Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5412. 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 12-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_TS_b3lyp.c hk 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; ------------------------------------------- Transition state exo product B3LYP 6-31G(d) ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.09435 1.35482 0.10087 C -2.02353 0.70295 -0.70262 C -2.02336 -0.70338 -0.70246 C -1.09394 -1.35481 0.10116 C 0.62823 -0.70059 -0.9961 C 0.62822 0.70027 -0.99638 H 0.36786 1.4163 -1.75252 H -0.93449 -2.42867 0.00847 H 0.36815 -1.41683 -1.75214 H -0.93504 2.42866 0.00782 C -0.70308 -0.77027 1.43455 H -1.4218 -1.14199 2.19458 C -0.7032 0.7707 1.43434 H 0.28832 -1.16001 1.74149 H -1.42185 1.14251 2.19439 H 0.28819 1.16068 1.74102 H -2.61825 1.24789 -1.4288 H -2.61796 -1.24865 -1.42847 C 2.36134 0.00016 0.35909 O 1.69738 -1.16499 -0.19853 O 1.69727 1.16506 -0.19896 H 3.40328 0.00015 0.01213 H 2.21841 0.00036 1.44731 Add virtual bond connecting atoms C5 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H16 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1447 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5074 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4063 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0853 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0853 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.1443 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.5074 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4009 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0734 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.541 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.1086 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(14,23) 2.2712 calculate D2E/DX2 analytically ! ! R23 R(16,23) 2.2712 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 95.6236 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.6864 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 120.1883 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 98.0279 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 97.2326 calculate D2E/DX2 analytically ! ! A6 A(10,1,13) 114.8033 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.9436 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 121.1542 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 120.1479 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.9421 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 120.1489 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 121.1544 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 95.6321 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 120.6848 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 120.1844 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 98.0265 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 97.2426 calculate D2E/DX2 analytically ! ! A18 A(8,4,11) 114.8017 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 107.7704 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 87.8361 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 102.632 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 131.844 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 109.2035 calculate D2E/DX2 analytically ! ! A24 A(9,5,20) 111.2068 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.7641 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 87.8226 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 102.6303 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 131.8507 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 109.206 calculate D2E/DX2 analytically ! ! A30 A(7,6,21) 111.2102 calculate D2E/DX2 analytically ! ! A31 A(4,11,12) 107.9308 calculate D2E/DX2 analytically ! ! A32 A(4,11,13) 112.8072 calculate D2E/DX2 analytically ! ! A33 A(4,11,14) 109.9049 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 109.5656 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 105.7651 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.5899 calculate D2E/DX2 analytically ! ! A37 A(1,13,11) 112.8075 calculate D2E/DX2 analytically ! ! A38 A(1,13,15) 107.9315 calculate D2E/DX2 analytically ! ! A39 A(1,13,16) 109.9044 calculate D2E/DX2 analytically ! ! A40 A(11,13,15) 109.5657 calculate D2E/DX2 analytically ! ! A41 A(11,13,16) 110.5896 calculate D2E/DX2 analytically ! ! A42 A(15,13,16) 105.7649 calculate D2E/DX2 analytically ! ! A43 A(11,14,23) 122.9898 calculate D2E/DX2 analytically ! ! A44 A(13,16,23) 122.9918 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 106.6728 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 108.2061 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 108.7407 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 108.2056 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 108.7397 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 115.8997 calculate D2E/DX2 analytically ! ! A51 A(5,20,19) 107.4023 calculate D2E/DX2 analytically ! ! A52 A(6,21,19) 107.4021 calculate D2E/DX2 analytically ! ! A53 A(14,23,16) 61.4473 calculate D2E/DX2 analytically ! ! A54 A(14,23,19) 103.8275 calculate D2E/DX2 analytically ! ! A55 A(16,23,19) 103.8268 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 66.4581 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) -103.6054 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 169.2619 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,17) -0.8015 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -35.2917 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,17) 154.6449 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -58.263 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 75.2818 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,21) -173.4638 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,5) 179.612 calculate D2E/DX2 analytically ! ! D11 D(10,1,6,7) -46.8433 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,21) 64.4111 calculate D2E/DX2 analytically ! ! D13 D(13,1,6,5) 63.1917 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,7) -163.2636 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,21) -52.0091 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,11) 33.6162 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,15) -87.5765 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,16) 157.5338 calculate D2E/DX2 analytically ! ! D19 D(6,1,13,11) -67.226 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,15) 171.5813 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,16) 56.6916 calculate D2E/DX2 analytically ! ! D22 D(10,1,13,11) -169.5669 calculate D2E/DX2 analytically ! ! D23 D(10,1,13,15) 69.2404 calculate D2E/DX2 analytically ! ! D24 D(10,1,13,16) -45.6493 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0034 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,18) -170.1692 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,4) 170.1639 calculate D2E/DX2 analytically ! ! D28 D(17,2,3,18) -0.0018 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -66.4651 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,8) -169.2723 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) 35.3008 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,5) 103.5968 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,8) 0.7896 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,11) -154.6374 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 58.2633 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,9) -75.2813 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,20) 173.4646 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) -179.6116 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,9) 46.8438 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,20) -64.4103 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) -63.1911 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,9) 163.2643 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,20) 52.0102 calculate D2E/DX2 analytically ! ! D44 D(3,4,11,12) 87.5609 calculate D2E/DX2 analytically ! ! D45 D(3,4,11,13) -33.6311 calculate D2E/DX2 analytically ! ! D46 D(3,4,11,14) -157.5492 calculate D2E/DX2 analytically ! ! D47 D(5,4,11,12) -171.5817 calculate D2E/DX2 analytically ! ! D48 D(5,4,11,13) 67.2263 calculate D2E/DX2 analytically ! ! D49 D(5,4,11,14) -56.6918 calculate D2E/DX2 analytically ! ! D50 D(8,4,11,12) -69.2376 calculate D2E/DX2 analytically ! ! D51 D(8,4,11,13) 169.5704 calculate D2E/DX2 analytically ! ! D52 D(8,4,11,14) 45.6522 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,7) -103.4971 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) 110.7777 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,1) 103.5194 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,7) 0.0223 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,21) -145.7029 calculate D2E/DX2 analytically ! ! D59 D(20,5,6,1) -110.7815 calculate D2E/DX2 analytically ! ! D60 D(20,5,6,7) 145.7213 calculate D2E/DX2 analytically ! ! D61 D(20,5,6,21) -0.0038 calculate D2E/DX2 analytically ! ! D62 D(4,5,20,19) -112.0832 calculate D2E/DX2 analytically ! ! D63 D(6,5,20,19) 2.0753 calculate D2E/DX2 analytically ! ! D64 D(9,5,20,19) 155.3116 calculate D2E/DX2 analytically ! ! D65 D(1,6,21,19) 112.0824 calculate D2E/DX2 analytically ! ! D66 D(5,6,21,19) -2.0692 calculate D2E/DX2 analytically ! ! D67 D(7,6,21,19) -155.3272 calculate D2E/DX2 analytically ! ! D68 D(4,11,13,1) 0.0086 calculate D2E/DX2 analytically ! ! D69 D(4,11,13,15) 120.268 calculate D2E/DX2 analytically ! ! D70 D(4,11,13,16) -123.5304 calculate D2E/DX2 analytically ! ! D71 D(12,11,13,1) -120.2497 calculate D2E/DX2 analytically ! ! D72 D(12,11,13,15) 0.0097 calculate D2E/DX2 analytically ! ! D73 D(12,11,13,16) 116.2113 calculate D2E/DX2 analytically ! ! D74 D(14,11,13,1) 123.5483 calculate D2E/DX2 analytically ! ! D75 D(14,11,13,15) -116.1923 calculate D2E/DX2 analytically ! ! D76 D(14,11,13,16) 0.0093 calculate D2E/DX2 analytically ! ! D77 D(4,11,14,23) 98.6431 calculate D2E/DX2 analytically ! ! D78 D(12,11,14,23) -145.0966 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,23) -26.5561 calculate D2E/DX2 analytically ! ! D80 D(1,13,16,23) -98.6577 calculate D2E/DX2 analytically ! ! D81 D(11,13,16,23) 26.5413 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,23) 145.0816 calculate D2E/DX2 analytically ! ! D83 D(11,14,23,16) 29.1286 calculate D2E/DX2 analytically ! ! D84 D(11,14,23,19) -69.2819 calculate D2E/DX2 analytically ! ! D85 D(13,16,23,14) -29.1223 calculate D2E/DX2 analytically ! ! D86 D(13,16,23,19) 69.2895 calculate D2E/DX2 analytically ! ! D87 D(21,19,20,5) -3.2795 calculate D2E/DX2 analytically ! ! D88 D(22,19,20,5) -119.5003 calculate D2E/DX2 analytically ! ! D89 D(23,19,20,5) 113.834 calculate D2E/DX2 analytically ! ! D90 D(20,19,21,6) 3.2772 calculate D2E/DX2 analytically ! ! D91 D(22,19,21,6) 119.4983 calculate D2E/DX2 analytically ! ! D92 D(23,19,21,6) -113.837 calculate D2E/DX2 analytically ! ! D93 D(20,19,23,14) -26.1478 calculate D2E/DX2 analytically ! ! D94 D(20,19,23,16) -89.6385 calculate D2E/DX2 analytically ! ! D95 D(21,19,23,14) 89.6392 calculate D2E/DX2 analytically ! ! D96 D(21,19,23,16) 26.1486 calculate D2E/DX2 analytically ! ! D97 D(22,19,23,14) -148.255 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,16) 148.2543 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 -1.094352 1.354818 0.100870 2 6 0 -2.023531 0.702946 -0.702623 3 6 0 -2.023358 -0.703380 -0.702455 4 6 0 -1.093942 -1.354812 0.101163 5 6 0 0.628226 -0.700587 -0.996096 6 6 0 0.628217 0.700273 -0.996377 7 1 0 0.367864 1.416295 -1.752521 8 1 0 -0.934486 -2.428671 0.008471 9 1 0 0.368145 -1.416833 -1.752144 10 1 0 -0.935035 2.428658 0.007819 11 6 0 -0.703075 -0.770268 1.434545 12 1 0 -1.421796 -1.141989 2.194577 13 6 0 -0.703197 0.770697 1.434336 14 1 0 0.288317 -1.160014 1.741491 15 1 0 -1.421848 1.142512 2.194389 16 1 0 0.288188 1.160679 1.741017 17 1 0 -2.618251 1.247886 -1.428800 18 1 0 -2.617959 -1.248654 -1.428473 19 6 0 2.361339 0.000160 0.359087 20 8 0 1.697381 -1.164993 -0.198534 21 8 0 1.697270 1.165060 -0.198962 22 1 0 3.403283 0.000150 0.012134 23 1 0 2.218408 0.000363 1.447307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390652 0.000000 3 C 2.396782 1.406326 0.000000 4 C 2.709630 2.396784 1.390676 0.000000 5 C 2.897464 3.014606 2.667795 2.144260 0.000000 6 C 2.144673 2.667970 3.014545 2.897206 1.400860 7 H 2.361549 2.707383 3.363570 3.640337 2.262997 8 H 3.787992 3.390973 2.160483 1.089583 2.537222 9 H 3.640688 3.363788 2.707425 2.361417 1.073433 10 H 1.089575 2.160471 3.390958 3.787956 3.639204 11 C 2.539247 2.912293 2.512845 1.507440 2.772225 12 H 3.274885 3.487067 2.991162 2.129592 3.818091 13 C 1.507425 2.512860 2.912319 2.539256 3.137573 14 H 3.305721 3.845641 3.394883 2.153895 2.796604 15 H 2.129589 2.991307 3.487239 3.275018 4.216517 16 H 2.153878 3.394840 3.845584 3.305616 3.327420 17 H 2.161849 1.085350 2.165390 3.382062 3.810957 18 H 3.382061 2.165397 1.085346 2.161870 3.320398 19 C 3.720695 4.565985 4.565896 3.720409 2.308950 20 O 3.772647 4.193863 3.782978 2.813776 1.412399 21 O 2.814083 3.783065 4.193763 3.772359 2.293233 22 H 4.698055 5.518615 5.518517 4.697753 3.034551 23 H 3.823849 4.807272 4.807214 3.823646 2.998371 6 7 8 9 10 6 C 0.000000 7 H 1.073417 0.000000 8 H 3.638963 4.425039 0.000000 9 H 2.262954 2.833128 2.412556 0.000000 10 H 2.537613 2.412721 4.857329 4.425330 0.000000 11 C 3.137549 4.010656 2.199441 3.423528 3.510339 12 H 4.216476 5.032622 2.583037 4.342354 4.215254 13 C 2.772362 3.423452 3.510348 4.010825 2.199440 14 H 3.327480 4.341868 2.471456 3.503971 4.169026 15 H 3.818289 4.342364 4.215342 5.032837 2.583069 16 H 2.796591 3.503783 4.168942 4.341905 2.471441 17 H 3.320606 3.008328 4.291606 4.015450 2.508249 18 H 3.810864 4.015233 2.508252 3.008299 4.291595 19 C 2.308929 3.230831 4.109089 3.230787 4.109388 20 O 2.293225 3.293257 2.926851 2.060096 4.459431 21 O 1.412364 2.060093 4.459156 3.293193 2.927195 22 H 3.034511 3.785927 4.971461 3.785839 4.971788 23 H 2.998362 3.958317 4.232162 3.958334 4.232369 11 12 13 14 15 11 C 0.000000 12 H 1.110128 0.000000 13 C 1.540965 2.180073 0.000000 14 H 1.108592 1.769208 2.192051 0.000000 15 H 2.180075 2.284501 1.110129 2.903689 0.000000 16 H 2.192050 2.903798 1.108595 2.320693 1.769209 17 H 3.992442 4.502429 3.477454 4.929185 3.817065 18 H 3.477428 3.816893 3.992464 4.301508 4.502609 19 C 3.337784 4.357251 3.337854 2.748539 4.357270 20 O 2.930007 3.931510 3.489403 2.397745 4.558536 21 O 3.489340 4.558517 2.930090 3.340131 3.931607 22 H 4.413499 5.417465 4.413568 3.746955 5.417483 23 H 3.021440 3.887733 3.021483 2.271183 3.887686 16 17 18 19 20 16 H 0.000000 17 H 4.301480 0.000000 18 H 4.929122 2.496540 0.000000 19 C 2.748543 5.435961 5.435836 0.000000 20 O 3.340125 5.095117 4.487974 1.452365 0.000000 21 O 2.397718 4.488105 5.094989 1.452377 2.330053 22 H 3.746956 6.316012 6.315870 1.098191 2.076545 23 H 2.271200 5.763816 5.763731 1.097566 2.082863 21 22 23 21 O 0.000000 22 H 2.076549 0.000000 23 H 2.082860 1.861088 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 1.094352 -1.354818 0.100870 2 6 0 2.023531 -0.702946 -0.702623 3 6 0 2.023358 0.703380 -0.702455 4 6 0 1.093942 1.354812 0.101163 5 6 0 -0.628226 0.700587 -0.996096 6 6 0 -0.628217 -0.700273 -0.996377 7 1 0 -0.367864 -1.416295 -1.752521 8 1 0 0.934486 2.428671 0.008471 9 1 0 -0.368145 1.416833 -1.752144 10 1 0 0.935035 -2.428658 0.007819 11 6 0 0.703075 0.770268 1.434545 12 1 0 1.421796 1.141989 2.194577 13 6 0 0.703197 -0.770697 1.434336 14 1 0 -0.288317 1.160014 1.741491 15 1 0 1.421848 -1.142512 2.194389 16 1 0 -0.288188 -1.160679 1.741017 17 1 0 2.618251 -1.247886 -1.428800 18 1 0 2.617959 1.248654 -1.428473 19 6 0 -2.361339 -0.000160 0.359087 20 8 0 -1.697381 1.164993 -0.198534 21 8 0 -1.697270 -1.165060 -0.198962 22 1 0 -3.403283 -0.000150 0.012134 23 1 0 -2.218408 -0.000363 1.447307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000333 1.0978130 1.0231921 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.068025634117 -2.560234930517 0.190616698070 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 2.068025634117 -2.560234930517 0.190616698070 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 2.068025634117 -2.560234930517 0.190616698070 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.068025634117 -2.560234930517 0.190616698070 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.823919443127 -1.328375334888 -1.327765021621 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 3.823919443127 -1.328375334888 -1.327765021621 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 3.823919443127 -1.328375334888 -1.327765021621 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.823919443127 -1.328375334888 -1.327765021621 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.823592457041 1.329195658661 -1.327447547631 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 3.823592457041 1.329195658661 -1.327447547631 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 3.823592457041 1.329195658661 -1.327447547631 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.823592457041 1.329195658661 -1.327447547631 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.067250724120 2.560223690915 0.191170387827 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.067250724120 2.560223690915 0.191170387827 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.067250724120 2.560223690915 0.191170387827 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.067250724120 2.560223690915 0.191170387827 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.187175121175 1.323917533909 -1.882348619017 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.187175121175 1.323917533909 -1.882348619017 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.187175121175 1.323917533909 -1.882348619017 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.187175121175 1.323917533909 -1.882348619017 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.187158050421 -1.323324216605 -1.882879632061 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.187158050421 -1.323324216605 -1.882879632061 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.187158050421 -1.323324216605 -1.882879632061 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.187158050421 -1.323324216605 -1.882879632061 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.695162150232 -2.676409689976 -3.311784709085 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.695162150232 -2.676409689976 -3.311784709085 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.765922505413 4.589523099054 0.016007893117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.765922505413 4.589523099054 0.016007893117 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.695693291131 2.677426329421 -3.311072282333 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.695693291131 2.677426329421 -3.311072282333 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.766960184265 -4.589498448245 0.014775791678 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.766960184265 -4.589498448245 0.014775791678 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.328619166117 1.455595600654 2.710897198346 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 1.328619166117 1.455595600654 2.710897198346 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 1.328619166117 1.455595600654 2.710897198346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.328619166117 1.455595600654 2.710897198346 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 2.686805005296 2.158046520932 4.147149530575 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 2.686805005296 2.158046520932 4.147149530575 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 39 S 6 bf 116 - 116 1.328849782247 -1.456406229702 2.710502245584 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 40 SP 3 bf 117 - 120 1.328849782247 -1.456406229702 2.710502245584 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 41 SP 1 bf 121 - 124 1.328849782247 -1.456406229702 2.710502245584 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 42 D 1 bf 125 - 130 1.328849782247 -1.456406229702 2.710502245584 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -0.544840221805 2.192108757302 3.290941075931 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -0.544840221805 2.192108757302 3.290941075931 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 2.686903374151 -2.159034719369 4.146794262062 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 2.686903374151 -2.159034719369 4.146794262062 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -0.544596342404 -2.193365451197 3.290045345744 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -0.544596342404 -2.193365451197 3.290045345744 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 4.947777393469 -2.358162666904 -2.700040675622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 4.947777393469 -2.358162666904 -2.700040675622 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 4.947225480773 2.359614212877 -2.699422735176 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 4.947225480773 2.359614212877 -2.699422735176 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.462284016895 -0.000302462745 0.678576110925 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 54 SP 3 bf 142 - 145 -4.462284016895 -0.000302462745 0.678576110925 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 55 SP 1 bf 146 - 149 -4.462284016895 -0.000302462745 0.678576110925 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.462284016895 -0.000302462745 0.678576110925 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.207585285738 2.201517640128 -0.375174865021 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 O20 Shell 58 SP 3 bf 157 - 160 -3.207585285738 2.201517640128 -0.375174865021 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 O20 Shell 59 SP 1 bf 161 - 164 -3.207585285738 2.201517640128 -0.375174865021 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.207585285738 2.201517640128 -0.375174865021 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 -3.207375420985 -2.201644404975 -0.375983667806 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 O21 Shell 62 SP 3 bf 172 - 175 -3.207375420985 -2.201644404975 -0.375983667806 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 O21 Shell 63 SP 1 bf 176 - 179 -3.207375420985 -2.201644404975 -0.375983667806 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 -3.207375420985 -2.201644404975 -0.375983667806 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.431272822699 -0.000283612506 0.022929959942 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 -6.431272822699 -0.000283612506 0.022929959942 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.192183570986 -0.000686070700 2.735013883254 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 -4.192183570986 -0.000686070700 2.735013883254 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 660.4925187197 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481860619 A.U. after 15 cycles NFock= 15 Conv=0.34D-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= 1.26D-01 1.83D-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= 1.41D-02 3.19D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.23D-07 7.97D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.12D-10 3.59D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.41D-13 7.82D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.52D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 9.71D-16 Solved reduced A of dimension 384 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 -- -19.17044 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18866 1.22328 1.23678 1.28180 1.29235 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42828 1.44448 1.45100 Alpha virt. eigenvalues -- 1.48259 1.50280 1.51873 1.53107 1.62212 Alpha virt. eigenvalues -- 1.64711 1.66557 1.71388 1.73664 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85593 1.86278 1.89940 Alpha virt. eigenvalues -- 1.91561 1.93143 1.96922 1.98779 1.99395 Alpha virt. eigenvalues -- 2.00537 2.02755 2.03241 2.05749 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15876 2.16380 2.21804 2.24013 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30436 2.31427 2.32076 Alpha virt. eigenvalues -- 2.38543 2.40983 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48409 2.52544 2.54763 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69857 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84920 2.85995 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14238 4.01455 4.14538 4.14962 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41238 4.46800 Alpha virt. eigenvalues -- 4.51207 4.67792 4.94101 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 2 2S -0.00015 0.00001 0.00018 -0.00046 -0.00109 3 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 4 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 5 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 6 3S 0.00137 -0.00030 -0.00117 0.00185 0.00515 7 3PX 0.00022 0.00013 0.00025 -0.00102 -0.00111 8 3PY 0.00063 -0.00015 -0.00082 0.00044 0.00184 9 3PZ -0.00028 -0.00021 -0.00040 -0.00009 -0.00005 10 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 11 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 12 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 13 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 14 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 15 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 17 2S 0.00013 -0.00001 -0.00008 -0.00017 -0.00011 18 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 19 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 20 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 21 3S -0.00141 0.00024 0.00029 0.00047 -0.00133 22 3PX 0.00058 -0.00015 -0.00030 -0.00004 0.00070 23 3PY -0.00008 0.00023 0.00026 -0.00012 -0.00044 24 3PZ -0.00035 0.00013 0.00022 -0.00007 -0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 26 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 27 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 28 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 29 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 31 3 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 32 2S -0.00005 0.00012 -0.00008 -0.00018 0.00011 33 2PX 0.00000 0.00001 0.00001 0.00007 -0.00004 34 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 35 2PZ 0.00000 -0.00003 0.00001 0.00001 0.00003 36 3S 0.00066 -0.00127 0.00029 0.00046 0.00133 37 3PX -0.00032 0.00050 -0.00030 -0.00004 -0.00070 38 3PY -0.00024 0.00001 -0.00026 0.00012 -0.00044 39 3PZ 0.00024 -0.00029 0.00022 -0.00008 0.00075 40 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 41 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 42 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 43 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 44 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 45 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 46 4 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 47 2S 0.00006 -0.00014 0.00018 -0.00047 0.00108 48 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 49 2PY 0.00001 0.00000 -0.00006 0.00007 -0.00013 50 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 51 3S -0.00070 0.00122 -0.00118 0.00190 -0.00514 52 3PX 0.00006 0.00025 0.00025 -0.00103 0.00110 53 3PY 0.00033 -0.00056 0.00082 -0.00045 0.00183 54 3PZ -0.00012 -0.00033 -0.00040 -0.00009 0.00005 55 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 56 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 57 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 58 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 59 4XZ 0.00002 -0.00001 0.00004 0.00010 -0.00015 60 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 61 5 C 1S 0.00000 0.00001 -0.00014 0.70471 -0.69983 62 2S 0.00004 0.00027 -0.00042 0.03484 -0.03579 63 2PX 0.00008 -0.00024 -0.00001 -0.00033 0.00027 64 2PY -0.00001 0.00015 0.00013 0.00018 0.00017 65 2PZ -0.00005 0.00018 0.00001 0.00059 -0.00072 66 3S 0.00049 -0.00211 0.00097 -0.00803 0.02198 67 3PX -0.00052 0.00091 -0.00065 -0.00011 -0.00052 68 3PY 0.00010 -0.00071 -0.00051 -0.00064 -0.00572 69 3PZ 0.00048 -0.00076 0.00075 -0.00114 0.00434 70 4XX -0.00005 0.00013 0.00006 -0.00638 0.00604 71 4YY -0.00011 0.00008 -0.00004 -0.00640 0.00569 72 4ZZ -0.00004 0.00006 -0.00005 -0.00633 0.00593 73 4XY 0.00000 -0.00009 0.00004 -0.00008 -0.00006 74 4XZ 0.00003 -0.00009 -0.00016 -0.00016 0.00012 75 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 76 6 C 1S 0.00001 0.00000 -0.00014 0.69945 0.70508 77 2S 0.00024 0.00011 -0.00042 0.03457 0.03605 78 2PX -0.00026 0.00000 -0.00001 -0.00033 -0.00027 79 2PY -0.00014 -0.00004 -0.00013 -0.00018 0.00017 80 2PZ 0.00019 0.00001 0.00001 0.00059 0.00072 81 3S -0.00215 -0.00018 0.00097 -0.00786 -0.02204 82 3PX 0.00103 -0.00022 -0.00065 -0.00011 0.00052 83 3PY 0.00070 0.00012 0.00051 0.00068 -0.00572 84 3PZ -0.00088 0.00023 0.00076 -0.00111 -0.00435 85 4XX 0.00014 -0.00001 0.00006 -0.00634 -0.00609 86 4YY 0.00011 -0.00008 -0.00004 -0.00636 -0.00574 87 4ZZ 0.00007 -0.00002 -0.00005 -0.00629 -0.00598 88 4XY 0.00009 0.00003 -0.00004 0.00008 -0.00006 89 4XZ -0.00009 0.00001 -0.00016 -0.00016 -0.00012 90 4YZ -0.00007 -0.00004 0.00000 0.00011 0.00002 91 7 H 1S 0.00011 0.00007 0.00006 -0.00022 -0.00016 92 2S 0.00006 0.00010 0.00033 0.00145 0.00018 93 8 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 94 2S -0.00006 0.00011 -0.00027 -0.00006 -0.00003 95 9 H 1S 0.00003 0.00013 0.00006 -0.00022 0.00016 96 2S 0.00008 0.00009 0.00033 0.00146 -0.00017 97 10 H 1S 0.00002 0.00001 -0.00001 -0.00008 -0.00010 98 2S 0.00013 -0.00003 -0.00027 -0.00006 0.00002 99 11 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 100 2S -0.00009 0.00001 -0.00010 -0.00016 0.00035 101 2PX 0.00003 -0.00004 0.00009 0.00013 -0.00014 102 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 103 2PZ 0.00002 -0.00006 0.00002 0.00021 -0.00029 104 3S 0.00074 -0.00010 0.00078 -0.00016 -0.00023 105 3PX -0.00011 -0.00006 -0.00010 -0.00062 0.00159 106 3PY -0.00023 0.00032 -0.00001 -0.00021 0.00098 107 3PZ -0.00041 0.00044 -0.00057 -0.00027 0.00039 108 4XX -0.00003 0.00003 -0.00006 -0.00007 0.00011 109 4YY -0.00002 0.00001 -0.00005 -0.00011 0.00012 110 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 0.00017 111 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 112 4XZ -0.00002 0.00003 -0.00003 0.00001 0.00000 113 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 114 12 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 115 2S 0.00012 -0.00015 0.00017 0.00052 -0.00087 116 13 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 117 2S 0.00003 -0.00008 -0.00010 -0.00016 -0.00035 118 2PX -0.00004 0.00002 0.00009 0.00013 0.00014 119 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 120 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 121 3S -0.00032 0.00068 0.00078 -0.00016 0.00023 122 3PX -0.00002 -0.00012 -0.00010 -0.00061 -0.00159 123 3PY -0.00037 0.00012 0.00001 0.00020 0.00098 124 3PZ 0.00055 -0.00025 -0.00057 -0.00026 -0.00039 125 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00012 126 4YY 0.00002 -0.00001 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-0.00164 -0.00224 -0.01409 0.00255 0.00001 147 3PX -0.00029 -0.00040 -0.00091 0.00117 0.00000 148 3PY 0.00084 -0.00062 0.00000 0.00000 0.00010 149 3PZ 0.00028 0.00038 0.00027 -0.00089 0.00000 150 4XX 0.00008 0.00011 -0.00870 0.00008 0.00000 151 4YY 0.00026 0.00035 -0.00878 -0.00001 0.00000 152 4ZZ 0.00007 0.00009 -0.00871 -0.00004 0.00000 153 4XY -0.00014 0.00011 0.00000 0.00000 0.00000 154 4XZ -0.00007 -0.00009 0.00003 -0.00022 0.00000 155 4YZ 0.00014 -0.00010 0.00000 0.00000 0.00002 156 20 O 1S -0.15307 0.98084 -0.00008 -0.00005 0.00016 157 2S -0.00390 0.02542 -0.00007 -0.00003 0.00050 158 2PX -0.00003 0.00020 0.00008 -0.00008 0.00004 159 2PY 0.00014 -0.00085 0.00000 -0.00003 -0.00003 160 2PZ 0.00004 -0.00014 -0.00006 0.00006 -0.00002 161 3S -0.00219 0.01288 0.00167 0.00072 -0.00466 162 3PX -0.00016 0.00037 -0.00058 0.00050 -0.00092 163 3PY -0.00003 -0.00037 0.00011 0.00052 0.00057 164 3PZ 0.00003 -0.00014 0.00044 -0.00018 0.00017 165 4XX 0.00129 -0.00811 -0.00017 -0.00020 0.00037 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1.99238 172 2S 0.89918 173 2PX 0.93241 174 2PY 0.94935 175 2PZ 1.01545 176 3S 1.02323 177 3PX 0.52032 178 3PY 0.56559 179 3PZ 0.58454 180 4XX 0.00086 181 4YY -0.00162 182 4ZZ -0.00654 183 4XY 0.00754 184 4XZ 0.00382 185 4YZ 0.00628 186 22 H 1S 0.53862 187 2S 0.30640 188 23 H 1S 0.53904 189 2S 0.31146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029720 0.511396 -0.044499 -0.023855 -0.011948 0.159113 2 C 0.511396 4.926628 0.551169 -0.044483 -0.032991 -0.034427 3 C -0.044499 0.551169 4.926779 0.511329 -0.034479 -0.033010 4 C -0.023855 -0.044483 0.511329 5.029768 0.159168 -0.011954 5 C -0.011948 -0.032991 -0.034479 0.159168 4.956513 0.452964 6 C 0.159113 -0.034427 -0.033010 -0.011954 0.452964 4.956472 7 H -0.031318 -0.006344 0.002522 0.001796 -0.039911 0.382444 8 H 0.000206 0.007152 -0.041428 0.363141 -0.014286 0.001871 9 H 0.001796 0.002519 -0.006347 -0.031343 0.382447 -0.039909 10 H 0.363143 -0.041432 0.007152 0.000206 0.001868 -0.014274 11 C -0.035371 -0.030721 -0.021555 0.375287 -0.009664 -0.018642 12 H 0.002048 0.002114 -0.006114 -0.038345 0.002675 0.000377 13 C 0.375303 -0.021562 -0.030722 -0.035367 -0.018631 -0.009644 14 H 0.001753 0.000943 0.003919 -0.034008 -0.012450 0.001400 15 H -0.038350 -0.006112 0.002113 0.002050 0.000377 0.002674 16 H -0.034007 0.003918 0.000943 0.001752 0.001400 -0.012457 17 H -0.053714 0.368703 -0.050676 0.006255 -0.000001 0.001182 18 H 0.006254 -0.050671 0.368706 -0.053714 0.001182 -0.000002 19 C 0.000315 -0.000148 -0.000148 0.000315 -0.052126 -0.052124 20 O -0.000631 0.000993 0.001073 -0.021081 0.209153 -0.032242 21 O -0.021072 0.001071 0.000993 -0.000632 -0.032247 0.209175 22 H -0.000132 0.000013 0.000013 -0.000132 0.003054 0.003053 23 H 0.000908 -0.000070 -0.000070 0.000909 0.005197 0.005198 7 8 9 10 11 12 1 C -0.031318 0.000206 0.001796 0.363143 -0.035371 0.002048 2 C -0.006344 0.007152 0.002519 -0.041432 -0.030721 0.002114 3 C 0.002522 -0.041428 -0.006347 0.007152 -0.021555 -0.006114 4 C 0.001796 0.363141 -0.031343 0.000206 0.375287 -0.038345 5 C -0.039911 -0.014286 0.382447 0.001868 -0.009664 0.002675 6 C 0.382444 0.001871 -0.039909 -0.014274 -0.018642 0.000377 7 H 0.551242 -0.000049 -0.001043 -0.001369 0.000292 0.000006 8 H -0.000049 0.610286 -0.001372 -0.000004 -0.049999 -0.000811 9 H -0.001043 -0.001372 0.551278 -0.000049 0.001369 -0.000098 10 H -0.001369 -0.000004 -0.000049 0.610284 0.005445 -0.000125 11 C 0.000292 -0.049999 0.001369 0.005445 5.061516 0.372522 12 H 0.000006 -0.000811 -0.000098 -0.000125 0.372522 0.604323 13 C 0.001366 0.005444 0.000292 -0.050001 0.339176 -0.032921 14 H -0.000069 -0.000702 0.000687 -0.000175 0.352025 -0.040772 15 H -0.000098 -0.000125 0.000006 -0.000810 -0.032924 -0.013179 16 H 0.000687 -0.000175 -0.000069 -0.000703 -0.030480 0.004663 17 H 0.000553 -0.000136 0.000003 -0.007466 -0.000188 0.000006 18 H 0.000003 -0.007466 0.000553 -0.000136 0.005456 -0.000043 19 C 0.005572 -0.000094 0.005571 -0.000094 -0.000419 -0.000022 20 O 0.002415 0.001400 -0.037956 -0.000023 -0.007168 0.000097 21 O -0.037953 -0.000023 0.002415 0.001400 0.001088 -0.000035 22 H 0.000111 0.000001 0.000111 0.000001 0.000098 -0.000002 23 H -0.000368 0.000011 -0.000368 0.000011 0.000554 0.000046 13 14 15 16 17 18 1 C 0.375303 0.001753 -0.038350 -0.034007 -0.053714 0.006254 2 C -0.021562 0.000943 -0.006112 0.003918 0.368703 -0.050671 3 C -0.030722 0.003919 0.002113 0.000943 -0.050676 0.368706 4 C -0.035367 -0.034008 0.002050 0.001752 0.006255 -0.053714 5 C -0.018631 -0.012450 0.000377 0.001400 -0.000001 0.001182 6 C -0.009644 0.001400 0.002674 -0.012457 0.001182 -0.000002 7 H 0.001366 -0.000069 -0.000098 0.000687 0.000553 0.000003 8 H 0.005444 -0.000702 -0.000125 -0.000175 -0.000136 -0.007466 9 H 0.000292 0.000687 0.000006 -0.000069 0.000003 0.000553 10 H -0.050001 -0.000175 -0.000810 -0.000703 -0.007466 -0.000136 11 C 0.339176 0.352025 -0.032924 -0.030480 -0.000188 0.005456 12 H -0.032921 -0.040772 -0.013179 0.004663 0.000006 -0.000043 13 C 5.061495 -0.030482 0.372527 0.352020 0.005456 -0.000187 14 H -0.030482 0.608704 0.004662 -0.014024 0.000016 -0.000192 15 H 0.372527 0.004662 0.604330 -0.040776 -0.000043 0.000006 16 H 0.352020 -0.014024 -0.040776 0.608715 -0.000192 0.000016 17 H 0.005456 0.000016 -0.000043 -0.000192 0.622244 -0.007451 18 H -0.000187 -0.000192 0.000006 0.000016 -0.007451 0.622238 19 C -0.000420 -0.000779 -0.000022 -0.000779 0.000000 0.000000 20 O 0.001086 0.016355 -0.000035 -0.000046 0.000002 -0.000032 21 O -0.007170 -0.000047 0.000097 0.016359 -0.000032 0.000002 22 H 0.000098 0.000316 -0.000002 0.000316 0.000000 0.000000 23 H 0.000556 -0.001633 0.000046 -0.001634 0.000000 0.000000 19 20 21 22 23 1 C 0.000315 -0.000631 -0.021072 -0.000132 0.000908 2 C -0.000148 0.000993 0.001071 0.000013 -0.000070 3 C -0.000148 0.001073 0.000993 0.000013 -0.000070 4 C 0.000315 -0.021081 -0.000632 -0.000132 0.000909 5 C -0.052126 0.209153 -0.032247 0.003054 0.005197 6 C -0.052124 -0.032242 0.209175 0.003053 0.005198 7 H 0.005572 0.002415 -0.037953 0.000111 -0.000368 8 H -0.000094 0.001400 -0.000023 0.000001 0.000011 9 H 0.005571 -0.037956 0.002415 0.000111 -0.000368 10 H -0.000094 -0.000023 0.001400 0.000001 0.000011 11 C -0.000419 -0.007168 0.001088 0.000098 0.000554 12 H -0.000022 0.000097 -0.000035 -0.000002 0.000046 13 C -0.000420 0.001086 -0.007170 0.000098 0.000556 14 H -0.000779 0.016355 -0.000047 0.000316 -0.001633 15 H -0.000022 -0.000035 0.000097 -0.000002 0.000046 16 H -0.000779 -0.000046 0.016359 0.000316 -0.001634 17 H 0.000000 0.000002 -0.000032 0.000000 0.000000 18 H 0.000000 -0.000032 0.000002 0.000000 0.000000 19 C 4.680547 0.246440 0.246430 0.364829 0.357228 20 O 0.246440 8.238515 -0.040235 -0.037524 -0.047737 21 O 0.246430 -0.040235 8.238470 -0.037522 -0.047735 22 H 0.364829 -0.037524 -0.037522 0.610366 -0.062045 23 H 0.357228 -0.047737 -0.047735 -0.062045 0.641498 Mulliken charges: 1 1 C -0.157060 2 C -0.107659 3 C -0.107664 4 C -0.157061 5 C 0.082738 6 C 0.082763 7 H 0.169513 8 H 0.127158 9 H 0.169506 10 H 0.127151 11 C -0.277697 12 H 0.143589 13 C -0.277712 14 H 0.144553 15 H 0.143588 16 H 0.144555 17 H 0.115480 18 H 0.115477 19 C 0.199926 20 O -0.492820 21 O -0.492799 22 H 0.154982 23 H 0.149495 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029909 2 C 0.007821 3 C 0.007813 4 C -0.029903 5 C 0.252244 6 C 0.252275 11 C 0.010445 13 C 0.010430 19 C 0.504403 20 O -0.492820 21 O -0.492799 APT charges: 1 1 C -0.592932 2 C -0.484284 3 C -0.484350 4 C -0.592964 5 C -0.365237 6 C -0.365209 7 H 0.517972 8 H 0.460217 9 H 0.517997 10 H 0.460219 11 C -0.861213 12 H 0.546142 13 C -0.861226 14 H 0.334940 15 H 0.546152 16 H 0.334915 17 H 0.584570 18 H 0.584560 19 C -0.539858 20 O -0.345502 21 O -0.345458 22 H 0.630604 23 H 0.319943 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.132713 2 C 0.100286 3 C 0.100210 4 C -0.132747 5 C 0.152760 6 C 0.152763 11 C 0.019869 13 C 0.019842 19 C 0.410689 20 O -0.345502 21 O -0.345458 Electronic spatial extent (au): = 1390.8422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= -0.0001 Z= -0.2098 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8582 YY= -66.1587 ZZ= -61.7282 XY= 0.0004 XZ= -2.6011 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2765 YY= -1.5770 ZZ= 2.8535 XY= 0.0004 XZ= -2.6011 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8789 YYY= 0.0026 ZZZ= -2.9507 XYY= 5.2690 XXY= -0.0035 XXZ= 1.4964 XZZ= -3.9428 YZZ= -0.0012 YYZ= -5.0906 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5903 YYYY= -454.7188 ZZZZ= -407.1510 XXXY= 0.0060 XXXZ= -19.5294 YYYX= -0.0014 YYYZ= -0.0011 ZZZX= 0.3720 ZZZY= 0.0049 XXYY= -253.5487 XXZZ= -216.4313 YYZZ= -137.9512 XXYZ= -0.0037 YYXZ= -3.5035 ZZXY= -0.0012 N-N= 6.604925187197D+02 E-N=-2.486038985889D+03 KE= 4.958094781699D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170438 29.026871 2 O -19.170426 29.026928 3 O -10.293254 15.889667 4 O -10.241241 15.882510 5 O -10.240713 15.893946 6 O -10.188200 15.891451 7 O -10.188175 15.885035 8 O -10.180507 15.882655 9 O -10.180311 15.889292 10 O -10.166793 15.876190 11 O -10.166281 15.886105 12 O -1.088071 2.283555 13 O -0.999382 2.767633 14 O -0.835084 1.394708 15 O -0.760559 1.677530 16 O -0.734136 1.497487 17 O -0.732313 1.513679 18 O -0.641315 1.900750 19 O -0.612376 1.610844 20 O -0.599429 1.542405 21 O -0.587122 1.401539 22 O -0.527543 1.247136 23 O -0.511451 1.103893 24 O -0.493561 1.049560 25 O -0.470952 1.359544 26 O -0.443155 1.027707 27 O -0.442928 1.608590 28 O -0.434991 1.690125 29 O -0.406474 1.392590 30 O -0.399566 1.219053 31 O -0.388388 1.811939 32 O -0.385878 1.223203 33 O -0.372177 1.422839 34 O -0.355790 1.385028 35 O -0.347156 2.473931 36 O -0.324461 1.482228 37 O -0.317521 1.405706 38 O -0.313654 1.774069 39 O -0.279437 1.502719 40 O -0.202595 1.352095 41 O -0.183880 1.752003 42 V 0.000733 1.510771 43 V 0.017748 1.637695 44 V 0.080534 0.954768 45 V 0.107047 1.041248 46 V 0.113917 1.991221 47 V 0.120985 0.961823 48 V 0.125973 1.514172 49 V 0.132782 1.334281 50 V 0.144513 1.274038 51 V 0.146386 1.254233 52 V 0.164472 1.925084 53 V 0.168395 1.646623 54 V 0.175844 1.299162 55 V 0.191582 1.262885 56 V 0.192288 1.997612 57 V 0.203077 1.233098 58 V 0.228769 1.228854 59 V 0.235372 1.167257 60 V 0.242938 1.427161 61 V 0.252971 1.464724 62 V 0.309583 1.689252 63 V 0.313848 1.508020 64 V 0.327890 1.919294 65 V 0.358488 2.545215 66 V 0.437473 1.981457 67 V 0.471550 1.808778 68 V 0.475911 1.813612 69 V 0.493246 1.677274 70 V 0.513320 2.067464 71 V 0.522677 1.954705 72 V 0.542354 2.476006 73 V 0.544418 1.920812 74 V 0.552829 1.951775 75 V 0.561825 2.277047 76 V 0.574673 2.142349 77 V 0.605498 2.269681 78 V 0.618993 1.980538 79 V 0.636773 1.989854 80 V 0.646223 2.490644 81 V 0.677816 2.473510 82 V 0.688272 2.500659 83 V 0.708619 2.479220 84 V 0.722638 2.481001 85 V 0.745059 2.569238 86 V 0.771357 2.526632 87 V 0.778573 2.228544 88 V 0.801057 2.668558 89 V 0.807655 2.458881 90 V 0.816149 2.575252 91 V 0.834044 2.514417 92 V 0.850861 2.703750 93 V 0.851668 2.261065 94 V 0.856990 2.778660 95 V 0.881761 2.806130 96 V 0.882715 2.627005 97 V 0.888650 2.727622 98 V 0.893908 2.460823 99 V 0.896014 2.577729 100 V 0.914003 2.683324 101 V 0.924715 2.584028 102 V 0.941921 2.582430 103 V 0.952607 2.695569 104 V 1.007924 2.239703 105 V 1.014821 2.432059 106 V 1.026738 2.835746 107 V 1.038011 2.336703 108 V 1.097702 3.176099 109 V 1.098684 2.941559 110 V 1.129619 2.461304 111 V 1.187419 2.701451 112 V 1.188662 3.037245 113 V 1.223285 2.411652 114 V 1.236775 2.496426 115 V 1.281795 2.619754 116 V 1.292348 2.575684 117 V 1.378409 2.658455 118 V 1.379648 2.833269 119 V 1.428283 2.612379 120 V 1.444483 2.590146 121 V 1.451001 2.632997 122 V 1.482593 2.611939 123 V 1.502800 2.854288 124 V 1.518733 2.815070 125 V 1.531069 2.760496 126 V 1.622117 2.793476 127 V 1.647106 2.765032 128 V 1.665567 2.877735 129 V 1.713884 2.911181 130 V 1.736642 2.905673 131 V 1.771980 2.929489 132 V 1.775581 3.074896 133 V 1.795624 3.099253 134 V 1.855932 3.224031 135 V 1.862781 3.107643 136 V 1.899401 3.317351 137 V 1.915608 3.229694 138 V 1.931433 3.860315 139 V 1.969224 3.391408 140 V 1.987794 3.402583 141 V 1.993951 3.617259 142 V 2.005369 3.415504 143 V 2.027546 3.666183 144 V 2.032410 3.533185 145 V 2.057486 3.452217 146 V 2.104199 3.470978 147 V 2.128636 3.540912 148 V 2.158761 3.709502 149 V 2.163801 3.695911 150 V 2.218042 3.479229 151 V 2.240130 3.497999 152 V 2.258266 3.596303 153 V 2.270199 3.522954 154 V 2.304359 3.965367 155 V 2.314273 3.629664 156 V 2.320757 3.612409 157 V 2.385425 3.744549 158 V 2.409832 3.825984 159 V 2.411500 3.714470 160 V 2.445121 3.898517 161 V 2.457688 3.856373 162 V 2.484088 3.901025 163 V 2.525438 3.951437 164 V 2.547634 4.030083 165 V 2.595623 4.300135 166 V 2.629204 4.423011 167 V 2.673310 4.227667 168 V 2.691279 4.250899 169 V 2.698566 4.367724 170 V 2.704141 4.335428 171 V 2.737012 4.261353 172 V 2.756534 4.301615 173 V 2.834008 4.415756 174 V 2.849195 4.641362 175 V 2.859954 4.635448 176 V 2.945394 4.770591 177 V 3.118527 4.888269 178 V 3.142384 4.867322 179 V 4.014549 10.856281 180 V 4.145376 10.684759 181 V 4.149623 10.153388 182 V 4.251756 10.325599 183 V 4.276319 10.302870 184 V 4.373834 10.564956 185 V 4.412382 10.414678 186 V 4.467998 10.422246 187 V 4.512074 10.458687 188 V 4.677920 10.784289 189 V 4.941007 11.865079 Total kinetic energy from orbitals= 4.958094781699D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.525 0.005 175.144 -1.191 0.001 128.425 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 0.019813928 -0.001093943 -0.007025834 2 6 -0.018761207 -0.018685318 0.000424268 3 6 -0.018769834 0.018674361 0.000426498 4 6 0.019808030 0.001094392 -0.007030231 5 6 0.001341466 -0.021233394 0.022369360 6 6 0.001342744 0.021238606 0.022367958 7 1 0.003594229 -0.005363204 -0.009565329 8 1 -0.004469445 -0.000256145 0.000204092 9 1 0.003594532 0.005364344 -0.009561012 10 1 -0.004469177 0.000260487 0.000203629 11 6 0.000890175 -0.008981542 0.012541511 12 1 0.004648358 0.001710633 -0.004547178 13 6 0.000893229 0.008984753 0.012538509 14 1 -0.008482864 0.000238999 -0.003088161 15 1 0.004648231 -0.001711303 -0.004545046 16 1 -0.008484141 -0.000240366 -0.003087175 17 1 0.000352983 0.000821632 -0.002241691 18 1 0.000352341 -0.000821933 -0.002243119 19 6 -0.021048532 -0.000005124 -0.021553352 20 8 0.007537231 0.017451088 -0.001532074 21 8 0.007540938 -0.017448934 -0.001525178 22 1 0.000673724 0.000001879 0.008315687 23 1 0.007453060 0.000000032 -0.001846131 ------------------------------------------------------------------- Cartesian Forces: Max 0.022369360 RMS 0.010077621 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015325855 RMS 0.003645089 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 --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40717 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R9 R2 D58 D60 D64 1 0.55212 0.55199 -0.18644 0.18643 0.13884 D67 R12 D56 D54 D34 1 -0.13880 -0.13839 -0.11768 0.11767 -0.11477 RFO step: Lambda0=4.433741023D-03 Lambda=-1.42241179D-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)= 0.03191171 RMS(Int)= 0.00050419 Iteration 2 RMS(Cart)= 0.00052612 RMS(Int)= 0.00021434 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62795 0.01533 0.00000 -0.00357 -0.00382 2.62413 R2 4.05285 0.00079 0.00000 0.17506 0.17522 4.22807 R3 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R4 2.84862 0.00304 0.00000 0.00834 0.00847 2.85709 R5 2.65757 -0.01365 0.00000 -0.00166 -0.00218 2.65539 R6 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R7 2.62800 0.01532 0.00000 -0.00359 -0.00384 2.62416 R8 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R9 4.05206 0.00079 0.00000 0.17517 0.17534 4.22740 R10 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R11 2.84865 0.00305 0.00000 0.00834 0.00846 2.85711 R12 2.64724 0.00406 0.00000 -0.01757 -0.01702 2.63022 R13 2.02849 0.00228 0.00000 0.00377 0.00377 2.03227 R14 2.66905 -0.00857 0.00000 -0.02612 -0.02631 2.64273 R15 2.02846 0.00229 0.00000 0.00379 0.00379 2.03225 R16 2.66898 -0.00857 0.00000 -0.02610 -0.02630 2.64269 R17 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08327 R18 2.91200 0.00339 0.00000 0.02077 0.02069 2.93269 R19 2.09493 -0.00749 0.00000 -0.01618 -0.01602 2.07891 R20 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R21 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R22 4.29191 0.00202 0.00000 0.05763 0.05769 4.34960 R23 4.29195 0.00202 0.00000 0.05761 0.05768 4.34962 R24 2.74457 -0.01321 0.00000 -0.03747 -0.03752 2.70705 R25 2.74459 -0.01321 0.00000 -0.03748 -0.03753 2.70707 R26 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R27 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07268 A1 1.66895 0.00668 0.00000 0.03130 0.03107 1.70002 A2 2.10637 -0.00134 0.00000 -0.01238 -0.01279 2.09358 A3 2.09768 -0.00051 0.00000 0.00062 0.00113 2.09881 A4 1.71091 0.00004 0.00000 0.00503 0.00553 1.71644 A5 1.69703 -0.00309 0.00000 -0.03396 -0.03402 1.66301 A6 2.00370 0.00024 0.00000 0.01005 0.01000 2.01370 A7 2.05850 -0.00022 0.00000 0.00588 0.00565 2.06416 A8 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A9 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A10 2.05848 -0.00022 0.00000 0.00588 0.00565 2.06413 A11 2.09699 -0.00005 0.00000 -0.00222 -0.00237 2.09463 A12 2.11454 -0.00009 0.00000 -0.00848 -0.00856 2.10598 A13 1.66909 0.00668 0.00000 0.03128 0.03105 1.70015 A14 2.10635 -0.00134 0.00000 -0.01237 -0.01279 2.09356 A15 2.09761 -0.00051 0.00000 0.00064 0.00114 2.09875 A16 1.71089 0.00004 0.00000 0.00501 0.00551 1.71640 A17 1.69720 -0.00309 0.00000 -0.03398 -0.03405 1.66316 A18 2.00367 0.00024 0.00000 0.01006 0.01001 2.01367 A19 1.88095 -0.00063 0.00000 -0.00868 -0.00863 1.87232 A20 1.53303 0.00303 0.00000 0.00496 0.00429 1.53732 A21 1.79127 0.00538 0.00000 0.01993 0.01977 1.81104 A22 2.30111 -0.00510 0.00000 -0.03759 -0.03738 2.26373 A23 1.90596 -0.00243 0.00000 -0.00154 -0.00170 1.90426 A24 1.94093 0.00391 0.00000 0.03389 0.03379 1.97471 A25 1.88084 -0.00063 0.00000 -0.00868 -0.00863 1.87221 A26 1.53279 0.00303 0.00000 0.00500 0.00433 1.53712 A27 1.79124 0.00538 0.00000 0.01994 0.01978 1.81102 A28 2.30123 -0.00510 0.00000 -0.03762 -0.03741 2.26382 A29 1.90601 -0.00242 0.00000 -0.00155 -0.00170 1.90430 A30 1.94098 0.00391 0.00000 0.03389 0.03379 1.97477 A31 1.88375 0.00038 0.00000 -0.00510 -0.00513 1.87861 A32 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96756 A33 1.91820 -0.00015 0.00000 0.00339 0.00378 1.92198 A34 1.91228 0.00039 0.00000 -0.00331 -0.00302 1.90926 A35 1.84595 -0.00035 0.00000 -0.00170 -0.00182 1.84413 A36 1.93016 0.00093 0.00000 0.00723 0.00705 1.93721 A37 1.96886 -0.00116 0.00000 -0.00094 -0.00131 1.96756 A38 1.88376 0.00038 0.00000 -0.00509 -0.00513 1.87863 A39 1.91819 -0.00015 0.00000 0.00339 0.00377 1.92197 A40 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90926 A41 1.93015 0.00093 0.00000 0.00724 0.00706 1.93721 A42 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A43 2.14658 -0.00067 0.00000 0.00472 0.00486 2.15143 A44 2.14661 -0.00067 0.00000 0.00471 0.00485 2.15146 A45 1.86179 0.00452 0.00000 0.01073 0.01080 1.87259 A46 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A47 1.89788 -0.00031 0.00000 0.00782 0.00758 1.90546 A48 1.88854 0.00115 0.00000 0.01768 0.01732 1.90586 A49 1.89786 -0.00030 0.00000 0.00782 0.00758 1.90545 A50 2.02283 -0.00537 0.00000 -0.05675 -0.05655 1.96628 A51 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 A52 1.87452 0.00011 0.00000 -0.00453 -0.00452 1.87000 A53 1.07246 -0.00008 0.00000 -0.00572 -0.00590 1.06655 A54 1.81213 -0.00011 0.00000 -0.00100 -0.00102 1.81111 A55 1.81212 -0.00011 0.00000 -0.00101 -0.00103 1.81109 D1 1.15991 -0.00333 0.00000 -0.01117 -0.01147 1.14844 D2 -1.80825 -0.00098 0.00000 0.02039 0.02025 -1.78801 D3 2.95418 0.00061 0.00000 0.01163 0.01133 2.96551 D4 -0.01399 0.00297 0.00000 0.04318 0.04305 0.02906 D5 -0.61596 -0.00369 0.00000 0.00946 0.00928 -0.60668 D6 2.69906 -0.00134 0.00000 0.04101 0.04099 2.74006 D7 -1.01688 0.00249 0.00000 0.01742 0.01717 -0.99971 D8 1.31391 -0.00195 0.00000 -0.02336 -0.02342 1.29049 D9 -3.02751 0.00299 0.00000 0.01345 0.01351 -3.01400 D10 3.13482 0.00234 0.00000 0.02200 0.02169 -3.12668 D11 -0.81757 -0.00211 0.00000 -0.01878 -0.01891 -0.83648 D12 1.12419 0.00284 0.00000 0.01803 0.01802 1.14221 D13 1.10290 0.00276 0.00000 0.01805 0.01765 1.12056 D14 -2.84949 -0.00168 0.00000 -0.02273 -0.02294 -2.87243 D15 -0.90773 0.00326 0.00000 0.01408 0.01399 -0.89374 D16 0.58671 0.00322 0.00000 -0.01122 -0.01103 0.57568 D17 -1.52850 0.00320 0.00000 -0.00297 -0.00293 -1.53143 D18 2.74948 0.00349 0.00000 0.00007 0.00008 2.74957 D19 -1.17331 -0.00265 0.00000 -0.02741 -0.02699 -1.20030 D20 2.99466 -0.00267 0.00000 -0.01916 -0.01888 2.97578 D21 0.98945 -0.00238 0.00000 -0.01612 -0.01587 0.97359 D22 -2.95950 -0.00120 0.00000 -0.01839 -0.01824 -2.97774 D23 1.20847 -0.00123 0.00000 -0.01013 -0.01013 1.19834 D24 -0.79673 -0.00094 0.00000 -0.00709 -0.00712 -0.80385 D25 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D26 -2.97001 0.00234 0.00000 0.03190 0.03217 -2.93784 D27 2.96992 -0.00234 0.00000 -0.03188 -0.03215 2.93777 D28 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D29 -1.16003 0.00334 0.00000 0.01119 0.01150 -1.14854 D30 -2.95436 -0.00061 0.00000 -0.01157 -0.01128 -2.96564 D31 0.61611 0.00369 0.00000 -0.00947 -0.00929 0.60683 D32 1.80811 0.00098 0.00000 -0.02038 -0.02023 1.78787 D33 0.01378 -0.00297 0.00000 -0.04314 -0.04301 -0.02923 D34 -2.69893 0.00134 0.00000 -0.04104 -0.04102 -2.73995 D35 1.01689 -0.00248 0.00000 -0.01741 -0.01716 0.99972 D36 -1.31391 0.00196 0.00000 0.02336 0.02343 -1.29048 D37 3.02753 -0.00299 0.00000 -0.01345 -0.01350 3.01403 D38 -3.13481 -0.00233 0.00000 -0.02199 -0.02168 3.12670 D39 0.81758 0.00211 0.00000 0.01879 0.01891 0.83649 D40 -1.12417 -0.00284 0.00000 -0.01802 -0.01802 -1.14219 D41 -1.10289 -0.00276 0.00000 -0.01804 -0.01765 -1.12054 D42 2.84950 0.00168 0.00000 0.02274 0.02294 2.87244 D43 0.90775 -0.00326 0.00000 -0.01408 -0.01399 0.89376 D44 1.52823 -0.00320 0.00000 0.00299 0.00295 1.53117 D45 -0.58697 -0.00322 0.00000 0.01123 0.01105 -0.57592 D46 -2.74975 -0.00349 0.00000 -0.00005 -0.00006 -2.74982 D47 -2.99467 0.00267 0.00000 0.01915 0.01887 -2.97580 D48 1.17332 0.00265 0.00000 0.02740 0.02697 1.20029 D49 -0.98946 0.00238 0.00000 0.01611 0.01586 -0.97360 D50 -1.20842 0.00123 0.00000 0.01009 0.01009 -1.19833 D51 2.95956 0.00120 0.00000 0.01834 0.01819 2.97776 D52 0.79678 0.00094 0.00000 0.00706 0.00708 0.80386 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.80637 -0.00098 0.00000 0.02191 0.02159 -1.78477 D55 1.93344 0.00478 0.00000 0.01811 0.01786 1.95130 D56 1.80675 0.00098 0.00000 -0.02197 -0.02166 1.78509 D57 0.00039 0.00000 0.00000 -0.00007 -0.00007 0.00032 D58 -2.54300 0.00576 0.00000 -0.00386 -0.00380 -2.54679 D59 -1.93350 -0.00478 0.00000 -0.01810 -0.01785 -1.95135 D60 2.54332 -0.00576 0.00000 0.00380 0.00374 2.54706 D61 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D62 -1.95622 -0.00009 0.00000 0.01348 0.01345 -1.94277 D63 0.03622 0.00082 0.00000 0.01263 0.01255 0.04877 D64 2.71070 -0.00651 0.00000 -0.00811 -0.00836 2.70234 D65 1.95621 0.00009 0.00000 -0.01349 -0.01346 1.94275 D66 -0.03611 -0.00082 0.00000 -0.01265 -0.01256 -0.04868 D67 -2.71097 0.00651 0.00000 0.00815 0.00840 -2.70257 D68 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D69 2.09907 -0.00001 0.00000 -0.00938 -0.00943 2.08964 D70 -2.15601 0.00034 0.00000 -0.00921 -0.00936 -2.16537 D71 -2.09875 0.00001 0.00000 0.00936 0.00941 -2.08934 D72 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D73 2.02827 0.00035 0.00000 0.00016 0.00006 2.02833 D74 2.15632 -0.00034 0.00000 0.00919 0.00934 2.16566 D75 -2.02794 -0.00035 0.00000 -0.00018 -0.00008 -2.02802 D76 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D77 1.72165 -0.00041 0.00000 0.02540 0.02542 1.74707 D78 -2.53241 -0.00023 0.00000 0.02017 0.02027 -2.51215 D79 -0.46349 0.00052 0.00000 0.01905 0.01931 -0.44419 D80 -1.72190 0.00041 0.00000 -0.02538 -0.02540 -1.74730 D81 0.46323 -0.00052 0.00000 -0.01904 -0.01929 0.44394 D82 2.53215 0.00023 0.00000 -0.02016 -0.02025 2.51190 D83 0.50839 -0.00079 0.00000 -0.02370 -0.02383 0.48456 D84 -1.20920 -0.00071 0.00000 -0.02209 -0.02219 -1.23139 D85 -0.50828 0.00079 0.00000 0.02370 0.02383 -0.48445 D86 1.20933 0.00071 0.00000 0.02210 0.02220 1.23153 D87 -0.05724 -0.00152 0.00000 -0.02045 -0.02049 -0.07773 D88 -2.08567 -0.00575 0.00000 -0.05531 -0.05563 -2.14130 D89 1.98678 0.00038 0.00000 -0.00155 -0.00164 1.98513 D90 0.05720 0.00152 0.00000 0.02046 0.02050 0.07770 D91 2.08564 0.00575 0.00000 0.05532 0.05564 2.14127 D92 -1.98683 -0.00038 0.00000 0.00156 0.00165 -1.98517 D93 -0.45637 -0.00257 0.00000 -0.01372 -0.01387 -0.47024 D94 -1.56449 -0.00246 0.00000 -0.00747 -0.00742 -1.57190 D95 1.56450 0.00246 0.00000 0.00747 0.00742 1.57192 D96 0.45638 0.00257 0.00000 0.01373 0.01387 0.47025 D97 -2.58754 -0.00006 0.00000 -0.00313 -0.00322 -2.59076 D98 2.58753 0.00006 0.00000 0.00313 0.00323 2.59076 Item Value Threshold Converged? Maximum Force 0.015326 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121713 0.001800 NO RMS Displacement 0.031914 0.001200 NO Predicted change in Energy=-4.919988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135350 1.360202 0.107597 2 6 0 -2.072595 0.702360 -0.677968 3 6 0 -2.072436 -0.702811 -0.677791 4 6 0 -1.134975 -1.360216 0.107908 5 6 0 0.689473 -0.696070 -1.003246 6 6 0 0.689459 0.695784 -1.003514 7 1 0 0.419005 1.382683 -1.785535 8 1 0 -0.998894 -2.436036 0.006458 9 1 0 0.419263 -1.383207 -1.785154 10 1 0 -0.999431 2.436006 0.005799 11 6 0 -0.709907 -0.775747 1.435917 12 1 0 -1.412841 -1.141734 2.202251 13 6 0 -0.710018 0.776168 1.435701 14 1 0 0.275792 -1.169772 1.724689 15 1 0 -1.412882 1.142266 2.202050 16 1 0 0.275669 1.170420 1.724213 17 1 0 -2.656877 1.246033 -1.416307 18 1 0 -2.656601 -1.246809 -1.415981 19 6 0 2.384126 0.000165 0.350356 20 8 0 1.746823 -1.153657 -0.210557 21 8 0 1.746721 1.153743 -0.210968 22 1 0 3.445354 0.000165 0.067052 23 1 0 2.236926 0.000359 1.437251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388631 0.000000 3 C 2.398121 1.405170 0.000000 4 C 2.720418 2.398114 1.388646 0.000000 5 C 2.965166 3.112946 2.781027 2.237043 0.000000 6 C 2.237398 2.781181 3.112913 2.964954 1.391854 7 H 2.449586 2.810270 3.432733 3.677428 2.237486 8 H 3.800036 3.386857 2.150526 1.089128 2.626322 9 H 3.677719 3.432900 2.810294 2.449462 1.075430 10 H 1.089124 2.150522 3.386858 3.800013 3.698712 11 C 2.551021 2.917229 2.515863 1.511918 2.813206 12 H 3.274791 3.483047 2.987033 2.123963 3.859217 13 C 1.511907 2.515882 2.917261 2.551032 3.174039 14 H 3.317691 3.846109 3.391775 2.154185 2.799492 15 H 2.123971 2.987179 3.483217 3.274916 4.251270 16 H 2.154167 3.391739 3.846065 3.317601 3.330774 17 H 2.156470 1.087249 2.164479 3.381117 3.891073 18 H 3.381124 2.164483 1.087247 2.156488 3.416120 19 C 3.780918 4.627406 4.627332 3.780672 2.277900 20 O 3.837659 4.272145 3.874056 2.906689 1.398474 21 O 2.906965 3.874146 4.272081 3.837427 2.273167 22 H 4.778514 5.612120 5.612038 4.778255 3.037295 23 H 3.871615 4.851693 4.851645 3.871438 2.972482 6 7 8 9 10 6 C 0.000000 7 H 1.075422 0.000000 8 H 3.698496 4.450201 0.000000 9 H 2.237447 2.765890 2.515848 0.000000 10 H 2.626678 2.516014 4.872042 4.450459 0.000000 11 C 3.174027 4.038689 2.209848 3.466890 3.527665 12 H 4.251243 5.062685 2.582262 4.394805 4.218476 13 C 2.813320 3.466830 3.527668 4.038822 2.209851 14 H 3.330842 4.342488 2.486075 3.519252 4.193139 15 H 3.859381 4.394819 4.218561 5.062861 2.582290 16 H 2.799464 3.519081 4.193056 4.342498 2.486068 17 H 3.416305 3.100976 4.281449 4.063445 2.487076 18 H 3.891004 4.063269 2.487083 3.100940 4.281448 19 C 2.277882 3.214823 4.183080 3.214780 4.183359 20 O 2.273154 3.267518 3.038182 2.072309 4.524864 21 O 1.398449 2.072318 4.524620 3.267464 3.038509 22 H 3.037261 3.808178 5.068539 3.808099 5.068844 23 H 2.972475 3.949938 4.295779 3.949943 4.295980 11 12 13 14 15 11 C 0.000000 12 H 1.102421 0.000000 13 C 1.551915 2.181722 0.000000 14 H 1.100112 1.755088 2.200458 0.000000 15 H 2.181721 2.284000 1.102422 2.902587 0.000000 16 H 2.200464 2.902696 1.100114 2.340192 1.755085 17 H 4.001683 4.510324 3.484966 4.929758 3.827636 18 H 3.484944 3.827477 4.001714 4.297519 4.510505 19 C 3.369498 4.376117 3.369551 2.775358 4.376120 20 O 2.981478 3.975583 3.531353 2.430919 4.590824 21 O 3.531314 4.590825 2.981551 3.362904 3.975660 22 H 4.443199 5.428174 4.443253 3.763328 5.428173 23 H 3.047321 3.900052 3.047353 2.301711 3.899996 16 17 18 19 20 16 H 0.000000 17 H 4.297489 0.000000 18 H 4.929708 2.492843 0.000000 19 C 2.775350 5.484979 5.484871 0.000000 20 O 3.362880 5.157996 4.566384 1.432509 0.000000 21 O 2.430884 4.566513 5.157902 1.432519 2.307400 22 H 3.763321 6.402325 6.402202 1.098393 2.072048 23 H 2.301722 5.800329 5.800256 1.096817 2.070562 21 22 23 21 O 0.000000 22 H 2.072050 0.000000 23 H 2.070561 1.826949 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 1.142237 -1.360215 0.090640 2 6 0 2.068080 -0.702400 -0.708353 3 6 0 2.067943 0.702771 -0.708200 4 6 0 1.141903 1.360203 0.090906 5 6 0 -0.698367 0.696062 -0.993845 6 6 0 -0.698376 -0.695791 -0.994088 7 1 0 -0.439221 -1.382709 -1.779910 8 1 0 1.004389 2.436023 -0.008593 9 1 0 -0.439436 1.383181 -1.779576 10 1 0 1.004851 -2.436019 -0.009171 11 6 0 0.735996 0.775764 1.424910 12 1 0 1.449899 1.141755 2.181035 13 6 0 0.736083 -0.776151 1.424721 14 1 0 -0.245436 1.169807 1.727841 15 1 0 1.449906 -1.142245 2.180875 16 1 0 -0.245351 -1.170385 1.727406 17 1 0 2.641661 -1.246094 -1.455020 18 1 0 2.641423 1.246748 -1.454735 19 6 0 -2.373359 -0.000125 0.384035 20 8 0 -1.744185 1.153678 -0.186019 21 8 0 -1.744120 -1.153722 -0.186389 22 1 0 -3.438558 -0.000116 0.116044 23 1 0 -2.210522 -0.000301 1.468698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063298 1.0592256 0.9899751 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 656.3013511082 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000009 -0.006236 0.000006 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486813160 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008650081 -0.000587384 -0.003670983 2 6 -0.008259682 -0.006050709 0.001194297 3 6 -0.008262960 0.006047202 0.001195029 4 6 0.008645721 0.000585974 -0.003670750 5 6 -0.000815984 -0.009558241 0.009120493 6 6 -0.000819612 0.009561636 0.009121686 7 1 0.001636752 -0.002790822 -0.004255243 8 1 -0.002389558 -0.000226014 0.000483074 9 1 0.001634628 0.002790829 -0.004253441 10 1 -0.002390299 0.000227490 0.000483140 11 6 -0.000206758 -0.002876398 0.004858093 12 1 0.001507269 0.000582132 -0.001408715 13 6 -0.000205941 0.002878004 0.004856965 14 1 -0.003324901 -0.000540898 -0.001798816 15 1 0.001507215 -0.000582140 -0.001408103 16 1 -0.003325309 0.000539728 -0.001798318 17 1 0.000581756 0.000240203 -0.001145682 18 1 0.000581675 -0.000240258 -0.001146328 19 6 -0.007252369 -0.000001784 -0.007836169 20 8 0.004062910 0.005747835 -0.001400563 21 8 0.004063725 -0.005747576 -0.001398590 22 1 0.000424540 0.000000786 0.003741404 23 1 0.003957100 0.000000406 0.000137520 ------------------------------------------------------------------- Cartesian Forces: Max 0.009561636 RMS 0.004103465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005756903 RMS 0.001409248 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16922 0.18900 0.23091 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29836 0.30385 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38925 Eigenvalues --- 0.40713 0.40995 0.43290 Eigenvectors required to have negative eigenvalues: R9 R2 D58 D60 D64 1 0.55584 0.55571 -0.18265 0.18265 0.14313 D67 R12 D56 D54 D34 1 -0.14310 -0.13455 -0.11441 0.11440 -0.11014 RFO step: Lambda0=7.672081539D-04 Lambda=-3.69060132D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752900 RMS(Int)= 0.00035365 Iteration 2 RMS(Cart)= 0.00034748 RMS(Int)= 0.00016666 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62413 0.00576 0.00000 -0.00473 -0.00486 2.61927 R2 4.22807 0.00083 0.00000 0.12819 0.12833 4.35640 R3 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R4 2.85709 0.00125 0.00000 0.00509 0.00514 2.86223 R5 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R6 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R7 2.62416 0.00576 0.00000 -0.00476 -0.00489 2.61927 R8 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R9 4.22740 0.00084 0.00000 0.12855 0.12868 4.35608 R10 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R11 2.85711 0.00125 0.00000 0.00508 0.00512 2.86224 R12 2.63022 0.00241 0.00000 -0.00818 -0.00776 2.62246 R13 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R14 2.64273 -0.00220 0.00000 -0.01147 -0.01147 2.63126 R15 2.03225 0.00090 0.00000 0.00292 0.00292 2.03517 R16 2.64269 -0.00220 0.00000 -0.01144 -0.01144 2.63125 R17 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R18 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R19 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R20 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R21 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R22 4.34960 0.00153 0.00000 0.07387 0.07387 4.42347 R23 4.34962 0.00153 0.00000 0.07382 0.07382 4.42344 R24 2.70705 -0.00402 0.00000 -0.01495 -0.01507 2.69199 R25 2.70707 -0.00402 0.00000 -0.01496 -0.01508 2.69199 R26 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R27 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 A1 1.70002 0.00292 0.00000 0.02264 0.02251 1.72253 A2 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A3 2.09881 -0.00030 0.00000 0.00093 0.00116 2.09997 A4 1.71644 0.00018 0.00000 0.01636 0.01659 1.73303 A5 1.66301 -0.00130 0.00000 -0.02531 -0.02528 1.63773 A6 2.01370 0.00020 0.00000 0.00481 0.00491 2.01861 A7 2.06416 -0.00015 0.00000 0.00345 0.00333 2.06748 A8 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A9 2.09462 0.00001 0.00000 -0.00353 -0.00381 2.09080 A10 2.06413 -0.00015 0.00000 0.00347 0.00335 2.06747 A11 2.09463 0.00001 0.00000 -0.00354 -0.00382 2.09080 A12 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A13 1.70015 0.00292 0.00000 0.02257 0.02244 1.72259 A14 2.09356 -0.00069 0.00000 -0.01168 -0.01210 2.08146 A15 2.09875 -0.00030 0.00000 0.00095 0.00119 2.09994 A16 1.71640 0.00018 0.00000 0.01634 0.01657 1.73297 A17 1.66316 -0.00130 0.00000 -0.02538 -0.02534 1.63782 A18 2.01367 0.00020 0.00000 0.00483 0.00493 2.01860 A19 1.87232 -0.00033 0.00000 -0.00656 -0.00654 1.86578 A20 1.53732 0.00144 0.00000 0.00826 0.00777 1.54509 A21 1.81104 0.00234 0.00000 0.03135 0.03127 1.84231 A22 2.26373 -0.00235 0.00000 -0.03650 -0.03632 2.22741 A23 1.90426 -0.00096 0.00000 -0.00062 -0.00086 1.90341 A24 1.97471 0.00161 0.00000 0.02149 0.02101 1.99573 A25 1.87221 -0.00033 0.00000 -0.00650 -0.00648 1.86573 A26 1.53712 0.00144 0.00000 0.00839 0.00790 1.54502 A27 1.81102 0.00234 0.00000 0.03138 0.03130 1.84232 A28 2.26382 -0.00235 0.00000 -0.03656 -0.03638 2.22744 A29 1.90430 -0.00096 0.00000 -0.00064 -0.00089 1.90342 A30 1.97477 0.00161 0.00000 0.02147 0.02098 1.99575 A31 1.87861 0.00009 0.00000 -0.00033 -0.00036 1.87825 A32 1.96756 -0.00039 0.00000 -0.00012 -0.00031 1.96725 A33 1.92198 -0.00001 0.00000 -0.00741 -0.00716 1.91482 A34 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90709 A35 1.84413 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A36 1.93721 0.00030 0.00000 0.01025 0.01011 1.94732 A37 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A38 1.87863 0.00009 0.00000 -0.00033 -0.00036 1.87827 A39 1.92197 -0.00001 0.00000 -0.00741 -0.00716 1.91480 A40 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90709 A41 1.93721 0.00030 0.00000 0.01025 0.01012 1.94733 A42 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A43 2.15143 0.00000 0.00000 0.00511 0.00493 2.15637 A44 2.15146 0.00000 0.00000 0.00511 0.00494 2.15640 A45 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A46 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A47 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A48 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A49 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91640 A50 1.96628 -0.00221 0.00000 -0.04333 -0.04329 1.92299 A51 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86684 A52 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86683 A53 1.06655 -0.00019 0.00000 -0.00782 -0.00790 1.05865 A54 1.81111 -0.00015 0.00000 -0.00276 -0.00276 1.80835 A55 1.81109 -0.00015 0.00000 -0.00277 -0.00277 1.80832 D1 1.14844 -0.00144 0.00000 -0.00813 -0.00825 1.14019 D2 -1.78801 -0.00026 0.00000 0.02887 0.02885 -1.75916 D3 2.96551 0.00042 0.00000 0.02223 0.02194 2.98745 D4 0.02906 0.00160 0.00000 0.05923 0.05904 0.08810 D5 -0.60668 -0.00163 0.00000 0.00759 0.00747 -0.59921 D6 2.74006 -0.00045 0.00000 0.04459 0.04457 2.78463 D7 -0.99971 0.00104 0.00000 0.01176 0.01162 -0.98809 D8 1.29049 -0.00100 0.00000 -0.02568 -0.02573 1.26477 D9 -3.01400 0.00118 0.00000 0.00076 0.00084 -3.01316 D10 -3.12668 0.00097 0.00000 0.01418 0.01385 -3.11283 D11 -0.83648 -0.00107 0.00000 -0.02325 -0.02349 -0.85997 D12 1.14221 0.00111 0.00000 0.00318 0.00308 1.14529 D13 1.12056 0.00101 0.00000 0.01168 0.01144 1.13200 D14 -2.87243 -0.00103 0.00000 -0.02576 -0.02590 -2.89833 D15 -0.89374 0.00115 0.00000 0.00068 0.00066 -0.89308 D16 0.57568 0.00147 0.00000 -0.00834 -0.00822 0.56746 D17 -1.53143 0.00147 0.00000 -0.00513 -0.00508 -1.53651 D18 2.74957 0.00157 0.00000 -0.00065 -0.00066 2.74891 D19 -1.20030 -0.00110 0.00000 -0.01963 -0.01941 -1.21971 D20 2.97578 -0.00111 0.00000 -0.01643 -0.01628 2.95949 D21 0.97359 -0.00100 0.00000 -0.01194 -0.01186 0.96173 D22 -2.97774 -0.00069 0.00000 -0.02619 -0.02618 -3.00392 D23 1.19834 -0.00070 0.00000 -0.02299 -0.02305 1.17529 D24 -0.80385 -0.00059 0.00000 -0.01850 -0.01863 -0.82248 D25 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D26 -2.93784 0.00118 0.00000 0.03715 0.03731 -2.90053 D27 2.93777 -0.00118 0.00000 -0.03709 -0.03725 2.90052 D28 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 D29 -1.14854 0.00144 0.00000 0.00817 0.00828 -1.14026 D30 -2.96564 -0.00042 0.00000 -0.02213 -0.02185 -2.98748 D31 0.60683 0.00163 0.00000 -0.00767 -0.00755 0.59927 D32 1.78787 0.00026 0.00000 -0.02882 -0.02881 1.75907 D33 -0.02923 -0.00160 0.00000 -0.05911 -0.05893 -0.08816 D34 -2.73995 0.00045 0.00000 -0.04466 -0.04464 -2.78459 D35 0.99972 -0.00104 0.00000 -0.01175 -0.01161 0.98811 D36 -1.29048 0.00100 0.00000 0.02569 0.02573 -1.26474 D37 3.01403 -0.00118 0.00000 -0.00075 -0.00084 3.01319 D38 3.12670 -0.00097 0.00000 -0.01418 -0.01385 3.11285 D39 0.83649 0.00107 0.00000 0.02326 0.02350 0.85999 D40 -1.14219 -0.00111 0.00000 -0.00318 -0.00307 -1.14526 D41 -1.12054 -0.00101 0.00000 -0.01167 -0.01143 -1.13197 D42 2.87244 0.00103 0.00000 0.02577 0.02591 2.89835 D43 0.89376 -0.00115 0.00000 -0.00067 -0.00066 0.89310 D44 1.53117 -0.00147 0.00000 0.00522 0.00518 1.53635 D45 -0.57592 -0.00147 0.00000 0.00843 0.00831 -0.56762 D46 -2.74982 -0.00157 0.00000 0.00074 0.00075 -2.74906 D47 -2.97580 0.00111 0.00000 0.01640 0.01626 -2.95954 D48 1.20029 0.00110 0.00000 0.01961 0.01939 1.21968 D49 -0.97360 0.00100 0.00000 0.01191 0.01183 -0.96177 D50 -1.19833 0.00070 0.00000 0.02291 0.02297 -1.17536 D51 2.97776 0.00069 0.00000 0.02612 0.02610 3.00386 D52 0.80386 0.00059 0.00000 0.01842 0.01855 0.82241 D53 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D54 -1.78477 -0.00053 0.00000 0.01250 0.01246 -1.77231 D55 1.95130 0.00209 0.00000 0.03283 0.03265 1.98395 D56 1.78509 0.00053 0.00000 -0.01273 -0.01269 1.77240 D57 0.00032 0.00000 0.00000 -0.00022 -0.00022 0.00010 D58 -2.54679 0.00262 0.00000 0.02011 0.01997 -2.52682 D59 -1.95135 -0.00209 0.00000 -0.03279 -0.03261 -1.98397 D60 2.54706 -0.00262 0.00000 -0.02029 -0.02014 2.52692 D61 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00001 D62 -1.94277 0.00021 0.00000 0.01921 0.01914 -1.92364 D63 0.04877 0.00057 0.00000 0.02680 0.02682 0.07559 D64 2.70234 -0.00289 0.00000 -0.00990 -0.01041 2.69192 D65 1.94275 -0.00021 0.00000 -0.01921 -0.01914 1.92361 D66 -0.04868 -0.00057 0.00000 -0.02687 -0.02689 -0.07557 D67 -2.70257 0.00289 0.00000 0.01005 0.01057 -2.69200 D68 0.00014 0.00000 0.00000 -0.00005 -0.00005 0.00009 D69 2.08964 -0.00004 0.00000 -0.00213 -0.00218 2.08746 D70 -2.16537 0.00007 0.00000 0.00195 0.00187 -2.16351 D71 -2.08934 0.00004 0.00000 0.00203 0.00208 -2.08726 D72 0.00016 0.00000 0.00000 -0.00005 -0.00005 0.00011 D73 2.02833 0.00011 0.00000 0.00404 0.00399 2.03233 D74 2.16566 -0.00007 0.00000 -0.00205 -0.00196 2.16371 D75 -2.02802 -0.00011 0.00000 -0.00413 -0.00409 -2.03210 D76 0.00015 0.00000 0.00000 -0.00004 -0.00004 0.00011 D77 1.74707 0.00017 0.00000 0.02738 0.02741 1.77448 D78 -2.51215 0.00020 0.00000 0.02315 0.02326 -2.48889 D79 -0.44419 0.00046 0.00000 0.02554 0.02577 -0.41842 D80 -1.74730 -0.00017 0.00000 -0.02730 -0.02733 -1.77463 D81 0.44394 -0.00046 0.00000 -0.02546 -0.02569 0.41825 D82 2.51190 -0.00020 0.00000 -0.02307 -0.02318 2.48872 D83 0.48456 -0.00060 0.00000 -0.03152 -0.03151 0.45305 D84 -1.23139 -0.00048 0.00000 -0.02845 -0.02845 -1.25984 D85 -0.48445 0.00060 0.00000 0.03148 0.03147 -0.45298 D86 1.23153 0.00048 0.00000 0.02843 0.02843 1.25996 D87 -0.07773 -0.00102 0.00000 -0.04304 -0.04321 -0.12094 D88 -2.14130 -0.00278 0.00000 -0.06250 -0.06256 -2.20386 D89 1.98513 -0.00028 0.00000 -0.02237 -0.02239 1.96274 D90 0.07770 0.00102 0.00000 0.04306 0.04323 0.12093 D91 2.14127 0.00278 0.00000 0.06252 0.06259 2.20386 D92 -1.98517 0.00028 0.00000 0.02240 0.02242 -1.96275 D93 -0.47024 -0.00106 0.00000 -0.01264 -0.01268 -0.48292 D94 -1.57190 -0.00082 0.00000 -0.00367 -0.00364 -1.57555 D95 1.57192 0.00082 0.00000 0.00366 0.00364 1.57555 D96 0.47025 0.00106 0.00000 0.01263 0.01267 0.48293 D97 -2.59076 -0.00012 0.00000 -0.00448 -0.00451 -2.59528 D98 2.59076 0.00012 0.00000 0.00449 0.00452 2.59528 Item Value Threshold Converged? Maximum Force 0.005757 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117878 0.001800 NO RMS Displacement 0.027487 0.001200 NO Predicted change in Energy=-1.624675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170144 1.363969 0.114848 2 6 0 -2.111652 0.703293 -0.658603 3 6 0 -2.111518 -0.703761 -0.658410 4 6 0 -1.169864 -1.364030 0.115214 5 6 0 0.731449 -0.693988 -1.002695 6 6 0 0.731392 0.693760 -1.002926 7 1 0 0.454985 1.351063 -1.810022 8 1 0 -1.061272 -2.443045 0.015748 9 1 0 0.455172 -1.351558 -1.809620 10 1 0 -1.061747 2.442974 0.015060 11 6 0 -0.721138 -0.778930 1.438244 12 1 0 -1.410729 -1.141472 2.213166 13 6 0 -0.721231 0.779324 1.438011 14 1 0 0.261982 -1.181690 1.705973 15 1 0 -1.410778 1.142015 2.212904 16 1 0 0.261868 1.182288 1.705512 17 1 0 -2.677217 1.243875 -1.415052 18 1 0 -2.676971 -1.244658 -1.414717 19 6 0 2.415283 0.000184 0.342018 20 8 0 1.797877 -1.148454 -0.231347 21 8 0 1.797766 1.148580 -0.231723 22 1 0 3.488933 0.000200 0.109404 23 1 0 2.263362 0.000356 1.429236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386058 0.000000 3 C 2.399921 1.407054 0.000000 4 C 2.727999 2.399914 1.386060 0.000000 5 C 3.016645 3.186537 2.863755 2.305140 0.000000 6 C 2.305307 2.863835 3.186517 3.016539 1.387747 7 H 2.519193 2.886693 3.483597 3.703836 2.215952 8 H 3.809860 3.384892 2.140705 1.089018 2.703753 9 H 3.703959 3.483653 2.886663 2.519103 1.076966 10 H 1.089018 2.140704 3.384896 3.809856 3.753919 11 C 2.558320 2.920151 2.516896 1.514630 2.841726 12 H 3.276897 3.484467 2.988084 2.123429 3.889850 13 C 1.514627 2.516912 2.920175 2.558326 3.199684 14 H 3.326116 3.844284 3.384114 2.148009 2.791977 15 H 2.123443 2.988186 3.484590 3.276981 4.277864 16 H 2.147994 3.384092 3.844252 3.326055 3.327958 17 H 2.150880 1.088259 2.164673 3.378609 3.942633 18 H 3.378614 2.164673 1.088258 2.150886 3.477114 19 C 3.842760 4.689216 4.689171 3.842629 2.263940 20 O 3.904007 4.346945 3.957715 2.995674 1.392403 21 O 2.995829 3.957784 4.346922 3.903895 2.264174 22 H 4.854575 5.696554 5.696504 4.854436 3.053257 23 H 3.921227 4.898361 4.898329 3.921128 2.956884 6 7 8 9 10 6 C 0.000000 7 H 1.076965 0.000000 8 H 3.753783 4.475235 0.000000 9 H 2.215937 2.702621 2.612071 0.000000 10 H 2.703959 2.612215 4.886019 4.475374 0.000000 11 C 3.199683 4.058493 2.215505 3.501461 3.538663 12 H 4.277851 5.087206 2.577763 4.439429 4.219208 13 C 2.841762 3.501441 3.538661 4.058533 2.215507 14 H 3.328031 4.337546 2.489755 3.524992 4.213031 15 H 3.889908 4.439449 4.219278 5.087276 2.577758 16 H 2.791907 3.524877 4.212961 4.337498 2.489762 17 H 3.477225 3.158826 4.272218 4.087030 2.468361 18 H 3.942584 4.086952 2.468369 3.158748 4.272217 19 C 2.263937 3.209193 4.261720 3.209173 4.261908 20 O 2.264172 3.247023 3.148294 2.082080 4.597447 21 O 1.392397 2.082087 4.597294 3.247000 3.148519 22 H 3.053250 3.835866 5.165519 3.835833 5.165727 23 H 2.956882 3.948092 4.361347 3.948090 4.361494 11 12 13 14 15 11 C 0.000000 12 H 1.098853 0.000000 13 C 1.558254 2.183055 0.000000 14 H 1.095637 1.748378 2.209997 0.000000 15 H 2.183055 2.283487 1.098853 2.907698 0.000000 16 H 2.210002 2.907775 1.095637 2.363978 1.748375 17 H 4.007403 4.523035 3.490224 4.925754 3.843997 18 H 3.490210 3.843898 4.007428 4.287204 4.523172 19 C 3.412605 4.409416 3.412621 2.809609 4.409392 20 O 3.044589 4.033714 3.584549 2.472506 4.638542 21 O 3.584545 4.638562 3.044619 3.397566 4.033732 22 H 4.483030 5.453065 4.483047 3.789341 5.453038 23 H 3.084577 3.926483 3.084585 2.340799 3.926427 16 17 18 19 20 16 H 0.000000 17 H 4.287183 0.000000 18 H 4.925715 2.488533 0.000000 19 C 2.809570 5.528799 5.528725 0.000000 20 O 3.397514 5.210649 4.629674 1.424537 0.000000 21 O 2.472447 4.629776 5.210598 1.424542 2.297034 22 H 3.789306 6.472411 6.472325 1.098560 2.072483 23 H 2.340784 5.834864 5.834811 1.097781 2.072191 21 22 23 21 O 0.000000 22 H 2.072484 0.000000 23 H 2.072193 1.801105 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 1.183624 -1.364003 0.082497 2 6 0 2.103629 -0.703428 -0.716495 3 6 0 2.103552 0.703627 -0.716414 4 6 0 1.183456 1.363996 0.082646 5 6 0 -0.747775 0.693938 -0.982736 6 6 0 -0.747776 -0.693809 -0.982854 7 1 0 -0.493594 -1.351189 -1.797161 8 1 0 1.072222 2.443008 -0.013898 9 1 0 -0.493668 1.351432 -1.796976 10 1 0 1.072495 -2.443012 -0.014198 11 6 0 0.771098 0.779021 1.417513 12 1 0 1.481659 1.141599 2.173236 13 6 0 0.771126 -0.779233 1.417406 14 1 0 -0.204309 1.181842 1.712024 15 1 0 1.481615 -1.141888 2.173160 16 1 0 -0.204297 -1.182136 1.711754 17 1 0 2.648252 -1.244093 -1.488100 18 1 0 2.648108 1.244440 -1.487963 19 6 0 -2.394189 -0.000058 0.407629 20 8 0 -1.792669 1.148509 -0.182518 21 8 0 -1.792654 -1.148524 -0.182708 22 1 0 -3.473805 -0.000049 0.204497 23 1 0 -2.212560 -0.000147 1.490281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097662 1.0247948 0.9593797 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 652.1169610101 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000033 -0.005304 0.000011 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546710 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000989854 0.000057340 -0.000513072 2 6 -0.001319391 -0.000251226 -0.000000853 3 6 -0.001321586 0.000251617 -0.000002713 4 6 0.000990734 -0.000059391 -0.000511997 5 6 -0.000534017 -0.001379793 0.001108094 6 6 -0.000533427 0.001380804 0.001107646 7 1 0.000290877 -0.000356994 -0.000552135 8 1 -0.000296902 -0.000081926 0.000328888 9 1 0.000290129 0.000356798 -0.000552794 10 1 -0.000296169 0.000081793 0.000328484 11 6 -0.000470406 0.000036339 0.000448566 12 1 0.000005093 0.000012782 0.000041956 13 6 -0.000470446 -0.000035665 0.000447384 14 1 -0.000232759 -0.000223566 -0.000409950 15 1 0.000004628 -0.000012586 0.000041687 16 1 -0.000232388 0.000223056 -0.000409067 17 1 -0.000001713 -0.000008955 -0.000053547 18 1 -0.000001875 0.000008965 -0.000053395 19 6 0.000132000 0.000000125 -0.000640914 20 8 0.001352386 0.000041572 -0.000356639 21 8 0.001351217 -0.000041494 -0.000356212 22 1 0.000049566 0.000000173 0.000215505 23 1 0.000254595 0.000000232 0.000345081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380804 RMS 0.000543132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013427 RMS 0.000248957 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 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06221 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23044 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28250 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40705 0.40978 0.43200 Eigenvectors required to have negative eigenvalues: R9 R2 D60 D58 D67 1 -0.55812 -0.55804 -0.17999 0.17997 0.14544 D64 R12 D54 D56 D5 1 -0.14543 0.13255 -0.11203 0.11201 -0.10535 RFO step: Lambda0=3.120516776D-06 Lambda=-2.23845623D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857002 RMS(Int)= 0.00007660 Iteration 2 RMS(Cart)= 0.00006856 RMS(Int)= 0.00004349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R2 4.35640 0.00064 0.00000 0.02321 0.02324 4.37963 R3 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R4 2.86223 0.00009 0.00000 0.00075 0.00071 2.86294 R5 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R6 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R7 2.61927 0.00101 0.00000 0.00045 0.00045 2.61973 R8 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R9 4.35608 0.00064 0.00000 0.02364 0.02366 4.37975 R10 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R11 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R12 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R13 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R14 2.63126 0.00053 0.00000 0.00102 0.00108 2.63234 R15 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R16 2.63125 0.00053 0.00000 0.00105 0.00111 2.63236 R17 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R18 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R19 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R20 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R21 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R22 4.42347 0.00052 0.00000 -0.00013 -0.00015 4.42332 R23 4.42344 0.00052 0.00000 -0.00008 -0.00010 4.42334 R24 2.69199 -0.00013 0.00000 0.00080 0.00077 2.69275 R25 2.69199 -0.00013 0.00000 0.00079 0.00075 2.69275 R26 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R27 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 A1 1.72253 0.00058 0.00000 0.00443 0.00445 1.72698 A2 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08076 A3 2.09997 -0.00011 0.00000 -0.00063 -0.00064 2.09933 A4 1.73303 0.00002 0.00000 0.00628 0.00628 1.73930 A5 1.63773 -0.00025 0.00000 -0.00356 -0.00358 1.63415 A6 2.01861 0.00000 0.00000 -0.00184 -0.00183 2.01679 A7 2.06748 -0.00010 0.00000 0.00025 0.00025 2.06773 A8 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A9 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A10 2.06747 -0.00010 0.00000 0.00028 0.00027 2.06774 A11 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A12 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A13 1.72259 0.00058 0.00000 0.00434 0.00436 1.72695 A14 2.08146 -0.00005 0.00000 -0.00066 -0.00069 2.08076 A15 2.09994 -0.00011 0.00000 -0.00059 -0.00059 2.09935 A16 1.73297 0.00002 0.00000 0.00631 0.00630 1.73927 A17 1.63782 -0.00025 0.00000 -0.00366 -0.00368 1.63414 A18 2.01860 0.00000 0.00000 -0.00182 -0.00181 2.01680 A19 1.86578 -0.00010 0.00000 -0.00148 -0.00149 1.86429 A20 1.54509 0.00016 0.00000 -0.00008 -0.00012 1.54496 A21 1.84231 0.00054 0.00000 0.01947 0.01951 1.86182 A22 2.22741 -0.00024 0.00000 -0.00792 -0.00791 2.21950 A23 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90251 A24 1.99573 0.00010 0.00000 -0.00077 -0.00083 1.99489 A25 1.86573 -0.00010 0.00000 -0.00141 -0.00141 1.86432 A26 1.54502 0.00016 0.00000 0.00004 0.00001 1.54503 A27 1.84232 0.00054 0.00000 0.01948 0.01952 1.86184 A28 2.22744 -0.00024 0.00000 -0.00798 -0.00798 2.21947 A29 1.90342 -0.00017 0.00000 -0.00082 -0.00093 1.90249 A30 1.99575 0.00010 0.00000 -0.00081 -0.00087 1.99487 A31 1.87825 -0.00003 0.00000 0.00160 0.00162 1.87986 A32 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A33 1.91482 0.00000 0.00000 -0.00493 -0.00495 1.90987 A34 1.90709 0.00000 0.00000 0.00004 0.00002 1.90712 A35 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A36 1.94732 -0.00006 0.00000 0.00253 0.00254 1.94986 A37 1.96725 0.00007 0.00000 0.00050 0.00051 1.96775 A38 1.87827 -0.00003 0.00000 0.00157 0.00159 1.87986 A39 1.91480 0.00000 0.00000 -0.00491 -0.00494 1.90986 A40 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A41 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A42 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A43 2.15637 0.00021 0.00000 -0.00156 -0.00159 2.15478 A44 2.15640 0.00021 0.00000 -0.00161 -0.00163 2.15477 A45 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A46 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A47 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A48 1.91597 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A49 1.91640 -0.00023 0.00000 0.00260 0.00271 1.91911 A50 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A51 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A52 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86547 A53 1.05865 -0.00018 0.00000 0.00263 0.00262 1.06128 A54 1.80835 0.00013 0.00000 0.01429 0.01425 1.82261 A55 1.80832 0.00013 0.00000 0.01432 0.01428 1.82261 D1 1.14019 -0.00022 0.00000 -0.00126 -0.00127 1.13892 D2 -1.75916 -0.00012 0.00000 0.00017 0.00017 -1.75899 D3 2.98745 0.00015 0.00000 0.00877 0.00877 2.99622 D4 0.08810 0.00025 0.00000 0.01021 0.01020 0.09831 D5 -0.59921 -0.00025 0.00000 0.00038 0.00038 -0.59882 D6 2.78463 -0.00015 0.00000 0.00181 0.00182 2.78645 D7 -0.98809 0.00011 0.00000 0.00177 0.00177 -0.98632 D8 1.26477 -0.00010 0.00000 -0.00702 -0.00703 1.25774 D9 -3.01316 0.00010 0.00000 -0.00589 -0.00587 -3.01904 D10 -3.11283 -0.00001 0.00000 -0.00057 -0.00059 -3.11341 D11 -0.85997 -0.00022 0.00000 -0.00936 -0.00938 -0.86935 D12 1.14529 -0.00002 0.00000 -0.00823 -0.00823 1.13706 D13 1.13200 0.00004 0.00000 0.00110 0.00109 1.13308 D14 -2.89833 -0.00017 0.00000 -0.00769 -0.00771 -2.90604 D15 -0.89308 0.00003 0.00000 -0.00656 -0.00656 -0.89963 D16 0.56746 0.00029 0.00000 -0.00027 -0.00027 0.56719 D17 -1.53651 0.00027 0.00000 -0.00169 -0.00169 -1.53820 D18 2.74891 0.00025 0.00000 -0.00035 -0.00036 2.74855 D19 -1.21971 -0.00022 0.00000 -0.00317 -0.00318 -1.22289 D20 2.95949 -0.00023 0.00000 -0.00458 -0.00459 2.95490 D21 0.96173 -0.00025 0.00000 -0.00325 -0.00326 0.95846 D22 -3.00392 -0.00011 0.00000 -0.00810 -0.00810 -3.01202 D23 1.17529 -0.00012 0.00000 -0.00952 -0.00952 1.16577 D24 -0.82248 -0.00014 0.00000 -0.00818 -0.00819 -0.83066 D25 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D26 -2.90053 0.00009 0.00000 0.00132 0.00132 -2.89921 D27 2.90052 -0.00009 0.00000 -0.00128 -0.00128 2.89924 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D29 -1.14026 0.00022 0.00000 0.00131 0.00131 -1.13894 D30 -2.98748 -0.00015 0.00000 -0.00871 -0.00870 -2.99619 D31 0.59927 0.00025 0.00000 -0.00050 -0.00051 0.59877 D32 1.75907 0.00012 0.00000 -0.00008 -0.00007 1.75899 D33 -0.08816 -0.00025 0.00000 -0.01009 -0.01009 -0.09825 D34 -2.78459 0.00015 0.00000 -0.00188 -0.00189 -2.78648 D35 0.98811 -0.00011 0.00000 -0.00179 -0.00179 0.98633 D36 -1.26474 0.00010 0.00000 0.00700 0.00701 -1.25774 D37 3.01319 -0.00010 0.00000 0.00587 0.00585 3.01904 D38 3.11285 0.00001 0.00000 0.00054 0.00056 3.11341 D39 0.85999 0.00022 0.00000 0.00933 0.00936 0.86935 D40 -1.14526 0.00002 0.00000 0.00819 0.00820 -1.13706 D41 -1.13197 -0.00004 0.00000 -0.00112 -0.00111 -1.13308 D42 2.89835 0.00017 0.00000 0.00767 0.00768 2.90604 D43 0.89310 -0.00003 0.00000 0.00653 0.00653 0.89963 D44 1.53635 -0.00027 0.00000 0.00190 0.00190 1.53825 D45 -0.56762 -0.00029 0.00000 0.00047 0.00047 -0.56714 D46 -2.74906 -0.00025 0.00000 0.00055 0.00056 -2.74850 D47 -2.95954 0.00023 0.00000 0.00464 0.00465 -2.95489 D48 1.21968 0.00022 0.00000 0.00321 0.00322 1.22290 D49 -0.96177 0.00025 0.00000 0.00329 0.00331 -0.95846 D50 -1.17536 0.00012 0.00000 0.00955 0.00955 -1.16581 D51 3.00386 0.00011 0.00000 0.00812 0.00812 3.01198 D52 0.82241 0.00014 0.00000 0.00821 0.00821 0.83063 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.77231 -0.00001 0.00000 0.00486 0.00488 -1.76743 D55 1.98395 0.00049 0.00000 0.02155 0.02156 2.00551 D56 1.77240 0.00001 0.00000 -0.00507 -0.00508 1.76732 D57 0.00010 0.00000 0.00000 -0.00021 -0.00021 -0.00010 D58 -2.52682 0.00050 0.00000 0.01648 0.01648 -2.51035 D59 -1.98397 -0.00049 0.00000 -0.02151 -0.02152 -2.00549 D60 2.52692 -0.00050 0.00000 -0.01665 -0.01665 2.51027 D61 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D62 -1.92364 0.00006 0.00000 0.01619 0.01614 -1.90750 D63 0.07559 0.00013 0.00000 0.02398 0.02399 0.09958 D64 2.69192 -0.00041 0.00000 0.00715 0.00712 2.69904 D65 1.92361 -0.00006 0.00000 -0.01617 -0.01612 1.90750 D66 -0.07557 -0.00013 0.00000 -0.02405 -0.02405 -0.09962 D67 -2.69200 0.00041 0.00000 -0.00700 -0.00696 -2.69896 D68 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00002 D69 2.08746 0.00000 0.00000 0.00222 0.00223 2.08970 D70 -2.16351 0.00000 0.00000 0.00407 0.00409 -2.15941 D71 -2.08726 0.00000 0.00000 -0.00247 -0.00248 -2.08975 D72 0.00011 0.00000 0.00000 -0.00014 -0.00014 -0.00003 D73 2.03233 0.00000 0.00000 0.00171 0.00172 2.03405 D74 2.16371 0.00000 0.00000 -0.00431 -0.00434 2.15937 D75 -2.03210 0.00000 0.00000 -0.00198 -0.00199 -2.03409 D76 0.00011 0.00000 0.00000 -0.00013 -0.00013 -0.00002 D77 1.77448 0.00015 0.00000 0.00498 0.00494 1.77942 D78 -2.48889 0.00013 0.00000 0.00461 0.00459 -2.48430 D79 -0.41842 0.00011 0.00000 0.00617 0.00614 -0.41227 D80 -1.77463 -0.00015 0.00000 -0.00480 -0.00476 -1.77939 D81 0.41825 -0.00011 0.00000 -0.00598 -0.00595 0.41230 D82 2.48872 -0.00013 0.00000 -0.00441 -0.00439 2.48433 D83 0.45305 -0.00014 0.00000 -0.00680 -0.00678 0.44627 D84 -1.25984 -0.00019 0.00000 -0.01621 -0.01622 -1.27606 D85 -0.45298 0.00014 0.00000 0.00672 0.00669 -0.44629 D86 1.25996 0.00019 0.00000 0.01608 0.01609 1.27605 D87 -0.12094 -0.00025 0.00000 -0.03842 -0.03844 -0.15938 D88 -2.20386 -0.00038 0.00000 -0.03707 -0.03701 -2.24088 D89 1.96274 -0.00043 0.00000 -0.03482 -0.03478 1.92796 D90 0.12093 0.00025 0.00000 0.03845 0.03847 0.15940 D91 2.20386 0.00038 0.00000 0.03709 0.03703 2.24089 D92 -1.96275 0.00043 0.00000 0.03485 0.03481 -1.92794 D93 -0.48292 -0.00017 0.00000 0.00293 0.00307 -0.47985 D94 -1.57555 -0.00002 0.00000 -0.00402 -0.00402 -1.57956 D95 1.57555 0.00002 0.00000 0.00401 0.00401 1.57956 D96 0.48293 0.00017 0.00000 -0.00294 -0.00308 0.47985 D97 -2.59528 -0.00007 0.00000 0.00348 0.00355 -2.59173 D98 2.59528 0.00007 0.00000 -0.00347 -0.00354 2.59174 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043372 0.001800 NO RMS Displacement 0.008556 0.001200 NO Predicted change in Energy=-1.122262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176719 1.364877 0.116284 2 6 0 -2.119097 0.703796 -0.656205 3 6 0 -2.119003 -0.704256 -0.655990 4 6 0 -1.176570 -1.364987 0.116720 5 6 0 0.739973 -0.694509 -1.000814 6 6 0 0.739864 0.694323 -1.001012 7 1 0 0.460646 1.344996 -1.812911 8 1 0 -1.074517 -2.445156 0.022401 9 1 0 0.460780 -1.345483 -1.812476 10 1 0 -1.074832 2.445035 0.021660 11 6 0 -0.726336 -0.779036 1.439284 12 1 0 -1.413242 -1.141624 2.216660 13 6 0 -0.726438 0.779389 1.439043 14 1 0 0.257101 -1.184324 1.701454 15 1 0 -1.413412 1.142130 2.216287 16 1 0 0.256940 1.184886 1.701107 17 1 0 -2.684671 1.243804 -1.413134 18 1 0 -2.684500 -1.244569 -1.412759 19 6 0 2.426975 0.000215 0.339013 20 8 0 1.820829 -1.147957 -0.248143 21 8 0 1.820686 1.148131 -0.248489 22 1 0 3.504558 0.000247 0.127765 23 1 0 2.256792 0.000365 1.424478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386305 0.000000 3 C 2.401170 1.408052 0.000000 4 C 2.729864 2.401173 1.386299 0.000000 5 C 3.026993 3.201295 2.879712 2.317662 0.000000 6 C 2.317603 2.879694 3.201278 3.027012 1.388832 7 H 2.530446 2.898997 3.491775 3.707824 2.212940 8 H 3.812559 3.386377 2.140537 1.089071 2.721049 9 H 3.707772 3.491744 2.898950 2.530433 1.077270 10 H 1.089071 2.140538 3.386375 3.812566 3.767719 11 C 2.559206 2.920556 2.516999 1.515000 2.848032 12 H 3.278730 3.486711 2.990235 2.125006 3.897228 13 C 1.515005 2.516997 2.920548 2.559200 3.205563 14 H 3.326715 3.843159 3.381402 2.144629 2.788429 15 H 2.125006 2.990206 3.486685 3.278705 4.284862 16 H 2.144630 3.381408 3.843159 3.326723 3.326533 17 H 2.151208 1.088313 2.165222 3.379439 3.956671 18 H 3.379436 2.165221 1.088313 2.151200 3.492747 19 C 3.859860 4.706618 4.706615 3.859887 2.263571 20 O 3.928414 4.372473 3.985659 3.027313 1.392975 21 O 3.027289 3.985669 4.372476 3.928445 2.264786 22 H 4.876136 5.721459 5.721454 4.876161 3.065829 23 H 3.919473 4.896168 4.896164 3.919489 2.943745 6 7 8 9 10 6 C 0.000000 7 H 1.077273 0.000000 8 H 3.767716 4.482226 0.000000 9 H 2.212955 2.690479 2.633096 0.000000 10 H 2.721024 2.633141 4.890191 4.482208 0.000000 11 C 3.205554 4.061676 2.214666 3.507713 3.539172 12 H 4.284855 5.092365 2.574626 4.448309 4.218610 13 C 2.848007 3.507746 3.539170 4.061643 2.214662 14 H 3.326515 4.334704 2.486387 3.523516 4.215211 15 H 3.897196 4.448335 4.218602 5.092322 2.574604 16 H 2.788425 3.523557 4.215215 4.334695 2.486390 17 H 3.492737 3.172236 4.273380 4.093622 2.468435 18 H 3.956654 4.093644 2.468429 3.172184 4.273379 19 C 2.263581 3.210243 4.282584 3.210254 4.282583 20 O 2.264794 3.242439 3.184171 2.082279 4.622471 21 O 1.392986 2.082278 4.622477 3.242454 3.184175 22 H 3.065847 3.852269 5.192208 3.852286 5.192212 23 H 2.943748 3.938891 4.363945 3.938888 4.363947 11 12 13 14 15 11 C 0.000000 12 H 1.098919 0.000000 13 C 1.558425 2.183273 0.000000 14 H 1.095510 1.748516 2.211873 0.000000 15 H 2.183273 2.283753 1.098918 2.909992 0.000000 16 H 2.211871 2.909975 1.095508 2.369211 1.748518 17 H 4.007897 4.525726 3.490740 4.924479 3.846964 18 H 3.490742 3.846996 4.007891 4.284271 4.525701 19 C 3.429461 4.424548 3.429460 2.822717 4.424556 20 O 3.077590 4.066265 3.612454 2.499499 4.666714 21 O 3.612461 4.666715 3.077593 3.418688 4.066269 22 H 4.497537 5.463709 4.497538 3.798116 5.463721 23 H 3.083301 3.924391 3.083303 2.340720 3.924409 16 17 18 19 20 16 H 0.000000 17 H 4.284279 0.000000 18 H 4.924478 2.488372 0.000000 19 C 2.822729 5.544859 5.544851 0.000000 20 O 3.418696 5.232327 4.654423 1.424944 0.000000 21 O 2.499515 4.654438 5.232327 1.424941 2.296088 22 H 3.798131 6.498258 6.498248 1.098094 2.072348 23 H 2.340731 5.832344 5.832337 1.098725 2.075179 21 22 23 21 O 0.000000 22 H 2.072349 0.000000 23 H 2.075180 1.799551 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 1.194022 -1.364930 0.079491 2 6 0 2.110576 -0.704043 -0.723627 3 6 0 2.110576 0.704010 -0.723648 4 6 0 1.194056 1.364934 0.079468 5 6 0 -0.758178 0.694397 -0.974439 6 6 0 -0.758162 -0.694435 -0.974405 7 1 0 -0.505786 -1.345263 -1.794921 8 1 0 1.089029 2.445094 -0.011633 9 1 0 -0.505739 1.345216 -1.794939 10 1 0 1.089017 -2.445097 -0.011554 11 6 0 0.787442 0.779235 1.416198 12 1 0 1.499517 1.141907 2.170546 13 6 0 0.787439 -0.779190 1.416218 14 1 0 -0.186835 1.184634 1.710439 15 1 0 1.499533 -1.141847 2.170555 16 1 0 -0.186832 -1.184577 1.710489 17 1 0 2.650966 -1.244215 -1.498621 18 1 0 2.650962 1.244157 -1.498664 19 6 0 -2.400335 0.000012 0.420159 20 8 0 -1.813717 1.148045 -0.186772 21 8 0 -1.813728 -1.148043 -0.186733 22 1 0 -3.484272 0.000017 0.244396 23 1 0 -2.194614 0.000032 1.499453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093584 1.0139456 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 650.6373828287 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000045 -0.002110 0.000011 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665594 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000354298 -0.000046704 -0.000025303 2 6 0.000042058 0.000064264 0.000006976 3 6 0.000038456 -0.000063796 0.000006650 4 6 -0.000350599 0.000045178 -0.000026835 5 6 0.000279341 0.000243500 0.000053949 6 6 0.000285439 -0.000243648 0.000051759 7 1 -0.000052180 0.000006588 0.000046814 8 1 0.000033818 0.000005943 0.000011948 9 1 -0.000050335 -0.000006398 0.000045261 10 1 0.000035353 -0.000006181 0.000010808 11 6 0.000000444 0.000014333 0.000016237 12 1 -0.000023631 0.000003202 -0.000048391 13 6 0.000000407 -0.000014027 0.000014729 14 1 0.000009456 0.000089394 0.000076452 15 1 -0.000023648 -0.000003190 -0.000048241 16 1 0.000010110 -0.000089190 0.000077062 17 1 -0.000015771 0.000007347 0.000024553 18 1 -0.000015986 -0.000007207 0.000024777 19 6 0.000090393 0.000000122 -0.000598802 20 8 0.000163951 0.000157137 0.000209491 21 8 0.000162387 -0.000156847 0.000209994 22 1 -0.000070266 0.000000260 -0.000028756 23 1 -0.000194899 -0.000000078 -0.000111133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598802 RMS 0.000132503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321615 RMS 0.000061765 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29809 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36144 0.38802 0.38924 Eigenvalues --- 0.40703 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R9 R2 D58 D60 D64 1 -0.56346 -0.56324 0.17301 -0.17298 -0.14702 D67 R12 D56 D54 D31 1 0.14699 0.13292 0.11390 -0.11387 0.10521 RFO step: Lambda0=2.374398355D-06 Lambda=-7.93244666D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185879 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61974 -0.00006 0.00000 0.00041 0.00041 2.62014 R2 4.37963 0.00024 0.00000 -0.00211 -0.00211 4.37753 R3 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R4 2.86294 -0.00004 0.00000 0.00025 0.00025 2.86320 R5 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R6 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R7 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62017 R8 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R9 4.37975 0.00024 0.00000 -0.00265 -0.00265 4.37710 R10 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R11 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86322 R12 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R13 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 R14 2.63234 -0.00001 0.00000 -0.00014 -0.00014 2.63220 R15 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R16 2.63236 -0.00001 0.00000 -0.00020 -0.00020 2.63216 R17 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R18 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R19 2.07021 0.00002 0.00000 0.00003 0.00002 2.07024 R20 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R21 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R22 4.42332 0.00003 0.00000 0.01168 0.01168 4.43500 R23 4.42334 0.00003 0.00000 0.01168 0.01168 4.43502 R24 2.69275 -0.00032 0.00000 -0.00113 -0.00113 2.69162 R25 2.69275 -0.00032 0.00000 -0.00111 -0.00111 2.69164 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 1.72698 0.00007 0.00000 0.00040 0.00040 1.72738 A2 2.08076 -0.00001 0.00000 -0.00003 -0.00003 2.08072 A3 2.09933 0.00002 0.00000 -0.00029 -0.00030 2.09904 A4 1.73930 -0.00002 0.00000 0.00045 0.00045 1.73975 A5 1.63415 -0.00006 0.00000 0.00079 0.00079 1.63494 A6 2.01679 -0.00001 0.00000 -0.00039 -0.00039 2.01640 A7 2.06773 -0.00002 0.00000 -0.00020 -0.00020 2.06753 A8 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A9 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A10 2.06774 -0.00002 0.00000 -0.00024 -0.00024 2.06750 A11 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A12 2.09926 0.00001 0.00000 0.00010 0.00010 2.09935 A13 1.72695 0.00007 0.00000 0.00051 0.00051 1.72746 A14 2.08076 -0.00001 0.00000 -0.00006 -0.00006 2.08071 A15 2.09935 0.00002 0.00000 -0.00035 -0.00035 2.09899 A16 1.73927 -0.00002 0.00000 0.00048 0.00048 1.73975 A17 1.63414 -0.00006 0.00000 0.00090 0.00090 1.63503 A18 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A19 1.86429 -0.00002 0.00000 0.00002 0.00002 1.86430 A20 1.54496 -0.00007 0.00000 -0.00022 -0.00022 1.54475 A21 1.86182 0.00011 0.00000 0.00301 0.00301 1.86483 A22 2.21950 0.00003 0.00000 -0.00107 -0.00107 2.21843 A23 1.90251 -0.00002 0.00000 -0.00029 -0.00029 1.90222 A24 1.99489 -0.00001 0.00000 -0.00018 -0.00019 1.99471 A25 1.86432 -0.00002 0.00000 -0.00011 -0.00011 1.86421 A26 1.54503 -0.00007 0.00000 -0.00042 -0.00042 1.54461 A27 1.86184 0.00011 0.00000 0.00297 0.00297 1.86481 A28 2.21947 0.00003 0.00000 -0.00096 -0.00096 2.21850 A29 1.90249 -0.00002 0.00000 -0.00023 -0.00023 1.90226 A30 1.99487 -0.00001 0.00000 -0.00012 -0.00012 1.99475 A31 1.87986 -0.00001 0.00000 -0.00021 -0.00022 1.87965 A32 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A33 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A34 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A35 1.84395 0.00003 0.00000 0.00037 0.00038 1.84433 A36 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A37 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A38 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A39 1.90986 0.00000 0.00000 0.00061 0.00061 1.91048 A40 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A41 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A42 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A43 2.15478 0.00002 0.00000 0.00105 0.00104 2.15582 A44 2.15477 0.00002 0.00000 0.00107 0.00106 2.15583 A45 1.87364 0.00017 0.00000 0.00068 0.00068 1.87431 A46 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A47 1.91910 -0.00013 0.00000 -0.00110 -0.00110 1.91800 A48 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91616 A49 1.91911 -0.00013 0.00000 -0.00112 -0.00112 1.91798 A50 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A51 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A52 1.86547 -0.00006 0.00000 -0.00002 -0.00001 1.86545 A53 1.06128 -0.00005 0.00000 -0.00403 -0.00402 1.05725 A54 1.82261 0.00011 0.00000 0.00108 0.00108 1.82369 A55 1.82261 0.00011 0.00000 0.00107 0.00106 1.82367 D1 1.13892 -0.00002 0.00000 -0.00016 -0.00016 1.13877 D2 -1.75899 -0.00003 0.00000 -0.00098 -0.00098 -1.75997 D3 2.99622 0.00000 0.00000 0.00062 0.00062 2.99684 D4 0.09831 -0.00001 0.00000 -0.00020 -0.00020 0.09811 D5 -0.59882 0.00001 0.00000 -0.00126 -0.00126 -0.60008 D6 2.78645 0.00000 0.00000 -0.00208 -0.00208 2.78437 D7 -0.98632 0.00000 0.00000 -0.00004 -0.00004 -0.98636 D8 1.25774 0.00000 0.00000 -0.00125 -0.00125 1.25649 D9 -3.01904 -0.00002 0.00000 -0.00118 -0.00118 -3.02021 D10 -3.11341 -0.00001 0.00000 -0.00026 -0.00026 -3.11367 D11 -0.86935 -0.00001 0.00000 -0.00146 -0.00146 -0.87081 D12 1.13706 -0.00003 0.00000 -0.00139 -0.00139 1.13567 D13 1.13308 0.00002 0.00000 -0.00010 -0.00010 1.13298 D14 -2.90604 0.00002 0.00000 -0.00131 -0.00131 -2.90735 D15 -0.89963 0.00000 0.00000 -0.00123 -0.00124 -0.90087 D16 0.56719 0.00000 0.00000 0.00118 0.00118 0.56837 D17 -1.53820 0.00002 0.00000 0.00109 0.00109 -1.53711 D18 2.74855 -0.00001 0.00000 0.00046 0.00045 2.74900 D19 -1.22289 -0.00005 0.00000 0.00029 0.00029 -1.22260 D20 2.95490 -0.00003 0.00000 0.00020 0.00020 2.95510 D21 0.95846 -0.00006 0.00000 -0.00043 -0.00044 0.95803 D22 -3.01202 0.00001 0.00000 -0.00055 -0.00055 -3.01256 D23 1.16577 0.00002 0.00000 -0.00064 -0.00064 1.16514 D24 -0.83066 -0.00001 0.00000 -0.00127 -0.00127 -0.83193 D25 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D26 -2.89921 -0.00001 0.00000 -0.00080 -0.00080 -2.90000 D27 2.89924 0.00001 0.00000 0.00071 0.00071 2.89995 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -1.13894 0.00002 0.00000 0.00015 0.00015 -1.13879 D30 -2.99619 0.00000 0.00000 -0.00073 -0.00072 -2.99691 D31 0.59877 -0.00001 0.00000 0.00144 0.00144 0.60021 D32 1.75899 0.00003 0.00000 0.00089 0.00089 1.75989 D33 -0.09825 0.00001 0.00000 0.00002 0.00002 -0.09823 D34 -2.78648 0.00000 0.00000 0.00218 0.00218 -2.78430 D35 0.98633 0.00000 0.00000 0.00006 0.00006 0.98639 D36 -1.25774 0.00000 0.00000 0.00127 0.00127 -1.25647 D37 3.01904 0.00002 0.00000 0.00120 0.00120 3.02024 D38 3.11341 0.00001 0.00000 0.00029 0.00029 3.11370 D39 0.86935 0.00001 0.00000 0.00150 0.00150 0.87085 D40 -1.13706 0.00003 0.00000 0.00143 0.00143 -1.13563 D41 -1.13308 -0.00002 0.00000 0.00013 0.00013 -1.13295 D42 2.90604 -0.00002 0.00000 0.00134 0.00135 2.90738 D43 0.89963 0.00000 0.00000 0.00127 0.00127 0.90090 D44 1.53825 -0.00002 0.00000 -0.00131 -0.00131 1.53694 D45 -0.56714 0.00000 0.00000 -0.00140 -0.00140 -0.56855 D46 -2.74850 0.00001 0.00000 -0.00068 -0.00067 -2.74918 D47 -2.95489 0.00003 0.00000 -0.00023 -0.00023 -2.95512 D48 1.22290 0.00005 0.00000 -0.00032 -0.00032 1.22258 D49 -0.95846 0.00006 0.00000 0.00040 0.00041 -0.95805 D50 -1.16581 -0.00002 0.00000 0.00068 0.00068 -1.16513 D51 3.01198 -0.00001 0.00000 0.00060 0.00060 3.01258 D52 0.83063 0.00001 0.00000 0.00132 0.00132 0.83195 D53 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D54 -1.76743 0.00010 0.00000 0.00109 0.00109 -1.76634 D55 2.00551 0.00011 0.00000 0.00330 0.00330 2.00881 D56 1.76732 -0.00010 0.00000 -0.00077 -0.00077 1.76655 D57 -0.00010 0.00000 0.00000 0.00032 0.00032 0.00022 D58 -2.51035 0.00001 0.00000 0.00253 0.00253 -2.50782 D59 -2.00549 -0.00011 0.00000 -0.00338 -0.00338 -2.00887 D60 2.51027 -0.00001 0.00000 -0.00229 -0.00229 2.50798 D61 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D62 -1.90750 -0.00008 0.00000 -0.00185 -0.00185 -1.90936 D63 0.09958 -0.00005 0.00000 -0.00041 -0.00041 0.09917 D64 2.69904 -0.00005 0.00000 -0.00300 -0.00300 2.69604 D65 1.90750 0.00008 0.00000 0.00185 0.00185 1.90935 D66 -0.09962 0.00005 0.00000 0.00054 0.00054 -0.09908 D67 -2.69896 0.00004 0.00000 0.00277 0.00277 -2.69619 D68 -0.00002 0.00000 0.00000 0.00012 0.00012 0.00009 D69 2.08970 -0.00001 0.00000 -0.00006 -0.00006 2.08964 D70 -2.15941 0.00001 0.00000 0.00006 0.00006 -2.15935 D71 -2.08975 0.00001 0.00000 0.00031 0.00031 -2.08944 D72 -0.00003 0.00000 0.00000 0.00013 0.00013 0.00011 D73 2.03405 0.00002 0.00000 0.00026 0.00025 2.03430 D74 2.15937 -0.00001 0.00000 0.00017 0.00017 2.15954 D75 -2.03409 -0.00002 0.00000 -0.00001 -0.00001 -2.03410 D76 -0.00002 0.00000 0.00000 0.00011 0.00011 0.00009 D77 1.77942 -0.00005 0.00000 -0.00547 -0.00547 1.77395 D78 -2.48430 -0.00004 0.00000 -0.00523 -0.00523 -2.48953 D79 -0.41227 -0.00004 0.00000 -0.00512 -0.00512 -0.41739 D80 -1.77939 0.00005 0.00000 0.00530 0.00530 -1.77410 D81 0.41230 0.00004 0.00000 0.00495 0.00495 0.41724 D82 2.48433 0.00004 0.00000 0.00504 0.00504 2.48938 D83 0.44627 0.00004 0.00000 0.00513 0.00513 0.45141 D84 -1.27606 -0.00002 0.00000 0.00518 0.00518 -1.27089 D85 -0.44629 -0.00004 0.00000 -0.00506 -0.00506 -0.45134 D86 1.27605 0.00002 0.00000 -0.00507 -0.00507 1.27098 D87 -0.15938 0.00006 0.00000 0.00066 0.00066 -0.15873 D88 -2.24088 -0.00002 0.00000 -0.00040 -0.00040 -2.24128 D89 1.92796 -0.00007 0.00000 -0.00092 -0.00092 1.92704 D90 0.15940 -0.00006 0.00000 -0.00071 -0.00071 0.15869 D91 2.24089 0.00002 0.00000 0.00036 0.00036 2.24125 D92 -1.92794 0.00007 0.00000 0.00085 0.00085 -1.92709 D93 -0.47985 -0.00003 0.00000 -0.00167 -0.00167 -0.48152 D94 -1.57956 -0.00002 0.00000 0.00220 0.00219 -1.57737 D95 1.57956 0.00001 0.00000 -0.00219 -0.00219 1.57738 D96 0.47985 0.00003 0.00000 0.00168 0.00168 0.48153 D97 -2.59173 -0.00001 0.00000 -0.00195 -0.00195 -2.59368 D98 2.59174 0.00001 0.00000 0.00192 0.00192 2.59366 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009822 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.778943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176640 1.364610 0.116208 2 6 0 -2.118870 0.703660 -0.656959 3 6 0 -2.118748 -0.704130 -0.656760 4 6 0 -1.176338 -1.364669 0.116562 5 6 0 0.740051 -0.694714 -0.998639 6 6 0 0.740025 0.694476 -0.998885 7 1 0 0.460465 1.344314 -1.811346 8 1 0 -1.074538 -2.444924 0.022892 9 1 0 0.460677 -1.344795 -1.810976 10 1 0 -1.074989 2.444848 0.022182 11 6 0 -0.728431 -0.778897 1.440166 12 1 0 -1.416806 -1.141757 2.216057 13 6 0 -0.728534 0.779297 1.439937 14 1 0 0.254849 -1.183353 1.704257 15 1 0 -1.416878 1.142291 2.215796 16 1 0 0.254718 1.183965 1.703818 17 1 0 -2.684577 1.243935 -1.413582 18 1 0 -2.684359 -1.244720 -1.413229 19 6 0 2.430299 0.000180 0.336081 20 8 0 1.822815 -1.147792 -0.248626 21 8 0 1.822697 1.147910 -0.248997 22 1 0 3.507346 0.000206 0.122567 23 1 0 2.261574 0.000355 1.421698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386520 0.000000 3 C 2.400986 1.407790 0.000000 4 C 2.729279 2.400976 1.386534 0.000000 5 C 3.026121 3.200878 2.879184 2.316260 0.000000 6 C 2.316488 2.879284 3.200895 3.026012 1.389190 7 H 2.529029 2.897588 3.490205 3.706014 2.212758 8 H 3.812045 3.386208 2.140716 1.089077 2.720201 9 H 3.706173 3.490270 2.897602 2.528956 1.077286 10 H 1.089076 2.140713 3.386215 3.812033 3.767399 11 C 2.558980 2.920484 2.517076 1.515149 2.848034 12 H 3.278554 3.486069 2.989535 2.124945 3.896941 13 C 1.515140 2.517086 2.920512 2.558992 3.205636 14 H 3.326136 3.843267 3.382014 2.145215 2.789235 15 H 2.124949 2.989633 3.486183 3.278641 4.284801 16 H 2.145209 3.381993 3.843250 3.326084 3.326899 17 H 2.151440 1.088302 2.165156 3.379488 3.957097 18 H 3.379497 2.165158 1.088301 2.151459 3.492989 19 C 3.862645 4.709135 4.709100 3.862491 2.263028 20 O 3.929631 4.373956 3.987396 3.029079 1.392902 21 O 3.029250 3.987448 4.373936 3.929491 2.264807 22 H 4.878664 5.723356 5.723319 4.878506 3.065606 23 H 3.922603 4.899361 4.899338 3.922488 2.942140 6 7 8 9 10 6 C 0.000000 7 H 1.077281 0.000000 8 H 3.767294 4.480958 0.000000 9 H 2.212725 2.689109 2.632535 0.000000 10 H 2.720415 2.632607 4.889772 4.481086 0.000000 11 C 3.205646 4.061260 2.214521 3.507726 3.538829 12 H 4.284802 5.091627 2.573979 4.447826 4.218253 13 C 2.848108 3.507678 3.538833 4.061333 2.214525 14 H 3.326953 4.334840 2.487131 3.524953 4.214462 15 H 3.897043 4.447819 4.218310 5.091728 2.574001 16 H 2.789216 3.524829 4.214412 4.334838 2.487136 17 H 3.493104 3.171684 4.273566 4.092929 2.468680 18 H 3.957091 4.092861 2.468695 3.171667 4.273568 19 C 2.263009 3.209110 4.284916 3.209085 4.285089 20 O 2.264790 3.241710 3.186052 2.082107 4.623599 21 O 1.392880 2.082111 4.623457 3.241675 3.186248 22 H 3.065572 3.850990 5.194445 3.850950 5.194627 23 H 2.942132 3.937359 4.366428 3.937365 4.366560 11 12 13 14 15 11 C 0.000000 12 H 1.098878 0.000000 13 C 1.558194 2.183238 0.000000 14 H 1.095522 1.748743 2.211087 0.000000 15 H 2.183237 2.284048 1.098880 2.909461 0.000000 16 H 2.211091 2.909529 1.095525 2.367318 1.748740 17 H 4.007772 4.524716 3.490639 4.924721 3.845748 18 H 3.490632 3.845648 4.007799 4.285024 4.524837 19 C 3.435629 4.431540 3.435659 2.829353 4.431536 20 O 3.081714 4.070607 3.615841 2.504702 4.670489 21 O 3.615815 4.670487 3.081746 3.421715 4.070636 22 H 4.503874 5.471202 4.503901 3.805429 5.471192 23 H 3.089936 3.932671 3.089957 2.346902 3.932635 16 17 18 19 20 16 H 0.000000 17 H 4.285001 0.000000 18 H 4.924700 2.488655 0.000000 19 C 2.829347 5.547090 5.547035 0.000000 20 O 3.421704 5.233934 4.656213 1.424346 0.000000 21 O 2.504664 4.656286 5.233896 1.424353 2.295702 22 H 3.805420 6.499733 6.499671 1.098006 2.072035 23 H 2.346911 5.835214 5.835176 1.098650 2.073821 21 22 23 21 O 0.000000 22 H 2.072034 0.000000 23 H 2.073818 1.799914 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 1.194380 -1.364644 0.078503 2 6 0 2.110228 -0.703782 -0.725812 3 6 0 2.110162 0.704008 -0.725709 4 6 0 1.194184 1.364635 0.078674 5 6 0 -0.758478 0.694674 -0.971718 6 6 0 -0.758509 -0.694516 -0.971867 7 1 0 -0.506319 -1.344420 -1.793183 8 1 0 1.089343 2.444888 -0.011613 9 1 0 -0.506425 1.344688 -1.792996 10 1 0 1.089602 -2.444884 -0.011993 11 6 0 0.790806 0.778972 1.416568 12 1 0 1.504775 1.141860 2.168960 13 6 0 0.790848 -0.779222 1.416446 14 1 0 -0.183071 1.183483 1.713391 15 1 0 1.504759 -1.142188 2.168858 16 1 0 -0.183037 -1.183835 1.713114 17 1 0 2.650277 -1.244130 -1.500907 18 1 0 2.650157 1.244525 -1.500722 19 6 0 -2.403133 -0.000065 0.418873 20 8 0 -1.815519 1.147844 -0.185919 21 8 0 -1.815493 -1.147858 -0.186132 22 1 0 -3.486722 -0.000067 0.241525 23 1 0 -2.198169 -0.000171 1.498235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100650 1.0129571 0.9488535 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 650.5602799814 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 -0.000344 -0.000012 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668687 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 -0.000100436 -0.000009467 0.000022394 2 6 0.000030497 0.000052333 0.000004002 3 6 0.000035575 -0.000053041 0.000005645 4 6 -0.000107177 0.000010958 0.000023913 5 6 0.000058728 0.000131227 -0.000036108 6 6 0.000049278 -0.000130302 -0.000032693 7 1 -0.000022175 0.000017815 0.000030784 8 1 0.000029113 0.000005942 -0.000014540 9 1 -0.000024281 -0.000017774 0.000032680 10 1 0.000027378 -0.000005688 -0.000013616 11 6 0.000006476 -0.000002494 -0.000036792 12 1 -0.000012169 -0.000000406 -0.000006298 13 6 0.000006248 0.000002089 -0.000034658 14 1 -0.000002933 0.000010205 0.000047106 15 1 -0.000011906 0.000000245 -0.000006418 16 1 -0.000003847 -0.000010337 0.000046354 17 1 -0.000004948 0.000004307 0.000008190 18 1 -0.000004781 -0.000004522 0.000007961 19 6 0.000095509 -0.000000314 -0.000002978 20 8 -0.000012988 -0.000070154 -0.000019987 21 8 -0.000011454 0.000069791 -0.000020863 22 1 -0.000003107 -0.000000372 -0.000014756 23 1 -0.000016600 -0.000000040 0.000010680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131227 RMS 0.000039454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049780 RMS 0.000012895 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 --- -0.04019 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40703 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R2 R9 D60 D58 D67 1 -0.56750 -0.56583 -0.16963 0.16885 0.14630 D64 R12 D54 D56 D5 1 -0.14556 0.13202 -0.11839 0.11733 -0.10490 RFO step: Lambda0=2.261919117D-07 Lambda=-9.90538035D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117321 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62014 -0.00004 0.00000 0.00025 0.00025 2.62039 R2 4.37753 0.00004 0.00000 -0.00286 -0.00286 4.37467 R3 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R4 2.86320 -0.00001 0.00000 -0.00001 -0.00001 2.86319 R5 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R6 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R7 2.62017 -0.00004 0.00000 0.00011 0.00011 2.62027 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 4.37710 0.00004 0.00000 -0.00048 -0.00048 4.37662 R10 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R11 2.86322 -0.00001 0.00000 -0.00011 -0.00011 2.86311 R12 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R13 2.03578 -0.00001 0.00000 -0.00005 -0.00005 2.03572 R14 2.63220 0.00002 0.00000 -0.00008 -0.00008 2.63213 R15 2.03577 -0.00001 0.00000 0.00000 0.00000 2.03577 R16 2.63216 0.00002 0.00000 0.00018 0.00018 2.63234 R17 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R18 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R19 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R20 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R21 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R22 4.43500 0.00001 0.00000 0.00855 0.00855 4.44355 R23 4.43502 0.00002 0.00000 0.00863 0.00863 4.44365 R24 2.69162 0.00003 0.00000 0.00038 0.00038 2.69200 R25 2.69164 0.00003 0.00000 0.00029 0.00029 2.69193 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07615 0.00005 0.00000 0.00002 0.00002 2.07616 A1 1.72738 0.00000 0.00000 0.00019 0.00019 1.72756 A2 2.08072 0.00000 0.00000 0.00010 0.00010 2.08082 A3 2.09904 0.00000 0.00000 -0.00046 -0.00046 2.09858 A4 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73927 A5 1.63494 0.00000 0.00000 0.00117 0.00117 1.63611 A6 2.01640 0.00000 0.00000 -0.00003 -0.00003 2.01637 A7 2.06753 0.00000 0.00000 -0.00020 -0.00020 2.06733 A8 2.09934 0.00000 0.00000 0.00008 0.00008 2.09942 A9 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A10 2.06750 0.00000 0.00000 -0.00003 -0.00003 2.06747 A11 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A12 2.09935 0.00000 0.00000 0.00000 0.00000 2.09936 A13 1.72746 0.00000 0.00000 -0.00029 -0.00029 1.72717 A14 2.08071 0.00000 0.00000 0.00019 0.00019 2.08089 A15 2.09899 0.00000 0.00000 -0.00021 -0.00021 2.09878 A16 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A17 1.63503 0.00000 0.00000 0.00065 0.00065 1.63568 A18 2.01638 0.00000 0.00000 0.00009 0.00009 2.01646 A19 1.86430 0.00000 0.00000 -0.00021 -0.00021 1.86410 A20 1.54475 -0.00002 0.00000 -0.00090 -0.00090 1.54385 A21 1.86483 0.00000 0.00000 0.00067 0.00067 1.86550 A22 2.21843 0.00001 0.00000 0.00018 0.00018 2.21861 A23 1.90222 0.00002 0.00000 0.00022 0.00022 1.90243 A24 1.99471 -0.00002 0.00000 -0.00008 -0.00008 1.99463 A25 1.86421 0.00000 0.00000 0.00032 0.00032 1.86453 A26 1.54461 -0.00002 0.00000 -0.00012 -0.00012 1.54449 A27 1.86481 0.00000 0.00000 0.00080 0.00079 1.86561 A28 2.21850 0.00001 0.00000 -0.00022 -0.00022 2.21828 A29 1.90226 0.00002 0.00000 -0.00003 -0.00003 1.90223 A30 1.99475 -0.00002 0.00000 -0.00033 -0.00033 1.99442 A31 1.87965 -0.00001 0.00000 -0.00021 -0.00021 1.87944 A32 1.96759 0.00000 0.00000 -0.00008 -0.00008 1.96751 A33 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A34 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A35 1.84433 0.00000 0.00000 -0.00010 -0.00010 1.84423 A36 1.94904 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A37 1.96758 0.00000 0.00000 -0.00004 -0.00004 1.96754 A38 1.87966 -0.00001 0.00000 -0.00030 -0.00030 1.87936 A39 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A40 1.90738 0.00000 0.00000 -0.00010 -0.00010 1.90728 A41 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A42 1.84432 0.00000 0.00000 -0.00005 -0.00004 1.84427 A43 2.15582 0.00001 0.00000 0.00011 0.00010 2.15592 A44 2.15583 0.00001 0.00000 -0.00004 -0.00005 2.15578 A45 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A46 1.91617 0.00000 0.00000 -0.00005 -0.00005 1.91612 A47 1.91800 -0.00001 0.00000 -0.00013 -0.00013 1.91787 A48 1.91616 0.00000 0.00000 0.00001 0.00001 1.91617 A49 1.91798 -0.00001 0.00000 -0.00005 -0.00005 1.91793 A50 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A51 1.86546 -0.00002 0.00000 -0.00002 -0.00002 1.86544 A52 1.86545 -0.00001 0.00000 0.00003 0.00003 1.86548 A53 1.05725 -0.00001 0.00000 -0.00242 -0.00241 1.05484 A54 1.82369 0.00001 0.00000 -0.00021 -0.00022 1.82347 A55 1.82367 0.00001 0.00000 -0.00009 -0.00009 1.82358 D1 1.13877 0.00000 0.00000 0.00007 0.00007 1.13884 D2 -1.75997 0.00000 0.00000 0.00017 0.00017 -1.75980 D3 2.99684 -0.00001 0.00000 -0.00035 -0.00036 2.99649 D4 0.09811 -0.00001 0.00000 -0.00026 -0.00026 0.09784 D5 -0.60008 0.00000 0.00000 -0.00131 -0.00131 -0.60140 D6 2.78437 0.00000 0.00000 -0.00122 -0.00122 2.78315 D7 -0.98636 0.00000 0.00000 -0.00018 -0.00019 -0.98655 D8 1.25649 0.00000 0.00000 -0.00040 -0.00040 1.25610 D9 -3.02021 -0.00002 0.00000 -0.00069 -0.00069 -3.02090 D10 -3.11367 0.00000 0.00000 -0.00020 -0.00020 -3.11387 D11 -0.87081 0.00001 0.00000 -0.00041 -0.00041 -0.87123 D12 1.13567 -0.00002 0.00000 -0.00071 -0.00071 1.13495 D13 1.13298 0.00000 0.00000 -0.00036 -0.00036 1.13262 D14 -2.90735 0.00001 0.00000 -0.00057 -0.00057 -2.90792 D15 -0.90087 -0.00002 0.00000 -0.00087 -0.00087 -0.90174 D16 0.56837 0.00000 0.00000 0.00142 0.00142 0.56980 D17 -1.53711 0.00000 0.00000 0.00178 0.00178 -1.53533 D18 2.74900 0.00000 0.00000 0.00167 0.00167 2.75067 D19 -1.22260 0.00000 0.00000 0.00058 0.00058 -1.22203 D20 2.95510 0.00000 0.00000 0.00093 0.00093 2.95603 D21 0.95803 0.00000 0.00000 0.00082 0.00082 0.95885 D22 -3.01256 0.00001 0.00000 0.00053 0.00053 -3.01203 D23 1.16514 0.00001 0.00000 0.00089 0.00089 1.16603 D24 -0.83193 0.00001 0.00000 0.00078 0.00078 -0.83115 D25 -0.00005 0.00000 0.00000 0.00032 0.00032 0.00026 D26 -2.90000 0.00000 0.00000 0.00009 0.00009 -2.89991 D27 2.89995 0.00000 0.00000 0.00022 0.00022 2.90017 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.13879 0.00000 0.00000 0.00005 0.00005 -1.13874 D30 -2.99691 0.00001 0.00000 0.00076 0.00076 -2.99615 D31 0.60021 0.00000 0.00000 0.00058 0.00058 0.60079 D32 1.75989 0.00000 0.00000 0.00028 0.00028 1.76017 D33 -0.09823 0.00001 0.00000 0.00099 0.00099 -0.09724 D34 -2.78430 0.00000 0.00000 0.00082 0.00082 -2.78348 D35 0.98639 0.00000 0.00000 0.00008 0.00008 0.98646 D36 -1.25647 0.00000 0.00000 0.00026 0.00026 -1.25621 D37 3.02024 0.00002 0.00000 0.00056 0.00055 3.02079 D38 3.11370 0.00000 0.00000 0.00004 0.00004 3.11374 D39 0.87085 -0.00001 0.00000 0.00022 0.00022 0.87107 D40 -1.13563 0.00002 0.00000 0.00052 0.00052 -1.13511 D41 -1.13295 0.00000 0.00000 0.00020 0.00020 -1.13275 D42 2.90738 -0.00001 0.00000 0.00038 0.00038 2.90776 D43 0.90090 0.00002 0.00000 0.00068 0.00068 0.90158 D44 1.53694 0.00000 0.00000 -0.00073 -0.00073 1.53621 D45 -0.56855 0.00000 0.00000 -0.00040 -0.00040 -0.56894 D46 -2.74918 0.00000 0.00000 -0.00064 -0.00064 -2.74982 D47 -2.95512 0.00000 0.00000 -0.00071 -0.00071 -2.95584 D48 1.22258 0.00000 0.00000 -0.00038 -0.00038 1.22220 D49 -0.95805 0.00000 0.00000 -0.00063 -0.00062 -0.95868 D50 -1.16513 -0.00001 0.00000 -0.00093 -0.00093 -1.16606 D51 3.01258 -0.00001 0.00000 -0.00060 -0.00060 3.01198 D52 0.83195 -0.00001 0.00000 -0.00084 -0.00084 0.83111 D53 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D54 -1.76634 0.00002 0.00000 0.00002 0.00002 -1.76632 D55 2.00881 0.00001 0.00000 0.00111 0.00111 2.00992 D56 1.76655 -0.00002 0.00000 -0.00126 -0.00126 1.76529 D57 0.00022 0.00000 0.00000 -0.00127 -0.00127 -0.00105 D58 -2.50782 -0.00001 0.00000 -0.00018 -0.00018 -2.50800 D59 -2.00887 -0.00001 0.00000 -0.00076 -0.00076 -2.00963 D60 2.50798 0.00001 0.00000 -0.00076 -0.00076 2.50722 D61 -0.00006 0.00000 0.00000 0.00032 0.00032 0.00027 D62 -1.90936 -0.00001 0.00000 -0.00112 -0.00112 -1.91048 D63 0.09917 0.00000 0.00000 -0.00091 -0.00091 0.09826 D64 2.69604 0.00002 0.00000 -0.00038 -0.00038 2.69565 D65 1.90935 0.00001 0.00000 0.00116 0.00116 1.91051 D66 -0.09908 0.00000 0.00000 0.00039 0.00039 -0.09869 D67 -2.69619 -0.00002 0.00000 0.00129 0.00129 -2.69490 D68 0.00009 0.00000 0.00000 -0.00055 -0.00055 -0.00046 D69 2.08964 -0.00001 0.00000 -0.00103 -0.00103 2.08861 D70 -2.15935 -0.00001 0.00000 -0.00124 -0.00124 -2.16059 D71 -2.08944 0.00001 0.00000 -0.00016 -0.00016 -2.08960 D72 0.00011 0.00000 0.00000 -0.00064 -0.00064 -0.00053 D73 2.03430 0.00000 0.00000 -0.00085 -0.00085 2.03345 D74 2.15954 0.00001 0.00000 0.00011 0.00011 2.15965 D75 -2.03410 0.00000 0.00000 -0.00036 -0.00036 -2.03446 D76 0.00009 0.00000 0.00000 -0.00057 -0.00057 -0.00048 D77 1.77395 -0.00001 0.00000 -0.00290 -0.00290 1.77105 D78 -2.48953 -0.00001 0.00000 -0.00289 -0.00289 -2.49243 D79 -0.41739 -0.00001 0.00000 -0.00317 -0.00317 -0.42056 D80 -1.77410 0.00001 0.00000 0.00374 0.00374 -1.77036 D81 0.41724 0.00001 0.00000 0.00404 0.00404 0.42128 D82 2.48938 0.00001 0.00000 0.00380 0.00380 2.49318 D83 0.45141 0.00001 0.00000 0.00343 0.00343 0.45484 D84 -1.27089 0.00001 0.00000 0.00385 0.00385 -1.26704 D85 -0.45134 -0.00001 0.00000 -0.00382 -0.00382 -0.45516 D86 1.27098 -0.00001 0.00000 -0.00444 -0.00444 1.26654 D87 -0.15873 0.00000 0.00000 0.00115 0.00115 -0.15758 D88 -2.24128 0.00000 0.00000 0.00116 0.00116 -2.24011 D89 1.92704 -0.00002 0.00000 0.00101 0.00101 1.92805 D90 0.15869 0.00000 0.00000 -0.00095 -0.00095 0.15774 D91 2.24125 0.00000 0.00000 -0.00101 -0.00100 2.24025 D92 -1.92709 0.00002 0.00000 -0.00076 -0.00076 -1.92785 D93 -0.48152 0.00001 0.00000 -0.00125 -0.00124 -0.48277 D94 -1.57737 0.00001 0.00000 0.00133 0.00133 -1.57604 D95 1.57738 -0.00001 0.00000 -0.00135 -0.00135 1.57602 D96 0.48153 -0.00001 0.00000 0.00122 0.00122 0.48275 D97 -2.59368 0.00000 0.00000 -0.00124 -0.00123 -2.59491 D98 2.59366 0.00000 0.00000 0.00134 0.00134 2.59500 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006488 0.001800 NO RMS Displacement 0.001173 0.001200 YES Predicted change in Energy=-3.821703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175867 1.364378 0.116054 2 6 0 -2.118350 0.703670 -0.657248 3 6 0 -2.118389 -0.704086 -0.656960 4 6 0 -1.176261 -1.364674 0.116764 5 6 0 0.739988 -0.694619 -0.998089 6 6 0 0.739615 0.694598 -0.998144 7 1 0 0.459914 1.344291 -1.810675 8 1 0 -1.073888 -2.444842 0.022835 9 1 0 0.459858 -1.344794 -1.810053 10 1 0 -1.073613 2.444545 0.021932 11 6 0 -0.729517 -0.778988 1.440732 12 1 0 -1.418905 -1.141715 2.215810 13 6 0 -0.729634 0.779170 1.440458 14 1 0 0.253434 -1.183297 1.706367 15 1 0 -1.419483 1.142075 2.215031 16 1 0 0.253124 1.183702 1.706418 17 1 0 -2.683875 1.244052 -1.413924 18 1 0 -2.683952 -1.244729 -1.413428 19 6 0 2.431859 0.000347 0.334730 20 8 0 1.823260 -1.147804 -0.248949 21 8 0 1.823010 1.148184 -0.249218 22 1 0 3.508486 0.000412 0.119134 23 1 0 2.264996 0.000421 1.420644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386653 0.000000 3 C 2.400925 1.407756 0.000000 4 C 2.729052 2.400974 1.386590 0.000000 5 C 3.025108 3.200232 2.878676 2.316005 0.000000 6 C 2.314976 2.878239 3.200143 3.025592 1.389217 7 H 2.527542 2.896245 3.489206 3.705480 2.212666 8 H 3.811725 3.386229 2.140873 1.089067 2.719506 9 H 3.704740 3.488886 2.896116 2.527826 1.077259 10 H 1.089071 2.140889 3.386196 3.811781 3.766157 11 C 2.558910 2.920386 2.516920 1.515090 2.848580 12 H 3.278497 3.485561 2.988914 2.124754 3.897417 13 C 1.515136 2.516864 2.920248 2.558849 3.205987 14 H 3.326055 3.843525 3.382381 2.145638 2.790989 15 H 2.124729 2.988412 3.484984 3.278059 4.284962 16 H 2.145674 3.382490 3.843614 3.326313 3.328586 17 H 2.151603 1.088296 2.165181 3.379550 3.956539 18 H 3.379508 2.165173 1.088302 2.151513 3.492634 19 C 3.863170 4.709893 4.710036 3.863848 2.263142 20 O 3.929255 4.373895 3.987475 3.029505 1.392862 21 O 3.028766 3.987280 4.373989 3.929888 2.264877 22 H 4.878890 5.723515 5.723667 4.879582 3.065263 23 H 3.924522 4.901625 4.901717 3.925027 2.942617 6 7 8 9 10 6 C 0.000000 7 H 1.077284 0.000000 8 H 3.766600 4.480161 0.000000 9 H 2.212822 2.689086 2.630962 0.000000 10 H 2.718578 2.630725 4.889387 4.479597 0.000000 11 C 3.205920 4.061368 2.214519 3.507471 3.538723 12 H 4.284945 5.091441 2.574164 4.447309 4.218244 13 C 2.848268 3.507742 3.538704 4.061027 2.214500 14 H 3.328249 4.336002 2.487481 3.526174 4.214215 15 H 3.896978 4.447396 4.217954 5.090947 2.574051 16 H 2.791156 3.526825 4.214469 4.336081 2.487458 17 H 3.492142 3.170311 4.273672 4.091712 2.468968 18 H 3.956547 4.092033 2.468892 3.170311 4.273663 19 C 2.263234 3.208974 4.285615 3.209095 4.284890 20 O 2.264956 3.241641 3.185850 2.081998 4.622793 21 O 1.392973 2.081978 4.623404 3.241809 3.185043 22 H 3.065428 3.850190 5.194872 3.850386 5.194118 23 H 2.942653 3.937731 4.368218 3.937706 4.367660 11 12 13 14 15 11 C 0.000000 12 H 1.098896 0.000000 13 C 1.558158 2.183132 0.000000 14 H 1.095545 1.748707 2.210974 0.000000 15 H 2.183134 2.283790 1.098888 2.909423 0.000000 16 H 2.210955 2.909076 1.095533 2.366998 1.748723 17 H 4.007651 4.524047 3.490367 4.925040 3.844268 18 H 3.490410 3.844779 4.007517 4.285456 4.523431 19 C 3.438735 4.435217 3.438639 2.833361 4.435302 20 O 3.083458 4.072677 3.617263 2.507762 4.672271 21 O 3.617363 4.672260 3.083370 3.423987 4.072631 22 H 4.507189 5.475370 4.507108 3.809965 5.475496 23 H 3.094348 3.938005 3.094294 2.351426 3.938249 16 17 18 19 20 16 H 0.000000 17 H 4.285573 0.000000 18 H 4.925153 2.488782 0.000000 19 C 2.833504 5.547552 5.547774 0.000000 20 O 3.424136 5.233776 4.656218 1.424544 0.000000 21 O 2.508050 4.655936 5.233940 1.424508 2.295988 22 H 3.810122 6.499403 6.499647 1.098001 2.072166 23 H 2.351479 5.837184 5.837332 1.098659 2.073907 21 22 23 21 O 0.000000 22 H 2.072171 0.000000 23 H 2.073922 1.800054 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 1.193563 -1.364505 0.078542 2 6 0 2.109428 -0.704373 -0.726581 3 6 0 2.109703 0.703383 -0.727044 4 6 0 1.194421 1.364547 0.077786 5 6 0 -0.758587 0.694248 -0.971185 6 6 0 -0.758440 -0.694969 -0.970514 7 1 0 -0.506517 -1.345140 -1.791703 8 1 0 1.089100 2.444684 -0.013198 9 1 0 -0.506007 1.343945 -1.792515 10 1 0 1.088007 -2.444703 -0.011488 11 6 0 0.792669 0.779638 1.416433 12 1 0 1.507964 1.142650 2.167531 13 6 0 0.792526 -0.778520 1.416985 14 1 0 -0.180659 1.184262 1.714984 15 1 0 1.508148 -1.141140 2.167948 16 1 0 -0.180728 -1.182736 1.716284 17 1 0 2.648920 -1.245255 -1.501684 18 1 0 2.649415 1.243527 -1.502516 19 6 0 -2.404470 0.000286 0.418527 20 8 0 -1.815798 1.148021 -0.186036 21 8 0 -1.815927 -1.147967 -0.185092 22 1 0 -3.487779 0.000301 0.239510 23 1 0 -2.200933 0.000755 1.498168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100541 1.0126926 0.9486267 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 650.5225123063 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000236 -0.000191 0.000055 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668956 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003740 -0.000013205 0.000002349 2 6 0.000011331 -0.000009591 -0.000000738 3 6 -0.000014911 0.000013510 -0.000006838 4 6 0.000028337 0.000004891 -0.000006250 5 6 -0.000026140 -0.000032191 0.000022671 6 6 0.000020829 0.000028545 0.000006819 7 1 -0.000003086 0.000002124 0.000003376 8 1 -0.000006981 -0.000001140 -0.000001228 9 1 0.000008406 -0.000002006 -0.000006610 10 1 0.000001902 -0.000000444 -0.000006666 11 6 -0.000007225 -0.000004756 0.000017068 12 1 0.000003765 0.000001704 0.000000662 13 6 -0.000006479 0.000007031 0.000006857 14 1 0.000007003 -0.000004941 -0.000010772 15 1 0.000003176 -0.000001046 0.000001729 16 1 0.000011717 0.000005679 -0.000007844 17 1 0.000000658 -0.000000405 -0.000001590 18 1 -0.000000453 0.000001332 -0.000000353 19 6 -0.000045091 0.000001478 -0.000039708 20 8 0.000019187 0.000053005 0.000015377 21 8 0.000009331 -0.000051299 0.000018901 22 1 -0.000001094 0.000001753 -0.000003421 23 1 -0.000010441 -0.000000028 -0.000003790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053005 RMS 0.000015561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045372 RMS 0.000006310 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 --- -0.03930 0.00055 0.00118 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02901 0.03107 0.03312 0.03319 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16201 Eigenvalues --- 0.16906 0.18893 0.23008 0.23904 0.25517 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32065 0.33288 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R2 R9 D60 D58 D67 1 -0.56697 -0.56313 -0.17233 0.17089 0.14907 D64 R12 D54 D56 D5 1 -0.14770 0.13152 -0.11649 0.11477 -0.10639 RFO step: Lambda0=1.113118832D-08 Lambda=-1.29028099D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044589 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62039 0.00000 0.00000 -0.00021 -0.00021 2.62018 R2 4.37467 -0.00001 0.00000 0.00316 0.00316 4.37784 R3 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R4 2.86319 0.00000 0.00000 -0.00012 -0.00012 2.86307 R5 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R6 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R7 2.62027 0.00001 0.00000 0.00015 0.00015 2.62042 R8 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05658 R9 4.37662 -0.00001 0.00000 -0.00273 -0.00273 4.37388 R10 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R11 2.86311 0.00000 0.00000 0.00014 0.00014 2.86325 R12 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R13 2.03572 0.00000 0.00000 0.00007 0.00007 2.03579 R14 2.63213 -0.00001 0.00000 0.00028 0.00028 2.63241 R15 2.03577 0.00000 0.00000 -0.00007 -0.00007 2.03570 R16 2.63234 -0.00002 0.00000 -0.00035 -0.00035 2.63198 R17 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R18 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R19 2.07028 0.00000 0.00000 -0.00002 -0.00002 2.07026 R20 2.07660 0.00000 0.00000 0.00002 0.00002 2.07661 R21 2.07026 0.00000 0.00000 0.00005 0.00005 2.07031 R22 4.44355 0.00000 0.00000 -0.00095 -0.00095 4.44261 R23 4.44365 -0.00001 0.00000 -0.00125 -0.00125 4.44240 R24 2.69200 -0.00004 0.00000 -0.00027 -0.00027 2.69172 R25 2.69193 -0.00005 0.00000 -0.00007 -0.00007 2.69186 R26 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R27 2.07616 0.00000 0.00000 0.00000 0.00000 2.07617 A1 1.72756 0.00000 0.00000 -0.00062 -0.00062 1.72695 A2 2.08082 0.00000 0.00000 0.00007 0.00007 2.08089 A3 2.09858 0.00001 0.00000 0.00040 0.00040 2.09897 A4 1.73927 0.00000 0.00000 -0.00004 -0.00004 1.73923 A5 1.63611 0.00000 0.00000 -0.00075 -0.00075 1.63536 A6 2.01637 0.00000 0.00000 0.00016 0.00016 2.01653 A7 2.06733 0.00000 0.00000 0.00023 0.00023 2.06756 A8 2.09942 0.00000 0.00000 -0.00010 -0.00010 2.09932 A9 2.09055 0.00000 0.00000 -0.00003 -0.00003 2.09052 A10 2.06747 -0.00001 0.00000 -0.00021 -0.00021 2.06726 A11 2.09053 0.00000 0.00000 0.00003 0.00003 2.09056 A12 2.09936 0.00000 0.00000 0.00009 0.00009 2.09945 A13 1.72717 0.00000 0.00000 0.00057 0.00057 1.72774 A14 2.08089 0.00000 0.00000 -0.00014 -0.00014 2.08075 A15 2.09878 0.00000 0.00000 -0.00023 -0.00024 2.09855 A16 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A17 1.63568 0.00000 0.00000 0.00056 0.00056 1.63624 A18 2.01646 0.00000 0.00000 -0.00013 -0.00013 2.01634 A19 1.86410 0.00000 0.00000 0.00064 0.00064 1.86474 A20 1.54385 0.00000 0.00000 0.00095 0.00095 1.54479 A21 1.86550 0.00001 0.00000 0.00015 0.00015 1.86565 A22 2.21861 0.00000 0.00000 -0.00042 -0.00042 2.21819 A23 1.90243 -0.00001 0.00000 -0.00036 -0.00036 1.90208 A24 1.99463 0.00001 0.00000 -0.00031 -0.00031 1.99432 A25 1.86453 0.00000 0.00000 -0.00067 -0.00067 1.86386 A26 1.54449 0.00000 0.00000 -0.00100 -0.00100 1.54349 A27 1.86561 0.00001 0.00000 -0.00017 -0.00017 1.86544 A28 2.21828 0.00000 0.00000 0.00057 0.00057 2.21886 A29 1.90223 -0.00001 0.00000 0.00027 0.00027 1.90250 A30 1.99442 0.00000 0.00000 0.00032 0.00032 1.99474 A31 1.87944 0.00000 0.00000 -0.00007 -0.00007 1.87937 A32 1.96751 0.00000 0.00000 0.00003 0.00003 1.96754 A33 1.91111 -0.00001 0.00000 -0.00006 -0.00006 1.91104 A34 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A35 1.84423 0.00000 0.00000 0.00009 0.00009 1.84431 A36 1.94890 0.00000 0.00000 0.00000 0.00000 1.94890 A37 1.96754 0.00000 0.00000 -0.00005 -0.00005 1.96749 A38 1.87936 0.00000 0.00000 0.00017 0.00017 1.87953 A39 1.91111 -0.00001 0.00000 -0.00008 -0.00008 1.91103 A40 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A41 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A42 1.84427 0.00000 0.00000 -0.00006 -0.00006 1.84421 A43 2.15592 -0.00001 0.00000 -0.00025 -0.00025 2.15567 A44 2.15578 -0.00001 0.00000 0.00017 0.00017 2.15595 A45 1.87431 0.00001 0.00000 0.00002 0.00002 1.87434 A46 1.91612 0.00000 0.00000 0.00008 0.00008 1.91620 A47 1.91787 0.00000 0.00000 0.00008 0.00008 1.91795 A48 1.91617 0.00000 0.00000 -0.00007 -0.00007 1.91610 A49 1.91793 0.00000 0.00000 -0.00011 -0.00011 1.91782 A50 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A51 1.86544 0.00001 0.00000 0.00007 0.00007 1.86551 A52 1.86548 0.00000 0.00000 -0.00005 -0.00005 1.86543 A53 1.05484 0.00001 0.00000 0.00032 0.00032 1.05516 A54 1.82347 0.00000 0.00000 0.00029 0.00029 1.82376 A55 1.82358 0.00000 0.00000 -0.00003 -0.00003 1.82354 D1 1.13884 0.00000 0.00000 -0.00011 -0.00011 1.13873 D2 -1.75980 0.00000 0.00000 -0.00053 -0.00053 -1.76033 D3 2.99649 0.00000 0.00000 -0.00052 -0.00052 2.99596 D4 0.09784 0.00000 0.00000 -0.00094 -0.00094 0.09691 D5 -0.60140 0.00000 0.00000 0.00106 0.00106 -0.60034 D6 2.78315 0.00000 0.00000 0.00065 0.00065 2.78379 D7 -0.98655 0.00000 0.00000 0.00012 0.00012 -0.98643 D8 1.25610 0.00000 0.00000 0.00023 0.00023 1.25632 D9 -3.02090 0.00000 0.00000 0.00022 0.00022 -3.02068 D10 -3.11387 0.00000 0.00000 0.00024 0.00024 -3.11363 D11 -0.87123 0.00000 0.00000 0.00035 0.00035 -0.87088 D12 1.13495 0.00001 0.00000 0.00034 0.00034 1.13529 D13 1.13262 0.00000 0.00000 0.00025 0.00025 1.13287 D14 -2.90792 0.00001 0.00000 0.00036 0.00036 -2.90756 D15 -0.90174 0.00001 0.00000 0.00035 0.00035 -0.90139 D16 0.56980 0.00000 0.00000 -0.00143 -0.00143 0.56837 D17 -1.53533 0.00000 0.00000 -0.00150 -0.00150 -1.53683 D18 2.75067 0.00000 0.00000 -0.00147 -0.00147 2.74920 D19 -1.22203 0.00000 0.00000 -0.00032 -0.00032 -1.22235 D20 2.95603 0.00000 0.00000 -0.00039 -0.00039 2.95564 D21 0.95885 0.00000 0.00000 -0.00037 -0.00037 0.95848 D22 -3.01203 0.00000 0.00000 0.00007 0.00007 -3.01196 D23 1.16603 0.00000 0.00000 0.00001 0.00001 1.16603 D24 -0.83115 0.00000 0.00000 0.00003 0.00003 -0.83112 D25 0.00026 0.00000 0.00000 -0.00079 -0.00079 -0.00053 D26 -2.89991 0.00000 0.00000 -0.00041 -0.00041 -2.90031 D27 2.90017 0.00000 0.00000 -0.00039 -0.00039 2.89978 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.13874 0.00000 0.00000 -0.00018 -0.00018 -1.13892 D30 -2.99615 0.00000 0.00000 -0.00050 -0.00050 -2.99665 D31 0.60079 0.00000 0.00000 0.00078 0.00078 0.60157 D32 1.76017 0.00000 0.00000 -0.00058 -0.00058 1.75959 D33 -0.09724 0.00000 0.00000 -0.00090 -0.00090 -0.09813 D34 -2.78348 0.00000 0.00000 0.00038 0.00038 -2.78311 D35 0.98646 0.00000 0.00000 0.00014 0.00014 0.98660 D36 -1.25621 0.00000 0.00000 0.00011 0.00011 -1.25610 D37 3.02079 -0.00001 0.00000 0.00011 0.00011 3.02091 D38 3.11374 0.00000 0.00000 0.00016 0.00016 3.11390 D39 0.87107 0.00000 0.00000 0.00013 0.00013 0.87120 D40 -1.13511 -0.00001 0.00000 0.00014 0.00014 -1.13498 D41 -1.13275 0.00000 0.00000 0.00016 0.00016 -1.13260 D42 2.90776 0.00000 0.00000 0.00013 0.00013 2.90789 D43 0.90158 -0.00001 0.00000 0.00013 0.00013 0.90171 D44 1.53621 0.00000 0.00000 -0.00116 -0.00116 1.53505 D45 -0.56894 0.00000 0.00000 -0.00116 -0.00116 -0.57010 D46 -2.74982 0.00000 0.00000 -0.00113 -0.00113 -2.75094 D47 -2.95584 0.00000 0.00000 -0.00020 -0.00020 -2.95603 D48 1.22220 0.00000 0.00000 -0.00019 -0.00019 1.22200 D49 -0.95868 0.00000 0.00000 -0.00017 -0.00017 -0.95884 D50 -1.16606 0.00000 0.00000 0.00008 0.00008 -1.16598 D51 3.01198 0.00000 0.00000 0.00008 0.00008 3.01206 D52 0.83111 0.00000 0.00000 0.00011 0.00011 0.83121 D53 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D54 -1.76632 0.00000 0.00000 0.00157 0.00157 -1.76475 D55 2.00992 0.00000 0.00000 -0.00048 -0.00048 2.00943 D56 1.76529 0.00000 0.00000 0.00154 0.00154 1.76683 D57 -0.00105 0.00001 0.00000 0.00318 0.00318 0.00213 D58 -2.50800 0.00001 0.00000 0.00112 0.00112 -2.50688 D59 -2.00963 -0.00001 0.00000 -0.00039 -0.00039 -2.01002 D60 2.50722 0.00000 0.00000 0.00124 0.00124 2.50846 D61 0.00027 0.00000 0.00000 -0.00081 -0.00081 -0.00054 D62 -1.91048 0.00000 0.00000 0.00013 0.00013 -1.91035 D63 0.09826 0.00000 0.00000 0.00078 0.00078 0.09904 D64 2.69565 -0.00001 0.00000 -0.00092 -0.00092 2.69473 D65 1.91051 0.00000 0.00000 -0.00023 -0.00023 1.91028 D66 -0.09869 0.00000 0.00000 0.00051 0.00051 -0.09818 D67 -2.69490 0.00000 0.00000 -0.00135 -0.00135 -2.69626 D68 -0.00046 0.00000 0.00000 0.00140 0.00140 0.00094 D69 2.08861 0.00000 0.00000 0.00156 0.00156 2.09017 D70 -2.16059 0.00001 0.00000 0.00151 0.00151 -2.15908 D71 -2.08960 0.00000 0.00000 0.00145 0.00145 -2.08815 D72 -0.00053 0.00000 0.00000 0.00162 0.00162 0.00109 D73 2.03345 0.00000 0.00000 0.00157 0.00157 2.03502 D74 2.15965 -0.00001 0.00000 0.00133 0.00133 2.16099 D75 -2.03446 0.00000 0.00000 0.00150 0.00150 -2.03296 D76 -0.00048 0.00000 0.00000 0.00145 0.00145 0.00097 D77 1.77105 0.00000 0.00000 -0.00072 -0.00072 1.77033 D78 -2.49243 0.00000 0.00000 -0.00079 -0.00079 -2.49321 D79 -0.42056 0.00000 0.00000 -0.00071 -0.00071 -0.42128 D80 -1.77036 0.00000 0.00000 -0.00137 -0.00137 -1.77173 D81 0.42128 0.00000 0.00000 -0.00147 -0.00147 0.41981 D82 2.49318 0.00000 0.00000 -0.00150 -0.00150 2.49168 D83 0.45484 0.00000 0.00000 0.00011 0.00011 0.45495 D84 -1.26704 0.00000 0.00000 0.00025 0.00025 -1.26679 D85 -0.45516 0.00000 0.00000 0.00085 0.00085 -0.45431 D86 1.26654 0.00000 0.00000 0.00126 0.00126 1.26780 D87 -0.15758 0.00000 0.00000 -0.00047 -0.00047 -0.15805 D88 -2.24011 0.00000 0.00000 -0.00044 -0.00044 -2.24055 D89 1.92805 0.00000 0.00000 -0.00054 -0.00054 1.92751 D90 0.15774 0.00000 0.00000 -0.00003 -0.00003 0.15772 D91 2.24025 0.00000 0.00000 0.00004 0.00004 2.24029 D92 -1.92785 0.00000 0.00000 -0.00008 -0.00008 -1.92793 D93 -0.48277 0.00000 0.00000 0.00021 0.00021 -0.48255 D94 -1.57604 -0.00001 0.00000 -0.00016 -0.00016 -1.57620 D95 1.57602 0.00001 0.00000 0.00022 0.00022 1.57625 D96 0.48275 0.00000 0.00000 -0.00015 -0.00015 0.48260 D97 -2.59491 0.00000 0.00000 0.00006 0.00006 -2.59485 D98 2.59500 0.00000 0.00000 -0.00032 -0.00032 2.59468 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001860 0.001800 NO RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-5.894850D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176795 1.364668 0.116518 2 6 0 -2.118573 0.703600 -0.657133 3 6 0 -2.118220 -0.704155 -0.657067 4 6 0 -1.175463 -1.364382 0.116338 5 6 0 0.739588 -0.694887 -0.997909 6 6 0 0.740074 0.694330 -0.998440 7 1 0 0.459595 1.344387 -1.810359 8 1 0 -1.073081 -2.444572 0.022580 9 1 0 0.460229 -1.344829 -1.810374 10 1 0 -1.074598 2.444815 0.022152 11 6 0 -0.729432 -0.778731 1.440649 12 1 0 -1.419301 -1.141507 2.215253 13 6 0 -0.729496 0.779447 1.440484 14 1 0 0.253363 -1.183086 1.706752 15 1 0 -1.418567 1.142312 2.215779 16 1 0 0.253534 1.183976 1.705549 17 1 0 -2.684246 1.243916 -1.413758 18 1 0 -2.683602 -1.244862 -1.413613 19 6 0 2.431665 -0.000061 0.334820 20 8 0 1.823104 -1.148061 -0.248843 21 8 0 1.823170 1.147802 -0.249363 22 1 0 3.508353 -0.000085 0.119517 23 1 0 2.264509 0.000263 1.420689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386540 0.000000 3 C 2.400988 1.407755 0.000000 4 C 2.729051 2.400889 1.386667 0.000000 5 C 3.025928 3.200153 2.878076 2.314560 0.000000 6 C 2.316651 2.878965 3.200334 3.024947 1.389218 7 H 2.528051 2.896116 3.488802 3.704458 2.212942 8 H 3.811810 3.386156 2.140861 1.089074 2.718191 9 H 3.705960 3.489448 2.896373 2.527467 1.077296 10 H 1.089066 2.140827 3.386222 3.811696 3.766898 11 C 2.558831 2.920224 2.516884 1.515166 2.848090 12 H 3.277867 3.484824 2.988308 2.124752 3.896752 13 C 1.515073 2.516999 2.920505 2.558955 3.205874 14 H 3.326447 3.843646 3.382517 2.145653 2.791047 15 H 2.124804 2.989331 3.486001 3.278760 4.284942 16 H 2.145580 3.382295 3.843464 3.325922 3.327922 17 H 2.151449 1.088305 2.165167 3.379473 3.956580 18 H 3.379558 2.165184 1.088293 2.151632 3.491921 19 C 3.864082 4.709966 4.709675 3.862704 2.263200 20 O 3.930229 4.374034 3.987196 3.028458 1.393009 21 O 3.029966 3.987598 4.373845 3.928945 2.264945 22 H 4.879875 5.723693 5.723384 4.878468 3.065527 23 H 3.924925 4.901371 4.901182 3.923900 2.942488 6 7 8 9 10 6 C 0.000000 7 H 1.077245 0.000000 8 H 3.765995 4.479394 0.000000 9 H 2.212628 2.689217 2.630626 0.000000 10 H 2.720080 2.631118 4.889387 4.480541 0.000000 11 C 3.206012 4.060846 2.214507 3.507836 3.538718 12 H 4.284976 5.090724 2.574036 4.447431 4.217845 13 C 2.848724 3.507289 3.538757 4.061536 2.214546 14 H 3.328609 4.335980 2.487416 3.526915 4.214620 15 H 3.897643 4.447259 4.218438 5.091725 2.574263 16 H 2.790704 3.525593 4.214102 4.335816 2.487463 17 H 3.492921 3.170350 4.273624 4.092264 2.468798 18 H 3.956563 4.091614 2.468954 3.170345 4.273643 19 C 2.263016 3.209111 4.284434 3.208866 4.285914 20 O 2.264786 3.241881 3.184729 2.081953 4.623729 21 O 1.392785 2.081992 4.622486 3.241539 3.186381 22 H 3.065194 3.850579 5.193694 3.850179 5.195234 23 H 2.942416 3.937519 4.367085 3.937572 4.368223 11 12 13 14 15 11 C 0.000000 12 H 1.098880 0.000000 13 C 1.558178 2.183154 0.000000 14 H 1.095537 1.748745 2.210983 0.000000 15 H 2.183150 2.283820 1.098897 2.908941 0.000000 16 H 2.211022 2.909647 1.095560 2.367063 1.748711 17 H 4.007497 4.523278 3.490483 4.925187 3.845232 18 H 3.490396 3.844191 4.007770 4.285587 4.524533 19 C 3.438273 4.434960 3.438468 2.833151 4.434784 20 O 3.083217 4.072469 3.617303 2.507920 4.672109 21 O 3.617105 4.672139 3.083403 3.423991 4.072569 22 H 4.506718 5.475101 4.506883 3.809694 5.474846 23 H 3.093689 3.937693 3.093798 2.350926 3.937193 16 17 18 19 20 16 H 0.000000 17 H 4.285350 0.000000 18 H 4.924956 2.488777 0.000000 19 C 2.832861 5.547752 5.547297 0.000000 20 O 3.423682 5.234003 4.655799 1.424399 0.000000 21 O 2.507339 4.656378 5.233671 1.424473 2.295863 22 H 3.809377 6.499751 6.499251 1.098004 2.072101 23 H 2.350817 5.837031 5.836729 1.098660 2.073842 21 22 23 21 O 0.000000 22 H 2.072091 0.000000 23 H 2.073813 1.800056 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 1.194922 -1.364568 0.077450 2 6 0 2.109884 -0.702873 -0.727222 3 6 0 2.109324 0.704882 -0.726286 4 6 0 1.193179 1.364482 0.078979 5 6 0 -0.758379 0.695337 -0.970238 6 6 0 -0.758676 -0.693880 -0.971598 7 1 0 -0.505735 -1.343399 -1.792939 8 1 0 1.087524 2.444711 -0.010603 9 1 0 -0.506768 1.345817 -1.791294 10 1 0 1.089750 -2.444674 -0.014062 11 6 0 0.792303 0.777956 1.417266 12 1 0 1.507933 1.140381 2.168304 13 6 0 0.792592 -0.780221 1.416149 14 1 0 -0.180986 1.181984 1.716718 15 1 0 1.507556 -1.143439 2.167464 16 1 0 -0.180846 -1.185077 1.714080 17 1 0 2.649710 -1.242636 -1.502884 18 1 0 2.648703 1.246140 -1.501200 19 6 0 -2.404288 -0.000580 0.418560 20 8 0 -1.815995 1.147876 -0.184661 21 8 0 -1.815738 -1.147987 -0.186578 22 1 0 -3.487645 -0.000607 0.239813 23 1 0 -2.200484 -0.001531 1.498151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100686 1.0127131 0.9486543 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 650.5294166571 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000583 0.000013 -0.000135 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668939 A.U. after 7 cycles NFock= 7 Conv=0.98D-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 0.000035304 0.000007880 -0.000008135 2 6 -0.000027476 -0.000005137 -0.000005507 3 6 0.000025376 -0.000002879 0.000006324 4 6 -0.000029223 0.000008842 0.000009520 5 6 0.000044116 -0.000000676 -0.000016002 6 6 -0.000050564 0.000007532 0.000015674 7 1 0.000011099 -0.000000019 -0.000010489 8 1 0.000008199 0.000001662 -0.000006411 9 1 -0.000012098 -0.000000191 0.000009639 10 1 -0.000009572 0.000001725 0.000004557 11 6 0.000000488 -0.000002737 -0.000006944 12 1 0.000000248 -0.000000383 0.000001727 13 6 -0.000000913 -0.000002080 0.000013517 14 1 0.000006213 -0.000001717 -0.000001402 15 1 0.000001165 -0.000000865 -0.000000496 16 1 -0.000003064 0.000000273 -0.000007269 17 1 -0.000000785 -0.000001121 0.000000963 18 1 0.000001486 -0.000000638 -0.000001509 19 6 0.000000834 -0.000002895 0.000000154 20 8 -0.000008656 -0.000002096 0.000003195 21 8 0.000011390 -0.000001080 -0.000003208 22 1 -0.000000111 -0.000003505 -0.000000388 23 1 -0.000003457 0.000000106 0.000002491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050564 RMS 0.000012215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016591 RMS 0.000003294 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 --- -0.03901 0.00090 0.00117 0.00218 0.00464 Eigenvalues --- 0.00512 0.01369 0.01412 0.01473 0.01492 Eigenvalues --- 0.01791 0.01984 0.02296 0.02351 0.02519 Eigenvalues --- 0.02900 0.03112 0.03310 0.03329 0.03728 Eigenvalues --- 0.04109 0.04285 0.04726 0.04991 0.05274 Eigenvalues --- 0.05288 0.05447 0.05457 0.06146 0.06462 Eigenvalues --- 0.08226 0.08330 0.08879 0.09346 0.11185 Eigenvalues --- 0.11771 0.12152 0.12715 0.15479 0.16202 Eigenvalues --- 0.16906 0.18909 0.23045 0.23906 0.25519 Eigenvalues --- 0.26020 0.27569 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32066 0.33292 0.33992 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40709 0.40981 0.43197 Eigenvectors required to have negative eigenvalues: R9 R2 D58 D60 D64 1 -0.56598 -0.56452 0.17133 -0.17097 -0.14930 D67 R12 D56 D54 D31 1 0.14889 0.13131 0.11587 -0.11553 0.10634 RFO step: Lambda0=2.243845422D-10 Lambda=-1.14249605D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031787 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62018 0.00002 0.00000 0.00012 0.00012 2.62030 R2 4.37784 -0.00001 0.00000 -0.00198 -0.00198 4.37586 R3 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R4 2.86307 0.00001 0.00000 0.00009 0.00009 2.86316 R5 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R6 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R7 2.62042 -0.00002 0.00000 -0.00012 -0.00012 2.62030 R8 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R9 4.37388 0.00000 0.00000 0.00204 0.00204 4.37592 R10 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R11 2.86325 0.00000 0.00000 -0.00009 -0.00009 2.86316 R12 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R13 2.03579 0.00000 0.00000 -0.00005 -0.00005 2.03575 R14 2.63241 0.00000 0.00000 -0.00021 -0.00021 2.63219 R15 2.03570 0.00000 0.00000 0.00005 0.00005 2.03575 R16 2.63198 0.00001 0.00000 0.00021 0.00021 2.63220 R17 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R18 2.94453 0.00000 0.00000 0.00000 0.00000 2.94453 R19 2.07026 0.00000 0.00000 0.00002 0.00002 2.07029 R20 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R21 2.07031 0.00000 0.00000 -0.00002 -0.00002 2.07029 R22 4.44261 0.00000 0.00000 -0.00115 -0.00115 4.44146 R23 4.44240 0.00000 0.00000 -0.00086 -0.00086 4.44154 R24 2.69172 0.00000 0.00000 0.00006 0.00006 2.69178 R25 2.69186 0.00000 0.00000 -0.00008 -0.00008 2.69178 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 A1 1.72695 0.00000 0.00000 0.00041 0.00041 1.72736 A2 2.08089 0.00000 0.00000 -0.00007 -0.00007 2.08082 A3 2.09897 0.00000 0.00000 -0.00021 -0.00021 2.09877 A4 1.73923 0.00000 0.00000 0.00002 0.00002 1.73925 A5 1.63536 0.00000 0.00000 0.00042 0.00042 1.63578 A6 2.01653 0.00000 0.00000 -0.00010 -0.00010 2.01643 A7 2.06756 -0.00001 0.00000 -0.00015 -0.00015 2.06741 A8 2.09932 0.00000 0.00000 0.00007 0.00007 2.09939 A9 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A10 2.06726 0.00001 0.00000 0.00015 0.00015 2.06741 A11 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A12 2.09945 0.00000 0.00000 -0.00007 -0.00007 2.09938 A13 1.72774 0.00000 0.00000 -0.00039 -0.00039 1.72735 A14 2.08075 0.00000 0.00000 0.00006 0.00006 2.08082 A15 2.09855 0.00000 0.00000 0.00023 0.00023 2.09878 A16 1.73926 0.00000 0.00000 0.00001 0.00001 1.73927 A17 1.63624 0.00000 0.00000 -0.00049 -0.00049 1.63575 A18 2.01634 0.00000 0.00000 0.00009 0.00009 2.01643 A19 1.86474 0.00000 0.00000 -0.00045 -0.00045 1.86429 A20 1.54479 0.00000 0.00000 -0.00064 -0.00064 1.54415 A21 1.86565 0.00000 0.00000 -0.00010 -0.00010 1.86554 A22 2.21819 0.00000 0.00000 0.00034 0.00034 2.21853 A23 1.90208 0.00001 0.00000 0.00020 0.00020 1.90228 A24 1.99432 0.00000 0.00000 0.00021 0.00021 1.99453 A25 1.86386 0.00000 0.00000 0.00044 0.00044 1.86430 A26 1.54349 0.00000 0.00000 0.00067 0.00067 1.54416 A27 1.86544 0.00000 0.00000 0.00010 0.00010 1.86554 A28 2.21886 0.00000 0.00000 -0.00033 -0.00033 2.21853 A29 1.90250 -0.00001 0.00000 -0.00022 -0.00022 1.90228 A30 1.99474 0.00000 0.00000 -0.00022 -0.00022 1.99453 A31 1.87937 0.00000 0.00000 0.00010 0.00010 1.87947 A32 1.96754 0.00000 0.00000 -0.00003 -0.00003 1.96752 A33 1.91104 0.00000 0.00000 -0.00005 -0.00005 1.91100 A34 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A35 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A36 1.94890 0.00000 0.00000 0.00002 0.00002 1.94892 A37 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A38 1.87953 0.00000 0.00000 -0.00007 -0.00007 1.87946 A39 1.91103 0.00000 0.00000 -0.00002 -0.00002 1.91101 A40 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A41 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A42 1.84421 0.00000 0.00000 0.00006 0.00006 1.84427 A43 2.15567 0.00000 0.00000 0.00009 0.00009 2.15576 A44 2.15595 0.00000 0.00000 -0.00023 -0.00023 2.15572 A45 1.87434 0.00000 0.00000 -0.00001 -0.00001 1.87433 A46 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A47 1.91795 0.00000 0.00000 -0.00007 -0.00007 1.91789 A48 1.91610 0.00000 0.00000 0.00005 0.00005 1.91615 A49 1.91782 0.00000 0.00000 0.00007 0.00007 1.91789 A50 1.92090 0.00000 0.00000 0.00001 0.00001 1.92091 A51 1.86551 0.00000 0.00000 -0.00005 -0.00005 1.86546 A52 1.86543 0.00000 0.00000 0.00002 0.00002 1.86546 A53 1.05516 0.00000 0.00000 0.00027 0.00027 1.05543 A54 1.82376 0.00000 0.00000 0.00007 0.00007 1.82383 A55 1.82354 0.00000 0.00000 0.00031 0.00031 1.82385 D1 1.13873 0.00000 0.00000 0.00010 0.00010 1.13883 D2 -1.76033 0.00000 0.00000 0.00037 0.00037 -1.75996 D3 2.99596 0.00000 0.00000 0.00036 0.00036 2.99632 D4 0.09691 0.00000 0.00000 0.00063 0.00063 0.09753 D5 -0.60034 0.00000 0.00000 -0.00060 -0.00060 -0.60093 D6 2.78379 0.00000 0.00000 -0.00033 -0.00033 2.78346 D7 -0.98643 0.00000 0.00000 -0.00009 -0.00009 -0.98651 D8 1.25632 0.00000 0.00000 -0.00010 -0.00010 1.25622 D9 -3.02068 0.00000 0.00000 -0.00010 -0.00010 -3.02079 D10 -3.11363 0.00000 0.00000 -0.00014 -0.00014 -3.11377 D11 -0.87088 0.00000 0.00000 -0.00015 -0.00015 -0.87103 D12 1.13529 0.00000 0.00000 -0.00015 -0.00015 1.13514 D13 1.13287 0.00000 0.00000 -0.00013 -0.00013 1.13274 D14 -2.90756 0.00000 0.00000 -0.00015 -0.00015 -2.90771 D15 -0.90139 0.00000 0.00000 -0.00015 -0.00015 -0.90153 D16 0.56837 0.00000 0.00000 0.00088 0.00088 0.56924 D17 -1.53683 0.00000 0.00000 0.00089 0.00089 -1.53594 D18 2.74920 0.00000 0.00000 0.00087 0.00087 2.75007 D19 -1.22235 0.00000 0.00000 0.00018 0.00018 -1.22217 D20 2.95564 0.00000 0.00000 0.00019 0.00019 2.95583 D21 0.95848 0.00000 0.00000 0.00017 0.00017 0.95865 D22 -3.01196 0.00000 0.00000 -0.00004 -0.00004 -3.01200 D23 1.16603 0.00000 0.00000 -0.00003 -0.00003 1.16601 D24 -0.83112 0.00000 0.00000 -0.00005 -0.00005 -0.83117 D25 -0.00053 0.00001 0.00000 0.00053 0.00053 0.00000 D26 -2.90031 0.00000 0.00000 0.00026 0.00026 -2.90006 D27 2.89978 0.00000 0.00000 0.00027 0.00027 2.90005 D28 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 -1.13892 0.00000 0.00000 0.00011 0.00011 -1.13881 D30 -2.99665 0.00000 0.00000 0.00033 0.00033 -2.99631 D31 0.60157 0.00000 0.00000 -0.00065 -0.00065 0.60092 D32 1.75959 0.00000 0.00000 0.00039 0.00039 1.75998 D33 -0.09813 0.00000 0.00000 0.00061 0.00061 -0.09752 D34 -2.78311 0.00000 0.00000 -0.00037 -0.00037 -2.78348 D35 0.98660 0.00000 0.00000 -0.00010 -0.00010 0.98650 D36 -1.25610 0.00000 0.00000 -0.00014 -0.00014 -1.25623 D37 3.02091 0.00000 0.00000 -0.00014 -0.00014 3.02077 D38 3.11390 0.00000 0.00000 -0.00015 -0.00015 3.11376 D39 0.87120 0.00000 0.00000 -0.00018 -0.00018 0.87102 D40 -1.13498 0.00000 0.00000 -0.00018 -0.00018 -1.13516 D41 -1.13260 0.00000 0.00000 -0.00016 -0.00016 -1.13275 D42 2.90789 0.00000 0.00000 -0.00019 -0.00019 2.90769 D43 0.90171 0.00000 0.00000 -0.00019 -0.00019 0.90152 D44 1.53505 0.00000 0.00000 0.00097 0.00097 1.53602 D45 -0.57010 0.00000 0.00000 0.00093 0.00093 -0.56917 D46 -2.75094 0.00000 0.00000 0.00095 0.00095 -2.74999 D47 -2.95603 0.00000 0.00000 0.00025 0.00025 -2.95578 D48 1.22200 0.00000 0.00000 0.00021 0.00021 1.22221 D49 -0.95884 0.00000 0.00000 0.00024 0.00024 -0.95860 D50 -1.16598 0.00000 0.00000 0.00003 0.00003 -1.16595 D51 3.01206 0.00000 0.00000 -0.00001 -0.00001 3.01204 D52 0.83121 0.00000 0.00000 0.00001 0.00001 0.83122 D53 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00000 D54 -1.76475 -0.00001 0.00000 -0.00107 -0.00107 -1.76582 D55 2.00943 0.00000 0.00000 0.00029 0.00029 2.00972 D56 1.76683 0.00000 0.00000 -0.00102 -0.00102 1.76581 D57 0.00213 -0.00001 0.00000 -0.00214 -0.00214 -0.00001 D58 -2.50688 0.00000 0.00000 -0.00078 -0.00078 -2.50766 D59 -2.01002 0.00000 0.00000 0.00030 0.00030 -2.00972 D60 2.50846 0.00000 0.00000 -0.00082 -0.00082 2.50765 D61 -0.00054 0.00001 0.00000 0.00054 0.00054 0.00000 D62 -1.91035 0.00000 0.00000 0.00023 0.00023 -1.91011 D63 0.09904 0.00000 0.00000 -0.00024 -0.00024 0.09880 D64 2.69473 0.00000 0.00000 0.00095 0.00095 2.69568 D65 1.91028 0.00000 0.00000 -0.00016 -0.00016 1.91012 D66 -0.09818 -0.00001 0.00000 -0.00062 -0.00062 -0.09880 D67 -2.69626 0.00000 0.00000 0.00059 0.00059 -2.69567 D68 0.00094 0.00000 0.00000 -0.00098 -0.00098 -0.00005 D69 2.09017 0.00000 0.00000 -0.00104 -0.00104 2.08913 D70 -2.15908 0.00000 0.00000 -0.00097 -0.00097 -2.16005 D71 -2.08815 0.00000 0.00000 -0.00109 -0.00109 -2.08923 D72 0.00109 0.00000 0.00000 -0.00115 -0.00115 -0.00006 D73 2.03502 0.00000 0.00000 -0.00107 -0.00107 2.03395 D74 2.16099 0.00000 0.00000 -0.00104 -0.00104 2.15994 D75 -2.03296 0.00000 0.00000 -0.00111 -0.00111 -2.03407 D76 0.00097 0.00000 0.00000 -0.00103 -0.00103 -0.00006 D77 1.77033 0.00000 0.00000 0.00093 0.00093 1.77126 D78 -2.49321 0.00000 0.00000 0.00101 0.00101 -2.49221 D79 -0.42128 0.00000 0.00000 0.00099 0.00099 -0.42029 D80 -1.77173 0.00000 0.00000 0.00054 0.00054 -1.77120 D81 0.41981 0.00000 0.00000 0.00055 0.00055 0.42037 D82 2.49168 0.00000 0.00000 0.00060 0.00060 2.49228 D83 0.45495 0.00000 0.00000 -0.00054 -0.00054 0.45441 D84 -1.26679 0.00000 0.00000 -0.00091 -0.00091 -1.26770 D85 -0.45431 0.00000 0.00000 -0.00014 -0.00014 -0.45444 D86 1.26780 0.00000 0.00000 -0.00018 -0.00018 1.26762 D87 -0.15805 0.00000 0.00000 -0.00014 -0.00014 -0.15819 D88 -2.24055 0.00000 0.00000 -0.00017 -0.00017 -2.24072 D89 1.92751 0.00000 0.00000 -0.00011 -0.00011 1.92741 D90 0.15772 0.00000 0.00000 0.00047 0.00047 0.15819 D91 2.24029 0.00000 0.00000 0.00043 0.00043 2.24072 D92 -1.92793 0.00000 0.00000 0.00052 0.00052 -1.92741 D93 -0.48255 0.00000 0.00000 0.00016 0.00016 -0.48240 D94 -1.57620 0.00000 0.00000 -0.00019 -0.00019 -1.57639 D95 1.57625 0.00000 0.00000 0.00014 0.00014 1.57639 D96 0.48260 0.00000 0.00000 -0.00020 -0.00020 0.48240 D97 -2.59485 0.00000 0.00000 0.00026 0.00026 -2.59460 D98 2.59468 0.00000 0.00000 -0.00008 -0.00008 2.59460 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001219 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-5.701241D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3865 -DE/DX = 0.0 ! ! R2 R(1,6) 2.3167 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5151 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0883 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3867 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,5) 2.3146 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R11 R(4,11) 1.5152 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3892 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0773 -DE/DX = 0.0 ! ! R14 R(5,20) 1.393 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0772 -DE/DX = 0.0 ! ! R16 R(6,21) 1.3928 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5582 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0955 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0956 -DE/DX = 0.0 ! ! R22 R(14,23) 2.3509 -DE/DX = 0.0 ! ! R23 R(16,23) 2.3508 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4244 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(19,22) 1.098 -DE/DX = 0.0 ! ! R27 R(19,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,6) 98.9467 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.2264 -DE/DX = 0.0 ! ! A3 A(2,1,13) 120.2623 -DE/DX = 0.0 ! ! A4 A(6,1,10) 99.6505 -DE/DX = 0.0 ! ! A5 A(6,1,13) 93.6992 -DE/DX = 0.0 ! ! A6 A(10,1,13) 115.5385 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4622 -DE/DX = 0.0 ! ! A8 A(1,2,17) 120.2822 -DE/DX = 0.0 ! ! A9 A(3,2,17) 119.7778 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.4455 -DE/DX = 0.0 ! ! A11 A(2,3,18) 119.7803 -DE/DX = 0.0 ! ! A12 A(4,3,18) 120.2896 -DE/DX = 0.0 ! ! A13 A(3,4,5) 98.9921 -DE/DX = 0.0 ! ! A14 A(3,4,8) 119.2183 -DE/DX = 0.0 ! ! A15 A(3,4,11) 120.238 -DE/DX = 0.0 ! ! A16 A(5,4,8) 99.6523 -DE/DX = 0.0 ! ! A17 A(5,4,11) 93.7497 -DE/DX = 0.0 ! ! A18 A(8,4,11) 115.5275 -DE/DX = 0.0 ! ! A19 A(4,5,6) 106.8416 -DE/DX = 0.0 ! ! A20 A(4,5,9) 88.5101 -DE/DX = 0.0 ! ! A21 A(4,5,20) 106.8937 -DE/DX = 0.0 ! ! A22 A(6,5,9) 127.0931 -DE/DX = 0.0 ! ! A23 A(6,5,20) 108.9809 -DE/DX = 0.0 ! ! A24 A(9,5,20) 114.2661 -DE/DX = 0.0 ! ! A25 A(1,6,5) 106.7911 -DE/DX = 0.0 ! ! A26 A(1,6,7) 88.4353 -DE/DX = 0.0 ! ! A27 A(1,6,21) 106.8816 -DE/DX = 0.0 ! ! A28 A(5,6,7) 127.1311 -DE/DX = 0.0 ! ! A29 A(5,6,21) 109.0051 -DE/DX = 0.0 ! ! A30 A(7,6,21) 114.2903 -DE/DX = 0.0 ! ! A31 A(4,11,12) 107.6799 -DE/DX = 0.0 ! ! A32 A(4,11,13) 112.732 -DE/DX = 0.0 ! ! A33 A(4,11,14) 109.4947 -DE/DX = 0.0 ! ! A34 A(12,11,13) 109.2798 -DE/DX = 0.0 ! ! A35 A(12,11,14) 105.6713 -DE/DX = 0.0 ! ! A36 A(13,11,14) 111.6635 -DE/DX = 0.0 ! ! A37 A(1,13,11) 112.7289 -DE/DX = 0.0 ! ! A38 A(1,13,15) 107.6892 -DE/DX = 0.0 ! ! A39 A(1,13,16) 109.494 -DE/DX = 0.0 ! ! A40 A(11,13,15) 109.2785 -DE/DX = 0.0 ! ! A41 A(11,13,16) 111.6652 -DE/DX = 0.0 ! ! A42 A(15,13,16) 105.6657 -DE/DX = 0.0 ! ! A43 A(11,14,23) 123.5107 -DE/DX = 0.0 ! ! A44 A(13,16,23) 123.5267 -DE/DX = 0.0 ! ! A45 A(20,19,21) 107.3916 -DE/DX = 0.0 ! ! A46 A(20,19,22) 109.7904 -DE/DX = 0.0 ! ! A47 A(20,19,23) 109.8905 -DE/DX = 0.0 ! ! A48 A(21,19,22) 109.7844 -DE/DX = 0.0 ! ! A49 A(21,19,23) 109.883 -DE/DX = 0.0 ! ! A50 A(22,19,23) 110.0595 -DE/DX = 0.0 ! ! A51 A(5,20,19) 106.8859 -DE/DX = 0.0 ! ! A52 A(6,21,19) 106.8814 -DE/DX = 0.0 ! ! A53 A(14,23,16) 60.4562 -DE/DX = 0.0 ! ! A54 A(14,23,19) 104.4936 -DE/DX = 0.0 ! ! A55 A(16,23,19) 104.4813 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 65.2443 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -100.8594 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 171.6561 -DE/DX = 0.0 ! ! D4 D(10,1,2,17) 5.5524 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -34.3968 -DE/DX = 0.0 ! ! D6 D(13,1,2,17) 159.4996 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -56.5181 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 71.982 -DE/DX = 0.0 ! ! D9 D(2,1,6,21) -173.0725 -DE/DX = 0.0 ! ! D10 D(10,1,6,5) -178.3981 -DE/DX = 0.0 ! ! D11 D(10,1,6,7) -49.8979 -DE/DX = 0.0 ! ! D12 D(10,1,6,21) 65.0476 -DE/DX = 0.0 ! ! D13 D(13,1,6,5) 64.9088 -DE/DX = 0.0 ! ! D14 D(13,1,6,7) -166.5911 -DE/DX = 0.0 ! ! D15 D(13,1,6,21) -51.6456 -DE/DX = 0.0 ! ! D16 D(2,1,13,11) 32.5651 -DE/DX = 0.0 ! ! D17 D(2,1,13,15) -88.0537 -DE/DX = 0.0 ! ! D18 D(2,1,13,16) 157.5176 -DE/DX = 0.0 ! ! D19 D(6,1,13,11) -70.0354 -DE/DX = 0.0 ! ! D20 D(6,1,13,15) 169.3458 -DE/DX = 0.0 ! ! D21 D(6,1,13,16) 54.9171 -DE/DX = 0.0 ! ! D22 D(10,1,13,11) -172.5725 -DE/DX = 0.0 ! ! D23 D(10,1,13,15) 66.8088 -DE/DX = 0.0 ! ! D24 D(10,1,13,16) -47.62 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0304 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) -166.1758 -DE/DX = 0.0 ! ! D27 D(17,2,3,4) 166.1452 -DE/DX = 0.0 ! ! D28 D(17,2,3,18) -0.0002 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -65.2554 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) -171.6952 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) 34.4673 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) 100.8171 -DE/DX = 0.0 ! ! D33 D(18,3,4,8) -5.6227 -DE/DX = 0.0 ! ! D34 D(18,3,4,11) -159.4602 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 56.5282 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) -71.9692 -DE/DX = 0.0 ! ! D37 D(3,4,5,20) 173.0853 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) 178.4136 -DE/DX = 0.0 ! ! D39 D(8,4,5,9) 49.9162 -DE/DX = 0.0 ! ! D40 D(8,4,5,20) -65.0293 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) -64.8929 -DE/DX = 0.0 ! ! D42 D(11,4,5,9) 166.6097 -DE/DX = 0.0 ! ! D43 D(11,4,5,20) 51.6642 -DE/DX = 0.0 ! ! D44 D(3,4,11,12) 87.9518 -DE/DX = 0.0 ! ! D45 D(3,4,11,13) -32.6643 -DE/DX = 0.0 ! ! D46 D(3,4,11,14) -157.6174 -DE/DX = 0.0 ! ! D47 D(5,4,11,12) -169.3683 -DE/DX = 0.0 ! ! D48 D(5,4,11,13) 70.0156 -DE/DX = 0.0 ! ! D49 D(5,4,11,14) -54.9375 -DE/DX = 0.0 ! ! D50 D(8,4,11,12) -66.8058 -DE/DX = 0.0 ! ! D51 D(8,4,11,13) 172.5781 -DE/DX = 0.0 ! ! D52 D(8,4,11,14) 47.625 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -0.0024 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) -101.1125 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) 115.1321 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) 101.232 -DE/DX = 0.0 ! ! D57 D(9,5,6,7) 0.1219 -DE/DX = 0.0 ! ! D58 D(9,5,6,21) -143.6335 -DE/DX = 0.0 ! ! D59 D(20,5,6,1) -115.1656 -DE/DX = 0.0 ! ! D60 D(20,5,6,7) 143.7244 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) -0.031 -DE/DX = 0.0 ! ! D62 D(4,5,20,19) -109.4548 -DE/DX = 0.0 ! ! D63 D(6,5,20,19) 5.6746 -DE/DX = 0.0 ! ! D64 D(9,5,20,19) 154.3967 -DE/DX = 0.0 ! ! D65 D(1,6,21,19) 109.4511 -DE/DX = 0.0 ! ! D66 D(5,6,21,19) -5.6251 -DE/DX = 0.0 ! ! D67 D(7,6,21,19) -154.4841 -DE/DX = 0.0 ! ! D68 D(4,11,13,1) 0.0536 -DE/DX = 0.0 ! ! D69 D(4,11,13,15) 119.7581 -DE/DX = 0.0 ! ! D70 D(4,11,13,16) -123.7063 -DE/DX = 0.0 ! ! D71 D(12,11,13,1) -119.6421 -DE/DX = 0.0 ! ! D72 D(12,11,13,15) 0.0624 -DE/DX = 0.0 ! ! D73 D(12,11,13,16) 116.598 -DE/DX = 0.0 ! ! D74 D(14,11,13,1) 123.8155 -DE/DX = 0.0 ! ! D75 D(14,11,13,15) -116.4801 -DE/DX = 0.0 ! ! D76 D(14,11,13,16) 0.0556 -DE/DX = 0.0 ! ! D77 D(4,11,14,23) 101.4325 -DE/DX = 0.0 ! ! D78 D(12,11,14,23) -142.8507 -DE/DX = 0.0 ! ! D79 D(13,11,14,23) -24.1373 -DE/DX = 0.0 ! ! D80 D(1,13,16,23) -101.5129 -DE/DX = 0.0 ! ! D81 D(11,13,16,23) 24.0535 -DE/DX = 0.0 ! ! D82 D(15,13,16,23) 142.7628 -DE/DX = 0.0 ! ! D83 D(11,14,23,16) 26.0668 -DE/DX = 0.0 ! ! D84 D(11,14,23,19) -72.5817 -DE/DX = 0.0 ! ! D85 D(13,16,23,14) -26.0298 -DE/DX = 0.0 ! ! D86 D(13,16,23,19) 72.6396 -DE/DX = 0.0 ! ! D87 D(21,19,20,5) -9.0554 -DE/DX = 0.0 ! ! D88 D(22,19,20,5) -128.3741 -DE/DX = 0.0 ! ! D89 D(23,19,20,5) 110.4383 -DE/DX = 0.0 ! ! D90 D(20,19,21,6) 9.0364 -DE/DX = 0.0 ! ! D91 D(22,19,21,6) 128.359 -DE/DX = 0.0 ! ! D92 D(23,19,21,6) -110.4621 -DE/DX = 0.0 ! ! D93 D(20,19,23,14) -27.6483 -DE/DX = 0.0 ! ! D94 D(20,19,23,16) -90.3098 -DE/DX = 0.0 ! ! D95 D(21,19,23,14) 90.3123 -DE/DX = 0.0 ! ! D96 D(21,19,23,16) 27.6508 -DE/DX = 0.0 ! ! D97 D(22,19,23,14) -148.6742 -DE/DX = 0.0 ! ! D98 D(22,19,23,16) 148.6643 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176795 1.364668 0.116518 2 6 0 -2.118573 0.703600 -0.657133 3 6 0 -2.118220 -0.704155 -0.657067 4 6 0 -1.175463 -1.364382 0.116338 5 6 0 0.739588 -0.694887 -0.997909 6 6 0 0.740074 0.694330 -0.998440 7 1 0 0.459595 1.344387 -1.810359 8 1 0 -1.073081 -2.444572 0.022580 9 1 0 0.460229 -1.344829 -1.810374 10 1 0 -1.074598 2.444815 0.022152 11 6 0 -0.729432 -0.778731 1.440649 12 1 0 -1.419301 -1.141507 2.215253 13 6 0 -0.729496 0.779447 1.440484 14 1 0 0.253363 -1.183086 1.706752 15 1 0 -1.418567 1.142312 2.215779 16 1 0 0.253534 1.183976 1.705549 17 1 0 -2.684246 1.243916 -1.413758 18 1 0 -2.683602 -1.244862 -1.413613 19 6 0 2.431665 -0.000061 0.334820 20 8 0 1.823104 -1.148061 -0.248843 21 8 0 1.823170 1.147802 -0.249363 22 1 0 3.508353 -0.000085 0.119517 23 1 0 2.264509 0.000263 1.420689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386540 0.000000 3 C 2.400988 1.407755 0.000000 4 C 2.729051 2.400889 1.386667 0.000000 5 C 3.025928 3.200153 2.878076 2.314560 0.000000 6 C 2.316651 2.878965 3.200334 3.024947 1.389218 7 H 2.528051 2.896116 3.488802 3.704458 2.212942 8 H 3.811810 3.386156 2.140861 1.089074 2.718191 9 H 3.705960 3.489448 2.896373 2.527467 1.077296 10 H 1.089066 2.140827 3.386222 3.811696 3.766898 11 C 2.558831 2.920224 2.516884 1.515166 2.848090 12 H 3.277867 3.484824 2.988308 2.124752 3.896752 13 C 1.515073 2.516999 2.920505 2.558955 3.205874 14 H 3.326447 3.843646 3.382517 2.145653 2.791047 15 H 2.124804 2.989331 3.486001 3.278760 4.284942 16 H 2.145580 3.382295 3.843464 3.325922 3.327922 17 H 2.151449 1.088305 2.165167 3.379473 3.956580 18 H 3.379558 2.165184 1.088293 2.151632 3.491921 19 C 3.864082 4.709966 4.709675 3.862704 2.263200 20 O 3.930229 4.374034 3.987196 3.028458 1.393009 21 O 3.029966 3.987598 4.373845 3.928945 2.264945 22 H 4.879875 5.723693 5.723384 4.878468 3.065527 23 H 3.924925 4.901371 4.901182 3.923900 2.942488 6 7 8 9 10 6 C 0.000000 7 H 1.077245 0.000000 8 H 3.765995 4.479394 0.000000 9 H 2.212628 2.689217 2.630626 0.000000 10 H 2.720080 2.631118 4.889387 4.480541 0.000000 11 C 3.206012 4.060846 2.214507 3.507836 3.538718 12 H 4.284976 5.090724 2.574036 4.447431 4.217845 13 C 2.848724 3.507289 3.538757 4.061536 2.214546 14 H 3.328609 4.335980 2.487416 3.526915 4.214620 15 H 3.897643 4.447259 4.218438 5.091725 2.574263 16 H 2.790704 3.525593 4.214102 4.335816 2.487463 17 H 3.492921 3.170350 4.273624 4.092264 2.468798 18 H 3.956563 4.091614 2.468954 3.170345 4.273643 19 C 2.263016 3.209111 4.284434 3.208866 4.285914 20 O 2.264786 3.241881 3.184729 2.081953 4.623729 21 O 1.392785 2.081992 4.622486 3.241539 3.186381 22 H 3.065194 3.850579 5.193694 3.850179 5.195234 23 H 2.942416 3.937519 4.367085 3.937572 4.368223 11 12 13 14 15 11 C 0.000000 12 H 1.098880 0.000000 13 C 1.558178 2.183154 0.000000 14 H 1.095537 1.748745 2.210983 0.000000 15 H 2.183150 2.283820 1.098897 2.908941 0.000000 16 H 2.211022 2.909647 1.095560 2.367063 1.748711 17 H 4.007497 4.523278 3.490483 4.925187 3.845232 18 H 3.490396 3.844191 4.007770 4.285587 4.524533 19 C 3.438273 4.434960 3.438468 2.833151 4.434784 20 O 3.083217 4.072469 3.617303 2.507920 4.672109 21 O 3.617105 4.672139 3.083403 3.423991 4.072569 22 H 4.506718 5.475101 4.506883 3.809694 5.474846 23 H 3.093689 3.937693 3.093798 2.350926 3.937193 16 17 18 19 20 16 H 0.000000 17 H 4.285350 0.000000 18 H 4.924956 2.488777 0.000000 19 C 2.832861 5.547752 5.547297 0.000000 20 O 3.423682 5.234003 4.655799 1.424399 0.000000 21 O 2.507339 4.656378 5.233671 1.424473 2.295863 22 H 3.809377 6.499751 6.499251 1.098004 2.072101 23 H 2.350817 5.837031 5.836729 1.098660 2.073842 21 22 23 21 O 0.000000 22 H 2.072091 0.000000 23 H 2.073813 1.800056 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 1.194922 -1.364568 0.077450 2 6 0 2.109884 -0.702873 -0.727222 3 6 0 2.109324 0.704882 -0.726286 4 6 0 1.193179 1.364482 0.078979 5 6 0 -0.758379 0.695337 -0.970238 6 6 0 -0.758676 -0.693880 -0.971598 7 1 0 -0.505735 -1.343399 -1.792939 8 1 0 1.087524 2.444711 -0.010603 9 1 0 -0.506768 1.345817 -1.791294 10 1 0 1.089750 -2.444674 -0.014062 11 6 0 0.792303 0.777956 1.417266 12 1 0 1.507933 1.140381 2.168304 13 6 0 0.792592 -0.780221 1.416149 14 1 0 -0.180986 1.181984 1.716718 15 1 0 1.507556 -1.143439 2.167464 16 1 0 -0.180846 -1.185077 1.714080 17 1 0 2.649710 -1.242636 -1.502884 18 1 0 2.648703 1.246140 -1.501200 19 6 0 -2.404288 -0.000580 0.418560 20 8 0 -1.815995 1.147876 -0.184661 21 8 0 -1.815738 -1.147987 -0.186578 22 1 0 -3.487645 -0.000607 0.239813 23 1 0 -2.200484 -0.001531 1.498151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100686 1.0127131 0.9486543 ********************************************************************** 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 -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22885 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84205 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02722 1.09207 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42711 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93560 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16026 2.23009 2.25487 Alpha virt. eigenvalues -- 2.26204 2.27985 2.29195 2.30957 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52228 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10574 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36205 4.37018 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 2 2S -0.00015 0.00003 0.00012 -0.00042 0.00084 3 2PX -0.00002 -0.00002 -0.00003 0.00010 -0.00008 4 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 5 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 6 3S 0.00109 -0.00038 -0.00079 0.00151 -0.00367 7 3PX 0.00008 0.00010 0.00019 -0.00091 0.00075 8 3PY 0.00044 -0.00022 -0.00067 0.00038 -0.00136 9 3PZ -0.00015 -0.00018 -0.00037 0.00000 0.00002 10 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 11 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 12 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 13 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 14 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 17 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 18 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 19 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 20 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 21 3S -0.00111 0.00037 0.00019 0.00040 0.00110 22 3PX 0.00043 -0.00016 -0.00024 0.00002 -0.00054 23 3PY -0.00010 0.00025 0.00025 -0.00018 0.00035 24 3PZ -0.00024 0.00015 0.00019 -0.00007 0.00056 25 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00003 26 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 27 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 28 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 29 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 31 3 C 1S 0.00000 0.00002 -0.00002 -0.00008 -0.00004 32 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 33 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 34 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 35 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 36 3S 0.00043 -0.00109 0.00019 0.00041 -0.00109 37 3PX -0.00018 0.00043 -0.00024 0.00001 0.00054 38 3PY -0.00025 0.00009 -0.00025 0.00017 0.00036 39 3PZ 0.00016 -0.00024 0.00019 -0.00006 -0.00056 40 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 41 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 42 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 43 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 44 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 45 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 46 4 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 47 2S 0.00004 -0.00015 0.00012 -0.00040 -0.00085 48 2PX -0.00002 -0.00002 -0.00003 0.00010 0.00008 49 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 50 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 51 3S -0.00044 0.00106 -0.00080 0.00145 0.00370 52 3PX 0.00010 0.00009 0.00019 -0.00090 -0.00077 53 3PY 0.00024 -0.00043 0.00067 -0.00036 -0.00137 54 3PZ -0.00017 -0.00016 -0.00037 0.00000 -0.00002 55 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 56 4YY 0.00000 -0.00002 0.00004 -0.00019 -0.00028 57 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 58 4XY -0.00001 -0.00002 -0.00002 0.00007 0.00010 59 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 60 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 61 5 C 1S -0.00001 0.00001 -0.00012 0.69589 0.70846 62 2S 0.00005 0.00031 -0.00038 0.03429 0.03591 63 2PX 0.00005 -0.00026 -0.00006 -0.00040 -0.00036 64 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 65 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 66 3S 0.00033 -0.00223 0.00089 -0.00700 -0.01906 67 3PX -0.00042 0.00102 -0.00066 -0.00005 0.00024 68 3PY -0.00004 -0.00064 -0.00057 -0.00051 0.00480 69 3PZ 0.00045 -0.00086 0.00080 -0.00078 -0.00265 70 4XX -0.00004 0.00012 0.00007 -0.00634 -0.00617 71 4YY -0.00011 0.00010 -0.00003 -0.00640 -0.00595 72 4ZZ -0.00004 0.00005 -0.00003 -0.00629 -0.00610 73 4XY -0.00002 -0.00008 0.00004 -0.00009 0.00002 74 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 75 4YZ 0.00002 0.00007 0.00000 -0.00007 -0.00001 76 6 C 1S 0.00001 -0.00001 -0.00012 0.70813 -0.69623 77 2S 0.00030 0.00007 -0.00038 0.03491 -0.03530 78 2PX -0.00026 0.00003 -0.00006 -0.00041 0.00036 79 2PY -0.00015 -0.00002 -0.00014 -0.00024 -0.00010 80 2PZ 0.00021 -0.00003 0.00002 0.00061 -0.00066 81 3S -0.00225 0.00022 0.00089 -0.00731 0.01892 82 3PX 0.00104 -0.00037 -0.00066 -0.00005 -0.00024 83 3PY 0.00064 0.00007 0.00057 0.00043 0.00480 84 3PZ -0.00088 0.00040 0.00081 -0.00082 0.00264 85 4XX 0.00012 -0.00003 0.00007 -0.00644 0.00606 86 4YY 0.00010 -0.00011 -0.00003 -0.00650 0.00584 87 4ZZ 0.00006 -0.00003 -0.00003 -0.00640 0.00599 88 4XY 0.00008 0.00003 -0.00004 0.00009 0.00002 89 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 90 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 91 7 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 92 2S 0.00003 0.00012 0.00039 0.00140 -0.00069 93 8 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 94 2S -0.00005 0.00009 -0.00025 -0.00007 0.00000 95 9 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 96 2S 0.00011 0.00004 0.00039 0.00139 0.00071 97 10 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 98 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 99 11 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 100 2S -0.00006 -0.00002 -0.00005 -0.00012 -0.00029 101 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 102 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 103 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 104 3S 0.00050 -0.00001 0.00051 -0.00024 0.00028 105 3PX -0.00005 -0.00011 -0.00002 -0.00053 -0.00141 106 3PY -0.00008 0.00018 0.00001 -0.00018 -0.00084 107 3PZ -0.00027 0.00037 -0.00042 -0.00026 -0.00057 108 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 109 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 110 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 111 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 112 4XZ -0.00001 0.00003 -0.00003 -0.00001 -0.00003 113 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 114 12 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 115 2S 0.00006 -0.00011 0.00012 0.00048 0.00083 116 13 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 117 2S -0.00002 -0.00006 -0.00005 -0.00012 0.00029 118 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 119 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 120 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 121 3S -0.00004 0.00049 0.00051 -0.00023 -0.00029 122 3PX -0.00011 -0.00005 -0.00001 -0.00055 0.00140 123 3PY -0.00019 0.00007 -0.00001 0.00020 -0.00084 124 3PZ 0.00039 -0.00025 -0.00041 -0.00027 0.00056 125 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 126 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 127 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 128 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 129 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 130 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 131 14 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 132 2S 0.00000 -0.00045 0.00010 -0.00027 -0.00023 133 15 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 134 2S -0.00011 0.00006 0.00012 0.00050 -0.00082 135 16 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 136 2S -0.00045 -0.00002 0.00011 -0.00027 0.00023 137 17 H 1S 0.00002 0.00001 0.00003 0.00001 0.00002 138 2S -0.00006 0.00008 0.00012 -0.00020 0.00028 139 18 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 140 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 141 19 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 142 2S 0.00024 0.00025 0.04864 -0.00058 -0.00001 143 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 144 2PY -0.00031 0.00029 0.00000 0.00000 -0.00008 145 2PZ -0.00014 -0.00015 -0.00067 -0.00010 0.00000 146 3S -0.00197 -0.00207 -0.01350 0.00274 0.00002 147 3PX -0.00029 -0.00031 -0.00060 0.00136 0.00001 148 3PY 0.00082 -0.00078 0.00000 0.00000 -0.00025 149 3PZ 0.00040 0.00042 -0.00001 -0.00099 -0.00001 150 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 151 4YY 0.00027 0.00028 -0.00875 0.00003 0.00000 152 4ZZ 0.00007 0.00007 -0.00878 0.00002 0.00000 153 4XY -0.00010 0.00009 0.00000 0.00000 0.00002 154 4XZ -0.00007 -0.00007 -0.00006 -0.00025 0.00000 155 4YZ 0.00012 -0.00011 0.00000 0.00000 -0.00003 156 20 O 1S -0.02529 0.99238 -0.00007 -0.00003 -0.00014 157 2S -0.00059 0.02573 0.00001 0.00009 -0.00035 158 2PX -0.00001 0.00026 0.00009 -0.00008 -0.00006 159 2PY 0.00004 -0.00088 0.00000 -0.00004 0.00003 160 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 161 3S -0.00053 0.01319 0.00114 -0.00002 0.00352 162 3PX -0.00012 0.00035 -0.00053 0.00028 0.00045 163 3PY -0.00009 -0.00038 0.00039 0.00072 -0.00031 164 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00007 165 4XX 0.00023 -0.00822 -0.00010 -0.00015 -0.00039 166 4YY 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13 C 1S 1.99220 117 2S 0.68131 118 2PX 0.72497 119 2PY 0.68461 120 2PZ 0.69615 121 3S 0.58935 122 3PX 0.33284 123 3PY 0.27014 124 3PZ 0.28726 125 4XX 0.00504 126 4YY -0.00216 127 4ZZ -0.00062 128 4XY 0.00717 129 4XZ 0.00968 130 4YZ 0.00761 131 14 H 1S 0.53199 132 2S 0.32148 133 15 H 1S 0.52953 134 2S 0.32410 135 16 H 1S 0.53198 136 2S 0.32147 137 17 H 1S 0.53307 138 2S 0.35110 139 18 H 1S 0.53307 140 2S 0.35111 141 19 C 1S 1.99193 142 2S 0.70992 143 2PX 0.72997 144 2PY 0.53059 145 2PZ 0.72497 146 3S 0.45533 147 3PX 0.24760 148 3PY 0.09849 149 3PZ 0.23705 150 4XX 0.01406 151 4YY 0.00335 152 4ZZ 0.01373 153 4XY 0.01769 154 4XZ 0.00681 155 4YZ 0.01936 156 20 O 1S 1.99234 157 2S 0.89931 158 2PX 0.93692 159 2PY 0.96344 160 2PZ 1.01253 161 3S 1.00627 162 3PX 0.52120 163 3PY 0.55953 164 3PZ 0.56896 165 4XX 0.00129 166 4YY -0.00121 167 4ZZ -0.00485 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00695 171 21 O 1S 1.99234 172 2S 0.89932 173 2PX 0.93698 174 2PY 0.96368 175 2PZ 1.01224 176 3S 1.00624 177 3PX 0.52120 178 3PY 0.55968 179 3PZ 0.56867 180 4XX 0.00128 181 4YY -0.00123 182 4ZZ -0.00483 183 4XY 0.00766 184 4XZ 0.00371 185 4YZ 0.00696 186 22 H 1S 0.54013 187 2S 0.30935 188 23 H 1S 0.54161 189 2S 0.31782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999134 0.553586 -0.043970 -0.022709 -0.006315 0.109539 2 C 0.553586 4.905920 0.509928 -0.043922 -0.022809 -0.016796 3 C -0.043970 0.509928 4.906563 0.553247 -0.016998 -0.022862 4 C -0.022709 -0.043922 0.553247 4.999407 0.109779 -0.006331 5 C -0.006315 -0.022809 -0.016998 0.109779 4.923833 0.490225 6 C 0.109539 -0.016796 -0.022862 -0.006331 0.490225 4.923592 7 H -0.018581 -0.004212 0.002110 0.001040 -0.042183 0.381024 8 H 0.000138 0.007381 -0.042418 0.361910 -0.008920 0.001103 9 H 0.001041 0.002103 -0.004217 -0.018680 0.381031 -0.042174 10 H 0.361917 -0.042415 0.007378 0.000136 0.001096 -0.008886 11 C -0.033030 -0.031233 -0.023506 0.374445 -0.004162 -0.014440 12 H 0.002378 0.001692 -0.005873 -0.039432 0.002067 0.000341 13 C 0.374513 -0.023532 -0.031227 -0.033018 -0.014398 -0.004079 14 H 0.001393 0.001072 0.003497 -0.033814 -0.010485 0.000554 15 H -0.039440 -0.005855 0.001684 0.002390 0.000341 0.002062 16 H -0.033810 0.003489 0.001075 0.001384 0.000553 -0.010525 17 H -0.052125 0.367123 -0.051763 0.006078 -0.000073 0.000632 18 H 0.006076 -0.051738 0.367139 -0.052129 0.000630 -0.000075 19 C 0.000261 -0.000126 -0.000127 0.000260 -0.058183 -0.058168 20 O -0.000387 0.000473 0.000583 -0.010807 0.230584 -0.039170 21 O -0.010786 0.000577 0.000475 -0.000390 -0.039175 0.230704 22 H -0.000074 0.000006 0.000006 -0.000074 0.003985 0.003978 23 H 0.000712 -0.000061 -0.000062 0.000715 0.004881 0.004893 7 8 9 10 11 12 1 C -0.018581 0.000138 0.001041 0.361917 -0.033030 0.002378 2 C -0.004212 0.007381 0.002103 -0.042415 -0.031233 0.001692 3 C 0.002110 -0.042418 -0.004217 0.007378 -0.023506 -0.005873 4 C 0.001040 0.361910 -0.018680 0.000136 0.374445 -0.039432 5 C -0.042183 -0.008920 0.381031 0.001096 -0.004162 0.002067 6 C 0.381024 0.001103 -0.042174 -0.008886 -0.014440 0.000341 7 H 0.540628 -0.000034 -0.000191 -0.000376 0.000286 0.000003 8 H -0.000034 0.613636 -0.000384 -0.000004 -0.051194 -0.000657 9 H -0.000191 -0.000384 0.540782 -0.000033 0.000466 -0.000059 10 H -0.000376 -0.000004 -0.000033 0.613632 0.005215 -0.000112 11 C 0.000286 -0.051194 0.000466 0.005215 5.060597 0.375813 12 H 0.000003 -0.000657 -0.000059 -0.000112 0.375813 0.602083 13 C 0.000456 0.005215 0.000285 -0.051204 0.333674 -0.034052 14 H -0.000050 -0.000667 0.000522 -0.000156 0.352761 -0.042558 15 H -0.000059 -0.000112 0.000003 -0.000656 -0.034070 -0.012448 16 H 0.000522 -0.000156 -0.000050 -0.000665 -0.027668 0.004407 17 H 0.000297 -0.000145 0.000020 -0.007996 -0.000156 -0.000001 18 H 0.000020 -0.007993 0.000299 -0.000145 0.005697 -0.000050 19 C 0.005651 -0.000038 0.005647 -0.000038 -0.000444 -0.000014 20 O 0.002501 0.000524 -0.036739 -0.000011 -0.004490 0.000029 21 O -0.036728 -0.000011 0.002500 0.000523 0.000323 -0.000028 22 H 0.000081 0.000000 0.000082 0.000000 0.000065 -0.000002 23 H -0.000393 0.000009 -0.000394 0.000009 0.000520 0.000088 13 14 15 16 17 18 1 C 0.374513 0.001393 -0.039440 -0.033810 -0.052125 0.006076 2 C -0.023532 0.001072 -0.005855 0.003489 0.367123 -0.051738 3 C -0.031227 0.003497 0.001684 0.001075 -0.051763 0.367139 4 C -0.033018 -0.033814 0.002390 0.001384 0.006078 -0.052129 5 C -0.014398 -0.010485 0.000341 0.000553 -0.000073 0.000630 6 C -0.004079 0.000554 0.002062 -0.010525 0.000632 -0.000075 7 H 0.000456 -0.000050 -0.000059 0.000522 0.000297 0.000020 8 H 0.005215 -0.000667 -0.000112 -0.000156 -0.000145 -0.007993 9 H 0.000285 0.000522 0.000003 -0.000050 0.000020 0.000299 10 H -0.051204 -0.000156 -0.000656 -0.000665 -0.007996 -0.000145 11 C 0.333674 0.352761 -0.034070 -0.027668 -0.000156 0.005697 12 H -0.034052 -0.042558 -0.012448 0.004407 -0.000001 -0.000050 13 C 5.060547 -0.027678 0.375832 0.352735 0.005699 -0.000155 14 H -0.027678 0.605918 0.004403 -0.012410 0.000017 -0.000199 15 H 0.375832 0.004403 0.602111 -0.042582 -0.000050 -0.000001 16 H 0.352735 -0.012410 -0.042582 0.605961 -0.000199 0.000017 17 H 0.005699 0.000017 -0.000050 -0.000199 0.624233 -0.007408 18 H -0.000155 -0.000199 -0.000001 0.000017 -0.007408 0.624207 19 C -0.000448 -0.000290 -0.000014 -0.000292 0.000000 0.000000 20 O 0.000317 0.013062 -0.000028 0.000124 0.000001 -0.000014 21 O -0.004501 0.000123 0.000029 0.013091 -0.000014 0.000001 22 H 0.000065 0.000258 -0.000002 0.000259 0.000000 0.000000 23 H 0.000525 -0.001798 0.000088 -0.001805 0.000000 0.000000 19 20 21 22 23 1 C 0.000261 -0.000387 -0.010786 -0.000074 0.000712 2 C -0.000126 0.000473 0.000577 0.000006 -0.000061 3 C -0.000127 0.000583 0.000475 0.000006 -0.000062 4 C 0.000260 -0.010807 -0.000390 -0.000074 0.000715 5 C -0.058183 0.230584 -0.039175 0.003985 0.004881 6 C -0.058168 -0.039170 0.230704 0.003978 0.004893 7 H 0.005651 0.002501 -0.036728 0.000081 -0.000393 8 H -0.000038 0.000524 -0.000011 0.000000 0.000009 9 H 0.005647 -0.036739 0.002500 0.000082 -0.000394 10 H -0.000038 -0.000011 0.000523 0.000000 0.000009 11 C -0.000444 -0.004490 0.000323 0.000065 0.000520 12 H -0.000014 0.000029 -0.000028 -0.000002 0.000088 13 C -0.000448 0.000317 -0.004501 0.000065 0.000525 14 H -0.000290 0.013062 0.000123 0.000258 -0.001798 15 H -0.000014 -0.000028 0.000029 -0.000002 0.000088 16 H -0.000292 0.000124 0.013091 0.000259 -0.001805 17 H 0.000000 0.000001 -0.000014 0.000000 0.000000 18 H 0.000000 -0.000014 0.000001 0.000000 0.000000 19 C 4.669041 0.255706 0.255605 0.366212 0.360633 20 O 0.255706 8.190667 -0.042482 -0.035485 -0.050929 21 O 0.255605 -0.042482 8.190468 -0.035476 -0.050926 22 H 0.366212 -0.035485 -0.035476 0.618351 -0.072757 23 H 0.360633 -0.050929 -0.050926 -0.072757 0.665483 Mulliken charges: 1 1 C -0.149459 2 C -0.110649 3 C -0.110663 4 C -0.149486 5 C 0.074699 6 C 0.074858 7 H 0.168186 8 H 0.122817 9 H 0.168141 10 H 0.122793 11 C -0.285469 12 H 0.146384 13 C -0.285571 14 H 0.146524 15 H 0.146374 16 H 0.146546 17 H 0.115830 18 H 0.115821 19 C 0.199165 20 O -0.474029 21 O -0.473901 22 H 0.150520 23 H 0.140570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026666 2 C 0.005181 3 C 0.005158 4 C -0.026669 5 C 0.242840 6 C 0.243044 11 C 0.007439 13 C 0.007349 19 C 0.490254 20 O -0.474029 21 O -0.473901 Electronic spatial extent (au): = 1462.9083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2915 Y= -0.0008 Z= -0.2506 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0608 YY= -66.2576 ZZ= -61.0978 XY= 0.0027 XZ= -2.5913 YZ= -0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5888 YY= -1.7855 ZZ= 3.3743 XY= 0.0027 XZ= -2.5913 YZ= -0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3371 YYY= 0.0084 ZZZ= -4.5880 XYY= 4.5856 XXY= -0.0131 XXZ= 2.3231 XZZ= -4.2932 YZZ= -0.0046 YYZ= -4.6297 XYZ= 0.0093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3921 YYYY= -454.0221 ZZZZ= -400.8088 XXXY= 0.0309 XXXZ= -25.2360 YYYX= -0.0021 YYYZ= -0.0027 ZZZX= 1.4165 ZZZY= 0.0191 XXYY= -270.3152 XXZZ= -230.4637 YYZZ= -137.0173 XXYZ= -0.0192 YYXZ= -2.4748 ZZXY= -0.0051 N-N= 6.505294166571D+02 E-N=-2.466027425469D+03 KE= 4.958567006064D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176871 29.026248 2 O -19.176793 29.026255 3 O -10.292298 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892083 6 O -10.186444 15.888656 7 O -10.186402 15.885858 8 O -10.180368 15.882765 9 O -10.180192 15.889177 10 O -10.169362 15.876097 11 O -10.168859 15.885780 12 O -1.107167 2.296514 13 O -1.013194 2.785726 14 O -0.829083 1.400527 15 O -0.765909 1.721693 16 O -0.733693 1.473749 17 O -0.728676 1.513930 18 O -0.643758 1.895226 19 O -0.614530 1.756572 20 O -0.603986 1.457176 21 O -0.584675 1.408521 22 O -0.532372 1.336103 23 O -0.511529 1.178852 24 O -0.494177 0.996016 25 O -0.470195 1.352497 26 O -0.446715 1.573901 27 O -0.443552 1.142409 28 O -0.441056 1.574300 29 O -0.405579 1.357448 30 O -0.397902 1.212972 31 O -0.389632 1.719226 32 O -0.384145 1.292256 33 O -0.373277 1.574793 34 O -0.355256 2.367161 35 O -0.348813 1.413614 36 O -0.328582 1.796816 37 O -0.319425 1.469996 38 O -0.317077 1.391314 39 O -0.286256 1.368486 40 O -0.198003 1.279575 41 O -0.185595 1.798713 42 V -0.006984 1.479551 43 V 0.010187 1.673683 44 V 0.083778 0.939958 45 V 0.112321 0.984380 46 V 0.119130 1.770330 47 V 0.122479 1.842321 48 V 0.123162 1.000509 49 V 0.135171 1.073481 50 V 0.144247 1.535402 51 V 0.145257 1.041240 52 V 0.163939 1.653311 53 V 0.171446 1.388470 54 V 0.177646 1.367725 55 V 0.192701 1.270983 56 V 0.197765 2.353186 57 V 0.203003 1.219662 58 V 0.228849 1.314869 59 V 0.236117 1.143510 60 V 0.242709 1.412258 61 V 0.249119 1.439821 62 V 0.304392 1.683467 63 V 0.313626 1.479590 64 V 0.326620 1.752164 65 V 0.370134 2.525736 66 V 0.432160 1.929594 67 V 0.473977 1.814288 68 V 0.477968 1.842633 69 V 0.491398 1.615947 70 V 0.508292 2.036187 71 V 0.523166 2.095719 72 V 0.546526 2.522337 73 V 0.547875 1.756172 74 V 0.548670 2.108255 75 V 0.568901 2.371449 76 V 0.579349 2.171835 77 V 0.607435 2.323781 78 V 0.613357 1.950970 79 V 0.618230 1.942506 80 V 0.636311 2.358933 81 V 0.663093 2.521654 82 V 0.678634 2.531998 83 V 0.712836 2.399540 84 V 0.722931 2.418542 85 V 0.740945 2.512554 86 V 0.751906 2.579636 87 V 0.775357 2.174211 88 V 0.795756 2.393666 89 V 0.798769 2.614790 90 V 0.810682 2.533359 91 V 0.828475 2.500817 92 V 0.842053 2.285615 93 V 0.854433 2.766086 94 V 0.864511 2.706377 95 V 0.880609 2.597141 96 V 0.884456 2.489821 97 V 0.885201 2.710207 98 V 0.887091 2.868276 99 V 0.898058 2.577298 100 V 0.913822 2.700625 101 V 0.937170 2.656058 102 V 0.940293 2.589346 103 V 0.951224 2.714889 104 V 1.007940 2.256274 105 V 1.014399 2.335873 106 V 1.022971 2.836224 107 V 1.027218 2.465371 108 V 1.092066 3.076143 109 V 1.099191 2.654685 110 V 1.114149 2.823050 111 V 1.149197 2.615992 112 V 1.151833 2.999902 113 V 1.189423 2.470840 114 V 1.204055 2.548082 115 V 1.251287 2.394802 116 V 1.264410 2.522651 117 V 1.367264 2.620217 118 V 1.370431 2.851720 119 V 1.398330 2.557534 120 V 1.427112 2.655540 121 V 1.432158 2.569741 122 V 1.438583 2.643567 123 V 1.475733 2.604511 124 V 1.492049 2.727393 125 V 1.526430 2.731794 126 V 1.585294 2.729146 127 V 1.639979 2.848181 128 V 1.661072 2.867787 129 V 1.720432 2.847690 130 V 1.723418 2.956049 131 V 1.758449 2.890027 132 V 1.770892 3.084059 133 V 1.794195 3.089678 134 V 1.860004 3.080331 135 V 1.877767 3.223104 136 V 1.885336 3.369051 137 V 1.908418 3.243851 138 V 1.935595 3.247681 139 V 1.958248 3.419612 140 V 1.976511 3.549567 141 V 1.978370 3.699515 142 V 1.981025 3.551367 143 V 2.000547 3.502603 144 V 2.019373 3.666209 145 V 2.041564 3.521413 146 V 2.088886 3.490908 147 V 2.120238 3.689728 148 V 2.140802 3.517744 149 V 2.160256 3.640840 150 V 2.230087 3.505904 151 V 2.254874 3.549594 152 V 2.262041 3.557653 153 V 2.279847 3.600137 154 V 2.291949 3.680110 155 V 2.309569 3.817509 156 V 2.318538 3.601924 157 V 2.371176 3.779127 158 V 2.401507 3.844962 159 V 2.434364 3.875141 160 V 2.448093 3.771411 161 V 2.451442 3.854178 162 V 2.484074 3.927508 163 V 2.522282 3.909395 164 V 2.545392 4.007189 165 V 2.598896 4.362562 166 V 2.627399 4.427843 167 V 2.645173 4.262167 168 V 2.675695 4.223217 169 V 2.692957 4.304547 170 V 2.694420 4.369011 171 V 2.736156 4.291627 172 V 2.765948 4.303100 173 V 2.803874 4.577594 174 V 2.866860 4.485897 175 V 2.879931 4.651874 176 V 2.944565 4.768113 177 V 3.105781 4.916600 178 V 3.131185 4.838722 179 V 4.006248 10.862546 180 V 4.105741 10.794551 181 V 4.127668 10.147715 182 V 4.252016 10.394785 183 V 4.268095 10.250062 184 V 4.362050 10.479294 185 V 4.370185 10.258827 186 V 4.448560 10.340498 187 V 4.489352 10.367761 188 V 4.649644 10.705340 189 V 4.874501 11.552510 Total kinetic energy from orbitals= 4.958567006064D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RB3LYP|6-31G(d)|C9H12O2|WM1415|12-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Transition state exo pr oduct B3LYP 6-31G(d)||0,1|C,-1.1767954722,1.3646682725,0.1165180353|C, -2.1185734977,0.7035999067,-0.6571327683|C,-2.1182196828,-0.7041553644 ,-0.6570669504|C,-1.1754627738,-1.3643823264,0.1163384982|C,0.73958759 26,-0.6948874174,-0.9979090655|C,0.7400736295,0.6943299968,-0.99843956 43|H,0.4595946577,1.3443871215,-1.8103592312|H,-1.0730814239,-2.444572 0091,0.0225801067|H,0.460228593,-1.3448293726,-1.8103743776|H,-1.07459 75888,2.4448147306,0.0221515067|C,-0.7294323912,-0.7787312748,1.440648 9399|H,-1.4193009247,-1.1415071993,2.2152528721|C,-0.729496056,0.77944 66665,1.4404836108|H,0.2533631986,-1.1830859186,1.7067516928|H,-1.4185 669022,1.142312261,2.2157793561|H,0.2535339127,1.1839764662,1.70554924 61|H,-2.6842460895,1.2439158316,-1.4137577839|H,-2.683602239,-1.244861 5433,-1.4136125179|C,2.4316650861,-0.0000608233,0.3348196364|O,1.82310 41202,-1.1480614868,-0.2488425925|O,1.8231701345,1.147801718,-0.249363 1578|H,3.5083534659,-0.0000850583,0.1195165072|H,2.2645086509,0.000262 823,1.4206890012||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4886689|R MSD=9.799e-009|RMSF=1.222e-005|Dipole=0.1112723,0.0003764,-0.1024116|Q uadrupole=-1.0466694,-1.327492,2.3741613,0.0007806,2.0469737,0.0000979 |PG=C01 [X(C9H12O2)]||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 15 minutes 43.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 13:51:26 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_TS_b3lyp.chk" ------------------------------------------- Transition state exo product B3LYP 6-31G(d) ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1767954722,1.3646682725,0.1165180353 C,0,-2.1185734977,0.7035999067,-0.6571327683 C,0,-2.1182196828,-0.7041553644,-0.6570669504 C,0,-1.1754627738,-1.3643823264,0.1163384982 C,0,0.7395875926,-0.6948874174,-0.9979090655 C,0,0.7400736295,0.6943299968,-0.9984395643 H,0,0.4595946577,1.3443871215,-1.8103592312 H,0,-1.0730814239,-2.4445720091,0.0225801067 H,0,0.460228593,-1.3448293726,-1.8103743776 H,0,-1.0745975888,2.4448147306,0.0221515067 C,0,-0.7294323912,-0.7787312748,1.4406489399 H,0,-1.4193009247,-1.1415071993,2.2152528721 C,0,-0.729496056,0.7794466665,1.4404836108 H,0,0.2533631986,-1.1830859186,1.7067516928 H,0,-1.4185669022,1.142312261,2.2157793561 H,0,0.2535339127,1.1839764662,1.7055492461 H,0,-2.6842460895,1.2439158316,-1.4137577839 H,0,-2.683602239,-1.2448615433,-1.4136125179 C,0,2.4316650861,-0.0000608233,0.3348196364 O,0,1.8231041202,-1.1480614868,-0.2488425925 O,0,1.8231701345,1.147801718,-0.2493631578 H,0,3.5083534659,-0.0000850583,0.1195165072 H,0,2.2645086509,0.000262823,1.4206890012 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3865 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.3167 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5151 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4078 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3867 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.3146 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.5152 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0773 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.393 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0772 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.3928 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.5582 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0955 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.0956 calculate D2E/DX2 analytically ! ! R22 R(14,23) 2.3509 calculate D2E/DX2 analytically ! ! R23 R(16,23) 2.3508 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 98.9467 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 119.2264 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 120.2623 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 99.6505 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 93.6992 calculate D2E/DX2 analytically ! ! A6 A(10,1,13) 115.5385 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.4622 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 120.2822 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 119.7778 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.4455 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 119.7803 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 120.2896 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 98.9921 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 119.2183 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 120.238 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 99.6523 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 93.7497 calculate D2E/DX2 analytically ! ! A18 A(8,4,11) 115.5275 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 106.8416 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 88.5101 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 106.8937 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 127.0931 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 108.9809 calculate D2E/DX2 analytically ! ! A24 A(9,5,20) 114.2661 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 106.7911 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 88.4353 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 106.8816 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 127.1311 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 109.0051 calculate D2E/DX2 analytically ! ! A30 A(7,6,21) 114.2903 calculate D2E/DX2 analytically ! ! A31 A(4,11,12) 107.6799 calculate D2E/DX2 analytically ! ! A32 A(4,11,13) 112.732 calculate D2E/DX2 analytically ! ! A33 A(4,11,14) 109.4947 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 109.2798 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 105.6713 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 111.6635 calculate D2E/DX2 analytically ! ! A37 A(1,13,11) 112.7289 calculate D2E/DX2 analytically ! ! A38 A(1,13,15) 107.6892 calculate D2E/DX2 analytically ! ! A39 A(1,13,16) 109.494 calculate D2E/DX2 analytically ! ! A40 A(11,13,15) 109.2785 calculate D2E/DX2 analytically ! ! A41 A(11,13,16) 111.6652 calculate D2E/DX2 analytically ! ! A42 A(15,13,16) 105.6657 calculate D2E/DX2 analytically ! ! A43 A(11,14,23) 123.5107 calculate D2E/DX2 analytically ! ! A44 A(13,16,23) 123.5267 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 107.3916 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 109.7904 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 109.8905 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 109.7844 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 109.883 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 110.0595 calculate D2E/DX2 analytically ! ! A51 A(5,20,19) 106.8859 calculate D2E/DX2 analytically ! ! A52 A(6,21,19) 106.8814 calculate D2E/DX2 analytically ! ! A53 A(14,23,16) 60.4562 calculate D2E/DX2 analytically ! ! A54 A(14,23,19) 104.4936 calculate D2E/DX2 analytically ! ! A55 A(16,23,19) 104.4813 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 65.2443 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) -100.8594 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 171.6561 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,17) 5.5524 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -34.3968 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,17) 159.4996 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -56.5181 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 71.982 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,21) -173.0725 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,5) -178.3981 calculate D2E/DX2 analytically ! ! D11 D(10,1,6,7) -49.8979 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,21) 65.0476 calculate D2E/DX2 analytically ! ! D13 D(13,1,6,5) 64.9088 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,7) -166.5911 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,21) -51.6456 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,11) 32.5651 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,15) -88.0537 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,16) 157.5176 calculate D2E/DX2 analytically ! ! D19 D(6,1,13,11) -70.0354 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,15) 169.3458 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,16) 54.9171 calculate D2E/DX2 analytically ! ! D22 D(10,1,13,11) -172.5725 calculate D2E/DX2 analytically ! ! D23 D(10,1,13,15) 66.8088 calculate D2E/DX2 analytically ! ! D24 D(10,1,13,16) -47.62 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0304 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,18) -166.1758 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,4) 166.1452 calculate D2E/DX2 analytically ! ! D28 D(17,2,3,18) -0.0002 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -65.2554 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,8) -171.6952 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) 34.4673 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,5) 100.8171 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,8) -5.6227 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,11) -159.4602 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 56.5282 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,9) -71.9692 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,20) 173.0853 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) 178.4136 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,9) 49.9162 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,20) -65.0293 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) -64.8929 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,9) 166.6097 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,20) 51.6642 calculate D2E/DX2 analytically ! ! D44 D(3,4,11,12) 87.9518 calculate D2E/DX2 analytically ! ! D45 D(3,4,11,13) -32.6643 calculate D2E/DX2 analytically ! ! D46 D(3,4,11,14) -157.6174 calculate D2E/DX2 analytically ! ! D47 D(5,4,11,12) -169.3683 calculate D2E/DX2 analytically ! ! D48 D(5,4,11,13) 70.0156 calculate D2E/DX2 analytically ! ! D49 D(5,4,11,14) -54.9375 calculate D2E/DX2 analytically ! ! D50 D(8,4,11,12) -66.8058 calculate D2E/DX2 analytically ! ! D51 D(8,4,11,13) 172.5781 calculate D2E/DX2 analytically ! ! D52 D(8,4,11,14) 47.625 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -0.0024 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,7) -101.1125 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) 115.1321 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,1) 101.232 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,7) 0.1219 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,21) -143.6335 calculate D2E/DX2 analytically ! ! D59 D(20,5,6,1) -115.1656 calculate D2E/DX2 analytically ! ! D60 D(20,5,6,7) 143.7244 calculate D2E/DX2 analytically ! ! D61 D(20,5,6,21) -0.031 calculate D2E/DX2 analytically ! ! D62 D(4,5,20,19) -109.4548 calculate D2E/DX2 analytically ! ! D63 D(6,5,20,19) 5.6746 calculate D2E/DX2 analytically ! ! D64 D(9,5,20,19) 154.3967 calculate D2E/DX2 analytically ! ! D65 D(1,6,21,19) 109.4511 calculate D2E/DX2 analytically ! ! D66 D(5,6,21,19) -5.6251 calculate D2E/DX2 analytically ! ! D67 D(7,6,21,19) -154.4841 calculate D2E/DX2 analytically ! ! D68 D(4,11,13,1) 0.0536 calculate D2E/DX2 analytically ! ! D69 D(4,11,13,15) 119.7581 calculate D2E/DX2 analytically ! ! D70 D(4,11,13,16) -123.7063 calculate D2E/DX2 analytically ! ! D71 D(12,11,13,1) -119.6421 calculate D2E/DX2 analytically ! ! D72 D(12,11,13,15) 0.0624 calculate D2E/DX2 analytically ! ! D73 D(12,11,13,16) 116.598 calculate D2E/DX2 analytically ! ! D74 D(14,11,13,1) 123.8155 calculate D2E/DX2 analytically ! ! D75 D(14,11,13,15) -116.4801 calculate D2E/DX2 analytically ! ! D76 D(14,11,13,16) 0.0556 calculate D2E/DX2 analytically ! ! D77 D(4,11,14,23) 101.4325 calculate D2E/DX2 analytically ! ! D78 D(12,11,14,23) -142.8507 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,23) -24.1373 calculate D2E/DX2 analytically ! ! D80 D(1,13,16,23) -101.5129 calculate D2E/DX2 analytically ! ! D81 D(11,13,16,23) 24.0535 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,23) 142.7628 calculate D2E/DX2 analytically ! ! D83 D(11,14,23,16) 26.0668 calculate D2E/DX2 analytically ! ! D84 D(11,14,23,19) -72.5817 calculate D2E/DX2 analytically ! ! D85 D(13,16,23,14) -26.0298 calculate D2E/DX2 analytically ! ! D86 D(13,16,23,19) 72.6396 calculate D2E/DX2 analytically ! ! D87 D(21,19,20,5) -9.0554 calculate D2E/DX2 analytically ! ! D88 D(22,19,20,5) -128.3741 calculate D2E/DX2 analytically ! ! D89 D(23,19,20,5) 110.4383 calculate D2E/DX2 analytically ! ! D90 D(20,19,21,6) 9.0364 calculate D2E/DX2 analytically ! ! D91 D(22,19,21,6) 128.359 calculate D2E/DX2 analytically ! ! D92 D(23,19,21,6) -110.4621 calculate D2E/DX2 analytically ! ! D93 D(20,19,23,14) -27.6483 calculate D2E/DX2 analytically ! ! D94 D(20,19,23,16) -90.3098 calculate D2E/DX2 analytically ! ! D95 D(21,19,23,14) 90.3123 calculate D2E/DX2 analytically ! ! D96 D(21,19,23,16) 27.6508 calculate D2E/DX2 analytically ! ! D97 D(22,19,23,14) -148.6742 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,16) 148.6643 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 -1.176795 1.364668 0.116518 2 6 0 -2.118573 0.703600 -0.657133 3 6 0 -2.118220 -0.704155 -0.657067 4 6 0 -1.175463 -1.364382 0.116338 5 6 0 0.739588 -0.694887 -0.997909 6 6 0 0.740074 0.694330 -0.998440 7 1 0 0.459595 1.344387 -1.810359 8 1 0 -1.073081 -2.444572 0.022580 9 1 0 0.460229 -1.344829 -1.810374 10 1 0 -1.074598 2.444815 0.022152 11 6 0 -0.729432 -0.778731 1.440649 12 1 0 -1.419301 -1.141507 2.215253 13 6 0 -0.729496 0.779447 1.440484 14 1 0 0.253363 -1.183086 1.706752 15 1 0 -1.418567 1.142312 2.215779 16 1 0 0.253534 1.183976 1.705549 17 1 0 -2.684246 1.243916 -1.413758 18 1 0 -2.683602 -1.244862 -1.413613 19 6 0 2.431665 -0.000061 0.334820 20 8 0 1.823104 -1.148061 -0.248843 21 8 0 1.823170 1.147802 -0.249363 22 1 0 3.508353 -0.000085 0.119517 23 1 0 2.264509 0.000263 1.420689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386540 0.000000 3 C 2.400988 1.407755 0.000000 4 C 2.729051 2.400889 1.386667 0.000000 5 C 3.025928 3.200153 2.878076 2.314560 0.000000 6 C 2.316651 2.878965 3.200334 3.024947 1.389218 7 H 2.528051 2.896116 3.488802 3.704458 2.212942 8 H 3.811810 3.386156 2.140861 1.089074 2.718191 9 H 3.705960 3.489448 2.896373 2.527467 1.077296 10 H 1.089066 2.140827 3.386222 3.811696 3.766898 11 C 2.558831 2.920224 2.516884 1.515166 2.848090 12 H 3.277867 3.484824 2.988308 2.124752 3.896752 13 C 1.515073 2.516999 2.920505 2.558955 3.205874 14 H 3.326447 3.843646 3.382517 2.145653 2.791047 15 H 2.124804 2.989331 3.486001 3.278760 4.284942 16 H 2.145580 3.382295 3.843464 3.325922 3.327922 17 H 2.151449 1.088305 2.165167 3.379473 3.956580 18 H 3.379558 2.165184 1.088293 2.151632 3.491921 19 C 3.864082 4.709966 4.709675 3.862704 2.263200 20 O 3.930229 4.374034 3.987196 3.028458 1.393009 21 O 3.029966 3.987598 4.373845 3.928945 2.264945 22 H 4.879875 5.723693 5.723384 4.878468 3.065527 23 H 3.924925 4.901371 4.901182 3.923900 2.942488 6 7 8 9 10 6 C 0.000000 7 H 1.077245 0.000000 8 H 3.765995 4.479394 0.000000 9 H 2.212628 2.689217 2.630626 0.000000 10 H 2.720080 2.631118 4.889387 4.480541 0.000000 11 C 3.206012 4.060846 2.214507 3.507836 3.538718 12 H 4.284976 5.090724 2.574036 4.447431 4.217845 13 C 2.848724 3.507289 3.538757 4.061536 2.214546 14 H 3.328609 4.335980 2.487416 3.526915 4.214620 15 H 3.897643 4.447259 4.218438 5.091725 2.574263 16 H 2.790704 3.525593 4.214102 4.335816 2.487463 17 H 3.492921 3.170350 4.273624 4.092264 2.468798 18 H 3.956563 4.091614 2.468954 3.170345 4.273643 19 C 2.263016 3.209111 4.284434 3.208866 4.285914 20 O 2.264786 3.241881 3.184729 2.081953 4.623729 21 O 1.392785 2.081992 4.622486 3.241539 3.186381 22 H 3.065194 3.850579 5.193694 3.850179 5.195234 23 H 2.942416 3.937519 4.367085 3.937572 4.368223 11 12 13 14 15 11 C 0.000000 12 H 1.098880 0.000000 13 C 1.558178 2.183154 0.000000 14 H 1.095537 1.748745 2.210983 0.000000 15 H 2.183150 2.283820 1.098897 2.908941 0.000000 16 H 2.211022 2.909647 1.095560 2.367063 1.748711 17 H 4.007497 4.523278 3.490483 4.925187 3.845232 18 H 3.490396 3.844191 4.007770 4.285587 4.524533 19 C 3.438273 4.434960 3.438468 2.833151 4.434784 20 O 3.083217 4.072469 3.617303 2.507920 4.672109 21 O 3.617105 4.672139 3.083403 3.423991 4.072569 22 H 4.506718 5.475101 4.506883 3.809694 5.474846 23 H 3.093689 3.937693 3.093798 2.350926 3.937193 16 17 18 19 20 16 H 0.000000 17 H 4.285350 0.000000 18 H 4.924956 2.488777 0.000000 19 C 2.832861 5.547752 5.547297 0.000000 20 O 3.423682 5.234003 4.655799 1.424399 0.000000 21 O 2.507339 4.656378 5.233671 1.424473 2.295863 22 H 3.809377 6.499751 6.499251 1.098004 2.072101 23 H 2.350817 5.837031 5.836729 1.098660 2.073842 21 22 23 21 O 0.000000 22 H 2.072091 0.000000 23 H 2.073813 1.800056 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 1.194922 -1.364568 0.077450 2 6 0 2.109884 -0.702873 -0.727222 3 6 0 2.109324 0.704882 -0.726286 4 6 0 1.193179 1.364482 0.078979 5 6 0 -0.758379 0.695337 -0.970238 6 6 0 -0.758676 -0.693880 -0.971598 7 1 0 -0.505735 -1.343399 -1.792939 8 1 0 1.087524 2.444711 -0.010603 9 1 0 -0.506768 1.345817 -1.791294 10 1 0 1.089750 -2.444674 -0.014062 11 6 0 0.792303 0.777956 1.417266 12 1 0 1.507933 1.140381 2.168304 13 6 0 0.792592 -0.780221 1.416149 14 1 0 -0.180986 1.181984 1.716718 15 1 0 1.507556 -1.143439 2.167464 16 1 0 -0.180846 -1.185077 1.714080 17 1 0 2.649710 -1.242636 -1.502884 18 1 0 2.648703 1.246140 -1.501200 19 6 0 -2.404288 -0.000580 0.418560 20 8 0 -1.815995 1.147876 -0.184661 21 8 0 -1.815738 -1.147987 -0.186578 22 1 0 -3.487645 -0.000607 0.239813 23 1 0 -2.200484 -0.001531 1.498151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100686 1.0127131 0.9486543 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.258075100389 -2.578659019424 0.146359661932 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 2.258075100389 -2.578659019424 0.146359661932 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 2.258075100389 -2.578659019424 0.146359661932 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.258075100389 -2.578659019424 0.146359661932 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.987102932324 -1.328237563902 -1.374250549159 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 3.987102932324 -1.328237563902 -1.374250549159 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 3.987102932324 -1.328237563902 -1.374250549159 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.987102932324 -1.328237563902 -1.374250549159 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.986044342048 1.332033649450 -1.372482560935 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 3.986044342048 1.332033649450 -1.372482560935 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 3.986044342048 1.332033649450 -1.372482560935 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.986044342048 1.332033649450 -1.372482560935 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.254781723305 2.578497980665 0.149248352695 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.254781723305 2.578497980665 0.149248352695 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.254781723305 2.578497980665 0.149248352695 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.254781723305 2.578497980665 0.149248352695 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.433128245054 1.313996913046 -1.833483699174 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.433128245054 1.313996913046 -1.833483699174 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.433128245054 1.313996913046 -1.833483699174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.433128245054 1.313996913046 -1.833483699174 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.433690745021 -1.311242572091 -1.836054253992 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.433690745021 -1.311242572091 -1.836054253992 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.433690745021 -1.311242572091 -1.836054253992 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.433690745021 -1.311242572091 -1.836054253992 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.955700942875 -2.538656064368 -3.388164576133 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.955700942875 -2.538656064368 -3.388164576133 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.055121771424 4.619834596233 -0.020037332199 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 2.055121771424 4.619834596233 -0.020037332199 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.957652928804 2.543225436956 -3.385055961406 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.957652928804 2.543225436956 -3.385055961406 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.059328268434 -4.619764509497 -0.026573977375 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.059328268434 -4.619764509497 -0.026573977375 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.497234862196 1.470124243170 2.678245274640 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 1.497234862196 1.470124243170 2.678245274640 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 1.497234862196 1.470124243170 2.678245274640 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.497234862196 1.470124243170 2.678245274640 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 2.849580408121 2.155007266680 4.097501035945 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 2.849580408121 2.155007266680 4.097501035945 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 39 S 6 bf 116 - 116 1.497781259920 -1.474404543950 2.676134683821 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 40 SP 3 bf 117 - 120 1.497781259920 -1.474404543950 2.676134683821 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 41 SP 1 bf 121 - 124 1.497781259920 -1.474404543950 2.676134683821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 42 D 1 bf 125 - 130 1.497781259920 -1.474404543950 2.676134683821 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -0.342013764836 2.233626310583 3.244127767532 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -0.342013764836 2.233626310583 3.244127767532 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 2.848867880156 -2.160786036617 4.095912450424 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 2.848867880156 -2.160786036617 4.095912450424 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -0.341749626934 -2.239471138492 3.239141972272 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -0.341749626934 -2.239471138492 3.239141972272 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 5.007226935629 -2.348242394525 -2.840038952015 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 5.007226935629 -2.348242394525 -2.840038952015 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.005322660286 2.354863953448 -2.836857550891 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.005322660286 2.354863953448 -2.836857550891 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.543445542782 -0.001095864436 0.790963483012 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 54 SP 3 bf 142 - 145 -4.543445542782 -0.001095864436 0.790963483012 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 55 SP 1 bf 146 - 149 -4.543445542782 -0.001095864436 0.790963483012 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.543445542782 -0.001095864436 0.790963483012 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431733961257 2.169170924747 -0.348958168763 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 O20 Shell 58 SP 3 bf 157 - 160 -3.431733961257 2.169170924747 -0.348958168763 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 O20 Shell 59 SP 1 bf 161 - 164 -3.431733961257 2.169170924747 -0.348958168763 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431733961257 2.169170924747 -0.348958168763 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 -3.431248436437 -2.169380344637 -0.352580840828 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 O21 Shell 62 SP 3 bf 172 - 175 -3.431248436437 -2.169380344637 -0.352580840828 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 O21 Shell 63 SP 1 bf 176 - 179 -3.431248436437 -2.169380344637 -0.352580840828 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 -3.431248436437 -2.169380344637 -0.352580840828 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.590693861829 -0.001147881615 0.453180086613 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 -6.590693861829 -0.001147881615 0.453180086613 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.158311741157 -0.002893514825 2.831094756922 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 -4.158311741157 -0.002893514825 2.831094756922 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 650.5294166571 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Exo\exo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668939 A.U. after 1 cycles NFock= 1 Conv=0.70D-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 8.75D+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 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.99D-13 9.86D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.79D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 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 -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22885 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84205 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02722 1.09207 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42711 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93560 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16026 2.23009 2.25487 Alpha virt. eigenvalues -- 2.26204 2.27985 2.29195 2.30957 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52228 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10574 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36205 4.37018 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 2 2S -0.00015 0.00003 0.00012 -0.00042 0.00084 3 2PX -0.00002 -0.00002 -0.00003 0.00010 -0.00008 4 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 5 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 6 3S 0.00109 -0.00038 -0.00079 0.00151 -0.00367 7 3PX 0.00008 0.00010 0.00019 -0.00091 0.00075 8 3PY 0.00044 -0.00022 -0.00067 0.00038 -0.00136 9 3PZ -0.00015 -0.00018 -0.00037 0.00000 0.00002 10 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 11 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 12 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 13 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 14 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 17 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 18 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 19 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 20 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 21 3S -0.00111 0.00037 0.00019 0.00040 0.00111 22 3PX 0.00043 -0.00016 -0.00024 0.00002 -0.00054 23 3PY -0.00010 0.00025 0.00025 -0.00018 0.00035 24 3PZ -0.00024 0.00015 0.00019 -0.00007 0.00056 25 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00003 26 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 27 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 28 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 29 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 31 3 C 1S 0.00000 0.00002 -0.00002 -0.00008 -0.00004 32 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 33 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 34 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 35 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 36 3S 0.00043 -0.00109 0.00019 0.00042 -0.00109 37 3PX -0.00018 0.00043 -0.00024 0.00001 0.00054 38 3PY -0.00025 0.00009 -0.00025 0.00017 0.00036 39 3PZ 0.00016 -0.00024 0.00019 -0.00006 -0.00056 40 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 41 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 42 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 43 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 44 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 45 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 46 4 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 47 2S 0.00004 -0.00015 0.00012 -0.00040 -0.00085 48 2PX -0.00002 -0.00002 -0.00003 0.00010 0.00008 49 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 50 2PZ 0.00001 0.00001 0.00003 -0.00002 -0.00010 51 3S -0.00043 0.00106 -0.00080 0.00145 0.00370 52 3PX 0.00010 0.00009 0.00019 -0.00090 -0.00077 53 3PY 0.00024 -0.00043 0.00067 -0.00036 -0.00137 54 3PZ -0.00017 -0.00016 -0.00037 0.00000 -0.00002 55 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 56 4YY 0.00000 -0.00002 0.00004 -0.00019 -0.00028 57 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 58 4XY -0.00001 -0.00002 -0.00002 0.00007 0.00010 59 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 60 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 61 5 C 1S -0.00001 0.00001 -0.00012 0.69537 0.70897 62 2S 0.00005 0.00031 -0.00038 0.03426 0.03593 63 2PX 0.00005 -0.00026 -0.00006 -0.00040 -0.00036 64 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 65 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 66 3S 0.00033 -0.00223 0.00089 -0.00699 -0.01906 67 3PX -0.00042 0.00102 -0.00066 -0.00005 0.00024 68 3PY -0.00004 -0.00064 -0.00057 -0.00052 0.00480 69 3PZ 0.00045 -0.00086 0.00080 -0.00078 -0.00265 70 4XX -0.00004 0.00012 0.00007 -0.00633 -0.00617 71 4YY -0.00011 0.00010 -0.00003 -0.00639 -0.00596 72 4ZZ -0.00004 0.00005 -0.00003 -0.00629 -0.00610 73 4XY -0.00002 -0.00008 0.00004 -0.00009 0.00002 74 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 75 4YZ 0.00002 0.00007 0.00000 -0.00007 -0.00001 76 6 C 1S 0.00001 -0.00001 -0.00012 0.70863 -0.69571 77 2S 0.00030 0.00007 -0.00038 0.03493 -0.03528 78 2PX -0.00026 0.00004 -0.00006 -0.00041 0.00036 79 2PY -0.00015 -0.00002 -0.00014 -0.00024 -0.00010 80 2PZ 0.00021 -0.00003 0.00002 0.00061 -0.00066 81 3S -0.00225 0.00022 0.00089 -0.00733 0.01892 82 3PX 0.00104 -0.00037 -0.00066 -0.00005 -0.00024 83 3PY 0.00064 0.00007 0.00057 0.00043 0.00481 84 3PZ -0.00088 0.00040 0.00081 -0.00083 0.00264 85 4XX 0.00012 -0.00003 0.00007 -0.00645 0.00605 86 4YY 0.00010 -0.00011 -0.00003 -0.00650 0.00583 87 4ZZ 0.00006 -0.00003 -0.00003 -0.00640 0.00598 88 4XY 0.00008 0.00003 -0.00004 0.00009 0.00002 89 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 90 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 91 7 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 92 2S 0.00003 0.00012 0.00039 0.00140 -0.00069 93 8 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 94 2S -0.00005 0.00009 -0.00025 -0.00007 0.00000 95 9 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 96 2S 0.00011 0.00004 0.00039 0.00139 0.00072 97 10 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 98 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 99 11 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 100 2S -0.00006 -0.00002 -0.00005 -0.00012 -0.00029 101 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 102 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 103 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 104 3S 0.00050 -0.00001 0.00051 -0.00024 0.00028 105 3PX -0.00005 -0.00011 -0.00002 -0.00053 -0.00141 106 3PY -0.00008 0.00018 0.00001 -0.00018 -0.00084 107 3PZ -0.00027 0.00037 -0.00042 -0.00026 -0.00057 108 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 109 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 110 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 111 4XY 0.00000 0.00000 -0.00002 -0.00002 0.00005 112 4XZ -0.00001 0.00003 -0.00003 -0.00001 -0.00003 113 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 114 12 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 115 2S 0.00006 -0.00011 0.00012 0.00048 0.00083 116 13 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 117 2S -0.00002 -0.00006 -0.00005 -0.00012 0.00029 118 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 119 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 120 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 121 3S -0.00004 0.00049 0.00051 -0.00023 -0.00029 122 3PX -0.00011 -0.00005 -0.00001 -0.00055 0.00140 123 3PY -0.00019 0.00007 -0.00001 0.00020 -0.00084 124 3PZ 0.00039 -0.00025 -0.00041 -0.00027 0.00056 125 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 126 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 127 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 128 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 129 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 130 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 131 14 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 132 2S 0.00000 -0.00045 0.00010 -0.00027 -0.00023 133 15 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 134 2S -0.00011 0.00006 0.00012 0.00050 -0.00082 135 16 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 136 2S -0.00045 -0.00002 0.00011 -0.00027 0.00023 137 17 H 1S 0.00002 0.00001 0.00003 0.00001 0.00002 138 2S -0.00006 0.00008 0.00012 -0.00020 0.00028 139 18 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 140 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 141 19 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 142 2S 0.00024 0.00025 0.04864 -0.00058 -0.00001 143 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 144 2PY -0.00031 0.00029 0.00000 0.00000 -0.00008 145 2PZ -0.00014 -0.00015 -0.00067 -0.00010 0.00000 146 3S -0.00197 -0.00207 -0.01350 0.00274 0.00003 147 3PX -0.00029 -0.00031 -0.00060 0.00136 0.00001 148 3PY 0.00082 -0.00078 0.00000 0.00000 -0.00025 149 3PZ 0.00040 0.00042 -0.00001 -0.00099 -0.00001 150 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 151 4YY 0.00027 0.00028 -0.00875 0.00003 0.00000 152 4ZZ 0.00007 0.00007 -0.00878 0.00002 0.00000 153 4XY -0.00010 0.00009 0.00000 0.00000 0.00002 154 4XZ -0.00007 -0.00007 -0.00006 -0.00025 0.00000 155 4YZ 0.00012 -0.00011 0.00000 0.00000 -0.00003 156 20 O 1S -0.02506 0.99239 -0.00007 -0.00003 -0.00014 157 2S -0.00058 0.02573 0.00001 0.00009 -0.00035 158 2PX -0.00001 0.00026 0.00009 -0.00008 -0.00006 159 2PY 0.00004 -0.00088 0.00000 -0.00004 0.00003 160 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 161 3S -0.00053 0.01319 0.00114 -0.00003 0.00352 162 3PX -0.00012 0.00035 -0.00053 0.00028 0.00045 163 3PY -0.00009 -0.00038 0.00039 0.00072 -0.00031 164 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00007 165 4XX 0.00023 -0.00822 -0.00010 -0.00015 -0.00039 166 4YY 0.00017 -0.00830 -0.00050 -0.00003 -0.00038 167 4ZZ 0.00023 -0.00822 -0.00002 -0.00008 -0.00034 168 4XY 0.00001 -0.00001 -0.00016 0.00009 0.00017 169 4XZ 0.00002 0.00004 0.00020 0.00031 0.00038 170 4YZ 0.00000 0.00002 0.00020 -0.00004 -0.00013 171 21 O 1S 0.99239 0.02507 -0.00007 -0.00003 0.00014 172 2S 0.02572 0.00071 0.00001 0.00009 0.00035 173 2PX 0.00026 0.00001 0.00009 -0.00008 0.00006 174 2PY 0.00088 0.00000 0.00000 0.00004 0.00003 175 2PZ -0.00010 0.00002 -0.00006 0.00006 -0.00002 176 3S 0.01320 0.00014 0.00114 0.00003 -0.00351 177 3PX 0.00036 -0.00010 -0.00053 0.00028 -0.00045 178 3PY 0.00038 0.00010 -0.00039 -0.00072 -0.00032 179 3PZ -0.00015 0.00000 0.00039 -0.00014 -0.00008 180 4XX -0.00822 -0.00018 -0.00010 -0.00016 0.00038 181 4YY -0.00830 -0.00025 -0.00050 -0.00004 0.00038 182 4ZZ -0.00822 -0.00019 -0.00002 -0.00008 0.00034 183 4XY 0.00001 -0.00001 0.00016 -0.00009 0.00017 184 4XZ 0.00004 0.00002 0.00020 0.00032 -0.00037 185 4YZ -0.00002 0.00000 -0.00020 0.00005 -0.00013 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13 C 1S 1.99220 117 2S 0.68131 118 2PX 0.72497 119 2PY 0.68461 120 2PZ 0.69615 121 3S 0.58935 122 3PX 0.33284 123 3PY 0.27014 124 3PZ 0.28726 125 4XX 0.00504 126 4YY -0.00216 127 4ZZ -0.00062 128 4XY 0.00717 129 4XZ 0.00968 130 4YZ 0.00761 131 14 H 1S 0.53199 132 2S 0.32148 133 15 H 1S 0.52953 134 2S 0.32410 135 16 H 1S 0.53198 136 2S 0.32147 137 17 H 1S 0.53307 138 2S 0.35110 139 18 H 1S 0.53307 140 2S 0.35111 141 19 C 1S 1.99193 142 2S 0.70992 143 2PX 0.72997 144 2PY 0.53059 145 2PZ 0.72497 146 3S 0.45533 147 3PX 0.24760 148 3PY 0.09849 149 3PZ 0.23705 150 4XX 0.01406 151 4YY 0.00335 152 4ZZ 0.01373 153 4XY 0.01769 154 4XZ 0.00681 155 4YZ 0.01936 156 20 O 1S 1.99234 157 2S 0.89931 158 2PX 0.93692 159 2PY 0.96344 160 2PZ 1.01253 161 3S 1.00627 162 3PX 0.52120 163 3PY 0.55953 164 3PZ 0.56896 165 4XX 0.00129 166 4YY -0.00121 167 4ZZ -0.00485 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00695 171 21 O 1S 1.99234 172 2S 0.89932 173 2PX 0.93698 174 2PY 0.96368 175 2PZ 1.01224 176 3S 1.00624 177 3PX 0.52120 178 3PY 0.55968 179 3PZ 0.56867 180 4XX 0.00128 181 4YY -0.00123 182 4ZZ -0.00483 183 4XY 0.00766 184 4XZ 0.00371 185 4YZ 0.00696 186 22 H 1S 0.54013 187 2S 0.30935 188 23 H 1S 0.54161 189 2S 0.31782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999132 0.553586 -0.043970 -0.022710 -0.006316 0.109539 2 C 0.553586 4.905919 0.509928 -0.043922 -0.022809 -0.016796 3 C -0.043970 0.509928 4.906563 0.553247 -0.016998 -0.022862 4 C -0.022710 -0.043922 0.553247 4.999409 0.109779 -0.006331 5 C -0.006316 -0.022809 -0.016998 0.109779 4.923831 0.490225 6 C 0.109539 -0.016796 -0.022862 -0.006331 0.490225 4.923594 7 H -0.018581 -0.004212 0.002110 0.001040 -0.042183 0.381024 8 H 0.000138 0.007381 -0.042418 0.361910 -0.008920 0.001103 9 H 0.001041 0.002103 -0.004217 -0.018680 0.381031 -0.042174 10 H 0.361917 -0.042415 0.007378 0.000136 0.001096 -0.008886 11 C -0.033030 -0.031233 -0.023506 0.374445 -0.004162 -0.014440 12 H 0.002378 0.001692 -0.005873 -0.039432 0.002067 0.000341 13 C 0.374513 -0.023532 -0.031227 -0.033018 -0.014398 -0.004079 14 H 0.001393 0.001072 0.003497 -0.033814 -0.010485 0.000554 15 H -0.039440 -0.005855 0.001684 0.002390 0.000341 0.002062 16 H -0.033810 0.003489 0.001075 0.001384 0.000553 -0.010525 17 H -0.052125 0.367123 -0.051763 0.006078 -0.000073 0.000632 18 H 0.006076 -0.051738 0.367139 -0.052129 0.000630 -0.000075 19 C 0.000261 -0.000126 -0.000127 0.000260 -0.058183 -0.058168 20 O -0.000387 0.000473 0.000583 -0.010807 0.230584 -0.039170 21 O -0.010786 0.000577 0.000475 -0.000390 -0.039175 0.230704 22 H -0.000074 0.000006 0.000006 -0.000074 0.003985 0.003978 23 H 0.000712 -0.000061 -0.000062 0.000715 0.004881 0.004893 7 8 9 10 11 12 1 C -0.018581 0.000138 0.001041 0.361917 -0.033030 0.002378 2 C -0.004212 0.007381 0.002103 -0.042415 -0.031233 0.001692 3 C 0.002110 -0.042418 -0.004217 0.007378 -0.023506 -0.005873 4 C 0.001040 0.361910 -0.018680 0.000136 0.374445 -0.039432 5 C -0.042183 -0.008920 0.381031 0.001096 -0.004162 0.002067 6 C 0.381024 0.001103 -0.042174 -0.008886 -0.014440 0.000341 7 H 0.540627 -0.000034 -0.000191 -0.000376 0.000286 0.000003 8 H -0.000034 0.613636 -0.000384 -0.000004 -0.051194 -0.000657 9 H -0.000191 -0.000384 0.540782 -0.000033 0.000466 -0.000059 10 H -0.000376 -0.000004 -0.000033 0.613632 0.005215 -0.000112 11 C 0.000286 -0.051194 0.000466 0.005215 5.060597 0.375813 12 H 0.000003 -0.000657 -0.000059 -0.000112 0.375813 0.602083 13 C 0.000456 0.005215 0.000285 -0.051204 0.333674 -0.034052 14 H -0.000050 -0.000667 0.000522 -0.000156 0.352761 -0.042558 15 H -0.000059 -0.000112 0.000003 -0.000656 -0.034070 -0.012448 16 H 0.000522 -0.000156 -0.000050 -0.000665 -0.027669 0.004407 17 H 0.000297 -0.000145 0.000020 -0.007996 -0.000156 -0.000001 18 H 0.000020 -0.007993 0.000299 -0.000145 0.005697 -0.000050 19 C 0.005651 -0.000038 0.005647 -0.000038 -0.000444 -0.000014 20 O 0.002501 0.000524 -0.036739 -0.000011 -0.004490 0.000029 21 O -0.036727 -0.000011 0.002500 0.000523 0.000323 -0.000028 22 H 0.000081 0.000000 0.000082 0.000000 0.000065 -0.000002 23 H -0.000393 0.000009 -0.000394 0.000009 0.000520 0.000088 13 14 15 16 17 18 1 C 0.374513 0.001393 -0.039440 -0.033810 -0.052125 0.006076 2 C -0.023532 0.001072 -0.005855 0.003489 0.367123 -0.051738 3 C -0.031227 0.003497 0.001684 0.001075 -0.051763 0.367139 4 C -0.033018 -0.033814 0.002390 0.001384 0.006078 -0.052129 5 C -0.014398 -0.010485 0.000341 0.000553 -0.000073 0.000630 6 C -0.004079 0.000554 0.002062 -0.010525 0.000632 -0.000075 7 H 0.000456 -0.000050 -0.000059 0.000522 0.000297 0.000020 8 H 0.005215 -0.000667 -0.000112 -0.000156 -0.000145 -0.007993 9 H 0.000285 0.000522 0.000003 -0.000050 0.000020 0.000299 10 H -0.051204 -0.000156 -0.000656 -0.000665 -0.007996 -0.000145 11 C 0.333674 0.352761 -0.034070 -0.027669 -0.000156 0.005697 12 H -0.034052 -0.042558 -0.012448 0.004407 -0.000001 -0.000050 13 C 5.060547 -0.027678 0.375832 0.352735 0.005699 -0.000155 14 H -0.027678 0.605918 0.004403 -0.012410 0.000017 -0.000199 15 H 0.375832 0.004403 0.602111 -0.042582 -0.000050 -0.000001 16 H 0.352735 -0.012410 -0.042582 0.605961 -0.000199 0.000017 17 H 0.005699 0.000017 -0.000050 -0.000199 0.624233 -0.007408 18 H -0.000155 -0.000199 -0.000001 0.000017 -0.007408 0.624207 19 C -0.000448 -0.000290 -0.000014 -0.000292 0.000000 0.000000 20 O 0.000317 0.013062 -0.000028 0.000124 0.000001 -0.000014 21 O -0.004501 0.000123 0.000029 0.013091 -0.000014 0.000001 22 H 0.000065 0.000258 -0.000002 0.000259 0.000000 0.000000 23 H 0.000525 -0.001798 0.000088 -0.001805 0.000000 0.000000 19 20 21 22 23 1 C 0.000261 -0.000387 -0.010786 -0.000074 0.000712 2 C -0.000126 0.000473 0.000577 0.000006 -0.000061 3 C -0.000127 0.000583 0.000475 0.000006 -0.000062 4 C 0.000260 -0.010807 -0.000390 -0.000074 0.000715 5 C -0.058183 0.230584 -0.039175 0.003985 0.004881 6 C -0.058168 -0.039170 0.230704 0.003978 0.004893 7 H 0.005651 0.002501 -0.036727 0.000081 -0.000393 8 H -0.000038 0.000524 -0.000011 0.000000 0.000009 9 H 0.005647 -0.036739 0.002500 0.000082 -0.000394 10 H -0.000038 -0.000011 0.000523 0.000000 0.000009 11 C -0.000444 -0.004490 0.000323 0.000065 0.000520 12 H -0.000014 0.000029 -0.000028 -0.000002 0.000088 13 C -0.000448 0.000317 -0.004501 0.000065 0.000525 14 H -0.000290 0.013062 0.000123 0.000258 -0.001798 15 H -0.000014 -0.000028 0.000029 -0.000002 0.000088 16 H -0.000292 0.000124 0.013091 0.000259 -0.001805 17 H 0.000000 0.000001 -0.000014 0.000000 0.000000 18 H 0.000000 -0.000014 0.000001 0.000000 0.000000 19 C 4.669041 0.255706 0.255605 0.366212 0.360633 20 O 0.255706 8.190667 -0.042482 -0.035485 -0.050929 21 O 0.255605 -0.042482 8.190469 -0.035476 -0.050926 22 H 0.366212 -0.035485 -0.035476 0.618351 -0.072757 23 H 0.360633 -0.050929 -0.050926 -0.072757 0.665483 Mulliken charges: 1 1 C -0.149458 2 C -0.110648 3 C -0.110663 4 C -0.149487 5 C 0.074700 6 C 0.074856 7 H 0.168186 8 H 0.122817 9 H 0.168141 10 H 0.122792 11 C -0.285469 12 H 0.146384 13 C -0.285571 14 H 0.146524 15 H 0.146374 16 H 0.146546 17 H 0.115830 18 H 0.115821 19 C 0.199165 20 O -0.474028 21 O -0.473902 22 H 0.150520 23 H 0.140570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026665 2 C 0.005182 3 C 0.005158 4 C -0.026670 5 C 0.242841 6 C 0.243042 11 C 0.007439 13 C 0.007349 19 C 0.490254 20 O -0.474028 21 O -0.473902 APT charges: 1 1 C 0.123182 2 C -0.098677 3 C -0.099708 4 C 0.123853 5 C 0.345430 6 C 0.346064 7 H 0.008217 8 H -0.027084 9 H 0.008096 10 H -0.027101 11 C 0.068950 12 H -0.041885 13 C 0.068939 14 H -0.021303 15 H -0.041905 16 H -0.021288 17 H 0.001888 18 H 0.001934 19 C 0.788492 20 O -0.678193 21 O -0.678805 22 H -0.078398 23 H -0.070698 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096082 2 C -0.096789 3 C -0.097774 4 C 0.096769 5 C 0.353526 6 C 0.354281 11 C 0.005762 13 C 0.005746 19 C 0.639396 20 O -0.678193 21 O -0.678805 Electronic spatial extent (au): = 1462.9083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2915 Y= -0.0008 Z= -0.2506 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0608 YY= -66.2576 ZZ= -61.0978 XY= 0.0026 XZ= -2.5913 YZ= -0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5887 YY= -1.7855 ZZ= 3.3743 XY= 0.0026 XZ= -2.5913 YZ= -0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3371 YYY= 0.0084 ZZZ= -4.5880 XYY= 4.5856 XXY= -0.0131 XXZ= 2.3231 XZZ= -4.2932 YZZ= -0.0046 YYZ= -4.6297 XYZ= 0.0093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3919 YYYY= -454.0221 ZZZZ= -400.8088 XXXY= 0.0309 XXXZ= -25.2361 YYYX= -0.0021 YYYZ= -0.0027 ZZZX= 1.4165 ZZZY= 0.0191 XXYY= -270.3152 XXZZ= -230.4637 YYZZ= -137.0173 XXYZ= -0.0192 YYXZ= -2.4748 ZZXY= -0.0051 N-N= 6.505294166571D+02 E-N=-2.466027432503D+03 KE= 4.958567025572D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176872 29.026248 2 O -19.176793 29.026255 3 O -10.292298 15.888379 4 O -10.238598 15.880971 5 O -10.238017 15.892083 6 O -10.186444 15.888639 7 O -10.186402 15.885875 8 O -10.180368 15.882765 9 O -10.180192 15.889177 10 O -10.169362 15.876097 11 O -10.168859 15.885780 12 O -1.107167 2.296514 13 O -1.013195 2.785726 14 O -0.829083 1.400527 15 O -0.765909 1.721693 16 O -0.733693 1.473749 17 O -0.728676 1.513930 18 O -0.643758 1.895227 19 O -0.614530 1.756572 20 O -0.603986 1.457176 21 O -0.584675 1.408521 22 O -0.532372 1.336104 23 O -0.511529 1.178853 24 O -0.494177 0.996015 25 O -0.470195 1.352497 26 O -0.446715 1.573901 27 O -0.443553 1.142416 28 O -0.441056 1.574294 29 O -0.405579 1.357448 30 O -0.397902 1.212972 31 O -0.389632 1.719229 32 O -0.384145 1.292252 33 O -0.373277 1.574795 34 O -0.355256 2.367160 35 O -0.348813 1.413614 36 O -0.328582 1.796817 37 O -0.319425 1.469994 38 O -0.317077 1.391313 39 O -0.286256 1.368486 40 O -0.198003 1.279575 41 O -0.185595 1.798713 42 V -0.006984 1.479551 43 V 0.010187 1.673684 44 V 0.083778 0.939958 45 V 0.112321 0.984381 46 V 0.119130 1.770332 47 V 0.122479 1.842320 48 V 0.123162 1.000508 49 V 0.135171 1.073481 50 V 0.144247 1.535404 51 V 0.145257 1.041240 52 V 0.163939 1.653309 53 V 0.171446 1.388471 54 V 0.177646 1.367725 55 V 0.192701 1.270983 56 V 0.197765 2.353185 57 V 0.203003 1.219661 58 V 0.228849 1.314869 59 V 0.236117 1.143510 60 V 0.242709 1.412258 61 V 0.249119 1.439821 62 V 0.304392 1.683467 63 V 0.313626 1.479590 64 V 0.326619 1.752165 65 V 0.370134 2.525736 66 V 0.432160 1.929594 67 V 0.473977 1.814288 68 V 0.477968 1.842633 69 V 0.491398 1.615947 70 V 0.508292 2.036187 71 V 0.523166 2.095719 72 V 0.546526 2.522337 73 V 0.547875 1.756171 74 V 0.548670 2.108254 75 V 0.568901 2.371449 76 V 0.579349 2.171835 77 V 0.607435 2.323781 78 V 0.613357 1.950970 79 V 0.618230 1.942506 80 V 0.636311 2.358932 81 V 0.663093 2.521654 82 V 0.678634 2.531998 83 V 0.712836 2.399540 84 V 0.722931 2.418542 85 V 0.740945 2.512554 86 V 0.751906 2.579636 87 V 0.775357 2.174211 88 V 0.795756 2.393667 89 V 0.798769 2.614790 90 V 0.810681 2.533359 91 V 0.828475 2.500817 92 V 0.842053 2.285614 93 V 0.854433 2.766086 94 V 0.864511 2.706377 95 V 0.880609 2.597140 96 V 0.884456 2.489820 97 V 0.885201 2.710208 98 V 0.887091 2.868277 99 V 0.898058 2.577298 100 V 0.913822 2.700625 101 V 0.937170 2.656059 102 V 0.940293 2.589346 103 V 0.951224 2.714889 104 V 1.007940 2.256274 105 V 1.014399 2.335873 106 V 1.022970 2.836224 107 V 1.027218 2.465371 108 V 1.092066 3.076143 109 V 1.099191 2.654686 110 V 1.114148 2.823049 111 V 1.149197 2.615992 112 V 1.151833 2.999901 113 V 1.189423 2.470840 114 V 1.204055 2.548082 115 V 1.251287 2.394802 116 V 1.264410 2.522651 117 V 1.367264 2.620217 118 V 1.370431 2.851720 119 V 1.398330 2.557533 120 V 1.427112 2.655539 121 V 1.432158 2.569742 122 V 1.438583 2.643567 123 V 1.475733 2.604511 124 V 1.492049 2.727393 125 V 1.526430 2.731794 126 V 1.585294 2.729146 127 V 1.639979 2.848181 128 V 1.661072 2.867786 129 V 1.720432 2.847690 130 V 1.723418 2.956049 131 V 1.758449 2.890027 132 V 1.770892 3.084059 133 V 1.794195 3.089678 134 V 1.860004 3.080331 135 V 1.877767 3.223104 136 V 1.885336 3.369051 137 V 1.908418 3.243851 138 V 1.935595 3.247681 139 V 1.958248 3.419613 140 V 1.976511 3.549567 141 V 1.978370 3.699522 142 V 1.981025 3.551359 143 V 2.000547 3.502603 144 V 2.019373 3.666208 145 V 2.041564 3.521413 146 V 2.088886 3.490908 147 V 2.120238 3.689728 148 V 2.140802 3.517744 149 V 2.160256 3.640840 150 V 2.230087 3.505904 151 V 2.254874 3.549594 152 V 2.262041 3.557653 153 V 2.279847 3.600137 154 V 2.291949 3.680111 155 V 2.309569 3.817509 156 V 2.318538 3.601924 157 V 2.371176 3.779127 158 V 2.401507 3.844962 159 V 2.434364 3.875141 160 V 2.448093 3.771410 161 V 2.451442 3.854178 162 V 2.484074 3.927508 163 V 2.522282 3.909394 164 V 2.545392 4.007189 165 V 2.598895 4.362562 166 V 2.627399 4.427843 167 V 2.645173 4.262168 168 V 2.675695 4.223217 169 V 2.692957 4.304547 170 V 2.694420 4.369011 171 V 2.736156 4.291627 172 V 2.765948 4.303100 173 V 2.803874 4.577594 174 V 2.866860 4.485897 175 V 2.879931 4.651873 176 V 2.944565 4.768113 177 V 3.105781 4.916600 178 V 3.131185 4.838722 179 V 4.006248 10.862547 180 V 4.105741 10.794551 181 V 4.127668 10.147715 182 V 4.252016 10.394785 183 V 4.268095 10.250062 184 V 4.362050 10.479294 185 V 4.370185 10.258827 186 V 4.448560 10.340498 187 V 4.489352 10.367761 188 V 4.649644 10.705340 189 V 4.874501 11.552510 Total kinetic energy from orbitals= 4.958567025572D+02 Exact polarizability: 121.190 0.011 96.577 -6.401 -0.005 86.091 Approx polarizability: 204.012 0.055 180.116 -8.214 0.012 127.239 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 --- -528.8334 -6.5902 0.0008 0.0010 0.0010 1.4296 Low frequencies --- 12.4835 98.4923 123.0573 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6327362 5.1134606 9.0298897 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 -- -528.8334 98.4875 123.0537 Red. masses -- 6.9479 4.2689 2.4714 Frc consts -- 1.1448 0.0244 0.0220 IR Inten -- 0.4128 0.0098 10.0914 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.08 0.14 -0.19 0.06 0.02 -0.01 0.00 0.03 2 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 3 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 4 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 5 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 6 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 7 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 8 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.01 0.00 0.03 9 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 10 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 11 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 12 1 -0.11 -0.02 0.11 0.07 0.10 0.02 0.05 -0.01 0.02 13 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 14 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 15 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 16 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 17 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 18 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 19 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 20 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 21 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 22 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 23 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1250 172.9986 200.0118 Red. masses -- 4.5133 4.0390 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4466 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.07 0.16 0.04 0.00 0.06 0.00 0.02 -0.01 2 6 0.08 -0.02 0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 3 6 -0.08 -0.02 -0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 4 6 -0.21 -0.07 -0.16 0.04 0.00 0.06 0.00 0.02 0.01 5 6 0.06 0.07 0.09 0.02 0.00 0.09 -0.01 -0.02 0.00 6 6 -0.06 0.07 -0.09 0.02 -0.01 0.09 0.01 -0.02 0.00 7 1 0.09 0.09 -0.06 0.09 0.01 0.10 0.00 -0.03 0.01 8 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 -0.03 0.01 0.02 9 1 -0.09 0.09 0.06 0.09 -0.01 0.10 0.00 -0.03 -0.01 10 1 0.28 -0.08 0.22 0.04 0.00 0.07 0.03 0.01 -0.02 11 6 0.03 0.01 -0.05 0.21 0.00 0.11 0.16 -0.01 0.05 12 1 0.20 0.04 -0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 13 6 -0.03 0.01 0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 14 1 0.10 0.05 0.13 0.24 -0.02 0.23 0.31 0.16 0.31 15 1 -0.20 0.04 0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 16 1 -0.10 0.05 -0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 17 1 0.16 -0.05 0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 18 1 -0.16 -0.05 -0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 19 6 0.00 -0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 20 8 0.08 0.02 0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 21 8 -0.08 0.02 -0.18 -0.12 0.00 -0.09 0.04 -0.01 0.05 22 1 0.00 0.06 0.00 -0.17 0.00 -0.27 0.00 -0.05 0.00 23 1 0.00 -0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.2497 278.3647 369.6420 Red. masses -- 6.9584 4.5425 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3915 0.2560 0.6292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 2 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 3 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 4 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 5 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 6 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 7 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 8 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 9 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 10 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 11 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 12 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 13 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 14 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 15 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 16 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 17 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 18 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 19 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 20 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 21 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 22 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8348 539.4767 592.9185 Red. masses -- 4.7172 4.0279 3.8966 Frc consts -- 0.7168 0.6907 0.8071 IR Inten -- 6.5688 0.8392 0.0396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 -0.10 0.04 0.01 2 6 0.14 0.04 0.20 0.21 -0.14 0.00 0.04 0.07 0.16 3 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 -0.03 0.06 -0.17 4 6 0.11 0.05 0.02 -0.02 -0.03 0.14 0.11 0.03 -0.01 5 6 -0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 0.18 6 6 0.20 0.00 0.17 0.00 0.00 -0.03 -0.20 0.00 -0.19 7 1 0.13 0.03 0.12 -0.10 0.05 -0.11 -0.24 0.04 -0.23 8 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 -0.05 0.01 0.02 9 1 -0.13 0.03 -0.12 0.10 0.05 0.11 0.23 0.04 0.22 10 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 0.05 0.03 -0.02 11 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 0.01 -0.07 -0.04 12 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 -0.17 -0.03 0.12 13 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 -0.01 -0.06 0.05 14 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 -0.06 -0.08 -0.25 15 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 0.17 -0.03 -0.11 16 1 0.02 -0.10 0.17 0.08 0.09 -0.12 0.05 -0.08 0.25 17 1 0.31 -0.03 0.37 0.45 -0.05 0.11 0.18 -0.04 0.33 18 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 -0.18 -0.03 -0.34 19 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 8 0.06 0.03 0.06 -0.01 0.01 -0.01 -0.05 -0.03 -0.06 21 8 -0.06 0.03 -0.06 0.01 0.01 0.01 0.05 -0.03 0.06 22 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 595.6448 707.3972 745.7552 Red. masses -- 5.4297 1.2350 5.6453 Frc consts -- 1.1350 0.3641 1.8498 IR Inten -- 0.8932 31.6071 1.8720 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.31 0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 2 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 3 6 0.14 -0.03 -0.16 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 4 6 0.01 -0.31 0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 5 6 -0.06 0.02 -0.08 0.01 0.02 -0.03 -0.09 0.02 0.09 6 6 -0.04 -0.02 -0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 7 1 -0.19 0.00 -0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 8 1 0.05 -0.30 0.09 0.39 0.11 0.24 0.20 0.02 0.13 9 1 -0.21 0.00 -0.15 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 10 1 0.04 0.30 0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 11 6 -0.05 -0.05 0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 12 1 -0.13 0.11 0.19 -0.01 0.01 0.02 0.05 -0.04 -0.05 13 6 -0.05 0.05 0.20 0.00 0.00 0.02 -0.02 0.01 0.00 14 1 -0.09 0.04 -0.03 0.00 -0.02 0.02 0.03 0.04 0.07 15 1 -0.14 -0.11 0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 16 1 -0.09 -0.04 -0.05 0.00 0.02 0.02 0.03 -0.04 0.07 17 1 0.02 -0.21 -0.09 0.31 -0.03 0.24 0.27 -0.07 0.22 18 1 0.04 0.21 -0.06 0.31 0.03 0.24 0.27 0.07 0.22 19 6 -0.01 0.00 0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 20 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 21 8 -0.01 0.01 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 22 1 -0.01 0.00 0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 23 1 -0.02 0.00 0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 16 17 18 A A A Frequencies -- 782.8978 811.9939 834.9245 Red. masses -- 1.2027 1.8122 1.4813 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7247 0.0034 19.2682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 0.02 0.06 0.01 0.02 0.02 0.01 2 6 -0.03 0.00 -0.03 0.10 -0.04 0.02 0.06 -0.01 0.00 3 6 -0.03 0.00 -0.03 -0.10 -0.04 -0.03 -0.06 -0.01 0.00 4 6 -0.02 -0.05 0.00 -0.02 0.07 -0.01 -0.02 0.02 -0.01 5 6 -0.01 -0.02 0.00 0.08 0.07 -0.02 -0.08 -0.06 0.05 6 6 -0.01 0.02 0.00 -0.08 0.07 0.02 0.08 -0.06 -0.05 7 1 0.37 -0.21 0.32 0.17 -0.05 0.21 -0.36 0.21 -0.42 8 1 0.06 -0.03 0.08 0.47 0.14 0.25 0.17 0.05 0.11 9 1 0.36 0.21 0.32 -0.18 -0.05 -0.21 0.36 0.21 0.42 10 1 0.06 0.03 0.08 -0.47 0.14 -0.25 -0.17 0.05 -0.10 11 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.03 -0.02 -0.01 -0.06 12 1 0.15 -0.12 -0.15 0.06 -0.03 -0.11 0.07 0.01 -0.15 13 6 -0.03 0.03 -0.02 0.03 -0.02 0.03 0.02 -0.01 0.06 14 1 0.07 0.09 0.16 0.00 -0.04 0.10 0.03 0.02 0.06 15 1 0.15 0.12 -0.15 -0.06 -0.03 0.11 -0.07 0.02 0.15 16 1 0.07 -0.09 0.16 0.00 -0.04 -0.11 -0.02 0.01 -0.05 17 1 0.22 -0.09 0.21 -0.15 0.00 -0.18 -0.14 0.04 -0.18 18 1 0.22 0.09 0.21 0.15 0.00 0.17 0.14 0.05 0.18 19 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.03 0.00 20 8 0.01 -0.03 0.00 0.04 -0.05 -0.03 0.00 0.01 -0.01 21 8 0.01 0.03 0.00 -0.04 -0.05 0.03 0.00 0.01 0.01 22 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.08 0.00 23 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.06 0.00 19 20 21 A A A Frequencies -- 840.1726 855.6441 875.8244 Red. masses -- 2.2455 1.4314 3.2611 Frc consts -- 0.9339 0.6175 1.4738 IR Inten -- 0.0201 0.2019 20.3598 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 2 6 0.05 -0.01 -0.05 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 3 6 0.05 0.01 -0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 4 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 5 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 6 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.17 0.08 7 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.34 0.38 -0.19 8 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 9 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 0.35 0.38 0.20 10 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 11 6 -0.11 0.14 0.10 0.04 0.06 0.08 0.02 0.01 -0.01 12 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 13 6 -0.11 -0.14 0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 14 1 0.08 0.41 0.35 -0.13 -0.17 -0.17 0.01 0.03 -0.06 15 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 16 1 0.08 -0.41 0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 17 1 0.03 0.02 -0.09 0.26 0.01 0.14 0.14 0.01 0.10 18 1 0.03 -0.02 -0.09 0.26 -0.01 0.15 -0.13 0.01 -0.09 19 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 21 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 22 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8049 948.6932 961.8725 Red. masses -- 2.2213 3.1666 1.2950 Frc consts -- 1.1193 1.6792 0.7059 IR Inten -- 0.6112 48.4094 1.6035 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 2 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 0.03 0.02 0.04 3 6 0.04 -0.04 -0.04 0.02 0.01 0.04 0.03 -0.03 0.05 4 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.00 -0.06 5 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 6 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 7 1 -0.01 0.10 -0.11 0.39 0.19 -0.06 0.12 -0.20 0.15 8 1 -0.05 0.11 -0.26 0.06 -0.02 0.08 0.50 0.07 0.15 9 1 0.01 0.10 0.11 -0.39 0.20 0.06 0.13 0.20 0.15 10 1 0.05 0.11 0.25 -0.05 -0.02 -0.08 0.49 -0.07 0.16 11 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 12 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 -0.01 0.15 -0.02 13 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 14 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.02 -0.01 15 1 0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 -0.15 -0.01 16 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 17 1 -0.22 -0.24 0.07 0.22 0.03 0.11 -0.23 0.09 -0.19 18 1 0.22 -0.24 -0.07 -0.22 0.03 -0.11 -0.26 -0.10 -0.21 19 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 20 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 21 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 22 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 25 26 27 A A A Frequencies -- 962.4946 1007.0664 1012.0978 Red. masses -- 1.7851 5.4120 1.7601 Frc consts -- 0.9743 3.2339 1.0623 IR Inten -- 12.9568 19.6529 7.3902 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 2 6 -0.03 -0.04 -0.12 0.00 0.00 -0.03 0.08 -0.06 -0.05 3 6 0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 4 6 -0.01 0.10 -0.01 0.02 0.03 0.04 0.05 0.09 0.04 5 6 0.01 -0.02 0.01 0.21 0.06 -0.19 0.02 0.02 0.01 6 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 7 1 -0.08 -0.03 -0.02 0.15 -0.24 -0.08 0.08 -0.01 0.05 8 1 0.11 0.11 -0.01 -0.23 -0.01 -0.02 -0.49 0.00 -0.33 9 1 0.07 -0.05 0.00 0.15 0.24 -0.08 -0.08 -0.01 -0.05 10 1 -0.15 0.12 0.00 -0.24 0.00 -0.03 0.48 0.00 0.33 11 6 -0.02 -0.04 -0.06 -0.01 -0.02 0.00 0.02 -0.03 -0.08 12 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 13 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 14 1 0.02 -0.06 0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 15 1 -0.06 -0.07 0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 16 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 17 1 0.52 -0.14 0.34 0.09 -0.01 0.04 -0.15 0.02 -0.27 18 1 -0.50 -0.13 -0.32 0.08 0.01 0.03 0.15 0.03 0.27 19 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 20 8 0.00 0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 21 8 0.00 0.03 0.00 -0.05 -0.17 0.02 0.01 -0.01 0.00 22 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 23 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2388 1053.6276 1071.1446 Red. masses -- 2.7683 1.9942 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1880 5.9491 96.9815 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.14 0.02 0.07 0.04 0.05 0.03 0.00 0.04 2 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 -0.01 0.03 0.00 3 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 -0.01 -0.03 0.00 4 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 0.03 0.00 0.04 5 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 6 6 0.01 0.02 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 7 1 -0.01 0.13 -0.08 0.06 0.00 -0.03 -0.29 -0.50 0.16 8 1 0.15 -0.16 -0.33 0.13 0.07 0.06 -0.14 -0.03 -0.08 9 1 -0.01 -0.13 -0.09 -0.06 0.00 0.03 -0.29 0.50 0.17 10 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 -0.14 0.03 -0.08 11 6 0.03 0.15 -0.06 0.17 -0.01 0.01 0.01 0.01 -0.02 12 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 -0.12 0.05 13 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 0.01 -0.01 -0.02 14 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 0.03 0.10 -0.06 15 1 0.03 -0.17 -0.06 0.25 0.05 -0.38 0.00 0.12 0.05 16 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 0.03 -0.10 -0.06 17 1 0.03 0.07 0.21 0.00 -0.01 -0.08 0.05 0.08 0.01 18 1 0.03 -0.07 0.21 0.00 -0.01 0.08 0.05 -0.08 0.01 19 6 -0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 -0.13 20 8 0.01 0.00 -0.01 0.02 0.01 -0.01 -0.08 0.00 0.06 21 8 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.07 0.00 0.06 22 1 -0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 -0.11 23 1 -0.01 0.00 0.02 0.00 0.05 0.00 0.09 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.3109 1111.4540 1158.1790 Red. masses -- 3.1548 1.7231 1.4830 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6404 0.6258 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.04 0.01 -0.06 0.00 0.00 0.00 2 6 -0.02 0.01 0.01 -0.04 0.10 0.03 0.00 0.00 0.00 3 6 0.02 0.01 -0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 4 6 0.02 -0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 5 6 -0.13 0.00 0.21 -0.01 -0.01 0.00 -0.02 0.01 0.01 6 6 0.13 0.00 -0.21 -0.01 0.01 0.00 -0.02 -0.01 0.01 7 1 0.58 -0.12 0.04 0.03 0.03 0.00 -0.02 -0.01 0.01 8 1 -0.04 -0.03 -0.02 0.10 -0.03 -0.31 -0.02 0.00 0.02 9 1 -0.59 -0.11 -0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 10 1 0.04 -0.03 0.01 0.10 0.03 -0.31 -0.02 0.00 0.02 11 6 -0.04 0.00 -0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 12 1 0.05 -0.01 -0.08 -0.03 -0.24 0.11 -0.01 -0.03 0.02 13 6 0.04 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 14 1 0.01 0.05 0.09 -0.01 -0.16 0.12 0.01 0.03 -0.02 15 1 -0.05 -0.01 0.08 -0.03 0.24 0.12 -0.01 0.03 0.02 16 1 -0.01 0.04 -0.09 -0.01 0.16 0.12 0.01 -0.03 -0.02 17 1 0.01 0.01 0.02 0.13 0.47 -0.10 0.01 0.02 -0.01 18 1 -0.01 0.01 -0.02 0.13 -0.47 -0.10 0.01 -0.02 -0.01 19 6 0.00 -0.12 0.00 -0.01 0.00 0.01 0.12 0.00 0.14 20 8 0.10 0.04 -0.10 0.01 0.00 0.00 -0.02 0.01 -0.05 21 8 -0.10 0.04 0.10 0.01 0.00 0.00 -0.02 -0.01 -0.05 22 1 0.00 0.16 0.00 -0.01 0.00 0.01 0.27 0.00 -0.65 23 1 0.00 0.19 0.00 -0.01 0.00 0.01 -0.61 0.00 0.29 34 35 36 A A A Frequencies -- 1184.5349 1184.7895 1206.2029 Red. masses -- 1.1418 1.1714 1.8406 Frc consts -- 0.9439 0.9688 1.5778 IR Inten -- 45.5268 1.4689 208.3075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.05 -0.04 0.05 0.01 0.01 0.00 2 6 0.01 0.01 -0.01 0.02 0.04 -0.02 0.00 0.01 0.00 3 6 0.02 -0.02 -0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 4 6 -0.03 0.01 0.02 0.04 -0.03 -0.05 0.01 -0.01 0.00 5 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 6 6 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.06 0.05 -0.05 7 1 0.00 -0.03 0.04 0.00 -0.01 0.01 0.31 0.31 -0.18 8 1 -0.23 0.03 0.44 0.26 -0.04 -0.38 -0.10 0.00 0.18 9 1 0.00 0.03 0.05 0.00 0.00 0.00 0.31 -0.31 -0.18 10 1 -0.13 -0.01 0.28 -0.32 -0.05 0.52 -0.10 0.00 0.18 11 6 0.01 0.02 0.00 0.00 -0.01 0.01 -0.02 0.00 0.01 12 1 -0.01 -0.01 0.04 -0.01 -0.11 0.05 0.07 0.27 -0.20 13 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 14 1 0.06 0.29 -0.19 0.00 -0.01 0.00 -0.02 -0.01 0.02 15 1 -0.02 0.04 0.06 0.00 -0.10 -0.04 0.07 -0.27 -0.20 16 1 0.06 -0.27 -0.18 0.02 -0.11 -0.07 -0.02 0.01 0.02 17 1 0.14 0.31 -0.13 0.19 0.42 -0.17 0.10 0.23 -0.09 18 1 0.20 -0.43 -0.18 -0.13 0.29 0.12 0.10 -0.23 -0.09 19 6 -0.04 0.00 0.01 -0.01 0.00 0.00 0.09 0.00 -0.06 20 8 0.03 0.00 -0.02 0.01 0.00 0.00 -0.10 -0.02 0.08 21 8 0.03 0.00 -0.02 0.01 0.00 0.00 -0.10 0.02 0.08 22 1 -0.04 0.00 0.06 -0.01 0.02 0.01 0.09 0.00 -0.09 23 1 0.05 0.00 -0.01 0.01 -0.02 0.00 -0.03 0.00 -0.03 37 38 39 A A A Frequencies -- 1208.0915 1236.3033 1298.8919 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0165 22.2962 3.1953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 5 6 0.00 0.00 0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 6 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 7 1 0.02 0.03 -0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 8 1 0.01 0.00 -0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 9 1 -0.02 0.03 0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 10 1 -0.01 0.00 0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 11 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 12 1 0.00 -0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 13 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 14 1 0.00 0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 15 1 0.00 -0.01 0.00 0.11 -0.41 -0.33 -0.04 0.51 0.21 16 1 0.00 0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 17 1 0.00 0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 18 1 0.00 0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 19 6 0.00 0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 20 8 0.02 -0.01 0.02 0.03 0.01 -0.03 0.00 0.00 0.00 21 8 -0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 22 1 0.00 -0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 23 1 0.00 0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2781 1318.7104 1371.3547 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2742 1.9947 1.4551 IR Inten -- 0.0002 6.0259 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.02 0.10 0.02 0.01 -0.03 2 6 0.00 0.00 0.00 0.05 0.05 -0.05 0.02 0.04 -0.02 3 6 0.00 0.00 0.00 0.05 -0.05 -0.05 -0.02 0.04 0.02 4 6 0.00 0.00 0.00 -0.05 -0.02 0.10 -0.02 0.01 0.03 5 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 6 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 7 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.17 0.01 -0.28 9 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.02 0.02 0.02 -0.17 0.01 0.28 11 6 0.00 0.00 0.01 0.01 0.12 -0.08 -0.02 -0.08 0.06 12 1 0.01 0.05 -0.03 -0.07 -0.23 0.18 0.08 0.24 -0.18 13 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 0.02 -0.08 -0.06 14 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 0.06 0.36 -0.27 15 1 -0.01 0.05 0.03 -0.07 0.22 0.17 -0.08 0.24 0.19 16 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 -0.06 0.36 0.27 17 1 0.01 0.01 0.00 0.09 0.14 -0.09 -0.11 -0.24 0.09 18 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 0.11 -0.24 -0.09 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 0.03 0.00 23 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 43 44 45 A A A Frequencies -- 1403.4403 1453.8240 1464.5471 Red. masses -- 1.5892 2.5660 1.3329 Frc consts -- 1.8442 3.1955 1.6845 IR Inten -- 2.7749 81.0585 4.2240 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 2 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 3 6 -0.01 0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 4 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.07 0.21 0.01 -0.04 0.03 0.03 6 6 0.00 0.00 0.00 -0.06 -0.21 0.01 0.04 0.03 -0.03 7 1 0.01 0.00 0.01 0.38 0.15 -0.17 -0.10 -0.14 0.05 8 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 -0.01 0.00 0.01 9 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 0.10 -0.13 -0.05 10 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 0.01 0.00 0.00 11 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 12 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 -0.02 0.02 0.01 13 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 14 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 0.02 0.05 0.00 15 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 0.02 0.02 -0.01 16 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 -0.02 0.05 0.00 17 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 0.01 -0.01 18 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 0.01 0.01 19 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.12 0.00 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 -0.03 21 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 0.03 22 1 0.00 -0.04 0.00 -0.02 -0.01 -0.01 0.00 -0.64 0.00 23 1 0.00 -0.04 0.00 0.02 -0.01 0.01 0.00 -0.70 0.00 46 47 48 A A A Frequencies -- 1482.8104 1521.1395 1540.2784 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4762 1.5017 1.8109 IR Inten -- 17.0359 1.3319 6.2123 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.12 0.01 0.01 -0.01 0.02 0.02 -0.02 2 6 -0.02 0.11 0.03 -0.02 -0.01 0.02 -0.02 -0.06 0.02 3 6 -0.02 -0.11 0.03 0.02 -0.01 -0.02 -0.02 0.06 0.02 4 6 0.09 0.00 -0.12 -0.01 0.01 0.01 0.02 -0.02 -0.02 5 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 6 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 7 1 0.11 0.04 -0.06 0.01 0.01 0.00 0.06 0.03 -0.05 8 1 -0.30 0.00 0.41 0.02 0.01 -0.02 0.00 -0.02 0.03 9 1 0.11 -0.04 -0.06 -0.01 0.01 0.00 0.06 -0.03 -0.05 10 1 -0.30 0.00 0.41 -0.02 0.01 0.02 0.00 0.02 0.03 11 6 -0.01 0.03 0.01 0.01 -0.04 -0.04 -0.01 0.04 0.05 12 1 -0.06 -0.05 0.10 -0.36 0.25 0.21 0.35 -0.26 -0.18 13 6 -0.01 -0.03 0.01 -0.01 -0.04 0.04 -0.01 -0.04 0.05 14 1 -0.01 -0.09 0.17 0.23 0.26 0.37 -0.23 -0.26 -0.34 15 1 -0.06 0.05 0.10 0.36 0.25 -0.21 0.35 0.26 -0.18 16 1 -0.01 0.09 0.17 -0.23 0.26 -0.37 -0.23 0.26 -0.34 17 1 -0.20 -0.23 0.18 0.02 0.06 -0.01 0.03 0.05 -0.02 18 1 -0.20 0.23 0.18 -0.02 0.06 0.01 0.03 -0.05 -0.02 19 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 1 0.00 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 0.08 23 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 0.02 49 50 51 A A A Frequencies -- 1559.5842 1583.0538 1601.7098 Red. masses -- 2.9915 1.0961 3.6476 Frc consts -- 4.2871 1.6184 5.5134 IR Inten -- 8.0810 7.1336 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.15 -0.08 0.17 2 6 0.07 0.22 -0.05 0.00 0.00 0.00 0.16 0.12 -0.16 3 6 0.07 -0.22 -0.05 0.00 0.00 0.00 -0.15 0.12 0.16 4 6 -0.05 0.08 0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 5 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 7 1 -0.09 -0.06 0.14 0.00 0.00 0.01 0.02 0.00 0.01 8 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 9 1 -0.09 0.06 0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 10 1 -0.06 -0.09 0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 11 6 -0.01 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 12 1 0.28 -0.09 -0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 13 6 -0.01 0.01 0.03 0.00 0.01 0.00 0.02 0.00 -0.03 14 1 -0.14 -0.07 -0.37 0.03 0.04 0.03 0.04 0.01 0.23 15 1 0.28 0.08 -0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 16 1 -0.14 0.07 -0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 17 1 -0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 18 1 -0.15 0.21 0.10 0.00 0.00 0.00 0.09 -0.44 -0.04 19 6 0.01 0.00 -0.01 0.06 0.00 -0.06 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.04 -0.09 0.00 0.68 0.00 0.00 0.00 23 1 -0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4047 3020.9568 3036.3294 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8095 IR Inten -- 20.5778 106.8380 72.4684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 11 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 12 1 -0.46 -0.22 -0.47 0.02 0.01 0.02 0.45 0.21 0.46 13 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 14 1 0.12 -0.04 -0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 15 1 0.46 -0.22 0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 16 1 -0.12 -0.04 0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 0.12 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 55 56 57 A A A Frequencies -- 3061.1737 3069.0907 3087.3672 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1578 6.0494 6.1417 IR Inten -- 86.3891 7.6598 35.9304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 11 6 0.00 0.00 0.00 -0.06 0.02 0.01 -0.06 0.02 0.00 12 1 0.00 0.00 0.00 0.06 0.04 0.08 0.12 0.07 0.14 13 6 0.01 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.02 0.00 14 1 -0.06 0.02 0.02 0.62 -0.24 -0.18 0.61 -0.24 -0.18 15 1 0.00 0.00 0.00 -0.07 0.04 -0.09 0.12 -0.07 0.14 16 1 -0.06 -0.02 0.02 -0.63 -0.25 0.18 0.60 0.24 -0.18 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 23 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 58 59 60 A A A Frequencies -- 3153.4875 3159.2490 3171.8824 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9191 5.7983 49.5603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 2 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 3 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 4 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.48 -0.04 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.50 0.05 -0.07 -0.63 -0.06 0.05 0.49 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 15 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 16 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 17 1 0.25 -0.25 -0.35 -0.15 0.15 0.22 -0.25 0.25 0.36 18 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8062 3290.8962 3307.6486 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0986 IR Inten -- 30.7693 0.0868 1.5882 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 6 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.05 7 1 0.00 0.00 0.00 0.18 -0.42 -0.52 -0.18 0.44 0.54 8 1 -0.03 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.18 -0.44 0.54 -0.17 -0.43 0.52 10 1 -0.03 -0.30 -0.03 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 1 0.01 0.00 0.01 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 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.32 0.32 -0.45 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 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 -- 944.856731782.085361902.42245 X 0.99987 0.00000 -0.01598 Y -0.00001 1.00000 -0.00021 Z 0.01598 0.00021 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 1.01271 0.94865 1 imaginary frequencies ignored. Zero-point vibrational energy 509185.9 (Joules/Mol) 121.69836 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.70 177.05 194.41 248.91 287.77 (Kelvin) 351.42 400.50 531.83 730.66 776.19 853.08 857.00 1017.79 1072.97 1126.41 1168.28 1201.27 1208.82 1231.08 1260.11 1330.59 1364.96 1383.92 1384.81 1448.94 1456.18 1470.77 1515.93 1541.14 1575.91 1599.13 1666.36 1704.28 1704.65 1735.45 1738.17 1778.76 1868.81 1880.88 1897.33 1973.07 2019.24 2091.73 2107.15 2133.43 2188.58 2216.11 2243.89 2277.66 2304.50 4341.37 4346.48 4368.60 4404.34 4415.73 4442.03 4537.16 4545.45 4563.63 4583.66 4734.86 4758.96 Zero-point correction= 0.193939 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159502 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329167 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.600 94.084 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 23.565 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.052 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.403 Vibration 5 0.638 1.840 2.133 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 0.431017D-73 -73.365505 -168.930319 Total V=0 0.691676D+16 15.839903 36.472724 Vib (Bot) 0.912574D-87 -87.039732 -200.416389 Vib (Bot) 1 0.208440D+01 0.318981 0.734481 Vib (Bot) 2 0.165953D+01 0.219985 0.506534 Vib (Bot) 3 0.150674D+01 0.178039 0.409950 Vib (Bot) 4 0.116375D+01 0.065860 0.151648 Vib (Bot) 5 0.996914D+00 -0.001342 -0.003091 Vib (Bot) 6 0.801222D+00 -0.096247 -0.221617 Vib (Bot) 7 0.691278D+00 -0.160348 -0.369214 Vib (Bot) 8 0.492648D+00 -0.307463 -0.707960 Vib (Bot) 9 0.321378D+00 -0.492984 -1.135138 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224761 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371717 Vib (Bot) 12 0.251808D+00 -0.598930 -1.379088 Vib (V=0) 0.146446D+03 2.165676 4.986654 Vib (V=0) 1 0.264353D+01 0.422184 0.972115 Vib (V=0) 2 0.223322D+01 0.348931 0.803443 Vib (V=0) 3 0.208754D+01 0.319634 0.735985 Vib (V=0) 4 0.176662D+01 0.247142 0.569066 Vib (V=0) 5 0.161527D+01 0.208246 0.479505 Vib (V=0) 6 0.144443D+01 0.159698 0.367718 Vib (V=0) 7 0.135315D+01 0.131346 0.302435 Vib (V=0) 8 0.120193D+01 0.079878 0.183927 Vib (V=0) 9 0.109438D+01 0.039167 0.090185 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 0.025235 0.058107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640689D+06 5.806647 13.370299 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035104 0.000007849 -0.000008173 2 6 -0.000027332 -0.000005125 -0.000005439 3 6 0.000025325 -0.000002742 0.000006284 4 6 -0.000029231 0.000008855 0.000009495 5 6 0.000044263 -0.000000855 -0.000016000 6 6 -0.000050823 0.000007471 0.000015596 7 1 0.000011115 0.000000031 -0.000010537 8 1 0.000008207 0.000001612 -0.000006411 9 1 -0.000012112 -0.000000154 0.000009667 10 1 -0.000009557 0.000001684 0.000004561 11 6 0.000000462 -0.000002686 -0.000006874 12 1 0.000000255 -0.000000393 0.000001721 13 6 -0.000000997 -0.000002052 0.000013468 14 1 0.000006252 -0.000001740 -0.000001403 15 1 0.000001202 -0.000000883 -0.000000519 16 1 -0.000003023 0.000000272 -0.000007250 17 1 -0.000000767 -0.000001153 0.000000984 18 1 0.000001509 -0.000000652 -0.000001489 19 6 0.000000878 -0.000003048 0.000000154 20 8 -0.000008744 -0.000002035 0.000003141 21 8 0.000011608 -0.000000922 -0.000003092 22 1 -0.000000112 -0.000003476 -0.000000393 23 1 -0.000003479 0.000000143 0.000002511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050823 RMS 0.000012224 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016446 RMS 0.000003294 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 --- -0.03190 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 0.04651 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 0.12618 0.15482 0.16307 Eigenvalues --- 0.18371 0.18746 0.23372 0.24268 0.26918 Eigenvalues --- 0.27588 0.29673 0.30157 0.30787 0.32285 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41331 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R9 R2 D58 D60 D64 1 -0.56589 -0.56485 0.16961 -0.16957 -0.14504 D67 D56 D54 R12 D31 1 0.14489 0.11842 -0.11836 0.11436 0.11060 Angle between quadratic step and forces= 67.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031451 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62018 0.00002 0.00000 0.00011 0.00011 2.62029 R2 4.37784 -0.00001 0.00000 -0.00189 -0.00189 4.37595 R3 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R4 2.86307 0.00001 0.00000 0.00009 0.00009 2.86316 R5 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R6 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R7 2.62042 -0.00002 0.00000 -0.00013 -0.00013 2.62030 R8 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R9 4.37388 0.00000 0.00000 0.00196 0.00196 4.37584 R10 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R11 2.86325 0.00000 0.00000 -0.00008 -0.00008 2.86317 R12 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R13 2.03579 0.00000 0.00000 -0.00005 -0.00005 2.03575 R14 2.63241 0.00000 0.00000 -0.00020 -0.00020 2.63220 R15 2.03570 0.00000 0.00000 0.00005 0.00005 2.03574 R16 2.63198 0.00001 0.00000 0.00022 0.00022 2.63220 R17 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R18 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R19 2.07026 0.00000 0.00000 0.00002 0.00002 2.07029 R20 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R21 2.07031 0.00000 0.00000 -0.00002 -0.00002 2.07029 R22 4.44261 0.00000 0.00000 -0.00146 -0.00146 4.44114 R23 4.44240 0.00000 0.00000 -0.00124 -0.00124 4.44116 R24 2.69172 0.00000 0.00000 0.00007 0.00007 2.69179 R25 2.69186 0.00000 0.00000 -0.00007 -0.00007 2.69180 R26 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R27 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 A1 1.72695 0.00000 0.00000 0.00038 0.00038 1.72733 A2 2.08089 0.00000 0.00000 -0.00008 -0.00008 2.08082 A3 2.09897 0.00000 0.00000 -0.00019 -0.00019 2.09878 A4 1.73923 0.00000 0.00000 0.00001 0.00001 1.73924 A5 1.63536 0.00000 0.00000 0.00041 0.00041 1.63577 A6 2.01653 0.00000 0.00000 -0.00009 -0.00009 2.01644 A7 2.06756 -0.00001 0.00000 -0.00014 -0.00014 2.06741 A8 2.09932 0.00000 0.00000 0.00006 0.00006 2.09938 A9 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A10 2.06726 0.00001 0.00000 0.00015 0.00015 2.06741 A11 2.09056 0.00000 0.00000 -0.00003 -0.00003 2.09054 A12 2.09945 0.00000 0.00000 -0.00007 -0.00007 2.09938 A13 1.72774 0.00000 0.00000 -0.00039 -0.00039 1.72735 A14 2.08075 0.00000 0.00000 0.00006 0.00006 2.08081 A15 2.09855 0.00000 0.00000 0.00022 0.00022 2.09877 A16 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73923 A17 1.63624 0.00000 0.00000 -0.00044 -0.00044 1.63580 A18 2.01634 0.00000 0.00000 0.00010 0.00010 2.01644 A19 1.86474 0.00000 0.00000 -0.00043 -0.00043 1.86430 A20 1.54479 0.00000 0.00000 -0.00065 -0.00065 1.54415 A21 1.86565 0.00000 0.00000 -0.00008 -0.00008 1.86557 A22 2.21819 0.00000 0.00000 0.00034 0.00034 2.21853 A23 1.90208 0.00001 0.00000 0.00020 0.00020 1.90228 A24 1.99432 0.00000 0.00000 0.00020 0.00020 1.99452 A25 1.86386 0.00000 0.00000 0.00043 0.00043 1.86429 A26 1.54349 0.00000 0.00000 0.00064 0.00064 1.54413 A27 1.86544 0.00000 0.00000 0.00014 0.00014 1.86558 A28 2.21886 0.00000 0.00000 -0.00032 -0.00032 2.21854 A29 1.90250 -0.00001 0.00000 -0.00022 -0.00022 1.90228 A30 1.99474 0.00000 0.00000 -0.00022 -0.00022 1.99452 A31 1.87937 0.00000 0.00000 0.00010 0.00010 1.87947 A32 1.96754 0.00000 0.00000 -0.00003 -0.00003 1.96752 A33 1.91104 0.00000 0.00000 -0.00005 -0.00005 1.91100 A34 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A35 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A36 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A37 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A38 1.87953 0.00000 0.00000 -0.00006 -0.00006 1.87947 A39 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A40 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A41 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A42 1.84421 0.00000 0.00000 0.00006 0.00006 1.84427 A43 2.15567 0.00000 0.00000 0.00001 0.00001 2.15568 A44 2.15595 0.00000 0.00000 -0.00027 -0.00027 2.15568 A45 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A46 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A47 1.91795 0.00000 0.00000 -0.00006 -0.00006 1.91789 A48 1.91610 0.00000 0.00000 0.00005 0.00005 1.91615 A49 1.91782 0.00000 0.00000 0.00006 0.00006 1.91788 A50 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A51 1.86551 0.00000 0.00000 -0.00007 -0.00007 1.86544 A52 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A53 1.05516 0.00000 0.00000 0.00037 0.00037 1.05553 A54 1.82376 0.00000 0.00000 0.00023 0.00023 1.82399 A55 1.82354 0.00000 0.00000 0.00044 0.00044 1.82398 D1 1.13873 0.00000 0.00000 0.00010 0.00010 1.13882 D2 -1.76033 0.00000 0.00000 0.00039 0.00039 -1.75994 D3 2.99596 0.00000 0.00000 0.00033 0.00033 2.99629 D4 0.09691 0.00000 0.00000 0.00062 0.00062 0.09752 D5 -0.60034 0.00000 0.00000 -0.00058 -0.00058 -0.60091 D6 2.78379 0.00000 0.00000 -0.00028 -0.00028 2.78351 D7 -0.98643 0.00000 0.00000 -0.00008 -0.00008 -0.98651 D8 1.25632 0.00000 0.00000 -0.00010 -0.00010 1.25622 D9 -3.02068 0.00000 0.00000 -0.00011 -0.00011 -3.02079 D10 -3.11363 0.00000 0.00000 -0.00012 -0.00012 -3.11375 D11 -0.87088 0.00000 0.00000 -0.00014 -0.00014 -0.87102 D12 1.13529 0.00000 0.00000 -0.00014 -0.00014 1.13515 D13 1.13287 0.00000 0.00000 -0.00012 -0.00012 1.13275 D14 -2.90756 0.00000 0.00000 -0.00014 -0.00014 -2.90770 D15 -0.90139 0.00000 0.00000 -0.00015 -0.00015 -0.90154 D16 0.56837 0.00000 0.00000 0.00082 0.00082 0.56918 D17 -1.53683 0.00000 0.00000 0.00083 0.00083 -1.53600 D18 2.74920 0.00000 0.00000 0.00081 0.00081 2.75001 D19 -1.22235 0.00000 0.00000 0.00016 0.00016 -1.22219 D20 2.95564 0.00000 0.00000 0.00017 0.00017 2.95581 D21 0.95848 0.00000 0.00000 0.00015 0.00015 0.95863 D22 -3.01196 0.00000 0.00000 -0.00005 -0.00005 -3.01201 D23 1.16603 0.00000 0.00000 -0.00004 -0.00004 1.16599 D24 -0.83112 0.00000 0.00000 -0.00006 -0.00006 -0.83118 D25 -0.00053 0.00001 0.00000 0.00052 0.00052 -0.00001 D26 -2.90031 0.00000 0.00000 0.00029 0.00029 -2.90003 D27 2.89978 0.00000 0.00000 0.00024 0.00024 2.90002 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.13892 0.00000 0.00000 0.00008 0.00008 -1.13884 D30 -2.99665 0.00000 0.00000 0.00034 0.00034 -2.99630 D31 0.60157 0.00000 0.00000 -0.00063 -0.00063 0.60094 D32 1.75959 0.00000 0.00000 0.00032 0.00032 1.75991 D33 -0.09813 0.00000 0.00000 0.00059 0.00059 -0.09755 D34 -2.78311 0.00000 0.00000 -0.00039 -0.00039 -2.78349 D35 0.98660 0.00000 0.00000 -0.00008 -0.00008 0.98653 D36 -1.25610 0.00000 0.00000 -0.00011 -0.00011 -1.25621 D37 3.02091 0.00000 0.00000 -0.00010 -0.00010 3.02081 D38 3.11390 0.00000 0.00000 -0.00014 -0.00014 3.11377 D39 0.87120 0.00000 0.00000 -0.00017 -0.00017 0.87103 D40 -1.13498 0.00000 0.00000 -0.00016 -0.00016 -1.13513 D41 -1.13260 0.00000 0.00000 -0.00014 -0.00014 -1.13273 D42 2.90789 0.00000 0.00000 -0.00017 -0.00017 2.90772 D43 0.90171 0.00000 0.00000 -0.00016 -0.00016 0.90155 D44 1.53505 0.00000 0.00000 0.00090 0.00090 1.53595 D45 -0.57010 0.00000 0.00000 0.00087 0.00087 -0.56923 D46 -2.75094 0.00000 0.00000 0.00088 0.00088 -2.75006 D47 -2.95603 0.00000 0.00000 0.00021 0.00021 -2.95582 D48 1.22200 0.00000 0.00000 0.00018 0.00018 1.22218 D49 -0.95884 0.00000 0.00000 0.00020 0.00020 -0.95864 D50 -1.16598 0.00000 0.00000 -0.00002 -0.00002 -1.16601 D51 3.01206 0.00000 0.00000 -0.00006 -0.00006 3.01200 D52 0.83121 0.00000 0.00000 -0.00004 -0.00004 0.83117 D53 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 D54 -1.76475 -0.00001 0.00000 -0.00103 -0.00103 -1.76577 D55 2.00943 0.00000 0.00000 0.00032 0.00032 2.00975 D56 1.76683 0.00000 0.00000 -0.00104 -0.00104 1.76580 D57 0.00213 -0.00001 0.00000 -0.00210 -0.00210 0.00003 D58 -2.50688 0.00000 0.00000 -0.00075 -0.00076 -2.50763 D59 -2.01002 0.00000 0.00000 0.00025 0.00025 -2.00976 D60 2.50846 0.00000 0.00000 -0.00081 -0.00081 2.50765 D61 -0.00054 0.00001 0.00000 0.00053 0.00053 -0.00001 D62 -1.91035 0.00000 0.00000 0.00034 0.00034 -1.91001 D63 0.09904 0.00000 0.00000 -0.00011 -0.00011 0.09893 D64 2.69473 0.00000 0.00000 0.00105 0.00105 2.69579 D65 1.91028 0.00000 0.00000 -0.00028 -0.00028 1.91000 D66 -0.09818 -0.00001 0.00000 -0.00075 -0.00075 -0.09892 D67 -2.69626 0.00000 0.00000 0.00045 0.00045 -2.69581 D68 0.00094 0.00000 0.00000 -0.00091 -0.00091 0.00003 D69 2.09017 0.00000 0.00000 -0.00096 -0.00096 2.08921 D70 -2.15908 0.00000 0.00000 -0.00088 -0.00088 -2.15996 D71 -2.08815 0.00000 0.00000 -0.00100 -0.00100 -2.08915 D72 0.00109 0.00000 0.00000 -0.00106 -0.00106 0.00003 D73 2.03502 0.00000 0.00000 -0.00098 -0.00098 2.03404 D74 2.16099 0.00000 0.00000 -0.00097 -0.00097 2.16002 D75 -2.03296 0.00000 0.00000 -0.00102 -0.00102 -2.03398 D76 0.00097 0.00000 0.00000 -0.00094 -0.00094 0.00003 D77 1.77033 0.00000 0.00000 0.00088 0.00088 1.77122 D78 -2.49321 0.00000 0.00000 0.00096 0.00096 -2.49226 D79 -0.42128 0.00000 0.00000 0.00093 0.00093 -0.42034 D80 -1.77173 0.00000 0.00000 0.00047 0.00047 -1.77126 D81 0.41981 0.00000 0.00000 0.00048 0.00048 0.42029 D82 2.49168 0.00000 0.00000 0.00053 0.00053 2.49221 D83 0.45495 0.00000 0.00000 -0.00051 -0.00051 0.45444 D84 -1.26679 0.00000 0.00000 -0.00096 -0.00096 -1.26775 D85 -0.45431 0.00000 0.00000 -0.00011 -0.00011 -0.45442 D86 1.26780 0.00000 0.00000 -0.00001 -0.00001 1.26779 D87 -0.15805 0.00000 0.00000 -0.00035 -0.00035 -0.15839 D88 -2.24055 0.00000 0.00000 -0.00037 -0.00037 -2.24092 D89 1.92751 0.00000 0.00000 -0.00032 -0.00032 1.92720 D90 0.15772 0.00000 0.00000 0.00067 0.00067 0.15839 D91 2.24029 0.00000 0.00000 0.00063 0.00063 2.24092 D92 -1.92793 0.00000 0.00000 0.00073 0.00073 -1.92720 D93 -0.48255 0.00000 0.00000 0.00024 0.00024 -0.48232 D94 -1.57620 0.00000 0.00000 -0.00026 -0.00026 -1.57646 D95 1.57625 0.00000 0.00000 0.00021 0.00021 1.57646 D96 0.48260 0.00000 0.00000 -0.00028 -0.00028 0.48232 D97 -2.59485 0.00000 0.00000 0.00033 0.00033 -2.59452 D98 2.59468 0.00000 0.00000 -0.00016 -0.00016 2.59452 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001285 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-5.720467D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3865 -DE/DX = 0.0 ! ! R2 R(1,6) 2.3167 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5151 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0883 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3867 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,5) 2.3146 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R11 R(4,11) 1.5152 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3892 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0773 -DE/DX = 0.0 ! ! R14 R(5,20) 1.393 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0772 -DE/DX = 0.0 ! ! R16 R(6,21) 1.3928 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R18 R(11,13) 1.5582 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0955 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0956 -DE/DX = 0.0 ! ! R22 R(14,23) 2.3509 -DE/DX = 0.0 ! ! R23 R(16,23) 2.3508 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4244 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(19,22) 1.098 -DE/DX = 0.0 ! ! R27 R(19,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,6) 98.9467 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.2264 -DE/DX = 0.0 ! ! A3 A(2,1,13) 120.2623 -DE/DX = 0.0 ! ! A4 A(6,1,10) 99.6505 -DE/DX = 0.0 ! ! A5 A(6,1,13) 93.6992 -DE/DX = 0.0 ! ! A6 A(10,1,13) 115.5385 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4622 -DE/DX = 0.0 ! ! A8 A(1,2,17) 120.2822 -DE/DX = 0.0 ! ! A9 A(3,2,17) 119.7778 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.4455 -DE/DX = 0.0 ! ! A11 A(2,3,18) 119.7803 -DE/DX = 0.0 ! ! A12 A(4,3,18) 120.2896 -DE/DX = 0.0 ! ! A13 A(3,4,5) 98.9921 -DE/DX = 0.0 ! ! A14 A(3,4,8) 119.2183 -DE/DX = 0.0 ! ! A15 A(3,4,11) 120.238 -DE/DX = 0.0 ! ! A16 A(5,4,8) 99.6523 -DE/DX = 0.0 ! ! A17 A(5,4,11) 93.7497 -DE/DX = 0.0 ! ! A18 A(8,4,11) 115.5275 -DE/DX = 0.0 ! ! A19 A(4,5,6) 106.8416 -DE/DX = 0.0 ! ! A20 A(4,5,9) 88.5101 -DE/DX = 0.0 ! ! A21 A(4,5,20) 106.8937 -DE/DX = 0.0 ! ! A22 A(6,5,9) 127.0931 -DE/DX = 0.0 ! ! A23 A(6,5,20) 108.9809 -DE/DX = 0.0 ! ! A24 A(9,5,20) 114.2661 -DE/DX = 0.0 ! ! A25 A(1,6,5) 106.7911 -DE/DX = 0.0 ! ! A26 A(1,6,7) 88.4353 -DE/DX = 0.0 ! ! A27 A(1,6,21) 106.8816 -DE/DX = 0.0 ! ! A28 A(5,6,7) 127.1311 -DE/DX = 0.0 ! ! A29 A(5,6,21) 109.0051 -DE/DX = 0.0 ! ! A30 A(7,6,21) 114.2903 -DE/DX = 0.0 ! ! A31 A(4,11,12) 107.6799 -DE/DX = 0.0 ! ! A32 A(4,11,13) 112.732 -DE/DX = 0.0 ! ! A33 A(4,11,14) 109.4947 -DE/DX = 0.0 ! ! A34 A(12,11,13) 109.2798 -DE/DX = 0.0 ! ! A35 A(12,11,14) 105.6713 -DE/DX = 0.0 ! ! A36 A(13,11,14) 111.6635 -DE/DX = 0.0 ! ! A37 A(1,13,11) 112.7289 -DE/DX = 0.0 ! ! A38 A(1,13,15) 107.6892 -DE/DX = 0.0 ! ! A39 A(1,13,16) 109.494 -DE/DX = 0.0 ! ! A40 A(11,13,15) 109.2785 -DE/DX = 0.0 ! ! A41 A(11,13,16) 111.6652 -DE/DX = 0.0 ! ! A42 A(15,13,16) 105.6657 -DE/DX = 0.0 ! ! A43 A(11,14,23) 123.5107 -DE/DX = 0.0 ! ! A44 A(13,16,23) 123.5267 -DE/DX = 0.0 ! ! A45 A(20,19,21) 107.3916 -DE/DX = 0.0 ! ! A46 A(20,19,22) 109.7904 -DE/DX = 0.0 ! ! A47 A(20,19,23) 109.8905 -DE/DX = 0.0 ! ! A48 A(21,19,22) 109.7844 -DE/DX = 0.0 ! ! A49 A(21,19,23) 109.883 -DE/DX = 0.0 ! ! A50 A(22,19,23) 110.0595 -DE/DX = 0.0 ! ! A51 A(5,20,19) 106.8859 -DE/DX = 0.0 ! ! A52 A(6,21,19) 106.8814 -DE/DX = 0.0 ! ! A53 A(14,23,16) 60.4562 -DE/DX = 0.0 ! ! A54 A(14,23,19) 104.4936 -DE/DX = 0.0 ! ! A55 A(16,23,19) 104.4813 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 65.2443 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -100.8594 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 171.6561 -DE/DX = 0.0 ! ! D4 D(10,1,2,17) 5.5524 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -34.3968 -DE/DX = 0.0 ! ! D6 D(13,1,2,17) 159.4996 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -56.5181 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 71.982 -DE/DX = 0.0 ! ! D9 D(2,1,6,21) -173.0725 -DE/DX = 0.0 ! ! D10 D(10,1,6,5) -178.3981 -DE/DX = 0.0 ! ! D11 D(10,1,6,7) -49.8979 -DE/DX = 0.0 ! ! D12 D(10,1,6,21) 65.0476 -DE/DX = 0.0 ! ! D13 D(13,1,6,5) 64.9088 -DE/DX = 0.0 ! ! D14 D(13,1,6,7) -166.5911 -DE/DX = 0.0 ! ! D15 D(13,1,6,21) -51.6456 -DE/DX = 0.0 ! ! D16 D(2,1,13,11) 32.5651 -DE/DX = 0.0 ! ! D17 D(2,1,13,15) -88.0537 -DE/DX = 0.0 ! ! D18 D(2,1,13,16) 157.5176 -DE/DX = 0.0 ! ! D19 D(6,1,13,11) -70.0354 -DE/DX = 0.0 ! ! D20 D(6,1,13,15) 169.3458 -DE/DX = 0.0 ! ! D21 D(6,1,13,16) 54.9171 -DE/DX = 0.0 ! ! D22 D(10,1,13,11) -172.5725 -DE/DX = 0.0 ! ! D23 D(10,1,13,15) 66.8088 -DE/DX = 0.0 ! ! D24 D(10,1,13,16) -47.62 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0304 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) -166.1758 -DE/DX = 0.0 ! ! D27 D(17,2,3,4) 166.1452 -DE/DX = 0.0 ! ! D28 D(17,2,3,18) -0.0002 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -65.2554 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) -171.6952 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) 34.4673 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) 100.8171 -DE/DX = 0.0 ! ! D33 D(18,3,4,8) -5.6227 -DE/DX = 0.0 ! ! D34 D(18,3,4,11) -159.4602 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 56.5282 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) -71.9692 -DE/DX = 0.0 ! ! D37 D(3,4,5,20) 173.0853 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) 178.4136 -DE/DX = 0.0 ! ! D39 D(8,4,5,9) 49.9162 -DE/DX = 0.0 ! ! D40 D(8,4,5,20) -65.0293 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) -64.8929 -DE/DX = 0.0 ! ! D42 D(11,4,5,9) 166.6097 -DE/DX = 0.0 ! ! D43 D(11,4,5,20) 51.6642 -DE/DX = 0.0 ! ! D44 D(3,4,11,12) 87.9518 -DE/DX = 0.0 ! ! D45 D(3,4,11,13) -32.6643 -DE/DX = 0.0 ! ! D46 D(3,4,11,14) -157.6174 -DE/DX = 0.0 ! ! D47 D(5,4,11,12) -169.3683 -DE/DX = 0.0 ! ! D48 D(5,4,11,13) 70.0156 -DE/DX = 0.0 ! ! D49 D(5,4,11,14) -54.9375 -DE/DX = 0.0 ! ! D50 D(8,4,11,12) -66.8058 -DE/DX = 0.0 ! ! D51 D(8,4,11,13) 172.5781 -DE/DX = 0.0 ! ! D52 D(8,4,11,14) 47.625 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -0.0024 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) -101.1125 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) 115.1321 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) 101.232 -DE/DX = 0.0 ! ! D57 D(9,5,6,7) 0.1219 -DE/DX = 0.0 ! ! D58 D(9,5,6,21) -143.6335 -DE/DX = 0.0 ! ! D59 D(20,5,6,1) -115.1656 -DE/DX = 0.0 ! ! D60 D(20,5,6,7) 143.7244 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) -0.031 -DE/DX = 0.0 ! ! D62 D(4,5,20,19) -109.4548 -DE/DX = 0.0 ! ! D63 D(6,5,20,19) 5.6746 -DE/DX = 0.0 ! ! D64 D(9,5,20,19) 154.3967 -DE/DX = 0.0 ! ! D65 D(1,6,21,19) 109.4511 -DE/DX = 0.0 ! ! D66 D(5,6,21,19) -5.6251 -DE/DX = 0.0 ! ! D67 D(7,6,21,19) -154.4841 -DE/DX = 0.0 ! ! D68 D(4,11,13,1) 0.0536 -DE/DX = 0.0 ! ! D69 D(4,11,13,15) 119.7581 -DE/DX = 0.0 ! ! D70 D(4,11,13,16) -123.7063 -DE/DX = 0.0 ! ! D71 D(12,11,13,1) -119.6421 -DE/DX = 0.0 ! ! D72 D(12,11,13,15) 0.0624 -DE/DX = 0.0 ! ! D73 D(12,11,13,16) 116.598 -DE/DX = 0.0 ! ! D74 D(14,11,13,1) 123.8155 -DE/DX = 0.0 ! ! D75 D(14,11,13,15) -116.4801 -DE/DX = 0.0 ! ! D76 D(14,11,13,16) 0.0556 -DE/DX = 0.0 ! ! D77 D(4,11,14,23) 101.4325 -DE/DX = 0.0 ! ! D78 D(12,11,14,23) -142.8507 -DE/DX = 0.0 ! ! D79 D(13,11,14,23) -24.1373 -DE/DX = 0.0 ! ! D80 D(1,13,16,23) -101.5129 -DE/DX = 0.0 ! ! D81 D(11,13,16,23) 24.0535 -DE/DX = 0.0 ! ! D82 D(15,13,16,23) 142.7628 -DE/DX = 0.0 ! ! D83 D(11,14,23,16) 26.0668 -DE/DX = 0.0 ! ! D84 D(11,14,23,19) -72.5817 -DE/DX = 0.0 ! ! D85 D(13,16,23,14) -26.0298 -DE/DX = 0.0 ! ! D86 D(13,16,23,19) 72.6396 -DE/DX = 0.0 ! ! D87 D(21,19,20,5) -9.0554 -DE/DX = 0.0 ! ! D88 D(22,19,20,5) -128.3741 -DE/DX = 0.0 ! ! D89 D(23,19,20,5) 110.4383 -DE/DX = 0.0 ! ! D90 D(20,19,21,6) 9.0364 -DE/DX = 0.0 ! ! D91 D(22,19,21,6) 128.359 -DE/DX = 0.0 ! ! D92 D(23,19,21,6) -110.4621 -DE/DX = 0.0 ! ! D93 D(20,19,23,14) -27.6483 -DE/DX = 0.0 ! ! D94 D(20,19,23,16) -90.3098 -DE/DX = 0.0 ! ! D95 D(21,19,23,14) 90.3123 -DE/DX = 0.0 ! ! D96 D(21,19,23,16) 27.6508 -DE/DX = 0.0 ! ! D97 D(22,19,23,14) -148.6742 -DE/DX = 0.0 ! ! D98 D(22,19,23,16) 148.6643 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C9H12O2|WM1415|12- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Transition state exo product B3LYP 6-31G(d)||0,1|C,-1.1767 954722,1.3646682725,0.1165180353|C,-2.1185734977,0.7035999067,-0.65713 27683|C,-2.1182196828,-0.7041553644,-0.6570669504|C,-1.1754627738,-1.3 643823264,0.1163384982|C,0.7395875926,-0.6948874174,-0.9979090655|C,0. 7400736295,0.6943299968,-0.9984395643|H,0.4595946577,1.3443871215,-1.8 103592312|H,-1.0730814239,-2.4445720091,0.0225801067|H,0.460228593,-1. 3448293726,-1.8103743776|H,-1.0745975888,2.4448147306,0.0221515067|C,- 0.7294323912,-0.7787312748,1.4406489399|H,-1.4193009247,-1.1415071993, 2.2152528721|C,-0.729496056,0.7794466665,1.4404836108|H,0.2533631986,- 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0.00000348,-0.00000014,-0.00000251|||@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 9 minutes 17.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 14:00:43 2017.