Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9012. 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 22-Jan-2018 ****************************************** %chk=H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of exo product tr ansition state.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.36119 -0.00162 0.35898 C 0.62813 0.70188 -0.99503 C 0.62799 -0.69889 -0.99773 H 2.21872 -0.00356 1.44726 H 0.36951 1.41934 -1.75049 H 0.36681 -1.41402 -1.75429 H 3.403 -0.00154 0.0116 O 1.6964 -1.16539 -0.20065 O 1.69754 1.16463 -0.19651 C -1.0918 1.35461 0.10194 H -0.93128 2.42846 0.01017 C -2.02257 0.70502 -0.70169 H -2.61661 1.25149 -1.42722 C -2.02416 -0.70133 -0.70299 H -2.6193 -1.245 -1.42981 C -1.09562 -1.35472 0.09974 H -0.93647 -2.42842 0.00522 C -0.70359 -0.77222 1.43364 H 0.28758 -1.16324 1.73963 H -1.42232 -1.14422 2.19355 C -0.70253 0.76876 1.43532 H 0.28868 1.15773 1.74372 H -1.422 1.14012 2.19482 Add virtual bond connecting atoms C10 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C3 Dist= 4.06D+00. Add virtual bond connecting atoms H19 and H4 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H4 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4523 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0735 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4126 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.1419 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0733 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4122 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.146 calculate D2E/DX2 analytically ! ! R12 R(4,19) 2.2715 calculate D2E/DX2 analytically ! ! R13 R(4,22) 2.2719 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3907 calculate D2E/DX2 analytically ! ! R16 R(10,21) 1.5075 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0853 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.4063 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0854 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3905 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0895 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.5074 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1101 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.541 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1086 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.8988 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7366 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.745 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.2033 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.2079 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.673 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.834 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.1931 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 107.7975 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.1779 calculate D2E/DX2 analytically ! ! A11 A(5,2,10) 87.8964 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 102.6248 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8864 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2183 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 107.7401 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.2131 calculate D2E/DX2 analytically ! ! A17 A(6,3,16) 87.7888 calculate D2E/DX2 analytically ! ! A18 A(8,3,16) 102.5938 calculate D2E/DX2 analytically ! ! A19 A(1,4,19) 103.8208 calculate D2E/DX2 analytically ! ! A20 A(1,4,22) 103.8131 calculate D2E/DX2 analytically ! ! A21 A(19,4,22) 61.4404 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.4014 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.4036 calculate D2E/DX2 analytically ! ! A24 A(2,10,11) 97.9843 calculate D2E/DX2 analytically ! ! A25 A(2,10,12) 95.689 calculate D2E/DX2 analytically ! ! A26 A(2,10,21) 97.3085 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 120.6797 calculate D2E/DX2 analytically ! ! A28 A(11,10,21) 114.7993 calculate D2E/DX2 analytically ! ! A29 A(12,10,21) 120.1581 calculate D2E/DX2 analytically ! ! A30 A(10,12,13) 121.1593 calculate D2E/DX2 analytically ! ! A31 A(10,12,14) 117.9294 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 120.1508 calculate D2E/DX2 analytically ! ! A33 A(12,14,15) 120.1417 calculate D2E/DX2 analytically ! ! A34 A(12,14,16) 117.9437 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 121.1567 calculate D2E/DX2 analytically ! ! A36 A(3,16,14) 95.5955 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 98.0173 calculate D2E/DX2 analytically ! ! A38 A(3,16,18) 97.2133 calculate D2E/DX2 analytically ! ! A39 A(14,16,17) 120.6985 calculate D2E/DX2 analytically ! ! A40 A(14,16,18) 120.1948 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 114.8086 calculate D2E/DX2 analytically ! ! A42 A(16,18,19) 109.9061 calculate D2E/DX2 analytically ! ! A43 A(16,18,20) 107.9308 calculate D2E/DX2 analytically ! ! A44 A(16,18,21) 112.8032 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.7666 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 110.5974 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 109.5596 calculate D2E/DX2 analytically ! ! A48 A(4,19,18) 122.9921 calculate D2E/DX2 analytically ! ! A49 A(10,21,18) 112.7975 calculate D2E/DX2 analytically ! ! A50 A(10,21,22) 109.9124 calculate D2E/DX2 analytically ! ! A51 A(10,21,23) 107.925 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 110.5977 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.5615 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.77 calculate D2E/DX2 analytically ! ! A55 A(4,22,21) 122.9521 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,19) -148.265 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,22) 148.2547 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,19) -26.1653 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,22) -89.6457 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,19) 89.6227 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,22) 26.1423 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 113.8882 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -119.4517 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -3.2296 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -113.8619 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 119.4694 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 3.2503 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) -0.2023 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 145.6247 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,16) -103.646 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -145.7922 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0348 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,16) 110.7641 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,6) 103.4261 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,8) -110.7469 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,16) -0.0176 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -2.0757 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -155.2326 calculate D2E/DX2 analytically ! ! D24 D(10,2,9,1) 112.1059 calculate D2E/DX2 analytically ! ! D25 D(3,2,10,11) 179.6261 calculate D2E/DX2 analytically ! ! D26 D(3,2,10,12) -58.2497 calculate D2E/DX2 analytically ! ! D27 D(3,2,10,21) 63.2024 calculate D2E/DX2 analytically ! ! D28 D(5,2,10,11) -46.8086 calculate D2E/DX2 analytically ! ! D29 D(5,2,10,12) 75.3155 calculate D2E/DX2 analytically ! ! D30 D(5,2,10,21) -163.2323 calculate D2E/DX2 analytically ! ! D31 D(9,2,10,11) 64.4291 calculate D2E/DX2 analytically ! ! D32 D(9,2,10,12) -173.4468 calculate D2E/DX2 analytically ! ! D33 D(9,2,10,21) -51.9946 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 2.0203 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 155.3691 calculate D2E/DX2 analytically ! ! D36 D(16,3,8,1) -112.0915 calculate D2E/DX2 analytically ! ! D37 D(2,3,16,14) 58.2768 calculate D2E/DX2 analytically ! ! D38 D(2,3,16,17) -179.5943 calculate D2E/DX2 analytically ! ! D39 D(2,3,16,18) -63.175 calculate D2E/DX2 analytically ! ! D40 D(6,3,16,14) -75.2868 calculate D2E/DX2 analytically ! ! D41 D(6,3,16,17) 46.8421 calculate D2E/DX2 analytically ! ! D42 D(6,3,16,18) 163.2614 calculate D2E/DX2 analytically ! ! D43 D(8,3,16,14) 173.4651 calculate D2E/DX2 analytically ! ! D44 D(8,3,16,17) -64.406 calculate D2E/DX2 analytically ! ! D45 D(8,3,16,18) 52.0133 calculate D2E/DX2 analytically ! ! D46 D(1,4,19,18) -69.2668 calculate D2E/DX2 analytically ! ! D47 D(22,4,19,18) 29.1303 calculate D2E/DX2 analytically ! ! D48 D(1,4,22,21) 69.2251 calculate D2E/DX2 analytically ! ! D49 D(19,4,22,21) -29.1849 calculate D2E/DX2 analytically ! ! D50 D(2,10,12,13) -103.5358 calculate D2E/DX2 analytically ! ! D51 D(2,10,12,14) 66.4876 calculate D2E/DX2 analytically ! ! D52 D(11,10,12,13) -0.744 calculate D2E/DX2 analytically ! ! D53 D(11,10,12,14) 169.2794 calculate D2E/DX2 analytically ! ! D54 D(21,10,12,13) 154.5916 calculate D2E/DX2 analytically ! ! D55 D(21,10,12,14) -35.3851 calculate D2E/DX2 analytically ! ! D56 D(2,10,21,18) -67.22 calculate D2E/DX2 analytically ! ! D57 D(2,10,21,22) 56.7069 calculate D2E/DX2 analytically ! ! D58 D(2,10,21,23) 171.6033 calculate D2E/DX2 analytically ! ! D59 D(11,10,21,18) -169.5491 calculate D2E/DX2 analytically ! ! D60 D(11,10,21,22) -45.6222 calculate D2E/DX2 analytically ! ! D61 D(11,10,21,23) 69.2742 calculate D2E/DX2 analytically ! ! D62 D(12,10,21,18) 33.7389 calculate D2E/DX2 analytically ! ! D63 D(12,10,21,22) 157.6658 calculate D2E/DX2 analytically ! ! D64 D(12,10,21,23) -87.4377 calculate D2E/DX2 analytically ! ! D65 D(10,12,14,15) -170.1103 calculate D2E/DX2 analytically ! ! D66 D(10,12,14,16) 0.0339 calculate D2E/DX2 analytically ! ! D67 D(13,12,14,15) 0.0176 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,16) 170.1618 calculate D2E/DX2 analytically ! ! D69 D(12,14,16,3) -66.4183 calculate D2E/DX2 analytically ! ! D70 D(12,14,16,17) -169.1946 calculate D2E/DX2 analytically ! ! D71 D(12,14,16,18) 35.2929 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,3) 103.6209 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) 0.8445 calculate D2E/DX2 analytically ! ! D74 D(15,14,16,18) -154.6679 calculate D2E/DX2 analytically ! ! D75 D(3,16,18,19) -56.7165 calculate D2E/DX2 analytically ! ! D76 D(3,16,18,20) -171.6088 calculate D2E/DX2 analytically ! ! D77 D(3,16,18,21) 67.2093 calculate D2E/DX2 analytically ! ! D78 D(14,16,18,19) -157.5152 calculate D2E/DX2 analytically ! ! D79 D(14,16,18,20) 87.5926 calculate D2E/DX2 analytically ! ! D80 D(14,16,18,21) -33.5893 calculate D2E/DX2 analytically ! ! D81 D(17,16,18,19) 45.6041 calculate D2E/DX2 analytically ! ! D82 D(17,16,18,20) -69.2882 calculate D2E/DX2 analytically ! ! D83 D(17,16,18,21) 169.5299 calculate D2E/DX2 analytically ! ! D84 D(16,18,19,4) 98.6851 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,4) -145.0532 calculate D2E/DX2 analytically ! ! D86 D(21,18,19,4) -26.5151 calculate D2E/DX2 analytically ! ! D87 D(16,18,21,10) -0.086 calculate D2E/DX2 analytically ! ! D88 D(16,18,21,22) -123.6342 calculate D2E/DX2 analytically ! ! D89 D(16,18,21,23) 120.1557 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,10) 123.4579 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) -0.0903 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -116.3004 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,10) -120.3376 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 116.1142 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -0.0958 calculate D2E/DX2 analytically ! ! D96 D(10,21,22,4) -98.5527 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,4) 26.6449 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,4) 145.1874 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361193 -0.001618 0.358980 2 6 0 0.628128 0.701881 -0.995033 3 6 0 0.627989 -0.698887 -0.997725 4 1 0 2.218723 -0.003561 1.447257 5 1 0 0.369510 1.419338 -1.750487 6 1 0 0.366807 -1.414022 -1.754294 7 1 0 3.403001 -0.001543 0.011600 8 8 0 1.696395 -1.165393 -0.200653 9 8 0 1.697535 1.164634 -0.196507 10 6 0 -1.091799 1.354613 0.101942 11 1 0 -0.931282 2.428464 0.010165 12 6 0 -2.022567 0.705015 -0.701688 13 1 0 -2.616611 1.251493 -1.427221 14 6 0 -2.024159 -0.701332 -0.702989 15 1 0 -2.619295 -1.244995 -1.429813 16 6 0 -1.095623 -1.354716 0.099743 17 1 0 -0.936471 -2.428424 0.005215 18 6 0 -0.703594 -0.772223 1.433638 19 1 0 0.287581 -1.163240 1.739632 20 1 0 -1.422318 -1.144217 2.193546 21 6 0 -0.702529 0.768756 1.435321 22 1 0 0.288676 1.157730 1.743721 23 1 0 -1.421996 1.140116 2.194823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309064 0.000000 3 C 2.308859 1.400771 0.000000 4 H 1.097565 2.998737 2.998641 0.000000 5 H 3.230444 1.073470 2.262817 3.958509 0.000000 6 H 3.230849 2.263142 1.073327 3.958399 2.833364 7 H 1.098197 3.034474 3.034092 1.861083 3.784960 8 O 1.452418 2.293239 1.412248 2.082856 3.292938 9 O 1.452292 1.412592 2.293161 2.082853 2.059946 10 C 3.718681 2.141859 2.895479 3.822835 2.360319 11 H 4.106989 2.534417 3.636962 4.231136 2.410454 12 C 4.565271 2.666879 3.013972 4.807139 2.707816 13 H 5.435010 3.319215 3.809971 5.763527 3.008254 14 C 4.566037 3.014784 2.668476 4.807545 3.365137 15 H 5.436086 3.811183 3.321112 5.764123 4.016772 16 C 3.721244 2.898179 2.146016 3.824435 3.642162 17 H 4.109638 3.639681 2.538646 4.232575 4.426437 18 C 3.337910 3.137660 2.773088 3.021748 4.011626 19 H 2.748715 3.327618 2.797253 2.271486 4.342505 20 H 4.357307 4.216568 3.819200 3.887830 5.033672 21 C 3.337421 2.771595 3.137510 3.021643 3.423726 22 H 2.748986 2.797106 3.328316 2.271909 3.504920 23 H 4.357338 3.817098 4.216246 3.888661 4.341996 6 7 8 9 10 6 H 0.000000 7 H 3.785757 0.000000 8 O 2.059957 2.076560 0.000000 9 O 3.293479 2.076509 2.330031 0.000000 10 C 3.638473 4.695801 3.770414 2.811681 0.000000 11 H 4.423014 4.968998 4.457010 2.924151 1.089653 12 C 3.362649 5.517680 4.192868 3.782277 1.390729 13 H 4.014067 6.314747 5.093901 4.487099 2.161949 14 C 2.707377 5.518551 3.782885 4.193967 2.396689 15 H 3.008432 6.316003 4.488023 5.095329 3.381934 16 C 2.362133 4.698560 2.814506 3.773145 2.709333 17 H 2.413176 4.972003 2.927390 4.459680 3.787460 18 C 3.423532 4.413645 2.930092 3.489156 2.539202 19 H 3.503810 3.747196 2.397805 3.340000 3.305193 20 H 4.342718 5.417591 3.931795 4.558139 3.275393 21 C 4.010192 4.413130 3.488865 2.929145 1.507534 22 H 4.342364 3.747423 3.340533 2.397794 2.154046 23 H 5.031795 5.417605 4.558293 3.930717 2.129599 11 12 13 14 15 11 H 0.000000 12 C 2.160536 0.000000 13 H 2.508321 1.085322 0.000000 14 C 3.390957 1.406349 2.165418 0.000000 15 H 4.291530 2.165361 2.496491 1.085371 0.000000 16 C 3.787807 2.396666 3.381915 1.390492 2.161749 17 H 4.856893 3.390834 4.291449 2.160432 2.508327 18 C 3.510344 2.912308 3.992440 2.512786 3.477467 19 H 4.168575 3.845413 4.928917 3.394687 4.301394 20 H 4.215723 3.487454 4.502856 2.991367 3.817282 21 C 2.199552 2.512642 3.477196 2.912084 3.992265 22 H 2.471493 3.395117 4.301669 3.845999 4.929574 23 H 2.583287 2.989946 3.815588 3.485806 4.501140 16 17 18 19 20 16 C 0.000000 17 H 1.089548 0.000000 18 C 1.507402 2.199460 0.000000 19 H 2.153869 2.471274 1.108582 0.000000 20 H 2.129566 2.583414 1.110137 1.769224 0.000000 21 C 2.539178 3.510255 1.540980 2.192152 2.180015 22 H 3.306257 4.169399 2.192138 2.320974 2.903240 23 H 3.274151 4.214807 2.180033 2.904359 2.284333 21 22 23 21 C 0.000000 22 H 1.108557 0.000000 23 H 1.110128 1.769238 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361193 -0.001618 0.358980 2 6 0 0.628128 0.701881 -0.995033 3 6 0 0.627989 -0.698887 -0.997725 4 1 0 2.218723 -0.003561 1.447257 5 1 0 0.369510 1.419338 -1.750487 6 1 0 0.366807 -1.414022 -1.754294 7 1 0 3.403001 -0.001543 0.011600 8 8 0 1.696395 -1.165393 -0.200653 9 8 0 1.697535 1.164634 -0.196507 10 6 0 -1.091799 1.354613 0.101942 11 1 0 -0.931282 2.428464 0.010165 12 6 0 -2.022567 0.705015 -0.701688 13 1 0 -2.616611 1.251493 -1.427221 14 6 0 -2.024159 -0.701332 -0.702989 15 1 0 -2.619295 -1.244995 -1.429813 16 6 0 -1.095623 -1.354716 0.099743 17 1 0 -0.936471 -2.428424 0.005215 18 6 0 -0.703594 -0.772223 1.433638 19 1 0 0.287581 -1.163240 1.739632 20 1 0 -1.422318 -1.144217 2.193546 21 6 0 -0.702529 0.768756 1.435321 22 1 0 0.288676 1.157730 1.743721 23 1 0 -1.421996 1.140116 2.194823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001308 1.0980274 1.0234029 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.462008140053 -0.003057423048 0.678373933274 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.462008140053 -0.003057423048 0.678373933274 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.462008140053 -0.003057423048 0.678373933274 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.462008140053 -0.003057423048 0.678373933274 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.186989866864 1.326362891885 -1.880339817093 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.186989866864 1.326362891885 -1.880339817093 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.186989866864 1.326362891885 -1.880339817093 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.186989866864 1.326362891885 -1.880339817093 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.186727299865 -1.320705003836 -1.885426959842 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.186727299865 -1.320705003836 -1.885426959842 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.186727299865 -1.320705003836 -1.885426959842 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.186727299865 -1.320705003836 -1.885426959842 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.192778858047 -0.006729171596 2.734919419993 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.192778858047 -0.006729171596 2.734919419993 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.698272620083 2.682160114633 -3.307940983086 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.698272620083 2.682160114633 -3.307940983086 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.693164902598 -2.672114321443 -3.315135170474 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.693164902598 -2.672114321443 -3.315135170474 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.430739943097 -0.002915615544 0.021920869232 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.430739943097 -0.002915615544 0.021920869232 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.205722073544 -2.202273503148 -0.379179171651 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.205722073544 -2.202273503148 -0.379179171651 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.205722073544 -2.202273503148 -0.379179171651 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.205722073544 -2.202273503148 -0.379179171651 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.207876186789 2.200839409167 -0.371344367104 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.207876186789 2.200839409167 -0.371344367104 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.207876186789 2.200839409167 -0.371344367104 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.207876186789 2.200839409167 -0.371344367104 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.063201180589 2.559847481213 0.192642507530 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.063201180589 2.559847481213 0.192642507530 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.063201180589 2.559847481213 0.192642507530 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.063201180589 2.559847481213 0.192642507530 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.759868091361 4.589131790763 0.019209112232 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.759868091361 4.589131790763 0.019209112232 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -3.822097745181 1.332285095017 -1.325998104641 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -3.822097745181 1.332285095017 -1.325998104641 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -3.822097745181 1.332285095017 -1.325998104641 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -3.822097745181 1.332285095017 -1.325998104641 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -4.944678257002 2.364978808163 -2.697056775012 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -4.944678257002 2.364978808163 -2.697056775012 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -3.825106083832 -1.325325582908 -1.328456638340 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -3.825106083832 -1.325325582908 -1.328456638340 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -3.825106083832 -1.325325582908 -1.328456638340 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -3.825106083832 -1.325325582908 -1.328456638340 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -4.949750094927 -2.352699806073 -2.701954945149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -4.949750094927 -2.352699806073 -2.701954945149 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 -2.070427290361 -2.560042332959 0.188486999763 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 -2.070427290361 -2.560042332959 0.188486999763 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 -2.070427290361 -2.560042332959 0.188486999763 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 -2.070427290361 -2.560042332959 0.188486999763 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.769673516427 -4.589056387725 0.009854967874 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.769673516427 -4.589056387725 0.009854967874 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -1.329599887848 -1.459290059268 2.709183239789 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -1.329599887848 -1.459290059268 2.709183239789 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -1.329599887848 -1.459290059268 2.709183239789 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -1.329599887848 -1.459290059268 2.709183239789 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.543449441207 -2.198205028320 3.287428098095 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.543449441207 -2.198205028320 3.287428098095 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -2.687791385113 -2.162256896186 4.145201245978 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -2.687791385113 -2.162256896186 4.145201245978 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -1.327587444953 1.452738227340 2.712363648870 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -1.327587444953 1.452738227340 2.712363648870 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -1.327587444953 1.452738227340 2.712363648870 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -1.327587444953 1.452738227340 2.712363648870 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.545518517455 2.187792634405 3.295155188252 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.545518517455 2.187792634405 3.295155188252 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.687183064421 2.154506870151 4.147614426249 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.687183064421 2.154506870151 4.147614426249 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 660.5266642715 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) = -500.481857491 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-01 2.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.27D-02 4.26D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-04 3.09D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-06 2.93D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-09 1.06D-05. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17046 -19.17035 -10.29324 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18822 -10.18814 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16627 -1.08806 -0.99936 -0.83511 -0.76057 Alpha occ. eigenvalues -- -0.73413 -0.73232 -0.64132 -0.61239 -0.59942 Alpha occ. eigenvalues -- -0.58712 -0.52756 -0.51144 -0.49355 -0.47096 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43498 -0.40646 -0.39958 Alpha occ. eigenvalues -- -0.38841 -0.38587 -0.37215 -0.35582 -0.34713 Alpha occ. eigenvalues -- -0.32445 -0.31751 -0.31365 -0.27941 -0.20262 Alpha occ. eigenvalues -- -0.18389 Alpha virt. eigenvalues -- 0.00078 0.01776 0.08053 0.10703 0.11395 Alpha virt. eigenvalues -- 0.12097 0.12598 0.13278 0.14452 0.14640 Alpha virt. eigenvalues -- 0.16449 0.16839 0.17586 0.19159 0.19231 Alpha virt. eigenvalues -- 0.20309 0.22875 0.23537 0.24290 0.25300 Alpha virt. eigenvalues -- 0.30961 0.31385 0.32790 0.35850 0.43743 Alpha virt. eigenvalues -- 0.47153 0.47583 0.49325 0.51329 0.52266 Alpha virt. eigenvalues -- 0.54237 0.54446 0.55283 0.56182 0.57465 Alpha virt. eigenvalues -- 0.60552 0.61899 0.63678 0.64623 0.67783 Alpha virt. eigenvalues -- 0.68827 0.70861 0.72266 0.74509 0.77145 Alpha virt. eigenvalues -- 0.77860 0.80109 0.80769 0.81614 0.83404 Alpha virt. eigenvalues -- 0.85083 0.85162 0.85699 0.88174 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89393 0.89605 0.91400 0.92471 Alpha virt. eigenvalues -- 0.94189 0.95262 1.00790 1.01475 1.02677 Alpha virt. eigenvalues -- 1.03800 1.09772 1.09867 1.12963 1.18741 Alpha virt. eigenvalues -- 1.18883 1.22343 1.23681 1.28183 1.29257 Alpha virt. eigenvalues -- 1.37844 1.37966 1.42820 1.44467 1.45121 Alpha virt. eigenvalues -- 1.48252 1.50283 1.51894 1.53110 1.62199 Alpha virt. eigenvalues -- 1.64738 1.66550 1.71387 1.73673 1.77199 Alpha virt. eigenvalues -- 1.77561 1.79566 1.85585 1.86265 1.89949 Alpha virt. eigenvalues -- 1.91572 1.93147 1.96928 1.98797 1.99404 Alpha virt. eigenvalues -- 2.00534 2.02762 2.03249 2.05752 2.10417 Alpha virt. eigenvalues -- 2.12864 2.15891 2.16393 2.21811 2.24002 Alpha virt. eigenvalues -- 2.25827 2.27023 2.30441 2.31436 2.32082 Alpha virt. eigenvalues -- 2.38541 2.40972 2.41153 2.44504 2.45772 Alpha virt. eigenvalues -- 2.48435 2.52553 2.54781 2.59563 2.62919 Alpha virt. eigenvalues -- 2.67328 2.69137 2.69861 2.70426 2.73705 Alpha virt. eigenvalues -- 2.75657 2.83400 2.84937 2.85994 2.94536 Alpha virt. eigenvalues -- 3.11859 3.14225 4.01464 4.14540 4.14965 Alpha virt. eigenvalues -- 4.25168 4.27636 4.37391 4.41247 4.46807 Alpha virt. eigenvalues -- 4.51218 4.67790 4.94130 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17046 -19.17035 -10.29324 -10.24124 -10.24071 1 1 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 2 2S 0.00018 0.00019 0.04855 -0.00060 -0.00002 3 2PX -0.00012 -0.00012 -0.00077 -0.00005 0.00000 4 2PY -0.00028 0.00027 0.00000 0.00000 0.00013 5 2PZ -0.00012 -0.00012 -0.00052 -0.00005 0.00000 6 3S -0.00193 -0.00200 -0.01409 0.00255 0.00008 7 3PX 0.00035 0.00036 0.00090 -0.00117 -0.00003 8 3PY 0.00075 -0.00073 0.00000 0.00000 0.00010 9 3PZ 0.00032 0.00033 0.00027 -0.00089 -0.00003 10 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 11 4YY 0.00030 0.00031 -0.00878 -0.00001 0.00000 12 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 13 4XY 0.00013 -0.00012 0.00000 0.00000 0.00000 14 4XZ 0.00008 0.00008 -0.00003 0.00022 0.00001 15 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 16 2 C 1S 0.00000 0.00001 -0.00014 0.72305 -0.68086 17 2S 0.00007 0.00026 -0.00042 0.03578 -0.03486 18 2PX -0.00005 0.00025 0.00001 0.00034 -0.00026 19 2PY 0.00001 0.00015 0.00013 0.00017 0.00017 20 2PZ -0.00002 0.00019 0.00001 0.00061 -0.00070 21 3S 0.00019 -0.00215 0.00097 -0.00864 0.02179 22 3PX 0.00039 -0.00097 0.00065 0.00010 0.00052 23 3PY 0.00000 -0.00071 -0.00051 -0.00048 -0.00575 24 3PZ 0.00037 -0.00082 0.00075 -0.00126 0.00430 25 4XX -0.00003 0.00014 0.00006 -0.00654 0.00587 26 4YY -0.00010 0.00009 -0.00004 -0.00655 0.00552 27 4ZZ -0.00003 0.00007 -0.00005 -0.00649 0.00576 28 4XY 0.00002 0.00009 -0.00004 0.00008 0.00006 29 4XZ -0.00002 0.00009 0.00016 0.00017 -0.00012 30 4YZ 0.00003 0.00008 0.00000 -0.00012 0.00002 31 3 C 1S 0.00001 0.00000 -0.00014 0.68047 0.72341 32 2S 0.00026 0.00008 -0.00042 0.03360 0.03696 33 2PX 0.00025 -0.00004 0.00001 0.00032 0.00028 34 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 35 2PZ 0.00019 -0.00002 0.00001 0.00057 0.00074 36 3S -0.00216 0.00012 0.00098 -0.00726 -0.02225 37 3PX -0.00099 0.00036 0.00065 0.00013 -0.00052 38 3PY 0.00072 0.00002 0.00051 0.00084 -0.00570 39 3PZ -0.00084 0.00035 0.00076 -0.00099 -0.00439 40 4XX 0.00014 -0.00003 0.00006 -0.00617 -0.00626 41 4YY 0.00010 -0.00010 -0.00004 -0.00621 -0.00591 42 4ZZ 0.00007 -0.00003 -0.00005 -0.00613 -0.00615 43 4XY -0.00009 -0.00002 0.00004 -0.00008 0.00005 44 4XZ 0.00009 -0.00002 0.00016 0.00016 0.00013 45 4YZ -0.00008 -0.00003 0.00000 0.00011 0.00003 46 4 H 1S 0.00008 0.00008 -0.00008 -0.00011 0.00000 47 2S 0.00016 0.00016 0.00274 0.00000 0.00000 48 5 H 1S 0.00005 0.00012 0.00006 -0.00023 0.00015 49 2S 0.00009 0.00007 0.00033 0.00146 -0.00013 50 6 H 1S 0.00012 0.00005 0.00006 -0.00022 -0.00017 51 2S 0.00007 0.00009 0.00033 0.00145 0.00021 52 7 H 1S 0.00012 0.00012 -0.00018 -0.00010 0.00000 53 2S 0.00008 0.00008 0.00246 0.00002 0.00000 54 8 O 1S 0.99257 0.01687 -0.00008 -0.00005 -0.00016 55 2S 0.02571 0.00051 -0.00007 -0.00001 -0.00050 56 2PX -0.00020 0.00000 -0.00008 0.00008 0.00005 57 2PY 0.00086 0.00000 0.00000 0.00003 -0.00003 58 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 59 3S 0.01306 0.00005 0.00166 0.00055 0.00468 60 3PX -0.00040 0.00009 0.00058 -0.00047 -0.00094 61 3PY 0.00036 0.00009 -0.00011 -0.00054 0.00055 62 3PZ -0.00014 0.00001 0.00044 -0.00018 -0.00018 63 4XX -0.00821 -0.00011 -0.00017 -0.00019 -0.00038 64 4YY -0.00829 -0.00017 -0.00050 -0.00005 -0.00044 65 4ZZ -0.00821 -0.00011 -0.00007 -0.00014 -0.00043 66 4XY -0.00002 0.00001 -0.00018 0.00006 0.00013 67 4XZ -0.00004 -0.00002 -0.00018 -0.00028 -0.00035 68 4YZ -0.00001 0.00000 -0.00017 0.00007 0.00012 69 9 O 1S -0.01685 0.99257 -0.00008 -0.00006 0.00016 70 2S -0.00037 0.02571 -0.00007 -0.00004 0.00050 71 2PX 0.00000 -0.00020 -0.00008 0.00009 -0.00004 72 2PY 0.00003 -0.00086 0.00000 -0.00003 -0.00003 73 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 74 3S -0.00040 0.01305 0.00167 0.00085 -0.00464 75 3PX 0.00011 -0.00039 0.00058 -0.00053 0.00091 76 3PY -0.00008 -0.00037 0.00011 0.00051 0.00058 77 3PZ 0.00001 -0.00014 0.00044 -0.00019 0.00017 78 4XX 0.00017 -0.00821 -0.00017 -0.00021 0.00037 79 4YY 0.00011 -0.00829 -0.00050 -0.00008 0.00044 80 4ZZ 0.00017 -0.00821 -0.00007 -0.00016 0.00042 81 4XY -0.00001 0.00001 0.00018 -0.00007 0.00012 82 4XZ -0.00002 -0.00004 -0.00018 -0.00030 0.00033 83 4YZ 0.00000 0.00001 0.00016 -0.00008 0.00012 84 10 C 1S 0.00001 -0.00002 0.00006 -0.00007 0.00021 85 2S 0.00004 -0.00015 0.00018 -0.00050 0.00107 86 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 87 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00012 88 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 89 3S -0.00053 0.00130 -0.00118 0.00204 -0.00510 90 3PX -0.00009 -0.00024 -0.00025 0.00106 -0.00108 91 3PY 0.00025 -0.00059 0.00082 -0.00051 0.00182 92 3PZ -0.00016 -0.00032 -0.00040 -0.00010 0.00005 93 4XX -0.00001 0.00004 0.00005 -0.00004 0.00008 94 4YY 0.00000 0.00000 0.00004 -0.00020 0.00028 95 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 96 4XY 0.00000 0.00002 0.00003 -0.00008 0.00013 97 4XZ -0.00001 0.00002 -0.00004 -0.00011 0.00014 98 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 99 11 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 100 2S -0.00005 0.00012 -0.00028 -0.00006 -0.00003 101 12 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 102 2S -0.00003 0.00013 -0.00008 -0.00018 0.00010 103 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 104 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 105 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 106 3S 0.00047 -0.00135 0.00030 0.00043 0.00135 107 3PX 0.00024 -0.00054 0.00030 0.00002 0.00070 108 3PY -0.00024 0.00004 -0.00026 0.00013 -0.00045 109 3PZ 0.00019 -0.00032 0.00022 -0.00010 0.00075 110 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 111 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 112 4ZZ 0.00000 0.00004 -0.00003 -0.00011 0.00005 113 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00000 114 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 115 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00006 116 13 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 117 2S 0.00009 -0.00009 0.00014 -0.00021 0.00036 118 14 C 1S 0.00002 -0.00001 -0.00002 -0.00009 -0.00005 119 2S 0.00013 -0.00003 -0.00008 -0.00017 -0.00011 120 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 121 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 122 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 123 3S -0.00136 0.00043 0.00029 0.00050 -0.00133 124 3PX -0.00055 0.00023 0.00030 0.00006 -0.00070 125 3PY -0.00005 0.00024 0.00026 -0.00010 -0.00045 126 3PZ -0.00033 0.00018 0.00022 -0.00005 -0.00076 127 4XX 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-0.00997 111 4YY 0.00142 112 4ZZ -0.00734 113 4XY 0.00900 114 4XZ 0.00562 115 4YZ 0.00980 116 13 H 1S 0.53332 117 2S 0.35122 118 14 C 1S 1.99197 119 2S 0.70234 120 2PX 0.66074 121 2PY 0.74648 122 2PZ 0.67723 123 3S 0.50064 124 3PX 0.30140 125 3PY 0.20186 126 3PZ 0.31645 127 4XX -0.00998 128 4YY 0.00138 129 4ZZ -0.00731 130 4XY 0.00900 131 4XZ 0.00562 132 4YZ 0.00981 133 15 H 1S 0.53332 134 2S 0.35119 135 16 C 1S 1.99281 136 2S 0.70144 137 2PX 0.62540 138 2PY 0.72170 139 2PZ 0.68161 140 3S 0.60303 141 3PX 0.30479 142 3PY 0.25707 143 3PZ 0.25876 144 4XX -0.01402 145 4YY 0.01101 146 4ZZ -0.00501 147 4XY 0.00445 148 4XZ 0.00747 149 4YZ 0.00653 150 17 H 1S 0.53365 151 2S 0.33923 152 18 C 1S 1.99221 153 2S 0.68102 154 2PX 0.71908 155 2PY 0.68986 156 2PZ 0.69611 157 3S 0.58734 158 3PX 0.33865 159 3PY 0.26397 160 3PZ 0.28326 161 4XX 0.00485 162 4YY -0.00226 163 4ZZ -0.00063 164 4XY 0.00704 165 4XZ 0.00957 166 4YZ 0.00771 167 19 H 1S 0.52756 168 2S 0.32788 169 20 H 1S 0.52593 170 2S 0.33048 171 21 C 1S 1.99221 172 2S 0.68103 173 2PX 0.71914 174 2PY 0.68982 175 2PZ 0.69608 176 3S 0.58730 177 3PX 0.33866 178 3PY 0.26383 179 3PZ 0.28327 180 4XX 0.00487 181 4YY -0.00227 182 4ZZ -0.00064 183 4XY 0.00701 184 4XZ 0.00958 185 4YZ 0.00772 186 22 H 1S 0.52756 187 2S 0.32788 188 23 H 1S 0.52594 189 2S 0.33046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680485 -0.052134 -0.052111 0.357236 0.005570 0.005575 2 C -0.052134 4.956709 0.452867 0.005192 0.382466 -0.039926 3 C -0.052111 0.452867 4.956313 0.005203 -0.039900 0.382422 4 H 0.357236 0.005192 0.005203 0.641448 -0.000368 -0.000367 5 H 0.005570 0.382466 -0.039900 -0.000368 0.551495 -0.001046 6 H 0.005575 -0.039926 0.382422 -0.000367 -0.001046 0.551155 7 H 0.364817 0.003054 0.003048 -0.062051 0.000112 0.000111 8 O 0.246399 -0.032255 0.209239 -0.047707 0.002414 -0.037949 9 O 0.246497 0.209030 -0.032213 -0.047724 -0.037981 0.002416 10 C 0.000315 0.159591 -0.011996 0.000912 -0.031496 0.001797 11 H -0.000095 -0.014392 0.001887 0.000011 -0.001393 -0.000049 12 C -0.000148 -0.034734 -0.033134 -0.000070 -0.006357 0.002536 13 H 0.000000 0.001186 -0.000004 0.000000 0.000556 0.000003 14 C -0.000147 -0.032932 -0.034227 -0.000069 0.002507 -0.006330 15 H 0.000000 0.000000 0.001187 0.000000 0.000003 0.000550 16 C 0.000318 -0.011935 0.159056 0.000905 0.001800 -0.031234 17 H -0.000093 0.001861 -0.014256 0.000011 -0.000048 -0.001357 18 C -0.000424 -0.018593 -0.009557 0.000559 0.000289 0.001358 19 H -0.000781 0.001402 -0.012467 -0.001630 -0.000069 0.000685 20 H -0.000022 0.000377 0.002668 0.000046 0.000006 -0.000098 21 C -0.000409 -0.009765 -0.018706 0.000548 0.001384 0.000294 22 H -0.000781 -0.012405 0.001405 -0.001620 0.000686 -0.000069 23 H -0.000022 0.002681 0.000377 0.000046 -0.000098 0.000006 7 8 9 10 11 12 1 C 0.364817 0.246399 0.246497 0.000315 -0.000095 -0.000148 2 C 0.003054 -0.032255 0.209030 0.159591 -0.014392 -0.034734 3 C 0.003048 0.209239 -0.032213 -0.011996 0.001887 -0.033134 4 H -0.062051 -0.047707 -0.047724 0.000912 0.000011 -0.000070 5 H 0.000112 0.002414 -0.037981 -0.031496 -0.001393 -0.006357 6 H 0.000111 -0.037949 0.002416 0.001797 -0.000049 0.002536 7 H 0.610458 -0.037534 -0.037546 -0.000133 0.000001 0.000013 8 O -0.037534 8.238375 -0.040240 -0.000635 -0.000023 0.000998 9 O -0.037546 -0.040240 8.238807 -0.021164 0.001411 0.001085 10 C -0.000133 -0.000635 -0.021164 5.030081 0.363118 0.510926 11 H 0.000001 -0.000023 0.001411 0.363118 0.610327 -0.041417 12 C 0.000013 0.000998 0.001085 0.510926 -0.041417 4.927591 13 H 0.000000 0.000002 -0.000032 -0.053713 -0.007466 0.368725 14 C 0.000013 0.001063 0.000991 -0.044460 0.007157 0.551234 15 H 0.000000 -0.000032 0.000002 0.006255 -0.000136 -0.050700 16 C -0.000132 -0.021088 -0.000628 -0.023839 0.000209 -0.044609 17 H 0.000001 0.001404 -0.000023 0.000205 -0.000004 0.007155 18 C 0.000098 -0.007174 0.001083 -0.035369 0.005445 -0.030728 19 H 0.000316 0.016365 -0.000047 0.001744 -0.000175 0.000945 20 H -0.000002 0.000097 -0.000035 0.002058 -0.000125 0.002109 21 C 0.000098 0.001100 -0.007168 0.375218 -0.049971 -0.021520 22 H 0.000315 -0.000050 0.016331 -0.033991 -0.000701 0.003926 23 H -0.000002 -0.000035 0.000098 -0.038319 -0.000812 -0.006131 13 14 15 16 17 18 1 C 0.000000 -0.000147 0.000000 0.000318 -0.000093 -0.000424 2 C 0.001186 -0.032932 0.000000 -0.011935 0.001861 -0.018593 3 C -0.000004 -0.034227 0.001187 0.159056 -0.014256 -0.009557 4 H 0.000000 -0.000069 0.000000 0.000905 0.000011 0.000559 5 H 0.000556 0.002507 0.000003 0.001800 -0.000048 0.000289 6 H 0.000003 -0.006330 0.000550 -0.031234 -0.001357 0.001358 7 H 0.000000 0.000013 0.000000 -0.000132 0.000001 0.000098 8 O 0.000002 0.001063 -0.000032 -0.021088 0.001404 -0.007174 9 O -0.000032 0.000991 0.000002 -0.000628 -0.000023 0.001083 10 C -0.053713 -0.044460 0.006255 -0.023839 0.000205 -0.035369 11 H -0.007466 0.007157 -0.000136 0.000209 -0.000004 0.005445 12 C 0.368725 0.551234 -0.050700 -0.044609 0.007155 -0.030728 13 H 0.622205 -0.050644 -0.007452 0.006253 -0.000137 -0.000187 14 C -0.050644 4.926088 0.368695 0.511591 -0.041444 -0.021594 15 H -0.007452 0.368695 0.622260 -0.053712 -0.007467 0.005457 16 C 0.006253 0.511591 -0.053712 5.029494 0.363148 0.375376 17 H -0.000137 -0.041444 -0.007467 0.363148 0.610283 -0.050006 18 C -0.000187 -0.021594 0.005457 0.375376 -0.050006 5.061435 19 H 0.000016 0.003915 -0.000192 -0.033987 -0.000705 0.351995 20 H 0.000006 -0.006113 -0.000043 -0.038360 -0.000805 0.372557 21 C 0.005454 -0.030716 -0.000188 -0.035406 0.005447 0.339143 22 H -0.000192 0.000939 0.000016 0.001761 -0.000175 -0.030473 23 H -0.000043 0.002122 0.000006 0.002036 -0.000125 -0.032907 19 20 21 22 23 1 C -0.000781 -0.000022 -0.000409 -0.000781 -0.000022 2 C 0.001402 0.000377 -0.009765 -0.012405 0.002681 3 C -0.012467 0.002668 -0.018706 0.001405 0.000377 4 H -0.001630 0.000046 0.000548 -0.001620 0.000046 5 H -0.000069 0.000006 0.001384 0.000686 -0.000098 6 H 0.000685 -0.000098 0.000294 -0.000069 0.000006 7 H 0.000316 -0.000002 0.000098 0.000315 -0.000002 8 O 0.016365 0.000097 0.001100 -0.000050 -0.000035 9 O -0.000047 -0.000035 -0.007168 0.016331 0.000098 10 C 0.001744 0.002058 0.375218 -0.033991 -0.038319 11 H -0.000175 -0.000125 -0.049971 -0.000701 -0.000812 12 C 0.000945 0.002109 -0.021520 0.003926 -0.006131 13 H 0.000016 0.000006 0.005454 -0.000192 -0.000043 14 C 0.003915 -0.006113 -0.030716 0.000939 0.002122 15 H -0.000192 -0.000043 -0.000188 0.000016 0.000006 16 C -0.033987 -0.038360 -0.035406 0.001761 0.002036 17 H -0.000705 -0.000805 0.005447 -0.000175 -0.000125 18 C 0.351995 0.372557 0.339143 -0.030473 -0.032907 19 H 0.608703 -0.040786 -0.030459 -0.014013 0.004664 20 H -0.040786 0.604337 -0.032946 0.004659 -0.013184 21 C -0.030459 -0.032946 5.061614 0.352045 0.372513 22 H -0.014013 0.004659 0.352045 0.608567 -0.040741 23 H 0.004664 -0.013184 0.372513 -0.040741 0.604266 Mulliken charges: 1 1 C 0.199954 2 C 0.082654 3 C 0.082898 4 H 0.149491 5 H 0.169468 6 H 0.169516 7 H 0.154946 8 O -0.492736 9 O -0.492949 10 C -0.157103 11 H 0.127195 12 C -0.107698 13 H 0.115463 14 C -0.107638 15 H 0.115491 16 C -0.157016 17 H 0.127129 18 C -0.277784 19 H 0.144561 20 H 0.143597 21 C -0.277604 22 H 0.144560 23 H 0.143604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504392 2 C 0.252122 3 C 0.252414 8 O -0.492736 9 O -0.492949 10 C -0.029908 12 C 0.007766 14 C 0.007853 16 C -0.029887 18 C 0.010374 21 C 0.010560 APT charges: 1 1 C -0.539873 2 C -0.365176 3 C -0.365014 4 H 0.320078 5 H 0.518092 6 H 0.517891 7 H 0.630415 8 O -0.345360 9 O -0.345779 10 C -0.592934 11 H 0.459988 12 C -0.484630 13 H 0.584465 14 C -0.483939 15 H 0.584556 16 C -0.592691 17 H 0.460091 18 C -0.861349 19 H 0.334943 20 H 0.546183 21 C -0.861233 22 H 0.335183 23 H 0.546092 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410620 2 C 0.152916 3 C 0.152876 8 O -0.345360 9 O -0.345779 10 C -0.132946 12 C 0.099835 14 C 0.100617 16 C -0.132600 18 C 0.019777 21 C 0.020042 Electronic spatial extent (au): = 1390.6507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3107 Y= -0.0006 Z= -0.2106 Tot= 0.3753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8595 YY= -66.1595 ZZ= -61.7267 XY= -0.0030 XZ= 2.5990 YZ= -0.0093 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2776 YY= -1.5776 ZZ= 2.8552 XY= -0.0030 XZ= 2.5990 YZ= -0.0093 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8711 YYY= 0.0238 ZZZ= -2.9484 XYY= -5.2622 XXY= -0.0365 XXZ= 1.4958 XZZ= 3.9445 YZZ= -0.0116 YYZ= -5.0941 XYZ= -0.0224 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.4258 YYYY= -454.7003 ZZZZ= -407.1479 XXXY= -0.0566 XXXZ= 19.5118 YYYX= 0.0196 YYYZ= -0.0172 ZZZX= -0.3677 ZZZY= 0.0485 XXYY= -253.5119 XXZZ= -216.3892 YYZZ= -137.9427 XXYZ= -0.0325 YYXZ= 3.5050 ZZXY= 0.0095 N-N= 6.605266642715D+02 E-N=-2.486108144233D+03 KE= 4.958102357233D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170460 29.026895 2 O -19.170353 29.026902 3 O -10.293239 15.889667 4 O -10.241242 15.882518 5 O -10.240713 15.893939 6 O -10.188222 15.889253 7 O -10.188140 15.887238 8 O -10.180506 15.882658 9 O -10.180309 15.889288 10 O -10.166788 15.876251 11 O -10.166269 15.886040 12 O -1.088058 2.283496 13 O -0.999361 2.767590 14 O -0.835110 1.394727 15 O -0.760574 1.677550 16 O -0.734130 1.497490 17 O -0.732321 1.513731 18 O -0.641316 1.900793 19 O -0.612387 1.610811 20 O -0.599420 1.542315 21 O -0.587121 1.401482 22 O -0.527559 1.246881 23 O -0.511444 1.103795 24 O -0.493552 1.049793 25 O -0.470959 1.359616 26 O -0.443163 1.030236 27 O -0.442919 1.606510 28 O -0.434979 1.689737 29 O -0.406456 1.392568 30 O -0.399584 1.219071 31 O -0.388410 1.812068 32 O -0.385870 1.223193 33 O -0.372148 1.422702 34 O -0.355823 1.384752 35 O -0.347135 2.474111 36 O -0.324448 1.481959 37 O -0.317511 1.405827 38 O -0.313645 1.774177 39 O -0.279413 1.503074 40 O -0.202624 1.352542 41 O -0.183893 1.751873 42 V 0.000783 1.510985 43 V 0.017756 1.637418 44 V 0.080534 0.954646 45 V 0.107031 1.041625 46 V 0.113946 1.991145 47 V 0.120971 0.961873 48 V 0.125980 1.512810 49 V 0.132782 1.334859 50 V 0.144525 1.275535 51 V 0.146401 1.253700 52 V 0.164489 1.924156 53 V 0.168394 1.647267 54 V 0.175857 1.299239 55 V 0.191593 1.262788 56 V 0.192309 1.997593 57 V 0.203088 1.232977 58 V 0.228751 1.228755 59 V 0.235367 1.167149 60 V 0.242904 1.426966 61 V 0.252999 1.464912 62 V 0.309614 1.689303 63 V 0.313850 1.507939 64 V 0.327905 1.919500 65 V 0.358495 2.544905 66 V 0.437430 1.981412 67 V 0.471532 1.808917 68 V 0.475833 1.813329 69 V 0.493254 1.677496 70 V 0.513286 2.066750 71 V 0.522663 1.955281 72 V 0.542373 2.476264 73 V 0.544461 1.921113 74 V 0.552830 1.951153 75 V 0.561824 2.276973 76 V 0.574652 2.142562 77 V 0.605524 2.269046 78 V 0.618988 1.980717 79 V 0.636777 1.989870 80 V 0.646233 2.490877 81 V 0.677830 2.473646 82 V 0.688268 2.500390 83 V 0.708607 2.479245 84 V 0.722661 2.481333 85 V 0.745091 2.569585 86 V 0.771451 2.525652 87 V 0.778603 2.229452 88 V 0.801086 2.668728 89 V 0.807688 2.458534 90 V 0.816139 2.576018 91 V 0.834039 2.514695 92 V 0.850833 2.701084 93 V 0.851625 2.263121 94 V 0.856986 2.778500 95 V 0.881736 2.806891 96 V 0.882718 2.626986 97 V 0.888649 2.726876 98 V 0.893933 2.460741 99 V 0.896047 2.577718 100 V 0.913998 2.683563 101 V 0.924708 2.584174 102 V 0.941889 2.582352 103 V 0.952618 2.695569 104 V 1.007898 2.239634 105 V 1.014755 2.431645 106 V 1.026775 2.835859 107 V 1.038001 2.337323 108 V 1.097717 3.174524 109 V 1.098675 2.943455 110 V 1.129631 2.460986 111 V 1.187407 2.707736 112 V 1.188828 3.029769 113 V 1.223433 2.411626 114 V 1.236812 2.496923 115 V 1.281827 2.620245 116 V 1.292570 2.576414 117 V 1.378436 2.658624 118 V 1.379662 2.833442 119 V 1.428201 2.612467 120 V 1.444670 2.590498 121 V 1.451209 2.633110 122 V 1.482518 2.611851 123 V 1.502833 2.854495 124 V 1.518944 2.815633 125 V 1.531101 2.760405 126 V 1.621987 2.793105 127 V 1.647381 2.765313 128 V 1.665502 2.877909 129 V 1.713868 2.911460 130 V 1.736732 2.905613 131 V 1.771993 2.929624 132 V 1.775611 3.074782 133 V 1.795661 3.099265 134 V 1.855848 3.223863 135 V 1.862647 3.107427 136 V 1.899486 3.317271 137 V 1.915718 3.229932 138 V 1.931470 3.860623 139 V 1.969276 3.391728 140 V 1.987971 3.402888 141 V 1.994040 3.617675 142 V 2.005337 3.415075 143 V 2.027623 3.666117 144 V 2.032486 3.533611 145 V 2.057520 3.452193 146 V 2.104168 3.470801 147 V 2.128645 3.540960 148 V 2.158911 3.709778 149 V 2.163927 3.696130 150 V 2.218107 3.479372 151 V 2.240018 3.497772 152 V 2.258267 3.596290 153 V 2.270234 3.523628 154 V 2.304406 3.964503 155 V 2.314355 3.630200 156 V 2.320816 3.612517 157 V 2.385412 3.744480 158 V 2.409721 3.825604 159 V 2.411527 3.714532 160 V 2.445045 3.898336 161 V 2.457725 3.856539 162 V 2.484353 3.900931 163 V 2.525532 3.951743 164 V 2.547812 4.030385 165 V 2.595632 4.300119 166 V 2.629190 4.422790 167 V 2.673277 4.227647 168 V 2.691372 4.250699 169 V 2.698614 4.367882 170 V 2.704264 4.335870 171 V 2.737054 4.261437 172 V 2.756571 4.301773 173 V 2.834001 4.415889 174 V 2.849371 4.641694 175 V 2.859940 4.635421 176 V 2.945360 4.770678 177 V 3.118588 4.887849 178 V 3.142246 4.867301 179 V 4.014639 10.856540 180 V 4.145401 10.683884 181 V 4.149650 10.153963 182 V 4.251675 10.325551 183 V 4.276361 10.302704 184 V 4.373905 10.564974 185 V 4.412471 10.415255 186 V 4.468074 10.422659 187 V 4.512180 10.459080 188 V 4.677897 10.784072 189 V 4.941296 11.866486 Total kinetic energy from orbitals= 4.958102357233D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.485 -0.048 175.106 1.175 -0.005 128.417 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 -0.021048673 0.000050654 -0.021550033 2 6 0.001306365 0.021346766 0.022454633 3 6 0.001331231 -0.021404435 0.022436838 4 1 0.007448171 -0.000002419 -0.001848577 5 1 0.003591777 -0.005378330 -0.009592783 6 1 0.003572943 0.005356092 -0.009611108 7 1 0.000680850 -0.000018601 0.008317427 8 8 0.007597555 0.017452066 -0.001503595 9 8 0.007546497 -0.017467169 -0.001569172 10 6 0.019872092 -0.001019579 -0.007009950 11 1 -0.004503350 0.000224106 0.000235993 12 6 -0.018853977 -0.018718132 0.000364361 13 1 0.000338315 0.000826151 -0.002245866 14 6 -0.018776806 0.018817044 0.000338302 15 1 0.000346723 -0.000820037 -0.002226003 16 6 0.019914306 0.001044743 -0.006967293 17 1 -0.004484734 -0.000277399 0.000209122 18 6 0.000878111 -0.008994441 0.012510990 19 1 -0.008471826 0.000253174 -0.003088223 20 1 0.004660686 0.001706028 -0.004538981 21 6 0.000857566 0.008969947 0.012539643 22 1 -0.008464491 -0.000241429 -0.003099646 23 1 0.004660670 -0.001704800 -0.004556080 ------------------------------------------------------------------- Cartesian Forces: Max 0.022454633 RMS 0.010103704 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015448676 RMS 0.003653329 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04348 0.00053 0.00056 0.00208 0.00369 Eigenvalues --- 0.00737 0.01351 0.01369 0.01494 0.01592 Eigenvalues --- 0.01864 0.01978 0.02292 0.02367 0.02512 Eigenvalues --- 0.02915 0.03110 0.03317 0.03323 0.03729 Eigenvalues --- 0.04194 0.04292 0.04733 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05789 0.06218 0.06465 Eigenvalues --- 0.08247 0.08439 0.08849 0.09478 0.11213 Eigenvalues --- 0.11794 0.12188 0.12733 0.15497 0.16238 Eigenvalues --- 0.16925 0.18888 0.23095 0.23915 0.25541 Eigenvalues --- 0.26082 0.27581 0.28274 0.29854 0.30385 Eigenvalues --- 0.31019 0.32082 0.33257 0.33973 0.35153 Eigenvalues --- 0.35183 0.36042 0.36146 0.38804 0.38935 Eigenvalues --- 0.40726 0.41008 0.43357 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.55263 -0.55152 -0.18656 0.18636 0.13897 D35 R5 D15 D19 D54 1 -0.13859 0.13833 -0.11771 0.11752 -0.11485 RFO step: Lambda0=4.474702691D-03 Lambda=-1.42562662D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.03189541 RMS(Int)= 0.00050377 Iteration 2 RMS(Cart)= 0.00052645 RMS(Int)= 0.00021451 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07410 -0.00234 0.00000 -0.00116 -0.00143 2.07266 R2 2.07529 -0.00198 0.00000 0.00039 0.00039 2.07568 R3 2.74467 -0.01321 0.00000 -0.03741 -0.03746 2.70721 R4 2.74443 -0.01321 0.00000 -0.03735 -0.03740 2.70703 R5 2.64707 0.00417 0.00000 -0.01741 -0.01686 2.63021 R6 2.02856 0.00229 0.00000 0.00374 0.00374 2.03231 R7 2.66941 -0.00857 0.00000 -0.02621 -0.02640 2.64301 R8 4.04753 0.00079 0.00000 0.17583 0.17600 4.22353 R9 2.02829 0.00234 0.00000 0.00387 0.00387 2.03216 R10 2.66876 -0.00855 0.00000 -0.02601 -0.02621 2.64256 R11 4.05538 0.00075 0.00000 0.17463 0.17479 4.23018 R12 4.29249 0.00202 0.00000 0.05743 0.05749 4.34998 R13 4.29329 0.00203 0.00000 0.05752 0.05759 4.35087 R14 2.05915 -0.00046 0.00000 -0.00095 -0.00095 2.05820 R15 2.62810 0.01542 0.00000 -0.00357 -0.00382 2.62428 R16 2.84883 0.00304 0.00000 0.00824 0.00837 2.85719 R17 2.05096 0.00173 0.00000 0.00361 0.00361 2.05457 R18 2.65761 -0.01369 0.00000 -0.00170 -0.00222 2.65539 R19 2.05105 0.00171 0.00000 0.00356 0.00356 2.05462 R20 2.62765 0.01545 0.00000 -0.00340 -0.00365 2.62400 R21 2.05895 -0.00040 0.00000 -0.00082 -0.00082 2.05813 R22 2.84858 0.00303 0.00000 0.00830 0.00843 2.85701 R23 2.09492 -0.00747 0.00000 -0.01612 -0.01597 2.07895 R24 2.09785 -0.00670 0.00000 -0.01454 -0.01454 2.08332 R25 2.91203 0.00340 0.00000 0.02073 0.02066 2.93269 R26 2.09487 -0.00747 0.00000 -0.01611 -0.01595 2.07892 R27 2.09784 -0.00671 0.00000 -0.01455 -0.01455 2.08329 A1 2.02281 -0.00536 0.00000 -0.05659 -0.05639 1.96642 A2 1.89781 -0.00031 0.00000 0.00779 0.00755 1.90537 A3 1.89796 -0.00032 0.00000 0.00776 0.00752 1.90548 A4 1.88850 0.00114 0.00000 0.01764 0.01728 1.90579 A5 1.88858 0.00115 0.00000 0.01765 0.01729 1.90587 A6 1.86180 0.00454 0.00000 0.01073 0.01079 1.87259 A7 2.30094 -0.00512 0.00000 -0.03751 -0.03730 2.26364 A8 1.90578 -0.00245 0.00000 -0.00153 -0.00168 1.90410 A9 1.88142 -0.00062 0.00000 -0.00870 -0.00865 1.87277 A10 1.94042 0.00392 0.00000 0.03396 0.03387 1.97429 A11 1.53408 0.00303 0.00000 0.00472 0.00405 1.53813 A12 1.79114 0.00541 0.00000 0.01989 0.01974 1.81088 A13 2.30185 -0.00511 0.00000 -0.03767 -0.03746 2.26440 A14 1.90622 -0.00242 0.00000 -0.00157 -0.00173 1.90449 A15 1.88042 -0.00065 0.00000 -0.00866 -0.00861 1.87181 A16 1.94103 0.00393 0.00000 0.03393 0.03383 1.97486 A17 1.53220 0.00304 0.00000 0.00500 0.00433 1.53653 A18 1.79060 0.00540 0.00000 0.02003 0.01988 1.81048 A19 1.81202 -0.00011 0.00000 -0.00107 -0.00109 1.81093 A20 1.81188 -0.00010 0.00000 -0.00099 -0.00100 1.81088 A21 1.07234 -0.00008 0.00000 -0.00575 -0.00593 1.06640 A22 1.87451 0.00011 0.00000 -0.00452 -0.00452 1.86999 A23 1.87455 0.00013 0.00000 -0.00448 -0.00448 1.87006 A24 1.71015 0.00006 0.00000 0.00509 0.00559 1.71574 A25 1.67009 0.00669 0.00000 0.03102 0.03079 1.70087 A26 1.69835 -0.00311 0.00000 -0.03421 -0.03427 1.66408 A27 2.10626 -0.00135 0.00000 -0.01231 -0.01273 2.09353 A28 2.00363 0.00024 0.00000 0.01005 0.01000 2.01363 A29 2.09715 -0.00052 0.00000 0.00075 0.00125 2.09840 A30 2.11463 -0.00008 0.00000 -0.00848 -0.00856 2.10607 A31 2.05826 -0.00024 0.00000 0.00591 0.00568 2.06394 A32 2.09703 -0.00005 0.00000 -0.00224 -0.00239 2.09464 A33 2.09687 -0.00005 0.00000 -0.00217 -0.00232 2.09455 A34 2.05851 -0.00021 0.00000 0.00593 0.00570 2.06421 A35 2.11458 -0.00010 0.00000 -0.00853 -0.00862 2.10597 A36 1.66846 0.00669 0.00000 0.03123 0.03100 1.69946 A37 1.71072 0.00003 0.00000 0.00510 0.00561 1.71633 A38 1.69669 -0.00309 0.00000 -0.03394 -0.03401 1.66268 A39 2.10659 -0.00133 0.00000 -0.01239 -0.01281 2.09378 A40 2.09780 -0.00052 0.00000 0.00065 0.00114 2.09894 A41 2.00379 0.00024 0.00000 0.01004 0.00999 2.01378 A42 1.91822 -0.00015 0.00000 0.00339 0.00378 1.92200 A43 1.88375 0.00038 0.00000 -0.00504 -0.00508 1.87867 A44 1.96879 -0.00115 0.00000 -0.00091 -0.00128 1.96751 A45 1.84597 -0.00036 0.00000 -0.00175 -0.00188 1.84410 A46 1.93029 0.00093 0.00000 0.00721 0.00702 1.93731 A47 1.91218 0.00039 0.00000 -0.00331 -0.00302 1.90915 A48 2.14662 -0.00066 0.00000 0.00482 0.00496 2.15157 A49 1.96869 -0.00113 0.00000 -0.00084 -0.00121 1.96748 A50 1.91833 -0.00015 0.00000 0.00342 0.00381 1.92214 A51 1.88365 0.00036 0.00000 -0.00513 -0.00517 1.87848 A52 1.93029 0.00091 0.00000 0.00713 0.00695 1.93724 A53 1.91221 0.00039 0.00000 -0.00329 -0.00301 1.90920 A54 1.84604 -0.00035 0.00000 -0.00171 -0.00183 1.84420 A55 2.14592 -0.00066 0.00000 0.00487 0.00501 2.15093 D1 -2.58771 -0.00006 0.00000 -0.00318 -0.00328 -2.59099 D2 2.58753 0.00006 0.00000 0.00312 0.00321 2.59075 D3 -0.45667 -0.00258 0.00000 -0.01373 -0.01387 -0.47055 D4 -1.56461 -0.00246 0.00000 -0.00743 -0.00738 -1.57200 D5 1.56421 0.00246 0.00000 0.00741 0.00736 1.57157 D6 0.45627 0.00258 0.00000 0.01370 0.01385 0.47012 D7 1.98772 0.00037 0.00000 -0.00162 -0.00171 1.98601 D8 -2.08483 -0.00576 0.00000 -0.05523 -0.05554 -2.14037 D9 -0.05637 -0.00152 0.00000 -0.02043 -0.02046 -0.07683 D10 -1.98727 -0.00037 0.00000 0.00153 0.00162 -1.98565 D11 2.08513 0.00576 0.00000 0.05515 0.05547 2.14061 D12 0.05673 0.00153 0.00000 0.02036 0.02040 0.07712 D13 -0.00353 0.00000 0.00000 0.00054 0.00053 -0.00300 D14 2.54163 -0.00577 0.00000 0.00420 0.00413 2.54576 D15 -1.80896 -0.00098 0.00000 0.02242 0.02210 -1.78686 D16 -2.54455 0.00578 0.00000 -0.00378 -0.00372 -2.54828 D17 0.00061 0.00000 0.00000 -0.00012 -0.00012 0.00049 D18 1.93320 0.00480 0.00000 0.01809 0.01785 1.95104 D19 1.80513 0.00097 0.00000 -0.02184 -0.02153 1.78359 D20 -1.93290 -0.00480 0.00000 -0.01818 -0.01793 -1.95083 D21 -0.00031 0.00000 0.00000 0.00003 0.00004 -0.00027 D22 -0.03623 -0.00083 0.00000 -0.01251 -0.01242 -0.04865 D23 -2.70932 0.00653 0.00000 0.00795 0.00819 -2.70113 D24 1.95662 0.00009 0.00000 -0.01339 -0.01336 1.94326 D25 3.13507 0.00232 0.00000 0.02189 0.02158 -3.12654 D26 -1.01665 0.00247 0.00000 0.01732 0.01707 -0.99958 D27 1.10309 0.00275 0.00000 0.01797 0.01757 1.12066 D28 -0.81696 -0.00212 0.00000 -0.01894 -0.01906 -0.83603 D29 1.31450 -0.00197 0.00000 -0.02350 -0.02356 1.29094 D30 -2.84894 -0.00170 0.00000 -0.02285 -0.02306 -2.87201 D31 1.12450 0.00284 0.00000 0.01792 0.01791 1.14241 D32 -3.02722 0.00299 0.00000 0.01335 0.01341 -3.01381 D33 -0.90748 0.00326 0.00000 0.01400 0.01391 -0.89357 D34 0.03526 0.00082 0.00000 0.01270 0.01262 0.04788 D35 2.71170 -0.00651 0.00000 -0.00816 -0.00841 2.70329 D36 -1.95637 -0.00008 0.00000 0.01349 0.01346 -1.94291 D37 1.01712 -0.00250 0.00000 -0.01746 -0.01720 0.99992 D38 -3.13451 -0.00234 0.00000 -0.02207 -0.02175 3.12692 D39 -1.10261 -0.00276 0.00000 -0.01810 -0.01770 -1.12031 D40 -1.31400 0.00195 0.00000 0.02336 0.02342 -1.29058 D41 0.81755 0.00211 0.00000 0.01875 0.01887 0.83642 D42 2.84945 0.00169 0.00000 0.02271 0.02292 2.87237 D43 3.02754 -0.00300 0.00000 -0.01348 -0.01353 3.01401 D44 -1.12410 -0.00284 0.00000 -0.01809 -0.01808 -1.14218 D45 0.90780 -0.00326 0.00000 -0.01412 -0.01403 0.89377 D46 -1.20893 -0.00071 0.00000 -0.02218 -0.02228 -1.23122 D47 0.50842 -0.00079 0.00000 -0.02374 -0.02387 0.48455 D48 1.20821 0.00070 0.00000 0.02208 0.02218 1.23038 D49 -0.50937 0.00079 0.00000 0.02377 0.02390 -0.48547 D50 -1.80704 -0.00100 0.00000 0.02014 0.02001 -1.78703 D51 1.16043 -0.00335 0.00000 -0.01123 -0.01153 1.14889 D52 -0.01298 0.00298 0.00000 0.04284 0.04272 0.02973 D53 2.95448 0.00062 0.00000 0.01147 0.01118 2.96566 D54 2.69813 -0.00133 0.00000 0.04121 0.04119 2.73933 D55 -0.61759 -0.00368 0.00000 0.00984 0.00965 -0.60793 D56 -1.17321 -0.00265 0.00000 -0.02734 -0.02692 -1.20013 D57 0.98972 -0.00238 0.00000 -0.01610 -0.01585 0.97388 D58 2.99504 -0.00267 0.00000 -0.01915 -0.01887 2.97617 D59 -2.95919 -0.00121 0.00000 -0.01827 -0.01812 -2.97731 D60 -0.79626 -0.00095 0.00000 -0.00703 -0.00705 -0.80331 D61 1.20906 -0.00124 0.00000 -0.01008 -0.01008 1.19899 D62 0.58886 0.00322 0.00000 -0.01160 -0.01142 0.57744 D63 2.75179 0.00348 0.00000 -0.00036 -0.00035 2.75144 D64 -1.52608 0.00319 0.00000 -0.00341 -0.00337 -1.52945 D65 -2.96898 0.00232 0.00000 0.03152 0.03179 -2.93720 D66 0.00059 0.00001 0.00000 -0.00006 -0.00006 0.00053 D67 0.00031 -0.00001 0.00000 -0.00019 -0.00019 0.00012 D68 2.96988 -0.00232 0.00000 -0.03177 -0.03204 2.93785 D69 -1.15922 0.00332 0.00000 0.01095 0.01125 -1.14797 D70 -2.95300 -0.00063 0.00000 -0.01190 -0.01161 -2.96461 D71 0.61598 0.00368 0.00000 -0.00970 -0.00952 0.60646 D72 1.80853 0.00098 0.00000 -0.02029 -0.02015 1.78837 D73 0.01474 -0.00297 0.00000 -0.04314 -0.04301 -0.02827 D74 -2.69946 0.00134 0.00000 -0.04094 -0.04092 -2.74038 D75 -0.98989 0.00239 0.00000 0.01628 0.01603 -0.97386 D76 -2.99514 0.00268 0.00000 0.01935 0.01907 -2.97607 D77 1.17302 0.00266 0.00000 0.02755 0.02712 1.20014 D78 -2.74916 -0.00348 0.00000 0.00015 0.00014 -2.74902 D79 1.52878 -0.00319 0.00000 0.00323 0.00319 1.53197 D80 -0.58624 -0.00321 0.00000 0.01142 0.01124 -0.57501 D81 0.79594 0.00094 0.00000 0.00734 0.00737 0.80331 D82 -1.20931 0.00123 0.00000 0.01041 0.01041 -1.19889 D83 2.95886 0.00121 0.00000 0.01861 0.01846 2.97732 D84 1.72238 -0.00041 0.00000 0.02539 0.02541 1.74779 D85 -2.53166 -0.00023 0.00000 0.02019 0.02029 -2.51137 D86 -0.46278 0.00052 0.00000 0.01903 0.01928 -0.44349 D87 -0.00150 0.00000 0.00000 0.00012 0.00012 -0.00138 D88 -2.15782 0.00034 0.00000 -0.00911 -0.00926 -2.16708 D89 2.09711 -0.00001 0.00000 -0.00922 -0.00927 2.08785 D90 2.15475 -0.00033 0.00000 0.00932 0.00947 2.16422 D91 -0.00158 0.00000 0.00000 0.00009 0.00009 -0.00149 D92 -2.02982 -0.00034 0.00000 -0.00002 0.00008 -2.02974 D93 -2.10029 0.00001 0.00000 0.00941 0.00946 -2.09083 D94 2.02658 0.00034 0.00000 0.00018 0.00008 2.02665 D95 -0.00167 0.00000 0.00000 0.00007 0.00007 -0.00160 D96 -1.72007 0.00039 0.00000 -0.02559 -0.02561 -1.74568 D97 0.46504 -0.00052 0.00000 -0.01917 -0.01943 0.44561 D98 2.53400 0.00023 0.00000 -0.02033 -0.02043 2.51357 Item Value Threshold Converged? Maximum Force 0.015449 0.000450 NO RMS Force 0.003653 0.000300 NO Maximum Displacement 0.122141 0.001800 NO RMS Displacement 0.031899 0.001200 NO Predicted change in Energy=-4.910734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.384041 -0.001646 0.350283 2 6 0 0.689387 0.697266 -1.002201 3 6 0 0.689202 -0.694579 -1.004744 4 1 0 2.237281 -0.003497 1.437225 5 1 0 0.420421 1.385649 -1.783470 6 1 0 0.417900 -1.380613 -1.787165 7 1 0 3.445124 -0.001667 0.066402 8 8 0 1.745900 -1.154188 -0.212522 9 8 0 1.746916 1.153257 -0.208576 10 6 0 -1.133071 1.360185 0.108828 11 1 0 -0.995916 2.435987 0.008371 12 6 0 -2.071624 0.704530 -0.677142 13 1 0 -2.655252 1.249714 -1.414860 14 6 0 -2.073083 -0.700643 -0.678534 15 1 0 -2.657795 -1.243080 -1.417454 16 6 0 -1.136547 -1.360060 0.106433 17 1 0 -1.000922 -2.435756 0.003231 18 6 0 -0.710375 -0.777658 1.434934 19 1 0 0.275166 -1.172842 1.722740 20 1 0 -1.413217 -1.144035 2.201199 21 6 0 -0.709417 0.774253 1.436693 22 1 0 0.276192 1.167486 1.726861 23 1 0 -1.413015 1.139807 2.202638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.278056 0.000000 3 C 2.277879 1.391848 0.000000 4 H 1.096807 2.972851 2.972769 0.000000 5 H 3.214544 1.075451 2.237411 3.950137 0.000000 6 H 3.214956 2.237734 1.075374 3.950099 2.766265 7 H 1.098401 3.037187 3.036871 1.827031 3.807296 8 O 1.432594 2.273257 1.398380 2.070558 3.267346 9 O 1.432498 1.398619 2.273134 2.070555 2.072170 10 C 3.779280 2.234994 2.963575 3.870858 2.448423 11 H 4.181275 2.623862 3.696819 4.294912 2.513944 12 C 4.626796 2.780090 3.112393 4.851651 2.810369 13 H 5.484168 3.414981 3.890224 5.800156 3.100663 14 C 4.627420 3.112901 2.781487 4.851978 3.433812 15 H 5.485085 3.891144 3.416661 5.800649 4.064430 16 C 3.781440 2.965754 2.238512 3.872207 3.678967 17 H 4.183696 3.699171 2.627590 4.296299 4.451478 18 C 3.369581 3.174014 2.813849 3.047624 4.039396 19 H 2.775373 3.330793 2.799880 2.301909 4.342866 20 H 4.376084 4.251248 3.860084 3.900080 5.063509 21 C 3.369241 2.812611 3.173991 3.047610 3.466957 22 H 2.775764 2.799931 3.331596 2.302382 3.520060 23 H 4.376273 3.858358 4.251069 3.900982 4.394426 6 7 8 9 10 6 H 0.000000 7 H 3.808055 0.000000 8 O 2.072282 2.072067 0.000000 9 O 3.267831 2.072045 2.307448 0.000000 10 C 3.675904 4.776642 3.835859 2.904805 0.000000 11 H 4.448512 5.066395 4.522799 3.035719 1.089152 12 C 3.431866 5.611246 4.271323 3.873262 1.388709 13 H 4.062203 6.401146 5.156986 4.565469 2.156585 14 C 2.810057 5.611961 3.873952 4.272025 2.398035 15 H 3.100887 6.402230 4.566431 5.158032 3.381021 16 C 2.449988 4.778969 2.907339 3.838014 2.720248 17 H 2.516327 5.069132 3.038750 4.525095 3.799708 18 C 3.466768 4.443334 2.981472 3.530983 2.551001 19 H 3.518945 3.763475 2.430771 3.362553 3.317238 20 H 4.394998 5.428245 3.975698 4.590317 3.275305 21 C 4.038261 4.442967 3.530917 2.980625 1.511961 22 H 4.342956 3.763798 3.363245 2.430874 2.154342 23 H 5.061945 5.428442 4.590659 3.974833 2.123906 11 12 13 14 15 11 H 0.000000 12 C 2.150586 0.000000 13 H 2.487212 1.087233 0.000000 14 C 3.386824 1.405174 2.164484 0.000000 15 H 4.281395 2.164449 2.492796 1.087257 0.000000 16 C 3.799916 2.398101 3.381082 1.388562 2.156412 17 H 4.871748 3.386843 4.281411 2.150569 2.487177 18 C 3.527624 2.917318 4.001763 2.515880 3.484993 19 H 4.192655 3.845956 4.929570 3.391660 4.297442 20 H 4.218909 3.483610 4.510939 2.987454 3.827980 21 C 2.209874 2.515704 3.484780 2.917034 4.001495 22 H 2.486073 3.392020 4.297736 3.846417 4.930093 23 H 2.582413 2.986028 3.826424 3.481967 4.509178 16 17 18 19 20 16 C 0.000000 17 H 1.089113 0.000000 18 C 1.511862 2.209859 0.000000 19 H 2.154166 2.485973 1.100133 0.000000 20 H 2.123972 2.582555 1.102444 1.755104 0.000000 21 C 2.550945 3.527598 1.551913 2.200547 2.181659 22 H 3.318147 4.193479 2.200482 2.340332 2.902108 23 H 3.274117 4.218040 2.181684 2.903205 2.283842 21 22 23 21 C 0.000000 22 H 1.100115 0.000000 23 H 1.102430 1.755149 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373291 -0.001246 0.383863 2 6 0 0.698137 0.697195 -0.992937 3 6 0 0.698181 -0.694651 -0.995241 4 1 0 2.210939 -0.002931 1.468586 5 1 0 0.440322 1.385406 -1.778108 6 1 0 0.438237 -1.380857 -1.781358 7 1 0 3.438341 -0.001167 0.115248 8 8 0 1.743458 -1.153975 -0.187847 9 8 0 1.744097 1.153471 -0.184288 10 6 0 -1.140179 1.360048 0.091691 11 1 0 -1.001745 2.435852 -0.006973 12 6 0 -2.067259 0.704126 -0.707561 13 1 0 -2.640308 1.249101 -1.453678 14 6 0 -2.068503 -0.701048 -0.708729 15 1 0 -2.642469 -1.243693 -1.455875 16 6 0 -1.143244 -1.360197 0.089720 17 1 0 -1.006003 -2.435892 -0.011336 18 6 0 -0.736274 -0.777508 1.424102 19 1 0 0.245087 -1.172503 1.726099 20 1 0 -1.449996 -1.143851 2.180260 21 6 0 -0.735556 0.774405 1.425605 22 1 0 0.245730 1.167826 1.729828 23 1 0 -1.450130 1.139991 2.181304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063587 1.0594316 0.9901645 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 656.3282510280 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= 8.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of exo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000090 0.006225 -0.000065 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) = -500.486800866 A.U. after 13 cycles NFock= 13 Conv=0.60D-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 -0.007281645 0.000017310 -0.007866313 2 6 -0.000817706 0.009616743 0.009179410 3 6 -0.000842503 -0.009652406 0.009191928 4 1 0.003965390 -0.000004000 0.000137578 5 1 0.001628958 -0.002807105 -0.004280191 6 1 0.001640506 0.002799606 -0.004285789 7 1 0.000428046 -0.000007757 0.003753778 8 8 0.004094952 0.005777280 -0.001397060 9 8 0.004080722 -0.005776884 -0.001414267 10 6 0.008689212 -0.000550919 -0.003667734 11 1 -0.002410917 0.000217409 0.000499939 12 6 -0.008308275 -0.006088497 0.001165802 13 1 0.000575648 0.000243142 -0.001148328 14 6 -0.008278962 0.006121323 0.001159595 15 1 0.000576662 -0.000241693 -0.001139628 16 6 0.008725311 0.000576787 -0.003669622 17 1 -0.002409992 -0.000234394 0.000487828 18 6 -0.000215690 -0.002892546 0.004865225 19 1 -0.003331251 -0.000529367 -0.001807579 20 1 0.001520272 0.000579161 -0.001411313 21 6 -0.000220549 0.002878172 0.004875251 22 1 -0.003328634 0.000539665 -0.001812563 23 1 0.001520446 -0.000581033 -0.001415946 ------------------------------------------------------------------- Cartesian Forces: Max 0.009652406 RMS 0.004126553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005815055 RMS 0.001417001 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 --- -0.04205 0.00053 0.00056 0.00208 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01494 0.01583 Eigenvalues --- 0.01829 0.01977 0.02292 0.02359 0.02511 Eigenvalues --- 0.02910 0.03110 0.03316 0.03323 0.03728 Eigenvalues --- 0.04173 0.04290 0.04732 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05636 0.06219 0.06464 Eigenvalues --- 0.08244 0.08400 0.08866 0.09429 0.11207 Eigenvalues --- 0.11788 0.12180 0.12728 0.15495 0.16241 Eigenvalues --- 0.16922 0.18901 0.23092 0.23912 0.25536 Eigenvalues --- 0.26073 0.27579 0.28270 0.29839 0.30385 Eigenvalues --- 0.31002 0.32080 0.33290 0.33983 0.35153 Eigenvalues --- 0.35184 0.36042 0.36147 0.38804 0.38933 Eigenvalues --- 0.40722 0.41007 0.43300 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.55634 0.55527 0.18275 -0.18259 -0.14323 D35 R5 D15 D19 D54 1 0.14292 -0.13452 0.11441 -0.11427 0.11022 RFO step: Lambda0=7.802588086D-04 Lambda=-3.71789295D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02764855 RMS(Int)= 0.00035669 Iteration 2 RMS(Cart)= 0.00035095 RMS(Int)= 0.00016804 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07266 -0.00060 0.00000 0.00196 0.00181 2.07448 R2 2.07568 -0.00056 0.00000 0.00032 0.00032 2.07600 R3 2.70721 -0.00404 0.00000 -0.01507 -0.01519 2.69202 R4 2.70703 -0.00404 0.00000 -0.01497 -0.01509 2.69194 R5 2.63021 0.00244 0.00000 -0.00819 -0.00776 2.62245 R6 2.03231 0.00091 0.00000 0.00287 0.00287 2.03517 R7 2.64301 -0.00221 0.00000 -0.01170 -0.01170 2.63130 R8 4.22353 0.00084 0.00000 0.13078 0.13091 4.35444 R9 2.03216 0.00092 0.00000 0.00299 0.00299 2.03516 R10 2.64256 -0.00221 0.00000 -0.01139 -0.01138 2.63117 R11 4.23018 0.00081 0.00000 0.12735 0.12749 4.35766 R12 4.34998 0.00153 0.00000 0.07369 0.07369 4.42367 R13 4.35087 0.00154 0.00000 0.07391 0.07391 4.42478 R14 2.05820 -0.00014 0.00000 -0.00025 -0.00025 2.05794 R15 2.62428 0.00581 0.00000 -0.00485 -0.00498 2.61930 R16 2.85719 0.00125 0.00000 0.00501 0.00506 2.86225 R17 2.05457 0.00059 0.00000 0.00194 0.00194 2.05651 R18 2.65539 -0.00457 0.00000 0.00382 0.00354 2.65894 R19 2.05462 0.00058 0.00000 0.00190 0.00190 2.05651 R20 2.62400 0.00582 0.00000 -0.00462 -0.00475 2.61925 R21 2.05813 -0.00011 0.00000 -0.00018 -0.00018 2.05794 R22 2.85701 0.00125 0.00000 0.00514 0.00519 2.86220 R23 2.07895 -0.00230 0.00000 -0.00849 -0.00849 2.07046 R24 2.08332 -0.00214 0.00000 -0.00678 -0.00678 2.07653 R25 2.93269 0.00134 0.00000 0.01208 0.01200 2.94469 R26 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07046 R27 2.08329 -0.00215 0.00000 -0.00676 -0.00676 2.07653 A1 1.96642 -0.00222 0.00000 -0.04343 -0.04340 1.92303 A2 1.90537 -0.00011 0.00000 0.01093 0.01098 1.91635 A3 1.90548 -0.00011 0.00000 0.01086 0.01091 1.91639 A4 1.90579 0.00048 0.00000 0.01025 0.01017 1.91596 A5 1.90587 0.00048 0.00000 0.01020 0.01012 1.91599 A6 1.87259 0.00167 0.00000 0.00331 0.00297 1.87555 A7 2.26364 -0.00236 0.00000 -0.03643 -0.03625 2.22739 A8 1.90410 -0.00097 0.00000 -0.00050 -0.00073 1.90337 A9 1.87277 -0.00033 0.00000 -0.00681 -0.00679 1.86598 A10 1.97429 0.00162 0.00000 0.02180 0.02134 1.99563 A11 1.53813 0.00144 0.00000 0.00772 0.00721 1.54533 A12 1.81088 0.00235 0.00000 0.03130 0.03121 1.84209 A13 2.26440 -0.00236 0.00000 -0.03693 -0.03674 2.22766 A14 1.90449 -0.00096 0.00000 -0.00076 -0.00101 1.90348 A15 1.87181 -0.00034 0.00000 -0.00629 -0.00627 1.86554 A16 1.97486 0.00162 0.00000 0.02151 0.02100 1.99586 A17 1.53653 0.00145 0.00000 0.00877 0.00828 1.54481 A18 1.81048 0.00235 0.00000 0.03166 0.03159 1.84207 A19 1.81093 -0.00015 0.00000 -0.00294 -0.00293 1.80799 A20 1.81088 -0.00015 0.00000 -0.00278 -0.00277 1.80810 A21 1.06640 -0.00019 0.00000 -0.00786 -0.00795 1.05846 A22 1.86999 0.00008 0.00000 -0.00299 -0.00314 1.86685 A23 1.87006 0.00009 0.00000 -0.00303 -0.00319 1.86687 A24 1.71574 0.00020 0.00000 0.01653 0.01675 1.73249 A25 1.70087 0.00292 0.00000 0.02217 0.02204 1.72292 A26 1.66408 -0.00131 0.00000 -0.02589 -0.02585 1.63824 A27 2.09353 -0.00069 0.00000 -0.01164 -0.01206 2.08147 A28 2.01363 0.00020 0.00000 0.00488 0.00499 2.01862 A29 2.09840 -0.00030 0.00000 0.00116 0.00139 2.09979 A30 2.10607 -0.00008 0.00000 -0.00665 -0.00687 2.09920 A31 2.06394 -0.00015 0.00000 0.00359 0.00346 2.06740 A32 2.09464 0.00001 0.00000 -0.00357 -0.00384 2.09080 A33 2.09455 0.00001 0.00000 -0.00348 -0.00375 2.09080 A34 2.06421 -0.00014 0.00000 0.00344 0.00332 2.06752 A35 2.10597 -0.00008 0.00000 -0.00660 -0.00683 2.09914 A36 1.69946 0.00293 0.00000 0.02292 0.02279 1.72225 A37 1.71633 0.00018 0.00000 0.01657 0.01680 1.73313 A38 1.66268 -0.00130 0.00000 -0.02528 -0.02525 1.63743 A39 2.09378 -0.00069 0.00000 -0.01184 -0.01228 2.08150 A40 2.09894 -0.00030 0.00000 0.00090 0.00114 2.10008 A41 2.01378 0.00020 0.00000 0.00478 0.00489 2.01867 A42 1.92200 -0.00001 0.00000 -0.00744 -0.00719 1.91481 A43 1.87867 0.00009 0.00000 -0.00030 -0.00034 1.87833 A44 1.96751 -0.00039 0.00000 -0.00011 -0.00029 1.96722 A45 1.84410 -0.00013 0.00000 -0.00041 -0.00047 1.84363 A46 1.93731 0.00030 0.00000 0.01019 0.01005 1.94736 A47 1.90915 0.00015 0.00000 -0.00226 -0.00209 1.90706 A48 2.15157 0.00000 0.00000 0.00532 0.00514 2.15671 A49 1.96748 -0.00039 0.00000 -0.00005 -0.00024 1.96724 A50 1.92214 -0.00001 0.00000 -0.00743 -0.00717 1.91497 A51 1.87848 0.00009 0.00000 -0.00031 -0.00035 1.87813 A52 1.93724 0.00030 0.00000 0.01019 0.01005 1.94729 A53 1.90920 0.00015 0.00000 -0.00230 -0.00213 1.90707 A54 1.84420 -0.00013 0.00000 -0.00044 -0.00050 1.84370 A55 2.15093 0.00001 0.00000 0.00536 0.00517 2.15610 D1 -2.59099 -0.00012 0.00000 -0.00453 -0.00456 -2.59555 D2 2.59075 0.00012 0.00000 0.00452 0.00455 2.59530 D3 -0.47055 -0.00106 0.00000 -0.01264 -0.01268 -0.48323 D4 -1.57200 -0.00082 0.00000 -0.00360 -0.00357 -1.57556 D5 1.57157 0.00082 0.00000 0.00370 0.00367 1.57524 D6 0.47012 0.00106 0.00000 0.01274 0.01279 0.48290 D7 1.98601 -0.00028 0.00000 -0.02257 -0.02259 1.96342 D8 -2.14037 -0.00279 0.00000 -0.06276 -0.06282 -2.20319 D9 -0.07683 -0.00103 0.00000 -0.04323 -0.04340 -0.12024 D10 -1.98565 0.00028 0.00000 0.02228 0.02230 -1.96335 D11 2.14061 0.00279 0.00000 0.06254 0.06261 2.20321 D12 0.07712 0.00103 0.00000 0.04299 0.04316 0.12028 D13 -0.00300 0.00000 0.00000 0.00194 0.00192 -0.00108 D14 2.54576 -0.00263 0.00000 -0.01933 -0.01920 2.52656 D15 -1.78686 -0.00052 0.00000 0.01388 0.01384 -1.77303 D16 -2.54828 0.00264 0.00000 0.02086 0.02071 -2.52756 D17 0.00049 0.00000 0.00000 -0.00041 -0.00041 0.00008 D18 1.95104 0.00211 0.00000 0.03281 0.03263 1.98367 D19 1.78359 0.00053 0.00000 -0.01180 -0.01177 1.77183 D20 -1.95083 -0.00211 0.00000 -0.03307 -0.03289 -1.98372 D21 -0.00027 0.00000 0.00000 0.00014 0.00015 -0.00012 D22 -0.04865 -0.00057 0.00000 -0.02655 -0.02657 -0.07522 D23 -2.70113 0.00290 0.00000 0.00934 0.00983 -2.69130 D24 1.94326 -0.00020 0.00000 -0.01922 -0.01915 1.92411 D25 -3.12654 0.00097 0.00000 0.01411 0.01377 -3.11277 D26 -0.99958 0.00104 0.00000 0.01166 0.01151 -0.98806 D27 1.12066 0.00101 0.00000 0.01160 0.01136 1.13202 D28 -0.83603 -0.00108 0.00000 -0.02354 -0.02378 -0.85980 D29 1.29094 -0.00101 0.00000 -0.02599 -0.02604 1.26490 D30 -2.87201 -0.00105 0.00000 -0.02605 -0.02619 -2.89820 D31 1.14241 0.00112 0.00000 0.00309 0.00299 1.14539 D32 -3.01381 0.00119 0.00000 0.00065 0.00073 -3.01308 D33 -0.89357 0.00115 0.00000 0.00059 0.00057 -0.89300 D34 0.04788 0.00057 0.00000 0.02720 0.02722 0.07510 D35 2.70329 -0.00290 0.00000 -0.01057 -0.01111 2.69218 D36 -1.94291 0.00021 0.00000 0.01922 0.01914 -1.92376 D37 0.99992 -0.00105 0.00000 -0.01190 -0.01176 0.98815 D38 3.12692 -0.00098 0.00000 -0.01438 -0.01404 3.11288 D39 -1.12031 -0.00102 0.00000 -0.01186 -0.01162 -1.13194 D40 -1.29058 0.00100 0.00000 0.02573 0.02577 -1.26481 D41 0.83642 0.00107 0.00000 0.02325 0.02349 0.85992 D42 2.87237 0.00104 0.00000 0.02577 0.02591 2.89829 D43 3.01401 -0.00119 0.00000 -0.00083 -0.00092 3.01309 D44 -1.14218 -0.00112 0.00000 -0.00331 -0.00320 -1.14537 D45 0.89377 -0.00116 0.00000 -0.00079 -0.00078 0.89300 D46 -1.23122 -0.00048 0.00000 -0.02867 -0.02867 -1.25989 D47 0.48455 -0.00060 0.00000 -0.03166 -0.03164 0.45291 D48 1.23038 0.00047 0.00000 0.02868 0.02868 1.25907 D49 -0.48547 0.00060 0.00000 0.03194 0.03193 -0.45354 D50 -1.78703 -0.00027 0.00000 0.02842 0.02841 -1.75862 D51 1.14889 -0.00145 0.00000 -0.00827 -0.00838 1.14051 D52 0.02973 0.00160 0.00000 0.05869 0.05852 0.08825 D53 2.96566 0.00042 0.00000 0.02200 0.02172 2.98738 D54 2.73933 -0.00045 0.00000 0.04507 0.04505 2.78437 D55 -0.60793 -0.00163 0.00000 0.00838 0.00825 -0.59968 D56 -1.20013 -0.00110 0.00000 -0.01959 -0.01938 -1.21950 D57 0.97388 -0.00100 0.00000 -0.01194 -0.01186 0.96201 D58 2.97617 -0.00111 0.00000 -0.01649 -0.01634 2.95983 D59 -2.97731 -0.00070 0.00000 -0.02607 -0.02605 -3.00336 D60 -0.80331 -0.00060 0.00000 -0.01842 -0.01854 -0.82185 D61 1.19899 -0.00071 0.00000 -0.02296 -0.02302 1.17597 D62 0.57744 0.00147 0.00000 -0.00915 -0.00904 0.56840 D63 2.75144 0.00157 0.00000 -0.00150 -0.00152 2.74992 D64 -1.52945 0.00146 0.00000 -0.00605 -0.00600 -1.53545 D65 -2.93720 0.00118 0.00000 0.03657 0.03673 -2.90046 D66 0.00053 0.00000 0.00000 -0.00039 -0.00038 0.00015 D67 0.00012 0.00000 0.00000 -0.00026 -0.00025 -0.00013 D68 2.93785 -0.00118 0.00000 -0.03721 -0.03737 2.90048 D69 -1.14797 0.00143 0.00000 0.00794 0.00806 -1.13991 D70 -2.96461 -0.00043 0.00000 -0.02281 -0.02252 -2.98713 D71 0.60646 0.00163 0.00000 -0.00758 -0.00746 0.59899 D72 1.78837 0.00026 0.00000 -0.02888 -0.02886 1.75951 D73 -0.02827 -0.00160 0.00000 -0.05962 -0.05944 -0.08771 D74 -2.74038 0.00046 0.00000 -0.04440 -0.04438 -2.78477 D75 -0.97386 0.00101 0.00000 0.01231 0.01222 -0.96164 D76 -2.97607 0.00112 0.00000 0.01682 0.01667 -2.95940 D77 1.20014 0.00111 0.00000 0.01991 0.01969 1.21983 D78 -2.74902 -0.00157 0.00000 0.00067 0.00069 -2.74833 D79 1.53197 -0.00147 0.00000 0.00518 0.00513 1.53710 D80 -0.57501 -0.00147 0.00000 0.00827 0.00815 -0.56686 D81 0.80331 0.00060 0.00000 0.01911 0.01923 0.82254 D82 -1.19889 0.00071 0.00000 0.02362 0.02368 -1.17522 D83 2.97732 0.00070 0.00000 0.02671 0.02670 3.00401 D84 1.74779 0.00017 0.00000 0.02724 0.02728 1.77506 D85 -2.51137 0.00020 0.00000 0.02301 0.02313 -2.48824 D86 -0.44349 0.00046 0.00000 0.02545 0.02568 -0.41781 D87 -0.00138 0.00000 0.00000 0.00046 0.00046 -0.00092 D88 -2.16708 0.00007 0.00000 0.00247 0.00238 -2.16470 D89 2.08785 -0.00003 0.00000 -0.00153 -0.00158 2.08627 D90 2.16422 -0.00007 0.00000 -0.00162 -0.00152 2.16269 D91 -0.00149 0.00000 0.00000 0.00039 0.00040 -0.00109 D92 -2.02974 -0.00011 0.00000 -0.00361 -0.00356 -2.03331 D93 -2.09083 0.00004 0.00000 0.00245 0.00250 -2.08833 D94 2.02665 0.00011 0.00000 0.00446 0.00442 2.03107 D95 -0.00160 0.00000 0.00000 0.00046 0.00046 -0.00114 D96 -1.74568 -0.00018 0.00000 -0.02797 -0.02801 -1.77369 D97 0.44561 -0.00046 0.00000 -0.02610 -0.02633 0.41928 D98 2.51357 -0.00020 0.00000 -0.02373 -0.02385 2.48973 Item Value Threshold Converged? Maximum Force 0.005815 0.000450 NO RMS Force 0.001417 0.000300 NO Maximum Displacement 0.119246 0.001800 NO RMS Displacement 0.027607 0.001200 NO Predicted change in Energy=-1.633916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415329 -0.001773 0.341973 2 6 0 0.731721 0.694891 -1.001785 3 6 0 0.731173 -0.692847 -1.003909 4 1 0 2.263821 -0.003379 1.429233 5 1 0 0.456116 1.353637 -1.807982 6 1 0 0.454240 -1.349127 -1.811648 7 1 0 3.488892 -0.001929 0.108913 8 8 0 1.797108 -1.149164 -0.233057 9 8 0 1.798168 1.147882 -0.229552 10 6 0 -1.168584 1.364279 0.116439 11 1 0 -1.059018 2.443290 0.018004 12 6 0 -2.110877 0.705587 -0.657776 13 1 0 -2.675838 1.247666 -1.413602 14 6 0 -2.112119 -0.701460 -0.659344 15 1 0 -2.678137 -1.240854 -1.416304 16 6 0 -1.171188 -1.363675 0.113472 17 1 0 -1.063429 -2.442625 0.012415 18 6 0 -0.721544 -0.780727 1.437115 19 1 0 0.261454 -1.184460 1.703839 20 1 0 -1.410964 -1.143922 2.211886 21 6 0 -0.720748 0.777537 1.439053 22 1 0 0.262397 1.179525 1.707859 23 1 0 -1.410677 1.139517 2.213933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263970 0.000000 3 C 2.263927 1.387739 0.000000 4 H 1.097766 2.957153 2.957119 0.000000 5 H 3.209043 1.076968 2.215917 3.948272 0.000000 6 H 3.209255 2.216051 1.076958 3.948282 2.702767 7 H 1.098570 3.053064 3.052991 1.801124 3.835333 8 O 1.424558 2.264184 1.392356 2.072161 3.246947 9 O 1.424513 1.392426 2.264153 2.072150 2.082037 10 C 3.842056 2.304271 3.015961 3.921138 2.518563 11 H 4.260795 2.702520 3.752925 4.361080 2.610977 12 C 4.688966 2.863359 3.186326 4.898594 2.886589 13 H 5.528393 3.476581 3.942229 5.834986 3.158465 14 C 4.689348 3.186611 2.864107 4.898808 3.484053 15 H 5.529038 3.942851 3.477611 5.835356 4.087584 16 C 3.843188 3.017044 2.305977 3.921851 3.704577 17 H 4.262409 3.754354 2.704669 4.362097 4.475988 18 C 3.412636 3.199634 2.841956 3.084921 4.058701 19 H 2.809378 3.327688 2.791813 2.340905 4.337363 20 H 4.409263 4.277851 3.890188 3.926504 5.087547 21 C 3.412608 2.841511 3.199714 3.085058 3.501448 22 H 2.810023 2.792365 3.328545 2.341494 3.525476 23 H 4.409660 3.889525 4.277802 3.927328 4.439208 6 7 8 9 10 6 H 0.000000 7 H 3.835702 0.000000 8 O 2.082121 2.072493 0.000000 9 O 3.247187 2.072481 2.297049 0.000000 10 C 3.703194 4.853727 3.903187 2.994687 0.000000 11 H 4.474372 5.164383 4.596326 3.146883 1.089017 12 C 3.483259 5.696123 4.346589 3.957226 1.386074 13 H 4.086461 6.471742 5.210156 4.629110 2.150916 14 C 2.886776 5.696569 3.957804 4.346853 2.399870 15 H 3.159084 6.472517 4.629935 5.210734 3.378575 16 C 2.519586 4.854969 2.996143 3.904185 2.727957 17 H 2.612712 5.166231 3.148963 4.597720 3.809776 18 C 3.501430 4.483127 3.044475 3.584168 2.558335 19 H 3.524618 3.789265 2.472052 3.396956 3.325796 20 H 4.439586 5.453003 4.033547 4.638051 3.277304 21 C 4.058368 4.483070 3.584372 3.044066 1.514639 22 H 4.337950 3.789820 3.397835 2.472480 2.148128 23 H 5.086902 5.453420 4.638503 4.033284 2.123349 11 12 13 14 15 11 H 0.000000 12 C 2.140724 0.000000 13 H 2.468424 1.088258 0.000000 14 C 3.384859 1.407048 2.164666 0.000000 15 H 4.272201 2.164666 2.488523 1.088260 0.000000 16 C 3.809813 2.399934 3.378614 1.386047 2.150859 17 H 4.885920 3.384899 4.272194 2.140716 2.468355 18 C 3.538650 2.920264 4.007522 2.516967 3.490268 19 H 4.212630 3.844146 4.925583 3.384047 4.287152 20 H 4.219606 3.485043 4.523690 2.988537 3.844332 21 C 2.215522 2.516809 3.490135 2.920036 4.007285 22 H 2.489749 3.384269 4.287352 3.844487 4.925989 23 H 2.577905 2.987523 3.843351 3.483811 4.522305 16 17 18 19 20 16 C 0.000000 17 H 1.089017 0.000000 18 C 1.514609 2.215528 0.000000 19 H 2.147987 2.489821 1.095641 0.000000 20 H 2.123470 2.577806 1.098854 1.748353 0.000000 21 C 2.558290 3.538667 1.558265 2.210037 2.183042 22 H 3.326425 4.213350 2.209984 2.363989 2.907333 23 H 3.276471 4.218887 2.183045 2.908107 2.283440 21 22 23 21 C 0.000000 22 H 1.095639 0.000000 23 H 1.098850 1.748396 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394238 -0.000564 0.407449 2 6 0 0.747714 0.694459 -0.982321 3 6 0 0.747734 -0.693280 -0.983426 4 1 0 2.213083 -0.001430 1.490164 5 1 0 0.493994 1.352506 -1.796238 6 1 0 0.493213 -1.350261 -1.797940 7 1 0 3.473768 -0.000475 0.203805 8 8 0 1.792379 -1.148617 -0.183401 9 8 0 1.792498 1.148432 -0.181580 10 6 0 -1.182678 1.363931 0.083071 11 1 0 -1.070861 2.442912 -0.013138 12 6 0 -2.103226 0.704305 -0.716107 13 1 0 -2.647527 1.245610 -1.487489 14 6 0 -2.103907 -0.702743 -0.716660 15 1 0 -2.648836 -1.242912 -1.488399 16 6 0 -1.184197 -1.364025 0.082066 17 1 0 -1.073321 -2.443007 -0.015205 18 6 0 -0.771097 -0.779930 1.417065 19 1 0 0.204396 -1.183086 1.710845 20 1 0 -1.481292 -1.142823 2.172983 21 6 0 -0.770927 0.778335 1.417862 22 1 0 0.204359 1.180902 1.713127 23 1 0 -1.481901 1.140617 2.173335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097900 1.0248738 0.9594468 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 652.1277644484 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: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of exo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000296 0.005306 -0.000104 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) = -500.488544541 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132549 -0.000001900 -0.000642761 2 6 -0.000547522 0.001382812 0.001118561 3 6 -0.000540779 -0.001393909 0.001118917 4 1 0.000258074 -0.000001207 0.000351711 5 1 0.000288568 -0.000361261 -0.000563009 6 1 0.000294535 0.000360969 -0.000554432 7 1 0.000050706 -0.000001639 0.000219162 8 8 0.001359676 0.000039864 -0.000358864 9 8 0.001369260 -0.000039425 -0.000362843 10 6 0.001007754 0.000072914 -0.000512315 11 1 -0.000308938 0.000084168 0.000338630 12 6 -0.001336845 -0.000254367 -0.000013738 13 1 -0.000002385 -0.000009069 -0.000052755 14 6 -0.001316252 0.000252253 0.000005557 15 1 -0.000000800 0.000008949 -0.000054285 16 6 0.000998481 -0.000052584 -0.000523526 17 1 -0.000299813 -0.000082287 0.000330966 18 6 -0.000475432 0.000036083 0.000446879 19 1 -0.000232365 -0.000221977 -0.000413625 20 1 0.000003999 0.000010756 0.000041370 21 6 -0.000475224 -0.000042020 0.000457815 22 1 -0.000235605 0.000225689 -0.000421381 23 1 0.000008358 -0.000012812 0.000043967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393909 RMS 0.000548064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001027616 RMS 0.000250658 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 0.00053 0.00057 0.00208 0.00369 Eigenvalues --- 0.00737 0.01368 0.01421 0.01493 0.01527 Eigenvalues --- 0.01783 0.01977 0.02291 0.02354 0.02510 Eigenvalues --- 0.02904 0.03109 0.03311 0.03321 0.03728 Eigenvalues --- 0.04129 0.04286 0.04729 0.05038 0.05276 Eigenvalues --- 0.05293 0.05448 0.05475 0.06222 0.06462 Eigenvalues --- 0.08235 0.08348 0.08870 0.09356 0.11188 Eigenvalues --- 0.11770 0.12153 0.12715 0.15487 0.16231 Eigenvalues --- 0.16913 0.18889 0.23045 0.23905 0.25522 Eigenvalues --- 0.26041 0.27577 0.28251 0.29816 0.30385 Eigenvalues --- 0.30983 0.32068 0.33291 0.33976 0.35153 Eigenvalues --- 0.35184 0.36041 0.36145 0.38804 0.38932 Eigenvalues --- 0.40714 0.40990 0.43210 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D23 1 0.55842 0.55781 -0.18003 0.17996 -0.14545 D35 R5 D19 D15 D71 1 0.14540 -0.13252 -0.11203 0.11185 -0.10529 RFO step: Lambda0=3.232957200D-06 Lambda=-2.28034953D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00868895 RMS(Int)= 0.00007973 Iteration 2 RMS(Cart)= 0.00007157 RMS(Int)= 0.00004528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07448 0.00027 0.00000 0.00179 0.00182 2.07630 R2 2.07600 0.00000 0.00000 -0.00090 -0.00090 2.07510 R3 2.69202 -0.00013 0.00000 0.00075 0.00071 2.69274 R4 2.69194 -0.00013 0.00000 0.00089 0.00086 2.69280 R5 2.62245 0.00090 0.00000 0.00197 0.00205 2.62450 R6 2.03517 0.00013 0.00000 0.00055 0.00055 2.03572 R7 2.63130 0.00054 0.00000 0.00088 0.00095 2.63225 R8 4.35444 0.00065 0.00000 0.02583 0.02585 4.38029 R9 2.03516 0.00012 0.00000 0.00062 0.00062 2.03577 R10 2.63117 0.00053 0.00000 0.00122 0.00128 2.63246 R11 4.35766 0.00064 0.00000 0.02151 0.02154 4.37920 R12 4.42367 0.00052 0.00000 -0.00054 -0.00056 4.42311 R13 4.42478 0.00052 0.00000 -0.00168 -0.00169 4.42309 R14 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R15 2.61930 0.00103 0.00000 0.00037 0.00037 2.61967 R16 2.86225 0.00009 0.00000 0.00067 0.00064 2.86289 R17 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R18 2.65894 -0.00008 0.00000 0.00191 0.00191 2.66084 R19 2.05651 0.00003 0.00000 0.00009 0.00009 2.05661 R20 2.61925 0.00101 0.00000 0.00053 0.00053 2.61978 R21 2.05794 0.00002 0.00000 0.00011 0.00011 2.05805 R22 2.86220 0.00009 0.00000 0.00081 0.00078 2.86298 R23 2.07046 0.00016 0.00000 -0.00021 -0.00026 2.07020 R24 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R25 2.94469 -0.00003 0.00000 0.00035 0.00031 2.94500 R26 2.07046 0.00016 0.00000 -0.00018 -0.00023 2.07022 R27 2.07653 0.00002 0.00000 0.00014 0.00014 2.07666 A1 1.92303 0.00018 0.00000 -0.00308 -0.00315 1.91988 A2 1.91635 -0.00023 0.00000 0.00269 0.00281 1.91916 A3 1.91639 -0.00023 0.00000 0.00260 0.00271 1.91910 A4 1.91596 -0.00005 0.00000 -0.00018 -0.00014 1.91581 A5 1.91599 -0.00005 0.00000 -0.00027 -0.00024 1.91576 A6 1.87555 0.00038 0.00000 -0.00169 -0.00194 1.87362 A7 2.22739 -0.00024 0.00000 -0.00773 -0.00773 2.21966 A8 1.90337 -0.00017 0.00000 -0.00065 -0.00076 1.90261 A9 1.86598 -0.00010 0.00000 -0.00184 -0.00184 1.86414 A10 1.99563 0.00010 0.00000 -0.00060 -0.00065 1.99498 A11 1.54533 0.00016 0.00000 -0.00064 -0.00068 1.54465 A12 1.84209 0.00054 0.00000 0.01960 0.01963 1.86172 A13 2.22766 -0.00024 0.00000 -0.00831 -0.00831 2.21934 A14 1.90348 -0.00017 0.00000 -0.00096 -0.00109 1.90239 A15 1.86554 -0.00011 0.00000 -0.00106 -0.00107 1.86447 A16 1.99586 0.00010 0.00000 -0.00100 -0.00108 1.99478 A17 1.54481 0.00016 0.00000 0.00055 0.00052 1.54533 A18 1.84207 0.00054 0.00000 0.01978 0.01982 1.86189 A19 1.80799 0.00013 0.00000 0.01470 0.01465 1.82265 A20 1.80810 0.00013 0.00000 0.01454 0.01449 1.82260 A21 1.05846 -0.00018 0.00000 0.00291 0.00290 1.06136 A22 1.86685 -0.00004 0.00000 -0.00114 -0.00136 1.86548 A23 1.86687 -0.00004 0.00000 -0.00120 -0.00143 1.86544 A24 1.73249 0.00002 0.00000 0.00661 0.00660 1.73910 A25 1.72292 0.00058 0.00000 0.00391 0.00392 1.72684 A26 1.63824 -0.00026 0.00000 -0.00419 -0.00420 1.63403 A27 2.08147 -0.00005 0.00000 -0.00064 -0.00067 2.08080 A28 2.01862 0.00000 0.00000 -0.00177 -0.00176 2.01686 A29 2.09979 -0.00012 0.00000 -0.00037 -0.00037 2.09942 A30 2.09920 0.00008 0.00000 0.00003 0.00003 2.09923 A31 2.06740 -0.00011 0.00000 0.00040 0.00040 2.06780 A32 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09015 A33 2.09080 0.00001 0.00000 -0.00063 -0.00063 2.09017 A34 2.06752 -0.00010 0.00000 0.00016 0.00015 2.06768 A35 2.09914 0.00007 0.00000 0.00014 0.00014 2.09929 A36 1.72225 0.00058 0.00000 0.00483 0.00485 1.72710 A37 1.73313 0.00002 0.00000 0.00631 0.00631 1.73944 A38 1.63743 -0.00025 0.00000 -0.00319 -0.00320 1.63423 A39 2.08150 -0.00005 0.00000 -0.00073 -0.00077 2.08072 A40 2.10008 -0.00011 0.00000 -0.00081 -0.00082 2.09926 A41 2.01867 0.00000 0.00000 -0.00193 -0.00193 2.01674 A42 1.91481 0.00000 0.00000 -0.00494 -0.00497 1.90984 A43 1.87833 -0.00003 0.00000 0.00150 0.00151 1.87984 A44 1.96722 0.00007 0.00000 0.00054 0.00055 1.96777 A45 1.84363 0.00003 0.00000 0.00033 0.00035 1.84397 A46 1.94736 -0.00006 0.00000 0.00250 0.00251 1.94987 A47 1.90706 0.00000 0.00000 0.00007 0.00006 1.90712 A48 2.15671 0.00021 0.00000 -0.00196 -0.00199 2.15473 A49 1.96724 0.00007 0.00000 0.00049 0.00050 1.96774 A50 1.91497 0.00000 0.00000 -0.00507 -0.00510 1.90987 A51 1.87813 -0.00003 0.00000 0.00174 0.00176 1.87989 A52 1.94729 -0.00006 0.00000 0.00258 0.00259 1.94988 A53 1.90707 0.00000 0.00000 0.00005 0.00004 1.90711 A54 1.84370 0.00003 0.00000 0.00021 0.00022 1.84392 A55 2.15610 0.00021 0.00000 -0.00130 -0.00134 2.15476 D1 -2.59555 -0.00007 0.00000 0.00371 0.00378 -2.59177 D2 2.59530 0.00007 0.00000 -0.00361 -0.00368 2.59162 D3 -0.48323 -0.00017 0.00000 0.00324 0.00339 -0.47984 D4 -1.57556 -0.00002 0.00000 -0.00408 -0.00407 -1.57964 D5 1.57524 0.00002 0.00000 0.00434 0.00434 1.57959 D6 0.48290 0.00017 0.00000 -0.00298 -0.00312 0.47979 D7 1.96342 -0.00043 0.00000 -0.03566 -0.03562 1.92780 D8 -2.20319 -0.00039 0.00000 -0.03788 -0.03782 -2.24101 D9 -0.12024 -0.00026 0.00000 -0.03930 -0.03933 -0.15956 D10 -1.96335 0.00043 0.00000 0.03539 0.03535 -1.92800 D11 2.20321 0.00039 0.00000 0.03772 0.03767 2.24088 D12 0.12028 0.00026 0.00000 0.03909 0.03911 0.15939 D13 -0.00108 0.00000 0.00000 0.00210 0.00210 0.00102 D14 2.52656 -0.00051 0.00000 -0.01586 -0.01586 2.51071 D15 -1.77303 -0.00001 0.00000 0.00614 0.00616 -1.76687 D16 -2.52756 0.00051 0.00000 0.01760 0.01760 -2.50996 D17 0.00008 0.00000 0.00000 -0.00035 -0.00035 -0.00028 D18 1.98367 0.00050 0.00000 0.02165 0.02166 2.00533 D19 1.77183 0.00001 0.00000 -0.00394 -0.00395 1.76788 D20 -1.98372 -0.00049 0.00000 -0.02189 -0.02190 -2.00562 D21 -0.00012 0.00000 0.00000 0.00011 0.00011 -0.00001 D22 -0.07522 -0.00014 0.00000 -0.02421 -0.02422 -0.09944 D23 -2.69130 0.00041 0.00000 -0.00819 -0.00815 -2.69945 D24 1.92411 -0.00006 0.00000 -0.01670 -0.01664 1.90747 D25 -3.11277 -0.00001 0.00000 -0.00056 -0.00058 -3.11335 D26 -0.98806 0.00011 0.00000 0.00175 0.00175 -0.98631 D27 1.13202 0.00004 0.00000 0.00112 0.00111 1.13313 D28 -0.85980 -0.00023 0.00000 -0.00943 -0.00946 -0.86926 D29 1.26490 -0.00011 0.00000 -0.00712 -0.00712 1.25778 D30 -2.89820 -0.00018 0.00000 -0.00775 -0.00777 -2.90596 D31 1.14539 -0.00002 0.00000 -0.00826 -0.00827 1.13713 D32 -3.01308 0.00010 0.00000 -0.00595 -0.00594 -3.01902 D33 -0.89300 0.00003 0.00000 -0.00658 -0.00658 -0.89958 D34 0.07510 0.00013 0.00000 0.02477 0.02478 0.09988 D35 2.69218 -0.00041 0.00000 0.00659 0.00655 2.69873 D36 -1.92376 0.00006 0.00000 0.01642 0.01637 -1.90740 D37 0.98815 -0.00012 0.00000 -0.00182 -0.00182 0.98633 D38 3.11288 0.00001 0.00000 0.00057 0.00058 3.11346 D39 -1.13194 -0.00004 0.00000 -0.00111 -0.00111 -1.13304 D40 -1.26481 0.00010 0.00000 0.00707 0.00707 -1.25774 D41 0.85992 0.00023 0.00000 0.00945 0.00948 0.86940 D42 2.89829 0.00017 0.00000 0.00777 0.00779 2.90608 D43 3.01309 -0.00010 0.00000 0.00596 0.00595 3.01903 D44 -1.14537 0.00002 0.00000 0.00835 0.00835 -1.13702 D45 0.89300 -0.00003 0.00000 0.00667 0.00666 0.89966 D46 -1.25989 -0.00019 0.00000 -0.01614 -0.01616 -1.27605 D47 0.45291 -0.00014 0.00000 -0.00666 -0.00663 0.44627 D48 1.25907 0.00019 0.00000 0.01718 0.01720 1.27626 D49 -0.45354 0.00014 0.00000 0.00743 0.00740 -0.44614 D50 -1.75862 -0.00012 0.00000 -0.00039 -0.00039 -1.75902 D51 1.14051 -0.00022 0.00000 -0.00149 -0.00149 1.13902 D52 0.08825 0.00025 0.00000 0.00972 0.00972 0.09796 D53 2.98738 0.00015 0.00000 0.00862 0.00862 2.99600 D54 2.78437 -0.00015 0.00000 0.00225 0.00226 2.78663 D55 -0.59968 -0.00025 0.00000 0.00116 0.00116 -0.59852 D56 -1.21950 -0.00022 0.00000 -0.00343 -0.00344 -1.22294 D57 0.96201 -0.00025 0.00000 -0.00356 -0.00358 0.95843 D58 2.95983 -0.00023 0.00000 -0.00497 -0.00498 2.95485 D59 -3.00336 -0.00011 0.00000 -0.00843 -0.00843 -3.01179 D60 -0.82185 -0.00015 0.00000 -0.00856 -0.00857 -0.83042 D61 1.17597 -0.00013 0.00000 -0.00997 -0.00997 1.16600 D62 0.56840 0.00029 0.00000 -0.00148 -0.00149 0.56692 D63 2.74992 0.00025 0.00000 -0.00161 -0.00162 2.74830 D64 -1.53545 0.00027 0.00000 -0.00303 -0.00303 -1.53848 D65 -2.90046 0.00009 0.00000 0.00105 0.00105 -2.89941 D66 0.00015 0.00000 0.00000 -0.00045 -0.00044 -0.00030 D67 -0.00013 0.00000 0.00000 0.00006 0.00006 -0.00007 D68 2.90048 -0.00009 0.00000 -0.00144 -0.00144 2.89904 D69 -1.13991 0.00022 0.00000 0.00106 0.00107 -1.13884 D70 -2.98713 -0.00015 0.00000 -0.00924 -0.00923 -2.99636 D71 0.59899 0.00025 0.00000 0.00006 0.00006 0.59905 D72 1.75951 0.00012 0.00000 -0.00056 -0.00055 1.75896 D73 -0.08771 -0.00025 0.00000 -0.01085 -0.01085 -0.09856 D74 -2.78477 0.00015 0.00000 -0.00155 -0.00156 -2.78633 D75 -0.96164 0.00025 0.00000 0.00312 0.00314 -0.95850 D76 -2.95940 0.00024 0.00000 0.00445 0.00446 -2.95494 D77 1.21983 0.00022 0.00000 0.00302 0.00303 1.22286 D78 -2.74833 -0.00026 0.00000 -0.00044 -0.00043 -2.74876 D79 1.53710 -0.00027 0.00000 0.00089 0.00089 1.53799 D80 -0.56686 -0.00029 0.00000 -0.00054 -0.00054 -0.56740 D81 0.82254 0.00014 0.00000 0.00826 0.00826 0.83081 D82 -1.17522 0.00013 0.00000 0.00959 0.00959 -1.16563 D83 3.00401 0.00011 0.00000 0.00816 0.00816 3.01217 D84 1.77506 0.00016 0.00000 0.00432 0.00428 1.77935 D85 -2.48824 0.00013 0.00000 0.00386 0.00383 -2.48441 D86 -0.41781 0.00011 0.00000 0.00548 0.00546 -0.41236 D87 -0.00092 0.00000 0.00000 0.00114 0.00114 0.00022 D88 -2.16470 0.00000 0.00000 0.00548 0.00551 -2.15919 D89 2.08627 0.00000 0.00000 0.00368 0.00370 2.08997 D90 2.16269 0.00000 0.00000 -0.00306 -0.00309 2.15960 D91 -0.00109 0.00000 0.00000 0.00128 0.00128 0.00019 D92 -2.03331 0.00000 0.00000 -0.00052 -0.00053 -2.03384 D93 -2.08833 0.00000 0.00000 -0.00114 -0.00116 -2.08948 D94 2.03107 0.00000 0.00000 0.00321 0.00322 2.03429 D95 -0.00114 0.00000 0.00000 0.00140 0.00140 0.00026 D96 -1.77369 -0.00016 0.00000 -0.00598 -0.00595 -1.77964 D97 0.41928 -0.00012 0.00000 -0.00725 -0.00722 0.41206 D98 2.48973 -0.00014 0.00000 -0.00568 -0.00566 2.48407 Item Value Threshold Converged? Maximum Force 0.001028 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.044091 0.001800 NO RMS Displacement 0.008675 0.001200 NO Predicted change in Energy=-1.143778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.426991 -0.001987 0.339036 2 6 0 0.740523 0.695174 -1.000137 3 6 0 0.739482 -0.693650 -1.001839 4 1 0 2.256735 -0.003276 1.424492 5 1 0 0.461427 1.347344 -1.810855 6 1 0 0.460165 -1.343156 -1.814654 7 1 0 3.504592 -0.002313 0.127879 8 8 0 1.820152 -1.148887 -0.249868 9 8 0 1.821500 1.147197 -0.246871 10 6 0 -1.175901 1.365478 0.118305 11 1 0 -1.073138 2.445673 0.025088 12 6 0 -2.118554 0.706092 -0.655233 13 1 0 -2.683736 1.247569 -1.411410 14 6 0 -2.119428 -0.701964 -0.657048 15 1 0 -2.685326 -1.240802 -1.414565 16 6 0 -1.177264 -1.364390 0.114591 17 1 0 -1.076063 -2.444514 0.018835 18 6 0 -0.726773 -0.780652 1.438072 19 1 0 0.256358 -1.186991 1.699730 20 1 0 -1.414015 -1.143923 2.214827 21 6 0 -0.725834 0.777775 1.440120 22 1 0 0.257846 1.182250 1.702660 23 1 0 -1.412442 1.139821 2.218018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263535 0.000000 3 C 2.263632 1.388825 0.000000 4 H 1.098729 2.943732 2.943766 0.000000 5 H 3.210321 1.077258 2.213024 3.938880 0.000000 6 H 3.210220 2.212877 1.077285 3.938910 2.690502 7 H 1.098095 3.065777 3.065949 1.799544 3.852417 8 O 1.424936 2.264743 1.393036 2.075215 3.242527 9 O 1.424967 1.392927 2.264831 2.075205 2.082283 10 C 3.859989 2.317952 3.027115 3.919515 2.530382 11 H 4.282581 2.721157 3.767694 4.363913 2.632851 12 C 4.706583 2.879826 3.201216 4.896081 2.898788 13 H 5.544815 3.492826 3.956577 5.832256 3.171997 14 C 4.706599 3.201410 2.879638 4.896098 3.491668 15 H 5.544868 3.956791 3.492711 5.832297 4.093605 16 C 3.859685 3.026933 2.317374 3.919288 3.707580 17 H 4.282505 3.767748 2.720938 4.363835 4.482168 18 C 3.429348 3.205601 2.847918 3.083151 4.061491 19 H 2.822653 3.326596 2.788417 2.340608 4.334641 20 H 4.424470 4.284892 3.897080 3.924297 5.092132 21 C 3.429390 2.848136 3.205528 3.083180 3.507540 22 H 2.822601 2.788427 3.326453 2.340599 3.523278 23 H 4.424425 3.897369 4.284842 3.924182 4.448176 6 7 8 9 10 6 H 0.000000 7 H 3.852250 0.000000 8 O 2.082272 2.072358 0.000000 9 O 3.242381 2.072345 2.296087 0.000000 10 C 3.708064 4.876266 3.928603 3.027443 0.000000 11 H 4.482286 5.192188 4.622509 3.184168 1.089069 12 C 3.491915 5.721440 4.372491 3.985644 1.386270 13 H 4.093724 6.498232 5.232321 4.654393 2.151162 14 C 2.899221 5.721471 3.985703 4.372477 2.401194 15 H 3.172486 6.498314 4.654492 5.232354 3.379460 16 C 2.530536 4.875983 3.027172 3.928270 2.729870 17 H 2.633376 5.192171 3.184166 4.622430 3.812598 18 C 3.507913 4.497430 3.077591 3.612386 2.559175 19 H 3.523751 3.798053 2.499567 3.418678 3.326765 20 H 4.448478 5.463637 4.066273 4.666663 3.278596 21 C 4.061834 4.497446 3.612497 3.077551 1.514975 22 H 4.334755 3.797958 3.418679 2.499382 2.144617 23 H 5.092570 5.463550 4.666723 4.066216 2.125009 11 12 13 14 15 11 H 0.000000 12 C 2.140531 0.000000 13 H 2.468401 1.088316 0.000000 14 C 3.386392 1.408058 2.165222 0.000000 15 H 4.273389 2.165228 2.488374 1.088310 0.000000 16 C 3.812536 2.401156 3.379418 1.386329 2.151242 17 H 4.890192 3.386366 4.273370 2.140540 2.468458 18 C 3.539162 2.920512 4.007859 2.516984 3.490731 19 H 4.215238 3.843153 4.924472 3.381422 4.284301 20 H 4.218573 3.486571 4.525596 2.990084 3.846830 21 C 2.214683 2.517005 3.490747 2.920591 4.007929 22 H 2.486363 3.381370 4.284227 3.843165 4.924483 23 H 2.574746 2.990365 3.847147 3.486833 4.525843 16 17 18 19 20 16 C 0.000000 17 H 1.089073 0.000000 18 C 1.515022 2.214649 0.000000 19 H 2.144623 2.486387 1.095501 0.000000 20 H 2.125005 2.574515 1.098915 1.748521 0.000000 21 C 2.559236 3.539189 1.558429 2.211878 2.183275 22 H 3.326692 4.215210 2.211893 2.369243 2.910072 23 H 3.278839 4.218651 2.183272 2.909909 2.283747 21 22 23 21 C 0.000000 22 H 1.095515 0.000000 23 H 1.098923 1.748501 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400287 0.000116 0.420205 2 6 0 0.758261 0.694215 -0.974630 3 6 0 0.758095 -0.694610 -0.974281 4 1 0 2.194505 0.000326 1.499491 5 1 0 0.505534 1.345005 -1.795048 6 1 0 0.505985 -1.345497 -1.794847 7 1 0 3.484238 0.000165 0.244522 8 8 0 1.813776 -1.148043 -0.186572 9 8 0 1.813671 1.148044 -0.186979 10 6 0 -1.194227 1.364950 0.079318 11 1 0 -1.089097 2.445071 -0.012099 12 6 0 -2.110600 0.703818 -0.723745 13 1 0 -2.650983 1.243813 -1.498872 14 6 0 -2.110584 -0.704240 -0.723474 15 1 0 -2.651002 -1.244561 -1.498342 16 6 0 -1.193857 -1.364920 0.079658 17 1 0 -1.088931 -2.445121 -0.011103 18 6 0 -0.787383 -0.778936 1.416331 19 1 0 0.186873 -1.184258 1.710718 20 1 0 -1.499528 -1.141495 2.170662 21 6 0 -0.787430 0.779493 1.416070 22 1 0 0.186866 1.184985 1.710138 23 1 0 -1.499408 1.142252 2.170474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093498 1.0139492 0.9497388 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 650.6372420068 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: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of exo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000390 0.002123 -0.000100 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665508 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 0.000091115 -0.000001825 -0.000609671 2 6 0.000255815 -0.000244183 0.000062538 3 6 0.000316532 0.000245505 0.000043478 4 1 -0.000198787 0.000000909 -0.000114292 5 1 -0.000042590 0.000005169 0.000038257 6 1 -0.000061101 -0.000007148 0.000054472 7 1 -0.000071709 -0.000002488 -0.000029070 8 8 0.000158112 0.000158242 0.000217736 9 8 0.000172128 -0.000161155 0.000212995 10 6 -0.000338359 -0.000038370 -0.000034842 11 1 0.000026207 -0.000004684 0.000018021 12 6 0.000023900 0.000062566 0.000005323 13 1 -0.000016869 0.000006579 0.000025734 14 6 0.000059782 -0.000066140 0.000009823 15 1 -0.000014512 -0.000007784 0.000023231 16 6 -0.000376761 0.000053074 -0.000019950 17 1 0.000042382 0.000007377 0.000006146 18 6 0.000001070 0.000013342 0.000008691 19 1 0.000013689 0.000089624 0.000080668 20 1 -0.000024038 0.000002996 -0.000048333 21 6 0.000000753 -0.000016563 0.000024995 22 1 0.000007394 -0.000091482 0.000073829 23 1 -0.000024155 -0.000003561 -0.000049780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609671 RMS 0.000134797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328539 RMS 0.000062713 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 0.00053 0.00119 0.00208 0.00369 Eigenvalues --- 0.00707 0.01368 0.01399 0.01492 0.01500 Eigenvalues --- 0.01822 0.01977 0.02290 0.02364 0.02510 Eigenvalues --- 0.02905 0.03108 0.03306 0.03320 0.03727 Eigenvalues --- 0.04104 0.04285 0.04727 0.05030 0.05274 Eigenvalues --- 0.05284 0.05447 0.05490 0.06210 0.06462 Eigenvalues --- 0.08229 0.08326 0.08867 0.09324 0.11183 Eigenvalues --- 0.11769 0.12148 0.12712 0.15480 0.16224 Eigenvalues --- 0.16905 0.18876 0.22985 0.23902 0.25515 Eigenvalues --- 0.26023 0.27571 0.28223 0.29812 0.30384 Eigenvalues --- 0.30982 0.32065 0.33284 0.33970 0.35152 Eigenvalues --- 0.35184 0.36041 0.36145 0.38804 0.38932 Eigenvalues --- 0.40712 0.40983 0.43211 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.56433 0.56231 0.17327 -0.17287 -0.14722 D35 R5 D15 D19 D55 1 0.14681 -0.13289 0.11397 -0.11359 0.10528 RFO step: Lambda0=2.431291596D-06 Lambda=-8.15510818D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188467 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07630 0.00007 0.00000 -0.00014 -0.00014 2.07615 R2 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R3 2.69274 -0.00033 0.00000 -0.00104 -0.00104 2.69170 R4 2.69280 -0.00033 0.00000 -0.00123 -0.00123 2.69157 R5 2.62450 -0.00016 0.00000 0.00069 0.00069 2.62519 R6 2.03572 -0.00001 0.00000 0.00010 0.00010 2.03582 R7 2.63225 -0.00001 0.00000 0.00014 0.00015 2.63240 R8 4.38029 0.00024 0.00000 -0.00510 -0.00510 4.37520 R9 2.03577 -0.00002 0.00000 -0.00005 -0.00005 2.03572 R10 2.63246 -0.00001 0.00000 -0.00049 -0.00049 2.63197 R11 4.37920 0.00024 0.00000 0.00028 0.00028 4.37948 R12 4.42311 0.00003 0.00000 0.01160 0.01160 4.43471 R13 4.42309 0.00003 0.00000 0.01143 0.01143 4.43452 R14 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R15 2.61967 -0.00005 0.00000 0.00061 0.00061 2.62028 R16 2.86289 -0.00003 0.00000 0.00041 0.00041 2.86330 R17 2.05662 -0.00001 0.00000 -0.00004 -0.00004 2.05658 R18 2.66084 0.00001 0.00000 -0.00051 -0.00051 2.66034 R19 2.05661 0.00000 0.00000 0.00000 0.00000 2.05660 R20 2.61978 -0.00007 0.00000 0.00025 0.00025 2.62003 R21 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R22 2.86298 -0.00004 0.00000 0.00014 0.00014 2.86312 R23 2.07020 0.00002 0.00000 0.00007 0.00006 2.07026 R24 2.07665 -0.00002 0.00000 -0.00005 -0.00005 2.07660 R25 2.94500 -0.00014 0.00000 -0.00044 -0.00044 2.94456 R26 2.07022 0.00002 0.00000 0.00000 -0.00001 2.07022 R27 2.07666 -0.00002 0.00000 -0.00010 -0.00010 2.07656 A1 1.91988 0.00011 0.00000 0.00080 0.00080 1.92068 A2 1.91916 -0.00013 0.00000 -0.00122 -0.00122 1.91793 A3 1.91910 -0.00013 0.00000 -0.00103 -0.00104 1.91807 A4 1.91581 -0.00001 0.00000 0.00030 0.00030 1.91612 A5 1.91576 -0.00001 0.00000 0.00046 0.00046 1.91622 A6 1.87362 0.00017 0.00000 0.00069 0.00068 1.87430 A7 2.21966 0.00003 0.00000 -0.00152 -0.00153 2.21813 A8 1.90261 -0.00002 0.00000 -0.00059 -0.00059 1.90202 A9 1.86414 -0.00001 0.00000 0.00059 0.00059 1.86472 A10 1.99498 -0.00001 0.00000 -0.00046 -0.00046 1.99451 A11 1.54465 -0.00007 0.00000 0.00068 0.00068 1.54533 A12 1.86172 0.00011 0.00000 0.00320 0.00320 1.86492 A13 2.21934 0.00003 0.00000 -0.00053 -0.00053 2.21881 A14 1.90239 -0.00001 0.00000 0.00006 0.00006 1.90245 A15 1.86447 -0.00002 0.00000 -0.00069 -0.00069 1.86378 A16 1.99478 -0.00001 0.00000 0.00016 0.00016 1.99494 A17 1.54533 -0.00008 0.00000 -0.00131 -0.00131 1.54402 A18 1.86189 0.00011 0.00000 0.00284 0.00284 1.86473 A19 1.82265 0.00011 0.00000 0.00102 0.00102 1.82366 A20 1.82260 0.00011 0.00000 0.00125 0.00124 1.82384 A21 1.06136 -0.00005 0.00000 -0.00399 -0.00399 1.05737 A22 1.86548 -0.00006 0.00000 -0.00007 -0.00007 1.86541 A23 1.86544 -0.00006 0.00000 0.00004 0.00005 1.86549 A24 1.73910 -0.00001 0.00000 0.00064 0.00064 1.73973 A25 1.72684 0.00007 0.00000 0.00099 0.00100 1.72783 A26 1.63403 -0.00007 0.00000 0.00140 0.00140 1.63543 A27 2.08080 -0.00001 0.00000 -0.00017 -0.00017 2.08063 A28 2.01686 -0.00001 0.00000 -0.00057 -0.00057 2.01629 A29 2.09942 0.00002 0.00000 -0.00060 -0.00060 2.09882 A30 2.09923 0.00001 0.00000 0.00018 0.00018 2.09941 A31 2.06780 -0.00003 0.00000 -0.00043 -0.00043 2.06737 A32 2.09015 0.00002 0.00000 0.00033 0.00033 2.09048 A33 2.09017 0.00001 0.00000 0.00026 0.00026 2.09043 A34 2.06768 -0.00002 0.00000 -0.00001 -0.00001 2.06767 A35 2.09929 0.00000 0.00000 -0.00001 -0.00001 2.09928 A36 1.72710 0.00007 0.00000 -0.00010 -0.00010 1.72699 A37 1.73944 -0.00002 0.00000 0.00035 0.00035 1.73979 A38 1.63423 -0.00006 0.00000 0.00028 0.00028 1.63451 A39 2.08072 -0.00001 0.00000 0.00006 0.00006 2.08079 A40 2.09926 0.00002 0.00000 -0.00003 -0.00003 2.09923 A41 2.01674 -0.00001 0.00000 -0.00026 -0.00026 2.01648 A42 1.90984 0.00000 0.00000 0.00063 0.00063 1.91047 A43 1.87984 -0.00001 0.00000 -0.00011 -0.00011 1.87973 A44 1.96777 0.00000 0.00000 -0.00020 -0.00020 1.96757 A45 1.84397 0.00003 0.00000 0.00030 0.00030 1.84427 A46 1.94987 -0.00001 0.00000 -0.00081 -0.00081 1.94906 A47 1.90712 -0.00001 0.00000 0.00025 0.00025 1.90737 A48 2.15473 0.00002 0.00000 0.00114 0.00113 2.15585 A49 1.96774 0.00000 0.00000 -0.00013 -0.00013 1.96761 A50 1.90987 0.00000 0.00000 0.00058 0.00058 1.91046 A51 1.87989 -0.00001 0.00000 -0.00030 -0.00030 1.87960 A52 1.94988 -0.00001 0.00000 -0.00084 -0.00084 1.94903 A53 1.90711 -0.00001 0.00000 0.00029 0.00029 1.90740 A54 1.84392 0.00003 0.00000 0.00045 0.00045 1.84437 A55 2.15476 0.00002 0.00000 0.00097 0.00096 2.15573 D1 -2.59177 -0.00001 0.00000 -0.00175 -0.00175 -2.59352 D2 2.59162 0.00001 0.00000 0.00206 0.00206 2.59368 D3 -0.47984 -0.00003 0.00000 -0.00165 -0.00165 -0.48148 D4 -1.57964 -0.00001 0.00000 0.00216 0.00216 -1.57747 D5 1.57959 0.00002 0.00000 -0.00218 -0.00217 1.57741 D6 0.47979 0.00004 0.00000 0.00164 0.00164 0.48142 D7 1.92780 -0.00007 0.00000 -0.00066 -0.00066 1.92714 D8 -2.24101 -0.00002 0.00000 -0.00025 -0.00025 -2.24127 D9 -0.15956 0.00006 0.00000 0.00088 0.00088 -0.15869 D10 -1.92800 0.00007 0.00000 0.00128 0.00129 -1.92671 D11 2.24088 0.00002 0.00000 0.00066 0.00066 2.24154 D12 0.15939 -0.00006 0.00000 -0.00037 -0.00037 0.15903 D13 0.00102 -0.00001 0.00000 -0.00319 -0.00319 -0.00216 D14 2.51071 -0.00001 0.00000 -0.00361 -0.00361 2.50709 D15 -1.76687 0.00010 0.00000 -0.00063 -0.00063 -1.76750 D16 -2.50996 0.00001 0.00000 0.00126 0.00126 -2.50870 D17 -0.00028 0.00000 0.00000 0.00083 0.00083 0.00055 D18 2.00533 0.00011 0.00000 0.00382 0.00382 2.00915 D19 1.76788 -0.00010 0.00000 -0.00249 -0.00249 1.76539 D20 -2.00562 -0.00011 0.00000 -0.00292 -0.00292 -2.00854 D21 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00006 D22 -0.09944 0.00005 0.00000 -0.00022 -0.00022 -0.09966 D23 -2.69945 0.00005 0.00000 0.00401 0.00401 -2.69544 D24 1.90747 0.00008 0.00000 0.00184 0.00184 1.90931 D25 -3.11335 -0.00001 0.00000 -0.00048 -0.00048 -3.11383 D26 -0.98631 0.00000 0.00000 -0.00017 -0.00017 -0.98648 D27 1.13313 0.00002 0.00000 -0.00031 -0.00031 1.13282 D28 -0.86926 -0.00001 0.00000 -0.00173 -0.00173 -0.87099 D29 1.25778 0.00000 0.00000 -0.00143 -0.00143 1.25635 D30 -2.90596 0.00002 0.00000 -0.00156 -0.00156 -2.90753 D31 1.13713 -0.00003 0.00000 -0.00164 -0.00165 1.13548 D32 -3.01902 -0.00002 0.00000 -0.00134 -0.00134 -3.02036 D33 -0.89958 0.00000 0.00000 -0.00147 -0.00148 -0.90105 D34 0.09988 -0.00006 0.00000 -0.00110 -0.00110 0.09877 D35 2.69873 -0.00004 0.00000 -0.00174 -0.00174 2.69699 D36 -1.90740 -0.00008 0.00000 -0.00181 -0.00181 -1.90921 D37 0.98633 0.00000 0.00000 -0.00006 -0.00006 0.98627 D38 3.11346 0.00000 0.00000 0.00008 0.00008 3.11354 D39 -1.13304 -0.00003 0.00000 -0.00008 -0.00008 -1.13312 D40 -1.25774 0.00000 0.00000 0.00112 0.00112 -1.25662 D41 0.86940 0.00001 0.00000 0.00126 0.00126 0.87066 D42 2.90608 -0.00002 0.00000 0.00111 0.00111 2.90719 D43 3.01903 0.00002 0.00000 0.00105 0.00105 3.02009 D44 -1.13702 0.00003 0.00000 0.00119 0.00119 -1.13582 D45 0.89966 0.00000 0.00000 0.00104 0.00104 0.90071 D46 -1.27605 -0.00002 0.00000 0.00448 0.00448 -1.27156 D47 0.44627 0.00004 0.00000 0.00469 0.00469 0.45096 D48 1.27626 0.00002 0.00000 -0.00565 -0.00565 1.27061 D49 -0.44614 -0.00004 0.00000 -0.00548 -0.00548 -0.45162 D50 -1.75902 -0.00003 0.00000 -0.00049 -0.00049 -1.75950 D51 1.13902 -0.00002 0.00000 -0.00010 -0.00010 1.13892 D52 0.09796 0.00000 0.00000 0.00084 0.00084 0.09881 D53 2.99600 0.00000 0.00000 0.00123 0.00123 2.99723 D54 2.78663 0.00000 0.00000 -0.00261 -0.00261 2.78403 D55 -0.59852 0.00001 0.00000 -0.00222 -0.00222 -0.60074 D56 -1.22294 -0.00005 0.00000 0.00047 0.00047 -1.22248 D57 0.95843 -0.00006 0.00000 -0.00028 -0.00029 0.95815 D58 2.95485 -0.00003 0.00000 0.00038 0.00038 2.95523 D59 -3.01179 0.00000 0.00000 -0.00085 -0.00085 -3.01265 D60 -0.83042 -0.00001 0.00000 -0.00160 -0.00161 -0.83202 D61 1.16600 0.00002 0.00000 -0.00094 -0.00094 1.16506 D62 0.56692 0.00000 0.00000 0.00238 0.00238 0.56929 D63 2.74830 -0.00001 0.00000 0.00163 0.00162 2.74992 D64 -1.53848 0.00002 0.00000 0.00229 0.00229 -1.53618 D65 -2.89941 -0.00001 0.00000 -0.00030 -0.00030 -2.89971 D66 -0.00030 0.00000 0.00000 0.00083 0.00083 0.00054 D67 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D68 2.89904 0.00001 0.00000 0.00120 0.00120 2.90023 D69 -1.13884 0.00002 0.00000 0.00019 0.00019 -1.13865 D70 -2.99636 0.00000 0.00000 -0.00018 -0.00018 -2.99655 D71 0.59905 -0.00001 0.00000 0.00045 0.00045 0.59951 D72 1.75896 0.00003 0.00000 0.00138 0.00138 1.76034 D73 -0.09856 0.00001 0.00000 0.00100 0.00100 -0.09756 D74 -2.78633 0.00000 0.00000 0.00163 0.00164 -2.78469 D75 -0.95850 0.00006 0.00000 0.00059 0.00059 -0.95791 D76 -2.95494 0.00003 0.00000 -0.00003 -0.00003 -2.95496 D77 1.22286 0.00005 0.00000 -0.00014 -0.00014 1.22272 D78 -2.74876 0.00001 0.00000 0.00054 0.00055 -2.74822 D79 1.53799 -0.00002 0.00000 -0.00007 -0.00007 1.53792 D80 -0.56740 0.00000 0.00000 -0.00018 -0.00018 -0.56758 D81 0.83081 0.00000 0.00000 0.00108 0.00108 0.83189 D82 -1.16563 -0.00003 0.00000 0.00047 0.00047 -1.16516 D83 3.01217 -0.00001 0.00000 0.00035 0.00035 3.01252 D84 1.77935 -0.00005 0.00000 -0.00452 -0.00452 1.77483 D85 -2.48441 -0.00005 0.00000 -0.00419 -0.00419 -2.48859 D86 -0.41236 -0.00005 0.00000 -0.00414 -0.00414 -0.41650 D87 0.00022 0.00000 0.00000 -0.00114 -0.00114 -0.00092 D88 -2.15919 0.00001 0.00000 -0.00116 -0.00116 -2.16035 D89 2.08997 -0.00001 0.00000 -0.00140 -0.00140 2.08857 D90 2.15960 -0.00001 0.00000 -0.00109 -0.00109 2.15851 D91 0.00019 0.00000 0.00000 -0.00111 -0.00111 -0.00092 D92 -2.03384 -0.00003 0.00000 -0.00135 -0.00135 -2.03519 D93 -2.08948 0.00001 0.00000 -0.00104 -0.00104 -2.09053 D94 2.03429 0.00003 0.00000 -0.00106 -0.00106 2.03323 D95 0.00026 0.00000 0.00000 -0.00130 -0.00130 -0.00104 D96 -1.77964 0.00005 0.00000 0.00624 0.00624 -1.77340 D97 0.41206 0.00004 0.00000 0.00589 0.00589 0.41796 D98 2.48407 0.00004 0.00000 0.00607 0.00607 2.49014 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.009735 0.001800 NO RMS Displacement 0.001884 0.001200 NO Predicted change in Energy=-2.861822D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.430302 -0.001611 0.336097 2 6 0 0.740216 0.695606 -0.997755 3 6 0 0.740010 -0.693584 -0.999902 4 1 0 2.261436 -0.003111 1.421693 5 1 0 0.461641 1.346590 -1.809674 6 1 0 0.459641 -1.342526 -1.812768 7 1 0 3.507375 -0.001884 0.122727 8 8 0 1.822291 -1.148402 -0.250476 9 8 0 1.823384 1.147291 -0.247296 10 6 0 -1.174977 1.364929 0.117793 11 1 0 -1.072562 2.445247 0.025476 12 6 0 -2.118163 0.706019 -0.656077 13 1 0 -2.683361 1.247826 -1.411977 14 6 0 -2.119315 -0.701769 -0.657741 15 1 0 -2.685428 -1.240824 -1.414940 16 6 0 -1.177869 -1.364351 0.114873 17 1 0 -1.076861 -2.444528 0.019502 18 6 0 -0.728874 -0.780779 1.439021 19 1 0 0.254274 -1.186303 1.702018 20 1 0 -1.417040 -1.144230 2.214834 21 6 0 -0.727906 0.777415 1.440955 22 1 0 0.255491 1.181028 1.705857 23 1 0 -1.416408 1.139821 2.216933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263109 0.000000 3 C 2.262920 1.389192 0.000000 4 H 1.098652 2.942116 2.942043 0.000000 5 H 3.208988 1.077310 2.212584 3.937346 0.000000 6 H 3.209233 2.212905 1.077258 3.937289 2.689118 7 H 1.098004 3.065802 3.065461 1.799911 3.850851 8 O 1.424385 2.264879 1.392778 2.073811 3.241519 9 O 1.424315 1.393004 2.264715 2.073847 2.082088 10 C 3.861751 2.315255 3.025540 3.921814 2.528632 11 H 4.284117 2.719267 3.766839 4.365710 2.632224 12 C 4.708894 2.878747 3.200978 4.899070 2.897672 13 H 5.546747 3.492478 3.957063 5.834856 3.171585 14 C 4.709240 3.200810 2.879736 4.899301 3.490566 15 H 5.547293 3.957125 3.493616 5.835228 4.093234 16 C 3.863275 3.026618 2.317523 3.922955 3.706896 17 H 4.285821 3.767894 2.721399 4.367023 4.481679 18 C 3.435685 3.205591 2.848432 3.089826 4.061655 19 H 2.829193 3.326635 2.789101 2.346748 4.334805 20 H 4.431396 4.284796 3.897496 3.932228 5.092179 21 C 3.435385 2.847698 3.205682 3.089621 3.507930 22 H 2.829255 2.789286 3.327170 2.346647 3.525460 23 H 4.431432 3.896482 4.284803 3.932587 4.447852 6 7 8 9 10 6 H 0.000000 7 H 3.851253 0.000000 8 O 2.082128 2.072026 0.000000 9 O 3.241865 2.072039 2.295695 0.000000 10 C 3.705314 4.877768 3.928876 3.028337 0.000000 11 H 4.480403 5.193624 4.622838 3.185216 1.089081 12 C 3.489920 5.723141 4.373851 3.987181 1.386592 13 H 4.092556 6.499408 5.233726 4.655892 2.151541 14 C 2.897528 5.723513 3.987681 4.374055 2.400931 15 H 3.171761 6.500015 4.656613 5.234106 3.379450 16 C 2.529371 4.879333 3.030029 3.930271 2.729284 17 H 2.632957 5.195420 3.187149 4.624258 3.811988 18 C 3.507458 4.503900 3.081881 3.615956 2.559046 19 H 3.524246 3.805217 2.504466 3.421636 3.325856 20 H 4.447790 5.470990 4.070755 4.670492 3.279033 21 C 4.060928 4.503625 3.615690 3.081571 1.515191 22 H 4.334828 3.805303 3.421746 2.504842 2.145229 23 H 5.091179 5.471090 4.670465 4.070471 2.124936 11 12 13 14 15 11 H 0.000000 12 C 2.140726 0.000000 13 H 2.468757 1.088295 0.000000 14 C 3.386176 1.407790 2.165165 0.000000 15 H 4.273553 2.165147 2.488653 1.088308 0.000000 16 C 3.812102 2.401032 3.379533 1.386459 2.151353 17 H 4.889780 3.386247 4.273576 2.140695 2.468605 18 C 3.538852 2.920638 4.007922 2.517137 3.490678 19 H 4.214196 3.843170 4.924596 3.381887 4.284886 20 H 4.218566 3.486707 4.525401 2.990092 3.846219 21 C 2.214505 2.517034 3.490603 2.920365 4.007657 22 H 2.487098 3.382100 4.285114 3.843335 4.924809 23 H 2.573879 2.989119 3.845234 3.485583 4.524200 16 17 18 19 20 16 C 0.000000 17 H 1.089073 0.000000 18 C 1.515097 2.214540 0.000000 19 H 2.145173 2.487149 1.095536 0.000000 20 H 2.124969 2.574098 1.098888 1.748726 0.000000 21 C 2.558930 3.538816 1.558196 2.211113 2.183235 22 H 3.326366 4.214690 2.211078 2.367335 2.909165 23 H 3.278176 4.218004 2.183244 2.909840 2.284052 21 22 23 21 C 0.000000 22 H 1.095512 0.000000 23 H 1.098870 1.748754 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403068 -0.000652 0.418920 2 6 0 0.758341 0.695384 -0.971070 3 6 0 0.758642 -0.693807 -0.972555 4 1 0 2.197974 -0.001697 1.498259 5 1 0 0.506884 1.345895 -1.792167 6 1 0 0.505831 -1.343223 -1.794036 7 1 0 3.486678 -0.000670 0.241708 8 8 0 1.815383 -1.147917 -0.187118 9 8 0 1.815651 1.147777 -0.185005 10 6 0 -1.193315 1.364601 0.079451 11 1 0 -1.088207 2.444909 -0.009906 12 6 0 -2.109873 0.705018 -0.725228 13 1 0 -2.649632 1.246283 -1.499876 14 6 0 -2.110528 -0.702772 -0.726254 15 1 0 -2.650820 -1.242368 -1.501712 16 6 0 -1.195254 -1.364682 0.077746 17 1 0 -1.090773 -2.444870 -0.013673 18 6 0 -0.790998 -0.780341 1.415895 19 1 0 0.182926 -1.185418 1.711836 20 1 0 -1.504624 -1.143653 2.168423 21 6 0 -0.790583 0.777855 1.417113 22 1 0 0.183273 1.181915 1.714577 23 1 0 -1.504777 1.140398 2.169446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100569 1.0129641 0.9488615 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 650.5610871882 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: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of exo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000521 0.000345 0.000120 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) = -500.488668614 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 0.000097109 0.000003884 -0.000006171 2 6 0.000102659 -0.000137829 -0.000052339 3 6 0.000007983 0.000129956 -0.000017939 4 1 -0.000017415 0.000000063 0.000009651 5 1 -0.000033450 0.000017233 0.000041580 6 1 -0.000012951 -0.000018302 0.000022548 7 1 -0.000003580 0.000003588 -0.000015150 8 8 -0.000003432 -0.000069242 -0.000022887 9 8 -0.000020484 0.000071762 -0.000014624 10 6 -0.000139717 -0.000017923 0.000030647 11 1 0.000037436 -0.000007559 -0.000018759 12 6 0.000059466 0.000058087 0.000013375 13 1 -0.000004330 0.000005431 0.000007309 14 6 0.000007838 -0.000049820 -0.000003305 15 1 -0.000005932 -0.000003587 0.000009345 16 6 -0.000072873 0.000002597 0.000015855 17 1 0.000020617 0.000004342 -0.000009748 18 6 0.000005487 0.000000298 -0.000025452 19 1 -0.000007902 0.000011494 0.000044447 20 1 -0.000011228 0.000000418 -0.000007304 21 6 0.000007844 0.000004646 -0.000046648 22 1 0.000000603 -0.000010426 0.000051659 23 1 -0.000013749 0.000000890 -0.000006090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139717 RMS 0.000042019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057234 RMS 0.000013524 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 --- -0.04020 0.00070 0.00110 0.00210 0.00375 Eigenvalues --- 0.00468 0.01368 0.01436 0.01477 0.01492 Eigenvalues --- 0.01811 0.01978 0.02291 0.02358 0.02511 Eigenvalues --- 0.02907 0.03109 0.03309 0.03323 0.03728 Eigenvalues --- 0.04104 0.04285 0.04727 0.05002 0.05274 Eigenvalues --- 0.05287 0.05447 0.05484 0.06164 0.06462 Eigenvalues --- 0.08229 0.08322 0.08875 0.09331 0.11183 Eigenvalues --- 0.11770 0.12149 0.12713 0.15481 0.16200 Eigenvalues --- 0.16906 0.18894 0.23027 0.23903 0.25517 Eigenvalues --- 0.26020 0.27568 0.28223 0.29806 0.30384 Eigenvalues --- 0.30982 0.32063 0.33289 0.33982 0.35153 Eigenvalues --- 0.35184 0.36041 0.36145 0.38804 0.38932 Eigenvalues --- 0.40712 0.40990 0.43206 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.57414 0.55865 -0.17297 0.16595 0.14963 D23 R5 D19 D15 D71 1 -0.14298 -0.13190 -0.12219 0.11262 -0.10742 RFO step: Lambda0=2.328265735D-07 Lambda=-1.59486679D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182077 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07615 0.00005 0.00000 -0.00007 -0.00006 2.07609 R2 2.07493 0.00000 0.00000 0.00004 0.00004 2.07497 R3 2.69170 0.00004 0.00000 0.00010 0.00010 2.69180 R4 2.69157 0.00003 0.00000 0.00057 0.00057 2.69213 R5 2.62519 -0.00005 0.00000 0.00000 0.00000 2.62519 R6 2.03582 -0.00001 0.00000 -0.00020 -0.00020 2.03562 R7 2.63240 0.00001 0.00000 -0.00074 -0.00074 2.63166 R8 4.37520 0.00005 0.00000 0.00567 0.00567 4.38087 R9 2.03572 0.00000 0.00000 0.00016 0.00016 2.03588 R10 2.63197 0.00002 0.00000 0.00082 0.00082 2.63279 R11 4.37948 0.00004 0.00000 -0.00835 -0.00835 4.37113 R12 4.43471 0.00002 0.00000 0.01277 0.01277 4.44748 R13 4.43452 0.00001 0.00000 0.01293 0.01293 4.44745 R14 2.05806 0.00000 0.00000 -0.00004 -0.00004 2.05802 R15 2.62028 -0.00006 0.00000 -0.00032 -0.00032 2.61996 R16 2.86330 -0.00002 0.00000 -0.00037 -0.00037 2.86292 R17 2.05658 0.00000 0.00000 0.00004 0.00004 2.05662 R18 2.66034 0.00003 0.00000 -0.00003 -0.00003 2.66031 R19 2.05660 0.00000 0.00000 -0.00005 -0.00005 2.05656 R20 2.62003 -0.00002 0.00000 0.00060 0.00060 2.62063 R21 2.05805 0.00000 0.00000 0.00002 0.00002 2.05807 R22 2.86312 0.00000 0.00000 0.00026 0.00026 2.86338 R23 2.07026 0.00001 0.00000 -0.00006 -0.00007 2.07020 R24 2.07660 0.00000 0.00000 -0.00004 -0.00004 2.07656 R25 2.94456 -0.00001 0.00000 -0.00007 -0.00008 2.94448 R26 2.07022 0.00002 0.00000 0.00011 0.00011 2.07033 R27 2.07656 0.00000 0.00000 0.00009 0.00009 2.07665 A1 1.92068 0.00002 0.00000 0.00014 0.00014 1.92082 A2 1.91793 -0.00001 0.00000 0.00013 0.00013 1.91807 A3 1.91807 -0.00001 0.00000 -0.00036 -0.00036 1.91771 A4 1.91612 0.00000 0.00000 0.00019 0.00019 1.91630 A5 1.91622 0.00000 0.00000 -0.00019 -0.00019 1.91603 A6 1.87430 0.00000 0.00000 0.00008 0.00008 1.87438 A7 2.21813 0.00001 0.00000 0.00111 0.00110 2.21923 A8 1.90202 0.00002 0.00000 0.00093 0.00093 1.90295 A9 1.86472 0.00000 0.00000 -0.00155 -0.00155 1.86317 A10 1.99451 -0.00002 0.00000 0.00065 0.00065 1.99516 A11 1.54533 -0.00002 0.00000 -0.00287 -0.00287 1.54246 A12 1.86492 0.00000 0.00000 0.00020 0.00020 1.86512 A13 2.21881 0.00001 0.00000 -0.00127 -0.00128 2.21753 A14 1.90245 0.00001 0.00000 -0.00067 -0.00067 1.90178 A15 1.86378 0.00000 0.00000 0.00166 0.00166 1.86544 A16 1.99494 -0.00002 0.00000 -0.00088 -0.00089 1.99406 A17 1.54402 -0.00002 0.00000 0.00183 0.00184 1.54586 A18 1.86473 0.00000 0.00000 0.00108 0.00107 1.86581 A19 1.82366 0.00001 0.00000 -0.00091 -0.00092 1.82274 A20 1.82384 0.00001 0.00000 -0.00141 -0.00141 1.82243 A21 1.05737 -0.00001 0.00000 -0.00361 -0.00360 1.05376 A22 1.86541 -0.00001 0.00000 0.00023 0.00023 1.86564 A23 1.86549 -0.00002 0.00000 -0.00007 -0.00007 1.86542 A24 1.73973 -0.00001 0.00000 -0.00054 -0.00054 1.73919 A25 1.72783 0.00000 0.00000 -0.00152 -0.00151 1.72632 A26 1.63543 0.00000 0.00000 -0.00055 -0.00055 1.63488 A27 2.08063 0.00000 0.00000 0.00043 0.00043 2.08107 A28 2.01629 0.00000 0.00000 0.00036 0.00036 2.01665 A29 2.09882 0.00001 0.00000 0.00037 0.00037 2.09918 A30 2.09941 -0.00001 0.00000 -0.00019 -0.00019 2.09922 A31 2.06737 0.00001 0.00000 0.00043 0.00043 2.06780 A32 2.09048 0.00000 0.00000 -0.00001 -0.00001 2.09046 A33 2.09043 0.00001 0.00000 0.00015 0.00015 2.09058 A34 2.06767 -0.00001 0.00000 -0.00062 -0.00063 2.06705 A35 2.09928 0.00000 0.00000 0.00027 0.00027 2.09955 A36 1.72699 0.00000 0.00000 0.00131 0.00132 1.72831 A37 1.73979 -0.00001 0.00000 -0.00029 -0.00029 1.73950 A38 1.63451 0.00000 0.00000 0.00238 0.00238 1.63689 A39 2.08079 0.00000 0.00000 -0.00014 -0.00014 2.08065 A40 2.09923 0.00000 0.00000 -0.00105 -0.00106 2.09817 A41 2.01648 0.00000 0.00000 -0.00032 -0.00032 2.01616 A42 1.91047 0.00001 0.00000 0.00066 0.00066 1.91113 A43 1.87973 -0.00001 0.00000 -0.00051 -0.00051 1.87922 A44 1.96757 0.00000 0.00000 0.00003 0.00003 1.96760 A45 1.84427 0.00000 0.00000 0.00007 0.00007 1.84434 A46 1.94906 -0.00001 0.00000 -0.00024 -0.00025 1.94881 A47 1.90737 0.00000 0.00000 -0.00002 -0.00002 1.90735 A48 2.15585 0.00001 0.00000 0.00024 0.00023 2.15608 A49 1.96761 0.00000 0.00000 -0.00012 -0.00012 1.96749 A50 1.91046 0.00001 0.00000 0.00076 0.00076 1.91122 A51 1.87960 -0.00001 0.00000 -0.00008 -0.00008 1.87951 A52 1.94903 -0.00001 0.00000 -0.00017 -0.00018 1.94885 A53 1.90740 0.00000 0.00000 -0.00013 -0.00013 1.90727 A54 1.84437 0.00000 0.00000 -0.00027 -0.00026 1.84410 A55 2.15573 0.00001 0.00000 0.00079 0.00079 2.15652 D1 -2.59352 -0.00001 0.00000 -0.00236 -0.00236 -2.59588 D2 2.59368 0.00000 0.00000 0.00177 0.00177 2.59544 D3 -0.48148 0.00000 0.00000 -0.00195 -0.00195 -0.48344 D4 -1.57747 0.00001 0.00000 0.00218 0.00218 -1.57529 D5 1.57741 -0.00001 0.00000 -0.00199 -0.00199 1.57542 D6 0.48142 -0.00001 0.00000 0.00215 0.00214 0.48356 D7 1.92714 -0.00002 0.00000 0.00170 0.00170 1.92884 D8 -2.24127 0.00000 0.00000 0.00208 0.00208 -2.23918 D9 -0.15869 0.00000 0.00000 0.00201 0.00201 -0.15667 D10 -1.92671 0.00002 0.00000 -0.00326 -0.00326 -1.92997 D11 2.24154 -0.00001 0.00000 -0.00308 -0.00308 2.23846 D12 0.15903 -0.00001 0.00000 -0.00325 -0.00325 0.15578 D13 -0.00216 0.00001 0.00000 0.00774 0.00774 0.00557 D14 2.50709 0.00002 0.00000 0.00271 0.00271 2.50980 D15 -1.76750 0.00003 0.00000 0.00449 0.00450 -1.76300 D16 -2.50870 -0.00001 0.00000 0.00301 0.00301 -2.50570 D17 0.00055 -0.00001 0.00000 -0.00202 -0.00202 -0.00147 D18 2.00915 0.00000 0.00000 -0.00023 -0.00023 2.00892 D19 1.76539 -0.00002 0.00000 0.00313 0.00312 1.76851 D20 -2.00854 -0.00001 0.00000 -0.00191 -0.00190 -2.01044 D21 0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00006 D22 -0.09966 0.00001 0.00000 0.00325 0.00325 -0.09641 D23 -2.69544 -0.00002 0.00000 -0.00097 -0.00097 -2.69641 D24 1.90931 0.00001 0.00000 0.00200 0.00200 1.91131 D25 -3.11383 0.00000 0.00000 0.00028 0.00028 -3.11354 D26 -0.98648 0.00000 0.00000 0.00013 0.00013 -0.98635 D27 1.13282 0.00000 0.00000 0.00012 0.00012 1.13294 D28 -0.87099 0.00001 0.00000 0.00009 0.00009 -0.87090 D29 1.25635 0.00000 0.00000 -0.00007 -0.00006 1.25629 D30 -2.90753 0.00001 0.00000 -0.00007 -0.00007 -2.90760 D31 1.13548 -0.00002 0.00000 -0.00013 -0.00013 1.13536 D32 -3.02036 -0.00003 0.00000 -0.00028 -0.00028 -3.02064 D33 -0.90105 -0.00002 0.00000 -0.00029 -0.00029 -0.90134 D34 0.09877 0.00000 0.00000 -0.00002 -0.00002 0.09875 D35 2.69699 0.00002 0.00000 -0.00451 -0.00451 2.69247 D36 -1.90921 -0.00001 0.00000 -0.00219 -0.00219 -1.91139 D37 0.98627 0.00000 0.00000 0.00040 0.00040 0.98666 D38 3.11354 0.00000 0.00000 0.00056 0.00056 3.11410 D39 -1.13312 0.00000 0.00000 0.00072 0.00072 -1.13240 D40 -1.25662 0.00000 0.00000 0.00074 0.00074 -1.25587 D41 0.87066 -0.00001 0.00000 0.00091 0.00091 0.87156 D42 2.90719 0.00000 0.00000 0.00107 0.00107 2.90825 D43 3.02009 0.00002 0.00000 0.00096 0.00096 3.02105 D44 -1.13582 0.00002 0.00000 0.00112 0.00112 -1.13470 D45 0.90071 0.00002 0.00000 0.00128 0.00128 0.90199 D46 -1.27156 0.00001 0.00000 0.00693 0.00692 -1.26464 D47 0.45096 0.00001 0.00000 0.00515 0.00515 0.45611 D48 1.27061 -0.00001 0.00000 -0.00407 -0.00407 1.26654 D49 -0.45162 -0.00001 0.00000 -0.00312 -0.00312 -0.45474 D50 -1.75950 0.00000 0.00000 -0.00128 -0.00128 -1.76078 D51 1.13892 0.00000 0.00000 -0.00023 -0.00023 1.13869 D52 0.09881 -0.00002 0.00000 -0.00274 -0.00274 0.09607 D53 2.99723 -0.00001 0.00000 -0.00168 -0.00168 2.99554 D54 2.78403 0.00000 0.00000 0.00022 0.00022 2.78424 D55 -0.60074 0.00000 0.00000 0.00127 0.00127 -0.59947 D56 -1.22248 0.00000 0.00000 0.00008 0.00008 -1.22240 D57 0.95815 0.00000 0.00000 0.00034 0.00034 0.95848 D58 2.95523 0.00000 0.00000 0.00037 0.00037 2.95560 D59 -3.01265 0.00001 0.00000 0.00090 0.00090 -3.01174 D60 -0.83202 0.00001 0.00000 0.00116 0.00116 -0.83086 D61 1.16506 0.00002 0.00000 0.00119 0.00119 1.16625 D62 0.56929 0.00000 0.00000 -0.00197 -0.00197 0.56733 D63 2.74992 0.00000 0.00000 -0.00170 -0.00171 2.74821 D64 -1.53618 0.00000 0.00000 -0.00168 -0.00167 -1.53786 D65 -2.89971 0.00000 0.00000 -0.00108 -0.00108 -2.90079 D66 0.00054 0.00000 0.00000 -0.00197 -0.00197 -0.00143 D67 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00006 D68 2.90023 0.00000 0.00000 -0.00094 -0.00094 2.89929 D69 -1.13865 0.00000 0.00000 -0.00032 -0.00031 -1.13896 D70 -2.99655 0.00001 0.00000 -0.00075 -0.00075 -2.99730 D71 0.59951 0.00000 0.00000 0.00305 0.00305 0.60256 D72 1.76034 0.00000 0.00000 -0.00123 -0.00123 1.75911 D73 -0.09756 0.00001 0.00000 -0.00167 -0.00167 -0.09923 D74 -2.78469 0.00000 0.00000 0.00214 0.00214 -2.78256 D75 -0.95791 0.00000 0.00000 -0.00109 -0.00108 -0.95899 D76 -2.95496 0.00000 0.00000 -0.00123 -0.00123 -2.95619 D77 1.22272 0.00000 0.00000 -0.00088 -0.00088 1.22184 D78 -2.74822 0.00000 0.00000 -0.00388 -0.00388 -2.75209 D79 1.53792 0.00000 0.00000 -0.00402 -0.00402 1.53390 D80 -0.56758 0.00000 0.00000 -0.00367 -0.00367 -0.57126 D81 0.83189 0.00000 0.00000 -0.00026 -0.00026 0.83163 D82 -1.16516 -0.00001 0.00000 -0.00041 -0.00041 -1.16557 D83 3.01252 -0.00001 0.00000 -0.00006 -0.00006 3.01246 D84 1.77483 -0.00001 0.00000 -0.00612 -0.00613 1.76870 D85 -2.48859 -0.00001 0.00000 -0.00637 -0.00637 -2.49496 D86 -0.41650 -0.00001 0.00000 -0.00648 -0.00648 -0.42298 D87 -0.00092 0.00000 0.00000 0.00298 0.00298 0.00206 D88 -2.16035 -0.00001 0.00000 0.00220 0.00220 -2.15815 D89 2.08857 -0.00001 0.00000 0.00271 0.00271 2.09128 D90 2.15851 0.00001 0.00000 0.00369 0.00369 2.16220 D91 -0.00092 0.00000 0.00000 0.00291 0.00291 0.00199 D92 -2.03519 0.00000 0.00000 0.00342 0.00342 -2.03177 D93 -2.09053 0.00001 0.00000 0.00362 0.00361 -2.08691 D94 2.03323 0.00000 0.00000 0.00284 0.00284 2.03606 D95 -0.00104 0.00000 0.00000 0.00334 0.00334 0.00231 D96 -1.77340 0.00001 0.00000 0.00166 0.00166 -1.77174 D97 0.41796 0.00001 0.00000 0.00194 0.00194 0.41990 D98 2.49014 0.00001 0.00000 0.00153 0.00153 2.49167 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.010514 0.001800 NO RMS Displacement 0.001821 0.001200 NO Predicted change in Energy=-6.810492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432526 -0.002564 0.334395 2 6 0 0.741144 0.694917 -0.997456 3 6 0 0.738830 -0.694270 -0.998408 4 1 0 2.267000 -0.003432 1.420472 5 1 0 0.460319 1.346511 -1.807969 6 1 0 0.459970 -1.342440 -1.812521 7 1 0 3.508930 -0.003036 0.117564 8 8 0 1.822208 -1.149347 -0.249920 9 8 0 1.824036 1.146699 -0.247380 10 6 0 -1.176753 1.365537 0.118900 11 1 0 -1.073770 2.445726 0.025971 12 6 0 -2.118161 0.705898 -0.656214 13 1 0 -2.683431 1.247630 -1.412143 14 6 0 -2.118489 -0.701875 -0.658362 15 1 0 -2.684002 -1.241132 -1.415829 16 6 0 -1.175658 -1.363561 0.113901 17 1 0 -1.074149 -2.443735 0.018936 18 6 0 -0.730358 -0.780131 1.439517 19 1 0 0.251942 -1.185406 1.705901 20 1 0 -1.421164 -1.143733 2.212883 21 6 0 -0.729456 0.778022 1.441759 22 1 0 0.253885 1.181464 1.707364 23 1 0 -1.418106 1.140127 2.217814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.262980 0.000000 3 C 2.263499 1.389190 0.000000 4 H 1.098618 2.943179 2.943389 0.000000 5 H 3.209256 1.077204 2.213085 3.938181 0.000000 6 H 3.208659 2.212287 1.077342 3.938342 2.688955 7 H 1.098025 3.064481 3.065396 1.799988 3.850062 8 O 1.424438 2.264689 1.393210 2.073926 3.242154 9 O 1.424614 1.392615 2.265145 2.073824 2.082087 10 C 3.865880 2.318255 3.026655 3.927798 2.528475 11 H 4.287582 2.721515 3.767552 4.370784 2.631546 12 C 4.710836 2.879616 3.199994 4.903612 2.895769 13 H 5.548549 3.493590 3.956517 5.839146 3.170113 14 C 4.710238 3.200549 2.877492 4.903253 3.488227 15 H 5.547630 3.956633 3.491286 5.838572 4.091017 16 C 3.862632 3.024331 2.313103 3.925427 3.703308 17 H 4.284344 3.765565 2.717077 4.368371 4.478631 18 C 3.439439 3.206231 2.847694 3.096414 4.060354 19 H 2.834624 3.329125 2.791337 2.353506 4.336047 20 H 4.436430 4.285147 3.896149 3.940909 5.090043 21 C 3.440015 2.849445 3.205920 3.096752 3.507060 22 H 2.834333 2.791092 3.327875 2.353490 3.525254 23 H 4.436257 3.898529 4.285029 3.939986 4.447246 6 7 8 9 10 6 H 0.000000 7 H 3.849076 0.000000 8 O 2.081993 2.072222 0.000000 9 O 3.241320 2.072182 2.296048 0.000000 10 C 3.707072 4.881456 3.931212 3.030971 0.000000 11 H 4.481363 5.196725 4.624646 3.187393 1.089059 12 C 3.489913 5.724113 4.374187 3.987778 1.386425 13 H 4.092644 6.499961 5.234218 4.656621 2.151295 14 C 2.896698 5.723485 3.986997 4.373744 2.401082 15 H 3.170519 6.498968 4.655502 5.233490 3.379632 16 C 2.527217 4.878156 3.027450 3.928116 2.729103 17 H 2.630705 5.193395 3.183804 4.621863 3.811964 18 C 3.508394 4.508103 3.083198 3.617074 2.558747 19 H 3.528063 3.811664 2.508440 3.424252 3.326718 20 H 4.447699 5.476986 4.072455 4.672291 3.277337 21 C 4.062195 4.508598 3.617667 3.083738 1.514993 22 H 4.336145 3.811275 3.423927 2.507510 2.145653 23 H 5.092535 5.476636 4.672370 4.072924 2.124736 11 12 13 14 15 11 H 0.000000 12 C 2.140825 0.000000 13 H 2.468727 1.088316 0.000000 14 C 3.386317 1.407774 2.165159 0.000000 15 H 4.273706 2.165205 2.488765 1.088283 0.000000 16 C 3.811664 2.400843 3.379425 1.386777 2.151782 17 H 4.889467 3.386145 4.273635 2.140901 2.469095 18 C 3.538671 2.919994 4.007277 2.516770 3.490308 19 H 4.214831 3.843697 4.925269 3.382675 4.285799 20 H 4.217521 3.484057 4.522471 2.987566 3.843409 21 C 2.214553 2.516981 3.490459 2.920619 4.007872 22 H 2.487591 3.382199 4.285268 3.843408 4.924884 23 H 2.574361 2.989761 3.845672 3.486531 4.525069 16 17 18 19 20 16 C 0.000000 17 H 1.089081 0.000000 18 C 1.515237 2.214458 0.000000 19 H 2.145751 2.487522 1.095501 0.000000 20 H 2.124694 2.573680 1.098870 1.748729 0.000000 21 C 2.559039 3.538779 1.558154 2.210874 2.183171 22 H 3.325639 4.213850 2.210957 2.366871 2.909963 23 H 3.279282 4.218702 2.183147 2.908474 2.283868 21 22 23 21 C 0.000000 22 H 1.095569 0.000000 23 H 1.098918 1.748663 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405131 0.001418 0.418124 2 6 0 0.759055 0.692812 -0.972376 3 6 0 0.758243 -0.696374 -0.969058 4 1 0 2.202945 0.003715 1.497975 5 1 0 0.505133 1.341569 -1.793963 6 1 0 0.507780 -1.347381 -1.790109 7 1 0 3.488256 0.001526 0.237845 8 8 0 1.816149 -1.147875 -0.182918 9 8 0 1.815465 1.148168 -0.187503 10 6 0 -1.196231 1.364651 0.076335 11 1 0 -1.091303 2.444667 -0.016435 12 6 0 -2.110170 0.701525 -0.728124 13 1 0 -2.650105 1.240261 -1.504439 14 6 0 -2.108938 -0.706247 -0.725876 15 1 0 -2.647922 -1.248500 -1.500354 16 6 0 -1.192084 -1.364447 0.079917 17 1 0 -1.086278 -2.444790 -0.008178 18 6 0 -0.792519 -0.776403 1.418010 19 1 0 0.180631 -1.179711 1.718750 20 1 0 -1.508718 -1.138415 2.168690 21 6 0 -0.793340 0.781749 1.415405 22 1 0 0.180023 1.187153 1.712870 23 1 0 -1.508241 1.145452 2.166575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100816 1.0125613 0.9484925 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 650.5037414485 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: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of exo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001355 0.000217 -0.000322 Ang= 0.16 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) = -500.488668501 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040733 -0.000011891 -0.000038560 2 6 -0.000125113 0.000021458 0.000049546 3 6 0.000149899 0.000000307 -0.000040140 4 1 -0.000023854 -0.000001038 0.000016638 5 1 0.000029642 0.000009950 -0.000023226 6 1 -0.000033657 -0.000007521 0.000034048 7 1 -0.000000048 -0.000010430 -0.000007862 8 8 -0.000018551 0.000044553 0.000026382 9 8 0.000037540 -0.000055457 -0.000000512 10 6 0.000088393 0.000019762 -0.000009411 11 1 -0.000024494 0.000004230 0.000007014 12 6 -0.000077913 -0.000019492 -0.000028888 13 1 -0.000002951 -0.000003168 0.000003030 14 6 0.000079930 -0.000006471 0.000017708 15 1 0.000003416 -0.000002169 -0.000004324 16 6 -0.000099856 0.000033625 0.000031552 17 1 0.000028774 0.000005746 -0.000023025 18 6 -0.000002285 -0.000011861 -0.000022684 19 1 0.000030480 -0.000010172 -0.000004042 20 1 -0.000000739 0.000002234 0.000002759 21 6 -0.000007400 -0.000003008 0.000042478 22 1 0.000002367 0.000007198 -0.000028008 23 1 0.000007155 -0.000006385 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149899 RMS 0.000037954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053496 RMS 0.000011538 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03911 0.00076 0.00124 0.00216 0.00393 Eigenvalues --- 0.00509 0.01369 0.01412 0.01471 0.01492 Eigenvalues --- 0.01794 0.01982 0.02296 0.02353 0.02518 Eigenvalues --- 0.02903 0.03112 0.03313 0.03328 0.03729 Eigenvalues --- 0.04111 0.04285 0.04727 0.04998 0.05274 Eigenvalues --- 0.05288 0.05447 0.05471 0.06153 0.06462 Eigenvalues --- 0.08229 0.08330 0.08876 0.09338 0.11184 Eigenvalues --- 0.11770 0.12151 0.12715 0.15485 0.16204 Eigenvalues --- 0.16907 0.18892 0.23013 0.23907 0.25523 Eigenvalues --- 0.26020 0.27567 0.28226 0.29808 0.30384 Eigenvalues --- 0.30981 0.32065 0.33290 0.33981 0.35153 Eigenvalues --- 0.35184 0.36041 0.36146 0.38806 0.38932 Eigenvalues --- 0.40725 0.40989 0.43208 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.57296 0.55723 -0.17459 0.16791 0.15114 D23 R5 D19 D15 D71 1 -0.14463 -0.13129 -0.12103 0.11212 -0.10792 RFO step: Lambda0=1.316578374D-10 Lambda=-1.06766651D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081892 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07609 0.00001 0.00000 0.00007 0.00007 2.07616 R2 2.07497 0.00000 0.00000 -0.00002 -0.00002 2.07495 R3 2.69180 -0.00005 0.00000 0.00010 0.00010 2.69189 R4 2.69213 -0.00003 0.00000 -0.00030 -0.00030 2.69183 R5 2.62519 0.00000 0.00000 0.00005 0.00005 2.62524 R6 2.03562 0.00002 0.00000 0.00016 0.00016 2.03578 R7 2.63166 0.00000 0.00000 0.00068 0.00068 2.63234 R8 4.38087 -0.00001 0.00000 -0.00632 -0.00632 4.37455 R9 2.03588 -0.00001 0.00000 -0.00017 -0.00017 2.03571 R10 2.63279 -0.00003 0.00000 -0.00072 -0.00072 2.63206 R11 4.37113 0.00001 0.00000 0.00573 0.00573 4.37686 R12 4.44748 -0.00002 0.00000 -0.00236 -0.00236 4.44512 R13 4.44745 0.00000 0.00000 -0.00276 -0.00276 4.44469 R14 2.05802 0.00000 0.00000 0.00003 0.00003 2.05805 R15 2.61996 0.00005 0.00000 0.00045 0.00045 2.62041 R16 2.86292 0.00001 0.00000 0.00028 0.00028 2.86321 R17 2.05662 0.00000 0.00000 -0.00004 -0.00004 2.05658 R18 2.66031 0.00000 0.00000 -0.00004 -0.00004 2.66026 R19 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R20 2.62063 -0.00005 0.00000 -0.00039 -0.00039 2.62024 R21 2.05807 0.00000 0.00000 -0.00003 -0.00003 2.05804 R22 2.86338 -0.00002 0.00000 -0.00029 -0.00029 2.86309 R23 2.07020 0.00001 0.00000 0.00010 0.00010 2.07030 R24 2.07656 0.00000 0.00000 0.00005 0.00005 2.07661 R25 2.94448 0.00000 0.00000 0.00003 0.00003 2.94451 R26 2.07033 0.00000 0.00000 -0.00006 -0.00006 2.07026 R27 2.07665 -0.00001 0.00000 -0.00007 -0.00007 2.07659 A1 1.92082 0.00000 0.00000 0.00006 0.00006 1.92088 A2 1.91807 0.00000 0.00000 -0.00022 -0.00022 1.91785 A3 1.91771 0.00000 0.00000 0.00023 0.00023 1.91794 A4 1.91630 -0.00001 0.00000 -0.00019 -0.00019 1.91611 A5 1.91603 0.00000 0.00000 0.00014 0.00014 1.91618 A6 1.87438 0.00001 0.00000 -0.00003 -0.00003 1.87435 A7 2.21923 0.00001 0.00000 -0.00093 -0.00093 2.21830 A8 1.90295 -0.00003 0.00000 -0.00079 -0.00079 1.90216 A9 1.86317 0.00001 0.00000 0.00142 0.00142 1.86459 A10 1.99516 0.00001 0.00000 -0.00076 -0.00076 1.99440 A11 1.54246 0.00000 0.00000 0.00207 0.00207 1.54454 A12 1.86512 0.00002 0.00000 0.00050 0.00050 1.86562 A13 2.21753 0.00001 0.00000 0.00118 0.00117 2.21871 A14 1.90178 0.00001 0.00000 0.00069 0.00069 1.90247 A15 1.86544 -0.00001 0.00000 -0.00142 -0.00142 1.86402 A16 1.99406 0.00000 0.00000 0.00063 0.00063 1.99468 A17 1.54586 -0.00001 0.00000 -0.00216 -0.00216 1.54370 A18 1.86581 0.00000 0.00000 -0.00037 -0.00037 1.86544 A19 1.82274 0.00000 0.00000 0.00038 0.00038 1.82312 A20 1.82243 0.00000 0.00000 0.00068 0.00068 1.82311 A21 1.05376 0.00001 0.00000 0.00075 0.00075 1.05451 A22 1.86564 0.00000 0.00000 -0.00016 -0.00016 1.86548 A23 1.86542 0.00001 0.00000 0.00013 0.00013 1.86554 A24 1.73919 0.00001 0.00000 0.00010 0.00010 1.73929 A25 1.72632 0.00000 0.00000 0.00125 0.00126 1.72758 A26 1.63488 0.00000 0.00000 0.00120 0.00120 1.63608 A27 2.08107 0.00000 0.00000 -0.00029 -0.00029 2.08077 A28 2.01665 0.00000 0.00000 -0.00028 -0.00028 2.01637 A29 2.09918 0.00000 0.00000 -0.00055 -0.00056 2.09863 A30 2.09922 0.00002 0.00000 0.00020 0.00020 2.09943 A31 2.06780 -0.00003 0.00000 -0.00049 -0.00049 2.06731 A32 2.09046 0.00001 0.00000 0.00010 0.00010 2.09056 A33 2.09058 -0.00001 0.00000 -0.00005 -0.00005 2.09053 A34 2.06705 0.00003 0.00000 0.00045 0.00045 2.06749 A35 2.09955 -0.00001 0.00000 -0.00020 -0.00020 2.09935 A36 1.72831 0.00000 0.00000 -0.00121 -0.00121 1.72710 A37 1.73950 -0.00001 0.00000 -0.00033 -0.00033 1.73917 A38 1.63689 0.00000 0.00000 -0.00123 -0.00123 1.63566 A39 2.08065 0.00000 0.00000 0.00025 0.00025 2.08089 A40 2.09817 0.00001 0.00000 0.00066 0.00066 2.09883 A41 2.01616 0.00000 0.00000 0.00033 0.00033 2.01649 A42 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A43 1.87922 0.00000 0.00000 0.00021 0.00021 1.87943 A44 1.96760 0.00000 0.00000 -0.00009 -0.00009 1.96751 A45 1.84434 0.00000 0.00000 -0.00012 -0.00012 1.84423 A46 1.94881 0.00000 0.00000 0.00009 0.00009 1.94890 A47 1.90735 0.00000 0.00000 -0.00009 -0.00009 1.90726 A48 2.15608 0.00000 0.00000 -0.00013 -0.00013 2.15596 A49 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A50 1.91122 -0.00001 0.00000 -0.00016 -0.00016 1.91106 A51 1.87951 0.00000 0.00000 -0.00010 -0.00010 1.87941 A52 1.94885 0.00000 0.00000 0.00005 0.00004 1.94890 A53 1.90727 0.00000 0.00000 0.00001 0.00001 1.90729 A54 1.84410 0.00000 0.00000 0.00017 0.00017 1.84428 A55 2.15652 -0.00001 0.00000 -0.00046 -0.00047 2.15605 D1 -2.59588 0.00001 0.00000 0.00075 0.00075 -2.59513 D2 2.59544 0.00001 0.00000 -0.00020 -0.00020 2.59525 D3 -0.48344 0.00001 0.00000 0.00041 0.00041 -0.48302 D4 -1.57529 0.00000 0.00000 -0.00054 -0.00054 -1.57583 D5 1.57542 0.00001 0.00000 0.00038 0.00038 1.57580 D6 0.48356 0.00001 0.00000 -0.00057 -0.00057 0.48300 D7 1.92884 0.00001 0.00000 -0.00017 -0.00017 1.92867 D8 -2.23918 0.00001 0.00000 -0.00035 -0.00035 -2.23954 D9 -0.15667 0.00001 0.00000 -0.00030 -0.00030 -0.15698 D10 -1.92997 0.00000 0.00000 0.00159 0.00159 -1.92838 D11 2.23846 0.00000 0.00000 0.00127 0.00128 2.23973 D12 0.15578 0.00001 0.00000 0.00144 0.00144 0.15721 D13 0.00557 -0.00003 0.00000 -0.00695 -0.00695 -0.00138 D14 2.50980 -0.00001 0.00000 -0.00260 -0.00260 2.50720 D15 -1.76300 -0.00001 0.00000 -0.00344 -0.00344 -1.76644 D16 -2.50570 -0.00001 0.00000 -0.00250 -0.00250 -2.50820 D17 -0.00147 0.00002 0.00000 0.00185 0.00185 0.00038 D18 2.00892 0.00002 0.00000 0.00102 0.00101 2.00993 D19 1.76851 -0.00002 0.00000 -0.00343 -0.00344 1.76508 D20 -2.01044 0.00001 0.00000 0.00092 0.00092 -2.00952 D21 -0.00006 0.00001 0.00000 0.00008 0.00008 0.00002 D22 -0.09641 -0.00001 0.00000 -0.00202 -0.00202 -0.09843 D23 -2.69641 0.00001 0.00000 0.00187 0.00187 -2.69454 D24 1.91131 -0.00001 0.00000 -0.00049 -0.00049 1.91082 D25 -3.11354 -0.00001 0.00000 -0.00030 -0.00030 -3.11385 D26 -0.98635 0.00000 0.00000 -0.00021 -0.00021 -0.98656 D27 1.13294 -0.00001 0.00000 -0.00030 -0.00030 1.13265 D28 -0.87090 0.00000 0.00000 -0.00025 -0.00025 -0.87115 D29 1.25629 0.00000 0.00000 -0.00016 -0.00016 1.25613 D30 -2.90760 0.00000 0.00000 -0.00025 -0.00025 -2.90784 D31 1.13536 0.00001 0.00000 -0.00033 -0.00033 1.13502 D32 -3.02064 0.00001 0.00000 -0.00024 -0.00024 -3.02088 D33 -0.90134 0.00001 0.00000 -0.00033 -0.00033 -0.90167 D34 0.09875 -0.00002 0.00000 -0.00093 -0.00093 0.09781 D35 2.69247 0.00001 0.00000 0.00302 0.00302 2.69549 D36 -1.91139 -0.00001 0.00000 0.00057 0.00057 -1.91082 D37 0.98666 0.00000 0.00000 -0.00018 -0.00018 0.98648 D38 3.11410 -0.00001 0.00000 -0.00038 -0.00038 3.11372 D39 -1.13240 -0.00001 0.00000 -0.00037 -0.00037 -1.13277 D40 -1.25587 0.00000 0.00000 -0.00035 -0.00035 -1.25622 D41 0.87156 -0.00001 0.00000 -0.00054 -0.00054 0.87102 D42 2.90825 -0.00001 0.00000 -0.00053 -0.00054 2.90772 D43 3.02105 0.00001 0.00000 -0.00027 -0.00027 3.02079 D44 -1.13470 0.00000 0.00000 -0.00046 -0.00046 -1.13516 D45 0.90199 -0.00001 0.00000 -0.00045 -0.00045 0.90154 D46 -1.26464 -0.00001 0.00000 -0.00193 -0.00193 -1.26657 D47 0.45611 0.00000 0.00000 -0.00121 -0.00121 0.45490 D48 1.26654 0.00000 0.00000 -0.00019 -0.00019 1.26635 D49 -0.45474 0.00001 0.00000 -0.00040 -0.00040 -0.45514 D50 -1.76078 0.00000 0.00000 0.00099 0.00099 -1.75979 D51 1.13869 -0.00001 0.00000 0.00013 0.00013 1.13883 D52 0.09607 0.00001 0.00000 0.00181 0.00181 0.09788 D53 2.99554 0.00000 0.00000 0.00095 0.00095 2.99649 D54 2.78424 0.00000 0.00000 -0.00106 -0.00106 2.78318 D55 -0.59947 0.00000 0.00000 -0.00192 -0.00192 -0.60139 D56 -1.22240 0.00000 0.00000 0.00025 0.00025 -1.22215 D57 0.95848 0.00000 0.00000 0.00021 0.00021 0.95869 D58 2.95560 0.00000 0.00000 0.00028 0.00028 2.95588 D59 -3.01174 -0.00001 0.00000 -0.00042 -0.00042 -3.01216 D60 -0.83086 -0.00001 0.00000 -0.00046 -0.00046 -0.83132 D61 1.16625 -0.00001 0.00000 -0.00039 -0.00039 1.16586 D62 0.56733 0.00000 0.00000 0.00235 0.00235 0.56968 D63 2.74821 0.00000 0.00000 0.00231 0.00231 2.75052 D64 -1.53786 0.00000 0.00000 0.00238 0.00238 -1.53548 D65 -2.90079 0.00001 0.00000 0.00094 0.00093 -2.89985 D66 -0.00143 0.00002 0.00000 0.00180 0.00180 0.00037 D67 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00003 D68 2.89929 0.00001 0.00000 0.00096 0.00097 2.90026 D69 -1.13896 -0.00001 0.00000 0.00015 0.00015 -1.13882 D70 -2.99730 0.00001 0.00000 0.00122 0.00122 -2.99608 D71 0.60256 -0.00001 0.00000 -0.00189 -0.00189 0.60067 D72 1.75911 -0.00001 0.00000 0.00104 0.00104 1.76015 D73 -0.09923 0.00001 0.00000 0.00211 0.00211 -0.09712 D74 -2.78256 0.00000 0.00000 -0.00099 -0.00099 -2.78355 D75 -0.95899 0.00000 0.00000 0.00023 0.00023 -0.95877 D76 -2.95619 0.00000 0.00000 0.00025 0.00025 -2.95594 D77 1.22184 0.00000 0.00000 0.00028 0.00028 1.22212 D78 -2.75209 0.00000 0.00000 0.00227 0.00227 -2.74982 D79 1.53390 0.00000 0.00000 0.00229 0.00229 1.53619 D80 -0.57126 0.00000 0.00000 0.00232 0.00232 -0.56894 D81 0.83163 -0.00001 0.00000 -0.00070 -0.00070 0.83092 D82 -1.16557 -0.00001 0.00000 -0.00068 -0.00068 -1.16625 D83 3.01246 -0.00001 0.00000 -0.00065 -0.00065 3.01181 D84 1.76870 0.00000 0.00000 0.00220 0.00220 1.77090 D85 -2.49496 0.00000 0.00000 0.00239 0.00239 -2.49258 D86 -0.42298 0.00000 0.00000 0.00225 0.00225 -0.42073 D87 0.00206 0.00000 0.00000 -0.00242 -0.00242 -0.00036 D88 -2.15815 0.00001 0.00000 -0.00226 -0.00226 -2.16041 D89 2.09128 0.00000 0.00000 -0.00251 -0.00251 2.08877 D90 2.16220 0.00000 0.00000 -0.00242 -0.00242 2.15978 D91 0.00199 0.00000 0.00000 -0.00226 -0.00226 -0.00027 D92 -2.03177 0.00000 0.00000 -0.00251 -0.00251 -2.03428 D93 -2.08691 0.00000 0.00000 -0.00257 -0.00257 -2.08948 D94 2.03606 0.00000 0.00000 -0.00241 -0.00241 2.03365 D95 0.00231 0.00000 0.00000 -0.00266 -0.00266 -0.00035 D96 -1.77174 0.00000 0.00000 0.00138 0.00139 -1.77035 D97 0.41990 -0.00001 0.00000 0.00134 0.00134 0.42124 D98 2.49167 -0.00001 0.00000 0.00149 0.00149 2.49315 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003392 0.001800 NO RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-5.337630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432086 -0.001775 0.334600 2 6 0 0.740113 0.695547 -0.997032 3 6 0 0.739662 -0.693668 -0.999049 4 1 0 2.265733 -0.003193 1.420588 5 1 0 0.460950 1.346636 -1.808637 6 1 0 0.459051 -1.342543 -1.811880 7 1 0 3.508630 -0.002112 0.118517 8 8 0 1.822499 -1.148645 -0.250431 9 8 0 1.823762 1.147285 -0.247354 10 6 0 -1.174958 1.364916 0.117983 11 1 0 -1.072039 2.445158 0.025435 12 6 0 -2.117837 0.705965 -0.656354 13 1 0 -2.682953 1.247826 -1.412273 14 6 0 -2.118770 -0.701785 -0.658131 15 1 0 -2.684593 -1.240959 -1.415455 16 6 0 -1.177212 -1.364119 0.114759 17 1 0 -1.075482 -2.444206 0.019204 18 6 0 -0.730147 -0.780664 1.439595 19 1 0 0.252488 -1.186076 1.704760 20 1 0 -1.419884 -1.143985 2.214085 21 6 0 -0.729121 0.777505 1.441553 22 1 0 0.253955 1.180949 1.707998 23 1 0 -1.418639 1.139811 2.216693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263244 0.000000 3 C 2.263103 1.389217 0.000000 4 H 1.098656 2.942896 2.942837 0.000000 5 H 3.208902 1.077289 2.212680 3.937915 0.000000 6 H 3.209034 2.212868 1.077253 3.937868 2.689182 7 H 1.098016 3.065268 3.065027 1.800051 3.849857 8 O 1.424489 2.264955 1.392828 2.073842 3.241643 9 O 1.424453 1.392976 2.264824 2.073877 2.081971 10 C 3.863357 2.314910 3.025111 3.925156 2.527527 11 H 4.285085 2.718542 3.766173 4.368249 2.630709 12 C 4.710062 2.878202 3.200267 4.902272 2.896266 13 H 5.547675 3.492108 3.956570 5.837778 3.170331 14 C 4.710182 3.200094 2.878701 4.902343 3.489219 15 H 5.547853 3.956481 3.492627 5.837887 4.092026 16 C 3.864110 3.025630 2.316134 3.925708 3.705566 17 H 4.285788 3.766586 2.719553 4.368768 4.480191 18 C 3.439099 3.205934 2.848665 3.095177 4.061420 19 H 2.833824 3.328357 2.791127 2.352259 4.336132 20 H 4.435626 4.284942 3.897518 3.938885 5.091465 21 C 3.438874 2.848168 3.205965 3.095009 3.507694 22 H 2.833604 2.790905 3.328394 2.352030 3.526616 23 H 4.435491 3.896872 4.284963 3.938888 4.447349 6 7 8 9 10 6 H 0.000000 7 H 3.850081 0.000000 8 O 2.081997 2.072125 0.000000 9 O 3.241824 2.072138 2.295933 0.000000 10 C 3.704685 4.879012 3.929181 3.028721 0.000000 11 H 4.479581 5.194259 4.622756 3.185051 1.089073 12 C 3.488836 5.723542 4.373854 3.987260 1.386663 13 H 4.091686 6.499336 5.233742 4.655924 2.151615 14 C 2.896009 5.723666 3.987418 4.373941 2.400913 15 H 3.170169 6.499525 4.656145 5.233874 3.379499 16 C 2.527797 4.879775 3.029532 3.929901 2.729038 17 H 2.630840 5.194976 3.185824 4.623362 3.811700 18 C 3.507420 4.507618 3.083440 3.617352 2.558911 19 H 3.526175 3.810564 2.507809 3.424065 3.326112 20 H 4.447270 5.475904 4.072702 4.672241 3.278447 21 C 4.060934 4.507412 3.617130 3.083238 1.515144 22 H 4.335853 3.810379 3.423855 2.507753 2.145643 23 H 5.090894 5.475794 4.672121 4.072438 2.124767 11 12 13 14 15 11 H 0.000000 12 C 2.140869 0.000000 13 H 2.468938 1.088294 0.000000 14 C 3.386171 1.407751 2.165183 0.000000 15 H 4.273634 2.165170 2.488787 1.088303 0.000000 16 C 3.811775 2.400966 3.379547 1.386570 2.151492 17 H 4.889369 3.386216 4.273663 2.140856 2.468864 18 C 3.538737 2.920402 4.007665 2.516933 3.490422 19 H 4.214304 3.843581 4.925098 3.382404 4.285464 20 H 4.218190 3.485523 4.524000 2.988914 3.844796 21 C 2.214509 2.516915 3.490414 2.920290 4.007563 22 H 2.487469 3.382479 4.285557 3.843576 4.925106 23 H 2.574038 2.988561 3.844419 3.485150 4.523627 16 17 18 19 20 16 C 0.000000 17 H 1.089067 0.000000 18 C 1.515084 2.214529 0.000000 19 H 2.145657 2.487467 1.095556 0.000000 20 H 2.124739 2.574235 1.098896 1.748716 0.000000 21 C 2.558852 3.538709 1.558170 2.210991 2.183135 22 H 3.326263 4.214401 2.210978 2.367028 2.909154 23 H 3.278122 4.218043 2.183146 2.909379 2.283798 21 22 23 21 C 0.000000 22 H 1.095537 0.000000 23 H 1.098882 1.748724 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404679 -0.000342 0.418307 2 6 0 0.758409 0.695030 -0.970407 3 6 0 0.758623 -0.694186 -0.971195 4 1 0 2.201694 -0.000881 1.498049 5 1 0 0.506574 1.345276 -1.791571 6 1 0 0.505942 -1.343906 -1.792470 7 1 0 3.487915 -0.000373 0.238757 8 8 0 1.815719 -1.148007 -0.185978 9 8 0 1.815890 1.147926 -0.184914 10 6 0 -1.193563 1.364498 0.078604 11 1 0 -1.088038 2.444706 -0.011377 12 6 0 -2.109432 0.704433 -0.726587 13 1 0 -2.648893 1.245369 -1.501670 14 6 0 -2.109699 -0.703318 -0.727135 15 1 0 -2.649354 -1.243418 -1.502679 16 6 0 -1.194534 -1.364539 0.077748 17 1 0 -1.089166 -2.444662 -0.013345 18 6 0 -0.792781 -0.779712 1.416424 19 1 0 0.180498 -1.184439 1.715031 20 1 0 -1.508159 -1.142669 2.167468 21 6 0 -0.792492 0.778457 1.417020 22 1 0 0.180838 1.182588 1.716198 23 1 0 -1.507986 1.141128 2.168073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100976 1.0126717 0.9486051 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 650.5226203126 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: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of exo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001144 -0.000027 0.000271 Ang= -0.13 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 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017412 0.000004920 -0.000011642 2 6 0.000032745 0.000013547 -0.000005824 3 6 -0.000044367 -0.000020914 0.000018400 4 1 -0.000010365 0.000000719 -0.000000401 5 1 -0.000005970 -0.000001657 0.000005160 6 1 0.000010017 -0.000000568 -0.000009457 7 1 -0.000000445 0.000002919 -0.000000223 8 8 0.000012462 0.000021361 0.000000728 9 8 0.000000463 -0.000017374 0.000012498 10 6 -0.000016915 -0.000010922 0.000001103 11 1 0.000004973 -0.000001017 -0.000004790 12 6 0.000019585 -0.000002417 0.000009174 13 1 0.000001459 0.000000112 -0.000001931 14 6 -0.000024333 0.000009829 -0.000008120 15 1 -0.000000171 0.000001341 0.000000134 16 6 0.000035753 -0.000004454 -0.000006399 17 1 -0.000009918 -0.000001718 0.000002184 18 6 -0.000003712 0.000000306 0.000018031 19 1 0.000002884 -0.000001690 -0.000014502 20 1 0.000004194 0.000001001 0.000001529 21 6 -0.000001482 0.000004020 -0.000001523 22 1 0.000010537 0.000002286 -0.000005117 23 1 0.000000018 0.000000371 0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044367 RMS 0.000011931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019567 RMS 0.000003768 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 --- -0.03890 0.00088 0.00130 0.00220 0.00482 Eigenvalues --- 0.00511 0.01369 0.01409 0.01471 0.01493 Eigenvalues --- 0.01790 0.01989 0.02302 0.02352 0.02530 Eigenvalues --- 0.02902 0.03115 0.03312 0.03338 0.03732 Eigenvalues --- 0.04111 0.04285 0.04727 0.04994 0.05274 Eigenvalues --- 0.05289 0.05448 0.05463 0.06148 0.06462 Eigenvalues --- 0.08229 0.08331 0.08877 0.09344 0.11186 Eigenvalues --- 0.11770 0.12155 0.12718 0.15491 0.16208 Eigenvalues --- 0.16909 0.18902 0.23027 0.23912 0.25533 Eigenvalues --- 0.26019 0.27570 0.28228 0.29809 0.30384 Eigenvalues --- 0.30981 0.32065 0.33293 0.33986 0.35153 Eigenvalues --- 0.35184 0.36042 0.36146 0.38810 0.38932 Eigenvalues --- 0.40749 0.40992 0.43208 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.56675 0.56312 -0.17246 0.17088 0.14959 D23 R5 D19 D15 D71 1 -0.14812 -0.13119 -0.11702 0.11485 -0.10652 RFO step: Lambda0=4.066085815D-09 Lambda=-1.21783403D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041485 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R2 2.07495 0.00000 0.00000 -0.00003 -0.00003 2.07492 R3 2.69189 -0.00001 0.00000 -0.00011 -0.00011 2.69179 R4 2.69183 -0.00002 0.00000 -0.00006 -0.00006 2.69176 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R6 2.03578 0.00000 0.00000 -0.00003 -0.00003 2.03575 R7 2.63234 -0.00001 0.00000 -0.00014 -0.00014 2.63220 R8 4.37455 0.00000 0.00000 0.00117 0.00117 4.37572 R9 2.03571 0.00000 0.00000 0.00003 0.00003 2.03575 R10 2.63206 0.00000 0.00000 0.00012 0.00012 2.63218 R11 4.37686 -0.00001 0.00000 -0.00070 -0.00070 4.37616 R12 4.44512 0.00000 0.00000 -0.00399 -0.00399 4.44113 R13 4.44469 -0.00001 0.00000 -0.00324 -0.00324 4.44145 R14 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R15 2.62041 -0.00001 0.00000 -0.00012 -0.00012 2.62029 R16 2.86321 0.00000 0.00000 -0.00004 -0.00004 2.86317 R17 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R18 2.66026 0.00000 0.00000 0.00001 0.00001 2.66027 R19 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R20 2.62024 0.00002 0.00000 0.00006 0.00006 2.62030 R21 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R22 2.86309 0.00001 0.00000 0.00007 0.00007 2.86316 R23 2.07030 0.00000 0.00000 -0.00002 -0.00002 2.07028 R24 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R25 2.94451 0.00000 0.00000 0.00002 0.00002 2.94453 R26 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R27 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 A1 1.92088 0.00000 0.00000 0.00002 0.00002 1.92090 A2 1.91785 0.00000 0.00000 0.00005 0.00005 1.91789 A3 1.91794 0.00000 0.00000 -0.00005 -0.00005 1.91789 A4 1.91611 0.00000 0.00000 0.00003 0.00003 1.91615 A5 1.91618 0.00000 0.00000 -0.00002 -0.00002 1.91615 A6 1.87435 0.00000 0.00000 -0.00003 -0.00003 1.87432 A7 2.21830 0.00000 0.00000 0.00020 0.00020 2.21850 A8 1.90216 0.00000 0.00000 0.00012 0.00012 1.90228 A9 1.86459 0.00000 0.00000 -0.00027 -0.00027 1.86432 A10 1.99440 0.00000 0.00000 0.00012 0.00012 1.99452 A11 1.54454 0.00000 0.00000 -0.00034 -0.00034 1.54419 A12 1.86562 0.00000 0.00000 -0.00011 -0.00011 1.86552 A13 2.21871 0.00000 0.00000 -0.00016 -0.00016 2.21855 A14 1.90247 -0.00001 0.00000 -0.00020 -0.00020 1.90227 A15 1.86402 0.00000 0.00000 0.00025 0.00025 1.86427 A16 1.99468 0.00000 0.00000 -0.00014 -0.00014 1.99454 A17 1.54370 0.00000 0.00000 0.00043 0.00043 1.54413 A18 1.86544 0.00001 0.00000 0.00013 0.00013 1.86557 A19 1.82312 0.00000 0.00000 0.00067 0.00067 1.82380 A20 1.82311 0.00000 0.00000 0.00080 0.00080 1.82391 A21 1.05451 0.00000 0.00000 0.00097 0.00097 1.05548 A22 1.86548 0.00000 0.00000 -0.00002 -0.00002 1.86546 A23 1.86554 0.00000 0.00000 -0.00009 -0.00009 1.86545 A24 1.73929 0.00000 0.00000 -0.00007 -0.00007 1.73923 A25 1.72758 0.00000 0.00000 -0.00018 -0.00018 1.72739 A26 1.63608 0.00000 0.00000 -0.00025 -0.00025 1.63583 A27 2.08077 0.00000 0.00000 0.00005 0.00005 2.08082 A28 2.01637 0.00000 0.00000 0.00005 0.00005 2.01642 A29 2.09863 0.00000 0.00000 0.00012 0.00012 2.09874 A30 2.09943 0.00000 0.00000 -0.00003 -0.00003 2.09939 A31 2.06731 0.00001 0.00000 0.00010 0.00010 2.06741 A32 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A33 2.09053 0.00000 0.00000 0.00001 0.00001 2.09054 A34 2.06749 -0.00001 0.00000 -0.00007 -0.00007 2.06742 A35 2.09935 0.00000 0.00000 0.00003 0.00003 2.09938 A36 1.72710 0.00000 0.00000 0.00022 0.00022 1.72732 A37 1.73917 0.00000 0.00000 0.00015 0.00015 1.73933 A38 1.63566 0.00000 0.00000 -0.00001 -0.00001 1.63566 A39 2.08089 0.00000 0.00000 -0.00009 -0.00009 2.08081 A40 2.09883 0.00000 0.00000 -0.00002 -0.00002 2.09881 A41 2.01649 0.00000 0.00000 -0.00005 -0.00005 2.01643 A42 1.91113 0.00000 0.00000 -0.00017 -0.00017 1.91096 A43 1.87943 0.00000 0.00000 0.00008 0.00008 1.87951 A44 1.96751 0.00000 0.00000 0.00000 0.00000 1.96751 A45 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A46 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A47 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A48 2.15596 0.00000 0.00000 -0.00012 -0.00012 2.15583 A49 1.96752 0.00000 0.00000 0.00001 0.00001 1.96753 A50 1.91106 0.00000 0.00000 -0.00004 -0.00004 1.91102 A51 1.87941 0.00000 0.00000 0.00002 0.00002 1.87943 A52 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A53 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A54 1.84428 0.00000 0.00000 0.00001 0.00001 1.84428 A55 2.15605 0.00000 0.00000 -0.00040 -0.00040 2.15565 D1 -2.59513 0.00000 0.00000 0.00056 0.00056 -2.59457 D2 2.59525 0.00000 0.00000 -0.00068 -0.00068 2.59456 D3 -0.48302 0.00000 0.00000 0.00065 0.00065 -0.48238 D4 -1.57583 -0.00001 0.00000 -0.00060 -0.00060 -1.57643 D5 1.57580 0.00000 0.00000 0.00061 0.00061 1.57641 D6 0.48300 0.00000 0.00000 -0.00064 -0.00064 0.48236 D7 1.92867 0.00000 0.00000 -0.00132 -0.00132 1.92735 D8 -2.23954 0.00000 0.00000 -0.00124 -0.00124 -2.24078 D9 -0.15698 0.00000 0.00000 -0.00127 -0.00127 -0.15825 D10 -1.92838 0.00000 0.00000 0.00102 0.00102 -1.92736 D11 2.23973 0.00000 0.00000 0.00103 0.00103 2.24077 D12 0.15721 0.00000 0.00000 0.00103 0.00103 0.15824 D13 -0.00138 0.00001 0.00000 0.00128 0.00128 -0.00010 D14 2.50720 0.00000 0.00000 0.00039 0.00039 2.50760 D15 -1.76644 0.00000 0.00000 0.00058 0.00058 -1.76585 D16 -2.50820 0.00000 0.00000 0.00050 0.00050 -2.50770 D17 0.00038 -0.00001 0.00000 -0.00039 -0.00039 -0.00001 D18 2.00993 0.00000 0.00000 -0.00021 -0.00021 2.00972 D19 1.76508 0.00000 0.00000 0.00070 0.00070 1.76578 D20 -2.00952 -0.00001 0.00000 -0.00019 -0.00019 -2.00972 D21 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D22 -0.09843 0.00000 0.00000 -0.00040 -0.00040 -0.09883 D23 -2.69454 0.00000 0.00000 -0.00111 -0.00111 -2.69565 D24 1.91082 0.00000 0.00000 -0.00071 -0.00071 1.91011 D25 -3.11385 0.00000 0.00000 0.00005 0.00005 -3.11380 D26 -0.98656 0.00000 0.00000 0.00003 0.00003 -0.98653 D27 1.13265 0.00000 0.00000 0.00006 0.00006 1.13271 D28 -0.87115 0.00000 0.00000 0.00008 0.00008 -0.87107 D29 1.25613 0.00000 0.00000 0.00006 0.00006 1.25620 D30 -2.90784 0.00000 0.00000 0.00010 0.00010 -2.90774 D31 1.13502 0.00000 0.00000 0.00009 0.00009 1.13511 D32 -3.02088 0.00000 0.00000 0.00007 0.00007 -3.02081 D33 -0.90167 0.00000 0.00000 0.00011 0.00011 -0.90156 D34 0.09781 0.00000 0.00000 0.00103 0.00103 0.09884 D35 2.69549 0.00000 0.00000 0.00026 0.00026 2.69576 D36 -1.91082 0.00000 0.00000 0.00077 0.00077 -1.91005 D37 0.98648 0.00000 0.00000 -0.00001 -0.00001 0.98647 D38 3.11372 0.00000 0.00000 0.00001 0.00001 3.11373 D39 -1.13277 0.00000 0.00000 -0.00003 -0.00003 -1.13279 D40 -1.25622 0.00000 0.00000 -0.00005 -0.00005 -1.25627 D41 0.87102 0.00000 0.00000 -0.00003 -0.00003 0.87099 D42 2.90772 0.00000 0.00000 -0.00007 -0.00007 2.90765 D43 3.02079 -0.00001 0.00000 -0.00005 -0.00005 3.02073 D44 -1.13516 -0.00001 0.00000 -0.00003 -0.00003 -1.13520 D45 0.90154 0.00000 0.00000 -0.00007 -0.00007 0.90147 D46 -1.26657 0.00000 0.00000 -0.00137 -0.00137 -1.26794 D47 0.45490 0.00000 0.00000 -0.00064 -0.00064 0.45426 D48 1.26635 0.00000 0.00000 0.00123 0.00123 1.26758 D49 -0.45514 0.00000 0.00000 0.00070 0.00070 -0.45443 D50 -1.75979 0.00000 0.00000 -0.00013 -0.00013 -1.75992 D51 1.13883 0.00000 0.00000 0.00005 0.00005 1.13888 D52 0.09788 0.00000 0.00000 -0.00031 -0.00031 0.09757 D53 2.99649 0.00000 0.00000 -0.00013 -0.00013 2.99637 D54 2.78318 0.00000 0.00000 0.00025 0.00025 2.78343 D55 -0.60139 0.00000 0.00000 0.00042 0.00042 -0.60096 D56 -1.22215 0.00000 0.00000 0.00004 0.00004 -1.22211 D57 0.95869 0.00000 0.00000 0.00003 0.00003 0.95872 D58 2.95588 0.00000 0.00000 0.00003 0.00003 2.95590 D59 -3.01216 0.00000 0.00000 0.00023 0.00023 -3.01193 D60 -0.83132 0.00000 0.00000 0.00022 0.00022 -0.83110 D61 1.16586 0.00000 0.00000 0.00022 0.00022 1.16608 D62 0.56968 0.00000 0.00000 -0.00030 -0.00030 0.56937 D63 2.75052 0.00000 0.00000 -0.00032 -0.00032 2.75020 D64 -1.53548 0.00000 0.00000 -0.00032 -0.00032 -1.53580 D65 -2.89985 0.00000 0.00000 -0.00023 -0.00023 -2.90009 D66 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D67 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D68 2.90026 0.00000 0.00000 -0.00019 -0.00019 2.90006 D69 -1.13882 0.00000 0.00000 0.00006 0.00006 -1.13876 D70 -2.99608 0.00000 0.00000 -0.00023 -0.00023 -2.99632 D71 0.60067 0.00000 0.00000 0.00018 0.00018 0.60085 D72 1.76015 0.00000 0.00000 -0.00008 -0.00008 1.76007 D73 -0.09712 0.00000 0.00000 -0.00037 -0.00037 -0.09749 D74 -2.78355 0.00000 0.00000 0.00004 0.00004 -2.78351 D75 -0.95877 0.00000 0.00000 0.00027 0.00027 -0.95850 D76 -2.95594 0.00000 0.00000 0.00027 0.00027 -2.95567 D77 1.22212 0.00000 0.00000 0.00018 0.00018 1.22230 D78 -2.74982 0.00000 0.00000 0.00002 0.00002 -2.74980 D79 1.53619 0.00000 0.00000 0.00002 0.00002 1.53621 D80 -0.56894 0.00000 0.00000 -0.00007 -0.00007 -0.56900 D81 0.83092 0.00000 0.00000 0.00043 0.00043 0.83135 D82 -1.16625 0.00000 0.00000 0.00042 0.00042 -1.16582 D83 3.01181 0.00000 0.00000 0.00034 0.00034 3.01215 D84 1.77090 0.00000 0.00000 0.00058 0.00058 1.77148 D85 -2.49258 0.00000 0.00000 0.00061 0.00061 -2.49197 D86 -0.42073 0.00000 0.00000 0.00068 0.00068 -0.42004 D87 -0.00036 0.00000 0.00000 0.00013 0.00013 -0.00023 D88 -2.16041 0.00000 0.00000 0.00017 0.00017 -2.16025 D89 2.08877 0.00000 0.00000 0.00016 0.00016 2.08892 D90 2.15978 0.00000 0.00000 -0.00007 -0.00007 2.15971 D91 -0.00027 0.00000 0.00000 -0.00003 -0.00003 -0.00031 D92 -2.03428 0.00000 0.00000 -0.00004 -0.00004 -2.03432 D93 -2.08948 0.00000 0.00000 0.00002 0.00002 -2.08946 D94 2.03365 0.00000 0.00000 0.00005 0.00005 2.03370 D95 -0.00035 0.00000 0.00000 0.00004 0.00004 -0.00031 D96 -1.77035 0.00000 0.00000 -0.00078 -0.00078 -1.77113 D97 0.42124 0.00000 0.00000 -0.00079 -0.00079 0.42045 D98 2.49315 0.00000 0.00000 -0.00079 -0.00079 2.49237 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003269 0.001800 NO RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-5.885758D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431550 -0.001890 0.334923 2 6 0 0.740318 0.695421 -0.997378 3 6 0 0.739517 -0.693795 -0.999193 4 1 0 2.264003 -0.003217 1.420739 5 1 0 0.460819 1.346626 -1.808749 6 1 0 0.459200 -1.342594 -1.812209 7 1 0 3.508309 -0.002230 0.120001 8 8 0 1.822574 -1.148698 -0.250728 9 8 0 1.823891 1.147133 -0.247714 10 6 0 -1.175152 1.365020 0.118098 11 1 0 -1.072183 2.445246 0.025448 12 6 0 -2.117881 0.705987 -0.656235 13 1 0 -2.683086 1.247833 -1.412107 14 6 0 -2.118816 -0.701768 -0.658022 15 1 0 -2.684757 -1.240944 -1.415251 16 6 0 -1.176972 -1.364039 0.114631 17 1 0 -1.075432 -2.444156 0.019182 18 6 0 -0.729722 -0.780589 1.439448 19 1 0 0.253034 -1.185937 1.704218 20 1 0 -1.419182 -1.144046 2.214105 21 6 0 -0.728857 0.777589 1.441481 22 1 0 0.254276 1.181136 1.707610 23 1 0 -1.418158 1.139780 2.216874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263081 0.000000 3 C 2.263089 1.389218 0.000000 4 H 1.098668 2.942278 2.942283 0.000000 5 H 3.208989 1.077270 2.212775 3.937403 0.000000 6 H 3.209023 2.212800 1.077271 3.937410 2.689223 7 H 1.097999 3.065457 3.065464 1.800061 3.850544 8 O 1.424432 2.264848 1.392892 2.073834 3.241674 9 O 1.424419 1.392899 2.264863 2.073823 2.081969 10 C 3.863128 2.315529 3.025395 3.923867 2.527742 11 H 4.284903 2.719047 3.766394 4.367143 2.630844 12 C 4.709651 2.878506 3.200271 4.900786 2.896274 13 H 5.547379 3.492399 3.956593 5.836422 3.170366 14 C 4.709735 3.200305 2.878634 4.900850 3.489214 15 H 5.547518 3.956674 3.492582 5.836526 4.092066 16 C 3.863342 3.025548 2.315764 3.924037 3.705328 17 H 4.285240 3.766602 2.719355 4.367422 4.480115 18 C 3.438021 3.205892 2.848362 3.093065 4.061184 19 H 2.832467 3.327999 2.790574 2.350146 4.335665 20 H 4.434409 4.284939 3.897178 3.936594 5.091287 21 C 3.438056 2.848378 3.205930 3.093105 3.507582 22 H 2.832727 2.790899 3.328304 2.350317 3.526306 23 H 4.434569 3.897164 4.284933 3.936824 4.447357 6 7 8 9 10 6 H 0.000000 7 H 3.850595 0.000000 8 O 2.081972 2.072084 0.000000 9 O 3.241723 2.072080 2.295833 0.000000 10 C 3.705181 4.878953 3.929525 3.029117 0.000000 11 H 4.479938 5.194226 4.623020 3.185429 1.089070 12 C 3.489170 5.723472 4.373954 3.987364 1.386599 13 H 4.091986 6.499491 5.233844 4.656049 2.151540 14 C 2.896373 5.723567 3.987504 4.373984 2.400933 15 H 3.170548 6.499652 4.656249 5.233924 3.379514 16 C 2.527891 4.879182 3.029378 3.929689 2.729062 17 H 2.631070 5.194599 3.185828 4.623275 3.811765 18 C 3.507515 4.506406 3.083247 3.617122 2.558909 19 H 3.525948 3.808901 2.507321 3.423573 3.326090 20 H 4.447353 5.474412 4.072395 4.672000 3.278446 21 C 4.061177 4.506440 3.617174 3.083256 1.515123 22 H 4.335935 3.809146 3.423853 2.507617 2.145606 23 H 5.091185 5.474590 4.672101 4.072484 2.124770 11 12 13 14 15 11 H 0.000000 12 C 2.140841 0.000000 13 H 2.468881 1.088299 0.000000 14 C 3.386188 1.407756 2.165176 0.000000 15 H 4.273641 2.165177 2.488779 1.088299 0.000000 16 C 3.811769 2.400948 3.379524 1.386602 2.151536 17 H 4.889407 3.386191 4.273631 2.140835 2.468855 18 C 3.538741 2.920408 4.007679 2.516977 3.490471 19 H 4.214256 3.843482 4.924989 3.382347 4.285409 20 H 4.218251 3.485635 4.524152 2.989015 3.844905 21 C 2.214521 2.516929 3.490430 2.920342 4.007610 22 H 2.487395 3.382405 4.285461 3.843580 4.925103 23 H 2.574157 2.988736 3.844635 3.485290 4.523765 16 17 18 19 20 16 C 0.000000 17 H 1.089071 0.000000 18 C 1.515119 2.214526 0.000000 19 H 2.145559 2.487426 1.095545 0.000000 20 H 2.124818 2.574129 1.098886 1.748727 0.000000 21 C 2.558888 3.538742 1.558179 2.211012 2.183157 22 H 3.326254 4.214458 2.211001 2.367075 2.909204 23 H 3.278217 4.218046 2.183152 2.909408 2.283828 21 22 23 21 C 0.000000 22 H 1.095548 0.000000 23 H 1.098887 1.748741 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404104 -0.000063 0.418668 2 6 0 0.758521 0.694688 -0.970905 3 6 0 0.758520 -0.694530 -0.971060 4 1 0 2.199936 -0.000188 1.498198 5 1 0 0.506273 1.344762 -1.792054 6 1 0 0.506201 -1.344461 -1.792302 7 1 0 3.487515 -0.000044 0.240280 8 8 0 1.815889 -1.147918 -0.185848 9 8 0 1.815884 1.147915 -0.185579 10 6 0 -1.193929 1.364524 0.078348 11 1 0 -1.088459 2.444697 -0.012079 12 6 0 -2.109585 0.704026 -0.726620 13 1 0 -2.649193 1.244645 -1.501829 14 6 0 -2.109711 -0.703730 -0.726728 15 1 0 -2.649435 -1.244134 -1.502006 16 6 0 -1.194181 -1.364538 0.078134 17 1 0 -1.088898 -2.444711 -0.012515 18 6 0 -0.792296 -0.779249 1.416608 19 1 0 0.181159 -1.183718 1.714951 20 1 0 -1.507364 -1.142174 2.167949 21 6 0 -0.792328 0.778930 1.416778 22 1 0 0.181029 1.183357 1.715509 23 1 0 -1.507647 1.141654 2.167978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100658 1.0127363 0.9486772 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 650.5330700161 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: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of exo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000165 -0.000022 -0.000042 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668995 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 0.000007392 -0.000002359 0.000003249 2 6 -0.000006133 -0.000000568 -0.000002741 3 6 0.000002843 0.000003057 -0.000004969 4 1 -0.000000940 -0.000000592 -0.000000499 5 1 -0.000001487 0.000001257 0.000000465 6 1 -0.000001668 0.000000305 0.000001465 7 1 -0.000000354 -0.000000450 -0.000000342 8 8 -0.000000152 -0.000008701 0.000002288 9 8 -0.000000224 0.000007188 -0.000003837 10 6 0.000000846 0.000000843 0.000002966 11 1 -0.000000401 -0.000000039 -0.000001794 12 6 -0.000002888 0.000001219 -0.000001273 13 1 0.000000752 -0.000000246 -0.000000383 14 6 0.000004389 -0.000003396 0.000005858 15 1 0.000000851 -0.000000009 -0.000000670 16 6 -0.000005755 0.000002777 -0.000000883 17 1 0.000001831 0.000000407 -0.000001706 18 6 0.000001117 0.000000344 -0.000002130 19 1 0.000000991 -0.000000852 0.000002516 20 1 -0.000001810 -0.000000628 -0.000000117 21 6 0.000000298 -0.000001037 0.000002304 22 1 -0.000000551 0.000001172 -0.000001133 23 1 0.000001053 0.000000309 0.000001365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008701 RMS 0.000002657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007839 RMS 0.000001160 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00088 0.00115 0.00220 0.00483 Eigenvalues --- 0.00514 0.01369 0.01409 0.01473 0.01493 Eigenvalues --- 0.01786 0.01989 0.02303 0.02350 0.02531 Eigenvalues --- 0.02900 0.03115 0.03310 0.03338 0.03732 Eigenvalues --- 0.04111 0.04285 0.04727 0.04990 0.05274 Eigenvalues --- 0.05289 0.05448 0.05459 0.06145 0.06462 Eigenvalues --- 0.08229 0.08332 0.08879 0.09350 0.11186 Eigenvalues --- 0.11770 0.12155 0.12718 0.15491 0.16209 Eigenvalues --- 0.16908 0.18909 0.23045 0.23911 0.25533 Eigenvalues --- 0.26019 0.27572 0.28228 0.29809 0.30384 Eigenvalues --- 0.30981 0.32066 0.33295 0.33991 0.35153 Eigenvalues --- 0.35185 0.36042 0.36146 0.38810 0.38932 Eigenvalues --- 0.40749 0.40995 0.43207 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.56656 0.56355 -0.17201 0.17056 0.15030 D23 R5 D19 D15 D71 1 -0.14888 -0.13106 -0.11701 0.11461 -0.10695 RFO step: Lambda0=1.032426505D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007119 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R3 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R4 2.69176 0.00001 0.00000 0.00004 0.00004 2.69180 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R7 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R8 4.37572 0.00000 0.00000 0.00011 0.00011 4.37583 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63218 0.00000 0.00000 0.00002 0.00002 2.63220 R11 4.37616 0.00000 0.00000 -0.00020 -0.00020 4.37596 R12 4.44113 0.00000 0.00000 0.00009 0.00009 4.44122 R13 4.44145 0.00000 0.00000 -0.00030 -0.00030 4.44115 R14 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R15 2.62029 0.00000 0.00000 0.00001 0.00001 2.62030 R16 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R17 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R18 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.62030 -0.00001 0.00000 0.00000 0.00000 2.62029 R21 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R22 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R24 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R25 2.94453 0.00000 0.00000 0.00000 0.00000 2.94454 R26 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R27 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A1 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A3 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A4 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A5 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91615 A6 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A7 2.21850 0.00000 0.00000 0.00002 0.00002 2.21853 A8 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A9 1.86432 0.00000 0.00000 -0.00001 -0.00001 1.86431 A10 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A11 1.54419 0.00000 0.00000 -0.00004 -0.00004 1.54415 A12 1.86552 0.00000 0.00000 0.00005 0.00005 1.86556 A13 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A14 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A15 1.86427 0.00000 0.00000 0.00002 0.00002 1.86428 A16 1.99454 0.00000 0.00000 -0.00001 -0.00001 1.99453 A17 1.54413 0.00000 0.00000 0.00001 0.00001 1.54414 A18 1.86557 0.00000 0.00000 -0.00001 -0.00001 1.86556 A19 1.82380 0.00000 0.00000 0.00014 0.00014 1.82394 A20 1.82391 0.00000 0.00000 0.00005 0.00005 1.82396 A21 1.05548 0.00000 0.00000 0.00004 0.00004 1.05552 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86545 A24 1.73923 0.00000 0.00000 0.00001 0.00001 1.73923 A25 1.72739 0.00000 0.00000 -0.00004 -0.00004 1.72735 A26 1.63583 0.00000 0.00000 -0.00004 -0.00004 1.63579 A27 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A28 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A29 2.09874 0.00000 0.00000 0.00003 0.00003 2.09877 A30 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A31 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A32 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A33 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A34 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A35 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A36 1.72732 0.00000 0.00000 0.00002 0.00002 1.72734 A37 1.73933 0.00000 0.00000 -0.00006 -0.00006 1.73926 A38 1.63566 0.00000 0.00000 0.00010 0.00010 1.63576 A39 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A40 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09878 A41 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A42 1.91096 0.00000 0.00000 0.00003 0.00003 1.91100 A43 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87946 A44 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A45 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A46 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A47 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A48 2.15583 0.00000 0.00000 -0.00015 -0.00015 2.15568 A49 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A50 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A51 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A52 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A53 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A54 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A55 2.15565 0.00000 0.00000 0.00005 0.00005 2.15570 D1 -2.59457 0.00000 0.00000 0.00004 0.00004 -2.59453 D2 2.59456 0.00000 0.00000 -0.00003 -0.00003 2.59454 D3 -0.48238 0.00000 0.00000 0.00005 0.00005 -0.48232 D4 -1.57643 0.00000 0.00000 -0.00002 -0.00002 -1.57644 D5 1.57641 0.00000 0.00000 0.00004 0.00004 1.57646 D6 0.48236 0.00000 0.00000 -0.00003 -0.00003 0.48233 D7 1.92735 0.00000 0.00000 -0.00010 -0.00010 1.92725 D8 -2.24078 0.00000 0.00000 -0.00009 -0.00009 -2.24087 D9 -0.15825 0.00000 0.00000 -0.00009 -0.00009 -0.15834 D10 -1.92736 0.00000 0.00000 0.00013 0.00013 -1.92723 D11 2.24077 0.00000 0.00000 0.00012 0.00012 2.24088 D12 0.15824 0.00000 0.00000 0.00011 0.00011 0.15836 D13 -0.00010 0.00000 0.00000 0.00007 0.00007 -0.00002 D14 2.50760 0.00000 0.00000 0.00005 0.00005 2.50765 D15 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76580 D16 -2.50770 0.00000 0.00000 0.00006 0.00006 -2.50765 D17 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D18 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D19 1.76578 0.00000 0.00000 0.00001 0.00001 1.76579 D20 -2.00972 0.00000 0.00000 -0.00001 -0.00001 -2.00973 D21 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D22 -0.09883 0.00000 0.00000 -0.00009 -0.00009 -0.09892 D23 -2.69565 0.00000 0.00000 -0.00011 -0.00011 -2.69577 D24 1.91011 0.00000 0.00000 -0.00009 -0.00009 1.91002 D25 -3.11380 0.00000 0.00000 0.00003 0.00003 -3.11377 D26 -0.98653 0.00000 0.00000 0.00001 0.00001 -0.98653 D27 1.13271 0.00000 0.00000 0.00002 0.00002 1.13273 D28 -0.87107 0.00000 0.00000 0.00004 0.00004 -0.87103 D29 1.25620 0.00000 0.00000 0.00001 0.00001 1.25621 D30 -2.90774 0.00000 0.00000 0.00002 0.00002 -2.90772 D31 1.13511 0.00000 0.00000 0.00002 0.00002 1.13513 D32 -3.02081 0.00000 0.00000 0.00000 0.00000 -3.02081 D33 -0.90156 0.00000 0.00000 0.00001 0.00001 -0.90155 D34 0.09884 0.00000 0.00000 0.00004 0.00004 0.09888 D35 2.69576 0.00000 0.00000 0.00001 0.00001 2.69577 D36 -1.91005 0.00000 0.00000 0.00002 0.00002 -1.91003 D37 0.98647 0.00000 0.00000 0.00002 0.00002 0.98650 D38 3.11373 0.00000 0.00000 0.00002 0.00002 3.11375 D39 -1.13279 0.00000 0.00000 0.00003 0.00003 -1.13276 D40 -1.25627 0.00000 0.00000 0.00003 0.00003 -1.25624 D41 0.87099 0.00000 0.00000 0.00003 0.00003 0.87102 D42 2.90765 0.00000 0.00000 0.00004 0.00004 2.90770 D43 3.02073 0.00000 0.00000 0.00004 0.00004 3.02078 D44 -1.13520 0.00000 0.00000 0.00004 0.00004 -1.13516 D45 0.90147 0.00000 0.00000 0.00005 0.00005 0.90152 D46 -1.26794 0.00000 0.00000 0.00015 0.00015 -1.26780 D47 0.45426 0.00000 0.00000 0.00013 0.00013 0.45439 D48 1.26758 0.00000 0.00000 0.00017 0.00017 1.26774 D49 -0.45443 0.00000 0.00000 0.00002 0.00002 -0.45442 D50 -1.75992 0.00000 0.00000 0.00000 0.00000 -1.75992 D51 1.13888 0.00000 0.00000 -0.00003 -0.00003 1.13884 D52 0.09757 0.00000 0.00000 -0.00002 -0.00002 0.09755 D53 2.99637 0.00000 0.00000 -0.00006 -0.00006 2.99631 D54 2.78343 0.00000 0.00000 0.00006 0.00006 2.78349 D55 -0.60096 0.00000 0.00000 0.00003 0.00003 -0.60093 D56 -1.22211 0.00000 0.00000 -0.00008 -0.00008 -1.22219 D57 0.95872 0.00000 0.00000 -0.00008 -0.00008 0.95864 D58 2.95590 0.00000 0.00000 -0.00009 -0.00009 2.95581 D59 -3.01193 0.00000 0.00000 -0.00007 -0.00007 -3.01200 D60 -0.83110 0.00000 0.00000 -0.00007 -0.00007 -0.83118 D61 1.16608 0.00000 0.00000 -0.00008 -0.00008 1.16600 D62 0.56937 0.00000 0.00000 -0.00014 -0.00014 0.56923 D63 2.75020 0.00000 0.00000 -0.00015 -0.00015 2.75005 D64 -1.53580 0.00000 0.00000 -0.00016 -0.00016 -1.53596 D65 -2.90009 0.00000 0.00000 0.00005 0.00005 -2.90003 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D68 2.90006 0.00000 0.00000 -0.00004 -0.00004 2.90002 D69 -1.13876 0.00000 0.00000 -0.00005 -0.00005 -1.13881 D70 -2.99632 0.00000 0.00000 0.00001 0.00001 -2.99630 D71 0.60085 0.00000 0.00000 0.00007 0.00007 0.60092 D72 1.76007 0.00000 0.00000 -0.00011 -0.00011 1.75996 D73 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09753 D74 -2.78351 0.00000 0.00000 0.00002 0.00002 -2.78350 D75 -0.95850 0.00000 0.00000 -0.00014 -0.00014 -0.95863 D76 -2.95567 0.00000 0.00000 -0.00014 -0.00014 -2.95581 D77 1.22230 0.00000 0.00000 -0.00011 -0.00011 1.22219 D78 -2.74980 0.00000 0.00000 -0.00021 -0.00021 -2.75001 D79 1.53621 0.00000 0.00000 -0.00022 -0.00022 1.53599 D80 -0.56900 0.00000 0.00000 -0.00018 -0.00018 -0.56919 D81 0.83135 0.00000 0.00000 -0.00016 -0.00016 0.83120 D82 -1.16582 0.00000 0.00000 -0.00016 -0.00016 -1.16598 D83 3.01215 0.00000 0.00000 -0.00013 -0.00013 3.01202 D84 1.77148 0.00000 0.00000 -0.00019 -0.00019 1.77129 D85 -2.49197 0.00000 0.00000 -0.00022 -0.00022 -2.49219 D86 -0.42004 0.00000 0.00000 -0.00023 -0.00023 -0.42027 D87 -0.00023 0.00000 0.00000 0.00020 0.00020 -0.00003 D88 -2.16025 0.00000 0.00000 0.00023 0.00023 -2.16001 D89 2.08892 0.00000 0.00000 0.00024 0.00024 2.08916 D90 2.15971 0.00000 0.00000 0.00025 0.00025 2.15996 D91 -0.00031 0.00000 0.00000 0.00028 0.00028 -0.00002 D92 -2.03432 0.00000 0.00000 0.00029 0.00029 -2.03403 D93 -2.08946 0.00000 0.00000 0.00026 0.00026 -2.08921 D94 2.03370 0.00000 0.00000 0.00029 0.00029 2.03399 D95 -0.00031 0.00000 0.00000 0.00029 0.00029 -0.00002 D96 -1.77113 0.00000 0.00000 -0.00010 -0.00010 -1.77123 D97 0.42045 0.00000 0.00000 -0.00013 -0.00013 0.42032 D98 2.49237 0.00000 0.00000 -0.00013 -0.00013 2.49224 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-2.003884D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,10) 2.3155 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,16) 2.3158 -DE/DX = 0.0 ! ! R12 R(4,19) 2.3501 -DE/DX = 0.0 ! ! R13 R(4,22) 2.3503 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,21) 1.5151 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0883 -DE/DX = 0.0 ! ! R18 R(12,14) 1.4078 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3866 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0891 -DE/DX = 0.0 ! ! R22 R(16,18) 1.5151 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0955 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0989 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0989 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0597 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8871 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8871 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7871 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7876 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3907 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.111 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9927 -DE/DX = 0.0 ! ! A9 A(3,2,10) 106.8178 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2777 -DE/DX = 0.0 ! ! A11 A(5,2,10) 88.4757 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.8861 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1136 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9921 -DE/DX = 0.0 ! ! A15 A(2,3,16) 106.8145 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2785 -DE/DX = 0.0 ! ! A17 A(6,3,16) 88.472 -DE/DX = 0.0 ! ! A18 A(8,3,16) 106.8892 -DE/DX = 0.0 ! ! A19 A(1,4,19) 104.4959 -DE/DX = 0.0 ! ! A20 A(1,4,22) 104.5024 -DE/DX = 0.0 ! ! A21 A(19,4,22) 60.4747 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8829 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8826 -DE/DX = 0.0 ! ! A24 A(2,10,11) 99.6503 -DE/DX = 0.0 ! ! A25 A(2,10,12) 98.9723 -DE/DX = 0.0 ! ! A26 A(2,10,21) 93.7261 -DE/DX = 0.0 ! ! A27 A(11,10,12) 119.2225 -DE/DX = 0.0 ! ! A28 A(11,10,21) 115.5323 -DE/DX = 0.0 ! ! A29 A(12,10,21) 120.2492 -DE/DX = 0.0 ! ! A30 A(10,12,13) 120.2862 -DE/DX = 0.0 ! ! A31 A(10,12,14) 118.4537 -DE/DX = 0.0 ! ! A32 A(13,12,14) 119.779 -DE/DX = 0.0 ! ! A33 A(12,14,15) 119.7791 -DE/DX = 0.0 ! ! A34 A(12,14,16) 118.4546 -DE/DX = 0.0 ! ! A35 A(15,14,16) 120.2856 -DE/DX = 0.0 ! ! A36 A(3,16,14) 98.9681 -DE/DX = 0.0 ! ! A37 A(3,16,17) 99.656 -DE/DX = 0.0 ! ! A38 A(3,16,18) 93.7162 -DE/DX = 0.0 ! ! A39 A(14,16,17) 119.2215 -DE/DX = 0.0 ! ! A40 A(14,16,18) 120.2531 -DE/DX = 0.0 ! ! A41 A(17,16,18) 115.5331 -DE/DX = 0.0 ! ! A42 A(16,18,19) 109.4901 -DE/DX = 0.0 ! ! A43 A(16,18,20) 107.6878 -DE/DX = 0.0 ! ! A44 A(16,18,21) 112.73 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6688 -DE/DX = 0.0 ! ! A46 A(19,18,21) 111.6652 -DE/DX = 0.0 ! ! A47 A(20,18,21) 109.2796 -DE/DX = 0.0 ! ! A48 A(4,19,18) 123.5202 -DE/DX = 0.0 ! ! A49 A(10,21,18) 112.7312 -DE/DX = 0.0 ! ! A50 A(10,21,22) 109.4934 -DE/DX = 0.0 ! ! A51 A(10,21,23) 107.6837 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.6642 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2791 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6697 -DE/DX = 0.0 ! ! A55 A(4,22,21) 123.5098 -DE/DX = 0.0 ! ! D1 D(7,1,4,19) -148.6579 -DE/DX = 0.0 ! ! D2 D(7,1,4,22) 148.6576 -DE/DX = 0.0 ! ! D3 D(8,1,4,19) -27.6381 -DE/DX = 0.0 ! ! D4 D(8,1,4,22) -90.3227 -DE/DX = 0.0 ! ! D5 D(9,1,4,19) 90.3218 -DE/DX = 0.0 ! ! D6 D(9,1,4,22) 27.6372 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4292 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.3873 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.067 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4296 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.3865 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0666 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) -0.0055 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.6747 -DE/DX = 0.0 ! ! D15 D(5,2,3,16) -101.176 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.6808 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) -0.0006 -DE/DX = 0.0 ! ! D18 D(9,2,3,16) 115.1486 -DE/DX = 0.0 ! ! D19 D(10,2,3,6) 101.1715 -DE/DX = 0.0 ! ! D20 D(10,2,3,8) -115.1483 -DE/DX = 0.0 ! ! D21 D(10,2,3,16) 0.001 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6624 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4496 -DE/DX = 0.0 ! ! D24 D(10,2,9,1) 109.4411 -DE/DX = 0.0 ! ! D25 D(3,2,10,11) -178.4076 -DE/DX = 0.0 ! ! D26 D(3,2,10,12) -56.5242 -DE/DX = 0.0 ! ! D27 D(3,2,10,21) 64.8997 -DE/DX = 0.0 ! ! D28 D(5,2,10,11) -49.9087 -DE/DX = 0.0 ! ! D29 D(5,2,10,12) 71.9747 -DE/DX = 0.0 ! ! D30 D(5,2,10,21) -166.6014 -DE/DX = 0.0 ! ! D31 D(9,2,10,11) 65.0371 -DE/DX = 0.0 ! ! D32 D(9,2,10,12) -173.0795 -DE/DX = 0.0 ! ! D33 D(9,2,10,21) -51.6557 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6634 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.4556 -DE/DX = 0.0 ! ! D36 D(16,3,8,1) -109.4377 -DE/DX = 0.0 ! ! D37 D(2,3,16,14) 56.5208 -DE/DX = 0.0 ! ! D38 D(2,3,16,17) 178.4036 -DE/DX = 0.0 ! ! D39 D(2,3,16,18) -64.9041 -DE/DX = 0.0 ! ! D40 D(6,3,16,14) -71.9789 -DE/DX = 0.0 ! ! D41 D(6,3,16,17) 49.9039 -DE/DX = 0.0 ! ! D42 D(6,3,16,18) 166.5961 -DE/DX = 0.0 ! ! D43 D(8,3,16,14) 173.0753 -DE/DX = 0.0 ! ! D44 D(8,3,16,17) -65.0419 -DE/DX = 0.0 ! ! D45 D(8,3,16,18) 51.6504 -DE/DX = 0.0 ! ! D46 D(1,4,19,18) -72.6479 -DE/DX = 0.0 ! ! D47 D(22,4,19,18) 26.0273 -DE/DX = 0.0 ! ! D48 D(1,4,22,21) 72.6268 -DE/DX = 0.0 ! ! D49 D(19,4,22,21) -26.0372 -DE/DX = 0.0 ! ! D50 D(2,10,12,13) -100.8361 -DE/DX = 0.0 ! ! D51 D(2,10,12,14) 65.2528 -DE/DX = 0.0 ! ! D52 D(11,10,12,13) 5.5902 -DE/DX = 0.0 ! ! D53 D(11,10,12,14) 171.6791 -DE/DX = 0.0 ! ! D54 D(21,10,12,13) 159.4786 -DE/DX = 0.0 ! ! D55 D(21,10,12,14) -34.4326 -DE/DX = 0.0 ! ! D56 D(2,10,21,18) -70.0219 -DE/DX = 0.0 ! ! D57 D(2,10,21,22) 54.9306 -DE/DX = 0.0 ! ! D58 D(2,10,21,23) 169.3608 -DE/DX = 0.0 ! ! D59 D(11,10,21,18) -172.5711 -DE/DX = 0.0 ! ! D60 D(11,10,21,22) -47.6186 -DE/DX = 0.0 ! ! D61 D(11,10,21,23) 66.8116 -DE/DX = 0.0 ! ! D62 D(12,10,21,18) 32.6225 -DE/DX = 0.0 ! ! D63 D(12,10,21,22) 157.575 -DE/DX = 0.0 ! ! D64 D(12,10,21,23) -87.9948 -DE/DX = 0.0 ! ! D65 D(10,12,14,15) -166.1627 -DE/DX = 0.0 ! ! D66 D(10,12,14,16) 0.0001 -DE/DX = 0.0 ! ! D67 D(13,12,14,15) -0.0014 -DE/DX = 0.0 ! ! D68 D(13,12,14,16) 166.1614 -DE/DX = 0.0 ! ! D69 D(12,14,16,3) -65.246 -DE/DX = 0.0 ! ! D70 D(12,14,16,17) -171.6762 -DE/DX = 0.0 ! ! D71 D(12,14,16,18) 34.426 -DE/DX = 0.0 ! ! D72 D(15,14,16,3) 100.8445 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) -5.5857 -DE/DX = 0.0 ! ! D74 D(15,14,16,18) -159.4835 -DE/DX = 0.0 ! ! D75 D(3,16,18,19) -54.9178 -DE/DX = 0.0 ! ! D76 D(3,16,18,20) -169.3474 -DE/DX = 0.0 ! ! D77 D(3,16,18,21) 70.0326 -DE/DX = 0.0 ! ! D78 D(14,16,18,19) -157.5519 -DE/DX = 0.0 ! ! D79 D(14,16,18,20) 88.0184 -DE/DX = 0.0 ! ! D80 D(14,16,18,21) -32.6016 -DE/DX = 0.0 ! ! D81 D(17,16,18,19) 47.633 -DE/DX = 0.0 ! ! D82 D(17,16,18,20) -66.7966 -DE/DX = 0.0 ! ! D83 D(17,16,18,21) 172.5834 -DE/DX = 0.0 ! ! D84 D(16,18,19,4) 101.4983 -DE/DX = 0.0 ! ! D85 D(20,18,19,4) -142.7792 -DE/DX = 0.0 ! ! D86 D(21,18,19,4) -24.0667 -DE/DX = 0.0 ! ! D87 D(16,18,21,10) -0.0131 -DE/DX = 0.0 ! ! D88 D(16,18,21,22) -123.7731 -DE/DX = 0.0 ! ! D89 D(16,18,21,23) 119.6864 -DE/DX = 0.0 ! ! D90 D(19,18,21,10) 123.7425 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) -0.0175 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -116.558 -DE/DX = 0.0 ! ! D93 D(20,18,21,10) -119.7173 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 116.5226 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -0.0178 -DE/DX = 0.0 ! ! D96 D(10,21,22,4) -101.4782 -DE/DX = 0.0 ! ! D97 D(18,21,22,4) 24.0901 -DE/DX = 0.0 ! ! D98 D(23,21,22,4) 142.8021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431550 -0.001890 0.334923 2 6 0 0.740318 0.695421 -0.997378 3 6 0 0.739517 -0.693795 -0.999193 4 1 0 2.264003 -0.003217 1.420739 5 1 0 0.460819 1.346626 -1.808749 6 1 0 0.459200 -1.342594 -1.812209 7 1 0 3.508309 -0.002230 0.120001 8 8 0 1.822574 -1.148698 -0.250728 9 8 0 1.823891 1.147133 -0.247714 10 6 0 -1.175152 1.365020 0.118098 11 1 0 -1.072183 2.445246 0.025448 12 6 0 -2.117881 0.705987 -0.656235 13 1 0 -2.683086 1.247833 -1.412107 14 6 0 -2.118816 -0.701768 -0.658022 15 1 0 -2.684757 -1.240944 -1.415251 16 6 0 -1.176972 -1.364039 0.114631 17 1 0 -1.075432 -2.444156 0.019182 18 6 0 -0.729722 -0.780589 1.439448 19 1 0 0.253034 -1.185937 1.704218 20 1 0 -1.419182 -1.144046 2.214105 21 6 0 -0.728857 0.777589 1.441481 22 1 0 0.254276 1.181136 1.707610 23 1 0 -1.418158 1.139780 2.216874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263081 0.000000 3 C 2.263089 1.389218 0.000000 4 H 1.098668 2.942278 2.942283 0.000000 5 H 3.208989 1.077270 2.212775 3.937403 0.000000 6 H 3.209023 2.212800 1.077271 3.937410 2.689223 7 H 1.097999 3.065457 3.065464 1.800061 3.850544 8 O 1.424432 2.264848 1.392892 2.073834 3.241674 9 O 1.424419 1.392899 2.264863 2.073823 2.081969 10 C 3.863128 2.315529 3.025395 3.923867 2.527742 11 H 4.284903 2.719047 3.766394 4.367143 2.630844 12 C 4.709651 2.878506 3.200271 4.900786 2.896274 13 H 5.547379 3.492399 3.956593 5.836422 3.170366 14 C 4.709735 3.200305 2.878634 4.900850 3.489214 15 H 5.547518 3.956674 3.492582 5.836526 4.092066 16 C 3.863342 3.025548 2.315764 3.924037 3.705328 17 H 4.285240 3.766602 2.719355 4.367422 4.480115 18 C 3.438021 3.205892 2.848362 3.093065 4.061184 19 H 2.832467 3.327999 2.790574 2.350146 4.335665 20 H 4.434409 4.284939 3.897178 3.936594 5.091287 21 C 3.438056 2.848378 3.205930 3.093105 3.507582 22 H 2.832727 2.790899 3.328304 2.350317 3.526306 23 H 4.434569 3.897164 4.284933 3.936824 4.447357 6 7 8 9 10 6 H 0.000000 7 H 3.850595 0.000000 8 O 2.081972 2.072084 0.000000 9 O 3.241723 2.072080 2.295833 0.000000 10 C 3.705181 4.878953 3.929525 3.029117 0.000000 11 H 4.479938 5.194226 4.623020 3.185429 1.089070 12 C 3.489170 5.723472 4.373954 3.987364 1.386599 13 H 4.091986 6.499491 5.233844 4.656049 2.151540 14 C 2.896373 5.723567 3.987504 4.373984 2.400933 15 H 3.170548 6.499652 4.656249 5.233924 3.379514 16 C 2.527891 4.879182 3.029378 3.929689 2.729062 17 H 2.631070 5.194599 3.185828 4.623275 3.811765 18 C 3.507515 4.506406 3.083247 3.617122 2.558909 19 H 3.525948 3.808901 2.507321 3.423573 3.326090 20 H 4.447353 5.474412 4.072395 4.672000 3.278446 21 C 4.061177 4.506440 3.617174 3.083256 1.515123 22 H 4.335935 3.809146 3.423853 2.507617 2.145606 23 H 5.091185 5.474590 4.672101 4.072484 2.124770 11 12 13 14 15 11 H 0.000000 12 C 2.140841 0.000000 13 H 2.468881 1.088299 0.000000 14 C 3.386188 1.407756 2.165176 0.000000 15 H 4.273641 2.165177 2.488779 1.088299 0.000000 16 C 3.811769 2.400948 3.379524 1.386602 2.151536 17 H 4.889407 3.386191 4.273631 2.140835 2.468855 18 C 3.538741 2.920408 4.007679 2.516977 3.490471 19 H 4.214256 3.843482 4.924989 3.382347 4.285409 20 H 4.218251 3.485635 4.524152 2.989015 3.844905 21 C 2.214521 2.516929 3.490430 2.920342 4.007610 22 H 2.487395 3.382405 4.285461 3.843580 4.925103 23 H 2.574157 2.988736 3.844635 3.485290 4.523765 16 17 18 19 20 16 C 0.000000 17 H 1.089071 0.000000 18 C 1.515119 2.214526 0.000000 19 H 2.145559 2.487426 1.095545 0.000000 20 H 2.124818 2.574129 1.098886 1.748727 0.000000 21 C 2.558888 3.538742 1.558179 2.211012 2.183157 22 H 3.326254 4.214458 2.211001 2.367075 2.909204 23 H 3.278217 4.218046 2.183152 2.909408 2.283828 21 22 23 21 C 0.000000 22 H 1.095548 0.000000 23 H 1.098887 1.748741 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404104 -0.000063 0.418668 2 6 0 0.758521 0.694688 -0.970905 3 6 0 0.758520 -0.694530 -0.971060 4 1 0 2.199936 -0.000188 1.498198 5 1 0 0.506273 1.344762 -1.792054 6 1 0 0.506201 -1.344461 -1.792302 7 1 0 3.487515 -0.000044 0.240280 8 8 0 1.815889 -1.147918 -0.185848 9 8 0 1.815884 1.147915 -0.185579 10 6 0 -1.193929 1.364524 0.078348 11 1 0 -1.088459 2.444697 -0.012079 12 6 0 -2.109585 0.704026 -0.726620 13 1 0 -2.649193 1.244645 -1.501829 14 6 0 -2.109711 -0.703730 -0.726728 15 1 0 -2.649435 -1.244134 -1.502006 16 6 0 -1.194181 -1.364538 0.078134 17 1 0 -1.088898 -2.444711 -0.012515 18 6 0 -0.792296 -0.779249 1.416608 19 1 0 0.181159 -1.183718 1.714951 20 1 0 -1.507364 -1.142174 2.167949 21 6 0 -0.792328 0.778930 1.416778 22 1 0 0.181029 1.183357 1.715509 23 1 0 -1.507647 1.141654 2.167978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100658 1.0127363 0.9486772 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53238 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25126 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42705 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52642 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88535 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26202 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44810 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86687 2.87995 2.94457 Alpha virt. eigenvalues -- 3.10576 3.13120 4.00623 4.10577 4.12766 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37017 4.44858 Alpha virt. eigenvalues -- 4.48934 4.64965 4.87451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 2 2S 0.00014 0.00032 0.04864 -0.00058 0.00000 3 2PX -0.00006 -0.00015 -0.00077 -0.00008 0.00000 4 2PY -0.00039 0.00017 0.00000 0.00000 0.00008 5 2PZ -0.00008 -0.00019 -0.00067 -0.00010 0.00000 6 3S -0.00114 -0.00262 -0.01350 0.00274 0.00001 7 3PX 0.00017 0.00039 0.00060 -0.00136 0.00000 8 3PY 0.00104 -0.00046 0.00000 0.00000 0.00025 9 3PZ 0.00023 0.00053 -0.00001 -0.00099 0.00000 10 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00016 0.00036 -0.00875 0.00003 0.00000 12 4ZZ 0.00004 0.00009 -0.00878 0.00002 0.00000 13 4XY 0.00012 -0.00005 0.00000 0.00000 0.00002 14 4XZ 0.00004 0.00009 0.00006 0.00025 0.00000 15 4YZ 0.00015 -0.00007 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00001 -0.00012 0.70338 -0.70102 17 2S -0.00006 0.00031 -0.00038 0.03467 -0.03554 18 2PX -0.00013 0.00023 0.00006 0.00041 -0.00036 19 2PY -0.00004 0.00015 0.00014 0.00024 0.00010 20 2PZ -0.00010 0.00018 0.00002 0.00060 -0.00067 21 3S 0.00107 -0.00199 0.00089 -0.00720 0.01898 22 3PX 0.00074 -0.00082 0.00066 0.00005 0.00024 23 3PY 0.00018 -0.00062 -0.00057 -0.00046 -0.00480 24 3PZ 0.00071 -0.00065 0.00080 -0.00081 0.00264 25 4XX -0.00008 0.00010 0.00007 -0.00640 0.00610 26 4YY -0.00014 0.00006 -0.00003 -0.00646 0.00588 27 4ZZ -0.00005 0.00004 -0.00003 -0.00636 0.00603 28 4XY -0.00001 0.00008 -0.00004 0.00009 0.00002 29 4XZ -0.00004 0.00006 0.00018 0.00019 -0.00019 30 4YZ 0.00000 0.00007 0.00000 -0.00007 0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70068 0.70372 32 2S 0.00026 0.00017 -0.00038 0.03453 0.03567 33 2PX 0.00026 0.00006 0.00006 0.00041 0.00036 34 2PY -0.00013 -0.00007 -0.00014 -0.00024 0.00010 35 2PZ 0.00020 0.00005 0.00002 0.00060 0.00067 36 3S -0.00219 -0.00056 0.00089 -0.00712 -0.01900 37 3PX -0.00111 -0.00001 0.00066 0.00005 -0.00024 38 3PY 0.00058 0.00029 0.00057 0.00048 -0.00480 39 3PZ -0.00096 0.00008 0.00080 -0.00080 -0.00265 40 4XX 0.00012 0.00001 0.00007 -0.00638 -0.00613 41 4YY 0.00013 -0.00006 -0.00003 -0.00644 -0.00591 42 4ZZ 0.00006 -0.00001 -0.00003 -0.00633 -0.00606 43 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00002 44 4XZ 0.00007 0.00001 0.00018 0.00019 0.00019 45 4YZ -0.00005 -0.00005 0.00000 0.00007 0.00001 46 4 H 1S 0.00005 0.00010 -0.00007 -0.00013 0.00000 47 2S 0.00007 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0.00000 0.00113 181 4YY -0.00323 0.00000 0.00000 0.00000 -0.00011 182 4ZZ -0.00010 0.00000 0.00000 0.00000 -0.00006 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03034 0.05115 0.00786 0.00549 0.00438 187 2S -0.00477 0.04890 0.00646 0.00408 0.00431 188 23 H 1S 0.03402 0.02647 0.00709 0.02917 0.00062 189 2S 0.01332 0.02783 0.00655 0.02844 0.00050 181 182 183 184 185 181 4YY 0.00121 182 4ZZ -0.00011 0.00105 183 4XY 0.00000 0.00000 0.00096 184 4XZ 0.00000 0.00000 0.00000 0.00130 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 186 22 H 1S -0.00079 -0.00093 0.00195 0.00105 0.00021 187 2S -0.00101 -0.00230 0.00042 0.00029 0.00003 188 23 H 1S -0.00087 0.00098 0.00087 0.00338 0.00098 189 2S -0.00155 0.00172 0.00021 0.00078 0.00021 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.11187 0.16628 188 23 H 1S -0.00052 -0.00841 0.21529 189 2S -0.00817 -0.02546 0.11394 0.15893 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.70992 3 2PX 0.73002 4 2PY 0.53059 5 2PZ 0.72493 6 3S 0.45532 7 3PX 0.24765 8 3PY 0.09849 9 3PZ 0.23700 10 4XX 0.01406 11 4YY 0.00335 12 4ZZ 0.01373 13 4XY 0.01768 14 4XZ 0.00681 15 4YZ 0.01937 16 2 C 1S 1.99219 17 2S 0.70394 18 2PX 0.59317 19 2PY 0.75710 20 2PZ 0.65429 21 3S 0.49499 22 3PX 0.25386 23 3PY 0.17400 24 3PZ 0.26762 25 4XX -0.00742 26 4YY 0.00527 27 4ZZ -0.00003 28 4XY 0.01112 29 4XZ 0.01091 30 4YZ 0.01425 31 3 C 1S 1.99219 32 2S 0.70394 33 2PX 0.59317 34 2PY 0.75708 35 2PZ 0.65431 36 3S 0.49498 37 3PX 0.25386 38 3PY 0.17399 39 3PZ 0.26763 40 4XX -0.00743 41 4YY 0.00526 42 4ZZ -0.00003 43 4XY 0.01112 44 4XZ 0.01091 45 4YZ 0.01425 46 4 H 1S 0.54161 47 2S 0.31784 48 5 H 1S 0.52971 49 2S 0.30213 50 6 H 1S 0.52970 51 2S 0.30213 52 7 H 1S 0.54013 53 2S 0.30933 54 8 O 1S 1.99234 55 2S 0.89932 56 2PX 0.93697 57 2PY 0.96358 58 2PZ 1.01234 59 3S 1.00625 60 3PX 0.52122 61 3PY 0.55961 62 3PZ 0.56877 63 4XX 0.00128 64 4YY -0.00122 65 4ZZ -0.00484 66 4XY 0.00766 67 4XZ 0.00371 68 4YZ 0.00696 69 9 O 1S 1.99234 70 2S 0.89932 71 2PX 0.93697 72 2PY 0.96356 73 2PZ 1.01237 74 3S 1.00625 75 3PX 0.52122 76 3PY 0.55959 77 3PZ 0.56879 78 4XX 0.00128 79 4YY -0.00122 80 4ZZ -0.00484 81 4XY 0.00765 82 4XZ 0.00371 83 4YZ 0.00696 84 10 C 1S 1.99262 85 2S 0.70383 86 2PX 0.61236 87 2PY 0.72535 88 2PZ 0.68244 89 3S 0.59620 90 3PX 0.32767 91 3PY 0.24311 92 3PZ 0.25795 93 4XX -0.01515 94 4YY 0.01157 95 4ZZ -0.00535 96 4XY 0.00395 97 4XZ 0.00662 98 4YZ 0.00631 99 11 H 1S 0.53359 100 2S 0.34361 101 12 C 1S 1.99191 102 2S 0.70501 103 2PX 0.64895 104 2PY 0.74795 105 2PZ 0.68316 106 3S 0.50002 107 3PX 0.32196 108 3PY 0.20204 109 3PZ 0.30109 110 4XX -0.01176 111 4YY 0.00155 112 4ZZ -0.00528 113 4XY 0.00869 114 4XZ 0.00540 115 4YZ 0.00997 116 13 H 1S 0.53307 117 2S 0.35110 118 14 C 1S 1.99191 119 2S 0.70501 120 2PX 0.64894 121 2PY 0.74796 122 2PZ 0.68315 123 3S 0.50002 124 3PX 0.32198 125 3PY 0.20202 126 3PZ 0.30110 127 4XX -0.01176 128 4YY 0.00154 129 4ZZ -0.00528 130 4XY 0.00869 131 4XZ 0.00540 132 4YZ 0.00997 133 15 H 1S 0.53307 134 2S 0.35110 135 16 C 1S 1.99262 136 2S 0.70384 137 2PX 0.61235 138 2PY 0.72536 139 2PZ 0.68244 140 3S 0.59618 141 3PX 0.32769 142 3PY 0.24310 143 3PZ 0.25796 144 4XX -0.01515 145 4YY 0.01157 146 4ZZ -0.00535 147 4XY 0.00395 148 4XZ 0.00662 149 4YZ 0.00631 150 17 H 1S 0.53359 151 2S 0.34361 152 18 C 1S 1.99220 153 2S 0.68132 154 2PX 0.72499 155 2PY 0.68460 156 2PZ 0.69614 157 3S 0.58935 158 3PX 0.33284 159 3PY 0.27010 160 3PZ 0.28727 161 4XX 0.00505 162 4YY -0.00217 163 4ZZ -0.00062 164 4XY 0.00716 165 4XZ 0.00968 166 4YZ 0.00762 167 19 H 1S 0.53199 168 2S 0.32146 169 20 H 1S 0.52953 170 2S 0.32409 171 21 C 1S 1.99220 172 2S 0.68132 173 2PX 0.72499 174 2PY 0.68460 175 2PZ 0.69614 176 3S 0.58935 177 3PX 0.33283 178 3PY 0.27009 179 3PZ 0.28728 180 4XX 0.00505 181 4YY -0.00217 182 4ZZ -0.00062 183 4XY 0.00716 184 4XZ 0.00969 185 4YZ 0.00762 186 22 H 1S 0.53199 187 2S 0.32148 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669061 -0.058176 -0.058175 0.360622 0.005649 0.005649 2 C -0.058176 4.923718 0.490230 0.004888 0.381033 -0.042178 3 C -0.058175 0.490230 4.923710 0.004888 -0.042178 0.381030 4 H 0.360622 0.004888 0.004888 0.665543 -0.000394 -0.000394 5 H 0.005649 0.381033 -0.042178 -0.000394 0.540700 -0.000191 6 H 0.005649 -0.042178 0.381030 -0.000394 -0.000191 0.540688 7 H 0.366226 0.003982 0.003983 -0.072754 0.000081 0.000081 8 O 0.255654 -0.039179 0.230654 -0.050944 0.002500 -0.036732 9 O 0.255658 0.230646 -0.039176 -0.050946 -0.036733 0.002500 10 C 0.000260 0.109658 -0.006324 0.000715 -0.018630 0.001041 11 H -0.000038 -0.008904 0.001100 0.000009 -0.000381 -0.000034 12 C -0.000126 -0.016904 -0.022838 -0.000062 -0.004215 0.002107 13 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 14 C -0.000126 -0.022829 -0.016882 -0.000062 0.002105 -0.004213 15 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 16 C 0.000260 -0.006323 0.109638 0.000714 0.001041 -0.018619 17 H -0.000038 0.001099 -0.008898 0.000009 -0.000034 -0.000379 18 C -0.000448 -0.014418 -0.004114 0.000523 0.000286 0.000460 19 H -0.000292 0.000553 -0.010514 -0.001805 -0.000050 0.000522 20 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 21 C -0.000448 -0.004125 -0.014423 0.000521 0.000461 0.000286 22 H -0.000291 -0.010502 0.000553 -0.001802 0.000522 -0.000050 23 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 7 8 9 10 11 12 1 C 0.366226 0.255654 0.255658 0.000260 -0.000038 -0.000126 2 C 0.003982 -0.039179 0.230646 0.109658 -0.008904 -0.016904 3 C 0.003983 0.230654 -0.039176 -0.006324 0.001100 -0.022838 4 H -0.072754 -0.050944 -0.050946 0.000715 0.000009 -0.000062 5 H 0.000081 0.002500 -0.036733 -0.018630 -0.000381 -0.004215 6 H 0.000081 -0.036732 0.002500 0.001041 -0.000034 0.002107 7 H 0.618304 -0.035472 -0.035472 -0.000074 0.000000 0.000006 8 O -0.035472 8.190552 -0.042486 -0.000389 -0.000011 0.000474 9 O -0.035472 -0.042486 8.190570 -0.010798 0.000524 0.000580 10 C -0.000074 -0.000389 -0.010798 4.999282 0.361914 0.553410 11 H 0.000000 -0.000011 0.000524 0.361914 0.613632 -0.042416 12 C 0.000006 0.000474 0.000580 0.553410 -0.042416 4.906262 13 H 0.000000 0.000001 -0.000014 -0.052128 -0.007995 0.367131 14 C 0.000006 0.000580 0.000474 -0.043942 0.007379 0.509920 15 H 0.000000 -0.000014 0.000001 0.006077 -0.000145 -0.051752 16 C -0.000074 -0.010792 -0.000388 -0.022711 0.000137 -0.043943 17 H 0.000000 0.000523 -0.000011 0.000137 -0.000004 0.007379 18 C 0.000065 -0.004501 0.000320 -0.033020 0.005215 -0.031232 19 H 0.000259 0.013085 0.000124 0.001387 -0.000156 0.001074 20 H -0.000002 0.000029 -0.000028 0.002385 -0.000112 0.001687 21 C 0.000066 0.000321 -0.004494 0.374473 -0.051200 -0.023518 22 H 0.000259 0.000124 0.013074 -0.033812 -0.000667 0.003493 23 H -0.000002 -0.000028 0.000029 -0.039437 -0.000656 -0.005865 13 14 15 16 17 18 1 C 0.000000 -0.000126 0.000000 0.000260 -0.000038 -0.000448 2 C 0.000631 -0.022829 -0.000074 -0.006323 0.001099 -0.014418 3 C -0.000074 -0.016882 0.000631 0.109638 -0.008898 -0.004114 4 H 0.000000 -0.000062 0.000000 0.000714 0.000009 0.000523 5 H 0.000298 0.002105 0.000020 0.001041 -0.000034 0.000286 6 H 0.000020 -0.004213 0.000298 -0.018619 -0.000379 0.000460 7 H 0.000000 0.000006 0.000000 -0.000074 0.000000 0.000065 8 O 0.000001 0.000580 -0.000014 -0.010792 0.000523 -0.004501 9 O -0.000014 0.000474 0.000001 -0.000388 -0.000011 0.000320 10 C -0.052128 -0.043942 0.006077 -0.022711 0.000137 -0.033020 11 H -0.007995 0.007379 -0.000145 0.000137 -0.000004 0.005215 12 C 0.367131 0.509920 -0.051752 -0.043943 0.007379 -0.031232 13 H 0.624220 -0.051750 -0.007408 0.006077 -0.000145 -0.000156 14 C -0.051750 4.906192 0.367129 0.553445 -0.042415 -0.023519 15 H -0.007408 0.367129 0.624220 -0.052126 -0.007995 0.005698 16 C 0.006077 0.553445 -0.052126 4.999243 0.361913 0.374479 17 H -0.000145 -0.042415 -0.007995 0.361913 0.613634 -0.051201 18 C -0.000156 -0.023519 0.005698 0.374479 -0.051201 5.060594 19 H 0.000017 0.003492 -0.000199 -0.033821 -0.000665 0.352742 20 H -0.000001 -0.005860 -0.000050 -0.039431 -0.000657 0.375819 21 C 0.005698 -0.031230 -0.000156 -0.033026 0.005215 0.333679 22 H -0.000199 0.001073 0.000017 0.001390 -0.000156 -0.027676 23 H -0.000050 0.001689 -0.000001 0.002383 -0.000112 -0.034060 19 20 21 22 23 1 C -0.000292 -0.000014 -0.000448 -0.000291 -0.000014 2 C 0.000553 0.000341 -0.004125 -0.010502 0.002064 3 C -0.010514 0.002064 -0.014423 0.000553 0.000341 4 H -0.001805 0.000088 0.000521 -0.001802 0.000088 5 H -0.000050 0.000003 0.000461 0.000522 -0.000059 6 H 0.000522 -0.000059 0.000286 -0.000050 0.000003 7 H 0.000259 -0.000002 0.000066 0.000259 -0.000002 8 O 0.013085 0.000029 0.000321 0.000124 -0.000028 9 O 0.000124 -0.000028 -0.004494 0.013074 0.000029 10 C 0.001387 0.002385 0.374473 -0.033812 -0.039437 11 H -0.000156 -0.000112 -0.051200 -0.000667 -0.000656 12 C 0.001074 0.001687 -0.023518 0.003493 -0.005865 13 H 0.000017 -0.000001 0.005698 -0.000199 -0.000050 14 C 0.003492 -0.005860 -0.031230 0.001073 0.001689 15 H -0.000199 -0.000050 -0.000156 0.000017 -0.000001 16 C -0.033821 -0.039431 -0.033026 0.001390 0.002383 17 H -0.000665 -0.000657 0.005215 -0.000156 -0.000112 18 C 0.352742 0.375819 0.333679 -0.027676 -0.034060 19 H 0.605952 -0.042571 -0.027674 -0.012412 0.004405 20 H -0.042571 0.602096 -0.034061 0.004404 -0.012447 21 C -0.027674 -0.034061 5.060582 0.352750 0.375820 22 H -0.012412 0.004404 0.352750 0.605940 -0.042566 23 H 0.004405 -0.012447 0.375820 -0.042566 0.602092 Mulliken charges: 1 1 C 0.199148 2 C 0.074768 3 C 0.074775 4 H 0.140554 5 H 0.168164 6 H 0.168164 7 H 0.150532 8 O -0.473950 9 O -0.473953 10 C -0.149475 11 H 0.122808 12 C -0.110652 13 H 0.115826 14 C -0.110655 15 H 0.115828 16 C -0.149465 17 H 0.122801 18 C -0.285535 19 H 0.146545 20 H 0.146375 21 C -0.285518 22 H 0.146534 23 H 0.146381 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490233 2 C 0.242932 3 C 0.242939 8 O -0.473950 9 O -0.473953 10 C -0.026667 12 C 0.005174 14 C 0.005173 16 C -0.026664 18 C 0.007385 21 C 0.007397 Electronic spatial extent (au): = 1462.8813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0618 YY= -66.2573 ZZ= -61.0979 XY= 0.0000 XZ= 2.5923 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5895 YY= -1.7850 ZZ= 3.3744 XY= 0.0000 XZ= 2.5923 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3316 YYY= 0.0013 ZZZ= -4.5899 XYY= -4.5857 XXY= -0.0013 XXZ= 2.3233 XZZ= 4.2927 YZZ= -0.0004 YYZ= -4.6297 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3553 YYYY= -454.0202 ZZZZ= -400.8087 XXXY= -0.0010 XXXZ= 25.2459 YYYX= 0.0020 YYYZ= -0.0010 ZZZX= -1.4223 ZZZY= 0.0021 XXYY= -270.3071 XXZZ= -230.4608 YYZZ= -137.0169 XXYZ= -0.0021 YYXZ= 2.4750 ZZXY= 0.0007 N-N= 6.505330700161D+02 E-N=-2.466034671633D+03 KE= 4.958567672620D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026221 2 O -19.176831 29.026281 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890002 7 O -10.186414 15.884511 8 O -10.180370 15.882765 9 O -10.180193 15.889178 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107173 2.296510 13 O -1.013197 2.785731 14 O -0.829083 1.400530 15 O -0.765910 1.721693 16 O -0.733696 1.473751 17 O -0.728677 1.513932 18 O -0.643757 1.895237 19 O -0.614531 1.756567 20 O -0.603989 1.457185 21 O -0.584676 1.408521 22 O -0.532375 1.336094 23 O -0.511540 1.178842 24 O -0.494177 0.996016 25 O -0.470195 1.352492 26 O -0.446713 1.573910 27 O -0.443553 1.142970 28 O -0.441047 1.573798 29 O -0.405580 1.357445 30 O -0.397902 1.212977 31 O -0.389634 1.719165 32 O -0.384147 1.292285 33 O -0.373290 1.575083 34 O -0.355257 2.366660 35 O -0.348817 1.413659 36 O -0.328581 1.796928 37 O -0.319425 1.470128 38 O -0.317079 1.391302 39 O -0.286260 1.368446 40 O -0.198005 1.279511 41 O -0.185596 1.798752 42 V -0.006987 1.479517 43 V 0.010187 1.673716 44 V 0.083786 0.940061 45 V 0.112325 0.984482 46 V 0.119133 1.770265 47 V 0.122470 1.842773 48 V 0.123159 1.000007 49 V 0.135170 1.073427 50 V 0.144244 1.535410 51 V 0.145258 1.041190 52 V 0.163942 1.653349 53 V 0.171443 1.388369 54 V 0.177647 1.367797 55 V 0.192700 1.270980 56 V 0.197773 2.353321 57 V 0.203001 1.219666 58 V 0.228881 1.314511 59 V 0.236119 1.143577 60 V 0.242721 1.412618 61 V 0.249114 1.439815 62 V 0.304388 1.683474 63 V 0.313628 1.479589 64 V 0.326617 1.752241 65 V 0.370137 2.525676 66 V 0.432160 1.929589 67 V 0.473979 1.814289 68 V 0.477976 1.842663 69 V 0.491400 1.616028 70 V 0.508306 2.036365 71 V 0.523168 2.095535 72 V 0.546533 2.522600 73 V 0.547872 1.755775 74 V 0.548669 2.108140 75 V 0.568906 2.371551 76 V 0.579345 2.171902 77 V 0.607435 2.323857 78 V 0.613354 1.950974 79 V 0.618226 1.942458 80 V 0.636305 2.358879 81 V 0.663088 2.521675 82 V 0.678633 2.532033 83 V 0.712831 2.399465 84 V 0.722925 2.418483 85 V 0.740942 2.512540 86 V 0.751898 2.579599 87 V 0.775363 2.174547 88 V 0.795748 2.393719 89 V 0.798773 2.614812 90 V 0.810704 2.533067 91 V 0.828474 2.500801 92 V 0.842102 2.285785 93 V 0.854432 2.766057 94 V 0.864506 2.706415 95 V 0.880606 2.597085 96 V 0.884449 2.489213 97 V 0.885198 2.710889 98 V 0.887090 2.868396 99 V 0.898055 2.577245 100 V 0.913848 2.700569 101 V 0.937168 2.656041 102 V 0.940302 2.589405 103 V 0.951232 2.714957 104 V 1.007934 2.256293 105 V 1.014393 2.336252 106 V 1.022954 2.836216 107 V 1.027245 2.464983 108 V 1.092087 3.076088 109 V 1.099204 2.654155 110 V 1.114143 2.823590 111 V 1.149207 2.616000 112 V 1.151862 2.999917 113 V 1.189454 2.470861 114 V 1.204046 2.548153 115 V 1.251265 2.394735 116 V 1.264388 2.522620 117 V 1.367265 2.620166 118 V 1.370450 2.851767 119 V 1.398331 2.557556 120 V 1.427052 2.655215 121 V 1.432160 2.569733 122 V 1.438591 2.643770 123 V 1.475741 2.604539 124 V 1.492040 2.727365 125 V 1.526423 2.731799 126 V 1.585280 2.729108 127 V 1.639984 2.848135 128 V 1.661092 2.867843 129 V 1.720442 2.847374 130 V 1.723416 2.956415 131 V 1.758454 2.890042 132 V 1.770890 3.084042 133 V 1.794191 3.089686 134 V 1.860011 3.080349 135 V 1.877781 3.223048 136 V 1.885345 3.369073 137 V 1.908416 3.243932 138 V 1.935611 3.247707 139 V 1.958244 3.419384 140 V 1.976520 3.549602 141 V 1.978382 3.697619 142 V 1.981014 3.553492 143 V 2.000536 3.502455 144 V 2.019370 3.666410 145 V 2.041599 3.521342 146 V 2.088901 3.490924 147 V 2.120230 3.689758 148 V 2.140824 3.517901 149 V 2.160205 3.640610 150 V 2.230123 3.505981 151 V 2.254877 3.549647 152 V 2.262023 3.557635 153 V 2.279905 3.600186 154 V 2.291934 3.680138 155 V 2.309609 3.817558 156 V 2.318548 3.601907 157 V 2.371172 3.779169 158 V 2.401511 3.844985 159 V 2.434356 3.875083 160 V 2.448095 3.771430 161 V 2.451441 3.854158 162 V 2.484081 3.927516 163 V 2.522257 3.909268 164 V 2.545380 4.007319 165 V 2.598901 4.362547 166 V 2.627408 4.427883 167 V 2.645180 4.262206 168 V 2.675686 4.223211 169 V 2.692958 4.304458 170 V 2.694419 4.369064 171 V 2.736155 4.291618 172 V 2.765934 4.303060 173 V 2.803893 4.577654 174 V 2.866869 4.485899 175 V 2.879951 4.651919 176 V 2.944567 4.768122 177 V 3.105764 4.916567 178 V 3.131196 4.838741 179 V 4.006232 10.862493 180 V 4.105770 10.794580 181 V 4.127664 10.147714 182 V 4.252021 10.394664 183 V 4.268089 10.250182 184 V 4.362065 10.479349 185 V 4.370172 10.258827 186 V 4.448575 10.340568 187 V 4.489344 10.367736 188 V 4.649654 10.705343 189 V 4.874508 11.552562 Total kinetic energy from orbitals= 4.958567672620D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RB3LYP|6-31G(d)|C9H12O2|AP6715|22-J an-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,2.4315500577,-0.0018902252,0.3349229836|C,0.740318228,0.6954214107 ,-0.9973776284|C,0.7395171527,-0.6937951675,-0.9991933019|H,2.26400299 55,-0.0032167688,1.420739117|H,0.460818815,1.3466260152,-1.8087494177| H,0.4592002732,-1.3425939833,-1.8122090263|H,3.5083093325,-0.002229714 2,0.1200010561|O,1.8225736854,-1.1486976088,-0.2507276576|O,1.82389113 24,1.1471331926,-0.2477143391|C,-1.175151741,1.3650202876,0.1180977937 |H,-1.0721825122,2.445245904,0.0254480941|C,-2.1178814976,0.7059867162 ,-0.6562350641|H,-2.6830855594,1.247832838,-1.4121069372|C,-2.11881641 77,-0.7017682811,-0.6580218001|H,-2.6847569342,-1.2409437911,-1.415250 5872|C,-1.1769718761,-1.3640387678,0.114631188|H,-1.075431862,-2.44415 64721,0.0191818502|C,-0.7297222064,-0.7805889925,1.4394479141|H,0.2530 337578,-1.185936632,1.7042184348|H,-1.419182226,-1.1440456415,2.214105 1005|C,-0.7288567751,0.7775888236,1.4414811826|H,0.2542758566,1.181135 6641,1.7076101743|H,-1.418157679,1.1397801941,2.2168738706||Version=EM 64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=6.935e-009|RMSF=2.657e-00 6|Dipole=0.1111211,0.0000767,-0.102334|Quadrupole=-1.047251,-1.3270637 ,2.3743147,-0.0025877,2.0475935,-0.0060602|PG=C01 [X(C9H12O2)]||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 23 minutes 8.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 18:59:57 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of exo product transition state.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4315500577,-0.0018902252,0.3349229836 C,0,0.740318228,0.6954214107,-0.9973776284 C,0,0.7395171527,-0.6937951675,-0.9991933019 H,0,2.2640029955,-0.0032167688,1.420739117 H,0,0.460818815,1.3466260152,-1.8087494177 H,0,0.4592002732,-1.3425939833,-1.8122090263 H,0,3.5083093325,-0.0022297142,0.1200010561 O,0,1.8225736854,-1.1486976088,-0.2507276576 O,0,1.8238911324,1.1471331926,-0.2477143391 C,0,-1.175151741,1.3650202876,0.1180977937 H,0,-1.0721825122,2.445245904,0.0254480941 C,0,-2.1178814976,0.7059867162,-0.6562350641 H,0,-2.6830855594,1.247832838,-1.4121069372 C,0,-2.1188164177,-0.7017682811,-0.6580218001 H,0,-2.6847569342,-1.2409437911,-1.4152505872 C,0,-1.1769718761,-1.3640387678,0.114631188 H,0,-1.075431862,-2.4441564721,0.0191818502 C,0,-0.7297222064,-0.7805889925,1.4394479141 H,0,0.2530337578,-1.185936632,1.7042184348 H,0,-1.419182226,-1.1440456415,2.2141051005 C,0,-0.7288567751,0.7775888236,1.4414811826 H,0,0.2542758566,1.1811356641,1.7076101743 H,0,-1.418157679,1.1397801941,2.2168738706 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4244 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.3158 calculate D2E/DX2 analytically ! ! R12 R(4,19) 2.3501 calculate D2E/DX2 analytically ! ! R13 R(4,22) 2.3503 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(10,21) 1.5151 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0883 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.4078 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3866 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0891 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.5151 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0955 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0989 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5582 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0597 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.8871 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.8871 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7871 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7876 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3907 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.111 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9927 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 106.8178 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2777 calculate D2E/DX2 analytically ! ! A11 A(5,2,10) 88.4757 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 106.8861 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1136 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9921 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 106.8145 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.2785 calculate D2E/DX2 analytically ! ! A17 A(6,3,16) 88.472 calculate D2E/DX2 analytically ! ! A18 A(8,3,16) 106.8892 calculate D2E/DX2 analytically ! ! A19 A(1,4,19) 104.4959 calculate D2E/DX2 analytically ! ! A20 A(1,4,22) 104.5024 calculate D2E/DX2 analytically ! ! A21 A(19,4,22) 60.4747 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8829 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.8826 calculate D2E/DX2 analytically ! ! A24 A(2,10,11) 99.6503 calculate D2E/DX2 analytically ! ! A25 A(2,10,12) 98.9723 calculate D2E/DX2 analytically ! ! A26 A(2,10,21) 93.7261 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 119.2225 calculate D2E/DX2 analytically ! ! A28 A(11,10,21) 115.5323 calculate D2E/DX2 analytically ! ! A29 A(12,10,21) 120.2492 calculate D2E/DX2 analytically ! ! A30 A(10,12,13) 120.2862 calculate D2E/DX2 analytically ! ! A31 A(10,12,14) 118.4537 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 119.779 calculate D2E/DX2 analytically ! ! A33 A(12,14,15) 119.7791 calculate D2E/DX2 analytically ! ! A34 A(12,14,16) 118.4546 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 120.2856 calculate D2E/DX2 analytically ! ! A36 A(3,16,14) 98.9681 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 99.656 calculate D2E/DX2 analytically ! ! A38 A(3,16,18) 93.7162 calculate D2E/DX2 analytically ! ! A39 A(14,16,17) 119.2215 calculate D2E/DX2 analytically ! ! A40 A(14,16,18) 120.2531 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 115.5331 calculate D2E/DX2 analytically ! ! A42 A(16,18,19) 109.4901 calculate D2E/DX2 analytically ! ! A43 A(16,18,20) 107.6878 calculate D2E/DX2 analytically ! ! A44 A(16,18,21) 112.73 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.6688 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 111.6652 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 109.2796 calculate D2E/DX2 analytically ! ! A48 A(4,19,18) 123.5202 calculate D2E/DX2 analytically ! ! A49 A(10,21,18) 112.7312 calculate D2E/DX2 analytically ! ! A50 A(10,21,22) 109.4934 calculate D2E/DX2 analytically ! ! A51 A(10,21,23) 107.6837 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 111.6642 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.2791 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.6697 calculate D2E/DX2 analytically ! ! A55 A(4,22,21) 123.5098 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,19) -148.6579 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,22) 148.6576 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,19) -27.6381 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,22) -90.3227 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,19) 90.3218 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,22) 27.6372 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 110.4292 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -128.3873 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -9.067 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -110.4296 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 128.3865 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 9.0666 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) -0.0055 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 143.6747 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,16) -101.176 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -143.6808 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.0006 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,16) 115.1486 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,6) 101.1715 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,8) -115.1483 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,16) 0.001 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -5.6624 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -154.4496 calculate D2E/DX2 analytically ! ! D24 D(10,2,9,1) 109.4411 calculate D2E/DX2 analytically ! ! D25 D(3,2,10,11) -178.4076 calculate D2E/DX2 analytically ! ! D26 D(3,2,10,12) -56.5242 calculate D2E/DX2 analytically ! ! D27 D(3,2,10,21) 64.8997 calculate D2E/DX2 analytically ! ! D28 D(5,2,10,11) -49.9087 calculate D2E/DX2 analytically ! ! D29 D(5,2,10,12) 71.9747 calculate D2E/DX2 analytically ! ! D30 D(5,2,10,21) -166.6014 calculate D2E/DX2 analytically ! ! D31 D(9,2,10,11) 65.0371 calculate D2E/DX2 analytically ! ! D32 D(9,2,10,12) -173.0795 calculate D2E/DX2 analytically ! ! D33 D(9,2,10,21) -51.6557 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 5.6634 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 154.4556 calculate D2E/DX2 analytically ! ! D36 D(16,3,8,1) -109.4377 calculate D2E/DX2 analytically ! ! D37 D(2,3,16,14) 56.5208 calculate D2E/DX2 analytically ! ! D38 D(2,3,16,17) 178.4036 calculate D2E/DX2 analytically ! ! D39 D(2,3,16,18) -64.9041 calculate D2E/DX2 analytically ! ! D40 D(6,3,16,14) -71.9789 calculate D2E/DX2 analytically ! ! D41 D(6,3,16,17) 49.9039 calculate D2E/DX2 analytically ! ! D42 D(6,3,16,18) 166.5961 calculate D2E/DX2 analytically ! ! D43 D(8,3,16,14) 173.0753 calculate D2E/DX2 analytically ! ! D44 D(8,3,16,17) -65.0419 calculate D2E/DX2 analytically ! ! D45 D(8,3,16,18) 51.6504 calculate D2E/DX2 analytically ! ! D46 D(1,4,19,18) -72.6479 calculate D2E/DX2 analytically ! ! D47 D(22,4,19,18) 26.0273 calculate D2E/DX2 analytically ! ! D48 D(1,4,22,21) 72.6268 calculate D2E/DX2 analytically ! ! D49 D(19,4,22,21) -26.0372 calculate D2E/DX2 analytically ! ! D50 D(2,10,12,13) -100.8361 calculate D2E/DX2 analytically ! ! D51 D(2,10,12,14) 65.2528 calculate D2E/DX2 analytically ! ! D52 D(11,10,12,13) 5.5902 calculate D2E/DX2 analytically ! ! D53 D(11,10,12,14) 171.6791 calculate D2E/DX2 analytically ! ! D54 D(21,10,12,13) 159.4786 calculate D2E/DX2 analytically ! ! D55 D(21,10,12,14) -34.4326 calculate D2E/DX2 analytically ! ! D56 D(2,10,21,18) -70.0219 calculate D2E/DX2 analytically ! ! D57 D(2,10,21,22) 54.9306 calculate D2E/DX2 analytically ! ! D58 D(2,10,21,23) 169.3608 calculate D2E/DX2 analytically ! ! D59 D(11,10,21,18) -172.5711 calculate D2E/DX2 analytically ! ! D60 D(11,10,21,22) -47.6186 calculate D2E/DX2 analytically ! ! D61 D(11,10,21,23) 66.8116 calculate D2E/DX2 analytically ! ! D62 D(12,10,21,18) 32.6225 calculate D2E/DX2 analytically ! ! D63 D(12,10,21,22) 157.575 calculate D2E/DX2 analytically ! ! D64 D(12,10,21,23) -87.9948 calculate D2E/DX2 analytically ! ! D65 D(10,12,14,15) -166.1627 calculate D2E/DX2 analytically ! ! D66 D(10,12,14,16) 0.0001 calculate D2E/DX2 analytically ! ! D67 D(13,12,14,15) -0.0014 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,16) 166.1614 calculate D2E/DX2 analytically ! ! D69 D(12,14,16,3) -65.246 calculate D2E/DX2 analytically ! ! D70 D(12,14,16,17) -171.6762 calculate D2E/DX2 analytically ! ! D71 D(12,14,16,18) 34.426 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,3) 100.8445 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) -5.5857 calculate D2E/DX2 analytically ! ! D74 D(15,14,16,18) -159.4835 calculate D2E/DX2 analytically ! ! D75 D(3,16,18,19) -54.9178 calculate D2E/DX2 analytically ! ! D76 D(3,16,18,20) -169.3474 calculate D2E/DX2 analytically ! ! D77 D(3,16,18,21) 70.0326 calculate D2E/DX2 analytically ! ! D78 D(14,16,18,19) -157.5519 calculate D2E/DX2 analytically ! ! D79 D(14,16,18,20) 88.0184 calculate D2E/DX2 analytically ! ! D80 D(14,16,18,21) -32.6016 calculate D2E/DX2 analytically ! ! D81 D(17,16,18,19) 47.633 calculate D2E/DX2 analytically ! ! D82 D(17,16,18,20) -66.7966 calculate D2E/DX2 analytically ! ! D83 D(17,16,18,21) 172.5834 calculate D2E/DX2 analytically ! ! D84 D(16,18,19,4) 101.4983 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,4) -142.7792 calculate D2E/DX2 analytically ! ! D86 D(21,18,19,4) -24.0667 calculate D2E/DX2 analytically ! ! D87 D(16,18,21,10) -0.0131 calculate D2E/DX2 analytically ! ! D88 D(16,18,21,22) -123.7731 calculate D2E/DX2 analytically ! ! D89 D(16,18,21,23) 119.6864 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,10) 123.7425 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) -0.0175 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -116.558 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,10) -119.7173 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 116.5226 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -0.0178 calculate D2E/DX2 analytically ! ! D96 D(10,21,22,4) -101.4782 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,4) 24.0901 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,4) 142.8021 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431550 -0.001890 0.334923 2 6 0 0.740318 0.695421 -0.997378 3 6 0 0.739517 -0.693795 -0.999193 4 1 0 2.264003 -0.003217 1.420739 5 1 0 0.460819 1.346626 -1.808749 6 1 0 0.459200 -1.342594 -1.812209 7 1 0 3.508309 -0.002230 0.120001 8 8 0 1.822574 -1.148698 -0.250728 9 8 0 1.823891 1.147133 -0.247714 10 6 0 -1.175152 1.365020 0.118098 11 1 0 -1.072183 2.445246 0.025448 12 6 0 -2.117881 0.705987 -0.656235 13 1 0 -2.683086 1.247833 -1.412107 14 6 0 -2.118816 -0.701768 -0.658022 15 1 0 -2.684757 -1.240944 -1.415251 16 6 0 -1.176972 -1.364039 0.114631 17 1 0 -1.075432 -2.444156 0.019182 18 6 0 -0.729722 -0.780589 1.439448 19 1 0 0.253034 -1.185937 1.704218 20 1 0 -1.419182 -1.144046 2.214105 21 6 0 -0.728857 0.777589 1.441481 22 1 0 0.254276 1.181136 1.707610 23 1 0 -1.418158 1.139780 2.216874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263081 0.000000 3 C 2.263089 1.389218 0.000000 4 H 1.098668 2.942278 2.942283 0.000000 5 H 3.208989 1.077270 2.212775 3.937403 0.000000 6 H 3.209023 2.212800 1.077271 3.937410 2.689223 7 H 1.097999 3.065457 3.065464 1.800061 3.850544 8 O 1.424432 2.264848 1.392892 2.073834 3.241674 9 O 1.424419 1.392899 2.264863 2.073823 2.081969 10 C 3.863128 2.315529 3.025395 3.923867 2.527742 11 H 4.284903 2.719047 3.766394 4.367143 2.630844 12 C 4.709651 2.878506 3.200271 4.900786 2.896274 13 H 5.547379 3.492399 3.956593 5.836422 3.170366 14 C 4.709735 3.200305 2.878634 4.900850 3.489214 15 H 5.547518 3.956674 3.492582 5.836526 4.092066 16 C 3.863342 3.025548 2.315764 3.924037 3.705328 17 H 4.285240 3.766602 2.719355 4.367422 4.480115 18 C 3.438021 3.205892 2.848362 3.093065 4.061184 19 H 2.832467 3.327999 2.790574 2.350146 4.335665 20 H 4.434409 4.284939 3.897178 3.936594 5.091287 21 C 3.438056 2.848378 3.205930 3.093105 3.507582 22 H 2.832727 2.790899 3.328304 2.350317 3.526306 23 H 4.434569 3.897164 4.284933 3.936824 4.447357 6 7 8 9 10 6 H 0.000000 7 H 3.850595 0.000000 8 O 2.081972 2.072084 0.000000 9 O 3.241723 2.072080 2.295833 0.000000 10 C 3.705181 4.878953 3.929525 3.029117 0.000000 11 H 4.479938 5.194226 4.623020 3.185429 1.089070 12 C 3.489170 5.723472 4.373954 3.987364 1.386599 13 H 4.091986 6.499491 5.233844 4.656049 2.151540 14 C 2.896373 5.723567 3.987504 4.373984 2.400933 15 H 3.170548 6.499652 4.656249 5.233924 3.379514 16 C 2.527891 4.879182 3.029378 3.929689 2.729062 17 H 2.631070 5.194599 3.185828 4.623275 3.811765 18 C 3.507515 4.506406 3.083247 3.617122 2.558909 19 H 3.525948 3.808901 2.507321 3.423573 3.326090 20 H 4.447353 5.474412 4.072395 4.672000 3.278446 21 C 4.061177 4.506440 3.617174 3.083256 1.515123 22 H 4.335935 3.809146 3.423853 2.507617 2.145606 23 H 5.091185 5.474590 4.672101 4.072484 2.124770 11 12 13 14 15 11 H 0.000000 12 C 2.140841 0.000000 13 H 2.468881 1.088299 0.000000 14 C 3.386188 1.407756 2.165176 0.000000 15 H 4.273641 2.165177 2.488779 1.088299 0.000000 16 C 3.811769 2.400948 3.379524 1.386602 2.151536 17 H 4.889407 3.386191 4.273631 2.140835 2.468855 18 C 3.538741 2.920408 4.007679 2.516977 3.490471 19 H 4.214256 3.843482 4.924989 3.382347 4.285409 20 H 4.218251 3.485635 4.524152 2.989015 3.844905 21 C 2.214521 2.516929 3.490430 2.920342 4.007610 22 H 2.487395 3.382405 4.285461 3.843580 4.925103 23 H 2.574157 2.988736 3.844635 3.485290 4.523765 16 17 18 19 20 16 C 0.000000 17 H 1.089071 0.000000 18 C 1.515119 2.214526 0.000000 19 H 2.145559 2.487426 1.095545 0.000000 20 H 2.124818 2.574129 1.098886 1.748727 0.000000 21 C 2.558888 3.538742 1.558179 2.211012 2.183157 22 H 3.326254 4.214458 2.211001 2.367075 2.909204 23 H 3.278217 4.218046 2.183152 2.909408 2.283828 21 22 23 21 C 0.000000 22 H 1.095548 0.000000 23 H 1.098887 1.748741 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404104 -0.000063 0.418668 2 6 0 0.758521 0.694688 -0.970905 3 6 0 0.758520 -0.694530 -0.971060 4 1 0 2.199936 -0.000188 1.498198 5 1 0 0.506273 1.344762 -1.792054 6 1 0 0.506201 -1.344461 -1.792302 7 1 0 3.487515 -0.000044 0.240280 8 8 0 1.815889 -1.147918 -0.185848 9 8 0 1.815884 1.147915 -0.185579 10 6 0 -1.193929 1.364524 0.078348 11 1 0 -1.088459 2.444697 -0.012079 12 6 0 -2.109585 0.704026 -0.726620 13 1 0 -2.649193 1.244645 -1.501829 14 6 0 -2.109711 -0.703730 -0.726728 15 1 0 -2.649435 -1.244134 -1.502006 16 6 0 -1.194181 -1.364538 0.078134 17 1 0 -1.088898 -2.444711 -0.012515 18 6 0 -0.792296 -0.779249 1.416608 19 1 0 0.181159 -1.183718 1.714951 20 1 0 -1.507364 -1.142174 2.167949 21 6 0 -0.792328 0.778930 1.416778 22 1 0 0.181029 1.183357 1.715509 23 1 0 -1.507647 1.141654 2.167978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100658 1.0127363 0.9486772 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.543097956051 -0.000119915902 0.791167577522 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.543097956051 -0.000119915902 0.791167577522 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.543097956051 -0.000119915902 0.791167577522 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.543097956051 -0.000119915902 0.791167577522 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.433397848905 1.312769629155 -1.834744592867 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.433397848905 1.312769629155 -1.834744592867 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.433397848905 1.312769629155 -1.834744592867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.433397848905 1.312769629155 -1.834744592867 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.433395403292 -1.312471905119 -1.835037944392 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.433395403292 -1.312471905119 -1.835037944392 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.433395403292 -1.312471905119 -1.835037944392 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.433395403292 -1.312471905119 -1.835037944392 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.157276593536 -0.000355112651 2.831184414938 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.157276593536 -0.000355112651 2.831184414938 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.956717204110 2.541232067103 -3.386491213825 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.956717204110 2.541232067103 -3.386491213825 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.956580830365 -2.540662343337 -3.386959275203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.956580830365 -2.540662343337 -3.386959275203 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.590448374764 -0.000083183576 0.454062989158 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.590448374764 -0.000083183576 0.454062989158 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.431533060764 -2.169250961884 -0.351201129387 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.431533060764 -2.169250961884 -0.351201129387 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.431533060764 -2.169250961884 -0.351201129387 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.431533060764 -2.169250961884 -0.351201129387 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.431524170668 2.169244921645 -0.350692718021 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.431524170668 2.169244921645 -0.350692718021 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.431524170668 2.169244921645 -0.350692718021 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.431524170668 2.169244921645 -0.350692718021 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.256198334585 2.578576482331 0.148055453029 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.256198334585 2.578576482331 0.148055453029 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.256198334585 2.578576482331 0.148055453029 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.256198334585 2.578576482331 0.148055453029 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.056889823297 4.619807273603 -0.022825189135 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.056889823297 4.619807273603 -0.022825189135 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -3.986537392572 1.330416627065 -1.373112865892 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -3.986537392572 1.330416627065 -1.373112865892 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -3.986537392572 1.330416627065 -1.373112865892 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -3.986537392572 1.330416627065 -1.373112865892 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -5.006249508009 2.352038243620 -2.838045743288 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -5.006249508009 2.352038243620 -2.838045743288 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -3.986775864048 -1.329857490784 -1.373317588671 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -3.986775864048 -1.329857490784 -1.373317588671 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -3.986775864048 -1.329857490784 -1.373317588671 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -3.986775864048 -1.329857490784 -1.373317588671 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -5.006707057043 -2.351072769597 -2.838380284279 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -5.006707057043 -2.351072769597 -2.838380284279 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 -2.256675009561 -2.578603002749 0.147652689296 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 -2.256675009561 -2.578603002749 0.147652689296 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 -2.256675009561 -2.578603002749 0.147652689296 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 -2.256675009561 -2.578603002749 0.147652689296 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -2.057718352751 -4.619833724971 -0.023650761855 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -2.057718352751 -4.619833724971 -0.023650761855 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -1.497223115043 -1.472567748936 2.677000965890 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -1.497223115043 -1.472567748936 2.677000965890 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -1.497223115043 -1.472567748936 2.677000965890 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -1.497223115043 -1.472567748936 2.677000965890 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.342341675244 -2.236902878581 3.240786912136 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.342341675244 -2.236902878581 3.240786912136 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -2.848505677943 -2.158396004520 4.096829482866 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -2.848505677943 -2.158396004520 4.096829482866 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -1.497282629432 1.471964532951 2.677321775752 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -1.497282629432 1.471964532951 2.677321775752 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -1.497282629432 1.471964532951 2.677321775752 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -1.497282629432 1.471964532951 2.677321775752 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.342094786188 2.236220574432 3.241841776314 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.342094786188 2.236220574432 3.241841776314 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.849040074664 2.157412932318 4.096884853444 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.849040074664 2.157412932318 4.096884853444 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 650.5330700161 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: "H:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of exo product transition state.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) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.16D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.08D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53238 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25126 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42705 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52642 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88535 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26202 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44810 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86687 2.87995 2.94457 Alpha virt. eigenvalues -- 3.10576 3.13120 4.00623 4.10577 4.12766 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37017 4.44858 Alpha virt. eigenvalues -- 4.48934 4.64965 4.87451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 2 2S 0.00014 0.00032 0.04864 -0.00058 0.00000 3 2PX -0.00006 -0.00015 -0.00077 -0.00008 0.00000 4 2PY -0.00039 0.00016 0.00000 0.00000 0.00008 5 2PZ -0.00008 -0.00019 -0.00067 -0.00010 0.00000 6 3S -0.00111 -0.00263 -0.01350 0.00274 0.00001 7 3PX 0.00017 0.00039 0.00060 -0.00136 0.00000 8 3PY 0.00105 -0.00044 0.00000 0.00000 0.00025 9 3PZ 0.00023 0.00054 -0.00001 -0.00099 0.00000 10 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00015 0.00036 -0.00875 0.00003 0.00000 12 4ZZ 0.00004 0.00009 -0.00878 0.00002 0.00000 13 4XY 0.00012 -0.00005 0.00000 0.00000 0.00002 14 4XZ 0.00004 0.00009 0.00006 0.00025 0.00000 15 4YZ 0.00015 -0.00006 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00001 -0.00012 0.70381 -0.70059 17 2S -0.00006 0.00031 -0.00038 0.03469 -0.03552 18 2PX -0.00014 0.00023 0.00006 0.00041 -0.00036 19 2PY -0.00004 0.00015 0.00014 0.00024 0.00010 20 2PZ -0.00011 0.00018 0.00002 0.00061 -0.00067 21 3S 0.00110 -0.00197 0.00089 -0.00721 0.01897 22 3PX 0.00075 -0.00081 0.00066 0.00005 0.00024 23 3PY 0.00019 -0.00061 -0.00057 -0.00046 -0.00480 24 3PZ 0.00072 -0.00064 0.00080 -0.00081 0.00264 25 4XX -0.00008 0.00010 0.00007 -0.00641 0.00610 26 4YY -0.00014 0.00005 -0.00003 -0.00646 0.00588 27 4ZZ -0.00005 0.00004 -0.00003 -0.00636 0.00603 28 4XY -0.00001 0.00008 -0.00004 0.00009 0.00002 29 4XZ -0.00004 0.00006 0.00018 0.00019 -0.00019 30 4YZ 0.00000 0.00007 0.00000 -0.00007 0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70025 0.70414 32 2S 0.00026 0.00017 -0.00038 0.03451 0.03569 33 2PX 0.00026 0.00006 0.00006 0.00041 0.00036 34 2PY -0.00013 -0.00008 -0.00014 -0.00024 0.00010 35 2PZ 0.00020 0.00005 0.00002 0.00060 0.00067 36 3S -0.00218 -0.00059 0.00089 -0.00711 -0.01901 37 3PX -0.00111 -0.00003 0.00066 0.00005 -0.00024 38 3PY 0.00057 0.00029 0.00057 0.00049 -0.00480 39 3PZ -0.00096 0.00007 0.00080 -0.00080 -0.00265 40 4XX 0.00012 0.00001 0.00007 -0.00637 -0.00613 41 4YY 0.00014 -0.00006 -0.00003 -0.00643 -0.00591 42 4ZZ 0.00006 -0.00001 -0.00003 -0.00633 -0.00606 43 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00002 44 4XZ 0.00007 0.00001 0.00018 0.00019 0.00019 45 4YZ -0.00005 -0.00005 0.00000 0.00007 0.00001 46 4 H 1S 0.00004 0.00010 -0.00007 -0.00013 0.00000 47 2S 0.00006 0.00015 0.00276 -0.00005 0.00000 48 5 H 1S 0.00001 0.00012 0.00006 -0.00026 0.00012 49 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 50 6 H 1S 0.00008 0.00009 0.00006 -0.00026 -0.00012 51 2S -0.00001 0.00012 0.00039 0.00139 0.00070 52 7 H 1S 0.00007 0.00016 -0.00018 -0.00007 0.00000 53 2S 0.00005 0.00012 0.00240 0.00015 0.00000 54 8 O 1S 0.91941 0.37437 -0.00007 -0.00003 -0.00014 55 2S 0.02381 0.00976 0.00001 0.00009 -0.00035 56 2PX -0.00024 -0.00010 -0.00009 0.00008 0.00006 57 2PY 0.00082 0.00031 0.00000 0.00004 -0.00003 58 2PZ -0.00010 -0.00002 -0.00006 0.00006 0.00002 59 3S 0.01230 0.00480 0.00114 -0.00001 0.00351 60 3PX -0.00037 -0.00003 0.00053 -0.00028 -0.00045 61 3PY 0.00032 0.00023 -0.00039 -0.00072 0.00031 62 3PZ -0.00014 -0.00005 0.00039 -0.00014 0.00008 63 4XX -0.00762 -0.00308 -0.00010 -0.00015 -0.00038 64 4YY -0.00767 -0.00317 -0.00050 -0.00004 -0.00038 65 4ZZ -0.00763 -0.00308 -0.00002 -0.00008 -0.00034 66 4XY -0.00001 0.00000 -0.00016 0.00009 0.00017 67 4XZ -0.00003 -0.00003 -0.00020 -0.00032 -0.00037 68 4YZ -0.00002 -0.00001 -0.00020 0.00004 0.00013 69 9 O 1S -0.37436 0.91941 -0.00007 -0.00003 0.00014 70 2S -0.00964 0.02386 0.00001 0.00009 0.00035 71 2PX 0.00010 -0.00024 -0.00009 0.00008 -0.00006 72 2PY 0.00035 -0.00081 0.00000 -0.00004 -0.00003 73 2PZ 0.00005 -0.00008 -0.00006 0.00006 -0.00002 74 3S -0.00515 0.01215 0.00114 0.00001 -0.00352 75 3PX 0.00023 -0.00029 0.00053 -0.00028 0.00045 76 3PY 0.00006 -0.00039 0.00039 0.00072 0.00031 77 3PZ 0.00006 -0.00014 0.00039 -0.00014 -0.00008 78 4XX 0.00312 -0.00760 -0.00010 -0.00015 0.00038 79 4YY 0.00309 -0.00770 -0.00050 -0.00004 0.00038 80 4ZZ 0.00312 -0.00761 -0.00002 -0.00008 0.00034 81 4XY -0.00001 0.00001 0.00016 -0.00009 0.00017 82 4XZ 0.00000 -0.00005 -0.00020 -0.00032 0.00037 83 4YZ -0.00001 0.00002 0.00020 -0.00004 0.00013 84 10 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 85 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 86 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 87 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 88 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 89 3S -0.00078 0.00084 -0.00079 0.00149 -0.00368 90 3PX -0.00006 -0.00011 -0.00019 0.00090 -0.00076 91 3PY 0.00037 -0.00032 0.00067 -0.00037 0.00137 92 3PZ -0.00011 -0.00021 -0.00037 0.00000 0.00002 93 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 94 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 95 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 96 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 97 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 98 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 99 11 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 100 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 101 12 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 102 2S -0.00006 0.00009 -0.00007 -0.00010 0.00006 103 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 104 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 105 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 106 3S 0.00078 -0.00087 0.00019 0.00040 0.00110 107 3PX 0.00032 -0.00033 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0.72536 139 2PZ 0.68244 140 3S 0.59618 141 3PX 0.32769 142 3PY 0.24310 143 3PZ 0.25796 144 4XX -0.01515 145 4YY 0.01157 146 4ZZ -0.00535 147 4XY 0.00395 148 4XZ 0.00662 149 4YZ 0.00631 150 17 H 1S 0.53359 151 2S 0.34361 152 18 C 1S 1.99220 153 2S 0.68132 154 2PX 0.72499 155 2PY 0.68460 156 2PZ 0.69614 157 3S 0.58935 158 3PX 0.33284 159 3PY 0.27010 160 3PZ 0.28727 161 4XX 0.00505 162 4YY -0.00217 163 4ZZ -0.00062 164 4XY 0.00716 165 4XZ 0.00968 166 4YZ 0.00762 167 19 H 1S 0.53199 168 2S 0.32146 169 20 H 1S 0.52953 170 2S 0.32410 171 21 C 1S 1.99220 172 2S 0.68132 173 2PX 0.72499 174 2PY 0.68460 175 2PZ 0.69614 176 3S 0.58935 177 3PX 0.33283 178 3PY 0.27009 179 3PZ 0.28728 180 4XX 0.00505 181 4YY -0.00217 182 4ZZ -0.00062 183 4XY 0.00716 184 4XZ 0.00969 185 4YZ 0.00762 186 22 H 1S 0.53199 187 2S 0.32148 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669061 -0.058176 -0.058175 0.360622 0.005649 0.005649 2 C -0.058176 4.923720 0.490230 0.004888 0.381033 -0.042178 3 C -0.058175 0.490230 4.923708 0.004888 -0.042178 0.381030 4 H 0.360622 0.004888 0.004888 0.665543 -0.000394 -0.000394 5 H 0.005649 0.381033 -0.042178 -0.000394 0.540700 -0.000191 6 H 0.005649 -0.042178 0.381030 -0.000394 -0.000191 0.540688 7 H 0.366226 0.003982 0.003983 -0.072754 0.000081 0.000081 8 O 0.255654 -0.039179 0.230654 -0.050944 0.002500 -0.036732 9 O 0.255658 0.230646 -0.039176 -0.050946 -0.036733 0.002500 10 C 0.000260 0.109658 -0.006324 0.000715 -0.018630 0.001041 11 H -0.000038 -0.008904 0.001100 0.000009 -0.000381 -0.000034 12 C -0.000126 -0.016904 -0.022838 -0.000062 -0.004215 0.002107 13 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 14 C -0.000126 -0.022829 -0.016882 -0.000062 0.002105 -0.004213 15 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 16 C 0.000260 -0.006323 0.109638 0.000714 0.001041 -0.018619 17 H -0.000038 0.001099 -0.008898 0.000009 -0.000034 -0.000379 18 C -0.000448 -0.014418 -0.004114 0.000523 0.000286 0.000460 19 H -0.000292 0.000553 -0.010514 -0.001805 -0.000050 0.000522 20 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 21 C -0.000448 -0.004125 -0.014423 0.000521 0.000461 0.000286 22 H -0.000291 -0.010502 0.000553 -0.001802 0.000522 -0.000050 23 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 7 8 9 10 11 12 1 C 0.366226 0.255654 0.255658 0.000260 -0.000038 -0.000126 2 C 0.003982 -0.039179 0.230646 0.109658 -0.008904 -0.016904 3 C 0.003983 0.230654 -0.039176 -0.006324 0.001100 -0.022838 4 H -0.072754 -0.050944 -0.050946 0.000715 0.000009 -0.000062 5 H 0.000081 0.002500 -0.036733 -0.018630 -0.000381 -0.004215 6 H 0.000081 -0.036732 0.002500 0.001041 -0.000034 0.002107 7 H 0.618304 -0.035472 -0.035472 -0.000074 0.000000 0.000006 8 O -0.035472 8.190552 -0.042486 -0.000389 -0.000011 0.000474 9 O -0.035472 -0.042486 8.190570 -0.010798 0.000524 0.000580 10 C -0.000074 -0.000389 -0.010798 4.999284 0.361914 0.553410 11 H 0.000000 -0.000011 0.000524 0.361914 0.613632 -0.042416 12 C 0.000006 0.000474 0.000580 0.553410 -0.042416 4.906261 13 H 0.000000 0.000001 -0.000014 -0.052128 -0.007995 0.367131 14 C 0.000006 0.000580 0.000474 -0.043942 0.007379 0.509920 15 H 0.000000 -0.000014 0.000001 0.006077 -0.000145 -0.051752 16 C -0.000074 -0.010792 -0.000388 -0.022711 0.000137 -0.043943 17 H 0.000000 0.000523 -0.000011 0.000137 -0.000004 0.007379 18 C 0.000065 -0.004501 0.000320 -0.033020 0.005215 -0.031232 19 H 0.000259 0.013085 0.000124 0.001387 -0.000156 0.001074 20 H -0.000002 0.000029 -0.000028 0.002385 -0.000112 0.001687 21 C 0.000066 0.000321 -0.004494 0.374473 -0.051200 -0.023518 22 H 0.000259 0.000124 0.013074 -0.033812 -0.000667 0.003493 23 H -0.000002 -0.000028 0.000029 -0.039437 -0.000656 -0.005865 13 14 15 16 17 18 1 C 0.000000 -0.000126 0.000000 0.000260 -0.000038 -0.000448 2 C 0.000631 -0.022829 -0.000074 -0.006323 0.001099 -0.014418 3 C -0.000074 -0.016882 0.000631 0.109638 -0.008898 -0.004114 4 H 0.000000 -0.000062 0.000000 0.000714 0.000009 0.000523 5 H 0.000298 0.002105 0.000020 0.001041 -0.000034 0.000286 6 H 0.000020 -0.004213 0.000298 -0.018619 -0.000379 0.000460 7 H 0.000000 0.000006 0.000000 -0.000074 0.000000 0.000065 8 O 0.000001 0.000580 -0.000014 -0.010792 0.000523 -0.004501 9 O -0.000014 0.000474 0.000001 -0.000388 -0.000011 0.000320 10 C -0.052128 -0.043942 0.006077 -0.022711 0.000137 -0.033020 11 H -0.007995 0.007379 -0.000145 0.000137 -0.000004 0.005215 12 C 0.367131 0.509920 -0.051752 -0.043943 0.007379 -0.031232 13 H 0.624220 -0.051750 -0.007408 0.006077 -0.000145 -0.000156 14 C -0.051750 4.906191 0.367129 0.553445 -0.042415 -0.023519 15 H -0.007408 0.367129 0.624220 -0.052126 -0.007995 0.005698 16 C 0.006077 0.553445 -0.052126 4.999242 0.361913 0.374479 17 H -0.000145 -0.042415 -0.007995 0.361913 0.613635 -0.051201 18 C -0.000156 -0.023519 0.005698 0.374479 -0.051201 5.060593 19 H 0.000017 0.003492 -0.000199 -0.033821 -0.000665 0.352742 20 H -0.000001 -0.005860 -0.000050 -0.039431 -0.000657 0.375819 21 C 0.005698 -0.031230 -0.000156 -0.033026 0.005215 0.333679 22 H -0.000199 0.001073 0.000017 0.001390 -0.000156 -0.027676 23 H -0.000050 0.001689 -0.000001 0.002383 -0.000112 -0.034060 19 20 21 22 23 1 C -0.000292 -0.000014 -0.000448 -0.000291 -0.000014 2 C 0.000553 0.000341 -0.004125 -0.010502 0.002064 3 C -0.010514 0.002064 -0.014423 0.000553 0.000341 4 H -0.001805 0.000088 0.000521 -0.001802 0.000088 5 H -0.000050 0.000003 0.000461 0.000522 -0.000059 6 H 0.000522 -0.000059 0.000286 -0.000050 0.000003 7 H 0.000259 -0.000002 0.000066 0.000259 -0.000002 8 O 0.013085 0.000029 0.000321 0.000124 -0.000028 9 O 0.000124 -0.000028 -0.004494 0.013074 0.000029 10 C 0.001387 0.002385 0.374473 -0.033812 -0.039437 11 H -0.000156 -0.000112 -0.051200 -0.000667 -0.000656 12 C 0.001074 0.001687 -0.023518 0.003493 -0.005865 13 H 0.000017 -0.000001 0.005698 -0.000199 -0.000050 14 C 0.003492 -0.005860 -0.031230 0.001073 0.001689 15 H -0.000199 -0.000050 -0.000156 0.000017 -0.000001 16 C -0.033821 -0.039431 -0.033026 0.001390 0.002383 17 H -0.000665 -0.000657 0.005215 -0.000156 -0.000112 18 C 0.352742 0.375819 0.333679 -0.027676 -0.034060 19 H 0.605952 -0.042571 -0.027674 -0.012412 0.004405 20 H -0.042571 0.602097 -0.034061 0.004404 -0.012447 21 C -0.027674 -0.034061 5.060582 0.352750 0.375820 22 H -0.012412 0.004404 0.352750 0.605940 -0.042566 23 H 0.004405 -0.012447 0.375820 -0.042566 0.602092 Mulliken charges: 1 1 C 0.199148 2 C 0.074766 3 C 0.074776 4 H 0.140553 5 H 0.168165 6 H 0.168164 7 H 0.150532 8 O -0.473949 9 O -0.473953 10 C -0.149476 11 H 0.122808 12 C -0.110652 13 H 0.115826 14 C -0.110654 15 H 0.115828 16 C -0.149464 17 H 0.122801 18 C -0.285534 19 H 0.146545 20 H 0.146375 21 C -0.285518 22 H 0.146534 23 H 0.146381 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490233 2 C 0.242931 3 C 0.242940 8 O -0.473949 9 O -0.473953 10 C -0.026669 12 C 0.005174 14 C 0.005173 16 C -0.026663 18 C 0.007385 21 C 0.007397 APT charges: 1 1 C 0.788441 2 C 0.345715 3 C 0.345753 4 H -0.070693 5 H 0.008169 6 H 0.008175 7 H -0.078351 8 O -0.678536 9 O -0.678470 10 C 0.123542 11 H -0.027086 12 C -0.099238 13 H 0.001912 14 C -0.099139 15 H 0.001911 16 C 0.123486 17 H -0.027094 18 C 0.068939 19 H -0.021292 20 H -0.041896 21 C 0.068946 22 H -0.021300 23 H -0.041895 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639398 2 C 0.353884 3 C 0.353928 8 O -0.678536 9 O -0.678470 10 C 0.096456 12 C -0.097326 14 C -0.097228 16 C 0.096392 18 C 0.005752 21 C 0.005751 Electronic spatial extent (au): = 1462.8813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0618 YY= -66.2573 ZZ= -61.0979 XY= 0.0001 XZ= 2.5923 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5895 YY= -1.7850 ZZ= 3.3744 XY= 0.0001 XZ= 2.5923 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3316 YYY= 0.0013 ZZZ= -4.5899 XYY= -4.5857 XXY= -0.0013 XXZ= 2.3233 XZZ= 4.2927 YZZ= -0.0004 YYZ= -4.6297 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3552 YYYY= -454.0203 ZZZZ= -400.8088 XXXY= -0.0010 XXXZ= 25.2459 YYYX= 0.0020 YYYZ= -0.0010 ZZZX= -1.4223 ZZZY= 0.0021 XXYY= -270.3071 XXZZ= -230.4608 YYZZ= -137.0169 XXYZ= -0.0021 YYXZ= 2.4750 ZZXY= 0.0007 N-N= 6.505330700161D+02 E-N=-2.466034666824D+03 KE= 4.958567649480D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026221 2 O -19.176831 29.026282 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.889996 7 O -10.186414 15.884518 8 O -10.180369 15.882765 9 O -10.180193 15.889178 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107173 2.296510 13 O -1.013197 2.785731 14 O -0.829083 1.400530 15 O -0.765910 1.721693 16 O -0.733696 1.473751 17 O -0.728677 1.513932 18 O -0.643757 1.895237 19 O -0.614531 1.756567 20 O -0.603989 1.457184 21 O -0.584676 1.408521 22 O -0.532375 1.336094 23 O -0.511540 1.178842 24 O -0.494177 0.996015 25 O -0.470195 1.352492 26 O -0.446713 1.573910 27 O -0.443553 1.142974 28 O -0.441047 1.573795 29 O -0.405580 1.357445 30 O -0.397902 1.212977 31 O -0.389634 1.719168 32 O -0.384146 1.292282 33 O -0.373290 1.575083 34 O -0.355257 2.366660 35 O -0.348817 1.413659 36 O -0.328581 1.796928 37 O -0.319425 1.470127 38 O -0.317079 1.391302 39 O -0.286260 1.368446 40 O -0.198005 1.279511 41 O -0.185596 1.798752 42 V -0.006987 1.479517 43 V 0.010187 1.673716 44 V 0.083786 0.940061 45 V 0.112325 0.984482 46 V 0.119133 1.770265 47 V 0.122470 1.842771 48 V 0.123159 1.000007 49 V 0.135170 1.073426 50 V 0.144244 1.535410 51 V 0.145258 1.041190 52 V 0.163942 1.653348 53 V 0.171443 1.388369 54 V 0.177647 1.367797 55 V 0.192700 1.270980 56 V 0.197773 2.353320 57 V 0.203001 1.219666 58 V 0.228881 1.314511 59 V 0.236119 1.143576 60 V 0.242721 1.412618 61 V 0.249115 1.439815 62 V 0.304388 1.683474 63 V 0.313628 1.479589 64 V 0.326617 1.752240 65 V 0.370137 2.525676 66 V 0.432160 1.929589 67 V 0.473979 1.814289 68 V 0.477976 1.842663 69 V 0.491400 1.616029 70 V 0.508306 2.036365 71 V 0.523168 2.095535 72 V 0.546533 2.522600 73 V 0.547872 1.755775 74 V 0.548669 2.108140 75 V 0.568906 2.371551 76 V 0.579346 2.171902 77 V 0.607435 2.323857 78 V 0.613354 1.950975 79 V 0.618226 1.942458 80 V 0.636305 2.358879 81 V 0.663088 2.521676 82 V 0.678633 2.532033 83 V 0.712831 2.399465 84 V 0.722925 2.418483 85 V 0.740942 2.512540 86 V 0.751898 2.579599 87 V 0.775363 2.174547 88 V 0.795748 2.393719 89 V 0.798773 2.614812 90 V 0.810704 2.533067 91 V 0.828474 2.500801 92 V 0.842102 2.285785 93 V 0.854432 2.766057 94 V 0.864506 2.706415 95 V 0.880606 2.597084 96 V 0.884449 2.489213 97 V 0.885198 2.710888 98 V 0.887090 2.868398 99 V 0.898055 2.577244 100 V 0.913848 2.700569 101 V 0.937168 2.656041 102 V 0.940302 2.589405 103 V 0.951232 2.714957 104 V 1.007934 2.256293 105 V 1.014393 2.336253 106 V 1.022954 2.836216 107 V 1.027245 2.464983 108 V 1.092087 3.076088 109 V 1.099204 2.654155 110 V 1.114143 2.823590 111 V 1.149207 2.616000 112 V 1.151862 2.999917 113 V 1.189454 2.470861 114 V 1.204046 2.548153 115 V 1.251265 2.394735 116 V 1.264388 2.522620 117 V 1.367265 2.620166 118 V 1.370450 2.851767 119 V 1.398331 2.557556 120 V 1.427052 2.655214 121 V 1.432160 2.569733 122 V 1.438591 2.643770 123 V 1.475741 2.604539 124 V 1.492040 2.727365 125 V 1.526423 2.731799 126 V 1.585280 2.729108 127 V 1.639984 2.848135 128 V 1.661092 2.867843 129 V 1.720442 2.847374 130 V 1.723416 2.956415 131 V 1.758454 2.890042 132 V 1.770890 3.084042 133 V 1.794191 3.089686 134 V 1.860011 3.080349 135 V 1.877781 3.223048 136 V 1.885345 3.369073 137 V 1.908416 3.243932 138 V 1.935611 3.247707 139 V 1.958244 3.419384 140 V 1.976520 3.549602 141 V 1.978382 3.697621 142 V 1.981014 3.553490 143 V 2.000536 3.502455 144 V 2.019370 3.666410 145 V 2.041599 3.521342 146 V 2.088901 3.490924 147 V 2.120230 3.689758 148 V 2.140824 3.517901 149 V 2.160205 3.640610 150 V 2.230123 3.505981 151 V 2.254877 3.549647 152 V 2.262023 3.557635 153 V 2.279905 3.600186 154 V 2.291934 3.680139 155 V 2.309609 3.817557 156 V 2.318549 3.601907 157 V 2.371173 3.779169 158 V 2.401511 3.844985 159 V 2.434356 3.875083 160 V 2.448095 3.771430 161 V 2.451441 3.854158 162 V 2.484081 3.927516 163 V 2.522257 3.909268 164 V 2.545380 4.007319 165 V 2.598901 4.362547 166 V 2.627408 4.427883 167 V 2.645180 4.262206 168 V 2.675686 4.223212 169 V 2.692958 4.304458 170 V 2.694419 4.369064 171 V 2.736155 4.291618 172 V 2.765934 4.303060 173 V 2.803893 4.577654 174 V 2.866869 4.485899 175 V 2.879951 4.651919 176 V 2.944567 4.768122 177 V 3.105764 4.916567 178 V 3.131196 4.838741 179 V 4.006232 10.862494 180 V 4.105770 10.794580 181 V 4.127664 10.147714 182 V 4.252021 10.394664 183 V 4.268089 10.250182 184 V 4.362065 10.479349 185 V 4.370173 10.258827 186 V 4.448576 10.340568 187 V 4.489345 10.367736 188 V 4.649654 10.705343 189 V 4.874508 11.552562 Total kinetic energy from orbitals= 4.958567649480D+02 Exact polarizability: 121.187 -0.001 96.577 6.402 -0.001 86.090 Approx polarizability: 204.009 -0.004 180.118 8.213 0.002 127.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.7924 -6.6473 0.0009 0.0010 0.0011 1.0637 Low frequencies --- 12.4450 98.5217 123.2795 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6063558 5.1133851 9.0105626 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 -- -528.7924 98.5170 123.2760 Red. masses -- 6.9480 4.2689 2.4723 Frc consts -- 1.1447 0.0244 0.0221 IR Inten -- 0.4120 0.0098 10.1052 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.18 0.00 -0.18 0.00 0.15 2 6 0.28 -0.10 -0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 3 6 0.28 0.10 -0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 4 1 0.04 0.00 0.01 0.00 0.30 0.00 -0.67 0.00 0.06 5 1 -0.23 0.15 0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 6 1 -0.23 -0.15 0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 7 1 0.04 0.00 0.01 0.00 0.18 0.00 -0.11 0.00 0.63 8 8 0.03 -0.02 0.03 0.03 0.08 0.15 0.09 0.01 -0.13 9 8 0.03 0.02 0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 10 6 -0.33 0.08 0.14 0.19 -0.06 0.01 0.01 0.00 0.03 11 1 -0.16 0.06 0.05 0.31 -0.06 0.07 0.02 0.00 0.03 12 6 -0.01 0.06 0.03 0.08 0.09 0.02 0.02 0.00 0.02 13 1 0.16 -0.01 -0.14 0.14 0.17 0.03 0.03 0.00 0.01 14 6 -0.01 -0.06 0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 15 1 0.16 0.01 -0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 16 6 -0.33 -0.08 0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 17 1 -0.16 -0.06 0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 18 6 0.00 0.00 -0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 19 1 0.03 -0.01 -0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 20 1 0.11 0.02 0.10 -0.07 -0.10 0.02 -0.06 0.01 0.02 21 6 0.00 0.00 -0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 22 1 0.03 0.01 -0.14 0.09 -0.24 0.08 -0.04 0.01 0.08 23 1 0.11 -0.02 0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 4 5 6 A A A Frequencies -- 135.1375 173.0524 200.0920 Red. masses -- 4.5144 4.0367 1.8498 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4432 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 2 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 3 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 4 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 5 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 6 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 7 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 8 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 9 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 10 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 11 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 12 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 13 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 14 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 15 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 16 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 17 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 18 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 19 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 20 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 21 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 22 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 23 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 7 8 9 A A A Frequencies -- 244.2441 278.3639 369.6553 Red. masses -- 6.9577 4.5427 3.0234 Frc consts -- 0.2445 0.2074 0.2434 IR Inten -- 0.3913 0.2553 0.6305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.13 0.00 0.05 0.00 0.00 0.01 2 6 -0.12 -0.25 0.00 0.05 0.01 0.12 -0.12 0.00 0.16 3 6 0.12 -0.25 0.00 0.05 -0.01 0.12 -0.12 0.00 0.16 4 1 0.00 -0.08 0.00 0.04 0.00 0.04 -0.05 0.00 0.00 5 1 -0.22 -0.31 -0.01 0.08 -0.03 0.07 -0.18 -0.01 0.17 6 1 0.22 -0.31 0.01 0.08 0.03 0.07 -0.18 0.01 0.17 7 1 0.00 0.35 0.00 0.14 0.00 0.13 0.01 0.00 0.07 8 8 0.31 -0.06 -0.10 0.17 0.01 -0.01 0.03 0.01 -0.03 9 8 -0.31 -0.06 0.10 0.17 -0.01 -0.01 0.03 -0.01 -0.03 10 6 -0.06 0.10 0.08 -0.05 -0.01 -0.10 -0.12 0.01 0.04 11 1 0.00 0.09 0.06 -0.08 -0.01 -0.12 -0.20 0.03 0.08 12 6 -0.02 0.12 0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 13 1 -0.02 0.14 0.05 -0.46 0.00 0.23 0.15 0.02 -0.18 14 6 0.02 0.12 -0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 15 1 0.02 0.14 -0.05 -0.46 0.00 0.23 0.15 -0.02 -0.18 16 6 0.06 0.10 -0.08 -0.05 0.01 -0.10 -0.12 -0.01 0.04 17 1 0.00 0.09 -0.06 -0.08 0.01 -0.12 -0.20 -0.03 0.08 18 6 0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 19 1 0.05 0.10 -0.06 0.01 0.00 -0.14 0.19 -0.01 -0.28 20 1 0.05 0.00 -0.07 0.02 0.01 -0.09 0.32 0.00 0.15 21 6 -0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 22 1 -0.05 0.10 0.06 0.01 0.00 -0.14 0.19 0.01 -0.28 23 1 -0.05 0.00 0.07 0.02 -0.01 -0.09 0.32 0.00 0.15 10 11 12 A A A Frequencies -- 507.8298 539.4754 592.9136 Red. masses -- 4.7172 4.0280 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5673 0.8387 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 -0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 -0.18 3 6 0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 4 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 5 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 0.24 -0.04 -0.23 6 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 -0.24 -0.04 0.23 7 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 8 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 9 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 10 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 0.11 -0.03 0.01 11 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 -0.05 -0.02 -0.02 12 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 -0.04 -0.06 0.16 13 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 -0.18 0.04 0.33 14 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.06 -0.16 15 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 0.18 0.04 -0.33 16 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 -0.10 -0.04 -0.01 17 1 0.03 -0.03 0.06 0.01 -0.05 0.10 0.05 -0.02 0.02 18 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 -0.01 0.06 -0.04 19 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 0.05 0.08 -0.25 20 1 0.10 0.10 0.06 -0.09 0.09 -0.25 0.17 0.03 0.11 21 6 0.02 0.11 0.05 0.03 0.15 0.16 0.01 0.06 0.04 22 1 -0.02 0.10 0.17 0.08 0.09 0.12 -0.05 0.08 0.25 23 1 -0.10 0.10 -0.06 0.09 0.09 0.25 -0.17 0.03 -0.11 13 14 15 A A A Frequencies -- 595.6384 707.3882 745.7606 Red. masses -- 5.4317 1.2349 5.6444 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8945 31.5974 1.8725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 2 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 3 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 4 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 5 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 6 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 7 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 8 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 9 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 10 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 11 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 12 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 13 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 14 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 15 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 16 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 17 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 18 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 19 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 20 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 21 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 22 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 23 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 16 17 18 A A A Frequencies -- 782.8876 811.9912 834.9120 Red. masses -- 1.2028 1.8120 1.4811 Frc consts -- 0.4343 0.7039 0.6083 IR Inten -- 8.7277 0.0033 19.2716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 2 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 3 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 4 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 5 1 0.36 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 6 1 0.37 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 7 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 8 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 9 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 10 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 11 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 12 6 -0.03 0.00 0.03 -0.10 0.04 0.03 -0.06 0.01 0.00 13 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 14 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 15 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 16 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 17 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 18 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 19 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 20 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 21 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 22 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.02 -0.05 23 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 19 20 21 A A A Frequencies -- 840.1776 855.6442 875.8265 Red. masses -- 2.2467 1.4309 3.2622 Frc consts -- 0.9344 0.6172 1.4743 IR Inten -- 0.0201 0.2014 20.3624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 3 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 5 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 6 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 7 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 9 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 10 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 11 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 12 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 13 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 14 6 0.05 0.01 0.05 -0.01 0.01 0.04 0.04 0.02 -0.03 15 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 16 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 17 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 18 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 19 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 20 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 21 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 22 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 23 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8021 948.6993 961.8710 Red. masses -- 2.2214 3.1662 1.2944 Frc consts -- 1.1193 1.6790 0.7056 IR Inten -- 0.6091 48.4104 1.5865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 2 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 3 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 4 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 5 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 6 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 7 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 8 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 9 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 10 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 11 1 0.05 0.11 -0.26 -0.06 -0.02 0.08 0.50 -0.07 -0.15 12 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 13 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 14 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 15 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.25 -0.10 0.20 16 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 17 1 -0.05 0.11 0.25 0.05 -0.02 -0.08 0.50 0.07 -0.15 18 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 19 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 20 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 21 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 22 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 23 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 25 26 27 A A A Frequencies -- 962.4956 1007.0870 1012.0933 Red. masses -- 1.7864 5.4127 1.7601 Frc consts -- 0.9750 3.2344 1.0622 IR Inten -- 12.9793 19.6762 7.3892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 0.02 -0.02 -0.01 3 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 4 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 5 1 -0.07 -0.04 0.01 -0.15 0.24 -0.08 -0.08 0.01 0.05 6 1 0.07 -0.04 -0.01 -0.15 -0.24 -0.08 0.08 0.01 -0.05 7 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 8 8 0.00 0.02 0.00 0.05 -0.16 0.02 0.01 0.01 0.00 9 8 0.00 0.02 0.00 0.05 0.17 0.02 -0.01 0.01 0.00 10 6 0.01 0.10 -0.02 -0.02 0.03 0.04 0.05 -0.09 -0.04 11 1 -0.13 0.11 -0.01 0.23 0.00 -0.02 -0.49 0.00 0.33 12 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 13 1 0.51 -0.13 -0.33 -0.09 0.01 0.04 0.15 -0.02 -0.27 14 6 0.03 -0.04 -0.12 0.00 -0.01 -0.03 0.08 0.06 0.05 15 1 -0.51 -0.13 0.33 -0.09 -0.01 0.04 -0.15 -0.02 0.27 16 6 -0.01 0.10 0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 17 1 0.13 0.11 0.01 0.23 0.00 -0.02 0.49 0.00 -0.34 18 6 -0.02 -0.04 0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 19 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 20 1 0.06 -0.08 0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 21 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 0.02 0.03 0.08 22 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 0.04 0.01 0.05 23 1 -0.06 -0.08 -0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 28 29 30 A A A Frequencies -- 1022.2355 1053.6321 1071.1500 Red. masses -- 2.7683 1.9941 2.0399 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1925 5.9466 96.9280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 2 6 0.01 0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 3 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 4 1 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 5 1 -0.01 0.13 0.09 0.06 0.00 0.03 0.29 0.50 0.16 6 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 0.29 -0.50 0.16 7 1 -0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 8 8 0.01 0.00 0.01 0.02 0.01 0.01 0.08 0.00 0.06 9 8 0.01 0.00 0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 10 6 0.05 0.13 -0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 11 1 0.15 0.17 0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 12 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 13 1 0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 14 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 15 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 16 6 0.05 -0.13 -0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 17 1 0.15 -0.17 0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 18 6 0.03 0.15 0.06 0.17 -0.01 -0.01 -0.01 -0.01 -0.02 19 1 0.05 0.32 0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.06 20 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 0.12 0.05 21 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 -0.01 0.01 -0.02 22 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.06 23 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 -0.12 0.05 31 32 33 A A A Frequencies -- 1095.3123 1111.4532 1158.1986 Red. masses -- 3.1553 1.7231 1.4830 Frc consts -- 2.2303 1.2541 1.1721 IR Inten -- 0.6403 0.6253 6.9885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 2 6 0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 0.01 3 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 4 1 0.00 0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 5 1 0.58 -0.12 -0.04 0.03 0.03 0.00 0.02 0.01 0.01 6 1 -0.58 -0.12 0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 7 1 0.00 0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 8 8 0.10 0.04 0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 9 8 -0.10 0.04 -0.10 0.01 0.00 0.00 0.02 0.01 -0.05 10 6 -0.02 -0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 11 1 0.04 -0.03 -0.01 0.10 0.03 0.31 0.02 0.00 0.02 12 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 13 1 0.01 0.01 -0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 14 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 15 1 -0.01 0.01 0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 16 6 0.02 -0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 17 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 0.02 0.00 0.02 18 6 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 19 1 0.01 0.05 -0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 20 1 0.05 -0.01 0.08 -0.03 -0.24 -0.11 0.01 0.03 0.02 21 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 22 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 23 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 34 35 36 A A A Frequencies -- 1184.5471 1184.7878 1206.2013 Red. masses -- 1.1408 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 46.9997 0.0020 208.2497 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 2 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 3 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 4 1 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 0.03 5 1 0.00 0.03 0.05 0.00 0.00 0.00 0.31 0.31 0.18 6 1 0.00 -0.03 0.05 0.00 0.00 -0.01 0.31 -0.31 0.18 7 1 0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 0.09 8 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 9 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 10 6 0.02 0.00 0.01 0.04 0.04 0.05 0.01 0.01 0.00 11 1 0.18 0.02 0.37 0.29 0.05 0.46 -0.10 0.00 -0.18 12 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.01 0.00 13 1 -0.17 -0.38 -0.15 -0.16 -0.36 -0.15 0.10 0.23 0.09 14 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 -0.01 0.00 15 1 -0.17 0.38 -0.15 0.16 -0.36 0.15 0.10 -0.23 0.09 16 6 0.02 0.00 0.01 -0.04 0.04 -0.05 0.01 -0.01 0.00 17 1 0.18 -0.02 0.37 -0.30 0.05 -0.46 -0.10 0.00 -0.18 18 6 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 19 1 -0.06 -0.28 -0.19 0.01 0.06 0.04 -0.02 -0.01 -0.02 20 1 0.02 0.03 0.05 0.01 0.10 0.05 0.07 0.27 0.20 21 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 22 1 -0.06 0.28 -0.19 -0.01 0.06 -0.04 -0.02 0.01 -0.02 23 1 0.02 -0.03 0.05 -0.01 0.10 -0.05 0.07 -0.27 0.20 37 38 39 A A A Frequencies -- 1208.1293 1236.3027 1298.8952 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9053 1.0632 1.0852 IR Inten -- 0.0165 22.3155 3.1960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 3 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 4 1 0.00 0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 5 1 0.02 0.03 0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 6 1 -0.02 0.03 -0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 7 1 0.00 -0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 8 8 0.02 -0.01 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 9 8 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 11 1 -0.01 0.00 -0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 13 1 0.00 0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 15 1 0.00 0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 16 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 17 1 0.01 0.00 0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 18 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 19 1 0.00 0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 20 1 0.00 -0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 21 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 22 1 0.00 0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 23 1 0.00 -0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 40 41 42 A A A Frequencies -- 1307.2839 1318.7137 1371.3563 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 3 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 4 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 5 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 6 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 7 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 8 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 11 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 12 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 13 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 14 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 15 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 16 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 17 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 18 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 19 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 20 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 21 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 22 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 23 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 43 44 45 A A A Frequencies -- 1403.4398 1453.8261 1464.5568 Red. masses -- 1.5891 2.5663 1.3329 Frc consts -- 1.8442 3.1958 1.6844 IR Inten -- 2.7744 81.0562 4.2220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 4 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 5 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 6 1 -0.01 0.00 0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 7 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 8 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 9 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 10 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 11 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 12 6 0.01 0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 13 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 14 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 15 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 16 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 17 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 18 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 19 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 20 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 21 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 22 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 23 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 46 47 48 A A A Frequencies -- 1482.8131 1521.1448 1540.2819 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0249 1.3328 6.2108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 3 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 4 1 0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 0.02 5 1 0.11 0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 -0.05 6 1 0.11 -0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 -0.05 7 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 0.08 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 11 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 -0.02 0.03 12 6 -0.02 0.11 -0.03 0.02 0.01 0.02 0.02 0.06 0.02 13 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 -0.03 -0.05 -0.02 14 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 0.02 -0.06 0.02 15 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 -0.03 0.05 -0.02 16 6 0.09 0.00 0.12 0.01 -0.01 0.01 -0.02 0.02 -0.02 17 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 0.02 0.03 18 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 0.01 -0.04 0.05 19 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 0.23 0.26 -0.34 20 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 -0.35 0.26 -0.18 21 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 0.01 0.04 0.05 22 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 0.23 -0.26 -0.34 23 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 -0.35 -0.26 -0.18 49 50 51 A A A Frequencies -- 1559.5877 1583.0530 1601.7194 Red. masses -- 2.9913 1.0961 3.6476 Frc consts -- 4.2868 1.6183 5.5135 IR Inten -- 8.0777 7.1255 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 5 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 6 1 -0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 7 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 0.08 0.17 11 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 12 6 0.07 0.22 0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 13 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 0.45 0.04 14 6 0.07 -0.22 0.05 0.00 0.00 0.00 0.16 -0.12 0.16 15 1 -0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 16 6 -0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 17 1 -0.06 0.09 -0.02 0.00 0.00 0.00 0.14 0.10 0.25 18 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 0.03 19 1 -0.14 -0.07 0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 20 1 0.28 -0.08 0.22 0.04 -0.03 0.03 0.11 -0.07 0.09 21 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 22 1 -0.14 0.07 0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 23 1 0.28 0.08 0.22 0.04 0.03 0.03 -0.11 -0.06 -0.09 52 53 54 A A A Frequencies -- 3017.4243 3020.9097 3036.3466 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5771 106.6765 72.4737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.19 0.00 0.82 -0.01 0.00 0.05 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 0.00 -0.11 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 6 -0.03 -0.02 0.04 0.00 0.00 0.00 0.02 0.02 -0.04 19 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 0.19 -0.07 0.04 20 1 0.46 0.22 -0.47 0.02 0.01 -0.01 -0.45 -0.21 0.45 21 6 0.03 -0.02 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.04 22 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 0.19 0.07 0.04 23 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 -0.45 0.21 0.45 55 56 57 A A A Frequencies -- 3061.1982 3069.1177 3087.3865 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.5027 7.6573 35.9220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.09 0.00 -0.50 0.00 0.00 0.00 0.02 0.00 -0.09 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.84 0.00 -0.15 0.00 0.00 0.00 0.05 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 0.00 0.00 0.00 -0.06 0.02 -0.01 0.06 -0.02 0.00 19 1 0.06 -0.02 0.02 0.62 -0.25 0.18 -0.60 0.24 -0.18 20 1 0.00 0.00 0.00 0.07 0.04 -0.08 -0.12 -0.07 0.14 21 6 0.00 0.00 0.00 0.06 0.02 0.01 0.06 0.02 0.00 22 1 0.06 0.02 0.02 -0.62 -0.25 -0.18 -0.60 -0.24 -0.18 23 1 0.00 0.00 0.00 -0.07 0.04 0.08 -0.12 0.07 0.14 58 59 60 A A A Frequencies -- 3153.4877 3159.2484 3171.8825 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9218 5.7963 49.5593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 11 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 12 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 13 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 14 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 15 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 16 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 17 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 20 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3185.8073 3290.9068 3307.6455 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7699 0.0856 1.5878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 3 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.18 -0.43 0.53 6 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.858151782.044581902.37657 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 -0.00003 Z -0.01599 0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.4 (Joules/Mol) 121.69918 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.37 194.43 248.98 287.89 (Kelvin) 351.41 400.50 531.85 730.65 776.18 853.07 856.99 1017.77 1072.98 1126.40 1168.27 1201.25 1208.83 1231.08 1260.12 1330.58 1364.96 1383.92 1384.81 1448.97 1456.17 1470.77 1515.94 1541.14 1575.91 1599.13 1666.39 1704.30 1704.64 1735.45 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.73 2107.17 2133.43 2188.59 2216.12 2243.90 2277.66 2304.51 4341.40 4346.41 4368.62 4404.38 4415.77 4442.06 4537.16 4545.45 4563.63 4583.66 4734.87 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.078 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 23.560 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.048 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429527D-73 -73.367009 -168.933781 Total V=0 0.690243D+16 15.839002 36.470650 Vib (Bot) 0.909441D-87 -87.041226 -200.419829 Vib (Bot) 1 0.208376D+01 0.318848 0.734176 Vib (Bot) 2 0.165645D+01 0.219178 0.504677 Vib (Bot) 3 0.150660D+01 0.177998 0.409855 Vib (Bot) 4 0.116337D+01 0.065717 0.151319 Vib (Bot) 5 0.996483D+00 -0.001530 -0.003523 Vib (Bot) 6 0.801243D+00 -0.096236 -0.221591 Vib (Bot) 7 0.691280D+00 -0.160346 -0.369210 Vib (Bot) 8 0.492626D+00 -0.307482 -0.708005 Vib (Bot) 9 0.321382D+00 -0.492978 -1.135124 Vib (Bot) 10 0.293829D+00 -0.531905 -1.224757 Vib (Bot) 11 0.253674D+00 -0.595723 -1.371704 Vib (Bot) 12 0.251813D+00 -0.598923 -1.379070 Vib (V=0) 0.146146D+03 2.164786 4.984603 Vib (V=0) 1 0.264291D+01 0.422083 0.971881 Vib (V=0) 2 0.223027D+01 0.348357 0.802121 Vib (V=0) 3 0.208740D+01 0.319606 0.735919 Vib (V=0) 4 0.176626D+01 0.247056 0.568867 Vib (V=0) 5 0.161489D+01 0.208143 0.479267 Vib (V=0) 6 0.144445D+01 0.159703 0.367730 Vib (V=0) 7 0.135315D+01 0.131347 0.302437 Vib (V=0) 8 0.120191D+01 0.079873 0.183914 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033401 0.076910 Vib (V=0) 11 0.106067D+01 0.025580 0.058901 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640674D+06 5.806637 13.370276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007361 -0.000002436 0.000003198 2 6 -0.000006193 -0.000000679 -0.000002745 3 6 0.000002892 0.000002857 -0.000005001 4 1 -0.000000949 -0.000000566 -0.000000479 5 1 -0.000001512 0.000001335 0.000000386 6 1 -0.000001655 0.000000366 0.000001512 7 1 -0.000000345 -0.000000434 -0.000000337 8 8 -0.000000229 -0.000008632 0.000002258 9 8 -0.000000028 0.000007274 -0.000003737 10 6 0.000000728 0.000000803 0.000002929 11 1 -0.000000378 0.000000056 -0.000001796 12 6 -0.000002947 0.000001042 -0.000001305 13 1 0.000000772 -0.000000225 -0.000000368 14 6 0.000004576 -0.000003358 0.000005952 15 1 0.000000874 0.000000023 -0.000000642 16 6 -0.000005920 0.000002863 -0.000000931 17 1 0.000001834 0.000000456 -0.000001702 18 6 0.000001082 0.000000311 -0.000002222 19 1 0.000001005 -0.000000837 0.000002532 20 1 -0.000001784 -0.000000609 -0.000000129 21 6 0.000000245 -0.000001153 0.000002404 22 1 -0.000000493 0.000001213 -0.000001134 23 1 0.000001064 0.000000331 0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008632 RMS 0.000002670 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007827 RMS 0.000001167 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09284 0.11253 Eigenvalues --- 0.11861 0.12445 0.12618 0.15481 0.16307 Eigenvalues --- 0.18369 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32889 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41742 0.43947 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.56542 0.56534 0.16959 -0.16958 -0.14497 D35 D15 D19 R5 D55 1 0.14494 0.11840 -0.11837 -0.11435 0.11055 Angle between quadratic step and forces= 78.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008318 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R3 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R4 2.69176 0.00001 0.00000 0.00003 0.00003 2.69179 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R8 4.37572 0.00000 0.00000 0.00018 0.00018 4.37589 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63218 0.00000 0.00000 0.00002 0.00002 2.63220 R11 4.37616 0.00000 0.00000 -0.00026 -0.00026 4.37590 R12 4.44113 0.00000 0.00000 0.00002 0.00002 4.44116 R13 4.44145 0.00000 0.00000 -0.00030 -0.00030 4.44116 R14 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R15 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R16 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R17 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R18 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.62030 -0.00001 0.00000 0.00000 0.00000 2.62029 R21 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R22 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R24 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R25 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R26 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R27 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A1 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A3 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A4 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A7 2.21850 0.00000 0.00000 0.00003 0.00003 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86432 0.00000 0.00000 -0.00003 -0.00003 1.86430 A10 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A11 1.54419 0.00000 0.00000 -0.00006 -0.00006 1.54414 A12 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A13 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A14 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A15 1.86427 0.00000 0.00000 0.00003 0.00003 1.86429 A16 1.99454 0.00000 0.00000 -0.00002 -0.00002 1.99452 A17 1.54413 0.00000 0.00000 0.00001 0.00001 1.54413 A18 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A19 1.82380 0.00000 0.00000 0.00019 0.00019 1.82398 A20 1.82391 0.00000 0.00000 0.00007 0.00007 1.82398 A21 1.05548 0.00000 0.00000 0.00005 0.00005 1.05553 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A24 1.73923 0.00000 0.00000 0.00001 0.00001 1.73924 A25 1.72739 0.00000 0.00000 -0.00006 -0.00006 1.72734 A26 1.63583 0.00000 0.00000 -0.00004 -0.00004 1.63579 A27 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A28 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A29 2.09874 0.00000 0.00000 0.00003 0.00003 2.09878 A30 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A31 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A32 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A33 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A34 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A35 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A36 1.72732 0.00000 0.00000 0.00002 0.00002 1.72733 A37 1.73933 0.00000 0.00000 -0.00009 -0.00009 1.73924 A38 1.63566 0.00000 0.00000 0.00013 0.00013 1.63578 A39 2.08081 0.00000 0.00000 0.00001 0.00001 2.08081 A40 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09878 A41 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A42 1.91096 0.00000 0.00000 0.00003 0.00003 1.91100 A43 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A44 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A45 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A46 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A47 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A48 2.15583 0.00000 0.00000 -0.00015 -0.00015 2.15568 A49 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A50 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A51 1.87943 0.00000 0.00000 0.00003 0.00003 1.87947 A52 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A53 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A54 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A55 2.15565 0.00000 0.00000 0.00002 0.00002 2.15568 D1 -2.59457 0.00000 0.00000 0.00005 0.00005 -2.59452 D2 2.59456 0.00000 0.00000 -0.00004 -0.00004 2.59452 D3 -0.48238 0.00000 0.00000 0.00006 0.00006 -0.48232 D4 -1.57643 0.00000 0.00000 -0.00003 -0.00003 -1.57646 D5 1.57641 0.00000 0.00000 0.00005 0.00005 1.57646 D6 0.48236 0.00000 0.00000 -0.00004 -0.00004 0.48232 D7 1.92735 0.00000 0.00000 -0.00015 -0.00015 1.92720 D8 -2.24078 0.00000 0.00000 -0.00014 -0.00014 -2.24092 D9 -0.15825 0.00000 0.00000 -0.00014 -0.00014 -0.15839 D10 -1.92736 0.00000 0.00000 0.00016 0.00016 -1.92720 D11 2.24077 0.00000 0.00000 0.00015 0.00015 2.24092 D12 0.15824 0.00000 0.00000 0.00015 0.00015 0.15839 D13 -0.00010 0.00000 0.00000 0.00009 0.00009 0.00000 D14 2.50760 0.00000 0.00000 0.00005 0.00005 2.50764 D15 -1.76585 0.00000 0.00000 0.00007 0.00007 -1.76578 D16 -2.50770 0.00000 0.00000 0.00006 0.00006 -2.50765 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 2.00972 0.00000 0.00000 0.00003 0.00003 2.00976 D19 1.76578 0.00000 0.00000 0.00001 0.00001 1.76578 D20 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D21 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D22 -0.09883 0.00000 0.00000 -0.00010 -0.00010 -0.09893 D23 -2.69565 0.00000 0.00000 -0.00014 -0.00014 -2.69580 D24 1.91011 0.00000 0.00000 -0.00010 -0.00010 1.91001 D25 -3.11380 0.00000 0.00000 0.00004 0.00004 -3.11376 D26 -0.98653 0.00000 0.00000 0.00002 0.00002 -0.98652 D27 1.13271 0.00000 0.00000 0.00003 0.00003 1.13274 D28 -0.87107 0.00000 0.00000 0.00004 0.00004 -0.87103 D29 1.25620 0.00000 0.00000 0.00002 0.00002 1.25621 D30 -2.90774 0.00000 0.00000 0.00003 0.00003 -2.90771 D31 1.13511 0.00000 0.00000 0.00003 0.00003 1.13514 D32 -3.02081 0.00000 0.00000 0.00000 0.00000 -3.02080 D33 -0.90156 0.00000 0.00000 0.00002 0.00002 -0.90154 D34 0.09884 0.00000 0.00000 0.00008 0.00008 0.09893 D35 2.69576 0.00000 0.00000 0.00004 0.00004 2.69580 D36 -1.91005 0.00000 0.00000 0.00004 0.00004 -1.91000 D37 0.98647 0.00000 0.00000 0.00004 0.00004 0.98652 D38 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D39 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13274 D40 -1.25627 0.00000 0.00000 0.00005 0.00005 -1.25621 D41 0.87099 0.00000 0.00000 0.00004 0.00004 0.87103 D42 2.90765 0.00000 0.00000 0.00006 0.00006 2.90771 D43 3.02073 0.00000 0.00000 0.00007 0.00007 3.02080 D44 -1.13520 0.00000 0.00000 0.00005 0.00005 -1.13514 D45 0.90147 0.00000 0.00000 0.00007 0.00007 0.90154 D46 -1.26794 0.00000 0.00000 0.00017 0.00017 -1.26777 D47 0.45426 0.00000 0.00000 0.00017 0.00017 0.45443 D48 1.26758 0.00000 0.00000 0.00019 0.00019 1.26777 D49 -0.45443 0.00000 0.00000 0.00001 0.00001 -0.45443 D50 -1.75992 0.00000 0.00000 -0.00001 -0.00001 -1.75993 D51 1.13888 0.00000 0.00000 -0.00004 -0.00004 1.13883 D52 0.09757 0.00000 0.00000 -0.00003 -0.00003 0.09754 D53 2.99637 0.00000 0.00000 -0.00007 -0.00007 2.99630 D54 2.78343 0.00000 0.00000 0.00007 0.00007 2.78350 D55 -0.60096 0.00000 0.00000 0.00003 0.00003 -0.60093 D56 -1.22211 0.00000 0.00000 -0.00007 -0.00007 -1.22219 D57 0.95872 0.00000 0.00000 -0.00008 -0.00008 0.95864 D58 2.95590 0.00000 0.00000 -0.00009 -0.00009 2.95582 D59 -3.01193 0.00000 0.00000 -0.00007 -0.00007 -3.01200 D60 -0.83110 0.00000 0.00000 -0.00007 -0.00007 -0.83118 D61 1.16608 0.00000 0.00000 -0.00008 -0.00008 1.16600 D62 0.56937 0.00000 0.00000 -0.00016 -0.00016 0.56921 D63 2.75020 0.00000 0.00000 -0.00017 -0.00017 2.75004 D64 -1.53580 0.00000 0.00000 -0.00017 -0.00017 -1.53597 D65 -2.90009 0.00000 0.00000 0.00006 0.00006 -2.90002 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D68 2.90006 0.00000 0.00000 -0.00004 -0.00004 2.90002 D69 -1.13876 0.00000 0.00000 -0.00007 -0.00007 -1.13883 D70 -2.99632 0.00000 0.00000 0.00002 0.00002 -2.99630 D71 0.60085 0.00000 0.00000 0.00008 0.00008 0.60092 D72 1.76007 0.00000 0.00000 -0.00014 -0.00014 1.75993 D73 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09753 D74 -2.78351 0.00000 0.00000 0.00001 0.00001 -2.78350 D75 -0.95850 0.00000 0.00000 -0.00014 -0.00014 -0.95864 D76 -2.95567 0.00000 0.00000 -0.00014 -0.00014 -2.95581 D77 1.22230 0.00000 0.00000 -0.00011 -0.00011 1.22219 D78 -2.74980 0.00000 0.00000 -0.00023 -0.00023 -2.75003 D79 1.53621 0.00000 0.00000 -0.00023 -0.00023 1.53598 D80 -0.56900 0.00000 0.00000 -0.00020 -0.00020 -0.56920 D81 0.83135 0.00000 0.00000 -0.00018 -0.00018 0.83118 D82 -1.16582 0.00000 0.00000 -0.00018 -0.00018 -1.16600 D83 3.01215 0.00000 0.00000 -0.00015 -0.00015 3.01200 D84 1.77148 0.00000 0.00000 -0.00024 -0.00024 1.77124 D85 -2.49197 0.00000 0.00000 -0.00026 -0.00026 -2.49223 D86 -0.42004 0.00000 0.00000 -0.00027 -0.00027 -0.42031 D87 -0.00023 0.00000 0.00000 0.00022 0.00022 0.00000 D88 -2.16025 0.00000 0.00000 0.00025 0.00025 -2.15999 D89 2.08892 0.00000 0.00000 0.00026 0.00026 2.08918 D90 2.15971 0.00000 0.00000 0.00027 0.00027 2.15999 D91 -0.00031 0.00000 0.00000 0.00030 0.00030 0.00000 D92 -2.03432 0.00000 0.00000 0.00031 0.00031 -2.03402 D93 -2.08946 0.00000 0.00000 0.00028 0.00028 -2.08919 D94 2.03370 0.00000 0.00000 0.00030 0.00030 2.03401 D95 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D96 -1.77113 0.00000 0.00000 -0.00011 -0.00011 -1.77124 D97 0.42045 0.00000 0.00000 -0.00013 -0.00013 0.42032 D98 2.49237 0.00000 0.00000 -0.00013 -0.00013 2.49224 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.246226D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,10) 2.3155 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,16) 2.3158 -DE/DX = 0.0 ! ! R12 R(4,19) 2.3501 -DE/DX = 0.0 ! ! R13 R(4,22) 2.3503 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,21) 1.5151 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0883 -DE/DX = 0.0 ! ! R18 R(12,14) 1.4078 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3866 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0891 -DE/DX = 0.0 ! ! R22 R(16,18) 1.5151 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0955 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0989 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0989 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0597 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8871 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8871 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7871 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7876 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3907 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.111 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9927 -DE/DX = 0.0 ! ! A9 A(3,2,10) 106.8178 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2777 -DE/DX = 0.0 ! ! A11 A(5,2,10) 88.4757 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.8861 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1136 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9921 -DE/DX = 0.0 ! ! A15 A(2,3,16) 106.8145 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2785 -DE/DX = 0.0 ! ! A17 A(6,3,16) 88.472 -DE/DX = 0.0 ! ! A18 A(8,3,16) 106.8892 -DE/DX = 0.0 ! ! A19 A(1,4,19) 104.4959 -DE/DX = 0.0 ! ! A20 A(1,4,22) 104.5024 -DE/DX = 0.0 ! ! A21 A(19,4,22) 60.4747 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8829 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8826 -DE/DX = 0.0 ! ! A24 A(2,10,11) 99.6503 -DE/DX = 0.0 ! ! A25 A(2,10,12) 98.9723 -DE/DX = 0.0 ! ! A26 A(2,10,21) 93.7261 -DE/DX = 0.0 ! ! A27 A(11,10,12) 119.2225 -DE/DX = 0.0 ! ! A28 A(11,10,21) 115.5323 -DE/DX = 0.0 ! ! A29 A(12,10,21) 120.2492 -DE/DX = 0.0 ! ! A30 A(10,12,13) 120.2862 -DE/DX = 0.0 ! ! A31 A(10,12,14) 118.4537 -DE/DX = 0.0 ! ! A32 A(13,12,14) 119.779 -DE/DX = 0.0 ! ! A33 A(12,14,15) 119.7791 -DE/DX = 0.0 ! ! A34 A(12,14,16) 118.4546 -DE/DX = 0.0 ! ! A35 A(15,14,16) 120.2856 -DE/DX = 0.0 ! ! A36 A(3,16,14) 98.9681 -DE/DX = 0.0 ! ! A37 A(3,16,17) 99.656 -DE/DX = 0.0 ! ! A38 A(3,16,18) 93.7162 -DE/DX = 0.0 ! ! A39 A(14,16,17) 119.2215 -DE/DX = 0.0 ! ! A40 A(14,16,18) 120.2531 -DE/DX = 0.0 ! ! A41 A(17,16,18) 115.5331 -DE/DX = 0.0 ! ! A42 A(16,18,19) 109.4901 -DE/DX = 0.0 ! ! A43 A(16,18,20) 107.6878 -DE/DX = 0.0 ! ! A44 A(16,18,21) 112.73 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6688 -DE/DX = 0.0 ! ! A46 A(19,18,21) 111.6652 -DE/DX = 0.0 ! ! A47 A(20,18,21) 109.2796 -DE/DX = 0.0 ! ! A48 A(4,19,18) 123.5202 -DE/DX = 0.0 ! ! A49 A(10,21,18) 112.7312 -DE/DX = 0.0 ! ! A50 A(10,21,22) 109.4934 -DE/DX = 0.0 ! ! A51 A(10,21,23) 107.6837 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.6642 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2791 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6697 -DE/DX = 0.0 ! ! A55 A(4,22,21) 123.5098 -DE/DX = 0.0 ! ! D1 D(7,1,4,19) -148.6579 -DE/DX = 0.0 ! ! D2 D(7,1,4,22) 148.6576 -DE/DX = 0.0 ! ! D3 D(8,1,4,19) -27.6381 -DE/DX = 0.0 ! ! D4 D(8,1,4,22) -90.3227 -DE/DX = 0.0 ! ! D5 D(9,1,4,19) 90.3218 -DE/DX = 0.0 ! ! D6 D(9,1,4,22) 27.6372 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4292 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.3873 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.067 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4296 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.3865 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0666 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) -0.0055 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.6747 -DE/DX = 0.0 ! ! D15 D(5,2,3,16) -101.176 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.6808 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) -0.0006 -DE/DX = 0.0 ! ! D18 D(9,2,3,16) 115.1486 -DE/DX = 0.0 ! ! D19 D(10,2,3,6) 101.1715 -DE/DX = 0.0 ! ! D20 D(10,2,3,8) -115.1483 -DE/DX = 0.0 ! ! D21 D(10,2,3,16) 0.001 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6624 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4496 -DE/DX = 0.0 ! ! D24 D(10,2,9,1) 109.4411 -DE/DX = 0.0 ! ! D25 D(3,2,10,11) -178.4076 -DE/DX = 0.0 ! ! D26 D(3,2,10,12) -56.5242 -DE/DX = 0.0 ! ! D27 D(3,2,10,21) 64.8997 -DE/DX = 0.0 ! ! D28 D(5,2,10,11) -49.9087 -DE/DX = 0.0 ! ! D29 D(5,2,10,12) 71.9747 -DE/DX = 0.0 ! ! D30 D(5,2,10,21) -166.6014 -DE/DX = 0.0 ! ! D31 D(9,2,10,11) 65.0371 -DE/DX = 0.0 ! ! D32 D(9,2,10,12) -173.0795 -DE/DX = 0.0 ! ! D33 D(9,2,10,21) -51.6557 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6634 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.4556 -DE/DX = 0.0 ! ! D36 D(16,3,8,1) -109.4377 -DE/DX = 0.0 ! ! D37 D(2,3,16,14) 56.5208 -DE/DX = 0.0 ! ! D38 D(2,3,16,17) 178.4036 -DE/DX = 0.0 ! ! D39 D(2,3,16,18) -64.9041 -DE/DX = 0.0 ! ! D40 D(6,3,16,14) -71.9789 -DE/DX = 0.0 ! ! D41 D(6,3,16,17) 49.9039 -DE/DX = 0.0 ! ! D42 D(6,3,16,18) 166.5961 -DE/DX = 0.0 ! ! D43 D(8,3,16,14) 173.0753 -DE/DX = 0.0 ! ! D44 D(8,3,16,17) -65.0419 -DE/DX = 0.0 ! ! D45 D(8,3,16,18) 51.6504 -DE/DX = 0.0 ! ! D46 D(1,4,19,18) -72.6479 -DE/DX = 0.0 ! ! D47 D(22,4,19,18) 26.0273 -DE/DX = 0.0 ! ! D48 D(1,4,22,21) 72.6268 -DE/DX = 0.0 ! ! D49 D(19,4,22,21) -26.0372 -DE/DX = 0.0 ! ! D50 D(2,10,12,13) -100.8361 -DE/DX = 0.0 ! ! D51 D(2,10,12,14) 65.2528 -DE/DX = 0.0 ! ! D52 D(11,10,12,13) 5.5902 -DE/DX = 0.0 ! ! D53 D(11,10,12,14) 171.6791 -DE/DX = 0.0 ! ! D54 D(21,10,12,13) 159.4786 -DE/DX = 0.0 ! ! D55 D(21,10,12,14) -34.4326 -DE/DX = 0.0 ! ! D56 D(2,10,21,18) -70.0219 -DE/DX = 0.0 ! ! D57 D(2,10,21,22) 54.9306 -DE/DX = 0.0 ! ! D58 D(2,10,21,23) 169.3608 -DE/DX = 0.0 ! ! D59 D(11,10,21,18) -172.5711 -DE/DX = 0.0 ! ! D60 D(11,10,21,22) -47.6186 -DE/DX = 0.0 ! ! D61 D(11,10,21,23) 66.8116 -DE/DX = 0.0 ! ! D62 D(12,10,21,18) 32.6225 -DE/DX = 0.0 ! ! D63 D(12,10,21,22) 157.575 -DE/DX = 0.0 ! ! D64 D(12,10,21,23) -87.9948 -DE/DX = 0.0 ! ! D65 D(10,12,14,15) -166.1627 -DE/DX = 0.0 ! ! D66 D(10,12,14,16) 0.0001 -DE/DX = 0.0 ! ! D67 D(13,12,14,15) -0.0014 -DE/DX = 0.0 ! ! D68 D(13,12,14,16) 166.1614 -DE/DX = 0.0 ! ! D69 D(12,14,16,3) -65.246 -DE/DX = 0.0 ! ! D70 D(12,14,16,17) -171.6762 -DE/DX = 0.0 ! ! D71 D(12,14,16,18) 34.426 -DE/DX = 0.0 ! ! D72 D(15,14,16,3) 100.8445 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) -5.5857 -DE/DX = 0.0 ! ! D74 D(15,14,16,18) -159.4835 -DE/DX = 0.0 ! ! D75 D(3,16,18,19) -54.9178 -DE/DX = 0.0 ! ! D76 D(3,16,18,20) -169.3474 -DE/DX = 0.0 ! ! D77 D(3,16,18,21) 70.0326 -DE/DX = 0.0 ! ! D78 D(14,16,18,19) -157.5519 -DE/DX = 0.0 ! ! D79 D(14,16,18,20) 88.0184 -DE/DX = 0.0 ! ! D80 D(14,16,18,21) -32.6016 -DE/DX = 0.0 ! ! D81 D(17,16,18,19) 47.633 -DE/DX = 0.0 ! ! D82 D(17,16,18,20) -66.7966 -DE/DX = 0.0 ! ! D83 D(17,16,18,21) 172.5834 -DE/DX = 0.0 ! ! D84 D(16,18,19,4) 101.4983 -DE/DX = 0.0 ! ! D85 D(20,18,19,4) -142.7792 -DE/DX = 0.0 ! ! D86 D(21,18,19,4) -24.0667 -DE/DX = 0.0 ! ! D87 D(16,18,21,10) -0.0131 -DE/DX = 0.0 ! ! D88 D(16,18,21,22) -123.7731 -DE/DX = 0.0 ! ! D89 D(16,18,21,23) 119.6864 -DE/DX = 0.0 ! ! D90 D(19,18,21,10) 123.7425 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) -0.0175 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -116.558 -DE/DX = 0.0 ! ! D93 D(20,18,21,10) -119.7173 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 116.5226 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -0.0178 -DE/DX = 0.0 ! ! D96 D(10,21,22,4) -101.4782 -DE/DX = 0.0 ! ! D97 D(18,21,22,4) 24.0901 -DE/DX = 0.0 ! ! 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00033,-0.00000136|||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 10 minutes 10.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 19:10:07 2018.