= -230.4606 YYZZ= -137.0168 XXYZ= 0.0003 YYXZ= -2.4751 ZZXY= 0.0000 N-N= 6.505327392791D+02 E-N=-2.466034034706D+03 KE= 4.958567238246D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296511 13 O -1.013195 2.785728 14 O -0.829083 1.400528 15 O -0.765909 1.721690 16 O -0.733695 1.473751 17 O -0.728676 1.513930 18 O -0.643758 1.895231 19 O -0.614530 1.756566 20 O -0.603988 1.457181 21 O -0.584675 1.408521 22 O -0.532373 1.336096 23 O -0.511536 1.178834 24 O -0.494177 0.996017 25 O -0.470195 1.352495 26 O -0.446714 1.573907 27 O -0.443552 1.142764 28 O -0.441051 1.573996 29 O -0.405579 1.357443 30 O -0.397902 1.212978 31 O -0.389633 1.719190 32 O -0.384146 1.292272 33 O -0.373286 1.574919 34 O -0.355257 2.366906 35 O -0.348815 1.413640 36 O -0.328580 1.796852 37 O -0.319424 1.470111 38 O -0.317078 1.391307 39 O -0.286258 1.368465 40 O -0.198004 1.279520 41 O -0.185596 1.798745 42 V -0.006986 1.479529 43 V 0.010187 1.673708 44 V 0.083784 0.940031 45 V 0.112324 0.984454 46 V 0.119131 1.770392 47 V 0.122473 1.842700 48 V 0.123160 1.000006 49 V 0.135170 1.073443 50 V 0.144245 1.535427 51 V 0.145258 1.041205 52 V 0.163940 1.653319 53 V 0.171443 1.388435 54 V 0.177647 1.367762 55 V 0.192699 1.270980 56 V 0.197768 2.353259 57 V 0.203002 1.219672 58 V 0.228870 1.314621 59 V 0.236119 1.143556 60 V 0.242718 1.412512 61 V 0.249117 1.439815 62 V 0.304390 1.683470 63 V 0.313627 1.479594 64 V 0.326618 1.752226 65 V 0.370135 2.525701 66 V 0.432160 1.929595 67 V 0.473979 1.814285 68 V 0.477974 1.842653 69 V 0.491399 1.616002 70 V 0.508302 2.036336 71 V 0.523168 2.095561 72 V 0.546530 2.522656 73 V 0.547873 1.755777 74 V 0.548669 2.108152 75 V 0.568904 2.371509 76 V 0.579347 2.171884 77 V 0.607436 2.323841 78 V 0.613355 1.950979 79 V 0.618228 1.942450 80 V 0.636306 2.358892 81 V 0.663090 2.521671 82 V 0.678634 2.532031 83 V 0.712831 2.399498 84 V 0.722927 2.418495 85 V 0.740943 2.512538 86 V 0.751900 2.579599 87 V 0.775360 2.174413 88 V 0.795752 2.393723 89 V 0.798774 2.614824 90 V 0.810696 2.533177 91 V 0.828476 2.500806 92 V 0.842089 2.285705 93 V 0.854433 2.766060 94 V 0.864506 2.706419 95 V 0.880608 2.597123 96 V 0.884453 2.489093 97 V 0.885198 2.710974 98 V 0.887090 2.868350 99 V 0.898055 2.577258 100 V 0.913839 2.700583 101 V 0.937169 2.656017 102 V 0.940299 2.589385 103 V 0.951231 2.714959 104 V 1.007936 2.256276 105 V 1.014394 2.336105 106 V 1.022960 2.836236 107 V 1.027239 2.465136 108 V 1.092085 3.076106 109 V 1.099201 2.654245 110 V 1.114147 2.823439 111 V 1.149210 2.615996 112 V 1.151854 2.999964 113 V 1.189446 2.470871 114 V 1.204049 2.548119 115 V 1.251270 2.394748 116 V 1.264398 2.522637 117 V 1.367270 2.620173 118 V 1.370442 2.851779 119 V 1.398334 2.557568 120 V 1.427078 2.655342 121 V 1.432160 2.569734 122 V 1.438591 2.643690 123 V 1.475740 2.604530 124 V 1.492043 2.727385 125 V 1.526425 2.731797 126 V 1.585282 2.729114 127 V 1.639983 2.848153 128 V 1.661085 2.867818 129 V 1.720438 2.847516 130 V 1.723417 2.956254 131 V 1.758456 2.890048 132 V 1.770893 3.084046 133 V 1.794192 3.089685 134 V 1.860012 3.080351 135 V 1.877775 3.223074 136 V 1.885339 3.369063 137 V 1.908418 3.243896 138 V 1.935611 3.247700 139 V 1.958246 3.419518 140 V 1.976516 3.549591 141 V 1.978374 3.699123 142 V 1.981020 3.551863 143 V 2.000540 3.502518 144 V 2.019371 3.666314 145 V 2.041582 3.521363 146 V 2.088895 3.490919 147 V 2.120235 3.689743 148 V 2.140819 3.517847 149 V 2.160226 3.640699 150 V 2.230107 3.505945 151 V 2.254876 3.549623 152 V 2.262029 3.557643 153 V 2.279881 3.600170 154 V 2.291941 3.680059 155 V 2.309598 3.817637 156 V 2.318543 3.601891 157 V 2.371181 3.779164 158 V 2.401510 3.844976 159 V 2.434365 3.875126 160 V 2.448093 3.771408 161 V 2.451438 3.854168 162 V 2.484078 3.927510 163 V 2.522269 3.909304 164 V 2.545385 4.007289 165 V 2.598902 4.362551 166 V 2.627404 4.427866 167 V 2.645179 4.262195 168 V 2.675689 4.223214 169 V 2.692960 4.304456 170 V 2.694418 4.369071 171 V 2.736157 4.291620 172 V 2.765936 4.303071 173 V 2.803888 4.577625 174 V 2.866863 4.485895 175 V 2.879939 4.651899 176 V 2.944566 4.768117 177 V 3.105771 4.916570 178 V 3.131193 4.838744 179 V 4.006240 10.862523 180 V 4.105767 10.794568 181 V 4.127666 10.147708 182 V 4.252017 10.394695 183 V 4.268091 10.250129 184 V 4.362063 10.479351 185 V 4.370177 10.258836 186 V 4.448571 10.340542 187 V 4.489348 10.367746 188 V 4.649655 10.705343 189 V 4.874516 11.552587 Total kinetic energy from orbitals= 4.958567238246D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RB3LYP|6-31G(d)|C9H12O2|HNT14|08-Ma r-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,-2.4316758625,-0.0024214995,0.3342707483|C,-0.7392141662,-0.6930234 426,-0.9999942305|C,-0.7401361221,0.6961918226,-0.9969864246|H,-2.2645 257327,-0.00466528,1.4201458381|H,-0.4586956322,-1.3410800903,-1.81353 26048|H,-0.460489647,1.348131542,-1.8077174253|H,-3.5083585392,-0.0026 696623,0.118954787|O,-1.8239032961,1.1471674753,-0.2471614476|O,-1.822 3828753,-1.1486755228,-0.2521400669|C,2.1189681538,-0.7011361814,-0.65 8223803|C,1.1769434296,-1.364078322,0.1136353937|C,1.1751296077,1.3649 723331,0.119515078|C,2.1180352403,0.7066150662,-0.6551872934|H,2.68506 76035,-1.2396418141,-1.4158105794|H,2.6834181469,1.2491320743,-1.41044 37558|C,0.7294985356,-0.7817907971,1.4388988043|H,-0.2532363189,-1.187 4562566,1.7032641242|H,1.4189488362,-1.1458325588,2.2132908602|C,0.728 4736048,0.7763827339,1.4422591328|H,-0.2547879089,1.1796090552,1.70839 33714|H,1.4174677671,1.1379870842,2.2181981908|H,1.072172121,2.4452766 164,0.0277718418|H,1.0754200544,-2.4441123757,0.0172294605||Version=EM 64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=8.982e-009|RMSF=1.226e-00 6|Dipole=-0.1111686,0.000147,-0.1023986|Quadrupole=-1.0460381,-1.32724 13,2.3732794,0.0046011,-2.0481196,-0.0093663|PG=C01 [X(C9H12O2)]||@ HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 1 hours 14 minutes 55.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 15:01:07 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_exotsB3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4316758625,-0.0024214995,0.3342707483 C,0,-0.7392141662,-0.6930234426,-0.9999942305 C,0,-0.7401361221,0.6961918226,-0.9969864246 H,0,-2.2645257327,-0.00466528,1.4201458381 H,0,-0.4586956322,-1.3410800903,-1.8135326048 H,0,-0.460489647,1.348131542,-1.8077174253 H,0,-3.5083585392,-0.0026696623,0.118954787 O,0,-1.8239032961,1.1471674753,-0.2471614476 O,0,-1.8223828753,-1.1486755228,-0.2521400669 C,0,2.1189681538,-0.7011361814,-0.658223803 C,0,1.1769434296,-1.364078322,0.1136353937 C,0,1.1751296077,1.3649723331,0.119515078 C,0,2.1180352403,0.7066150662,-0.6551872934 H,0,2.6850676035,-1.2396418141,-1.4158105794 H,0,2.6834181469,1.2491320743,-1.4104437558 C,0,0.7294985356,-0.7817907971,1.4388988043 H,0,-0.2532363189,-1.1874562566,1.7032641242 H,0,1.4189488362,-1.1458325588,2.2132908602 C,0,0.7284736048,0.7763827339,1.4422591328 H,0,-0.2547879089,1.1796090552,1.7083933714 H,0,1.4174677671,1.1379870842,2.2181981908 H,0,1.072172121,2.4452766164,0.0277718418 H,0,1.0754200544,-2.4441123757,0.0172294605 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4244 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.3156 calculate D2E/DX2 analytically ! ! R12 R(4,17) 2.3504 calculate D2E/DX2 analytically ! ! R13 R(4,20) 2.3505 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3866 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.4078 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.5151 calculate D2E/DX2 analytically ! ! R18 R(11,23) 1.0891 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3866 calculate D2E/DX2 analytically ! ! R20 R(12,19) 1.5151 calculate D2E/DX2 analytically ! ! R21 R(12,22) 1.0891 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.0883 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.5582 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0597 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.887 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.887 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7874 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7872 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.391 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.1123 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9926 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 106.8161 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2782 calculate D2E/DX2 analytically ! ! A11 A(5,2,11) 88.4743 calculate D2E/DX2 analytically ! ! A12 A(9,2,11) 106.8867 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1119 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9928 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 106.8165 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.2782 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 88.4743 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 106.8866 calculate D2E/DX2 analytically ! ! A19 A(1,4,17) 104.4934 calculate D2E/DX2 analytically ! ! A20 A(1,4,20) 104.4931 calculate D2E/DX2 analytically ! ! A21 A(17,4,20) 60.4689 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8831 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.8832 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 118.454 calculate D2E/DX2 analytically ! ! A25 A(11,10,14) 120.2859 calculate D2E/DX2 analytically ! ! A26 A(13,10,14) 119.7792 calculate D2E/DX2 analytically ! ! A27 A(2,11,10) 98.9701 calculate D2E/DX2 analytically ! ! A28 A(2,11,16) 93.7216 calculate D2E/DX2 analytically ! ! A29 A(2,11,23) 99.6529 calculate D2E/DX2 analytically ! ! A30 A(10,11,16) 120.2511 calculate D2E/DX2 analytically ! ! A31 A(10,11,23) 119.2219 calculate D2E/DX2 analytically ! ! A32 A(16,11,23) 115.5328 calculate D2E/DX2 analytically ! ! A33 A(3,12,13) 98.9706 calculate D2E/DX2 analytically ! ! A34 A(3,12,19) 93.7219 calculate D2E/DX2 analytically ! ! A35 A(3,12,22) 99.6529 calculate D2E/DX2 analytically ! ! A36 A(13,12,19) 120.2507 calculate D2E/DX2 analytically ! ! A37 A(13,12,22) 119.2222 calculate D2E/DX2 analytically ! ! A38 A(19,12,22) 115.5326 calculate D2E/DX2 analytically ! ! A39 A(10,13,12) 118.454 calculate D2E/DX2 analytically ! ! A40 A(10,13,15) 119.7791 calculate D2E/DX2 analytically ! ! A41 A(12,13,15) 120.2859 calculate D2E/DX2 analytically ! ! A42 A(11,16,17) 109.4919 calculate D2E/DX2 analytically ! ! A43 A(11,16,18) 107.6858 calculate D2E/DX2 analytically ! ! A44 A(11,16,19) 112.7305 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 105.6691 calculate D2E/DX2 analytically ! ! A46 A(17,16,19) 111.6647 calculate D2E/DX2 analytically ! ! A47 A(18,16,19) 109.2794 calculate D2E/DX2 analytically ! ! A48 A(4,17,16) 123.5179 calculate D2E/DX2 analytically ! ! A49 A(12,19,16) 112.7306 calculate D2E/DX2 analytically ! ! A50 A(12,19,20) 109.4924 calculate D2E/DX2 analytically ! ! A51 A(12,19,21) 107.6852 calculate D2E/DX2 analytically ! ! A52 A(16,19,20) 111.6646 calculate D2E/DX2 analytically ! ! A53 A(16,19,21) 109.2793 calculate D2E/DX2 analytically ! ! A54 A(20,19,21) 105.6693 calculate D2E/DX2 analytically ! ! A55 A(4,20,19) 123.516 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,17) 148.6621 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,20) -148.6613 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,17) -90.3178 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,20) -27.6412 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,17) 27.6423 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,20) 90.3189 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 110.4386 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -128.3777 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -9.0576 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -110.4384 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 128.3781 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 9.0579 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0007 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 143.6788 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,12) -101.1736 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -143.6777 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0004 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,12) 115.148 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,6) 101.175 calculate D2E/DX2 analytically ! ! D20 D(11,2,3,8) -115.147 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,12) 0.0006 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -5.6575 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -154.4478 calculate D2E/DX2 analytically ! ! D24 D(11,2,9,1) 109.4442 calculate D2E/DX2 analytically ! ! D25 D(3,2,11,10) -56.5232 calculate D2E/DX2 analytically ! ! D26 D(3,2,11,16) 64.9012 calculate D2E/DX2 analytically ! ! D27 D(3,2,11,23) -178.406 calculate D2E/DX2 analytically ! ! D28 D(5,2,11,10) 71.9763 calculate D2E/DX2 analytically ! ! D29 D(5,2,11,16) -166.5993 calculate D2E/DX2 analytically ! ! D30 D(5,2,11,23) -49.9066 calculate D2E/DX2 analytically ! ! D31 D(9,2,11,10) -173.0778 calculate D2E/DX2 analytically ! ! D32 D(9,2,11,16) -51.6534 calculate D2E/DX2 analytically ! ! D33 D(9,2,11,23) 65.0394 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 5.657 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 154.4467 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,1) -109.4453 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,13) 56.522 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,19) -64.9022 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,22) 178.4053 calculate D2E/DX2 analytically ! ! D40 D(6,3,12,13) -71.9772 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,19) 166.5987 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,22) 49.9061 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,13) 173.0769 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,19) 51.6528 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,22) -65.0397 calculate D2E/DX2 analytically ! ! D46 D(1,4,17,16) 72.6297 calculate D2E/DX2 analytically ! ! D47 D(20,4,17,16) -26.0348 calculate D2E/DX2 analytically ! ! D48 D(1,4,20,19) -72.6298 calculate D2E/DX2 analytically ! ! D49 D(17,4,20,19) 26.0353 calculate D2E/DX2 analytically ! ! D50 D(13,10,11,2) 65.2494 calculate D2E/DX2 analytically ! ! D51 D(13,10,11,16) -34.4297 calculate D2E/DX2 analytically ! ! D52 D(13,10,11,23) 171.6773 calculate D2E/DX2 analytically ! ! D53 D(14,10,11,2) -100.8404 calculate D2E/DX2 analytically ! ! D54 D(14,10,11,16) 159.4805 calculate D2E/DX2 analytically ! ! D55 D(14,10,11,23) 5.5874 calculate D2E/DX2 analytically ! ! D56 D(11,10,13,12) -0.0004 calculate D2E/DX2 analytically ! ! D57 D(11,10,13,15) -166.1621 calculate D2E/DX2 analytically ! ! D58 D(14,10,13,12) 166.1618 calculate D2E/DX2 analytically ! ! D59 D(14,10,13,15) 0.0001 calculate D2E/DX2 analytically ! ! D60 D(2,11,16,17) 54.9243 calculate D2E/DX2 analytically ! ! D61 D(2,11,16,18) 169.3542 calculate D2E/DX2 analytically ! ! D62 D(2,11,16,19) -70.0272 calculate D2E/DX2 analytically ! ! D63 D(10,11,16,17) 157.5637 calculate D2E/DX2 analytically ! ! D64 D(10,11,16,18) -88.0064 calculate D2E/DX2 analytically ! ! D65 D(10,11,16,19) 32.6122 calculate D2E/DX2 analytically ! ! D66 D(23,11,16,17) -47.6257 calculate D2E/DX2 analytically ! ! D67 D(23,11,16,18) 66.8042 calculate D2E/DX2 analytically ! ! D68 D(23,11,16,19) -172.5771 calculate D2E/DX2 analytically ! ! D69 D(3,12,13,10) -65.249 calculate D2E/DX2 analytically ! ! D70 D(3,12,13,15) 100.8403 calculate D2E/DX2 analytically ! ! D71 D(19,12,13,10) 34.4306 calculate D2E/DX2 analytically ! ! D72 D(19,12,13,15) -159.48 calculate D2E/DX2 analytically ! ! D73 D(22,12,13,10) -171.6773 calculate D2E/DX2 analytically ! ! D74 D(22,12,13,15) -5.588 calculate D2E/DX2 analytically ! ! D75 D(3,12,19,16) 70.0265 calculate D2E/DX2 analytically ! ! D76 D(3,12,19,20) -54.9252 calculate D2E/DX2 analytically ! ! D77 D(3,12,19,21) -169.3553 calculate D2E/DX2 analytically ! ! D78 D(13,12,19,16) -32.6136 calculate D2E/DX2 analytically ! ! D79 D(13,12,19,20) -157.5654 calculate D2E/DX2 analytically ! ! D80 D(13,12,19,21) 88.0046 calculate D2E/DX2 analytically ! ! D81 D(22,12,19,16) 172.5765 calculate D2E/DX2 analytically ! ! D82 D(22,12,19,20) 47.6248 calculate D2E/DX2 analytically ! ! D83 D(22,12,19,21) -66.8052 calculate D2E/DX2 analytically ! ! D84 D(11,16,17,4) -101.4855 calculate D2E/DX2 analytically ! ! D85 D(18,16,17,4) 142.7933 calculate D2E/DX2 analytically ! ! D86 D(19,16,17,4) 24.0811 calculate D2E/DX2 analytically ! ! D87 D(11,16,19,12) 0.0008 calculate D2E/DX2 analytically ! ! D88 D(11,16,19,20) 123.7593 calculate D2E/DX2 analytically ! ! D89 D(11,16,19,21) -119.7004 calculate D2E/DX2 analytically ! ! D90 D(17,16,19,12) -123.7571 calculate D2E/DX2 analytically ! ! D91 D(17,16,19,20) 0.0014 calculate D2E/DX2 analytically ! ! D92 D(17,16,19,21) 116.5417 calculate D2E/DX2 analytically ! ! D93 D(18,16,19,12) 119.7027 calculate D2E/DX2 analytically ! ! D94 D(18,16,19,20) -116.5387 calculate D2E/DX2 analytically ! ! D95 D(18,16,19,21) 0.0015 calculate D2E/DX2 analytically ! ! D96 D(12,19,20,4) 101.4847 calculate D2E/DX2 analytically ! ! D97 D(16,19,20,4) -24.0823 calculate D2E/DX2 analytically ! ! D98 D(21,19,20,4) -142.7945 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431676 -0.002421 0.334271 2 6 0 -0.739214 -0.693023 -0.999994 3 6 0 -0.740136 0.696192 -0.996986 4 1 0 -2.264526 -0.004665 1.420146 5 1 0 -0.458696 -1.341080 -1.813533 6 1 0 -0.460490 1.348132 -1.807717 7 1 0 -3.508359 -0.002670 0.118955 8 8 0 -1.823903 1.147167 -0.247161 9 8 0 -1.822383 -1.148676 -0.252140 10 6 0 2.118968 -0.701136 -0.658224 11 6 0 1.176943 -1.364078 0.113635 12 6 0 1.175130 1.364972 0.119515 13 6 0 2.118035 0.706615 -0.655187 14 1 0 2.685068 -1.239642 -1.415811 15 1 0 2.683418 1.249132 -1.410444 16 6 0 0.729499 -0.781791 1.438899 17 1 0 -0.253236 -1.187456 1.703264 18 1 0 1.418949 -1.145833 2.213291 19 6 0 0.728474 0.776383 1.442259 20 1 0 -0.254788 1.179609 1.708393 21 1 0 1.417468 1.137987 2.218198 22 1 0 1.072172 2.445277 0.027772 23 1 0 1.075420 -2.444112 0.017229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263100 0.000000 3 C 2.263098 1.389219 0.000000 4 H 1.098667 2.942361 2.942362 0.000000 5 H 3.209006 1.077271 2.212789 3.937474 0.000000 6 H 3.209000 2.212785 1.077271 3.937475 2.689219 7 H 1.098001 3.065419 3.065418 1.800062 3.850493 8 O 1.424432 2.264864 1.392899 2.073832 3.241710 9 O 1.424435 1.392896 2.264860 2.073835 2.081972 10 C 4.709736 2.878555 3.200275 4.900991 2.896311 11 C 3.863279 2.315631 3.025457 3.924116 2.527809 12 C 3.863280 3.025452 2.315618 3.924127 3.705237 13 C 4.709738 3.200274 2.878555 4.900997 3.489178 14 H 5.547483 3.492478 3.956626 5.836633 3.170445 15 H 5.547486 3.956621 3.492480 5.836642 4.092012 16 C 3.438116 2.848367 3.205900 3.093292 3.507552 17 H 2.832675 2.790743 3.328146 2.350412 3.526141 18 H 4.434571 3.897166 4.284925 3.936918 4.447356 19 C 3.438127 3.205911 2.848362 3.093311 4.061182 20 H 2.832711 3.328180 2.790759 2.350455 4.335829 21 H 4.434594 4.284932 3.897159 3.936955 5.091229 22 H 4.285104 3.766477 2.719171 4.367433 4.480006 23 H 4.285101 2.719183 3.766482 4.367415 2.630947 6 7 8 9 10 6 H 0.000000 7 H 3.850485 0.000000 8 O 2.081975 2.072090 0.000000 9 O 3.241700 2.072089 2.295849 0.000000 10 C 3.489188 5.723519 4.373949 3.987411 0.000000 11 C 3.705248 4.879090 3.929582 3.029216 1.386604 12 C 2.527797 4.879089 3.029206 3.929584 2.400940 13 C 2.896318 5.723521 3.987412 4.373951 1.407755 14 H 4.092028 6.499549 5.233872 4.656126 1.088299 15 H 3.170455 6.499551 4.656132 5.233870 2.165175 16 C 4.061177 4.506519 3.617118 3.083231 2.516953 17 H 4.335799 3.809144 3.423686 2.507455 3.382379 18 H 5.091233 5.474616 4.672019 4.072418 2.988876 19 C 3.507546 4.506529 3.083221 3.617141 2.920371 20 H 3.526152 3.809176 2.507463 3.423734 3.843540 21 H 4.447345 5.474640 4.072416 4.672048 3.485438 22 H 2.630931 5.194422 3.185581 4.623126 3.386190 23 H 4.480018 5.194422 4.623123 3.185589 2.140840 11 12 13 14 15 11 C 0.000000 12 C 2.729058 0.000000 13 C 2.400940 1.386603 0.000000 14 H 2.151541 3.379520 2.165177 0.000000 15 H 3.379519 2.151541 1.088299 2.488780 0.000000 16 C 1.515120 2.558897 2.920374 3.490450 4.007643 17 H 2.145584 3.326166 3.843531 4.285438 4.925046 18 H 2.124794 3.278336 3.485463 3.844767 4.523957 19 C 2.558894 1.515121 2.516949 4.007640 3.490446 20 H 3.326177 2.145590 3.382385 4.925056 4.285444 21 H 3.278318 2.124787 2.988849 4.523931 3.844740 22 H 3.811763 1.089070 2.140843 4.273638 2.468874 23 H 1.089071 3.811762 3.386189 2.468870 4.273636 16 17 18 19 20 16 C 0.000000 17 H 1.095546 0.000000 18 H 1.098886 1.748732 0.000000 19 C 1.558177 2.211005 2.183153 0.000000 20 H 2.211004 2.367071 2.909295 1.095546 0.000000 21 H 2.183153 2.909312 2.283825 1.098887 1.748735 22 H 3.538738 4.214348 4.218153 2.214522 2.487414 23 H 2.214524 2.487413 2.574146 3.538738 4.214362 21 22 23 21 H 0.000000 22 H 2.574141 0.000000 23 H 4.218139 4.889401 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404165 0.000004 0.418617 2 6 0 -0.758512 -0.694618 -0.970969 3 6 0 -0.758510 0.694601 -0.970976 4 1 0 -2.200149 0.000006 1.498175 5 1 0 -0.506233 -1.344625 -1.792162 6 1 0 -0.506238 1.344593 -1.792183 7 1 0 -3.487553 0.000005 0.240076 8 8 0 -1.815857 1.147924 -0.185685 9 8 0 -1.815864 -1.147925 -0.185681 10 6 0 2.109643 -0.703891 -0.726670 11 6 0 1.194047 -1.364529 0.078259 12 6 0 1.194048 1.364528 0.078216 13 6 0 2.109646 0.703864 -0.726689 14 1 0 2.649307 -1.244416 -1.501906 15 1 0 2.649312 1.244364 -1.501940 16 6 0 0.792319 -0.779070 1.416705 17 1 0 -0.181087 -1.183506 1.715258 18 1 0 1.507515 -1.141889 2.167976 19 6 0 0.792330 0.779108 1.416684 20 1 0 -0.181064 1.183565 1.715249 21 1 0 1.507552 1.141937 2.167926 22 1 0 1.088666 2.444699 -0.012337 23 1 0 1.088662 -2.444702 -0.012269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100716 1.0127364 0.9486747 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.543212678397 0.000007648617 0.791071143541 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.543212678397 0.000007648617 0.791071143541 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.543212678397 0.000007648617 0.791071143541 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.543212678397 0.000007648617 0.791071143541 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.433379668632 -1.312637688944 -1.834864967464 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.433379668632 -1.312637688944 -1.834864967464 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.433379668632 -1.312637688944 -1.834864967464 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.433379668632 -1.312637688944 -1.834864967464 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.433375369895 1.312605433103 -1.834878381609 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.433375369895 1.312605433103 -1.834878381609 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.433375369895 1.312605433103 -1.834878381609 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.433375369895 1.312605433103 -1.834878381609 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.157678332946 0.000010507065 2.831140906433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.157678332946 0.000010507065 2.831140906433 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.956640967292 -2.540973202361 -3.386695623766 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.956640967292 -2.540973202361 -3.386695623766 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.956650702450 2.540913308190 -3.386734709253 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.956650702450 2.540913308190 -3.386734709253 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.590519615301 0.000009649470 0.453678631602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.590519615301 0.000009649470 0.453678631602 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.431472757729 2.169261627327 -0.350893164771 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.431472757729 2.169261627327 -0.350893164771 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.431472757729 2.169261627327 -0.350893164771 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.431472757729 2.169261627327 -0.350893164771 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.431486450340 -2.169264035535 -0.350885640090 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.431486450340 -2.169264035535 -0.350885640090 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.431486450340 -2.169264035535 -0.350885640090 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.431486450340 -2.169264035535 -0.350885640090 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.986647207959 -1.330161178888 -1.373207991737 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 3.986647207959 -1.330161178888 -1.373207991737 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 3.986647207959 -1.330161178888 -1.373207991737 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.986647207959 -1.330161178888 -1.373207991737 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 2.256421880023 -2.578587009842 0.147887232057 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 C11 Shell 34 SP 3 bf 100 - 103 2.256421880023 -2.578587009842 0.147887232057 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 C11 Shell 35 SP 1 bf 104 - 107 2.256421880023 -2.578587009842 0.147887232057 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 2.256421880023 -2.578587009842 0.147887232057 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 2.256423394517 2.578584438549 0.147806255408 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 38 SP 3 bf 115 - 118 2.256423394517 2.578584438549 0.147806255408 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 39 SP 1 bf 119 - 122 2.256423394517 2.578584438549 0.147806255408 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 2.256423394517 2.578584438549 0.147806255408 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 3.986653366842 1.330109914868 -1.373243255756 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 C13 Shell 42 SP 3 bf 130 - 133 3.986653366842 1.330109914868 -1.373243255756 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 C13 Shell 43 SP 1 bf 134 - 137 3.986653366842 1.330109914868 -1.373243255756 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 3.986653366842 1.330109914868 -1.373243255756 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 5.006464402343 -2.351605481245 -2.838190741460 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 5.006464402343 -2.351605481245 -2.838190741460 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 5.006474911079 2.351507541929 -2.838255803278 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 5.006474911079 2.351507541929 -2.838255803278 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 1.497265637201 -1.472228304641 2.677185299271 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 50 SP 3 bf 149 - 152 1.497265637201 -1.472228304641 2.677185299271 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 51 SP 1 bf 153 - 156 1.497265637201 -1.472228304641 2.677185299271 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 1.497265637201 -1.472228304641 2.677185299271 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 -0.342204642483 -2.236502959309 3.241367346054 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 -0.342204642483 -2.236502959309 3.241367346054 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 2.848790830323 -2.157856990177 4.096881228541 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 2.848790830323 -2.157856990177 4.096881228541 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 1.497286893606 1.472300420507 2.677144563432 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 1.497286893606 1.472300420507 2.677144563432 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 1.497286893606 1.472300420507 2.677144563432 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 1.497286893606 1.472300420507 2.677144563432 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.342160556910 2.236613681202 3.241351343774 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.342160556910 2.236613681202 3.241351343774 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.848860825239 2.157947541052 4.096786328663 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.848860825239 2.157947541052 4.096786328663 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 2.057280018579 4.619811648845 -0.023313690117 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 2.057280018579 4.619811648845 -0.023313690117 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.057273515020 -4.619818018976 -0.023184161148 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 2.057273515020 -4.619818018976 -0.023184161148 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 650.5327392791 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_exotsB3LYP.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=0.99D-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. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.28D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.32D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -0.58467 -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 0.14425 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 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 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 0.82848 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 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 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 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 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 0.00000 0.00002 0.99303 0.00001 0.00000 2 2S 0.00000 0.00035 0.04864 -0.00058 0.00000 3 2PX 0.00000 0.00016 0.00077 0.00008 0.00000 4 2PY 0.00042 0.00000 0.00000 0.00000 0.00008 5 2PZ 0.00000 -0.00021 -0.00067 -0.00010 0.00000 6 3S -0.00001 -0.00286 -0.01350 0.00274 0.00000 7 3PX 0.00000 -0.00043 -0.00060 0.00136 0.00000 8 3PY -0.00114 0.00000 0.00000 0.00000 0.00025 9 3PZ 0.00000 0.00058 -0.00001 -0.00099 0.00000 10 4XX 0.00000 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00000 0.00039 -0.00875 0.00003 0.00000 12 4ZZ 0.00000 0.00010 -0.00878 0.00002 0.00000 13 4XY 0.00013 0.00000 0.00000 0.00000 -0.00002 14 4XZ 0.00000 -0.00009 -0.00006 -0.00025 0.00000 15 4YZ -0.00017 0.00000 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00000 -0.00012 0.70184 0.70257 17 2S -0.00017 0.00026 -0.00038 0.03459 0.03561 18 2PX 0.00021 -0.00016 -0.00006 -0.00041 -0.00036 19 2PY 0.00009 -0.00012 -0.00014 -0.00024 0.00010 20 2PZ -0.00017 0.00012 0.00002 0.00060 0.00067 21 3S 0.00177 -0.00140 0.00089 -0.00715 -0.01899 22 3PX -0.00101 0.00046 -0.00066 -0.00005 0.00024 23 3PY -0.00041 0.00049 0.00057 0.00047 -0.00480 24 3PZ 0.00091 -0.00032 0.00080 -0.00080 -0.00264 25 4XX -0.00011 0.00006 0.00007 -0.00639 -0.00611 26 4YY -0.00015 0.00000 -0.00003 -0.00645 -0.00590 27 4ZZ -0.00006 0.00001 -0.00003 -0.00634 -0.00605 28 4XY -0.00004 0.00007 -0.00004 0.00009 -0.00002 29 4XZ 0.00006 -0.00004 -0.00018 -0.00019 -0.00019 30 4YZ 0.00003 -0.00007 0.00000 0.00007 0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70223 -0.70218 32 2S 0.00017 0.00026 -0.00038 0.03461 -0.03559 33 2PX -0.00021 -0.00015 -0.00006 -0.00041 0.00036 34 2PY 0.00009 0.00012 0.00014 0.00024 0.00010 35 2PZ 0.00017 0.00012 0.00002 0.00060 -0.00067 36 3S -0.00178 -0.00139 0.00089 -0.00716 0.01899 37 3PX 0.00101 0.00045 -0.00066 -0.00005 -0.00024 38 3PY -0.00042 -0.00049 -0.00057 -0.00047 -0.00480 39 3PZ -0.00092 -0.00031 0.00080 -0.00080 0.00264 40 4XX 0.00011 0.00006 0.00007 -0.00639 0.00611 41 4YY 0.00015 0.00000 -0.00003 -0.00645 0.00589 42 4ZZ 0.00006 0.00001 -0.00003 -0.00635 0.00604 43 4XY -0.00004 -0.00007 0.00004 -0.00009 -0.00002 44 4XZ -0.00006 -0.00004 -0.00018 -0.00019 0.00019 45 4YZ 0.00003 0.00007 0.00000 -0.00007 0.00001 46 4 H 1S 0.00000 0.00011 -0.00007 -0.00013 0.00000 47 2S 0.00000 0.00017 0.00276 -0.00005 0.00000 48 5 H 1S -0.00004 0.00011 0.00006 -0.00026 -0.00012 49 2S 0.00006 0.00011 0.00039 0.00139 0.00070 50 6 H 1S 0.00004 0.00011 0.00006 -0.00026 0.00012 51 2S -0.00006 0.00011 0.00039 0.00139 -0.00070 52 7 H 1S 0.00000 0.00018 -0.00018 -0.00007 0.00000 53 2S 0.00000 0.00013 0.00240 0.00015 0.00000 54 8 O 1S 0.70433 0.69956 -0.00007 -0.00003 0.00014 55 2S 0.01821 0.01818 0.00001 0.00009 0.00035 56 2PX 0.00019 0.00018 0.00009 -0.00008 0.00006 57 2PY -0.00064 -0.00061 0.00000 -0.00004 -0.00003 58 2PZ -0.00008 -0.00006 -0.00006 0.00006 -0.00002 59 3S 0.00950 0.00916 0.00114 0.00000 -0.00352 60 3PX 0.00033 0.00017 -0.00053 0.00028 -0.00045 61 3PY -0.00020 -0.00033 0.00039 0.00072 0.00031 62 3PZ -0.00011 -0.00010 0.00039 -0.00014 -0.00008 63 4XX -0.00585 -0.00578 -0.00010 -0.00015 0.00038 64 4YY -0.00586 -0.00588 -0.00050 -0.00004 0.00038 65 4ZZ -0.00585 -0.00578 -0.00002 -0.00008 0.00034 66 4XY -0.00001 0.00000 -0.00016 0.00009 -0.00017 67 4XZ 0.00001 0.00004 0.00020 0.00032 -0.00037 68 4YZ 0.00001 0.00001 0.00020 -0.00004 0.00013 69 9 O 1S -0.69955 0.70434 -0.00007 -0.00003 -0.00014 70 2S -0.01809 0.01830 0.00001 0.00009 -0.00035 71 2PX -0.00018 0.00018 0.00009 -0.00008 -0.00006 72 2PY -0.00064 0.00061 0.00000 0.00004 -0.00003 73 2PZ 0.00008 -0.00006 -0.00006 0.00006 0.00002 74 3S -0.00944 0.00923 0.00114 0.00000 0.00352 75 3PX -0.00033 0.00018 -0.00053 0.00028 0.00045 76 3PY -0.00020 0.00034 -0.00039 -0.00072 0.00031 77 3PZ 0.00011 -0.00011 0.00039 -0.00014 0.00008 78 4XX 0.00581 -0.00582 -0.00010 -0.00015 -0.00038 79 4YY 0.00582 -0.00592 -0.00050 -0.00004 -0.00038 80 4ZZ 0.00581 -0.00582 -0.00002 -0.00008 -0.00034 81 4XY -0.00001 0.00000 0.00016 -0.00009 -0.00017 82 4XZ -0.00001 0.00004 0.00020 0.00032 0.00037 83 4YZ 0.00001 -0.00001 -0.00020 0.00004 0.00013 84 10 C 1S -0.00002 0.00001 -0.00002 -0.00008 -0.00004 85 2S -0.00009 0.00006 -0.00007 -0.00010 -0.00006 86 2PX 0.00001 0.00000 0.00002 0.00007 0.00005 87 2PY 0.00001 0.00001 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-0.00024 -0.00037 0.00000 -0.00002 108 4XX -0.00002 0.00002 0.00004 -0.00005 -0.00013 109 4YY 0.00001 -0.00001 0.00004 -0.00020 -0.00028 110 4ZZ 0.00002 0.00000 0.00003 -0.00013 -0.00020 111 4XY -0.00001 0.00001 0.00002 -0.00007 -0.00010 112 4XZ 0.00002 0.00000 0.00003 0.00009 0.00012 113 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 114 12 C 1S -0.00002 -0.00001 0.00004 -0.00011 0.00022 115 2S -0.00013 -0.00008 0.00012 -0.00041 0.00085 116 2PX 0.00000 -0.00002 -0.00003 0.00010 -0.00008 117 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 118 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 119 3S 0.00105 0.00047 -0.00079 0.00148 -0.00369 120 3PX -0.00001 0.00013 0.00019 -0.00090 0.00076 121 3PY -0.00047 -0.00014 0.00067 -0.00037 0.00137 122 3PZ 0.00001 -0.00024 -0.00037 0.00000 0.00002 123 4XX 0.00002 0.00002 0.00004 -0.00005 0.00013 124 4YY -0.00001 -0.00001 0.00004 -0.00020 0.00028 125 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 126 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 127 4XZ -0.00002 0.00000 0.00003 0.00009 -0.00012 128 4YZ -0.00001 0.00001 0.00002 0.00003 -0.00005 129 13 C 1S 0.00002 0.00001 -0.00002 -0.00008 0.00004 130 2S 0.00010 0.00006 -0.00007 -0.00010 0.00006 131 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 132 2PY 0.00001 -0.00001 0.00005 0.00001 0.00000 133 2PZ -0.00001 -0.00002 0.00001 0.00003 0.00001 134 3S -0.00106 -0.00049 0.00019 0.00041 0.00110 135 3PX 0.00043 0.00018 -0.00024 0.00002 -0.00054 136 3PY 0.00024 -0.00011 -0.00025 0.00017 -0.00035 137 3PZ -0.00028 -0.00006 0.00019 -0.00007 0.00056 138 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 139 4YY 0.00002 0.00002 -0.00003 -0.00006 0.00005 140 4ZZ 0.00003 0.00003 -0.00003 -0.00007 0.00004 141 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 142 4XZ 0.00002 0.00002 -0.00002 0.00000 0.00001 143 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 144 14 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00002 145 2S 0.00010 0.00001 0.00012 -0.00020 -0.00028 146 15 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 147 2S -0.00010 0.00001 0.00012 -0.00020 0.00028 148 16 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 149 2S -0.00003 -0.00005 -0.00005 -0.00012 -0.00029 150 2PX 0.00003 0.00000 0.00006 0.00013 0.00015 151 2PY -0.00001 -0.00001 -0.00004 -0.00004 0.00001 152 2PZ 0.00003 -0.00002 0.00000 0.00020 0.00028 153 3S 0.00037 0.00033 0.00051 -0.00023 0.00029 154 3PX 0.00004 -0.00011 -0.00002 -0.00054 -0.00141 155 3PY 0.00018 -0.00008 -0.00001 0.00019 0.00084 156 3PZ -0.00045 0.00009 -0.00041 -0.00027 -0.00056 157 4XX -0.00003 0.00000 -0.00003 -0.00006 -0.00011 158 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 159 4ZZ 0.00000 -0.00003 0.00002 -0.00011 -0.00016 160 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 161 4XZ -0.00003 0.00001 -0.00003 -0.00001 -0.00003 162 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 163 17 H 1S -0.00009 0.00004 -0.00007 -0.00004 -0.00018 164 2S 0.00031 -0.00032 0.00010 -0.00027 -0.00023 165 18 H 1S 0.00002 -0.00002 0.00001 0.00005 0.00013 166 2S 0.00012 -0.00003 0.00012 0.00049 0.00082 167 19 C 1S 0.00001 -0.00001 -0.00002 -0.00010 0.00014 168 2S 0.00003 -0.00005 -0.00005 -0.00012 0.00029 169 2PX -0.00003 0.00000 0.00006 0.00013 -0.00015 170 2PY -0.00001 0.00001 0.00004 0.00004 0.00001 171 2PZ -0.00003 -0.00002 0.00000 0.00020 -0.00027 172 3S -0.00037 0.00033 0.00051 -0.00023 -0.00029 173 3PX -0.00004 -0.00011 -0.00002 -0.00054 0.00141 174 3PY 0.00018 0.00008 0.00001 -0.00019 0.00084 175 3PZ 0.00045 0.00008 -0.00041 -0.00027 0.00056 176 4XX 0.00003 0.00000 -0.00003 -0.00006 0.00011 177 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 178 4ZZ -0.00001 -0.00003 0.00002 -0.00011 0.00016 179 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 180 4XZ 0.00003 0.00001 -0.00003 -0.00001 0.00003 181 4YZ -0.00001 0.00000 -0.00001 -0.00004 -0.00003 182 20 H 1S 0.00009 0.00004 -0.00007 -0.00004 0.00018 183 2S -0.00031 -0.00032 0.00010 -0.00027 0.00023 184 21 H 1S -0.00002 -0.00002 0.00001 0.00005 -0.00013 185 2S -0.00012 -0.00003 0.00012 0.00049 -0.00082 186 22 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170 2PY 0.00000 -0.00056 0.00251 -0.00064 0.00000 171 2PZ -0.00123 0.00000 0.00000 0.00000 0.00000 172 3S 0.00000 -0.00079 0.00369 -0.00124 0.00000 173 3PX 0.00000 0.00000 0.00000 0.00000 0.00074 174 3PY 0.00000 -0.00111 0.00189 -0.00167 0.00000 175 3PZ -0.00415 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 177 4YY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 178 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 -0.00016 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00072 0.00000 0.00000 0.00000 0.00000 182 20 H 1S -0.00020 0.00000 0.00002 0.00000 0.00005 183 2S -0.00031 -0.00005 -0.00016 0.00020 0.00028 184 21 H 1S -0.00076 0.00000 0.00003 0.00000 0.00003 185 2S -0.00160 0.00013 -0.00003 0.00003 0.00017 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00018 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00282 0.00000 0.00004 -0.00001 0.00000 189 2S -0.00972 -0.00003 0.00065 -0.00038 0.00001 161 162 163 164 165 161 4XZ 0.00130 162 4YZ 0.00000 0.00091 163 17 H 1S 0.00104 0.00021 0.21593 164 2S 0.00029 0.00003 0.11187 0.16628 165 18 H 1S 0.00338 0.00098 -0.00052 -0.00841 0.21529 166 2S 0.00078 0.00021 -0.00817 -0.02546 0.11394 167 19 C 1S 0.00000 0.00000 0.00000 0.00009 0.00000 168 2S 0.00000 0.00000 -0.00011 -0.00166 -0.00013 169 2PX 0.00000 0.00000 -0.00012 -0.00196 -0.00008 170 2PY 0.00000 0.00000 -0.00032 -0.00464 -0.00033 171 2PZ 0.00000 0.00104 0.00000 -0.00003 -0.00008 172 3S 0.00000 0.00000 -0.00122 -0.00090 -0.00222 173 3PX 0.00000 0.00000 -0.00112 -0.00407 -0.00056 174 3PY 0.00000 0.00000 -0.00278 -0.00869 -0.00202 175 3PZ 0.00000 0.00072 -0.00020 -0.00031 -0.00076 176 4XX 0.00000 0.00000 0.00000 -0.00005 0.00000 177 4YY 0.00000 0.00000 0.00002 -0.00016 0.00003 178 4ZZ 0.00000 0.00000 0.00000 0.00020 0.00000 179 4XY 0.00000 0.00000 0.00005 0.00028 0.00003 180 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 181 4YZ 0.00000 -0.00012 0.00000 0.00002 0.00003 182 20 H 1S 0.00000 0.00000 -0.00003 -0.00165 0.00000 183 2S -0.00001 0.00002 -0.00165 -0.00908 0.00041 184 21 H 1S 0.00000 0.00003 0.00000 0.00041 -0.00005 185 2S -0.00003 0.00015 0.00038 0.00361 -0.00202 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00001 0.00000 -0.00015 0.00000 188 23 H 1S 0.00000 0.00004 -0.00001 -0.00039 0.00000 189 2S -0.00001 0.00010 -0.00027 -0.00001 -0.00015 166 167 168 169 170 166 2S 0.15893 167 19 C 1S 0.00013 2.05092 168 2S -0.00208 -0.01170 0.30682 169 2PX -0.00121 0.00000 0.00000 0.41187 170 2PY -0.00487 0.00000 0.00000 0.00000 0.38124 171 2PZ -0.00081 0.00000 0.00000 0.00000 0.00000 172 3S -0.00793 -0.03425 0.22724 0.00000 0.00000 173 3PX -0.00243 0.00000 0.00000 0.10595 0.00000 174 3PY -0.00760 0.00000 0.00000 0.00000 0.09887 175 3PZ -0.00160 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00013 -0.00141 0.00014 0.00000 0.00000 177 4YY -0.00003 -0.00123 -0.00365 0.00000 0.00000 178 4ZZ 0.00003 -0.00129 -0.00249 0.00000 0.00000 179 4XY 0.00017 0.00000 0.00000 0.00000 0.00000 180 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00015 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00038 -0.00170 0.02784 0.07933 0.01254 183 2S 0.00361 -0.00043 0.00951 0.05033 0.00744 184 21 H 1S -0.00202 -0.00166 0.02734 0.04266 0.00966 185 2S -0.00835 -0.00064 0.00994 0.02850 0.00581 186 22 H 1S 0.00000 0.00000 -0.00013 -0.00001 -0.00028 187 2S -0.00011 0.00016 -0.00247 -0.00020 -0.00446 188 23 H 1S -0.00017 0.00000 0.00000 0.00000 0.00000 189 2S -0.00034 0.00000 0.00006 0.00000 0.00029 171 172 173 174 175 171 2PZ 0.38896 172 3S 0.00000 0.30210 173 3PX 0.00000 0.00000 0.08585 174 3PY 0.00000 0.00000 0.00000 0.08588 175 3PZ 0.10248 0.00000 0.00000 0.00000 0.09074 176 4XX 0.00000 -0.00022 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.00323 0.00000 0.00000 0.00000 178 4ZZ 0.00000 -0.00010 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00673 0.03034 0.05115 0.00787 0.00549 183 2S 0.00403 -0.00478 0.04890 0.00646 0.00408 184 21 H 1S 0.04456 0.03402 0.02646 0.00710 0.02917 185 2S 0.02893 0.01332 0.02782 0.00656 0.02844 186 22 H 1S -0.00025 -0.00400 -0.00014 -0.00097 -0.00282 187 2S -0.00431 -0.01623 -0.00051 -0.00527 -0.00972 188 23 H 1S 0.00000 0.00007 0.00000 0.00023 0.00000 189 2S 0.00004 0.00130 0.00003 0.00301 0.00018 176 177 178 179 180 176 4XX 0.00114 177 4YY -0.00011 0.00121 178 4ZZ -0.00006 -0.00011 0.00105 179 4XY 0.00000 0.00000 0.00000 0.00096 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00130 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00438 -0.00079 -0.00093 0.00195 0.00104 183 2S 0.00431 -0.00101 -0.00230 0.00042 0.00029 184 21 H 1S 0.00062 -0.00087 0.00099 0.00087 0.00338 185 2S 0.00050 -0.00155 0.00172 0.00021 0.00078 186 22 H 1S 0.00000 0.00004 -0.00001 0.00000 0.00000 187 2S -0.00003 0.00065 -0.00038 0.00001 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 4YZ 0.00091 182 20 H 1S 0.00021 0.21593 183 2S 0.00003 0.11187 0.16628 184 21 H 1S 0.00098 -0.00052 -0.00841 0.21529 185 2S 0.00021 -0.00817 -0.02546 0.11394 0.15893 186 22 H 1S 0.00004 -0.00001 -0.00039 0.00000 -0.00017 187 2S 0.00010 -0.00027 -0.00001 -0.00015 -0.00034 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 -0.00015 0.00000 -0.00011 186 187 188 189 186 22 H 1S 0.21714 187 2S 0.11577 0.16496 188 23 H 1S 0.00000 0.00000 0.21714 189 2S 0.00000 0.00000 0.11577 0.16496 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.70992 3 2PX 0.73000 4 2PY 0.53059 5 2PZ 0.72494 6 3S 0.45533 7 3PX 0.24763 8 3PY 0.09849 9 3PZ 0.23702 10 4XX 0.01406 11 4YY 0.00335 12 4ZZ 0.01373 13 4XY 0.01769 14 4XZ 0.00681 15 4YZ 0.01936 16 2 C 1S 1.99219 17 2S 0.70394 18 2PX 0.59317 19 2PY 0.75709 20 2PZ 0.65429 21 3S 0.49498 22 3PX 0.25386 23 3PY 0.17399 24 3PZ 0.26762 25 4XX -0.00743 26 4YY 0.00527 27 4ZZ -0.00003 28 4XY 0.01112 29 4XZ 0.01091 30 4YZ 0.01425 31 3 C 1S 1.99219 32 2S 0.70394 33 2PX 0.59317 34 2PY 0.75709 35 2PZ 0.65430 36 3S 0.49498 37 3PX 0.25387 38 3PY 0.17399 39 3PZ 0.26762 40 4XX -0.00743 41 4YY 0.00527 42 4ZZ -0.00003 43 4XY 0.01112 44 4XZ 0.01091 45 4YZ 0.01425 46 4 H 1S 0.54161 47 2S 0.31783 48 5 H 1S 0.52970 49 2S 0.30213 50 6 H 1S 0.52970 51 2S 0.30213 52 7 H 1S 0.54013 53 2S 0.30934 54 8 O 1S 1.99234 55 2S 0.89932 56 2PX 0.93696 57 2PY 0.96356 58 2PZ 1.01237 59 3S 1.00625 60 3PX 0.52121 61 3PY 0.55960 62 3PZ 0.56879 63 4XX 0.00128 64 4YY -0.00122 65 4ZZ -0.00484 66 4XY 0.00766 67 4XZ 0.00371 68 4YZ 0.00696 69 9 O 1S 1.99234 70 2S 0.89932 71 2PX 0.93696 72 2PY 0.96356 73 2PZ 1.01237 74 3S 1.00625 75 3PX 0.52121 76 3PY 0.55960 77 3PZ 0.56879 78 4XX 0.00128 79 4YY -0.00122 80 4ZZ -0.00484 81 4XY 0.00766 82 4XZ 0.00371 83 4YZ 0.00696 84 10 C 1S 1.99191 85 2S 0.70501 86 2PX 0.64895 87 2PY 0.74795 88 2PZ 0.68315 89 3S 0.50002 90 3PX 0.32197 91 3PY 0.20203 92 3PZ 0.30109 93 4XX -0.01176 94 4YY 0.00155 95 4ZZ -0.00528 96 4XY 0.00869 97 4XZ 0.00540 98 4YZ 0.00997 99 11 C 1S 1.99262 100 2S 0.70383 101 2PX 0.61236 102 2PY 0.72535 103 2PZ 0.68244 104 3S 0.59619 105 3PX 0.32768 106 3PY 0.24311 107 3PZ 0.25795 108 4XX -0.01515 109 4YY 0.01157 110 4ZZ -0.00535 111 4XY 0.00395 112 4XZ 0.00662 113 4YZ 0.00631 114 12 C 1S 1.99262 115 2S 0.70383 116 2PX 0.61236 117 2PY 0.72535 118 2PZ 0.68244 119 3S 0.59619 120 3PX 0.32768 121 3PY 0.24311 122 3PZ 0.25795 123 4XX -0.01515 124 4YY 0.01157 125 4ZZ -0.00535 126 4XY 0.00395 127 4XZ 0.00662 128 4YZ 0.00631 129 13 C 1S 1.99191 130 2S 0.70501 131 2PX 0.64895 132 2PY 0.74795 133 2PZ 0.68315 134 3S 0.50002 135 3PX 0.32197 136 3PY 0.20203 137 3PZ 0.30110 138 4XX -0.01176 139 4YY 0.00155 140 4ZZ -0.00528 141 4XY 0.00869 142 4XZ 0.00540 143 4YZ 0.00997 144 14 H 1S 0.53307 145 2S 0.35110 146 15 H 1S 0.53307 147 2S 0.35110 148 16 C 1S 1.99220 149 2S 0.68132 150 2PX 0.72499 151 2PY 0.68460 152 2PZ 0.69614 153 3S 0.58934 154 3PX 0.33284 155 3PY 0.27010 156 3PZ 0.28727 157 4XX 0.00505 158 4YY -0.00217 159 4ZZ -0.00062 160 4XY 0.00716 161 4XZ 0.00969 162 4YZ 0.00762 163 17 H 1S 0.53199 164 2S 0.32147 165 18 H 1S 0.52953 166 2S 0.32409 167 19 C 1S 1.99220 168 2S 0.68132 169 2PX 0.72499 170 2PY 0.68460 171 2PZ 0.69614 172 3S 0.58934 173 3PX 0.33283 174 3PY 0.27010 175 3PZ 0.28727 176 4XX 0.00505 177 4YY -0.00217 178 4ZZ -0.00062 179 4XY 0.00716 180 4XZ 0.00969 181 4YZ 0.00762 182 20 H 1S 0.53199 183 2S 0.32147 184 21 H 1S 0.52953 185 2S 0.32409 186 22 H 1S 0.53359 187 2S 0.34361 188 23 H 1S 0.53359 189 2S 0.34361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669057 -0.058175 -0.058175 0.360626 0.005649 0.005649 2 C -0.058175 4.923714 0.490226 0.004887 0.381030 -0.042179 3 C -0.058175 0.490226 4.923721 0.004887 -0.042178 0.381030 4 H 0.360626 0.004887 0.004887 0.665518 -0.000394 -0.000394 5 H 0.005649 0.381030 -0.042178 -0.000394 0.540698 -0.000191 6 H 0.005649 -0.042179 0.381030 -0.000394 -0.000191 0.540699 7 H 0.366220 0.003982 0.003982 -0.072755 0.000081 0.000081 8 O 0.255654 -0.039175 0.230646 -0.050938 0.002500 -0.036733 9 O 0.255654 0.230647 -0.039176 -0.050937 -0.036733 0.002500 10 C -0.000126 -0.016894 -0.022834 -0.000062 -0.004214 0.002106 11 C 0.000261 0.109654 -0.006324 0.000714 -0.018626 0.001041 12 C 0.000261 -0.006324 0.109656 0.000714 0.001041 -0.018627 13 C -0.000126 -0.022835 -0.016895 -0.000062 0.002106 -0.004214 14 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 15 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 16 C -0.000447 -0.004119 -0.014420 0.000522 0.000461 0.000286 17 H -0.000292 -0.010508 0.000553 -0.001803 0.000522 -0.000050 18 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 19 C -0.000447 -0.014421 -0.004120 0.000522 0.000286 0.000461 20 H -0.000292 0.000553 -0.010508 -0.001803 -0.000050 0.000522 21 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 22 H -0.000038 0.001100 -0.008902 0.000009 -0.000034 -0.000380 23 H -0.000038 -0.008902 0.001099 0.000009 -0.000380 -0.000034 7 8 9 10 11 12 1 C 0.366220 0.255654 0.255654 -0.000126 0.000261 0.000261 2 C 0.003982 -0.039175 0.230647 -0.016894 0.109654 -0.006324 3 C 0.003982 0.230646 -0.039176 -0.022834 -0.006324 0.109656 4 H -0.072755 -0.050938 -0.050937 -0.000062 0.000714 0.000714 5 H 0.000081 0.002500 -0.036733 -0.004214 -0.018626 0.001041 6 H 0.000081 -0.036733 0.002500 0.002106 0.001041 -0.018627 7 H 0.618322 -0.035475 -0.035475 0.000006 -0.000074 -0.000074 8 O -0.035475 8.190567 -0.042485 0.000474 -0.000388 -0.010796 9 O -0.035475 -0.042485 8.190565 0.000580 -0.010796 -0.000388 10 C 0.000006 0.000474 0.000580 4.906226 0.553423 -0.043943 11 C -0.000074 -0.000388 -0.010796 0.553423 4.999265 -0.022711 12 C -0.000074 -0.010796 -0.000388 -0.043943 -0.022711 4.999269 13 C 0.000006 0.000580 0.000474 0.509926 -0.043944 0.553420 14 H 0.000000 0.000001 -0.000014 0.367130 -0.052127 0.006077 15 H 0.000000 -0.000014 0.000001 -0.051751 0.006077 -0.052127 16 C 0.000065 0.000320 -0.004498 -0.023519 0.374477 -0.033023 17 H 0.000259 0.000124 0.013081 0.003493 -0.033816 0.001388 18 H -0.000002 -0.000028 0.000029 -0.005863 -0.039434 0.002384 19 C 0.000065 -0.004498 0.000320 -0.031231 -0.033023 0.374476 20 H 0.000259 0.013080 0.000124 0.001074 0.001389 -0.033815 21 H -0.000002 0.000029 -0.000028 0.001688 0.002384 -0.039435 22 H 0.000000 0.000523 -0.000011 0.007379 0.000137 0.361913 23 H 0.000000 -0.000011 0.000523 -0.042416 0.361913 0.000137 13 14 15 16 17 18 1 C -0.000126 0.000000 0.000000 -0.000447 -0.000292 -0.000014 2 C -0.022835 0.000631 -0.000074 -0.004119 -0.010508 0.002064 3 C -0.016895 -0.000074 0.000631 -0.014420 0.000553 0.000341 4 H -0.000062 0.000000 0.000000 0.000522 -0.001803 0.000088 5 H 0.002106 0.000298 0.000020 0.000461 0.000522 -0.000059 6 H -0.004214 0.000020 0.000298 0.000286 -0.000050 0.000003 7 H 0.000006 0.000000 0.000000 0.000065 0.000259 -0.000002 8 O 0.000580 0.000001 -0.000014 0.000320 0.000124 -0.000028 9 O 0.000474 -0.000014 0.000001 -0.004498 0.013081 0.000029 10 C 0.509926 0.367130 -0.051751 -0.023519 0.003493 -0.005863 11 C -0.043944 -0.052127 0.006077 0.374477 -0.033816 -0.039434 12 C 0.553420 0.006077 -0.052127 -0.033023 0.001388 0.002384 13 C 4.906231 -0.051751 0.367131 -0.031231 0.001074 0.001688 14 H -0.051751 0.624220 -0.007408 0.005698 -0.000199 -0.000050 15 H 0.367131 -0.007408 0.624220 -0.000156 0.000017 -0.000001 16 C -0.031231 0.005698 -0.000156 5.060583 0.352746 0.375820 17 H 0.001074 -0.000199 0.000017 0.352746 0.605944 -0.042569 18 H 0.001688 -0.000050 -0.000001 0.375820 -0.042569 0.602095 19 C -0.023519 -0.000156 0.005698 0.333678 -0.027675 -0.034061 20 H 0.003493 0.000017 -0.000199 -0.027675 -0.012411 0.004405 21 H -0.005863 -0.000001 -0.000050 -0.034060 0.004405 -0.012447 22 H -0.042416 -0.000145 -0.007995 0.005215 -0.000156 -0.000112 23 H 0.007379 -0.007995 -0.000145 -0.051200 -0.000666 -0.000656 19 20 21 22 23 1 C -0.000447 -0.000292 -0.000014 -0.000038 -0.000038 2 C -0.014421 0.000553 0.000341 0.001100 -0.008902 3 C -0.004120 -0.010508 0.002064 -0.008902 0.001099 4 H 0.000522 -0.001803 0.000088 0.000009 0.000009 5 H 0.000286 -0.000050 0.000003 -0.000034 -0.000380 6 H 0.000461 0.000522 -0.000059 -0.000380 -0.000034 7 H 0.000065 0.000259 -0.000002 0.000000 0.000000 8 O -0.004498 0.013080 0.000029 0.000523 -0.000011 9 O 0.000320 0.000124 -0.000028 -0.000011 0.000523 10 C -0.031231 0.001074 0.001688 0.007379 -0.042416 11 C -0.033023 0.001389 0.002384 0.000137 0.361913 12 C 0.374476 -0.033815 -0.039435 0.361913 0.000137 13 C -0.023519 0.003493 -0.005863 -0.042416 0.007379 14 H -0.000156 0.000017 -0.000001 -0.000145 -0.007995 15 H 0.005698 -0.000199 -0.000050 -0.007995 -0.000145 16 C 0.333678 -0.027675 -0.034060 0.005215 -0.051200 17 H -0.027675 -0.012411 0.004405 -0.000156 -0.000666 18 H -0.034061 0.004405 -0.012447 -0.000112 -0.000656 19 C 5.060584 0.352747 0.375820 -0.051200 0.005215 20 H 0.352747 0.605942 -0.042569 -0.000666 -0.000156 21 H 0.375820 -0.042569 0.602096 -0.000656 -0.000112 22 H -0.051200 -0.000666 -0.000656 0.613634 -0.000004 23 H 0.005215 -0.000156 -0.000112 -0.000004 0.613634 Mulliken charges: 1 1 C 0.199154 2 C 0.074776 3 C 0.074771 4 H 0.140561 5 H 0.168164 6 H 0.168164 7 H 0.150528 8 O -0.473958 9 O -0.473957 10 C -0.110652 11 C -0.149470 12 C -0.149472 13 C -0.110653 14 H 0.115826 15 H 0.115826 16 C -0.285525 17 H 0.146539 18 H 0.146378 19 C -0.285524 20 H 0.146539 21 H 0.146378 22 H 0.122804 23 H 0.122804 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490243 2 C 0.242939 3 C 0.242934 8 O -0.473958 9 O -0.473957 10 C 0.005174 11 C -0.026666 12 C -0.026668 13 C 0.005173 16 C 0.007392 19 C 0.007393 APT charges: 1 1 C 0.788457 2 C 0.345742 3 C 0.345730 4 H -0.070692 5 H 0.008165 6 H 0.008165 7 H -0.078369 8 O -0.678495 9 O -0.678501 10 C -0.099184 11 C 0.123510 12 C 0.123516 13 C -0.099192 14 H 0.001911 15 H 0.001911 16 C 0.068941 17 H -0.021294 18 H -0.041894 19 C 0.068941 20 H -0.021293 21 H -0.041894 22 H -0.027091 23 H -0.027091 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639396 2 C 0.353908 3 C 0.353895 8 O -0.678495 9 O -0.678501 10 C -0.097272 11 C 0.096419 12 C 0.096426 13 C -0.097281 16 C 0.005753 19 C 0.005753 Electronic spatial extent (au): = 1462.8833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0612 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= -2.5920 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= -2.5920 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3332 YYY= -0.0001 ZZZ= -4.5892 XYY= 4.5858 XXY= 0.0001 XXZ= 2.3227 XZZ= -4.2930 YZZ= 0.0000 YYZ= -4.6297 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3593 YYYY= -454.0213 ZZZZ= -400.8060 XXXY= -0.0004 XXXZ= -25.2431 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 1.4208 ZZZY= -0.0002 XXYY= -270.3083 XXZZ= -230.4607 YYZZ= -137.0168 XXYZ= 0.0003 YYXZ= -2.4750 ZZXY= 0.0000 N-N= 6.505327392791D+02 E-N=-2.466034033335D+03 KE= 4.958567218911D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026207 2 O -19.176831 29.026295 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186435 15.890010 7 O -10.186413 15.884504 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296511 13 O -1.013195 2.785728 14 O -0.829083 1.400528 15 O -0.765910 1.721691 16 O -0.733694 1.473751 17 O -0.728676 1.513930 18 O -0.643758 1.895231 19 O -0.614530 1.756567 20 O -0.603988 1.457180 21 O -0.584675 1.408521 22 O -0.532373 1.336096 23 O -0.511536 1.178834 24 O -0.494177 0.996016 25 O -0.470195 1.352495 26 O -0.446714 1.573907 27 O -0.443552 1.142772 28 O -0.441051 1.573988 29 O -0.405579 1.357443 30 O -0.397902 1.212978 31 O -0.389633 1.719197 32 O -0.384146 1.292265 33 O -0.373286 1.574920 34 O -0.355257 2.366906 35 O -0.348815 1.413640 36 O -0.328580 1.796853 37 O -0.319424 1.470108 38 O -0.317078 1.391307 39 O -0.286258 1.368465 40 O -0.198004 1.279520 41 O -0.185597 1.798745 42 V -0.006986 1.479528 43 V 0.010187 1.673708 44 V 0.083784 0.940031 45 V 0.112324 0.984455 46 V 0.119131 1.770395 47 V 0.122473 1.842698 48 V 0.123160 1.000006 49 V 0.135170 1.073442 50 V 0.144245 1.535428 51 V 0.145258 1.041205 52 V 0.163940 1.653316 53 V 0.171443 1.388436 54 V 0.177647 1.367762 55 V 0.192699 1.270980 56 V 0.197768 2.353259 57 V 0.203002 1.219672 58 V 0.228870 1.314621 59 V 0.236119 1.143556 60 V 0.242718 1.412511 61 V 0.249117 1.439815 62 V 0.304390 1.683470 63 V 0.313627 1.479594 64 V 0.326618 1.752226 65 V 0.370135 2.525702 66 V 0.432161 1.929594 67 V 0.473979 1.814285 68 V 0.477974 1.842652 69 V 0.491399 1.616002 70 V 0.508302 2.036336 71 V 0.523168 2.095562 72 V 0.546530 2.522656 73 V 0.547873 1.755776 74 V 0.548669 2.108151 75 V 0.568904 2.371510 76 V 0.579347 2.171883 77 V 0.607436 2.323841 78 V 0.613355 1.950980 79 V 0.618228 1.942450 80 V 0.636306 2.358892 81 V 0.663090 2.521672 82 V 0.678634 2.532032 83 V 0.712831 2.399498 84 V 0.722927 2.418495 85 V 0.740943 2.512538 86 V 0.751900 2.579599 87 V 0.775360 2.174414 88 V 0.795752 2.393723 89 V 0.798774 2.614824 90 V 0.810696 2.533177 91 V 0.828476 2.500806 92 V 0.842089 2.285706 93 V 0.854433 2.766060 94 V 0.864506 2.706420 95 V 0.880608 2.597121 96 V 0.884453 2.489095 97 V 0.885198 2.710971 98 V 0.887090 2.868354 99 V 0.898055 2.577258 100 V 0.913839 2.700583 101 V 0.937169 2.656017 102 V 0.940299 2.589385 103 V 0.951231 2.714959 104 V 1.007937 2.256277 105 V 1.014394 2.336106 106 V 1.022960 2.836236 107 V 1.027239 2.465135 108 V 1.092085 3.076106 109 V 1.099201 2.654247 110 V 1.114147 2.823438 111 V 1.149210 2.615996 112 V 1.151854 2.999964 113 V 1.189446 2.470871 114 V 1.204049 2.548119 115 V 1.251270 2.394748 116 V 1.264398 2.522637 117 V 1.367270 2.620174 118 V 1.370442 2.851780 119 V 1.398334 2.557568 120 V 1.427078 2.655341 121 V 1.432160 2.569734 122 V 1.438591 2.643691 123 V 1.475740 2.604531 124 V 1.492043 2.727385 125 V 1.526425 2.731797 126 V 1.585282 2.729114 127 V 1.639983 2.848153 128 V 1.661085 2.867818 129 V 1.720438 2.847515 130 V 1.723417 2.956254 131 V 1.758456 2.890048 132 V 1.770893 3.084046 133 V 1.794192 3.089685 134 V 1.860012 3.080350 135 V 1.877775 3.223074 136 V 1.885339 3.369063 137 V 1.908418 3.243896 138 V 1.935611 3.247700 139 V 1.958246 3.419519 140 V 1.976516 3.549592 141 V 1.978374 3.699130 142 V 1.981020 3.551855 143 V 2.000540 3.502517 144 V 2.019371 3.666314 145 V 2.041582 3.521362 146 V 2.088895 3.490919 147 V 2.120235 3.689743 148 V 2.140819 3.517848 149 V 2.160226 3.640699 150 V 2.230107 3.505945 151 V 2.254876 3.549623 152 V 2.262029 3.557643 153 V 2.279881 3.600170 154 V 2.291941 3.680061 155 V 2.309598 3.817635 156 V 2.318543 3.601891 157 V 2.371181 3.779164 158 V 2.401510 3.844976 159 V 2.434366 3.875126 160 V 2.448093 3.771407 161 V 2.451438 3.854169 162 V 2.484077 3.927510 163 V 2.522269 3.909304 164 V 2.545385 4.007289 165 V 2.598902 4.362550 166 V 2.627404 4.427866 167 V 2.645179 4.262195 168 V 2.675689 4.223214 169 V 2.692960 4.304456 170 V 2.694418 4.369072 171 V 2.736157 4.291620 172 V 2.765936 4.303071 173 V 2.803888 4.577625 174 V 2.866863 4.485895 175 V 2.879939 4.651899 176 V 2.944567 4.768117 177 V 3.105771 4.916570 178 V 3.131193 4.838744 179 V 4.006240 10.862523 180 V 4.105767 10.794568 181 V 4.127666 10.147708 182 V 4.252017 10.394694 183 V 4.268091 10.250129 184 V 4.362063 10.479351 185 V 4.370177 10.258836 186 V 4.448571 10.340542 187 V 4.489348 10.367746 188 V 4.649655 10.705343 189 V 4.874516 11.552586 Total kinetic energy from orbitals= 4.958567218911D+02 Exact polarizability: 121.188 0.000 96.577 -6.401 0.000 86.090 Approx polarizability: 204.010 0.000 180.117 -8.212 -0.001 127.239 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 --- -528.8160 -6.6063 -0.0009 -0.0009 0.0002 1.2771 Low frequencies --- 12.4770 98.5178 123.2278 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6102537 5.1133928 9.0146938 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 -- -528.8160 98.5130 123.2243 Red. masses -- 6.9480 4.2689 2.4720 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.1001 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 0.15 2 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 3 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 4 1 0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 0.06 5 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 6 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 7 1 0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 0.63 8 8 0.03 -0.02 -0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 9 8 0.03 0.02 -0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 10 6 -0.01 0.06 -0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 11 6 -0.33 0.08 -0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 12 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 13 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 14 1 0.16 -0.01 0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 15 1 0.16 0.01 0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 16 6 0.00 0.00 0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 17 1 0.03 0.01 0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 18 1 0.11 -0.02 -0.10 0.07 -0.10 0.02 0.06 0.01 0.02 19 6 0.00 0.00 0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 20 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 21 1 0.11 0.02 -0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 22 1 -0.16 -0.06 -0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 23 1 -0.16 0.06 -0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 4 5 6 A A A Frequencies -- 135.1332 173.0468 200.0791 Red. masses -- 4.5137 4.0377 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4446 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.19 0.00 0.15 0.00 0.00 0.00 2 6 -0.06 0.07 -0.09 -0.02 0.00 -0.09 -0.01 0.02 0.00 3 6 0.06 0.07 0.09 -0.02 0.00 -0.09 0.01 0.02 0.00 4 1 0.00 -0.21 0.00 0.30 0.00 0.13 0.00 -0.05 0.00 5 1 0.09 0.09 -0.06 -0.09 -0.01 -0.10 0.00 0.03 -0.01 6 1 -0.09 0.09 0.06 -0.09 0.01 -0.10 0.00 0.03 0.01 7 1 0.00 0.06 0.00 0.17 0.00 0.27 0.00 0.05 0.00 8 8 0.08 0.02 0.18 0.12 0.00 0.09 0.04 0.01 0.05 9 8 -0.08 0.02 -0.18 0.12 0.00 0.09 -0.04 0.01 -0.05 10 6 0.08 -0.02 0.08 0.05 0.00 0.06 -0.02 -0.03 -0.02 11 6 0.21 -0.07 0.16 -0.04 0.00 -0.06 0.00 -0.02 0.01 12 6 -0.21 -0.07 -0.16 -0.04 0.00 -0.06 0.00 -0.02 -0.01 13 6 -0.08 -0.02 -0.08 0.05 0.00 0.06 0.02 -0.03 0.02 14 1 0.16 -0.05 0.15 0.15 0.00 0.13 -0.06 -0.02 -0.06 15 1 -0.16 -0.05 -0.15 0.15 0.00 0.13 0.06 -0.02 0.06 16 6 -0.03 0.01 0.05 -0.21 0.00 -0.11 0.16 0.01 0.05 17 1 -0.10 0.05 -0.13 -0.24 -0.02 -0.23 0.31 -0.16 0.31 18 1 -0.20 0.04 0.23 -0.30 0.01 -0.02 0.42 0.21 -0.10 19 6 0.03 0.01 -0.05 -0.21 0.00 -0.11 -0.16 0.01 -0.05 20 1 0.10 0.05 0.13 -0.24 0.02 -0.23 -0.31 -0.16 -0.31 21 1 0.20 0.04 -0.23 -0.30 -0.01 -0.02 -0.42 0.21 0.10 22 1 -0.28 -0.08 -0.22 -0.04 0.00 -0.07 0.03 -0.01 -0.02 23 1 0.28 -0.08 0.22 -0.04 0.00 -0.07 -0.03 -0.01 0.02 7 8 9 A A A Frequencies -- 244.2514 278.3653 369.6540 Red. masses -- 6.9582 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2556 0.6298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.13 0.00 -0.05 0.00 0.00 0.01 2 6 -0.12 -0.25 0.00 0.05 0.01 -0.12 0.12 0.00 0.16 3 6 0.12 -0.25 0.00 0.05 -0.01 -0.12 0.12 0.00 0.16 4 1 0.00 -0.08 0.00 0.04 0.00 -0.04 0.05 0.00 0.00 5 1 -0.22 -0.31 0.01 0.08 -0.03 -0.07 0.18 0.01 0.17 6 1 0.22 -0.31 -0.01 0.08 0.03 -0.07 0.18 -0.01 0.17 7 1 0.00 0.35 0.00 0.14 0.00 -0.13 -0.01 0.00 0.07 8 8 0.31 -0.06 0.10 0.17 0.01 0.01 -0.03 -0.01 -0.03 9 8 -0.31 -0.06 -0.10 0.17 -0.01 0.01 -0.03 0.01 -0.03 10 6 -0.02 0.12 -0.03 -0.25 0.00 -0.08 -0.04 0.00 -0.12 11 6 -0.06 0.10 -0.08 -0.05 -0.01 0.10 0.12 -0.01 0.04 12 6 0.06 0.10 0.08 -0.05 0.01 0.10 0.12 0.01 0.04 13 6 0.02 0.12 0.03 -0.25 0.00 -0.08 -0.04 0.00 -0.12 14 1 -0.02 0.14 -0.05 -0.46 0.00 -0.23 -0.15 -0.02 -0.18 15 1 0.02 0.14 0.05 -0.46 0.00 -0.23 -0.15 0.02 -0.18 16 6 -0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 17 1 -0.05 0.10 -0.06 0.01 0.00 0.14 -0.19 -0.01 -0.28 18 1 -0.05 0.00 -0.07 0.02 -0.01 0.09 -0.32 0.00 0.15 19 6 0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 20 1 0.05 0.10 0.06 0.01 0.00 0.14 -0.19 0.01 -0.28 21 1 0.05 0.00 0.07 0.02 0.01 0.09 -0.32 0.00 0.15 22 1 0.00 0.09 0.06 -0.08 0.01 0.12 0.20 0.03 0.08 23 1 0.00 0.09 -0.06 -0.08 -0.01 0.12 0.20 -0.03 0.08 10 11 12 A A A Frequencies -- 507.8317 539.4775 592.9182 Red. masses -- 4.7172 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5676 0.8390 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 3 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 4 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 5 1 0.13 0.03 0.12 -0.10 0.05 -0.11 0.24 -0.04 0.23 6 1 -0.13 0.03 -0.12 0.10 0.05 0.11 -0.24 -0.04 -0.23 7 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 8 8 0.06 0.03 0.06 -0.01 0.01 -0.01 0.05 0.03 0.06 9 8 -0.06 0.03 -0.06 0.01 0.01 0.01 -0.05 0.03 -0.06 10 6 0.14 0.04 0.20 0.21 -0.14 0.00 -0.04 -0.06 -0.16 11 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 0.10 -0.03 -0.01 12 6 0.11 0.05 0.02 -0.02 -0.03 0.14 -0.10 -0.03 0.01 13 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.06 0.16 14 1 0.31 -0.03 0.37 0.45 -0.05 0.11 -0.18 0.04 -0.33 15 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 0.18 0.04 0.33 16 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 0.01 0.06 -0.04 17 1 0.02 -0.10 0.17 0.08 0.09 -0.12 -0.05 0.08 -0.25 18 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 -0.17 0.03 0.11 19 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 -0.01 0.06 0.04 20 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 0.05 0.08 0.25 21 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 0.17 0.03 -0.11 22 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 0.05 -0.02 -0.02 23 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 -0.05 -0.02 0.02 13 14 15 A A A Frequencies -- 595.6402 707.3920 745.7566 Red. masses -- 5.4318 1.2350 5.6447 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8943 31.6005 1.8726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 0.00 -0.01 0.13 0.00 -0.13 2 6 -0.05 -0.02 -0.07 -0.01 0.02 0.03 -0.09 -0.02 0.09 3 6 -0.05 0.02 -0.07 -0.01 -0.02 0.03 -0.09 0.02 0.09 4 1 -0.02 0.00 0.01 0.03 0.00 -0.02 0.26 0.00 -0.18 5 1 -0.20 0.00 -0.14 0.26 -0.06 0.19 0.14 0.22 -0.04 6 1 -0.20 0.00 -0.14 0.26 0.06 0.19 0.14 -0.22 -0.04 7 1 -0.01 0.00 0.01 0.02 0.00 -0.01 0.15 0.00 -0.10 8 8 -0.01 0.00 0.01 0.01 0.04 0.00 0.00 0.36 0.00 9 8 -0.01 0.00 0.01 0.01 -0.04 0.00 0.00 -0.36 0.00 10 6 0.14 0.03 -0.17 0.04 -0.02 0.04 -0.03 0.01 -0.04 11 6 0.02 0.31 0.02 -0.01 0.05 -0.01 -0.01 0.01 -0.01 12 6 0.02 -0.31 0.02 -0.01 -0.05 -0.01 -0.01 -0.01 -0.01 13 6 0.14 -0.03 -0.17 0.04 0.02 0.04 -0.03 -0.01 -0.04 14 1 0.03 -0.21 -0.08 -0.31 0.03 -0.24 0.27 -0.07 0.22 15 1 0.03 0.21 -0.08 -0.31 -0.03 -0.24 0.27 0.07 0.22 16 6 -0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 17 1 -0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 -0.04 0.07 18 1 -0.14 -0.11 0.20 0.01 0.01 -0.02 0.05 0.04 -0.05 19 6 -0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 20 1 -0.09 0.04 -0.04 0.00 0.02 -0.02 0.03 0.04 0.07 21 1 -0.14 0.11 0.20 0.01 -0.01 -0.02 0.05 -0.04 -0.05 22 1 0.04 -0.30 0.09 -0.39 -0.11 -0.24 0.20 0.02 0.13 23 1 0.04 0.30 0.09 -0.39 0.11 -0.24 0.20 -0.02 0.13 16 17 18 A A A Frequencies -- 782.8923 811.9926 834.9172 Red. masses -- 1.2027 1.8121 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7265 0.0033 19.2705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.03 0.00 2 6 -0.01 0.02 0.00 -0.08 0.07 0.02 0.08 -0.06 -0.05 3 6 -0.01 -0.02 0.00 0.08 0.07 -0.02 -0.08 -0.06 0.05 4 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.06 0.00 5 1 0.37 -0.21 0.32 0.18 -0.05 0.21 -0.36 0.21 -0.42 6 1 0.37 0.21 0.32 -0.18 -0.05 -0.21 0.36 0.21 0.42 7 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.08 0.00 8 8 0.01 -0.03 0.00 0.04 -0.05 -0.03 0.00 0.01 -0.01 9 8 0.01 0.03 0.00 -0.04 -0.05 0.03 0.00 0.01 0.01 10 6 -0.03 0.00 -0.03 0.10 -0.04 0.02 0.06 -0.01 0.00 11 6 -0.02 0.05 0.00 0.02 0.06 0.01 0.02 0.02 0.01 12 6 -0.02 -0.05 0.00 -0.02 0.06 -0.01 -0.02 0.02 -0.01 13 6 -0.03 0.00 -0.03 -0.10 -0.04 -0.02 -0.06 -0.01 0.00 14 1 0.22 -0.09 0.21 -0.15 0.00 -0.17 -0.14 0.04 -0.18 15 1 0.22 0.09 0.21 0.15 0.00 0.17 0.14 0.04 0.18 16 6 -0.03 0.03 -0.02 0.03 -0.02 0.03 0.02 -0.01 0.06 17 1 0.07 -0.09 0.16 0.00 -0.04 -0.10 -0.03 0.01 -0.05 18 1 0.15 0.12 -0.15 -0.06 -0.03 0.11 -0.07 0.02 0.15 19 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.03 -0.02 -0.01 -0.06 20 1 0.07 0.09 0.16 0.00 -0.04 0.10 0.03 0.01 0.05 21 1 0.15 -0.12 -0.15 0.06 -0.03 -0.11 0.07 0.02 -0.15 22 1 0.06 -0.03 0.08 0.47 0.14 0.25 0.17 0.05 0.10 23 1 0.06 0.03 0.08 -0.47 0.14 -0.25 -0.17 0.05 -0.10 19 20 21 A A A Frequencies -- 840.1775 855.6442 875.8237 Red. masses -- 2.2463 1.4311 3.2619 Frc consts -- 0.9342 0.6173 1.4742 IR Inten -- 0.0201 0.2016 20.3581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.17 0.08 3 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 5 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 6 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 7 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 10 6 -0.05 0.01 0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 11 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 12 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 13 6 -0.05 -0.01 0.05 0.02 -0.01 0.04 0.04 0.02 0.03 14 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 15 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 16 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 17 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 18 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 19 6 0.11 -0.14 -0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 20 1 -0.08 -0.41 -0.35 0.13 0.18 0.17 0.01 0.04 -0.05 21 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 22 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 23 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 22 23 24 A A A Frequencies -- 924.8026 948.6887 961.8722 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6107 48.4153 1.5863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.32 0.00 0.01 0.00 -0.01 2 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 0.03 0.03 3 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 -0.03 0.03 4 1 0.00 0.05 0.00 0.00 0.19 0.00 0.02 0.00 -0.01 5 1 -0.01 0.10 -0.11 0.39 0.20 -0.06 -0.12 0.20 -0.15 6 1 0.01 0.10 0.11 -0.39 0.20 0.06 -0.12 -0.20 -0.15 7 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 8 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 0.01 -0.02 -0.01 9 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 0.01 0.02 -0.01 10 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 -0.03 -0.03 -0.04 11 6 0.02 0.12 0.09 0.00 -0.03 -0.02 0.05 -0.01 0.06 12 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 0.05 0.01 0.06 13 6 0.04 -0.04 -0.04 0.02 0.01 0.04 -0.03 0.03 -0.04 14 1 -0.22 -0.24 0.07 0.22 0.03 0.11 0.24 -0.10 0.20 15 1 0.22 -0.24 -0.07 -0.22 0.03 -0.11 0.24 0.10 0.20 16 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 0.04 -0.02 17 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 0.03 -0.01 0.01 18 1 0.05 -0.20 -0.21 0.00 0.05 0.05 0.02 0.15 0.02 19 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 -0.04 -0.02 20 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 0.03 0.01 0.01 21 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 0.02 -0.15 0.02 22 1 -0.05 0.11 -0.25 0.06 -0.02 0.08 -0.50 -0.07 -0.15 23 1 0.05 0.11 0.25 -0.06 -0.02 -0.08 -0.50 0.07 -0.15 25 26 27 A A A Frequencies -- 962.4948 1007.0729 1012.0953 Red. masses -- 1.7863 5.4126 1.7601 Frc consts -- 0.9750 3.2343 1.0623 IR Inten -- 12.9741 19.6643 7.3891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 2 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 3 6 0.01 -0.01 0.01 0.21 0.06 -0.18 0.02 0.02 0.01 4 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 5 1 -0.07 -0.04 -0.01 0.15 -0.24 -0.08 0.08 -0.01 0.05 6 1 0.07 -0.04 0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 7 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 8 8 0.00 0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 9 8 0.00 0.02 0.00 -0.05 -0.16 0.02 0.01 -0.01 0.00 10 6 -0.03 -0.04 -0.12 0.00 -0.01 -0.03 0.08 -0.06 -0.05 11 6 0.01 0.10 0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 12 6 -0.01 0.10 -0.02 0.02 0.03 0.04 0.05 0.09 0.04 13 6 0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 14 1 0.51 -0.13 0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 15 1 -0.51 -0.13 -0.33 0.09 0.01 0.04 0.15 0.02 0.27 16 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 17 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 18 1 -0.06 -0.08 0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 19 6 -0.02 -0.04 -0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 20 1 0.02 -0.06 0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 21 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 22 1 0.13 0.11 -0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.33 23 1 -0.13 0.11 0.01 -0.23 0.00 -0.02 0.49 0.00 0.33 28 29 30 A A A Frequencies -- 1022.2370 1053.6314 1071.1448 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1891 5.9470 96.9560 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 2 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 3 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 4 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 5 1 0.01 -0.13 0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 6 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 7 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 8 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 9 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 10 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 11 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 12 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 13 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 14 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 15 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 16 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 17 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 18 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 19 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 20 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 21 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 22 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 23 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 31 32 33 A A A Frequencies -- 1095.3075 1111.4548 1158.1910 Red. masses -- 3.1551 1.7231 1.4830 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6401 0.6255 6.9893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 2 6 -0.13 0.00 0.21 -0.01 0.01 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 0.00 -0.19 0.00 -0.01 0.00 0.01 0.61 0.00 -0.29 5 1 -0.58 0.12 -0.04 0.03 0.03 0.00 0.02 0.01 -0.01 6 1 0.58 0.12 0.04 0.03 -0.03 0.00 0.02 -0.01 -0.01 7 1 0.00 -0.16 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 8 8 -0.10 -0.04 0.10 0.01 0.00 0.00 0.02 -0.01 0.05 9 8 0.10 -0.04 -0.10 0.01 0.00 0.00 0.02 0.01 0.05 10 6 0.02 -0.01 -0.01 -0.04 0.10 0.03 0.00 0.00 0.00 11 6 0.02 0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 12 6 -0.02 0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 13 6 -0.02 -0.01 0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.02 0.13 0.47 -0.10 -0.01 -0.02 0.01 15 1 0.01 -0.01 0.02 0.13 -0.47 -0.10 -0.01 0.02 0.01 16 6 -0.04 0.00 -0.01 -0.02 0.11 0.05 0.00 0.00 0.00 17 1 0.01 -0.05 0.09 -0.01 0.16 0.12 -0.01 0.03 0.02 18 1 0.05 0.01 -0.08 -0.03 0.24 0.11 0.01 -0.03 -0.02 19 6 0.04 0.00 0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 20 1 -0.01 -0.05 -0.09 -0.01 -0.16 0.12 -0.01 -0.03 0.02 21 1 -0.05 0.01 0.08 -0.03 -0.24 0.11 0.01 0.03 -0.02 22 1 0.04 0.03 0.01 0.10 -0.03 -0.31 0.02 0.00 -0.02 23 1 -0.04 0.03 -0.01 0.10 0.03 -0.31 0.02 0.00 -0.02 34 35 36 A A A Frequencies -- 1184.5454 1184.7844 1206.1978 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0088 0.0020 208.2606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 -0.06 2 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 3 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 4 1 0.05 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.03 5 1 0.00 -0.03 0.05 0.00 0.00 0.01 0.31 0.31 -0.18 6 1 0.00 0.03 0.05 0.00 0.00 0.00 0.31 -0.31 -0.18 7 1 -0.04 0.00 0.06 0.00 0.02 0.00 0.09 0.00 -0.09 8 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 9 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 0.08 10 6 0.01 0.02 -0.01 0.02 0.03 -0.02 0.00 0.01 0.00 11 6 -0.02 0.00 0.01 -0.04 -0.04 0.05 0.01 0.01 0.00 12 6 -0.02 0.00 0.01 0.04 -0.04 -0.05 0.01 -0.01 0.00 13 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 -0.01 0.00 14 1 0.17 0.38 -0.15 0.16 0.36 -0.15 0.10 0.23 -0.09 15 1 0.17 -0.38 -0.15 -0.16 0.36 0.15 0.10 -0.23 -0.09 16 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 17 1 0.06 -0.28 -0.19 0.01 -0.06 -0.04 -0.02 0.01 0.02 18 1 -0.02 0.03 0.05 0.01 -0.10 -0.05 0.07 -0.27 -0.20 19 6 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 20 1 0.06 0.28 -0.19 -0.01 -0.06 0.04 -0.02 -0.01 0.02 21 1 -0.02 -0.03 0.05 -0.01 -0.10 0.05 0.07 0.27 -0.20 22 1 -0.18 0.02 0.37 0.29 -0.05 -0.46 -0.10 0.00 0.18 23 1 -0.18 -0.02 0.37 -0.30 -0.05 0.46 -0.10 0.00 0.18 37 38 39 A A A Frequencies -- 1208.1126 1236.3022 1298.8960 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.3002 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.01 0.01 -0.03 -0.01 -0.01 0.01 3 6 0.00 0.00 0.01 0.01 -0.01 -0.03 0.01 -0.01 -0.01 4 1 0.00 0.70 0.00 0.02 0.00 -0.02 0.00 -0.03 0.00 5 1 0.02 0.03 -0.02 0.21 0.15 -0.07 0.03 0.05 -0.02 6 1 -0.02 0.03 0.02 0.21 -0.15 -0.07 -0.03 0.05 0.02 7 1 0.00 -0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 8 8 0.02 -0.01 0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 9 8 -0.02 -0.01 -0.02 -0.03 0.01 0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.02 0.00 0.01 12 6 0.00 0.00 0.00 -0.04 0.01 -0.02 -0.02 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 14 1 0.00 0.01 0.00 -0.05 -0.14 0.05 -0.02 -0.02 0.00 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 0.00 0.00 0.05 0.01 0.02 17 1 0.00 0.01 0.00 0.06 -0.22 -0.21 -0.07 0.40 0.14 18 1 0.00 -0.01 0.00 -0.10 0.41 0.33 0.04 -0.51 -0.21 19 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.01 -0.02 20 1 0.00 0.01 0.00 0.06 0.22 -0.21 0.07 0.40 -0.14 21 1 0.00 -0.01 0.00 -0.10 -0.41 0.33 -0.04 -0.51 0.21 22 1 0.01 0.00 -0.01 0.10 0.02 -0.03 -0.01 0.01 0.04 23 1 -0.01 0.00 0.01 0.10 -0.02 -0.03 0.01 0.01 -0.04 40 41 42 A A A Frequencies -- 1307.2803 1318.7110 1371.3561 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 0.05 0.02 0.03 0.01 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 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 5 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 6 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 7 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 8 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 11 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 12 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 13 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 14 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 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 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 17 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 18 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 19 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 20 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 21 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 22 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 23 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 43 44 45 A A A Frequencies -- 1403.4396 1453.8226 1464.5521 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7745 81.0544 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 0.07 0.21 -0.01 -0.04 -0.03 0.03 3 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 4 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.70 0.00 5 1 0.01 0.00 0.01 -0.39 -0.15 0.17 0.10 0.14 -0.05 6 1 -0.01 0.00 -0.01 -0.39 0.15 0.17 -0.10 0.14 0.05 7 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.64 0.00 8 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 9 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 10 6 0.01 0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 11 6 0.04 -0.04 -0.09 0.02 0.05 -0.08 0.00 0.00 0.00 12 6 -0.04 -0.04 0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 13 6 -0.01 0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 14 1 -0.20 -0.39 0.16 0.05 0.07 0.00 0.00 -0.01 0.01 15 1 0.20 -0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 -0.01 16 6 -0.03 0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 17 1 0.01 -0.24 -0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 18 1 0.07 -0.16 -0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 19 6 0.03 0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 20 1 -0.01 -0.24 0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 21 1 -0.07 -0.16 0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 22 1 0.21 -0.05 -0.30 -0.04 -0.03 0.27 0.01 0.00 0.00 23 1 -0.21 -0.05 0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1482.8122 1521.1434 1540.2811 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0288 1.3326 6.2113 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 2 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 3 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 4 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 5 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 6 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 7 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 8 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 11 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 12 6 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 13 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 14 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 15 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 16 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 17 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 18 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 19 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 20 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 21 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 22 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 23 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 49 50 51 A A A Frequencies -- 1559.5856 1583.0535 1601.7118 Red. masses -- 2.9912 1.0961 3.6475 Frc consts -- 4.2866 1.6183 5.5133 IR Inten -- 8.0782 7.1283 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 2 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 -0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 5 1 -0.09 -0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 6 1 -0.09 0.06 0.14 0.00 0.00 -0.01 0.02 0.00 0.01 7 1 0.00 0.00 0.04 0.09 0.00 -0.68 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 6 0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 0.16 11 6 -0.05 -0.08 0.06 0.00 0.00 0.00 0.14 0.08 -0.17 12 6 -0.05 0.08 0.06 0.00 0.00 0.00 -0.14 0.08 0.17 13 6 0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 -0.16 14 1 -0.15 -0.21 0.10 0.00 0.00 0.00 0.09 0.45 -0.04 15 1 -0.15 0.21 0.10 0.00 0.00 0.00 -0.09 0.45 0.04 16 6 -0.01 0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 17 1 -0.14 0.07 -0.37 -0.03 0.04 -0.03 0.04 -0.01 0.23 18 1 0.28 0.08 -0.22 0.04 0.03 -0.03 -0.11 -0.06 0.09 19 6 -0.01 -0.01 0.03 0.00 0.01 0.00 0.02 0.00 -0.03 20 1 -0.14 -0.07 -0.37 -0.03 -0.04 -0.03 -0.04 -0.01 -0.23 21 1 0.28 -0.08 -0.22 0.04 -0.03 -0.03 0.11 -0.06 -0.09 22 1 -0.06 0.09 0.02 0.00 0.00 0.00 0.14 0.10 -0.25 23 1 -0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 0.10 0.25 52 53 54 A A A Frequencies -- 3017.4208 3020.9139 3036.3436 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8096 IR Inten -- 20.5766 106.7267 72.4715 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 5 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 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 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 17 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 18 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 19 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 20 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 21 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 55 56 57 A A A Frequencies -- 3061.1835 3069.1171 3087.3871 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4674 7.6573 35.9245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 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 -0.06 -0.02 0.01 -0.06 -0.02 0.00 17 1 0.06 0.02 -0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 18 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 19 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 20 1 0.06 -0.02 -0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 21 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 22 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 23 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 58 59 60 A A A Frequencies -- 3153.4877 3159.2484 3171.8824 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9219 5.7964 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.02 -0.03 0.01 -0.01 -0.02 -0.02 0.02 0.03 11 6 0.01 0.04 0.00 0.01 0.05 0.00 0.01 0.04 0.00 12 6 -0.01 0.04 0.00 0.01 -0.05 0.00 -0.01 0.04 0.00 13 6 -0.02 -0.02 0.03 0.01 0.01 -0.02 0.02 0.02 -0.03 14 1 -0.25 0.25 0.35 -0.15 0.15 0.21 0.25 -0.25 -0.36 15 1 0.25 0.25 -0.35 -0.15 -0.15 0.21 -0.25 -0.25 0.36 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.01 18 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.01 -0.01 -0.03 0.01 0.01 0.01 0.00 -0.01 21 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 22 1 0.05 -0.50 0.04 -0.07 0.63 -0.06 0.05 -0.49 0.04 23 1 -0.05 -0.50 -0.04 -0.07 -0.63 -0.06 -0.05 -0.49 -0.04 61 62 63 A A A Frequencies -- 3185.8073 3290.9003 3307.6392 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7705 0.0858 1.5884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 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 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 6 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.32 -0.32 -0.45 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.03 -0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.855261782.044301902.38158 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00000 Z 0.01599 0.00000 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 1.01274 0.94867 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.3 (Joules/Mol) 121.69893 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.29 194.43 248.98 287.87 (Kelvin) 351.42 400.51 531.85 730.66 776.19 853.08 856.99 1017.78 1072.98 1126.41 1168.27 1201.26 1208.83 1231.08 1260.11 1330.58 1364.95 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.38 1704.29 1704.64 1735.45 1738.20 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.58 2216.12 2243.89 2277.66 2304.50 4341.39 4346.42 4368.62 4404.35 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 0.429878D-73 -73.366655 -168.932965 Total V=0 0.690520D+16 15.839176 36.471051 Vib (Bot) 0.910183D-87 -87.040871 -200.419012 Vib (Bot) 1 0.208385D+01 0.318866 0.734217 Vib (Bot) 2 0.165717D+01 0.219366 0.505109 Vib (Bot) 3 0.150665D+01 0.178012 0.409887 Vib (Bot) 4 0.116341D+01 0.065732 0.151354 Vib (Bot) 5 0.996553D+00 -0.001500 -0.003453 Vib (Bot) 6 0.801216D+00 -0.096250 -0.221624 Vib (Bot) 7 0.691276D+00 -0.160349 -0.369216 Vib (Bot) 8 0.492628D+00 -0.307481 -0.708000 Vib (Bot) 9 0.321381D+00 -0.492980 -1.135129 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224763 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371716 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379075 Vib (V=0) 0.146204D+03 2.164960 4.985004 Vib (V=0) 1 0.264300D+01 0.422096 0.971913 Vib (V=0) 2 0.223095D+01 0.348490 0.802429 Vib (V=0) 3 0.208745D+01 0.319616 0.735942 Vib (V=0) 4 0.176630D+01 0.247065 0.568888 Vib (V=0) 5 0.161495D+01 0.208160 0.479305 Vib (V=0) 6 0.144443D+01 0.159696 0.367715 Vib (V=0) 7 0.135315D+01 0.131345 0.302434 Vib (V=0) 8 0.120191D+01 0.079873 0.183915 Vib (V=0) 9 0.109438D+01 0.039167 0.090186 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 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 0.640674D+06 5.806637 13.370276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003150 -0.000000930 0.000000766 2 6 0.000001832 -0.000000208 -0.000001428 3 6 0.000002815 0.000001348 -0.000001725 4 1 0.000001714 -0.000000026 -0.000001149 5 1 0.000001132 -0.000000027 0.000000606 6 1 0.000001117 0.000000572 0.000000470 7 1 0.000000315 0.000000068 -0.000000239 8 8 -0.000000679 0.000003095 -0.000001108 9 8 -0.000001922 -0.000003681 0.000000907 10 6 -0.000000673 -0.000001024 0.000003226 11 6 0.000001483 0.000001437 -0.000000758 12 6 0.000000517 -0.000002029 0.000000594 13 6 -0.000000350 0.000001213 0.000001212 14 1 -0.000000780 0.000000214 -0.000000492 15 1 -0.000000824 -0.000000147 -0.000000498 16 6 -0.000000448 -0.000000026 0.000000460 17 1 -0.000000992 -0.000000955 0.000000134 18 1 0.000000330 -0.000000503 0.000000441 19 6 0.000000173 0.000000080 0.000001349 20 1 -0.000000705 0.000001101 -0.000000350 21 1 -0.000000246 0.000000298 0.000000781 22 1 -0.000000195 -0.000000060 -0.000001781 23 1 -0.000000465 0.000000193 -0.000001418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001239 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003090 RMS 0.000000628 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 0.02661 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 0.12444 0.12617 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 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56538 -0.56537 0.16959 -0.16959 -0.14496 D23 D19 D15 R5 D71 1 0.14495 0.11838 -0.11838 0.11435 0.11054 Angle between quadratic step and forces= 77.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007014 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R3 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R4 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R8 4.37591 0.00000 0.00000 -0.00001 -0.00001 4.37589 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R11 4.37588 0.00000 0.00000 0.00002 0.00002 4.37590 R12 4.44163 0.00000 0.00000 -0.00048 -0.00048 4.44115 R13 4.44172 0.00000 0.00000 -0.00056 -0.00056 4.44116 R14 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R15 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R18 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R19 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R20 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R21 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R22 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R24 2.07659 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 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A1 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A3 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A4 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A7 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54417 0.00000 0.00000 -0.00003 -0.00003 1.54414 A12 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A13 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A14 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A15 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A16 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A17 1.54417 0.00000 0.00000 -0.00003 -0.00003 1.54413 A18 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A19 1.82375 0.00000 0.00000 0.00023 0.00023 1.82399 A20 1.82375 0.00000 0.00000 0.00024 0.00024 1.82398 A21 1.05538 0.00000 0.00000 0.00015 0.00015 1.05553 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A25 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A26 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A27 1.72735 0.00000 0.00000 -0.00002 -0.00002 1.72734 A28 1.63575 0.00000 0.00000 0.00003 0.00003 1.63579 A29 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A30 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A31 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A32 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A33 1.72736 0.00000 0.00000 -0.00003 -0.00003 1.72734 A34 1.63576 0.00000 0.00000 0.00003 0.00003 1.63578 A35 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A36 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A37 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A38 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A39 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A40 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A41 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A42 1.91099 0.00000 0.00000 0.00000 0.00000 1.91100 A43 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A44 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A45 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A46 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A47 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A48 2.15579 0.00000 0.00000 -0.00012 -0.00012 2.15568 A49 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A50 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91100 A51 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A52 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A53 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A54 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A55 2.15576 0.00000 0.00000 -0.00008 -0.00008 2.15568 D1 2.59464 0.00000 0.00000 -0.00012 -0.00012 2.59452 D2 -2.59463 0.00000 0.00000 0.00011 0.00011 -2.59452 D3 -1.57634 0.00000 0.00000 -0.00012 -0.00012 -1.57646 D4 -0.48243 0.00000 0.00000 0.00011 0.00011 -0.48232 D5 0.48245 0.00000 0.00000 -0.00013 -0.00013 0.48232 D6 1.57636 0.00000 0.00000 0.00010 0.00010 1.57646 D7 1.92752 0.00000 0.00000 -0.00032 -0.00032 1.92720 D8 -2.24061 0.00000 0.00000 -0.00031 -0.00031 -2.24092 D9 -0.15809 0.00000 0.00000 -0.00031 -0.00031 -0.15839 D10 -1.92751 0.00000 0.00000 0.00032 0.00032 -1.92720 D11 2.24062 0.00000 0.00000 0.00030 0.00030 2.24092 D12 0.15809 0.00000 0.00000 0.00030 0.00030 0.15839 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 2.50767 0.00000 0.00000 -0.00002 -0.00002 2.50764 D15 -1.76581 0.00000 0.00000 0.00003 0.00003 -1.76578 D16 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50764 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D19 1.76584 0.00000 0.00000 -0.00005 -0.00005 1.76578 D20 -2.00969 0.00000 0.00000 -0.00006 -0.00006 -2.00976 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -0.09874 0.00000 0.00000 -0.00018 -0.00018 -0.09893 D23 -2.69562 0.00000 0.00000 -0.00017 -0.00017 -2.69580 D24 1.91016 0.00000 0.00000 -0.00016 -0.00016 1.91000 D25 -0.98652 0.00000 0.00000 0.00000 0.00000 -0.98652 D26 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 D27 -3.11377 0.00000 0.00000 0.00001 0.00001 -3.11376 D28 1.25622 0.00000 0.00000 -0.00001 -0.00001 1.25621 D29 -2.90771 0.00000 0.00000 -0.00001 -0.00001 -2.90771 D30 -0.87103 0.00000 0.00000 0.00001 0.00001 -0.87103 D31 -3.02078 0.00000 0.00000 -0.00003 -0.00003 -3.02080 D32 -0.90152 0.00000 0.00000 -0.00002 -0.00002 -0.90154 D33 1.13515 0.00000 0.00000 -0.00001 -0.00001 1.13514 D34 0.09873 0.00000 0.00000 0.00019 0.00019 0.09893 D35 2.69560 0.00000 0.00000 0.00019 0.00019 2.69580 D36 -1.91018 0.00000 0.00000 0.00018 0.00018 -1.91000 D37 0.98649 0.00000 0.00000 0.00002 0.00002 0.98652 D38 -1.13276 0.00000 0.00000 0.00001 0.00001 -1.13274 D39 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D40 -1.25624 0.00000 0.00000 0.00002 0.00002 -1.25622 D41 2.90770 0.00000 0.00000 0.00002 0.00002 2.90771 D42 0.87103 0.00000 0.00000 0.00000 0.00000 0.87103 D43 3.02076 0.00000 0.00000 0.00004 0.00004 3.02080 D44 0.90151 0.00000 0.00000 0.00003 0.00003 0.90154 D45 -1.13516 0.00000 0.00000 0.00001 0.00001 -1.13514 D46 1.26763 0.00000 0.00000 0.00014 0.00014 1.26777 D47 -0.45439 0.00000 0.00000 -0.00004 -0.00004 -0.45443 D48 -1.26763 0.00000 0.00000 -0.00014 -0.00014 -1.26777 D49 0.45440 0.00000 0.00000 0.00003 0.00003 0.45443 D50 1.13882 0.00000 0.00000 0.00002 0.00002 1.13883 D51 -0.60091 0.00000 0.00000 -0.00001 -0.00001 -0.60093 D52 2.99633 0.00000 0.00000 -0.00004 -0.00004 2.99630 D53 -1.76000 0.00000 0.00000 0.00007 0.00007 -1.75993 D54 2.78346 0.00000 0.00000 0.00004 0.00004 2.78350 D55 0.09752 0.00000 0.00000 0.00002 0.00002 0.09754 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D57 -2.90008 0.00000 0.00000 0.00005 0.00005 -2.90002 D58 2.90007 0.00000 0.00000 -0.00005 -0.00005 2.90002 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 0.95861 0.00000 0.00000 0.00003 0.00003 0.95864 D61 2.95579 0.00000 0.00000 0.00003 0.00003 2.95582 D62 -1.22220 0.00000 0.00000 0.00002 0.00002 -1.22219 D63 2.75000 0.00000 0.00000 0.00003 0.00003 2.75003 D64 -1.53600 0.00000 0.00000 0.00003 0.00003 -1.53597 D65 0.56919 0.00000 0.00000 0.00002 0.00002 0.56921 D66 -0.83122 0.00000 0.00000 0.00005 0.00005 -0.83118 D67 1.16595 0.00000 0.00000 0.00005 0.00005 1.16600 D68 -3.01204 0.00000 0.00000 0.00004 0.00004 -3.01200 D69 -1.13881 0.00000 0.00000 -0.00002 -0.00002 -1.13883 D70 1.76000 0.00000 0.00000 -0.00007 -0.00007 1.75993 D71 0.60093 0.00000 0.00000 0.00000 0.00000 0.60092 D72 -2.78345 0.00000 0.00000 -0.00005 -0.00005 -2.78350 D73 -2.99633 0.00000 0.00000 0.00004 0.00004 -2.99630 D74 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D75 1.22219 0.00000 0.00000 -0.00001 -0.00001 1.22219 D76 -0.95863 0.00000 0.00000 -0.00001 -0.00001 -0.95864 D77 -2.95581 0.00000 0.00000 -0.00001 -0.00001 -2.95582 D78 -0.56922 0.00000 0.00000 0.00001 0.00001 -0.56921 D79 -2.75003 0.00000 0.00000 0.00000 0.00000 -2.75003 D80 1.53597 0.00000 0.00000 0.00001 0.00001 1.53598 D81 3.01203 0.00000 0.00000 -0.00003 -0.00003 3.01200 D82 0.83121 0.00000 0.00000 -0.00003 -0.00003 0.83118 D83 -1.16597 0.00000 0.00000 -0.00003 -0.00003 -1.16600 D84 -1.77126 0.00000 0.00000 0.00002 0.00002 -1.77124 D85 2.49221 0.00000 0.00000 0.00002 0.00002 2.49224 D86 0.42029 0.00000 0.00000 0.00002 0.00002 0.42032 D87 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D88 2.16001 0.00000 0.00000 -0.00002 -0.00002 2.15999 D89 -2.08917 0.00000 0.00000 -0.00002 -0.00002 -2.08918 D90 -2.15997 0.00000 0.00000 -0.00002 -0.00002 -2.15999 D91 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D92 2.03404 0.00000 0.00000 -0.00003 -0.00003 2.03401 D93 2.08921 0.00000 0.00000 -0.00003 -0.00003 2.08918 D94 -2.03398 0.00000 0.00000 -0.00003 -0.00003 -2.03401 D95 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D96 1.77124 0.00000 0.00000 0.00000 0.00000 1.77124 D97 -0.42032 0.00000 0.00000 0.00000 0.00000 -0.42031 D98 -2.49223 0.00000 0.00000 0.00000 0.00000 -2.49223 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.213454D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,11) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3156 -DE/DX = 0.0 ! ! R12 R(4,17) 2.3504 -DE/DX = 0.0 ! ! R13 R(4,20) 2.3505 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3866 -DE/DX = 0.0 ! ! R15 R(10,13) 1.4078 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,16) 1.5151 -DE/DX = 0.0 ! ! R18 R(11,23) 1.0891 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3866 -DE/DX = 0.0 ! ! R20 R(12,19) 1.5151 -DE/DX = 0.0 ! ! R21 R(12,22) 1.0891 -DE/DX = 0.0 ! ! R22 R(13,15) 1.0883 -DE/DX = 0.0 ! ! R23 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R24 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R25 R(16,19) 1.5582 -DE/DX = 0.0 ! ! R26 R(19,20) 1.0955 -DE/DX = 0.0 ! ! R27 R(19,21) 1.0989 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0597 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.887 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.887 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7874 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7872 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.391 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1123 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9926 -DE/DX = 0.0 ! ! A9 A(3,2,11) 106.8161 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2782 -DE/DX = 0.0 ! ! A11 A(5,2,11) 88.4743 -DE/DX = 0.0 ! ! A12 A(9,2,11) 106.8867 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1119 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9928 -DE/DX = 0.0 ! ! A15 A(2,3,12) 106.8165 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2782 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.4743 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.8866 -DE/DX = 0.0 ! ! A19 A(1,4,17) 104.4934 -DE/DX = 0.0 ! ! A20 A(1,4,20) 104.4931 -DE/DX = 0.0 ! ! A21 A(17,4,20) 60.4689 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8831 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8832 -DE/DX = 0.0 ! ! A24 A(11,10,13) 118.454 -DE/DX = 0.0 ! ! A25 A(11,10,14) 120.2859 -DE/DX = 0.0 ! ! A26 A(13,10,14) 119.7792 -DE/DX = 0.0 ! ! A27 A(2,11,10) 98.9701 -DE/DX = 0.0 ! ! A28 A(2,11,16) 93.7216 -DE/DX = 0.0 ! ! A29 A(2,11,23) 99.6529 -DE/DX = 0.0 ! ! A30 A(10,11,16) 120.2511 -DE/DX = 0.0 ! ! A31 A(10,11,23) 119.2219 -DE/DX = 0.0 ! ! A32 A(16,11,23) 115.5328 -DE/DX = 0.0 ! ! A33 A(3,12,13) 98.9706 -DE/DX = 0.0 ! ! A34 A(3,12,19) 93.7219 -DE/DX = 0.0 ! ! A35 A(3,12,22) 99.6529 -DE/DX = 0.0 ! ! A36 A(13,12,19) 120.2507 -DE/DX = 0.0 ! ! A37 A(13,12,22) 119.2222 -DE/DX = 0.0 ! ! A38 A(19,12,22) 115.5326 -DE/DX = 0.0 ! ! A39 A(10,13,12) 118.454 -DE/DX = 0.0 ! ! A40 A(10,13,15) 119.7791 -DE/DX = 0.0 ! ! A41 A(12,13,15) 120.2859 -DE/DX = 0.0 ! ! A42 A(11,16,17) 109.4919 -DE/DX = 0.0 ! ! A43 A(11,16,18) 107.6858 -DE/DX = 0.0 ! ! A44 A(11,16,19) 112.7305 -DE/DX = 0.0 ! ! A45 A(17,16,18) 105.6691 -DE/DX = 0.0 ! ! A46 A(17,16,19) 111.6647 -DE/DX = 0.0 ! ! A47 A(18,16,19) 109.2794 -DE/DX = 0.0 ! ! A48 A(4,17,16) 123.5179 -DE/DX = 0.0 ! ! A49 A(12,19,16) 112.7306 -DE/DX = 0.0 ! ! A50 A(12,19,20) 109.4924 -DE/DX = 0.0 ! ! A51 A(12,19,21) 107.6852 -DE/DX = 0.0 ! ! A52 A(16,19,20) 111.6646 -DE/DX = 0.0 ! ! A53 A(16,19,21) 109.2793 -DE/DX = 0.0 ! ! A54 A(20,19,21) 105.6693 -DE/DX = 0.0 ! ! A55 A(4,20,19) 123.516 -DE/DX = 0.0 ! ! D1 D(7,1,4,17) 148.6621 -DE/DX = 0.0 ! ! D2 D(7,1,4,20) -148.6613 -DE/DX = 0.0 ! ! D3 D(8,1,4,17) -90.3178 -DE/DX = 0.0 ! ! D4 D(8,1,4,20) -27.6412 -DE/DX = 0.0 ! ! D5 D(9,1,4,17) 27.6423 -DE/DX = 0.0 ! ! D6 D(9,1,4,20) 90.3189 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4386 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.3777 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0576 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4384 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.3781 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0579 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0007 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.6788 -DE/DX = 0.0 ! ! D15 D(5,2,3,12) -101.1736 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.6777 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0004 -DE/DX = 0.0 ! ! D18 D(9,2,3,12) 115.148 -DE/DX = 0.0 ! ! D19 D(11,2,3,6) 101.175 -DE/DX = 0.0 ! ! D20 D(11,2,3,8) -115.147 -DE/DX = 0.0 ! ! D21 D(11,2,3,12) 0.0006 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6575 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4478 -DE/DX = 0.0 ! ! D24 D(11,2,9,1) 109.4442 -DE/DX = 0.0 ! ! D25 D(3,2,11,10) -56.5232 -DE/DX = 0.0 ! ! D26 D(3,2,11,16) 64.9012 -DE/DX = 0.0 ! ! D27 D(3,2,11,23) -178.406 -DE/DX = 0.0 ! ! D28 D(5,2,11,10) 71.9763 -DE/DX = 0.0 ! ! D29 D(5,2,11,16) -166.5993 -DE/DX = 0.0 ! ! D30 D(5,2,11,23) -49.9066 -DE/DX = 0.0 ! ! D31 D(9,2,11,10) -173.0778 -DE/DX = 0.0 ! ! D32 D(9,2,11,16) -51.6534 -DE/DX = 0.0 ! ! D33 D(9,2,11,23) 65.0394 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.657 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.4467 -DE/DX = 0.0 ! ! D36 D(12,3,8,1) -109.4453 -DE/DX = 0.0 ! ! D37 D(2,3,12,13) 56.522 -DE/DX = 0.0 ! ! D38 D(2,3,12,19) -64.9022 -DE/DX = 0.0 ! ! D39 D(2,3,12,22) 178.4053 -DE/DX = 0.0 ! ! D40 D(6,3,12,13) -71.9772 -DE/DX = 0.0 ! ! D41 D(6,3,12,19) 166.5987 -DE/DX = 0.0 ! ! D42 D(6,3,12,22) 49.9061 -DE/DX = 0.0 ! ! D43 D(8,3,12,13) 173.0769 -DE/DX = 0.0 ! ! D44 D(8,3,12,19) 51.6528 -DE/DX = 0.0 ! ! D45 D(8,3,12,22) -65.0397 -DE/DX = 0.0 ! ! D46 D(1,4,17,16) 72.6297 -DE/DX = 0.0 ! ! D47 D(20,4,17,16) -26.0348 -DE/DX = 0.0 ! ! D48 D(1,4,20,19) -72.6298 -DE/DX = 0.0 ! ! D49 D(17,4,20,19) 26.0353 -DE/DX = 0.0 ! ! D50 D(13,10,11,2) 65.2494 -DE/DX = 0.0 ! ! D51 D(13,10,11,16) -34.4297 -DE/DX = 0.0 ! ! D52 D(13,10,11,23) 171.6773 -DE/DX = 0.0 ! ! D53 D(14,10,11,2) -100.8404 -DE/DX = 0.0 ! ! D54 D(14,10,11,16) 159.4805 -DE/DX = 0.0 ! ! D55 D(14,10,11,23) 5.5874 -DE/DX = 0.0 ! ! D56 D(11,10,13,12) -0.0004 -DE/DX = 0.0 ! ! D57 D(11,10,13,15) -166.1621 -DE/DX = 0.0 ! ! D58 D(14,10,13,12) 166.1618 -DE/DX = 0.0 ! ! D59 D(14,10,13,15) 0.0001 -DE/DX = 0.0 ! ! D60 D(2,11,16,17) 54.9243 -DE/DX = 0.0 ! ! D61 D(2,11,16,18) 169.3542 -DE/DX = 0.0 ! ! D62 D(2,11,16,19) -70.0272 -DE/DX = 0.0 ! ! D63 D(10,11,16,17) 157.5637 -DE/DX = 0.0 ! ! D64 D(10,11,16,18) -88.0064 -DE/DX = 0.0 ! ! D65 D(10,11,16,19) 32.6122 -DE/DX = 0.0 ! ! D66 D(23,11,16,17) -47.6257 -DE/DX = 0.0 ! ! D67 D(23,11,16,18) 66.8042 -DE/DX = 0.0 ! ! D68 D(23,11,16,19) -172.5771 -DE/DX = 0.0 ! ! D69 D(3,12,13,10) -65.249 -DE/DX = 0.0 ! ! D70 D(3,12,13,15) 100.8403 -DE/DX = 0.0 ! ! D71 D(19,12,13,10) 34.4306 -DE/DX = 0.0 ! ! D72 D(19,12,13,15) -159.48 -DE/DX = 0.0 ! ! D73 D(22,12,13,10) -171.6773 -DE/DX = 0.0 ! ! D74 D(22,12,13,15) -5.588 -DE/DX = 0.0 ! ! D75 D(3,12,19,16) 70.0265 -DE/DX = 0.0 ! ! D76 D(3,12,19,20) -54.9252 -DE/DX = 0.0 ! ! D77 D(3,12,19,21) -169.3553 -DE/DX = 0.0 ! ! D78 D(13,12,19,16) -32.6136 -DE/DX = 0.0 ! ! D79 D(13,12,19,20) -157.5654 -DE/DX = 0.0 ! ! D80 D(13,12,19,21) 88.0046 -DE/DX = 0.0 ! ! D81 D(22,12,19,16) 172.5765 -DE/DX = 0.0 ! ! D82 D(22,12,19,20) 47.6248 -DE/DX = 0.0 ! ! D83 D(22,12,19,21) -66.8052 -DE/DX = 0.0 ! ! D84 D(11,16,17,4) -101.4855 -DE/DX = 0.0 ! ! D85 D(18,16,17,4) 142.7933 -DE/DX = 0.0 ! ! D86 D(19,16,17,4) 24.0811 -DE/DX = 0.0 ! ! D87 D(11,16,19,12) 0.0008 -DE/DX = 0.0 ! ! D88 D(11,16,19,20) 123.7593 -DE/DX = 0.0 ! ! D89 D(11,16,19,21) -119.7004 -DE/DX = 0.0 ! ! D90 D(17,16,19,12) -123.7571 -DE/DX = 0.0 ! ! D91 D(17,16,19,20) 0.0014 -DE/DX = 0.0 ! ! D92 D(17,16,19,21) 116.5417 -DE/DX = 0.0 ! ! D93 D(18,16,19,12) 119.7027 -DE/DX = 0.0 ! ! D94 D(18,16,19,20) -116.5387 -DE/DX = 0.0 ! ! D95 D(18,16,19,21) 0.0015 -DE/DX = 0.0 ! ! D96 D(12,19,20,4) 101.4847 -DE/DX = 0.0 ! ! D97 D(16,19,20,4) -24.0823 -DE/DX = 0.0 ! ! D98 D(21,19,20,4) -142.7945 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RB3LYP|6-31G(d)|C9H12O2|HNT14|08-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-2.4316758625,-0.0024214995,0.33 42707483|C,-0.7392141662,-0.6930234426,-0.9999942305|C,-0.7401361221,0 .6961918226,-0.9969864246|H,-2.2645257327,-0.00466528,1.4201458381|H,- 0.4586956322,-1.3410800903,-1.8135326048|H,-0.460489647,1.348131542,-1 .8077174253|H,-3.5083585392,-0.0026696623,0.118954787|O,-1.8239032961, 1.1471674753,-0.2471614476|O,-1.8223828753,-1.1486755228,-0.2521400669 |C,2.1189681538,-0.7011361814,-0.658223803|C,1.1769434296,-1.364078322 ,0.1136353937|C,1.1751296077,1.3649723331,0.119515078|C,2.1180352403,0 .7066150662,-0.6551872934|H,2.6850676035,-1.2396418141,-1.4158105794|H 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CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 43 minutes 44.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 15:44:51 2018.