Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Dec-2017 ****************************************** %chk=H:\Transition structures stuff\Exercise 2\exercise2_ts_exo_tsb3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ exercise2_ts_exo_tsb3lyp ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02384 -0.70225 -0.70296 C -2.02311 0.70411 -0.70223 C -1.09339 1.35482 0.10166 C -0.70307 0.76953 1.4349 C -0.7034 -0.77144 1.43394 C -1.09513 -1.35487 0.10038 H -2.61877 -1.24662 -1.4294 H -2.61752 1.24992 -1.42799 H -0.93369 2.42871 0.00959 H 0.28823 1.15898 1.74249 H 0.28808 -1.1617 1.74001 H -0.93608 -2.42869 0.00673 H -1.42174 -1.14354 2.19414 H -1.42209 1.14096 2.1948 C 2.36132 -0.00067 0.35926 C 0.62835 0.70112 -0.9956 C 0.62833 -0.69972 -0.99684 H 2.21798 -0.00154 1.44742 H 0.36866 1.41773 -1.75148 H 0.36735 -1.4154 -1.75306 H 3.40338 -0.00061 0.01267 O 1.69726 -1.16515 -0.19975 O 1.69772 1.1649 -0.19787 Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms H18 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H11 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5075 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1438 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1086 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1101 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1456 calculate D2E/DX2 analytically ! ! R17 R(10,18) 2.2711 calculate D2E/DX2 analytically ! ! R18 R(11,18) 2.2707 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0976 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4523 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4008 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0735 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4123 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9476 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1453 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1539 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.94 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1497 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1561 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1771 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6831 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 95.6458 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.8 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 97.258 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 98.0231 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8087 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.9093 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.9264 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.5892 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.565 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.7649 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8085 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.5893 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.566 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.9023 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.9343 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.763 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1976 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.6884 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 95.6087 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.8063 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 97.2085 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 98.032 calculate D2E/DX2 analytically ! ! A31 A(4,10,18) 122.9731 calculate D2E/DX2 analytically ! ! A32 A(5,11,18) 123.0027 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.9013 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.7376 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.7407 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.2049 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.2076 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6721 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 107.7805 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 87.8537 calculate D2E/DX2 analytically ! ! A41 A(3,16,23) 102.6419 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8312 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 109.2 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 111.2019 calculate D2E/DX2 analytically ! ! A45 A(6,17,16) 107.7528 calculate D2E/DX2 analytically ! ! A46 A(6,17,20) 87.7871 calculate D2E/DX2 analytically ! ! A47 A(6,17,22) 102.6338 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8645 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 109.2104 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 111.2181 calculate D2E/DX2 analytically ! ! A51 A(10,18,11) 61.4559 calculate D2E/DX2 analytically ! ! A52 A(10,18,15) 103.8497 calculate D2E/DX2 analytically ! ! A53 A(11,18,15) 103.8367 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 107.401 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 107.4018 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0139 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.1818 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.1606 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0072 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.2679 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.2462 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -66.4464 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -154.6616 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.8243 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 103.6241 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.3128 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.2896 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 66.4782 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 154.6233 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.7743 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -103.5858 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.6614 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.5829 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -87.5277 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.5676 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.6462 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 69.2433 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -67.22 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 56.7014 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 171.5909 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -58.263 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 75.2775 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -173.469 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 63.1897 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -163.2698 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -52.0163 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 179.6112 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -46.8483 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) 64.4052 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0511 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 123.4856 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.315 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.597 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0602 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.1392 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.2021 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.2611 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0618 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,18) -98.6159 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,18) 26.5877 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,18) 145.1269 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -33.5748 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 169.5713 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) 67.2371 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -157.4912 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 45.655 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) -56.6793 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 87.6208 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -69.233 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,17) -171.5673 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,18) -26.5034 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,18) 98.6952 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,18) -145.0428 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) 58.262 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,20) -75.2805 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,22) 173.4648 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) -63.1944 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,20) 163.2631 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,22) 52.0084 calculate D2E/DX2 analytically ! ! D65 D(12,6,17,16) -179.6134 calculate D2E/DX2 analytically ! ! D66 D(12,6,17,20) 46.8441 calculate D2E/DX2 analytically ! ! D67 D(12,6,17,22) -64.4106 calculate D2E/DX2 analytically ! ! D68 D(4,10,18,11) -29.1412 calculate D2E/DX2 analytically ! ! D69 D(4,10,18,15) 69.2708 calculate D2E/DX2 analytically ! ! D70 D(5,11,18,10) 29.1058 calculate D2E/DX2 analytically ! ! D71 D(5,11,18,15) -69.328 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,10) 148.2501 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,11) -148.2453 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,10) -89.6455 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,11) -26.1409 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,10) 26.1397 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,11) 89.6442 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 113.8166 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -119.5185 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -3.2962 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -113.8043 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 119.5268 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 3.3064 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,6) -0.001 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) 103.4412 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,22) -110.7792 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,6) -103.549 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.1069 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 145.6727 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,6) 110.7954 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -145.7625 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) 0.0171 calculate D2E/DX2 analytically ! ! D93 D(3,16,23,15) 112.0729 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -2.1004 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -155.2998 calculate D2E/DX2 analytically ! ! D96 D(6,17,22,15) -112.0692 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 2.0731 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 155.3761 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 -2.023844 -0.702248 -0.702955 2 6 0 -2.023107 0.704114 -0.702231 3 6 0 -1.093389 1.354817 0.101658 4 6 0 -0.703071 0.769528 1.434899 5 6 0 -0.703396 -0.771442 1.433938 6 6 0 -1.095133 -1.354872 0.100378 7 1 0 -2.618771 -1.246623 -1.429398 8 1 0 -2.617516 1.249921 -1.427991 9 1 0 -0.933694 2.428706 0.009585 10 1 0 0.288229 1.158977 1.742493 11 1 0 0.288080 -1.161703 1.740010 12 1 0 -0.936081 -2.428686 0.006733 13 1 0 -1.421741 -1.143538 2.194142 14 1 0 -1.422086 1.140963 2.194800 15 6 0 2.361321 -0.000666 0.359256 16 6 0 0.628353 0.701119 -0.995599 17 6 0 0.628329 -0.699722 -0.996841 18 1 0 2.217980 -0.001541 1.447421 19 1 0 0.368657 1.417727 -1.751476 20 1 0 0.367351 -1.415397 -1.753058 21 1 0 3.403380 -0.000613 0.012668 22 8 0 1.697261 -1.165147 -0.199749 23 8 0 1.697718 1.164901 -0.197870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406362 0.000000 3 C 2.396803 1.390693 0.000000 4 C 2.912213 2.512787 1.507462 0.000000 5 C 2.512903 2.912408 2.539299 1.540970 0.000000 6 C 1.390599 2.396819 2.709690 2.539239 1.507392 7 H 1.085358 2.165401 3.382072 3.992364 3.477521 8 H 2.165430 1.085336 2.161896 3.477358 3.992543 9 H 3.391019 2.160491 1.089595 2.199450 3.510380 10 H 3.845784 3.394974 2.153964 1.108585 2.192041 11 H 3.394727 3.845439 3.305378 2.192060 1.108607 12 H 2.160434 3.390972 3.787961 3.510345 2.199435 13 H 2.991728 3.487755 3.275375 2.180082 1.110128 14 H 3.486621 2.990795 2.129558 1.110133 2.180073 15 C 4.566200 4.565816 3.720042 3.337769 3.337893 16 C 3.014835 2.667642 2.143756 2.772127 3.137617 17 C 2.668407 3.014575 2.896920 3.137623 2.772602 18 H 4.807097 4.806846 3.823081 3.021133 3.021153 19 H 3.364187 2.707525 2.361280 3.423704 4.011062 20 H 2.707233 3.363161 3.639755 4.010333 3.423174 21 H 5.518983 5.518558 4.697450 4.413479 4.413592 22 O 3.783400 4.193777 3.772107 3.489504 2.930374 23 O 4.194208 3.783020 2.813550 2.930195 3.489638 6 7 8 9 10 6 C 0.000000 7 H 2.161806 0.000000 8 H 3.382086 2.496545 0.000000 9 H 3.788109 4.291643 2.508269 0.000000 10 H 3.306005 4.929346 4.301580 2.471493 0.000000 11 H 2.153830 4.301412 4.928960 4.168710 2.320681 12 H 1.089561 2.508225 4.291597 4.857393 4.169307 13 H 2.129597 3.817532 4.503151 4.215615 2.903370 14 H 3.274553 4.501937 3.816483 2.583016 1.769204 15 C 3.721286 5.436268 5.435719 4.108679 2.748786 16 C 2.898046 3.811259 3.320213 2.536719 2.796867 17 C 2.145561 3.321124 3.810841 3.638663 3.327819 18 H 3.823970 5.763721 5.763347 4.231610 2.271081 19 H 3.641339 4.015871 3.008327 2.412371 3.504460 20 H 2.361726 3.008349 4.014850 4.424563 4.341951 21 H 4.698758 6.316518 6.315894 4.971098 3.747147 22 O 2.814878 4.488519 5.094942 4.458870 3.340543 23 O 3.773357 5.095507 4.487947 2.926529 2.398271 11 12 13 14 15 11 H 0.000000 12 H 2.471450 0.000000 13 H 1.769196 2.583066 0.000000 14 H 2.904096 4.215001 2.284501 0.000000 15 C 2.748239 4.110038 4.357123 4.357374 0.000000 16 C 3.327078 3.639753 4.216645 3.817906 2.308963 17 C 2.796346 2.538475 3.818656 4.216503 2.308883 18 H 2.270704 4.232578 3.887071 3.887669 1.097566 19 H 4.341708 4.425893 5.033240 4.342402 3.230749 20 H 3.503166 2.412997 4.342251 5.032161 3.230983 21 H 3.746590 4.972574 5.417278 5.417566 1.098185 22 O 2.397596 2.928081 3.931839 4.558765 1.452404 23 O 3.339992 4.460115 4.558688 3.931745 1.452345 16 17 18 19 20 16 C 0.000000 17 C 1.400842 0.000000 18 H 2.998165 2.998143 0.000000 19 H 1.073461 2.262851 3.958189 0.000000 20 H 2.263074 1.073389 3.958141 2.833125 0.000000 21 H 3.034766 3.034596 1.861099 3.785952 3.786406 22 O 2.293227 1.412300 2.082858 3.293066 2.060110 23 O 1.412447 2.293200 2.082845 2.060101 3.293391 21 22 23 21 H 0.000000 22 O 2.076560 0.000000 23 O 2.076543 2.330049 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 -2.023844 -0.702248 -0.702955 2 6 0 -2.023107 0.704114 -0.702231 3 6 0 -1.093389 1.354817 0.101658 4 6 0 -0.703071 0.769528 1.434899 5 6 0 -0.703396 -0.771442 1.433938 6 6 0 -1.095133 -1.354872 0.100378 7 1 0 -2.618771 -1.246623 -1.429398 8 1 0 -2.617516 1.249921 -1.427991 9 1 0 -0.933694 2.428706 0.009585 10 1 0 0.288229 1.158977 1.742493 11 1 0 0.288080 -1.161703 1.740010 12 1 0 -0.936081 -2.428686 0.006733 13 1 0 -1.421741 -1.143538 2.194142 14 1 0 -1.422086 1.140963 2.194800 15 6 0 2.361321 -0.000666 0.359256 16 6 0 0.628353 0.701119 -0.995599 17 6 0 0.628329 -0.699722 -0.996841 18 1 0 2.217980 -0.001541 1.447421 19 1 0 0.368657 1.417727 -1.751476 20 1 0 0.367351 -1.415397 -1.753058 21 1 0 3.403380 -0.000613 0.012668 22 8 0 1.697261 -1.165147 -0.199749 23 8 0 1.697718 1.164901 -0.197870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000024 1.0977304 1.0231192 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 660.4807409616 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) = -500.481855858 A.U. after 15 cycles NFock= 15 Conv=0.52D-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= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.66D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.16D-10 2.39D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 6.32D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 390 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 -- -19.17047 -19.17041 -10.29326 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18821 -10.18816 -10.18051 -10.18032 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08808 -0.99939 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44292 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32447 -0.31752 -0.31367 -0.27944 -0.20258 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00072 0.01775 0.08053 0.10705 0.11390 Alpha virt. eigenvalues -- 0.12098 0.12596 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20307 0.22879 0.23536 0.24295 0.25296 Alpha virt. eigenvalues -- 0.30957 0.31386 0.32789 0.35850 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47592 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54441 0.55283 0.56182 0.57468 Alpha virt. eigenvalues -- 0.60549 0.61899 0.63678 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70863 0.72264 0.74506 0.77133 Alpha virt. eigenvalues -- 0.77856 0.80105 0.80763 0.81616 0.83403 Alpha virt. eigenvalues -- 0.85087 0.85168 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89389 0.89601 0.91402 0.92472 Alpha virt. eigenvalues -- 0.94193 0.95260 1.00792 1.01482 1.02672 Alpha virt. eigenvalues -- 1.03802 1.09768 1.09869 1.12961 1.18737 Alpha virt. eigenvalues -- 1.18862 1.22325 1.23676 1.28178 1.29229 Alpha virt. eigenvalues -- 1.37840 1.37970 1.42826 1.44446 1.45090 Alpha virt. eigenvalues -- 1.48259 1.50278 1.51868 1.53105 1.62214 Alpha virt. eigenvalues -- 1.64710 1.66556 1.71391 1.73662 1.77196 Alpha virt. eigenvalues -- 1.77558 1.79561 1.85597 1.86278 1.89940 Alpha virt. eigenvalues -- 1.91557 1.93143 1.96921 1.98775 1.99391 Alpha virt. eigenvalues -- 2.00542 2.02754 2.03237 2.05743 2.10418 Alpha virt. eigenvalues -- 2.12866 2.15873 2.16375 2.21804 2.24018 Alpha virt. eigenvalues -- 2.25826 2.27021 2.30433 2.31425 2.32076 Alpha virt. eigenvalues -- 2.38540 2.40983 2.41149 2.44513 2.45769 Alpha virt. eigenvalues -- 2.48399 2.52540 2.54761 2.59562 2.62922 Alpha virt. eigenvalues -- 2.67330 2.69126 2.69857 2.70412 2.73699 Alpha virt. eigenvalues -- 2.75653 2.83404 2.84917 2.85996 2.94540 Alpha virt. eigenvalues -- 3.11851 3.14239 4.01452 4.14533 4.14961 Alpha virt. eigenvalues -- 4.25175 4.27631 4.37382 4.41236 4.46799 Alpha virt. eigenvalues -- 4.51203 4.67790 4.94093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926344 0.551105 -0.044454 -0.030719 -0.021577 0.511579 2 C 0.551105 4.927025 0.511271 -0.021545 -0.030725 -0.044516 3 C -0.044454 0.511271 5.029837 0.375257 -0.035352 -0.023859 4 C -0.030719 -0.021545 0.375257 5.061532 0.339174 -0.035378 5 C -0.021577 -0.030725 -0.035352 0.339174 5.061476 0.375333 6 C 0.511579 -0.044516 -0.023859 -0.035378 0.375333 5.029635 7 H 0.368697 -0.050686 0.006255 -0.000188 0.005457 -0.053713 8 H -0.050660 0.368709 -0.053714 0.005455 -0.000187 0.006254 9 H 0.007152 -0.041426 0.363139 -0.049996 0.005443 0.000207 10 H 0.000942 0.003921 -0.034003 0.352038 -0.030487 0.001758 11 H 0.003915 0.000945 0.001748 -0.030479 0.352004 -0.034013 12 H -0.041438 0.007151 0.000205 0.005445 -0.050010 0.363146 13 H -0.006107 0.002109 0.002055 -0.032932 0.372537 -0.038355 14 H 0.002118 -0.006120 -0.038344 0.372515 -0.032915 0.002043 15 C -0.000148 -0.000148 0.000313 -0.000418 -0.000425 0.000314 16 C -0.032947 -0.034552 0.159179 -0.009695 -0.018606 -0.011938 17 C -0.034322 -0.033031 -0.011957 -0.018658 -0.009603 0.158927 18 H -0.000069 -0.000070 0.000911 0.000551 0.000559 0.000908 19 H 0.002513 -0.006351 -0.031370 0.001373 0.000291 0.001796 20 H -0.006341 0.002526 0.001794 0.000293 0.001360 -0.031264 21 H 0.000013 0.000013 -0.000132 0.000098 0.000098 -0.000132 22 O 0.001067 0.000994 -0.000633 0.001090 -0.007173 -0.021036 23 O 0.000991 0.001076 -0.021078 -0.007150 0.001082 -0.000629 7 8 9 10 11 12 1 C 0.368697 -0.050660 0.007152 0.000942 0.003915 -0.041438 2 C -0.050686 0.368709 -0.041426 0.003921 0.000945 0.007151 3 C 0.006255 -0.053714 0.363139 -0.034003 0.001748 0.000205 4 C -0.000188 0.005455 -0.049996 0.352038 -0.030479 0.005445 5 C 0.005457 -0.000187 0.005443 -0.030487 0.352004 -0.050010 6 C -0.053713 0.006254 0.000207 0.001758 -0.034013 0.363146 7 H 0.622253 -0.007450 -0.000136 0.000016 -0.000192 -0.007466 8 H -0.007450 0.622225 -0.007465 -0.000192 0.000016 -0.000137 9 H -0.000136 -0.007465 0.610286 -0.000704 -0.000175 -0.000004 10 H 0.000016 -0.000192 -0.000704 0.608700 -0.014027 -0.000175 11 H -0.000192 0.000016 -0.000175 -0.014027 0.608761 -0.000702 12 H -0.007466 -0.000137 -0.000004 -0.000175 -0.000702 0.610280 13 H -0.000043 0.000006 -0.000125 0.004661 -0.040788 -0.000810 14 H 0.000006 -0.000043 -0.000811 -0.040766 0.004664 -0.000125 15 C 0.000000 0.000000 -0.000094 -0.000777 -0.000779 -0.000093 16 C -0.000001 0.001181 -0.014298 -0.012427 0.001399 0.001863 17 C 0.001181 -0.000002 0.001874 0.001399 -0.012475 -0.014244 18 H 0.000000 0.000000 0.000011 -0.001630 -0.001638 0.000011 19 H 0.000003 0.000554 -0.001377 0.000686 -0.000069 -0.000048 20 H 0.000551 0.000003 -0.000049 -0.000069 0.000687 -0.001363 21 H 0.000000 0.000000 0.000001 0.000316 0.000317 0.000001 22 O -0.000032 0.000002 -0.000023 -0.000047 0.016370 0.001397 23 O 0.000002 -0.000032 0.001400 0.016332 -0.000045 -0.000023 13 14 15 16 17 18 1 C -0.006107 0.002118 -0.000148 -0.032947 -0.034322 -0.000069 2 C 0.002109 -0.006120 -0.000148 -0.034552 -0.033031 -0.000070 3 C 0.002055 -0.038344 0.000313 0.159179 -0.011957 0.000911 4 C -0.032932 0.372515 -0.000418 -0.009695 -0.018658 0.000551 5 C 0.372537 -0.032915 -0.000425 -0.018606 -0.009603 0.000559 6 C -0.038355 0.002043 0.000314 -0.011938 0.158927 0.000908 7 H -0.000043 0.000006 0.000000 -0.000001 0.001181 0.000000 8 H 0.000006 -0.000043 0.000000 0.001181 -0.000002 0.000000 9 H -0.000125 -0.000811 -0.000094 -0.014298 0.001874 0.000011 10 H 0.004661 -0.040766 -0.000777 -0.012427 0.001399 -0.001630 11 H -0.040788 0.004664 -0.000779 0.001399 -0.012475 -0.001638 12 H -0.000810 -0.000125 -0.000093 0.001863 -0.014244 0.000011 13 H 0.604342 -0.013178 -0.000022 0.000377 0.002671 0.000047 14 H -0.013178 0.604315 -0.000022 0.002677 0.000377 0.000047 15 C -0.000022 -0.000022 4.680559 -0.052134 -0.052117 0.357218 16 C 0.000377 0.002677 -0.052134 4.956529 0.453029 0.005195 17 C 0.002671 0.000377 -0.052117 0.453029 4.956368 0.005201 18 H 0.000047 0.000047 0.357218 0.005195 0.005201 0.641546 19 H 0.000006 -0.000098 0.005571 0.382458 -0.039906 -0.000368 20 H -0.000098 0.000006 0.005574 -0.039910 0.382446 -0.000368 21 H -0.000002 -0.000002 0.364838 0.003057 0.003053 -0.062044 22 O 0.000097 -0.000035 0.246412 -0.032259 0.209226 -0.047747 23 O -0.000035 0.000097 0.246461 0.209128 -0.032237 -0.047756 19 20 21 22 23 1 C 0.002513 -0.006341 0.000013 0.001067 0.000991 2 C -0.006351 0.002526 0.000013 0.000994 0.001076 3 C -0.031370 0.001794 -0.000132 -0.000633 -0.021078 4 C 0.001373 0.000293 0.000098 0.001090 -0.007150 5 C 0.000291 0.001360 0.000098 -0.007173 0.001082 6 C 0.001796 -0.031264 -0.000132 -0.021036 -0.000629 7 H 0.000003 0.000551 0.000000 -0.000032 0.000002 8 H 0.000554 0.000003 0.000000 0.000002 -0.000032 9 H -0.001377 -0.000049 0.000001 -0.000023 0.001400 10 H 0.000686 -0.000069 0.000316 -0.000047 0.016332 11 H -0.000069 0.000687 0.000317 0.016370 -0.000045 12 H -0.000048 -0.001363 0.000001 0.001397 -0.000023 13 H 0.000006 -0.000098 -0.000002 0.000097 -0.000035 14 H -0.000098 0.000006 -0.000002 -0.000035 0.000097 15 C 0.005571 0.005574 0.364838 0.246412 0.246461 16 C 0.382458 -0.039910 0.003057 -0.032259 0.209128 17 C -0.039906 0.382446 0.003053 0.209226 -0.032237 18 H -0.000368 -0.000368 -0.062044 -0.047747 -0.047756 19 H 0.551312 -0.001042 0.000111 0.002415 -0.037961 20 H -0.001042 0.551144 0.000110 -0.037946 0.002415 21 H 0.000111 0.000110 0.610317 -0.037510 -0.037517 22 O 0.002415 -0.037946 -0.037510 8.238361 -0.040236 23 O -0.037961 0.002415 -0.037517 -0.040236 8.238566 Mulliken charges: 1 1 C -0.107653 2 C -0.107676 3 C -0.157067 4 C -0.277663 5 C -0.277754 6 C -0.157066 7 H 0.115485 8 H 0.115476 9 H 0.127169 10 H 0.144537 11 H 0.144557 12 H 0.127137 13 H 0.143586 14 H 0.143595 15 C 0.199917 16 C 0.082697 17 C 0.082801 18 H 0.149487 19 H 0.169501 20 H 0.169539 21 H 0.154999 22 O -0.492754 23 O -0.492852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007832 2 C 0.007800 3 C -0.029897 4 C 0.010469 5 C 0.010389 6 C -0.029929 15 C 0.504403 16 C 0.252199 17 C 0.252341 22 O -0.492754 23 O -0.492852 APT charges: 1 1 C -0.484153 2 C -0.484424 3 C -0.593066 4 C -0.861233 5 C -0.861212 6 C -0.592950 7 H 0.584605 8 H 0.584567 9 H 0.460215 10 H 0.335008 11 H 0.334825 12 H 0.460241 13 H 0.546185 14 H 0.546124 15 C -0.539811 16 C -0.365334 17 C -0.365158 18 H 0.319815 19 H 0.518048 20 H 0.517919 21 H 0.630711 22 O -0.345369 23 O -0.345551 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100453 2 C 0.100142 3 C -0.132851 4 C 0.019899 5 C 0.019798 6 C -0.132709 15 C 0.410715 16 C 0.152713 17 C 0.152761 22 O -0.345369 23 O -0.345551 Electronic spatial extent (au): = 1390.9096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3099 Y= -0.0003 Z= -0.2094 Tot= 0.3740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8586 YY= -66.1586 ZZ= -61.7284 XY= -0.0015 XZ= 2.6021 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2768 YY= -1.5767 ZZ= 2.8535 XY= -0.0015 XZ= 2.6021 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8792 YYY= 0.0108 ZZZ= -2.9513 XYY= -5.2691 XXY= -0.0143 XXZ= 1.4980 XZZ= 3.9415 YZZ= -0.0048 YYZ= -5.0907 XYZ= -0.0101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6474 YYYY= -454.7235 ZZZZ= -407.1565 XXXY= -0.0260 XXXZ= 19.5379 YYYX= 0.0063 YYYZ= -0.0045 ZZZX= -0.3732 ZZZY= 0.0201 XXYY= -253.5648 XXZZ= -216.4466 YYZZ= -137.9526 XXYZ= -0.0155 YYXZ= 3.5034 ZZXY= 0.0067 N-N= 6.604807409616D+02 E-N=-2.486015215957D+03 KE= 4.958093822390D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.539 -0.023 175.157 1.200 0.002 128.425 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018735548 0.018700830 0.000433117 2 6 -0.018773545 -0.018661557 0.000435399 3 6 0.019782724 -0.001090770 -0.007030288 4 6 0.000882443 0.008973254 0.012551299 5 6 0.000906452 -0.008988844 0.012533266 6 6 0.019792084 0.001093573 -0.007011714 7 1 0.000357843 -0.000821164 -0.002240482 8 1 0.000353993 0.000824141 -0.002249366 9 1 -0.004469145 0.000249620 0.000204508 10 1 -0.008477286 -0.000235297 -0.003094060 11 1 -0.008489813 0.000241925 -0.003083339 12 1 -0.004464698 -0.000266522 0.000201163 13 1 0.004644692 0.001713818 -0.004542269 14 1 0.004651905 -0.001710323 -0.004549934 15 6 -0.021050472 0.000023545 -0.021556209 16 6 0.001352129 0.021196556 0.022344933 17 6 0.001364446 -0.021220617 0.022344597 18 1 0.007458827 -0.000001899 -0.001841406 19 1 0.003591441 -0.005363561 -0.009545396 20 1 0.003597887 0.005361142 -0.009569094 21 1 0.000670227 -0.000008375 0.008315312 22 8 0.007533752 0.017441580 -0.001511164 23 8 0.007519662 -0.017451055 -0.001538870 ------------------------------------------------------------------- Cartesian Forces: Max 0.022344933 RMS 0.010072053 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015312790 RMS 0.003643550 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04346 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01493 0.01590 Eigenvalues --- 0.01864 0.01978 0.02290 0.02366 0.02510 Eigenvalues --- 0.02912 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04193 0.04291 0.04730 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05785 0.06217 0.06465 Eigenvalues --- 0.08242 0.08437 0.08848 0.09478 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15491 0.16231 Eigenvalues --- 0.16924 0.18886 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29849 0.30385 Eigenvalues --- 0.31018 0.32083 0.33255 0.33974 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38927 Eigenvalues --- 0.40720 0.40994 0.43346 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D95 1 -0.55235 -0.55173 -0.18646 0.18643 0.13891 D98 R23 D87 D85 D14 1 -0.13876 0.13838 -0.11775 0.11768 -0.11479 RFO step: Lambda0=4.419140576D-03 Lambda=-1.42194906D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.03191595 RMS(Int)= 0.00050439 Iteration 2 RMS(Cart)= 0.00052614 RMS(Int)= 0.00021437 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65764 -0.01366 0.00000 -0.00170 -0.00222 2.65542 R2 2.62785 0.01531 0.00000 -0.00354 -0.00379 2.62406 R3 2.05103 0.00171 0.00000 0.00358 0.00358 2.05461 R4 2.62803 0.01530 0.00000 -0.00360 -0.00385 2.62418 R5 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R6 2.84869 0.00305 0.00000 0.00834 0.00846 2.85715 R7 2.05904 -0.00043 0.00000 -0.00088 -0.00088 2.05816 R8 4.05111 0.00080 0.00000 0.17527 0.17543 4.22655 R9 2.91201 0.00338 0.00000 0.02077 0.02070 2.93271 R10 2.09492 -0.00748 0.00000 -0.01618 -0.01603 2.07889 R11 2.09785 -0.00670 0.00000 -0.01458 -0.01458 2.08326 R12 2.84856 0.00305 0.00000 0.00837 0.00850 2.85705 R13 2.09496 -0.00749 0.00000 -0.01620 -0.01605 2.07892 R14 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08327 R15 2.05897 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R16 4.05452 0.00080 0.00000 0.17487 0.17504 4.22956 R17 4.29172 0.00202 0.00000 0.05764 0.05771 4.34943 R18 4.29101 0.00202 0.00000 0.05767 0.05773 4.34874 R19 2.07410 -0.00233 0.00000 -0.00114 -0.00141 2.07269 R20 2.07527 -0.00199 0.00000 0.00038 0.00038 2.07565 R21 2.74465 -0.01321 0.00000 -0.03751 -0.03756 2.70709 R22 2.74453 -0.01321 0.00000 -0.03749 -0.03754 2.70700 R23 2.64721 0.00404 0.00000 -0.01756 -0.01702 2.63019 R24 2.02855 0.00227 0.00000 0.00375 0.00375 2.03230 R25 2.66914 -0.00857 0.00000 -0.02615 -0.02634 2.64279 R26 2.02841 0.00229 0.00000 0.00381 0.00381 2.03222 R27 2.66886 -0.00857 0.00000 -0.02608 -0.02628 2.64258 A1 2.05857 -0.00021 0.00000 0.00589 0.00565 2.06423 A2 2.09693 -0.00005 0.00000 -0.00219 -0.00234 2.09459 A3 2.11453 -0.00010 0.00000 -0.00850 -0.00859 2.10594 A4 2.05844 -0.00023 0.00000 0.00587 0.00564 2.06408 A5 2.09701 -0.00005 0.00000 -0.00222 -0.00237 2.09464 A6 2.11457 -0.00009 0.00000 -0.00848 -0.00856 2.10601 A7 2.09749 -0.00051 0.00000 0.00064 0.00115 2.09863 A8 2.10632 -0.00135 0.00000 -0.01237 -0.01279 2.09353 A9 1.66933 0.00668 0.00000 0.03128 0.03105 1.70038 A10 2.00364 0.00024 0.00000 0.01006 0.01001 2.01365 A11 1.69747 -0.00309 0.00000 -0.03400 -0.03407 1.66341 A12 1.71083 0.00004 0.00000 0.00500 0.00550 1.71633 A13 1.96888 -0.00115 0.00000 -0.00094 -0.00130 1.96758 A14 1.91828 -0.00015 0.00000 0.00337 0.00376 1.92204 A15 1.88367 0.00037 0.00000 -0.00510 -0.00513 1.87854 A16 1.93014 0.00093 0.00000 0.00723 0.00705 1.93720 A17 1.91227 0.00040 0.00000 -0.00330 -0.00302 1.90925 A18 1.84595 -0.00035 0.00000 -0.00169 -0.00181 1.84413 A19 1.96888 -0.00116 0.00000 -0.00096 -0.00133 1.96755 A20 1.93015 0.00094 0.00000 0.00727 0.00709 1.93723 A21 1.91229 0.00039 0.00000 -0.00332 -0.00303 1.90925 A22 1.91816 -0.00015 0.00000 0.00338 0.00376 1.92192 A23 1.88381 0.00038 0.00000 -0.00507 -0.00511 1.87870 A24 1.84591 -0.00035 0.00000 -0.00170 -0.00183 1.84408 A25 2.09784 -0.00051 0.00000 0.00060 0.00110 2.09894 A26 2.10641 -0.00134 0.00000 -0.01239 -0.01281 2.09360 A27 1.66869 0.00668 0.00000 0.03134 0.03111 1.69980 A28 2.00375 0.00024 0.00000 0.01005 0.00999 2.01374 A29 1.69661 -0.00308 0.00000 -0.03390 -0.03397 1.66264 A30 1.71098 0.00004 0.00000 0.00506 0.00556 1.71654 A31 2.14628 -0.00067 0.00000 0.00473 0.00487 2.15115 A32 2.14680 -0.00067 0.00000 0.00468 0.00482 2.15162 A33 2.02286 -0.00537 0.00000 -0.05680 -0.05660 1.96626 A34 1.89783 -0.00030 0.00000 0.00785 0.00761 1.90544 A35 1.89788 -0.00030 0.00000 0.00784 0.00760 1.90548 A36 1.88853 0.00114 0.00000 0.01768 0.01732 1.90585 A37 1.88858 0.00115 0.00000 0.01769 0.01733 1.90590 A38 1.86178 0.00452 0.00000 0.01074 0.01081 1.87258 A39 1.88112 -0.00062 0.00000 -0.00868 -0.00863 1.87249 A40 1.53334 0.00303 0.00000 0.00493 0.00426 1.53760 A41 1.79144 0.00537 0.00000 0.01992 0.01976 1.81120 A42 2.30089 -0.00510 0.00000 -0.03757 -0.03736 2.26353 A43 1.90590 -0.00243 0.00000 -0.00155 -0.00170 1.90420 A44 1.94084 0.00390 0.00000 0.03389 0.03380 1.97464 A45 1.88064 -0.00064 0.00000 -0.00868 -0.00863 1.87201 A46 1.53217 0.00304 0.00000 0.00514 0.00448 1.53665 A47 1.79130 0.00537 0.00000 0.01995 0.01980 1.81109 A48 2.30147 -0.00510 0.00000 -0.03770 -0.03749 2.26398 A49 1.90608 -0.00241 0.00000 -0.00155 -0.00170 1.90438 A50 1.94112 0.00391 0.00000 0.03389 0.03379 1.97491 A51 1.07261 -0.00008 0.00000 -0.00572 -0.00590 1.06670 A52 1.81252 -0.00011 0.00000 -0.00103 -0.00104 1.81148 A53 1.81229 -0.00011 0.00000 -0.00103 -0.00105 1.81125 A54 1.87450 0.00011 0.00000 -0.00454 -0.00454 1.86996 A55 1.87451 0.00012 0.00000 -0.00452 -0.00452 1.87000 D1 0.00024 0.00000 0.00000 -0.00002 -0.00002 0.00022 D2 2.97023 -0.00234 0.00000 -0.03199 -0.03226 2.93797 D3 -2.96986 0.00234 0.00000 0.03189 0.03216 -2.93771 D4 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00004 D5 0.61554 0.00369 0.00000 -0.00939 -0.00921 0.60633 D6 -2.95390 -0.00061 0.00000 -0.01172 -0.01142 -2.96533 D7 -1.15971 0.00333 0.00000 0.01114 0.01145 -1.14826 D8 -2.69935 0.00134 0.00000 -0.04097 -0.04095 -2.74031 D9 0.01439 -0.00297 0.00000 -0.04329 -0.04316 -0.02877 D10 1.80858 0.00097 0.00000 -0.02044 -0.02029 1.78829 D11 -0.61632 -0.00369 0.00000 0.00945 0.00926 -0.60706 D12 2.95466 0.00061 0.00000 0.01151 0.01121 2.96588 D13 1.16026 -0.00334 0.00000 -0.01124 -0.01154 1.14872 D14 2.69869 -0.00133 0.00000 0.04109 0.04107 2.73975 D15 -0.01351 0.00297 0.00000 0.04315 0.04302 0.02950 D16 -1.80791 -0.00098 0.00000 0.02040 0.02026 -1.78765 D17 0.58750 0.00322 0.00000 -0.01123 -0.01104 0.57646 D18 2.75034 0.00349 0.00000 0.00004 0.00006 2.75040 D19 -1.52765 0.00320 0.00000 -0.00299 -0.00295 -1.53059 D20 -2.95951 -0.00120 0.00000 -0.01831 -0.01816 -2.97767 D21 -0.79668 -0.00094 0.00000 -0.00703 -0.00706 -0.80373 D22 1.20852 -0.00123 0.00000 -0.01006 -0.01006 1.19846 D23 -1.17321 -0.00264 0.00000 -0.02738 -0.02695 -1.20016 D24 0.98963 -0.00238 0.00000 -0.01611 -0.01585 0.97378 D25 2.99483 -0.00267 0.00000 -0.01914 -0.01886 2.97597 D26 -1.01688 0.00248 0.00000 0.01740 0.01715 -0.99973 D27 1.31384 -0.00196 0.00000 -0.02338 -0.02344 1.29040 D28 -3.02761 0.00298 0.00000 0.01345 0.01350 -3.01410 D29 1.10287 0.00276 0.00000 0.01803 0.01764 1.12051 D30 -2.84960 -0.00168 0.00000 -0.02274 -0.02295 -2.87255 D31 -0.90786 0.00326 0.00000 0.01408 0.01399 -0.89387 D32 3.13481 0.00233 0.00000 0.02198 0.02167 -3.12671 D33 -0.81766 -0.00211 0.00000 -0.01880 -0.01892 -0.83658 D34 1.12408 0.00283 0.00000 0.01802 0.01802 1.14210 D35 -0.00089 0.00000 0.00000 0.00006 0.00006 -0.00084 D36 2.15523 -0.00034 0.00000 0.00925 0.00940 2.16463 D37 -2.09989 0.00001 0.00000 0.00943 0.00948 -2.09042 D38 -2.15717 0.00034 0.00000 -0.00912 -0.00927 -2.16645 D39 -0.00105 0.00000 0.00000 0.00007 0.00007 -0.00098 D40 2.02701 0.00035 0.00000 0.00025 0.00015 2.02716 D41 2.09792 0.00000 0.00000 -0.00931 -0.00936 2.08856 D42 -2.02914 -0.00035 0.00000 -0.00012 -0.00002 -2.02916 D43 -0.00108 0.00000 0.00000 0.00006 0.00006 -0.00102 D44 -1.72117 0.00041 0.00000 -0.02543 -0.02545 -1.74662 D45 0.46404 -0.00052 0.00000 -0.01909 -0.01935 0.44469 D46 2.53294 0.00023 0.00000 -0.02020 -0.02029 2.51265 D47 -0.58599 -0.00322 0.00000 0.01115 0.01096 -0.57503 D48 2.95958 0.00120 0.00000 0.01845 0.01831 2.97788 D49 1.17351 0.00265 0.00000 0.02742 0.02699 1.20050 D50 -2.74874 -0.00349 0.00000 -0.00015 -0.00017 -2.74891 D51 0.79683 0.00093 0.00000 0.00715 0.00718 0.80401 D52 -0.98924 0.00238 0.00000 0.01612 0.01586 -0.97338 D53 1.52927 -0.00320 0.00000 0.00288 0.00285 1.53212 D54 -1.20834 0.00122 0.00000 0.01019 0.01019 -1.19816 D55 -2.99441 0.00267 0.00000 0.01916 0.01888 -2.97554 D56 -0.46257 0.00052 0.00000 0.01900 0.01925 -0.44332 D57 1.72256 -0.00041 0.00000 0.02533 0.02535 1.74790 D58 -2.53147 -0.00023 0.00000 0.02012 0.02021 -2.51126 D59 1.01686 -0.00249 0.00000 -0.01744 -0.01719 0.99967 D60 -1.31389 0.00195 0.00000 0.02336 0.02342 -1.29047 D61 3.02753 -0.00299 0.00000 -0.01347 -0.01353 3.01400 D62 -1.10295 -0.00276 0.00000 -0.01806 -0.01766 -1.12061 D63 2.84948 0.00168 0.00000 0.02274 0.02295 2.87243 D64 0.90772 -0.00326 0.00000 -0.01409 -0.01400 0.89371 D65 -3.13484 -0.00234 0.00000 -0.02202 -0.02171 3.12663 D66 0.81758 0.00210 0.00000 0.01878 0.01891 0.83649 D67 -1.12418 -0.00283 0.00000 -0.01805 -0.01805 -1.14223 D68 -0.50861 0.00079 0.00000 0.02372 0.02385 -0.48476 D69 1.20900 0.00071 0.00000 0.02210 0.02219 1.23120 D70 0.50799 -0.00079 0.00000 -0.02369 -0.02383 0.48416 D71 -1.21000 -0.00071 0.00000 -0.02208 -0.02218 -1.23218 D72 2.58745 0.00006 0.00000 0.00311 0.00321 2.59066 D73 -2.58737 -0.00006 0.00000 -0.00316 -0.00325 -2.59062 D74 -1.56461 -0.00246 0.00000 -0.00750 -0.00745 -1.57206 D75 -0.45625 -0.00258 0.00000 -0.01376 -0.01391 -0.47015 D76 0.45622 0.00257 0.00000 0.01373 0.01387 0.47010 D77 1.56459 0.00245 0.00000 0.00746 0.00741 1.57200 D78 1.98647 0.00038 0.00000 -0.00155 -0.00165 1.98483 D79 -2.08599 -0.00575 0.00000 -0.05536 -0.05568 -2.14167 D80 -0.05753 -0.00152 0.00000 -0.02049 -0.02053 -0.07806 D81 -1.98626 -0.00038 0.00000 0.00152 0.00161 -1.98465 D82 2.08614 0.00574 0.00000 0.05533 0.05565 2.14179 D83 0.05771 0.00152 0.00000 0.02046 0.02050 0.07821 D84 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D85 1.80539 0.00099 0.00000 -0.02170 -0.02139 1.78400 D86 -1.93346 -0.00477 0.00000 -0.01813 -0.01788 -1.95134 D87 -1.80727 -0.00098 0.00000 0.02203 0.02171 -1.78556 D88 -0.00187 0.00000 0.00000 0.00032 0.00032 -0.00155 D89 2.54247 -0.00575 0.00000 0.00390 0.00384 2.54631 D90 1.93374 0.00477 0.00000 0.01809 0.01784 1.95158 D91 -2.54403 0.00576 0.00000 -0.00362 -0.00356 -2.54759 D92 0.00030 0.00000 0.00000 -0.00004 -0.00004 0.00026 D93 1.95604 0.00009 0.00000 -0.01347 -0.01344 1.94260 D94 -0.03666 -0.00082 0.00000 -0.01262 -0.01253 -0.04919 D95 -2.71049 0.00650 0.00000 0.00810 0.00834 -2.70215 D96 -1.95598 -0.00008 0.00000 0.01352 0.01349 -1.94249 D97 0.03618 0.00082 0.00000 0.01268 0.01260 0.04878 D98 2.71182 -0.00650 0.00000 -0.00828 -0.00853 2.70329 Item Value Threshold Converged? Maximum Force 0.015313 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121739 0.001800 NO RMS Displacement 0.031919 0.001200 NO Predicted change in Energy=-4.926765D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072901 -0.701633 -0.678293 2 6 0 -2.072217 0.703555 -0.677543 3 6 0 -1.134453 1.360238 0.108421 4 6 0 -0.709908 0.775017 1.436293 5 6 0 -0.710203 -0.776906 1.435305 6 6 0 -1.136069 -1.360218 0.107077 7 1 0 -2.657375 -1.244764 -1.416888 8 1 0 -2.656171 1.248083 -1.415503 9 1 0 -0.998116 2.436086 0.007571 10 1 0 0.275710 1.168765 1.725683 11 1 0 0.275546 -1.171438 1.723224 12 1 0 -1.000464 -2.436001 0.004699 13 1 0 -1.412779 -1.143298 2.201772 14 1 0 -1.413127 1.140699 2.202506 15 6 0 2.384085 -0.000682 0.350516 16 6 0 0.689594 0.696564 -1.002764 17 6 0 0.689564 -0.695273 -1.003956 18 1 0 2.236506 -0.001531 1.437362 19 1 0 0.419744 1.384063 -1.784500 20 1 0 0.418587 -1.381768 -1.786129 21 1 0 3.445414 -0.000671 0.067613 22 8 0 1.746729 -1.153847 -0.211735 23 8 0 1.747136 1.153532 -0.209917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405189 0.000000 3 C 2.398106 1.388658 0.000000 4 C 2.917142 2.515808 1.511941 0.000000 5 C 2.515931 2.917357 2.551077 1.551923 0.000000 6 C 1.388595 2.398157 2.720456 2.551011 1.511888 7 H 1.087255 2.164483 3.381108 4.001598 3.485022 8 H 2.164503 1.087244 2.156513 3.484892 4.001810 9 H 3.386865 2.150520 1.089132 2.209855 3.527696 10 H 3.846227 3.391853 2.154242 1.100103 2.200449 11 H 3.391637 3.845941 3.317389 2.200486 1.100115 12 H 2.150496 3.386875 3.800019 3.527680 2.209861 13 H 2.987575 3.483702 3.275253 2.181724 1.102419 14 H 3.482598 2.986666 2.123923 1.102416 2.181721 15 C 4.627581 4.627254 3.780320 3.369483 3.369556 16 C 3.113136 2.780902 2.236592 2.813141 3.174071 17 C 2.781602 3.112988 2.964717 3.174129 2.813540 18 H 4.851508 4.851294 3.870900 3.047029 3.047015 19 H 3.433235 2.810394 2.449336 3.467068 4.039024 20 H 2.810231 3.432439 3.676935 4.038469 3.466651 21 H 5.612444 5.612079 4.777962 4.443161 4.443227 22 O 3.874500 4.272150 3.837230 3.531512 2.981834 23 O 4.272435 3.874094 2.906479 2.981668 3.531552 6 7 8 9 10 6 C 0.000000 7 H 2.156426 0.000000 8 H 3.381152 2.492847 0.000000 9 H 3.800112 4.281458 2.487094 0.000000 10 H 3.317945 4.929894 4.297588 2.486090 0.000000 11 H 2.154117 4.297406 4.929569 4.192840 2.340204 12 H 1.089119 2.487029 4.281450 4.872089 4.193417 13 H 2.123999 3.828056 4.511032 4.218822 2.902291 14 H 3.274472 4.509833 3.827098 2.582247 1.755083 15 C 3.781413 5.485232 5.484744 4.182670 2.775596 16 C 2.965660 3.891331 3.415944 2.625848 2.799767 17 C 2.238187 3.416790 3.891008 3.698223 3.331192 18 H 3.871685 5.800210 5.799884 4.295237 2.301618 19 H 3.678273 4.063808 3.100952 2.515670 3.519727 20 H 2.449826 3.101073 4.062956 4.449766 4.342633 21 H 4.779111 6.402776 6.402215 5.068170 3.763482 22 O 2.907706 4.566924 5.157892 4.524366 3.363333 23 O 3.838267 5.158325 4.566343 3.037869 2.431434 11 12 13 14 15 11 H 0.000000 12 H 2.486091 0.000000 13 H 1.755061 2.582289 0.000000 14 H 2.902982 4.218226 2.283998 0.000000 15 C 2.775056 4.183962 4.375945 4.376235 0.000000 16 C 3.330446 3.699222 4.251367 3.859073 2.277897 17 C 2.799224 2.627492 3.859698 4.251294 2.277818 18 H 2.301253 4.296178 3.899389 3.899995 1.096820 19 H 4.342292 4.450968 5.063207 4.394867 3.214723 20 H 3.518559 2.516382 4.394784 5.062334 3.214939 21 H 3.762951 5.069578 5.427916 5.428251 1.098387 22 O 2.430792 3.039380 3.975879 4.591099 1.432529 23 O 3.362751 4.525496 4.590941 3.975828 1.432480 16 17 18 19 20 16 C 0.000000 17 C 1.391837 0.000000 18 H 2.972286 2.972262 0.000000 19 H 1.075447 2.237340 3.949796 0.000000 20 H 2.237537 1.075407 3.949782 2.765832 0.000000 21 H 3.037496 3.037341 1.826929 3.808213 3.808605 22 O 2.273166 1.398393 2.070563 3.267334 2.072349 23 O 1.398506 2.273112 2.070551 2.072299 3.267604 21 22 23 21 H 0.000000 22 O 2.072047 0.000000 23 O 2.072042 2.307380 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 -2.068353 -0.701779 -0.708655 2 6 0 -2.067749 0.703409 -0.707988 3 6 0 -1.141436 1.360191 0.091357 4 6 0 -0.736032 0.775079 1.425246 5 6 0 -0.736235 -0.776844 1.424356 6 6 0 -1.142897 -1.360265 0.090171 7 1 0 -2.642101 -1.244988 -1.455556 8 1 0 -2.641041 1.247859 -1.454319 9 1 0 -1.003714 2.436039 -0.007590 10 1 0 0.245295 1.168896 1.728776 11 1 0 0.245284 -1.171308 1.726469 12 1 0 -1.005778 -2.436048 -0.010173 13 1 0 -1.449760 -1.143223 2.180648 14 1 0 -1.450233 1.140775 2.181226 15 6 0 2.373317 -0.000534 0.384197 16 6 0 0.698460 0.696537 -0.993395 17 6 0 0.698516 -0.695300 -0.994496 18 1 0 2.210100 -0.001320 1.468804 19 1 0 0.439863 1.383971 -1.778982 20 1 0 0.438868 -1.381860 -1.780446 21 1 0 3.438611 -0.000488 0.116611 22 8 0 1.744184 -1.153769 -0.187099 23 8 0 1.744449 1.153611 -0.185429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063088 1.0591495 0.9899112 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 656.2915203672 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 2\exercise2_ts_exo_tsb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000034 0.006235 -0.000024 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) = -500.486815165 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 -0.008244399 0.006048112 0.001198423 2 6 -0.008258264 -0.006035502 0.001199052 3 6 0.008623905 -0.000582181 -0.003664348 4 6 -0.000209142 0.002869177 0.004856570 5 6 -0.000201358 -0.002876814 0.004849146 6 6 0.008635655 0.000588858 -0.003664098 7 1 0.000583775 -0.000239689 -0.001144733 8 1 0.000583411 0.000240423 -0.001148745 9 1 -0.002386770 0.000223764 0.000482896 10 1 -0.003318657 0.000543669 -0.001800843 11 1 -0.003324454 -0.000538691 -0.001794523 12 1 -0.002387593 -0.000229290 0.000482288 13 1 0.001503307 0.000582234 -0.001405847 14 1 0.001506774 -0.000581539 -0.001407107 15 6 -0.007244700 0.000008898 -0.007827797 16 6 -0.000803839 0.009534448 0.009098055 17 6 -0.000818049 -0.009549726 0.009104611 18 1 0.003956809 -0.000002773 0.000140142 19 1 0.001628321 -0.002787218 -0.004243051 20 1 0.001641676 0.002788531 -0.004253527 21 1 0.000422982 -0.000003384 0.003737847 22 8 0.004056934 0.005737936 -0.001393112 23 8 0.004053677 -0.005739245 -0.001401298 ------------------------------------------------------------------- Cartesian Forces: Max 0.009549726 RMS 0.004097042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005745785 RMS 0.001407185 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04203 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04729 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05631 0.06218 0.06465 Eigenvalues --- 0.08239 0.08398 0.08865 0.09429 0.11210 Eigenvalues --- 0.11789 0.12182 0.12728 0.15489 0.16234 Eigenvalues --- 0.16921 0.18898 0.23090 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29835 0.30385 Eigenvalues --- 0.31001 0.32082 0.33288 0.33984 0.35163 Eigenvalues --- 0.35185 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40716 0.40993 0.43290 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D95 1 -0.55605 -0.55547 -0.18267 0.18265 0.14319 D98 R23 D87 D85 D14 1 -0.14307 0.13454 -0.11446 0.11442 -0.11016 RFO step: Lambda0=7.626095408D-04 Lambda=-3.68443203D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02749843 RMS(Int)= 0.00035303 Iteration 2 RMS(Cart)= 0.00034664 RMS(Int)= 0.00016652 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65542 -0.00454 0.00000 0.00381 0.00354 2.65896 R2 2.62406 0.00575 0.00000 -0.00468 -0.00481 2.61926 R3 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R4 2.62418 0.00574 0.00000 -0.00477 -0.00490 2.61928 R5 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R6 2.85715 0.00125 0.00000 0.00505 0.00510 2.86225 R7 2.05816 -0.00012 0.00000 -0.00022 -0.00022 2.05794 R8 4.22655 0.00084 0.00000 0.12888 0.12902 4.35557 R9 2.93271 0.00133 0.00000 0.01204 0.01196 2.94467 R10 2.07889 -0.00229 0.00000 -0.00844 -0.00844 2.07045 R11 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R12 2.85705 0.00125 0.00000 0.00512 0.00517 2.86222 R13 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R14 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R15 2.05814 -0.00012 0.00000 -0.00019 -0.00019 2.05795 R16 4.22956 0.00084 0.00000 0.12740 0.12754 4.35710 R17 4.34943 0.00153 0.00000 0.07388 0.07387 4.42330 R18 4.34874 0.00153 0.00000 0.07390 0.07390 4.42263 R19 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R20 2.07565 -0.00055 0.00000 0.00032 0.00032 2.07596 R21 2.70709 -0.00401 0.00000 -0.01496 -0.01507 2.69201 R22 2.70700 -0.00401 0.00000 -0.01491 -0.01503 2.69197 R23 2.63019 0.00240 0.00000 -0.00815 -0.00773 2.62246 R24 2.03230 0.00089 0.00000 0.00288 0.00288 2.03518 R25 2.64279 -0.00220 0.00000 -0.01150 -0.01150 2.63129 R26 2.03222 0.00090 0.00000 0.00294 0.00294 2.03516 R27 2.64258 -0.00220 0.00000 -0.01136 -0.01136 2.63123 A1 2.06423 -0.00014 0.00000 0.00341 0.00329 2.06752 A2 2.09459 0.00001 0.00000 -0.00351 -0.00379 2.09080 A3 2.10594 -0.00008 0.00000 -0.00657 -0.00680 2.09914 A4 2.06408 -0.00015 0.00000 0.00349 0.00336 2.06744 A5 2.09464 0.00001 0.00000 -0.00355 -0.00383 2.09080 A6 2.10601 -0.00008 0.00000 -0.00660 -0.00683 2.09918 A7 2.09863 -0.00030 0.00000 0.00100 0.00123 2.09987 A8 2.09353 -0.00069 0.00000 -0.01165 -0.01207 2.08146 A9 1.70038 0.00291 0.00000 0.02244 0.02232 1.72270 A10 2.01365 0.00020 0.00000 0.00484 0.00494 2.01859 A11 1.66341 -0.00130 0.00000 -0.02544 -0.02540 1.63800 A12 1.71633 0.00018 0.00000 0.01632 0.01654 1.73287 A13 1.96758 -0.00039 0.00000 -0.00013 -0.00031 1.96727 A14 1.92204 -0.00001 0.00000 -0.00743 -0.00718 1.91486 A15 1.87854 0.00009 0.00000 -0.00030 -0.00034 1.87820 A16 1.93720 0.00030 0.00000 0.01026 0.01012 1.94731 A17 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A18 1.84413 -0.00013 0.00000 -0.00039 -0.00045 1.84368 A19 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A20 1.93723 0.00030 0.00000 0.01025 0.01012 1.94735 A21 1.90925 0.00015 0.00000 -0.00232 -0.00216 1.90709 A22 1.92192 -0.00001 0.00000 -0.00742 -0.00717 1.91475 A23 1.87870 0.00009 0.00000 -0.00034 -0.00037 1.87833 A24 1.84408 -0.00013 0.00000 -0.00037 -0.00043 1.84365 A25 2.09894 -0.00030 0.00000 0.00086 0.00110 2.10004 A26 2.09360 -0.00069 0.00000 -0.01171 -0.01214 2.08146 A27 1.69980 0.00291 0.00000 0.02274 0.02262 1.72242 A28 2.01374 0.00020 0.00000 0.00478 0.00488 2.01862 A29 1.66264 -0.00129 0.00000 -0.02515 -0.02511 1.63753 A30 1.71654 0.00018 0.00000 0.01639 0.01661 1.73316 A31 2.15115 0.00000 0.00000 0.00515 0.00497 2.15612 A32 2.15162 0.00000 0.00000 0.00506 0.00489 2.15651 A33 1.96626 -0.00221 0.00000 -0.04330 -0.04327 1.92299 A34 1.90544 -0.00010 0.00000 0.01091 0.01096 1.91640 A35 1.90548 -0.00011 0.00000 0.01089 0.01094 1.91642 A36 1.90585 0.00047 0.00000 0.01019 0.01011 1.91597 A37 1.90590 0.00048 0.00000 0.01016 0.01008 1.91599 A38 1.87258 0.00166 0.00000 0.00327 0.00293 1.87552 A39 1.87249 -0.00033 0.00000 -0.00665 -0.00664 1.86586 A40 1.53760 0.00144 0.00000 0.00808 0.00758 1.54518 A41 1.81120 0.00233 0.00000 0.03127 0.03120 1.84240 A42 2.26353 -0.00235 0.00000 -0.03637 -0.03619 2.22734 A43 1.90420 -0.00096 0.00000 -0.00058 -0.00081 1.90338 A44 1.97464 0.00160 0.00000 0.02151 0.02103 1.99567 A45 1.87201 -0.00033 0.00000 -0.00639 -0.00637 1.86564 A46 1.53665 0.00144 0.00000 0.00870 0.00821 1.54486 A47 1.81109 0.00233 0.00000 0.03140 0.03133 1.84242 A48 2.26398 -0.00235 0.00000 -0.03667 -0.03649 2.22749 A49 1.90438 -0.00095 0.00000 -0.00069 -0.00094 1.90343 A50 1.97491 0.00161 0.00000 0.02138 0.02088 1.99578 A51 1.06670 -0.00019 0.00000 -0.00783 -0.00792 1.05879 A52 1.81148 -0.00015 0.00000 -0.00281 -0.00281 1.80867 A53 1.81125 -0.00015 0.00000 -0.00280 -0.00279 1.80845 A54 1.86996 0.00008 0.00000 -0.00300 -0.00315 1.86681 A55 1.87000 0.00008 0.00000 -0.00302 -0.00317 1.86683 D1 0.00022 0.00000 0.00000 -0.00017 -0.00017 0.00005 D2 2.93797 -0.00118 0.00000 -0.03729 -0.03745 2.90052 D3 -2.93771 0.00118 0.00000 0.03701 0.03717 -2.90054 D4 0.00004 0.00000 0.00000 -0.00012 -0.00011 -0.00007 D5 0.60633 0.00163 0.00000 -0.00740 -0.00728 0.59904 D6 -2.96533 -0.00042 0.00000 -0.02237 -0.02209 -2.98741 D7 -1.14826 0.00143 0.00000 0.00808 0.00819 -1.14007 D8 -2.74031 0.00045 0.00000 -0.04445 -0.04443 -2.78474 D9 -0.02877 -0.00160 0.00000 -0.05942 -0.05924 -0.08801 D10 1.78829 0.00025 0.00000 -0.02897 -0.02896 1.75933 D11 -0.60706 -0.00163 0.00000 0.00777 0.00765 -0.59941 D12 2.96588 0.00042 0.00000 0.02198 0.02170 2.98757 D13 1.14872 -0.00144 0.00000 -0.00821 -0.00833 1.14039 D14 2.73975 -0.00045 0.00000 0.04477 0.04475 2.78450 D15 0.02950 0.00160 0.00000 0.05898 0.05880 0.08830 D16 -1.78765 -0.00026 0.00000 0.02878 0.02877 -1.75888 D17 0.57646 0.00147 0.00000 -0.00858 -0.00846 0.56800 D18 2.75040 0.00157 0.00000 -0.00090 -0.00092 2.74948 D19 -1.53059 0.00146 0.00000 -0.00539 -0.00534 -1.53593 D20 -2.97767 -0.00069 0.00000 -0.02603 -0.02602 -3.00369 D21 -0.80373 -0.00059 0.00000 -0.01836 -0.01848 -0.82221 D22 1.19846 -0.00070 0.00000 -0.02284 -0.02290 1.17556 D23 -1.20016 -0.00110 0.00000 -0.01958 -0.01936 -1.21952 D24 0.97378 -0.00100 0.00000 -0.01190 -0.01182 0.96195 D25 2.97597 -0.00110 0.00000 -0.01639 -0.01624 2.95973 D26 -0.99973 0.00104 0.00000 0.01172 0.01158 -0.98815 D27 1.29040 -0.00100 0.00000 -0.02567 -0.02572 1.26468 D28 -3.01410 0.00118 0.00000 0.00075 0.00083 -3.01328 D29 1.12051 0.00101 0.00000 0.01165 0.01141 1.13192 D30 -2.87255 -0.00103 0.00000 -0.02575 -0.02589 -2.89844 D31 -0.89387 0.00115 0.00000 0.00067 0.00066 -0.89321 D32 -3.12671 0.00097 0.00000 0.01415 0.01382 -3.11289 D33 -0.83658 -0.00107 0.00000 -0.02324 -0.02348 -0.86006 D34 1.14210 0.00111 0.00000 0.00318 0.00307 1.14517 D35 -0.00084 0.00000 0.00000 0.00026 0.00026 -0.00057 D36 2.16463 -0.00007 0.00000 -0.00175 -0.00166 2.16297 D37 -2.09042 0.00004 0.00000 0.00236 0.00241 -2.08801 D38 -2.16645 0.00007 0.00000 0.00229 0.00220 -2.16424 D39 -0.00098 0.00000 0.00000 0.00028 0.00028 -0.00071 D40 2.02716 0.00011 0.00000 0.00439 0.00434 2.03150 D41 2.08856 -0.00004 0.00000 -0.00179 -0.00184 2.08672 D42 -2.02916 -0.00011 0.00000 -0.00381 -0.00377 -2.03293 D43 -0.00102 0.00000 0.00000 0.00030 0.00030 -0.00072 D44 -1.74662 -0.00017 0.00000 -0.02750 -0.02753 -1.77415 D45 0.44469 -0.00046 0.00000 -0.02568 -0.02591 0.41878 D46 2.51265 -0.00020 0.00000 -0.02329 -0.02340 2.48925 D47 -0.57503 -0.00147 0.00000 0.00809 0.00797 -0.56706 D48 2.97788 0.00069 0.00000 0.02626 0.02625 3.00413 D49 1.20050 0.00110 0.00000 0.01960 0.01938 1.21988 D50 -2.74891 -0.00157 0.00000 0.00041 0.00043 -2.74848 D51 0.80401 0.00059 0.00000 0.01858 0.01870 0.82271 D52 -0.97338 0.00100 0.00000 0.01192 0.01183 -0.96154 D53 1.53212 -0.00147 0.00000 0.00488 0.00483 1.53695 D54 -1.19816 0.00070 0.00000 0.02305 0.02311 -1.17504 D55 -2.97554 0.00111 0.00000 0.01639 0.01624 -2.95930 D56 -0.44332 0.00046 0.00000 0.02527 0.02549 -0.41782 D57 1.74790 0.00017 0.00000 0.02708 0.02712 1.77502 D58 -2.51126 0.00020 0.00000 0.02285 0.02296 -2.48830 D59 0.99967 -0.00104 0.00000 -0.01176 -0.01162 0.98805 D60 -1.29047 0.00100 0.00000 0.02564 0.02569 -1.26478 D61 3.01400 -0.00118 0.00000 -0.00077 -0.00085 3.01315 D62 -1.12061 -0.00101 0.00000 -0.01167 -0.01143 -1.13204 D63 2.87243 0.00103 0.00000 0.02574 0.02588 2.89831 D64 0.89371 -0.00115 0.00000 -0.00067 -0.00066 0.89305 D65 3.12663 -0.00097 0.00000 -0.01417 -0.01384 3.11279 D66 0.83649 0.00107 0.00000 0.02323 0.02347 0.85996 D67 -1.14223 -0.00111 0.00000 -0.00318 -0.00307 -1.14530 D68 -0.48476 0.00060 0.00000 0.03156 0.03155 -0.45321 D69 1.23120 0.00048 0.00000 0.02849 0.02848 1.25968 D70 0.48416 -0.00060 0.00000 -0.03138 -0.03137 0.45279 D71 -1.23218 -0.00048 0.00000 -0.02829 -0.02829 -1.26047 D72 2.59066 0.00012 0.00000 0.00447 0.00451 2.59517 D73 -2.59062 -0.00012 0.00000 -0.00453 -0.00456 -2.59518 D74 -1.57206 -0.00082 0.00000 -0.00365 -0.00362 -1.57567 D75 -0.47015 -0.00106 0.00000 -0.01265 -0.01269 -0.48284 D76 0.47010 0.00105 0.00000 0.01265 0.01269 0.48279 D77 1.57200 0.00081 0.00000 0.00365 0.00363 1.57563 D78 1.98483 -0.00027 0.00000 -0.02239 -0.02241 1.96241 D79 -2.14167 -0.00278 0.00000 -0.06247 -0.06254 -2.20421 D80 -0.07806 -0.00102 0.00000 -0.04305 -0.04322 -0.12128 D81 -1.98465 0.00027 0.00000 0.02226 0.02228 -1.96236 D82 2.14179 0.00278 0.00000 0.06238 0.06244 2.20423 D83 0.07821 0.00102 0.00000 0.04294 0.04311 0.12132 D84 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 D85 1.78400 0.00053 0.00000 -0.01198 -0.01195 1.77204 D86 -1.95134 -0.00209 0.00000 -0.03287 -0.03269 -1.98403 D87 -1.78556 -0.00053 0.00000 0.01304 0.01300 -1.77255 D88 -0.00155 0.00000 0.00000 0.00104 0.00102 -0.00052 D89 2.54631 -0.00261 0.00000 -0.01985 -0.01971 2.52659 D90 1.95158 0.00209 0.00000 0.03270 0.03252 1.98410 D91 -2.54759 0.00262 0.00000 0.02070 0.02055 -2.52705 D92 0.00026 0.00000 0.00000 -0.00019 -0.00019 0.00007 D93 1.94260 -0.00021 0.00000 -0.01918 -0.01911 1.92349 D94 -0.04919 -0.00057 0.00000 -0.02665 -0.02667 -0.07586 D95 -2.70215 0.00288 0.00000 0.00971 0.01021 -2.69194 D96 -1.94249 0.00021 0.00000 0.01918 0.01910 -1.92339 D97 0.04878 0.00057 0.00000 0.02695 0.02697 0.07575 D98 2.70329 -0.00288 0.00000 -0.01041 -0.01094 2.69235 Item Value Threshold Converged? Maximum Force 0.005746 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.117970 0.001800 NO RMS Displacement 0.027457 0.001200 NO Predicted change in Energy=-1.623532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111886 -0.702545 -0.658967 2 6 0 -2.111304 0.704515 -0.658144 3 6 0 -1.169443 1.364107 0.115810 4 6 0 -0.721143 0.778239 1.438654 5 6 0 -0.721405 -0.780015 1.437605 6 6 0 -1.170658 -1.363903 0.114228 7 1 0 -2.677616 -1.242603 -1.415666 8 1 0 -2.676532 1.245930 -1.414248 9 1 0 -1.060543 2.443143 0.016909 10 1 0 0.261937 1.180741 1.706918 11 1 0 0.261714 -1.183248 1.704627 12 1 0 -1.062600 -2.442893 0.013911 13 1 0 -1.410780 -1.143038 2.212497 14 1 0 -1.410954 1.140443 2.213539 15 6 0 2.415209 -0.000756 0.342174 16 6 0 0.731562 0.694399 -1.002258 17 6 0 0.731355 -0.693349 -1.003290 18 1 0 2.262969 -0.001525 1.429351 19 1 0 0.455493 1.352401 -1.808905 20 1 0 0.454703 -1.350196 -1.810671 21 1 0 3.488922 -0.000803 0.109879 22 8 0 1.797694 -1.148748 -0.232404 23 8 0 1.798136 1.148276 -0.230735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407060 0.000000 3 C 2.399902 1.386063 0.000000 4 C 2.920085 2.516852 1.514639 0.000000 5 C 2.516953 2.920242 2.558347 1.558254 0.000000 6 C 1.386050 2.399943 2.728011 2.558308 1.514622 7 H 1.088259 2.164675 3.378601 4.007335 3.490259 8 H 2.164678 1.088258 2.150897 3.490176 4.007498 9 H 3.384890 2.140706 1.089017 2.215504 3.538664 10 H 3.844374 3.384166 2.148044 1.095637 2.209990 11 H 3.384025 3.844158 3.325893 2.210018 1.095637 12 H 2.140696 3.384910 3.809862 3.538669 2.215509 13 H 2.988459 3.484934 3.277211 2.183056 1.098854 14 H 3.484135 2.987823 2.123397 1.098852 2.183051 15 C 4.689284 4.689069 3.842372 3.412596 3.412560 16 C 3.186612 2.863636 2.304866 2.841731 3.199679 17 C 2.864029 3.186512 3.016379 3.199752 2.841829 18 H 4.898148 4.897999 3.920688 3.084322 3.084251 19 H 3.483762 2.886600 2.518945 3.501539 4.058586 20 H 2.886737 3.483468 3.703596 4.058443 3.501376 21 H 5.696720 5.696479 4.854213 4.482990 4.482955 22 O 3.958013 4.346965 3.903792 3.584725 3.044791 23 O 4.347090 3.957692 2.995530 3.044758 3.584655 6 7 8 9 10 6 C 0.000000 7 H 2.150864 0.000000 8 H 3.378628 2.488534 0.000000 9 H 3.809881 4.272227 2.468390 0.000000 10 H 3.326289 4.925860 4.287251 2.489727 0.000000 11 H 2.147951 4.287122 4.925604 4.212774 2.363990 12 H 1.089018 2.468333 4.272216 4.886037 4.213240 13 H 2.123481 3.844263 4.523557 4.219474 2.907497 14 H 3.276675 4.522662 3.843650 2.577789 1.748385 15 C 3.842990 5.528929 5.528569 4.261372 2.809812 16 C 3.016884 3.942763 3.476928 2.703415 2.792259 17 C 2.305676 3.477473 3.942509 3.753569 3.328332 18 H 3.921150 5.834705 5.834455 4.360863 2.340710 19 H 3.704203 4.087183 3.158587 2.611835 3.525329 20 H 2.519369 3.158960 4.086766 4.474979 4.337768 21 H 4.854868 6.472678 6.472258 5.165186 3.789461 22 O 2.996257 4.630046 5.210560 4.597103 3.397946 23 O 3.904328 5.210828 4.629567 3.148023 2.472946 11 12 13 14 15 11 H 0.000000 12 H 2.489786 0.000000 13 H 1.748366 2.577718 0.000000 14 H 2.907980 4.219006 2.283481 0.000000 15 C 2.809290 4.262270 4.409207 4.409520 0.000000 16 C 3.327693 3.754227 4.277903 3.889818 2.263936 17 C 2.791663 2.704418 3.890019 4.277881 2.263918 18 H 2.340357 4.361555 3.925914 3.926417 1.097785 19 H 4.337278 4.475659 5.087422 4.439438 3.209153 20 H 3.524547 2.612526 4.439461 5.087064 3.209254 21 H 3.788967 5.166175 5.452777 5.453128 1.098553 22 O 2.472350 3.149089 4.033841 4.638798 1.424552 23 O 3.397385 4.597843 4.638603 4.033955 1.424528 16 17 18 19 20 16 C 0.000000 17 C 1.387748 0.000000 18 H 2.956728 2.956722 0.000000 19 H 1.076968 2.215899 3.947960 0.000000 20 H 2.215976 1.076962 3.947972 2.702598 0.000000 21 H 3.053390 3.053350 1.801102 3.835959 3.836126 22 O 2.264178 1.392385 2.072204 3.246938 2.082098 23 O 1.392419 2.264166 2.072197 2.082061 3.247056 21 22 23 21 H 0.000000 22 O 2.072484 0.000000 23 O 2.072477 2.297025 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 -2.103772 -0.703071 -0.716671 2 6 0 -2.103414 0.703989 -0.716306 3 6 0 -1.183181 1.363982 0.082913 4 6 0 -0.771167 0.778620 1.417726 5 6 0 -0.771177 -0.779634 1.417194 6 6 0 -1.183962 -1.364029 0.082214 7 1 0 -2.648505 -1.243466 -1.488388 8 1 0 -2.647815 1.245068 -1.487777 9 1 0 -1.071769 2.443001 -0.013334 10 1 0 0.204146 1.181361 1.712658 11 1 0 0.204324 -1.182628 1.711156 12 1 0 -1.073045 -2.443036 -0.014745 13 1 0 -1.481448 -1.142504 2.173051 14 1 0 -1.481977 1.140978 2.173321 15 6 0 2.394130 -0.000262 0.407749 16 6 0 0.747806 0.694191 -0.982488 17 6 0 0.747825 -0.693557 -0.983059 18 1 0 2.212194 -0.000692 1.490354 19 1 0 0.493822 1.351883 -1.796609 20 1 0 0.493466 -1.350714 -1.797487 21 1 0 3.473797 -0.000222 0.204926 22 8 0 1.792734 -1.148538 -0.183126 23 8 0 1.792801 1.148487 -0.182218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097462 1.0247620 0.9593552 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 652.1124109400 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:\Transition structures stuff\Exercise 2\exercise2_ts_exo_tsb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000139 0.005298 -0.000042 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) = -500.488547339 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 -0.001313043 0.000249926 0.000002652 2 6 -0.001321808 -0.000251905 -0.000005393 3 6 0.000988027 0.000062768 -0.000508460 4 6 -0.000469439 -0.000037242 0.000449656 5 6 -0.000469458 0.000033959 0.000443890 6 6 0.000983920 -0.000053429 -0.000512231 7 1 -0.000001422 0.000008942 -0.000053786 8 1 -0.000002101 -0.000008985 -0.000053210 9 1 -0.000297287 0.000081971 0.000328916 10 1 -0.000232188 0.000223809 -0.000411459 11 1 -0.000232123 -0.000222220 -0.000405325 12 1 -0.000293466 -0.000081266 0.000326944 13 1 0.000003368 0.000012436 0.000040736 14 1 0.000006309 -0.000012923 0.000042682 15 6 0.000131364 -0.000000428 -0.000640333 16 6 -0.000531278 0.001374220 0.001105130 17 6 -0.000528648 -0.001379089 0.001102657 18 1 0.000254620 -0.000000905 0.000344196 19 1 0.000288129 -0.000355553 -0.000552158 20 1 0.000292262 0.000356641 -0.000549789 21 1 0.000049332 -0.000000750 0.000214460 22 8 0.001345184 0.000041943 -0.000354306 23 8 0.001349745 -0.000041921 -0.000355469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379089 RMS 0.000541461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013758 RMS 0.000248372 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00735 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03318 0.03725 Eigenvalues --- 0.04127 0.04286 0.04726 0.05036 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08230 0.08346 0.08869 0.09355 0.11191 Eigenvalues --- 0.11771 0.12154 0.12715 0.15482 0.16224 Eigenvalues --- 0.16912 0.18887 0.23043 0.23907 0.25520 Eigenvalues --- 0.26043 0.27575 0.28249 0.29812 0.30385 Eigenvalues --- 0.30982 0.32070 0.33289 0.33978 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38802 0.38925 Eigenvalues --- 0.40708 0.40976 0.43201 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 -0.55823 -0.55790 0.18003 -0.17994 -0.14546 D95 R23 D85 D87 D5 1 0.14543 0.13254 0.11211 -0.11200 0.10537 RFO step: Lambda0=3.061935830D-06 Lambda=-2.22663826D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00852423 RMS(Int)= 0.00007493 Iteration 2 RMS(Cart)= 0.00006694 RMS(Int)= 0.00004251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65896 -0.00009 0.00000 0.00188 0.00187 2.66083 R2 2.61926 0.00101 0.00000 0.00051 0.00051 2.61977 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61928 0.00101 0.00000 0.00042 0.00042 2.61970 R5 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R6 2.86225 0.00009 0.00000 0.00070 0.00067 2.86292 R7 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R8 4.35557 0.00064 0.00000 0.02448 0.02451 4.38007 R9 2.94467 -0.00003 0.00000 0.00035 0.00032 2.94499 R10 2.07045 0.00016 0.00000 -0.00018 -0.00023 2.07022 R11 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R12 2.86222 0.00009 0.00000 0.00078 0.00075 2.86297 R13 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R14 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R15 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R16 4.35710 0.00064 0.00000 0.02217 0.02219 4.37929 R17 4.42330 0.00052 0.00000 0.00019 0.00018 4.42348 R18 4.42263 0.00052 0.00000 0.00088 0.00086 4.42350 R19 2.07451 0.00027 0.00000 0.00174 0.00177 2.07628 R20 2.07596 0.00000 0.00000 -0.00087 -0.00087 2.07510 R21 2.69201 -0.00013 0.00000 0.00074 0.00071 2.69272 R22 2.69197 -0.00013 0.00000 0.00083 0.00079 2.69276 R23 2.62246 0.00089 0.00000 0.00197 0.00205 2.62452 R24 2.03518 0.00012 0.00000 0.00056 0.00056 2.03573 R25 2.63129 0.00053 0.00000 0.00093 0.00100 2.63229 R26 2.03516 0.00012 0.00000 0.00060 0.00060 2.03576 R27 2.63123 0.00052 0.00000 0.00113 0.00119 2.63242 A1 2.06752 -0.00010 0.00000 0.00018 0.00018 2.06770 A2 2.09080 0.00001 0.00000 -0.00063 -0.00063 2.09017 A3 2.09914 0.00007 0.00000 0.00013 0.00013 2.09927 A4 2.06744 -0.00011 0.00000 0.00033 0.00033 2.06778 A5 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09016 A6 2.09918 0.00008 0.00000 0.00006 0.00006 2.09924 A7 2.09987 -0.00011 0.00000 -0.00048 -0.00048 2.09939 A8 2.08146 -0.00005 0.00000 -0.00064 -0.00068 2.08078 A9 1.72270 0.00058 0.00000 0.00416 0.00417 1.72687 A10 2.01859 0.00000 0.00000 -0.00178 -0.00177 2.01682 A11 1.63800 -0.00025 0.00000 -0.00390 -0.00392 1.63409 A12 1.73287 0.00002 0.00000 0.00634 0.00634 1.73921 A13 1.96727 0.00007 0.00000 0.00047 0.00048 1.96774 A14 1.91486 0.00000 0.00000 -0.00495 -0.00498 1.90988 A15 1.87820 -0.00003 0.00000 0.00166 0.00168 1.87987 A16 1.94731 -0.00006 0.00000 0.00253 0.00254 1.94985 A17 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A18 1.84368 0.00003 0.00000 0.00025 0.00026 1.84394 A19 1.96724 0.00007 0.00000 0.00051 0.00052 1.96776 A20 1.94735 -0.00006 0.00000 0.00249 0.00250 1.94985 A21 1.90709 0.00000 0.00000 0.00005 0.00003 1.90713 A22 1.91475 0.00000 0.00000 -0.00486 -0.00489 1.90986 A23 1.87833 -0.00003 0.00000 0.00150 0.00152 1.87984 A24 1.84365 0.00003 0.00000 0.00031 0.00032 1.84398 A25 2.10004 -0.00011 0.00000 -0.00075 -0.00075 2.09929 A26 2.08146 -0.00005 0.00000 -0.00068 -0.00072 2.08074 A27 1.72242 0.00058 0.00000 0.00462 0.00464 1.72705 A28 2.01862 0.00000 0.00000 -0.00187 -0.00186 2.01676 A29 1.63753 -0.00025 0.00000 -0.00330 -0.00332 1.63422 A30 1.73316 0.00002 0.00000 0.00621 0.00621 1.73937 A31 2.15612 0.00021 0.00000 -0.00129 -0.00132 2.15480 A32 2.15651 0.00021 0.00000 -0.00170 -0.00173 2.15478 A33 1.92299 0.00018 0.00000 -0.00302 -0.00308 1.91991 A34 1.91640 -0.00023 0.00000 0.00260 0.00271 1.91910 A35 1.91642 -0.00023 0.00000 0.00254 0.00265 1.91907 A36 1.91597 -0.00005 0.00000 -0.00018 -0.00015 1.91582 A37 1.91599 -0.00005 0.00000 -0.00024 -0.00021 1.91578 A38 1.87552 0.00038 0.00000 -0.00164 -0.00187 1.87365 A39 1.86586 -0.00010 0.00000 -0.00166 -0.00167 1.86419 A40 1.54518 0.00016 0.00000 -0.00033 -0.00038 1.54480 A41 1.84240 0.00054 0.00000 0.01936 0.01939 1.86179 A42 2.22734 -0.00024 0.00000 -0.00777 -0.00777 2.21957 A43 1.90338 -0.00017 0.00000 -0.00071 -0.00082 1.90256 A44 1.99567 0.00010 0.00000 -0.00067 -0.00073 1.99495 A45 1.86564 -0.00010 0.00000 -0.00122 -0.00123 1.86441 A46 1.54486 0.00016 0.00000 0.00037 0.00033 1.54520 A47 1.84242 0.00054 0.00000 0.01943 0.01946 1.86188 A48 2.22749 -0.00024 0.00000 -0.00811 -0.00811 2.21938 A49 1.90343 -0.00017 0.00000 -0.00089 -0.00100 1.90243 A50 1.99578 0.00010 0.00000 -0.00089 -0.00096 1.99483 A51 1.05879 -0.00018 0.00000 0.00245 0.00244 1.06123 A52 1.80867 0.00013 0.00000 0.01397 0.01393 1.82260 A53 1.80845 0.00013 0.00000 0.01417 0.01414 1.82259 A54 1.86681 -0.00004 0.00000 -0.00113 -0.00134 1.86548 A55 1.86683 -0.00004 0.00000 -0.00116 -0.00137 1.86545 D1 0.00005 0.00000 0.00000 -0.00024 -0.00024 -0.00018 D2 2.90052 -0.00009 0.00000 -0.00140 -0.00140 2.89912 D3 -2.90054 0.00009 0.00000 0.00120 0.00120 -2.89934 D4 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D5 0.59904 0.00025 0.00000 -0.00008 -0.00008 0.59896 D6 -2.98741 -0.00015 0.00000 -0.00890 -0.00889 -2.99631 D7 -1.14007 0.00022 0.00000 0.00117 0.00118 -1.13889 D8 -2.78474 0.00015 0.00000 -0.00162 -0.00163 -2.78637 D9 -0.08801 -0.00025 0.00000 -0.01045 -0.01044 -0.09845 D10 1.75933 0.00012 0.00000 -0.00038 -0.00037 1.75896 D11 -0.59941 -0.00025 0.00000 0.00077 0.00077 -0.59864 D12 2.98757 0.00015 0.00000 0.00854 0.00853 2.99610 D13 1.14039 -0.00022 0.00000 -0.00141 -0.00141 1.13898 D14 2.78450 -0.00015 0.00000 0.00204 0.00205 2.78655 D15 0.08830 0.00025 0.00000 0.00981 0.00980 0.09811 D16 -1.75888 -0.00012 0.00000 -0.00014 -0.00014 -1.75902 D17 0.56800 0.00028 0.00000 -0.00097 -0.00097 0.56703 D18 2.74948 0.00025 0.00000 -0.00109 -0.00110 2.74838 D19 -1.53593 0.00027 0.00000 -0.00244 -0.00244 -1.53837 D20 -3.00369 -0.00011 0.00000 -0.00821 -0.00821 -3.01190 D21 -0.82221 -0.00014 0.00000 -0.00833 -0.00833 -0.83055 D22 1.17556 -0.00012 0.00000 -0.00967 -0.00967 1.16589 D23 -1.21952 -0.00022 0.00000 -0.00337 -0.00338 -1.22290 D24 0.96195 -0.00025 0.00000 -0.00348 -0.00350 0.95845 D25 2.95973 -0.00023 0.00000 -0.00483 -0.00484 2.95489 D26 -0.98815 0.00011 0.00000 0.00181 0.00182 -0.98633 D27 1.26468 -0.00010 0.00000 -0.00695 -0.00695 1.25773 D28 -3.01328 0.00010 0.00000 -0.00579 -0.00577 -3.01905 D29 1.13192 0.00004 0.00000 0.00118 0.00117 1.13309 D30 -2.89844 -0.00017 0.00000 -0.00758 -0.00760 -2.90603 D31 -0.89321 0.00003 0.00000 -0.00642 -0.00642 -0.89962 D32 -3.11289 -0.00001 0.00000 -0.00049 -0.00050 -3.11339 D33 -0.86006 -0.00022 0.00000 -0.00925 -0.00927 -0.86933 D34 1.14517 -0.00002 0.00000 -0.00809 -0.00809 1.13708 D35 -0.00057 0.00000 0.00000 0.00070 0.00071 0.00013 D36 2.16297 0.00000 0.00000 -0.00342 -0.00345 2.15952 D37 -2.08801 0.00000 0.00000 -0.00155 -0.00156 -2.08957 D38 -2.16424 0.00000 0.00000 0.00495 0.00498 -2.15927 D39 -0.00071 0.00000 0.00000 0.00082 0.00082 0.00011 D40 2.03150 0.00000 0.00000 0.00270 0.00271 2.03421 D41 2.08672 0.00000 0.00000 0.00313 0.00315 2.08987 D42 -2.03293 0.00000 0.00000 -0.00100 -0.00101 -2.03394 D43 -0.00072 0.00000 0.00000 0.00088 0.00088 0.00016 D44 -1.77415 -0.00016 0.00000 -0.00533 -0.00529 -1.77945 D45 0.41878 -0.00011 0.00000 -0.00656 -0.00654 0.41224 D46 2.48925 -0.00013 0.00000 -0.00501 -0.00499 2.48427 D47 -0.56706 -0.00029 0.00000 -0.00027 -0.00026 -0.56732 D48 3.00413 0.00011 0.00000 0.00798 0.00797 3.01211 D49 1.21988 0.00022 0.00000 0.00299 0.00300 1.22288 D50 -2.74848 -0.00025 0.00000 -0.00019 -0.00018 -2.74866 D51 0.82271 0.00014 0.00000 0.00805 0.00805 0.83076 D52 -0.96154 0.00025 0.00000 0.00307 0.00308 -0.95846 D53 1.53695 -0.00027 0.00000 0.00112 0.00112 1.53808 D54 -1.17504 0.00012 0.00000 0.00936 0.00936 -1.16568 D55 -2.95930 0.00023 0.00000 0.00438 0.00439 -2.95491 D56 -0.41782 0.00011 0.00000 0.00543 0.00541 -0.41242 D57 1.77502 0.00015 0.00000 0.00428 0.00425 1.77927 D58 -2.48830 0.00013 0.00000 0.00385 0.00383 -2.48447 D59 0.98805 -0.00011 0.00000 -0.00174 -0.00174 0.98632 D60 -1.26478 0.00010 0.00000 0.00704 0.00704 -1.25773 D61 3.01315 -0.00010 0.00000 0.00590 0.00588 3.01903 D62 -1.13204 -0.00004 0.00000 -0.00104 -0.00103 -1.13307 D63 2.89831 0.00017 0.00000 0.00774 0.00775 2.90606 D64 0.89305 -0.00003 0.00000 0.00660 0.00659 0.89965 D65 3.11279 0.00001 0.00000 0.00062 0.00064 3.11343 D66 0.85996 0.00022 0.00000 0.00939 0.00942 0.86938 D67 -1.14530 0.00002 0.00000 0.00826 0.00826 -1.13704 D68 -0.45321 0.00014 0.00000 0.00695 0.00692 -0.44628 D69 1.25968 0.00019 0.00000 0.01633 0.01634 1.27602 D70 0.45279 -0.00013 0.00000 -0.00645 -0.00643 0.44636 D71 -1.26047 -0.00019 0.00000 -0.01548 -0.01549 -1.27596 D72 2.59517 0.00007 0.00000 -0.00337 -0.00343 2.59174 D73 -2.59518 -0.00007 0.00000 0.00333 0.00339 -2.59179 D74 -1.57567 -0.00002 0.00000 -0.00385 -0.00385 -1.57952 D75 -0.48284 -0.00017 0.00000 0.00284 0.00297 -0.47987 D76 0.48279 0.00017 0.00000 -0.00277 -0.00291 0.47988 D77 1.57563 0.00002 0.00000 0.00392 0.00391 1.57954 D78 1.96241 -0.00043 0.00000 -0.03452 -0.03448 1.92794 D79 -2.20421 -0.00038 0.00000 -0.03672 -0.03666 -2.24087 D80 -0.12128 -0.00025 0.00000 -0.03807 -0.03809 -0.15937 D81 -1.96236 0.00043 0.00000 0.03435 0.03431 -1.92805 D82 2.20423 0.00038 0.00000 0.03662 0.03656 2.24080 D83 0.12132 0.00025 0.00000 0.03794 0.03796 0.15928 D84 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D85 1.77204 0.00001 0.00000 -0.00433 -0.00435 1.76770 D86 -1.98403 -0.00049 0.00000 -0.02154 -0.02155 -2.00558 D87 -1.77255 -0.00001 0.00000 0.00549 0.00550 -1.76705 D88 -0.00052 0.00000 0.00000 0.00116 0.00115 0.00063 D89 2.52659 -0.00050 0.00000 -0.01605 -0.01605 2.51054 D90 1.98410 0.00049 0.00000 0.02132 0.02133 2.00544 D91 -2.52705 0.00050 0.00000 0.01699 0.01699 -2.51006 D92 0.00007 0.00000 0.00000 -0.00022 -0.00022 -0.00015 D93 1.92349 -0.00006 0.00000 -0.01600 -0.01595 1.90754 D94 -0.07586 -0.00013 0.00000 -0.02357 -0.02358 -0.09944 D95 -2.69194 0.00041 0.00000 -0.00728 -0.00724 -2.69918 D96 -1.92339 0.00006 0.00000 0.01590 0.01584 -1.90754 D97 0.07575 0.00013 0.00000 0.02392 0.02393 0.09968 D98 2.69235 -0.00041 0.00000 0.00641 0.00637 2.69872 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.043260 0.001800 NO RMS Displacement 0.008511 0.001200 NO Predicted change in Energy=-1.116225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119232 -0.703073 -0.656653 2 6 0 -2.118868 0.704977 -0.655699 3 6 0 -1.176440 1.365152 0.117464 4 6 0 -0.726324 0.778421 1.439712 5 6 0 -0.726709 -0.780002 1.438632 6 6 0 -1.176941 -1.364708 0.115495 7 1 0 -2.684875 -1.242579 -1.413886 8 1 0 -2.684209 1.245792 -1.412229 9 1 0 -1.074128 2.445341 0.023663 10 1 0 0.257190 1.183384 1.702117 11 1 0 0.256569 -1.185808 1.700586 12 1 0 -1.075307 -2.444847 0.020368 13 1 0 -1.413847 -1.143043 2.215587 14 1 0 -1.413164 1.140718 2.217285 15 6 0 2.426954 -0.000901 0.339136 16 6 0 0.740174 0.694833 -1.000399 17 6 0 0.739687 -0.694000 -1.001251 18 1 0 2.256762 -0.001548 1.424597 19 1 0 0.461006 1.346325 -1.811645 20 1 0 0.460531 -1.344145 -1.813602 21 1 0 3.504536 -0.001019 0.127885 22 8 0 1.820438 -1.148394 -0.248926 23 8 0 1.821028 1.147696 -0.247424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408050 0.000000 3 C 2.401181 1.386284 0.000000 4 C 2.920576 2.517007 1.514991 0.000000 5 C 2.516994 2.920530 2.559185 1.558424 0.000000 6 C 1.386321 2.401159 2.729861 2.559220 1.515018 7 H 1.088311 2.165222 3.379449 4.007915 3.490738 8 H 2.165218 1.088315 2.151180 3.490747 4.007874 9 H 3.386381 2.140532 1.089070 2.214675 3.539163 10 H 3.843162 3.381394 2.144635 1.095514 2.211869 11 H 3.381425 3.843156 3.326738 2.211861 1.095506 12 H 2.140541 3.386367 3.812578 3.539178 2.214656 13 H 2.990134 3.486619 3.278646 2.183276 1.098916 14 H 3.486777 2.990305 2.125007 1.098921 2.183274 15 C 4.706639 4.706640 3.860012 3.429545 3.429501 16 C 3.201329 2.879765 2.317834 2.848113 3.205582 17 C 2.879626 3.201231 3.027073 3.205544 2.847936 18 H 4.896229 4.896218 3.919610 3.083404 3.083388 19 H 3.491656 2.898842 2.530424 3.507647 4.061555 20 H 2.899083 3.491839 3.707962 4.061769 3.507823 21 H 5.721464 5.721461 4.876276 4.497622 4.497589 22 O 3.985668 4.372480 3.928541 3.612494 3.077583 23 O 4.372466 3.985658 3.027415 3.077628 3.612446 6 7 8 9 10 6 C 0.000000 7 H 2.151229 0.000000 8 H 3.379424 2.488372 0.000000 9 H 3.812542 4.273383 2.468412 0.000000 10 H 3.326691 4.924481 4.284259 2.486394 0.000000 11 H 2.144637 4.284303 4.924477 4.215218 2.369192 12 H 1.089072 2.468449 4.273373 4.890189 4.215197 13 H 2.125004 3.846880 4.525638 4.218582 2.910030 14 H 3.278792 4.525787 3.847072 2.574678 1.748514 15 C 3.859799 5.544876 5.544864 4.282663 2.822787 16 C 3.026923 3.956704 3.492787 2.721153 2.788467 17 C 2.317420 3.492682 3.956609 3.767736 3.326495 18 H 3.919473 5.832402 5.832378 4.364025 2.340805 19 H 3.707619 4.093557 3.172068 2.633026 3.523438 20 H 2.530446 3.172329 4.093686 4.482290 4.334747 21 H 4.876068 6.498257 6.498235 5.192274 3.798194 22 O 3.027190 4.654444 5.232327 4.622526 3.418699 23 O 3.928320 5.232323 4.654412 3.184227 2.499515 11 12 13 14 15 11 H 0.000000 12 H 2.486404 0.000000 13 H 1.748526 2.574546 0.000000 14 H 2.909932 4.218632 2.283761 0.000000 15 C 2.822787 4.282560 4.424626 4.424618 0.000000 16 C 3.326560 3.767695 4.284876 3.897328 2.263543 17 C 2.788405 2.720914 3.897100 4.284849 2.263603 18 H 2.340814 4.363971 3.924544 3.924472 1.098722 19 H 4.334658 4.482133 5.092212 4.448265 3.210270 20 H 3.523662 2.633209 4.448382 5.092478 3.210204 21 H 3.798211 5.192188 5.463810 5.463784 1.098094 22 O 2.499537 3.184124 4.066258 4.666734 1.424928 23 O 3.418701 4.622426 4.666725 4.066305 1.424947 16 17 18 19 20 16 C 0.000000 17 C 1.388834 0.000000 18 H 2.943737 2.943763 0.000000 19 H 1.077264 2.212991 3.938878 0.000000 20 H 2.212902 1.077280 3.938902 2.690471 0.000000 21 H 3.065768 3.065871 1.799557 3.852296 3.852185 22 O 2.264767 1.393015 2.075165 3.242494 2.082277 23 O 1.392946 2.264817 2.075158 2.082282 3.242397 21 22 23 21 H 0.000000 22 O 2.072352 0.000000 23 O 2.072342 2.296090 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 -2.110552 -0.704162 -0.723577 2 6 0 -2.110586 0.703888 -0.723733 3 6 0 -1.194178 1.364940 0.079381 4 6 0 -0.787493 0.779378 1.416139 5 6 0 -0.787437 -0.779045 1.416286 6 6 0 -1.193906 -1.364921 0.079568 7 1 0 -2.650931 -1.244426 -1.498514 8 1 0 -2.650965 1.243946 -1.498817 9 1 0 -1.089128 2.445083 -0.011876 10 1 0 0.186786 1.184828 1.710318 11 1 0 0.186831 -1.184364 1.710652 12 1 0 -1.088928 -2.445105 -0.011317 13 1 0 -1.499580 -1.141671 2.170589 14 1 0 -1.499546 1.142090 2.170492 15 6 0 2.400368 0.000091 0.420133 16 6 0 0.758222 0.694289 -0.974525 17 6 0 0.758123 -0.694544 -0.974288 18 1 0 2.194688 0.000249 1.499432 19 1 0 0.505625 1.345063 -1.795004 20 1 0 0.505913 -1.345408 -1.794835 21 1 0 3.484296 0.000115 0.244316 22 8 0 1.813751 -1.148037 -0.186581 23 8 0 1.813696 1.148052 -0.186887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093615 1.0139400 0.9497296 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 650.6368699805 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:\Transition structures stuff\Exercise 2\exercise2_ts_exo_tsb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000234 0.002101 -0.000053 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665640 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 0.000049723 -0.000065616 0.000007659 2 6 0.000029513 0.000062678 0.000005692 3 6 -0.000339882 -0.000041022 -0.000029618 4 6 0.000000872 -0.000015069 0.000018709 5 6 0.000000408 0.000012764 0.000010235 6 6 -0.000361511 0.000050029 -0.000020982 7 1 -0.000015175 -0.000007646 0.000023942 8 1 -0.000016534 0.000006961 0.000025335 9 1 0.000030542 -0.000005386 0.000014473 10 1 0.000007507 -0.000089143 0.000074261 11 1 0.000010829 0.000088230 0.000078415 12 1 0.000038740 0.000006765 0.000008390 13 1 -0.000023369 0.000003190 -0.000047575 14 1 -0.000023393 -0.000003456 -0.000048460 15 6 0.000089425 -0.000000762 -0.000593095 16 6 0.000263914 -0.000243195 0.000058243 17 6 0.000299258 0.000243807 0.000047182 18 1 -0.000192456 0.000000257 -0.000108845 19 1 -0.000046119 0.000006146 0.000041601 20 1 -0.000056277 -0.000007174 0.000050418 21 1 -0.000069363 -0.000001578 -0.000028419 22 8 0.000157405 0.000155388 0.000206784 23 8 0.000165942 -0.000156165 0.000205655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593095 RMS 0.000131621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319421 RMS 0.000061318 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 --- -0.04202 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05028 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08224 0.08324 0.08866 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12712 0.15475 0.16217 Eigenvalues --- 0.16905 0.18874 0.22982 0.23904 0.25514 Eigenvalues --- 0.26025 0.27569 0.28222 0.29808 0.30384 Eigenvalues --- 0.30981 0.32066 0.33282 0.33972 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38925 Eigenvalues --- 0.40706 0.40968 0.43201 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D95 1 -0.56391 -0.56283 -0.17304 0.17288 0.14707 D98 R23 D87 D85 D11 1 -0.14690 0.13290 -0.11402 0.11384 -0.10529 RFO step: Lambda0=2.360408857D-06 Lambda=-7.87038284D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185996 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R2 2.61977 -0.00007 0.00000 0.00032 0.00032 2.62008 R3 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R4 2.61970 -0.00006 0.00000 0.00053 0.00053 2.62023 R5 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05658 R6 2.86292 -0.00003 0.00000 0.00034 0.00034 2.86326 R7 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R8 4.38007 0.00024 0.00000 -0.00401 -0.00401 4.37606 R9 2.94499 -0.00013 0.00000 -0.00043 -0.00043 2.94456 R10 2.07022 0.00002 0.00000 0.00001 0.00000 2.07023 R11 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R12 2.86297 -0.00004 0.00000 0.00019 0.00018 2.86315 R13 2.07021 0.00002 0.00000 0.00005 0.00005 2.07025 R14 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R16 4.37929 0.00023 0.00000 -0.00073 -0.00073 4.37856 R17 4.42348 0.00003 0.00000 0.01155 0.01155 4.43503 R18 4.42350 0.00003 0.00000 0.01164 0.01164 4.43514 R19 2.07628 0.00007 0.00000 -0.00014 -0.00014 2.07615 R20 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R21 2.69272 -0.00032 0.00000 -0.00105 -0.00105 2.69167 R22 2.69276 -0.00032 0.00000 -0.00117 -0.00117 2.69159 R23 2.62452 -0.00016 0.00000 0.00067 0.00067 2.62519 R24 2.03573 -0.00002 0.00000 0.00007 0.00007 2.03580 R25 2.63229 -0.00001 0.00000 0.00002 0.00002 2.63231 R26 2.03576 -0.00002 0.00000 -0.00002 -0.00002 2.03574 R27 2.63242 -0.00001 0.00000 -0.00036 -0.00036 2.63205 A1 2.06770 -0.00002 0.00000 -0.00009 -0.00009 2.06761 A2 2.09017 0.00002 0.00000 0.00027 0.00027 2.09044 A3 2.09927 0.00000 0.00000 0.00003 0.00003 2.09931 A4 2.06778 -0.00002 0.00000 -0.00035 -0.00035 2.06743 A5 2.09016 0.00002 0.00000 0.00031 0.00031 2.09047 A6 2.09924 0.00001 0.00000 0.00014 0.00014 2.09938 A7 2.09939 0.00002 0.00000 -0.00049 -0.00050 2.09889 A8 2.08078 -0.00001 0.00000 -0.00011 -0.00011 2.08067 A9 1.72687 0.00007 0.00000 0.00079 0.00079 1.72766 A10 2.01682 -0.00001 0.00000 -0.00050 -0.00050 2.01633 A11 1.63409 -0.00007 0.00000 0.00117 0.00117 1.63526 A12 1.73921 -0.00002 0.00000 0.00053 0.00053 1.73974 A13 1.96774 0.00000 0.00000 -0.00015 -0.00014 1.96760 A14 1.90988 0.00000 0.00000 0.00059 0.00059 1.91048 A15 1.87987 -0.00001 0.00000 -0.00026 -0.00026 1.87962 A16 1.94985 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A17 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A18 1.84394 0.00003 0.00000 0.00041 0.00041 1.84435 A19 1.96776 0.00000 0.00000 -0.00019 -0.00018 1.96757 A20 1.94985 -0.00001 0.00000 -0.00080 -0.00081 1.94904 A21 1.90713 -0.00001 0.00000 0.00025 0.00025 1.90738 A22 1.90986 0.00000 0.00000 0.00062 0.00063 1.91049 A23 1.87984 -0.00001 0.00000 -0.00015 -0.00015 1.87969 A24 1.84398 0.00003 0.00000 0.00032 0.00032 1.84429 A25 2.09929 0.00002 0.00000 -0.00015 -0.00016 2.09914 A26 2.08074 -0.00001 0.00000 0.00002 0.00002 2.08076 A27 1.72705 0.00007 0.00000 0.00012 0.00012 1.72717 A28 2.01676 -0.00001 0.00000 -0.00032 -0.00031 2.01644 A29 1.63422 -0.00006 0.00000 0.00051 0.00051 1.63472 A30 1.73937 -0.00002 0.00000 0.00039 0.00039 1.73976 A31 2.15480 0.00002 0.00000 0.00099 0.00098 2.15579 A32 2.15478 0.00002 0.00000 0.00109 0.00109 2.15586 A33 1.91991 0.00011 0.00000 0.00077 0.00077 1.92068 A34 1.91910 -0.00013 0.00000 -0.00115 -0.00115 1.91795 A35 1.91907 -0.00013 0.00000 -0.00104 -0.00104 1.91803 A36 1.91582 -0.00001 0.00000 0.00032 0.00032 1.91614 A37 1.91578 -0.00001 0.00000 0.00042 0.00042 1.91620 A38 1.87365 0.00017 0.00000 0.00066 0.00066 1.87431 A39 1.86419 -0.00001 0.00000 0.00034 0.00034 1.86453 A40 1.54480 -0.00007 0.00000 0.00027 0.00027 1.54507 A41 1.86179 0.00011 0.00000 0.00310 0.00310 1.86489 A42 2.21957 0.00003 0.00000 -0.00131 -0.00131 2.21827 A43 1.90256 -0.00002 0.00000 -0.00045 -0.00046 1.90211 A44 1.99495 -0.00001 0.00000 -0.00034 -0.00035 1.99460 A45 1.86441 -0.00002 0.00000 -0.00043 -0.00043 1.86398 A46 1.54520 -0.00007 0.00000 -0.00091 -0.00091 1.54428 A47 1.86188 0.00011 0.00000 0.00289 0.00289 1.86477 A48 2.21938 0.00003 0.00000 -0.00071 -0.00071 2.21867 A49 1.90243 -0.00001 0.00000 -0.00006 -0.00007 1.90237 A50 1.99483 -0.00001 0.00000 0.00003 0.00003 1.99486 A51 1.06123 -0.00005 0.00000 -0.00400 -0.00399 1.05723 A52 1.82260 0.00011 0.00000 0.00113 0.00113 1.82373 A53 1.82259 0.00011 0.00000 0.00104 0.00103 1.82362 A54 1.86548 -0.00006 0.00000 -0.00005 -0.00004 1.86543 A55 1.86545 -0.00006 0.00000 0.00002 0.00003 1.86548 D1 -0.00018 0.00000 0.00000 0.00050 0.00050 0.00032 D2 2.89912 0.00001 0.00000 0.00102 0.00102 2.90014 D3 -2.89934 -0.00001 0.00000 -0.00048 -0.00048 -2.89982 D4 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.59896 -0.00001 0.00000 0.00082 0.00082 0.59978 D6 -2.99631 0.00000 0.00000 -0.00036 -0.00036 -2.99667 D7 -1.13889 0.00002 0.00000 0.00019 0.00019 -1.13871 D8 -2.78637 0.00000 0.00000 0.00184 0.00184 -2.78453 D9 -0.09845 0.00001 0.00000 0.00066 0.00066 -0.09780 D10 1.75896 0.00003 0.00000 0.00121 0.00121 1.76017 D11 -0.59864 0.00001 0.00000 -0.00188 -0.00188 -0.60051 D12 2.99610 0.00000 0.00000 0.00098 0.00098 2.99708 D13 1.13898 -0.00002 0.00000 -0.00012 -0.00012 1.13885 D14 2.78655 0.00000 0.00000 -0.00242 -0.00242 2.78413 D15 0.09811 -0.00001 0.00000 0.00043 0.00043 0.09854 D16 -1.75902 -0.00003 0.00000 -0.00066 -0.00066 -1.75969 D17 0.56703 0.00000 0.00000 0.00194 0.00194 0.56897 D18 2.74838 -0.00001 0.00000 0.00122 0.00121 2.74959 D19 -1.53837 0.00002 0.00000 0.00186 0.00186 -1.53651 D20 -3.01190 0.00001 0.00000 -0.00072 -0.00072 -3.01262 D21 -0.83055 -0.00001 0.00000 -0.00144 -0.00144 -0.83199 D22 1.16589 0.00002 0.00000 -0.00080 -0.00080 1.16509 D23 -1.22290 -0.00005 0.00000 0.00039 0.00038 -1.22252 D24 0.95845 -0.00006 0.00000 -0.00034 -0.00034 0.95811 D25 2.95489 -0.00003 0.00000 0.00031 0.00031 2.95519 D26 -0.98633 0.00000 0.00000 -0.00011 -0.00011 -0.98644 D27 1.25773 0.00000 0.00000 -0.00133 -0.00133 1.25640 D28 -3.01905 -0.00002 0.00000 -0.00126 -0.00126 -3.02031 D29 1.13309 0.00002 0.00000 -0.00022 -0.00022 1.13288 D30 -2.90603 0.00002 0.00000 -0.00144 -0.00144 -2.90747 D31 -0.89962 0.00000 0.00000 -0.00137 -0.00137 -0.90099 D32 -3.11339 -0.00001 0.00000 -0.00038 -0.00038 -3.11377 D33 -0.86933 -0.00001 0.00000 -0.00160 -0.00160 -0.87093 D34 1.13708 -0.00003 0.00000 -0.00153 -0.00153 1.13554 D35 0.00013 0.00000 0.00000 -0.00067 -0.00067 -0.00054 D36 2.15952 -0.00001 0.00000 -0.00060 -0.00060 2.15891 D37 -2.08957 0.00001 0.00000 -0.00053 -0.00053 -2.09011 D38 -2.15927 0.00001 0.00000 -0.00072 -0.00072 -2.15998 D39 0.00011 0.00000 0.00000 -0.00065 -0.00065 -0.00053 D40 2.03421 0.00002 0.00000 -0.00058 -0.00058 2.03363 D41 2.08987 -0.00001 0.00000 -0.00090 -0.00090 2.08896 D42 -2.03394 -0.00002 0.00000 -0.00084 -0.00084 -2.03477 D43 0.00016 0.00000 0.00000 -0.00077 -0.00077 -0.00061 D44 -1.77945 0.00005 0.00000 0.00586 0.00586 -1.77358 D45 0.41224 0.00004 0.00000 0.00552 0.00552 0.41777 D46 2.48427 0.00004 0.00000 0.00566 0.00566 2.48993 D47 -0.56732 0.00000 0.00000 -0.00064 -0.00064 -0.56796 D48 3.01211 -0.00001 0.00000 0.00042 0.00042 3.01252 D49 1.22288 0.00005 0.00000 -0.00022 -0.00022 1.22266 D50 -2.74866 0.00001 0.00000 0.00006 0.00007 -2.74860 D51 0.83076 0.00000 0.00000 0.00112 0.00113 0.83189 D52 -0.95846 0.00006 0.00000 0.00048 0.00049 -0.95797 D53 1.53808 -0.00002 0.00000 -0.00055 -0.00055 1.53753 D54 -1.16568 -0.00003 0.00000 0.00051 0.00051 -1.16517 D55 -2.95491 0.00003 0.00000 -0.00013 -0.00013 -2.95504 D56 -0.41242 -0.00004 0.00000 -0.00450 -0.00450 -0.41692 D57 1.77927 -0.00005 0.00000 -0.00485 -0.00485 1.77442 D58 -2.48447 -0.00004 0.00000 -0.00456 -0.00456 -2.48903 D59 0.98632 0.00000 0.00000 0.00000 0.00000 0.98631 D60 -1.25773 0.00000 0.00000 0.00118 0.00118 -1.25655 D61 3.01903 0.00002 0.00000 0.00112 0.00112 3.02015 D62 -1.13307 -0.00002 0.00000 0.00002 0.00002 -1.13305 D63 2.90606 -0.00002 0.00000 0.00121 0.00121 2.90727 D64 0.89965 0.00000 0.00000 0.00114 0.00115 0.90079 D65 3.11343 0.00001 0.00000 0.00017 0.00017 3.11360 D66 0.86938 0.00001 0.00000 0.00136 0.00136 0.87074 D67 -1.13704 0.00003 0.00000 0.00129 0.00129 -1.13574 D68 -0.44628 -0.00004 0.00000 -0.00531 -0.00530 -0.45159 D69 1.27602 0.00002 0.00000 -0.00540 -0.00540 1.27062 D70 0.44636 0.00004 0.00000 0.00485 0.00485 0.45121 D71 -1.27596 -0.00002 0.00000 0.00478 0.00478 -1.27118 D72 2.59174 0.00001 0.00000 0.00199 0.00199 2.59373 D73 -2.59179 -0.00001 0.00000 -0.00184 -0.00184 -2.59363 D74 -1.57952 -0.00001 0.00000 0.00215 0.00215 -1.57737 D75 -0.47987 -0.00003 0.00000 -0.00169 -0.00168 -0.48155 D76 0.47988 0.00003 0.00000 0.00164 0.00164 0.48152 D77 1.57954 0.00002 0.00000 -0.00219 -0.00219 1.57735 D78 1.92794 -0.00007 0.00000 -0.00074 -0.00074 1.92720 D79 -2.24087 -0.00002 0.00000 -0.00031 -0.00031 -2.24118 D80 -0.15937 0.00006 0.00000 0.00077 0.00077 -0.15860 D81 -1.92805 0.00007 0.00000 0.00111 0.00111 -1.92694 D82 2.24080 0.00002 0.00000 0.00054 0.00054 2.24134 D83 0.15928 -0.00006 0.00000 -0.00047 -0.00047 0.15881 D84 0.00001 0.00000 0.00000 0.00002 0.00002 0.00004 D85 1.76770 -0.00010 0.00000 -0.00188 -0.00188 1.76581 D86 -2.00558 -0.00011 0.00000 -0.00309 -0.00309 -2.00867 D87 -1.76705 0.00010 0.00000 -0.00002 -0.00002 -1.76707 D88 0.00063 0.00000 0.00000 -0.00192 -0.00192 -0.00129 D89 2.51054 -0.00001 0.00000 -0.00313 -0.00313 2.50741 D90 2.00544 0.00011 0.00000 0.00360 0.00360 2.00903 D91 -2.51006 0.00001 0.00000 0.00169 0.00169 -2.50837 D92 -0.00015 0.00000 0.00000 0.00048 0.00048 0.00033 D93 1.90754 0.00008 0.00000 0.00183 0.00184 1.90938 D94 -0.09944 0.00005 0.00000 0.00005 0.00005 -0.09939 D95 -2.69918 0.00005 0.00000 0.00353 0.00353 -2.69565 D96 -1.90754 -0.00008 0.00000 -0.00179 -0.00179 -1.90933 D97 0.09968 -0.00005 0.00000 -0.00083 -0.00082 0.09886 D98 2.69872 -0.00004 0.00000 -0.00215 -0.00215 2.69657 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009710 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-2.754907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119077 -0.702916 -0.657360 2 6 0 -2.118546 0.704874 -0.656503 3 6 0 -1.175821 1.364702 0.117102 4 6 0 -0.728395 0.778162 1.440555 5 6 0 -0.728807 -0.780031 1.439553 6 6 0 -1.177243 -1.364576 0.115624 7 1 0 -2.684908 -1.242663 -1.414273 8 1 0 -2.683954 1.245992 -1.412741 9 1 0 -1.073793 2.444993 0.024068 10 1 0 0.254889 1.182283 1.705121 11 1 0 0.254411 -1.185032 1.703077 12 1 0 -1.075809 -2.444777 0.020974 13 1 0 -1.417078 -1.143266 2.215370 14 1 0 -1.416933 1.140780 2.216407 15 6 0 2.430261 -0.000680 0.336221 16 6 0 0.740042 0.695173 -0.998118 17 6 0 0.740058 -0.694017 -0.999256 18 1 0 2.261498 -0.001479 1.421833 19 1 0 0.461081 1.345630 -1.810314 20 1 0 0.460157 -1.343477 -1.811883 21 1 0 3.507316 -0.000757 0.122746 22 8 0 1.822527 -1.148022 -0.249524 23 8 0 1.822951 1.147680 -0.247865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400951 1.386567 0.000000 4 C 2.920417 2.517050 1.515172 0.000000 5 C 2.517110 2.920577 2.559019 1.558194 0.000000 6 C 1.386488 2.401010 2.729278 2.558951 1.515116 7 H 1.088305 2.165151 3.379468 4.007707 3.490656 8 H 2.165162 1.088298 2.151506 3.490613 4.007862 9 H 3.386191 2.140724 1.089079 2.214511 3.538841 10 H 3.843306 3.382067 2.145229 1.095516 2.211077 11 H 3.381943 3.843213 3.325962 2.211098 1.095531 12 H 2.140707 3.386233 3.812004 3.538819 2.214533 13 H 2.989865 3.486450 3.278846 2.183233 1.098885 14 H 3.485794 2.989296 2.124937 1.098874 2.183239 15 C 4.709227 4.709029 3.862138 3.435587 3.435759 16 C 3.200833 2.878944 2.315711 2.847863 3.205619 17 C 2.879518 3.200936 3.025751 3.205673 2.848290 18 H 4.899438 4.899306 3.922236 3.089928 3.090046 19 H 3.490423 2.897641 2.528783 3.507851 4.061515 20 H 2.897532 3.490037 3.705623 4.061079 3.507556 21 H 5.723450 5.723239 4.878143 4.503840 4.503996 22 O 3.987567 4.373889 3.929158 3.615764 3.081834 23 O 4.374011 3.987287 3.028685 3.081666 3.615926 6 7 8 9 10 6 C 0.000000 7 H 2.151394 0.000000 8 H 3.379518 2.488656 0.000000 9 H 3.812072 4.273561 2.468733 0.000000 10 H 3.326258 4.924772 4.285081 2.487121 0.000000 11 H 2.145198 4.284948 4.924651 4.214294 2.367316 12 H 1.089074 2.468645 4.273575 4.889771 4.214579 13 H 2.124955 3.845982 4.525121 4.218442 2.909296 14 H 3.278345 4.524422 3.845404 2.573921 1.748749 15 C 3.863025 5.547225 5.546915 4.284524 2.829405 16 C 3.026379 3.957105 3.492716 2.719693 2.789292 17 C 2.317035 3.493372 3.957078 3.767045 3.327092 18 H 3.922902 5.835321 5.835109 4.366135 2.346919 19 H 3.706555 4.093086 3.171630 2.632374 3.525263 20 H 2.529191 3.171702 4.092689 4.480650 4.334849 21 H 4.879051 6.499876 6.499533 5.194033 3.805493 22 O 3.029661 4.656454 5.233808 4.623124 3.421761 23 O 3.929976 5.234027 4.656049 3.185607 2.504829 11 12 13 14 15 11 H 0.000000 12 H 2.487149 0.000000 13 H 1.748732 2.574058 0.000000 14 H 2.909690 4.218117 2.284046 0.000000 15 C 2.829365 4.285501 4.431560 4.431583 0.000000 16 C 3.326780 3.767645 4.284803 3.896701 2.263076 17 C 2.789184 2.720919 3.897291 4.284808 2.262963 18 H 2.346976 4.366890 3.932595 3.932805 1.098651 19 H 4.334844 4.481387 5.091975 4.447851 3.209024 20 H 3.524540 2.632759 4.447793 5.091377 3.209169 21 H 3.805435 5.195057 5.471202 5.471265 1.098006 22 O 2.504597 3.186705 4.070720 4.670495 1.424371 23 O 3.421700 4.623941 4.670518 4.070569 1.424329 16 17 18 19 20 16 C 0.000000 17 C 1.389191 0.000000 18 H 2.942162 2.942118 0.000000 19 H 1.077299 2.212646 3.937382 0.000000 20 H 2.212836 1.077268 3.937348 2.689107 0.000000 21 H 3.065690 3.065487 1.799913 3.850847 3.851085 22 O 2.264848 1.392823 2.073811 3.241589 2.082119 23 O 1.392958 2.264750 2.073832 2.082095 3.241793 21 22 23 21 H 0.000000 22 O 2.072032 0.000000 23 O 2.072039 2.295703 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 -2.110378 -0.703239 -0.726074 2 6 0 -2.110002 0.704550 -0.725470 3 6 0 -1.193720 1.364615 0.079085 4 6 0 -0.790725 0.778368 1.416866 5 6 0 -0.790965 -0.779825 1.416151 6 6 0 -1.194848 -1.364663 0.078085 7 1 0 -2.650547 -1.243184 -1.501371 8 1 0 -2.649867 1.245471 -1.500288 9 1 0 -1.088735 2.444898 -0.010695 10 1 0 0.183130 1.182634 1.714071 11 1 0 0.182932 -1.184682 1.712467 12 1 0 -1.090210 -2.444873 -0.012914 13 1 0 -1.504749 -1.142978 2.168599 14 1 0 -1.504843 1.141067 2.169202 15 6 0 2.403146 -0.000380 0.418872 16 6 0 0.758407 0.695059 -0.971349 17 6 0 0.758586 -0.694132 -0.972218 18 1 0 2.198193 -0.000990 1.498236 19 1 0 0.506690 1.345334 -1.792539 20 1 0 0.506060 -1.343772 -1.793622 21 1 0 3.486734 -0.000395 0.241515 22 8 0 1.815431 -1.147892 -0.186637 23 8 0 1.815594 1.147811 -0.185407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100645 1.0129523 0.9488495 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 650.5596515266 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:\Transition structures stuff\Exercise 2\exercise2_ts_exo_tsb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000309 0.000344 0.000073 Ang= -0.05 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) = -500.488668674 A.U. after 9 cycles NFock= 9 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 0.000017343 -0.000050107 -0.000000140 2 6 0.000048726 0.000054906 0.000009895 3 6 -0.000123837 -0.000014754 0.000027510 4 6 0.000007125 0.000003686 -0.000042255 5 6 0.000005421 -0.000000943 -0.000028943 6 6 -0.000083263 0.000005684 0.000018547 7 1 -0.000005343 -0.000003833 0.000008684 8 1 -0.000004315 0.000004951 0.000007377 9 1 0.000033471 -0.000006772 -0.000016993 10 1 -0.000000341 -0.000009786 0.000048819 11 1 -0.000005658 0.000010498 0.000044243 12 1 0.000022868 0.000004821 -0.000011254 13 1 -0.000011213 0.000000045 -0.000006662 14 1 -0.000012777 0.000000765 -0.000005977 15 6 0.000095085 0.000002142 -0.000003189 16 6 0.000082485 -0.000132650 -0.000044691 17 6 0.000025143 0.000127775 -0.000024364 18 1 -0.000016993 0.000000054 0.000010527 19 1 -0.000029654 0.000017472 0.000037514 20 1 -0.000016793 -0.000018001 0.000025783 21 1 -0.000003135 0.000002137 -0.000014842 22 8 -0.000006818 -0.000068582 -0.000022340 23 8 -0.000017526 0.000070489 -0.000017248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132650 RMS 0.000039973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049848 RMS 0.000012979 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 --- -0.04021 0.00059 0.00106 0.00209 0.00371 Eigenvalues --- 0.00464 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03309 0.03319 0.03725 Eigenvalues --- 0.04103 0.04284 0.04724 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06162 0.06462 Eigenvalues --- 0.08224 0.08320 0.08874 0.09330 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15475 0.16191 Eigenvalues --- 0.16905 0.18891 0.23025 0.23904 0.25515 Eigenvalues --- 0.26023 0.27565 0.28223 0.29801 0.30384 Eigenvalues --- 0.30980 0.32064 0.33286 0.33983 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38802 0.38925 Eigenvalues --- 0.40706 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 -0.57151 -0.56166 0.17152 -0.16697 -0.14827 D95 R23 D85 D87 D5 1 0.14397 0.13197 0.12080 -0.11469 0.10634 RFO step: Lambda0=2.225164919D-07 Lambda=-1.22938699D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154061 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00005 -0.00005 2.66029 R2 2.62008 -0.00003 0.00000 0.00051 0.00051 2.62060 R3 2.05660 0.00000 0.00000 -0.00004 -0.00004 2.05656 R4 2.62023 -0.00005 0.00000 -0.00020 -0.00020 2.62004 R5 2.05658 0.00000 0.00000 0.00003 0.00003 2.05661 R6 2.86326 -0.00001 0.00000 -0.00031 -0.00031 2.86295 R7 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R8 4.37606 0.00005 0.00000 0.00417 0.00417 4.38023 R9 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R10 2.07023 0.00002 0.00000 0.00010 0.00009 2.07032 R11 2.07657 0.00000 0.00000 0.00007 0.00007 2.07664 R12 2.86315 -0.00001 0.00000 0.00020 0.00020 2.86335 R13 2.07025 0.00002 0.00000 -0.00004 -0.00004 2.07021 R14 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07657 R15 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R16 4.37856 0.00004 0.00000 -0.00716 -0.00717 4.37139 R17 4.43503 0.00001 0.00000 0.01030 0.01030 4.44533 R18 4.43514 0.00002 0.00000 0.01050 0.01050 4.44565 R19 2.07615 0.00005 0.00000 -0.00002 -0.00002 2.07613 R20 2.07493 0.00000 0.00000 0.00001 0.00001 2.07494 R21 2.69167 0.00004 0.00000 0.00014 0.00013 2.69181 R22 2.69159 0.00003 0.00000 0.00052 0.00052 2.69211 R23 2.62519 -0.00005 0.00000 0.00003 0.00003 2.62522 R24 2.03580 -0.00001 0.00000 -0.00016 -0.00016 2.03564 R25 2.63231 0.00001 0.00000 -0.00057 -0.00057 2.63174 R26 2.03574 0.00000 0.00000 0.00012 0.00012 2.03586 R27 2.63205 0.00002 0.00000 0.00066 0.00066 2.63271 A1 2.06761 -0.00001 0.00000 -0.00053 -0.00053 2.06708 A2 2.09044 0.00001 0.00000 0.00014 0.00014 2.09058 A3 2.09931 0.00000 0.00000 0.00023 0.00023 2.09953 A4 2.06743 0.00000 0.00000 0.00032 0.00032 2.06774 A5 2.09047 0.00000 0.00000 0.00001 0.00001 2.09048 A6 2.09938 0.00000 0.00000 -0.00014 -0.00014 2.09924 A7 2.09889 0.00001 0.00000 0.00026 0.00026 2.09915 A8 2.08067 0.00000 0.00000 0.00036 0.00036 2.08102 A9 1.72766 0.00000 0.00000 -0.00121 -0.00121 1.72645 A10 2.01633 0.00000 0.00000 0.00030 0.00030 2.01663 A11 1.63526 0.00000 0.00000 -0.00034 -0.00034 1.63492 A12 1.73974 -0.00001 0.00000 -0.00051 -0.00051 1.73923 A13 1.96760 0.00000 0.00000 -0.00012 -0.00012 1.96748 A14 1.91048 0.00001 0.00000 0.00066 0.00066 1.91114 A15 1.87962 -0.00001 0.00000 -0.00006 -0.00006 1.87955 A16 1.94903 -0.00001 0.00000 -0.00013 -0.00014 1.94889 A17 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A18 1.84435 0.00000 0.00000 -0.00022 -0.00022 1.84413 A19 1.96757 0.00000 0.00000 0.00002 0.00002 1.96759 A20 1.94904 -0.00001 0.00000 -0.00020 -0.00021 1.94883 A21 1.90738 0.00000 0.00000 -0.00005 -0.00005 1.90732 A22 1.91049 0.00001 0.00000 0.00065 0.00065 1.91114 A23 1.87969 -0.00001 0.00000 -0.00047 -0.00047 1.87922 A24 1.84429 0.00000 0.00000 0.00005 0.00005 1.84435 A25 2.09914 0.00000 0.00000 -0.00092 -0.00093 2.09821 A26 2.08076 0.00000 0.00000 -0.00007 -0.00008 2.08069 A27 1.72717 0.00000 0.00000 0.00106 0.00106 1.72823 A28 2.01644 0.00000 0.00000 -0.00025 -0.00025 2.01620 A29 1.63472 0.00000 0.00000 0.00213 0.00213 1.63686 A30 1.73976 -0.00001 0.00000 -0.00039 -0.00039 1.73937 A31 2.15579 0.00001 0.00000 0.00056 0.00056 2.15635 A32 2.15586 0.00001 0.00000 -0.00006 -0.00007 2.15580 A33 1.92068 0.00002 0.00000 0.00018 0.00018 1.92086 A34 1.91795 -0.00001 0.00000 0.00009 0.00009 1.91805 A35 1.91803 -0.00001 0.00000 -0.00029 -0.00029 1.91774 A36 1.91614 0.00000 0.00000 0.00014 0.00014 1.91628 A37 1.91620 0.00000 0.00000 -0.00016 -0.00016 1.91604 A38 1.87431 0.00000 0.00000 0.00004 0.00004 1.87435 A39 1.86453 0.00000 0.00000 -0.00122 -0.00122 1.86331 A40 1.54507 -0.00002 0.00000 -0.00239 -0.00239 1.54268 A41 1.86489 0.00000 0.00000 0.00036 0.00036 1.86525 A42 2.21827 0.00001 0.00000 0.00091 0.00091 2.21917 A43 1.90211 0.00002 0.00000 0.00073 0.00073 1.90284 A44 1.99460 -0.00002 0.00000 0.00045 0.00045 1.99505 A45 1.86398 0.00000 0.00000 0.00133 0.00133 1.86531 A46 1.54428 -0.00002 0.00000 0.00137 0.00137 1.54565 A47 1.86477 0.00000 0.00000 0.00100 0.00100 1.86578 A48 2.21867 0.00001 0.00000 -0.00100 -0.00100 2.21767 A49 1.90237 0.00001 0.00000 -0.00051 -0.00051 1.90185 A50 1.99486 -0.00002 0.00000 -0.00077 -0.00077 1.99408 A51 1.05723 -0.00001 0.00000 -0.00292 -0.00292 1.05432 A52 1.82373 0.00001 0.00000 -0.00088 -0.00088 1.82285 A53 1.82362 0.00001 0.00000 -0.00034 -0.00034 1.82328 A54 1.86543 -0.00001 0.00000 0.00015 0.00015 1.86559 A55 1.86548 -0.00002 0.00000 -0.00007 -0.00008 1.86540 D1 0.00032 0.00000 0.00000 -0.00154 -0.00154 -0.00122 D2 2.90014 0.00000 0.00000 -0.00072 -0.00072 2.89942 D3 -2.89982 0.00000 0.00000 -0.00084 -0.00084 -2.90066 D4 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D5 0.59978 0.00000 0.00000 0.00266 0.00266 0.60244 D6 -2.99667 0.00001 0.00000 -0.00047 -0.00047 -2.99714 D7 -1.13871 0.00000 0.00000 -0.00029 -0.00029 -1.13900 D8 -2.78453 0.00000 0.00000 0.00194 0.00194 -2.78259 D9 -0.09780 0.00001 0.00000 -0.00119 -0.00119 -0.09898 D10 1.76017 0.00000 0.00000 -0.00101 -0.00101 1.75916 D11 -0.60051 0.00000 0.00000 0.00084 0.00084 -0.59967 D12 2.99708 -0.00001 0.00000 -0.00149 -0.00149 2.99559 D13 1.13885 0.00000 0.00000 -0.00024 -0.00024 1.13862 D14 2.78413 0.00000 0.00000 -0.00001 -0.00001 2.78412 D15 0.09854 -0.00001 0.00000 -0.00234 -0.00234 0.09620 D16 -1.75969 0.00000 0.00000 -0.00109 -0.00109 -1.76077 D17 0.56897 0.00000 0.00000 -0.00153 -0.00153 0.56744 D18 2.74959 0.00000 0.00000 -0.00129 -0.00129 2.74830 D19 -1.53651 0.00000 0.00000 -0.00124 -0.00124 -1.53775 D20 -3.01262 0.00001 0.00000 0.00074 0.00074 -3.01188 D21 -0.83199 0.00001 0.00000 0.00098 0.00098 -0.83101 D22 1.16509 0.00001 0.00000 0.00102 0.00102 1.16611 D23 -1.22252 0.00000 0.00000 0.00005 0.00005 -1.22247 D24 0.95811 0.00000 0.00000 0.00029 0.00029 0.95840 D25 2.95519 0.00000 0.00000 0.00033 0.00033 2.95552 D26 -0.98644 0.00000 0.00000 0.00012 0.00012 -0.98632 D27 1.25640 0.00000 0.00000 -0.00004 -0.00004 1.25636 D28 -3.02031 -0.00002 0.00000 -0.00030 -0.00030 -3.02061 D29 1.13288 0.00000 0.00000 0.00010 0.00010 1.13297 D30 -2.90747 0.00001 0.00000 -0.00006 -0.00006 -2.90753 D31 -0.90099 -0.00002 0.00000 -0.00032 -0.00032 -0.90131 D32 -3.11377 0.00000 0.00000 0.00025 0.00025 -3.11352 D33 -0.87093 0.00001 0.00000 0.00009 0.00009 -0.87084 D34 1.13554 -0.00002 0.00000 -0.00017 -0.00017 1.13537 D35 -0.00054 0.00000 0.00000 0.00257 0.00257 0.00203 D36 2.15891 0.00001 0.00000 0.00328 0.00328 2.16219 D37 -2.09011 0.00001 0.00000 0.00319 0.00319 -2.08692 D38 -2.15998 -0.00001 0.00000 0.00188 0.00188 -2.15810 D39 -0.00053 0.00000 0.00000 0.00260 0.00260 0.00206 D40 2.03363 0.00000 0.00000 0.00250 0.00250 2.03614 D41 2.08896 -0.00001 0.00000 0.00232 0.00232 2.09128 D42 -2.03477 0.00000 0.00000 0.00303 0.00303 -2.03174 D43 -0.00061 0.00000 0.00000 0.00294 0.00294 0.00233 D44 -1.77358 0.00001 0.00000 0.00160 0.00160 -1.77199 D45 0.41777 0.00001 0.00000 0.00184 0.00184 0.41960 D46 2.48993 0.00001 0.00000 0.00147 0.00147 2.49140 D47 -0.56796 0.00000 0.00000 -0.00326 -0.00326 -0.57123 D48 3.01252 -0.00001 0.00000 -0.00030 -0.00030 3.01223 D49 1.22266 0.00000 0.00000 -0.00089 -0.00089 1.22177 D50 -2.74860 0.00000 0.00000 -0.00350 -0.00350 -2.75209 D51 0.83189 -0.00001 0.00000 -0.00053 -0.00053 0.83136 D52 -0.95797 0.00000 0.00000 -0.00113 -0.00112 -0.95910 D53 1.53753 0.00000 0.00000 -0.00364 -0.00364 1.53389 D54 -1.16517 -0.00001 0.00000 -0.00067 -0.00067 -1.16585 D55 -2.95504 0.00000 0.00000 -0.00127 -0.00127 -2.95630 D56 -0.41692 -0.00001 0.00000 -0.00582 -0.00582 -0.42274 D57 1.77442 -0.00001 0.00000 -0.00546 -0.00546 1.76895 D58 -2.48903 -0.00001 0.00000 -0.00567 -0.00567 -2.49470 D59 0.98631 0.00000 0.00000 0.00038 0.00038 0.98669 D60 -1.25655 0.00000 0.00000 0.00067 0.00067 -1.25588 D61 3.02015 0.00002 0.00000 0.00093 0.00093 3.02108 D62 -1.13305 0.00000 0.00000 0.00066 0.00066 -1.13239 D63 2.90727 0.00000 0.00000 0.00096 0.00096 2.90823 D64 0.90079 0.00002 0.00000 0.00121 0.00122 0.90201 D65 3.11360 0.00000 0.00000 0.00050 0.00050 3.11410 D66 0.87074 -0.00001 0.00000 0.00079 0.00079 0.87153 D67 -1.13574 0.00002 0.00000 0.00105 0.00105 -1.13469 D68 -0.45159 -0.00001 0.00000 -0.00292 -0.00292 -0.45451 D69 1.27062 -0.00001 0.00000 -0.00336 -0.00336 1.26727 D70 0.45121 0.00001 0.00000 0.00469 0.00469 0.45589 D71 -1.27118 0.00001 0.00000 0.00604 0.00604 -1.26515 D72 2.59373 0.00000 0.00000 0.00137 0.00137 2.59510 D73 -2.59363 -0.00001 0.00000 -0.00187 -0.00187 -2.59550 D74 -1.57737 0.00001 0.00000 0.00172 0.00172 -1.57566 D75 -0.48155 0.00000 0.00000 -0.00152 -0.00152 -0.48307 D76 0.48152 -0.00001 0.00000 0.00165 0.00164 0.48316 D77 1.57735 -0.00001 0.00000 -0.00160 -0.00160 1.57575 D78 1.92720 -0.00002 0.00000 0.00098 0.00098 1.92818 D79 -2.24118 0.00000 0.00000 0.00136 0.00136 -2.23982 D80 -0.15860 0.00000 0.00000 0.00126 0.00126 -0.15734 D81 -1.92694 0.00002 0.00000 -0.00221 -0.00220 -1.92914 D82 2.24134 -0.00001 0.00000 -0.00214 -0.00214 2.23921 D83 0.15881 -0.00001 0.00000 -0.00223 -0.00223 0.15657 D84 0.00004 0.00000 0.00000 -0.00012 -0.00012 -0.00009 D85 1.76581 -0.00002 0.00000 0.00235 0.00235 1.76816 D86 -2.00867 -0.00001 0.00000 -0.00173 -0.00173 -2.01040 D87 -1.76707 0.00002 0.00000 0.00367 0.00367 -1.76340 D88 -0.00129 0.00001 0.00000 0.00614 0.00614 0.00485 D89 2.50741 0.00002 0.00000 0.00206 0.00206 2.50947 D90 2.00903 0.00000 0.00000 0.00002 0.00002 2.00906 D91 -2.50837 -0.00001 0.00000 0.00249 0.00249 -2.50588 D92 0.00033 0.00000 0.00000 -0.00159 -0.00159 -0.00126 D93 1.90938 0.00001 0.00000 0.00148 0.00148 1.91086 D94 -0.09939 0.00000 0.00000 0.00235 0.00235 -0.09703 D95 -2.69565 -0.00002 0.00000 -0.00095 -0.00095 -2.69659 D96 -1.90933 -0.00001 0.00000 -0.00164 -0.00164 -1.91097 D97 0.09886 0.00000 0.00000 0.00018 0.00018 0.09904 D98 2.69657 0.00002 0.00000 -0.00343 -0.00343 2.69314 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008211 0.001800 NO RMS Displacement 0.001541 0.001200 NO Predicted change in Energy=-5.034381D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118291 -0.703021 -0.657871 2 6 0 -2.118488 0.704742 -0.656599 3 6 0 -1.177142 1.365164 0.117992 4 6 0 -0.729649 0.778659 1.441249 5 6 0 -0.730092 -0.779497 1.440026 6 6 0 -1.175274 -1.363908 0.114820 7 1 0 -2.683636 -1.242963 -1.414979 8 1 0 -2.684016 1.245810 -1.412806 9 1 0 -1.074593 2.445340 0.024414 10 1 0 0.253581 1.182601 1.706493 11 1 0 0.252332 -1.184336 1.706654 12 1 0 -1.073251 -2.444081 0.020429 13 1 0 -1.420783 -1.142767 2.213654 14 1 0 -1.418367 1.141057 2.217100 15 6 0 2.432101 -0.001469 0.334731 16 6 0 0.740695 0.694651 -0.997829 17 6 0 0.739039 -0.694553 -0.998041 18 1 0 2.265844 -0.001784 1.420717 19 1 0 0.459833 1.345629 -1.808836 20 1 0 0.460217 -1.343395 -1.811615 21 1 0 3.508628 -0.001716 0.118576 22 8 0 1.822555 -1.148801 -0.249322 23 8 0 1.823586 1.147213 -0.248142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407764 0.000000 3 C 2.401066 1.386464 0.000000 4 C 2.920618 2.517004 1.515008 0.000000 5 C 2.516767 2.920008 2.558749 1.558156 0.000000 6 C 1.386760 2.400845 2.729075 2.559021 1.515221 7 H 1.088285 2.165199 3.379623 4.007875 3.490299 8 H 2.165160 1.088313 2.151339 3.490475 4.007286 9 H 3.386296 2.140836 1.089061 2.214551 3.538674 10 H 3.843379 3.382198 2.145607 1.095566 2.210983 11 H 3.382676 3.843744 3.326739 2.210899 1.095510 12 H 2.140908 3.386145 3.811910 3.538763 2.214465 13 H 2.987566 3.484026 3.277328 2.183152 1.098873 14 H 3.486542 2.989763 2.124775 1.098913 2.183138 15 C 4.709936 4.710555 3.865397 3.439426 3.438963 16 C 3.200447 2.879491 2.317918 2.849224 3.206160 17 C 2.877520 3.200011 3.026502 3.205859 2.847759 18 H 4.902336 4.902733 3.926804 3.095560 3.095293 19 H 3.488325 2.895881 2.528386 3.507047 4.060441 20 H 2.896533 3.489792 3.706834 4.062022 3.508274 21 H 5.723366 5.724021 4.881066 4.507931 4.507540 22 O 3.986966 4.374165 3.931046 3.617579 3.083227 23 O 4.373744 3.987802 3.030829 3.083648 3.617097 6 7 8 9 10 6 C 0.000000 7 H 2.151759 0.000000 8 H 3.379434 2.488775 0.000000 9 H 3.811651 4.273693 2.468748 0.000000 10 H 3.325621 4.924854 4.285265 2.487558 0.000000 11 H 2.145749 4.285783 4.925321 4.214880 2.366937 12 H 1.089079 2.469092 4.273643 4.889423 4.213801 13 H 2.124684 3.843412 4.522419 4.217479 2.909991 14 H 3.279256 4.525091 3.845654 2.574336 1.748673 15 C 3.862351 5.547391 5.548356 4.287200 2.833673 16 C 3.024333 3.956564 3.493513 2.721244 2.790830 17 C 2.313242 3.491317 3.956558 3.767440 3.327744 18 H 3.924543 5.837726 5.838361 4.369966 2.352368 19 H 3.703460 4.091128 3.170267 2.631470 3.525146 20 H 2.527134 3.170365 4.092583 4.481201 4.335948 21 H 4.877962 6.498970 6.500023 5.196429 3.810435 22 O 3.027515 4.655467 5.234218 4.624527 3.423789 23 O 3.928184 5.233498 4.656677 3.187298 2.507343 11 12 13 14 15 11 H 0.000000 12 H 2.487465 0.000000 13 H 1.748741 2.573798 0.000000 14 H 2.908478 4.218730 2.283828 0.000000 15 C 2.834209 4.283997 4.435948 4.435627 0.000000 16 C 3.329162 3.765486 4.285058 3.898282 2.262996 17 C 2.791441 2.717079 3.896243 4.284973 2.263427 18 H 2.352534 4.367514 3.939773 3.938746 1.098640 19 H 4.336179 4.478667 5.090114 4.447206 3.209267 20 H 3.527993 2.630478 4.447607 5.092360 3.208722 21 H 3.811042 5.193110 5.476353 5.475858 1.098013 22 O 2.508526 3.183741 4.072534 4.672287 1.424442 23 O 3.424352 4.621816 4.672299 4.072802 1.424606 16 17 18 19 20 16 C 0.000000 17 C 1.389205 0.000000 18 H 2.942867 2.943034 0.000000 19 H 1.077213 2.213073 3.937920 0.000000 20 H 2.212362 1.077331 3.938043 2.689026 0.000000 21 H 3.064758 3.065531 1.800023 3.850378 3.849488 22 O 2.264729 1.393171 2.073930 3.242110 2.081968 23 O 1.392658 2.265103 2.073856 2.082056 3.241350 21 22 23 21 H 0.000000 22 O 2.072196 0.000000 23 O 2.072169 2.296014 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 -2.108955 -0.706105 -0.725857 2 6 0 -2.110169 0.701657 -0.727945 3 6 0 -1.196004 1.364629 0.076450 4 6 0 -0.793095 0.781589 1.415471 5 6 0 -0.792418 -0.776565 1.417943 6 6 0 -1.192141 -1.364441 0.079842 7 1 0 -2.648008 -1.248266 -1.500356 8 1 0 -2.650184 1.240505 -1.504123 9 1 0 -1.091098 2.444660 -0.016180 10 1 0 0.180326 1.186915 1.712837 11 1 0 0.180711 -1.180016 1.718592 12 1 0 -1.086238 -2.444754 -0.008475 13 1 0 -1.508617 -1.138544 2.168644 14 1 0 -1.507899 1.145283 2.166731 15 6 0 2.404794 0.001297 0.418325 16 6 0 0.758922 0.692969 -0.972303 17 6 0 0.758235 -0.696233 -0.969262 18 1 0 2.201919 0.003413 1.498069 19 1 0 0.505186 1.341818 -1.793888 20 1 0 0.507524 -1.347205 -1.790250 21 1 0 3.488012 0.001372 0.238687 22 8 0 1.816134 -1.147878 -0.183265 23 8 0 1.815536 1.148132 -0.187518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100709 1.0126287 0.9485612 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 650.5135826048 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:\Transition structures stuff\Exercise 2\exercise2_ts_exo_tsb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001118 0.000200 -0.000262 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) = -500.488668653 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062884 -0.000000845 0.000011551 2 6 -0.000063632 -0.000018928 -0.000020737 3 6 0.000080619 0.000012810 -0.000014867 4 6 -0.000007691 -0.000000583 0.000035961 5 6 -0.000003715 -0.000010891 -0.000014250 6 6 -0.000072458 0.000028122 0.000023316 7 1 0.000002806 -0.000001449 -0.000003780 8 1 -0.000002468 -0.000002829 0.000002136 9 1 -0.000021602 0.000003780 0.000006893 10 1 0.000001270 0.000005333 -0.000020354 11 1 0.000023676 -0.000008404 -0.000004715 12 1 0.000020881 0.000004126 -0.000018398 13 1 0.000001342 0.000001144 0.000003338 14 1 0.000005313 -0.000004282 -0.000000906 15 6 -0.000042078 -0.000008024 -0.000037661 16 6 -0.000107847 0.000029034 0.000047025 17 6 0.000115939 -0.000012010 -0.000027750 18 1 -0.000016568 -0.000000073 0.000006012 19 1 0.000027152 0.000005375 -0.000021975 20 1 -0.000026399 -0.000004921 0.000025308 21 1 -0.000000512 -0.000008317 -0.000005295 22 8 -0.000011878 0.000045720 0.000023740 23 8 0.000034967 -0.000053889 0.000005409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115939 RMS 0.000031593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049166 RMS 0.000009727 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 0.00072 0.00122 0.00215 0.00379 Eigenvalues --- 0.00509 0.01368 0.01411 0.01473 0.01492 Eigenvalues --- 0.01794 0.01981 0.02293 0.02353 0.02514 Eigenvalues --- 0.02900 0.03109 0.03312 0.03325 0.03727 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06152 0.06462 Eigenvalues --- 0.08224 0.08329 0.08875 0.09337 0.11186 Eigenvalues --- 0.11771 0.12152 0.12715 0.15479 0.16197 Eigenvalues --- 0.16906 0.18889 0.23008 0.23907 0.25520 Eigenvalues --- 0.26022 0.27564 0.28224 0.29803 0.30384 Eigenvalues --- 0.30980 0.32066 0.33287 0.33982 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38804 0.38925 Eigenvalues --- 0.40717 0.40974 0.43198 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 -0.57135 -0.55867 0.17409 -0.16884 -0.15061 D95 R23 D85 D87 D5 1 0.14551 0.13134 0.11975 -0.11304 0.10746 RFO step: Lambda0=3.674418672D-09 Lambda=-8.33340451D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081687 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66029 -0.00001 0.00000 -0.00002 -0.00002 2.66027 R2 2.62060 -0.00003 0.00000 -0.00041 -0.00041 2.62019 R3 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R4 2.62004 0.00004 0.00000 0.00042 0.00042 2.62046 R5 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 R6 2.86295 0.00001 0.00000 0.00028 0.00028 2.86323 R7 2.05803 0.00000 0.00000 0.00003 0.00003 2.05805 R8 4.38023 -0.00002 0.00000 -0.00630 -0.00630 4.37393 R9 2.94449 0.00000 0.00000 0.00003 0.00003 2.94451 R10 2.07032 0.00000 0.00000 -0.00006 -0.00006 2.07026 R11 2.07664 -0.00001 0.00000 -0.00006 -0.00006 2.07658 R12 2.86335 -0.00001 0.00000 -0.00029 -0.00029 2.86306 R13 2.07021 0.00001 0.00000 0.00010 0.00010 2.07031 R14 2.07657 0.00000 0.00000 0.00005 0.00005 2.07662 R15 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R16 4.37139 0.00000 0.00000 0.00603 0.00603 4.37743 R17 4.44533 0.00000 0.00000 0.00033 0.00033 4.44566 R18 4.44565 -0.00002 0.00000 0.00055 0.00056 4.44620 R19 2.07613 0.00000 0.00000 0.00002 0.00002 2.07614 R20 2.07494 0.00000 0.00000 0.00001 0.00001 2.07496 R21 2.69181 -0.00005 0.00000 0.00013 0.00013 2.69194 R22 2.69211 -0.00003 0.00000 -0.00029 -0.00029 2.69182 R23 2.62522 0.00000 0.00000 0.00001 0.00001 2.62523 R24 2.03564 0.00001 0.00000 0.00016 0.00016 2.03580 R25 2.63174 0.00000 0.00000 0.00068 0.00068 2.63242 R26 2.03586 -0.00001 0.00000 -0.00017 -0.00017 2.03569 R27 2.63271 -0.00003 0.00000 -0.00072 -0.00072 2.63199 A1 2.06708 0.00002 0.00000 0.00046 0.00046 2.06754 A2 2.09058 -0.00001 0.00000 -0.00006 -0.00006 2.09052 A3 2.09953 -0.00001 0.00000 -0.00020 -0.00020 2.09933 A4 2.06774 -0.00002 0.00000 -0.00049 -0.00049 2.06726 A5 2.09048 0.00001 0.00000 0.00009 0.00009 2.09057 A6 2.09924 0.00001 0.00000 0.00020 0.00020 2.09944 A7 2.09915 0.00000 0.00000 -0.00060 -0.00060 2.09855 A8 2.08102 0.00000 0.00000 -0.00027 -0.00027 2.08075 A9 1.72645 0.00000 0.00000 0.00124 0.00124 1.72769 A10 2.01663 0.00000 0.00000 -0.00028 -0.00029 2.01634 A11 1.63492 0.00000 0.00000 0.00131 0.00131 1.63623 A12 1.73923 0.00001 0.00000 0.00007 0.00007 1.73931 A13 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A14 1.91114 -0.00001 0.00000 -0.00005 -0.00005 1.91109 A15 1.87955 0.00000 0.00000 -0.00017 -0.00017 1.87938 A16 1.94889 0.00000 0.00000 0.00000 -0.00001 1.94889 A17 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A18 1.84413 0.00000 0.00000 0.00015 0.00015 1.84428 A19 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A20 1.94883 0.00000 0.00000 0.00005 0.00005 1.94889 A21 1.90732 0.00000 0.00000 -0.00007 -0.00007 1.90725 A22 1.91114 0.00000 0.00000 0.00005 0.00005 1.91119 A23 1.87922 0.00000 0.00000 0.00020 0.00020 1.87942 A24 1.84435 0.00000 0.00000 -0.00015 -0.00015 1.84420 A25 2.09821 0.00001 0.00000 0.00066 0.00066 2.09887 A26 2.08069 0.00000 0.00000 0.00025 0.00024 2.08093 A27 1.72823 0.00000 0.00000 -0.00127 -0.00127 1.72696 A28 2.01620 0.00000 0.00000 0.00033 0.00033 2.01653 A29 1.63686 0.00000 0.00000 -0.00125 -0.00125 1.63561 A30 1.73937 -0.00001 0.00000 -0.00027 -0.00027 1.73910 A31 2.15635 -0.00001 0.00000 -0.00024 -0.00024 2.15610 A32 2.15580 0.00000 0.00000 0.00021 0.00021 2.15600 A33 1.92086 0.00000 0.00000 0.00001 0.00001 1.92088 A34 1.91805 0.00000 0.00000 -0.00023 -0.00023 1.91782 A35 1.91774 0.00000 0.00000 0.00022 0.00022 1.91796 A36 1.91628 -0.00001 0.00000 -0.00018 -0.00018 1.91610 A37 1.91604 0.00000 0.00000 0.00016 0.00016 1.91620 A38 1.87435 0.00001 0.00000 0.00002 0.00002 1.87436 A39 1.86331 0.00001 0.00000 0.00142 0.00142 1.86473 A40 1.54268 0.00000 0.00000 0.00205 0.00205 1.54473 A41 1.86525 0.00002 0.00000 0.00044 0.00044 1.86569 A42 2.21917 0.00000 0.00000 -0.00098 -0.00099 2.21819 A43 1.90284 -0.00002 0.00000 -0.00074 -0.00075 1.90209 A44 1.99505 0.00001 0.00000 -0.00071 -0.00072 1.99433 A45 1.86531 -0.00001 0.00000 -0.00143 -0.00143 1.86388 A46 1.54565 -0.00001 0.00000 -0.00222 -0.00221 1.54344 A47 1.86578 0.00000 0.00000 -0.00038 -0.00038 1.86540 A48 2.21767 0.00001 0.00000 0.00116 0.00115 2.21882 A49 1.90185 0.00001 0.00000 0.00070 0.00070 1.90256 A50 1.99408 0.00000 0.00000 0.00068 0.00067 1.99476 A51 1.05432 0.00001 0.00000 -0.00008 -0.00008 1.05423 A52 1.82285 0.00000 0.00000 0.00012 0.00012 1.82297 A53 1.82328 0.00000 0.00000 -0.00029 -0.00029 1.82299 A54 1.86559 0.00000 0.00000 -0.00011 -0.00011 1.86547 A55 1.86540 0.00001 0.00000 0.00016 0.00016 1.86557 D1 -0.00122 0.00001 0.00000 0.00180 0.00180 0.00058 D2 2.89942 0.00001 0.00000 0.00093 0.00093 2.90035 D3 -2.90066 0.00001 0.00000 0.00095 0.00095 -2.89971 D4 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00006 D5 0.60244 -0.00001 0.00000 -0.00193 -0.00193 0.60051 D6 -2.99714 0.00000 0.00000 0.00121 0.00120 -2.99594 D7 -1.13900 -0.00001 0.00000 0.00017 0.00017 -1.13883 D8 -2.78259 0.00000 0.00000 -0.00105 -0.00105 -2.78364 D9 -0.09898 0.00001 0.00000 0.00208 0.00208 -0.09690 D10 1.75916 0.00000 0.00000 0.00104 0.00104 1.76020 D11 -0.59967 0.00000 0.00000 -0.00195 -0.00195 -0.60162 D12 2.99559 0.00000 0.00000 0.00098 0.00098 2.99657 D13 1.13862 -0.00001 0.00000 0.00021 0.00021 1.13882 D14 2.78412 0.00000 0.00000 -0.00106 -0.00106 2.78306 D15 0.09620 0.00001 0.00000 0.00187 0.00187 0.09807 D16 -1.76077 0.00000 0.00000 0.00110 0.00110 -1.75968 D17 0.56744 0.00000 0.00000 0.00247 0.00247 0.56991 D18 2.74830 0.00000 0.00000 0.00246 0.00246 2.75077 D19 -1.53775 0.00000 0.00000 0.00253 0.00253 -1.53523 D20 -3.01188 -0.00001 0.00000 -0.00035 -0.00035 -3.01223 D21 -0.83101 -0.00001 0.00000 -0.00036 -0.00036 -0.83137 D22 1.16611 -0.00001 0.00000 -0.00030 -0.00030 1.16582 D23 -1.22247 0.00000 0.00000 0.00034 0.00034 -1.22213 D24 0.95840 0.00000 0.00000 0.00033 0.00033 0.95873 D25 2.95552 0.00000 0.00000 0.00039 0.00039 2.95592 D26 -0.98632 0.00000 0.00000 -0.00025 -0.00025 -0.98657 D27 1.25636 0.00000 0.00000 -0.00026 -0.00026 1.25610 D28 -3.02061 0.00001 0.00000 -0.00030 -0.00030 -3.02091 D29 1.13297 -0.00001 0.00000 -0.00036 -0.00036 1.13262 D30 -2.90753 0.00000 0.00000 -0.00037 -0.00037 -2.90790 D31 -0.90131 0.00001 0.00000 -0.00041 -0.00041 -0.90173 D32 -3.11352 0.00000 0.00000 -0.00035 -0.00035 -3.11387 D33 -0.87084 0.00000 0.00000 -0.00036 -0.00036 -0.87120 D34 1.13537 0.00001 0.00000 -0.00040 -0.00040 1.13497 D35 0.00203 0.00000 0.00000 -0.00258 -0.00258 -0.00055 D36 2.16219 0.00000 0.00000 -0.00253 -0.00253 2.15966 D37 -2.08692 0.00000 0.00000 -0.00273 -0.00273 -2.08965 D38 -2.15810 0.00001 0.00000 -0.00255 -0.00255 -2.16065 D39 0.00206 0.00000 0.00000 -0.00250 -0.00250 -0.00044 D40 2.03614 0.00000 0.00000 -0.00269 -0.00269 2.03344 D41 2.09128 0.00000 0.00000 -0.00275 -0.00275 2.08853 D42 -2.03174 0.00000 0.00000 -0.00270 -0.00270 -2.03444 D43 0.00233 0.00000 0.00000 -0.00289 -0.00289 -0.00056 D44 -1.77199 0.00000 0.00000 0.00203 0.00203 -1.76996 D45 0.41960 -0.00001 0.00000 0.00205 0.00205 0.42166 D46 2.49140 0.00000 0.00000 0.00217 0.00217 2.49357 D47 -0.57123 0.00000 0.00000 0.00245 0.00245 -0.56878 D48 3.01223 -0.00001 0.00000 -0.00054 -0.00054 3.01168 D49 1.22177 0.00000 0.00000 0.00032 0.00032 1.22209 D50 -2.75209 0.00000 0.00000 0.00240 0.00240 -2.74969 D51 0.83136 -0.00001 0.00000 -0.00059 -0.00059 0.83077 D52 -0.95910 0.00000 0.00000 0.00027 0.00028 -0.95882 D53 1.53389 0.00000 0.00000 0.00244 0.00244 1.53633 D54 -1.16585 -0.00001 0.00000 -0.00055 -0.00055 -1.16640 D55 -2.95630 0.00000 0.00000 0.00031 0.00031 -2.95599 D56 -0.42274 0.00000 0.00000 0.00187 0.00187 -0.42087 D57 1.76895 0.00000 0.00000 0.00183 0.00183 1.77079 D58 -2.49470 0.00000 0.00000 0.00202 0.00202 -2.49268 D59 0.98669 0.00000 0.00000 -0.00020 -0.00020 0.98649 D60 -1.25588 0.00000 0.00000 -0.00032 -0.00032 -1.25620 D61 3.02108 0.00000 0.00000 -0.00027 -0.00027 3.02081 D62 -1.13239 -0.00001 0.00000 -0.00038 -0.00038 -1.13276 D63 2.90823 -0.00001 0.00000 -0.00050 -0.00050 2.90773 D64 0.90201 -0.00001 0.00000 -0.00045 -0.00045 0.90155 D65 3.11410 -0.00001 0.00000 -0.00040 -0.00040 3.11370 D66 0.87153 -0.00001 0.00000 -0.00052 -0.00052 0.87101 D67 -1.13469 0.00000 0.00000 -0.00047 -0.00047 -1.13516 D68 -0.45451 0.00000 0.00000 -0.00096 -0.00096 -0.45547 D69 1.26727 0.00000 0.00000 -0.00138 -0.00138 1.26589 D70 0.45589 0.00000 0.00000 -0.00079 -0.00079 0.45510 D71 -1.26515 0.00000 0.00000 -0.00107 -0.00107 -1.26622 D72 2.59510 0.00000 0.00000 0.00034 0.00034 2.59544 D73 -2.59550 0.00001 0.00000 0.00023 0.00023 -2.59527 D74 -1.57566 0.00000 0.00000 -0.00002 -0.00002 -1.57568 D75 -0.48307 0.00000 0.00000 -0.00013 -0.00013 -0.48321 D76 0.48316 0.00001 0.00000 -0.00001 -0.00001 0.48316 D77 1.57575 0.00001 0.00000 -0.00012 -0.00012 1.57563 D78 1.92818 0.00001 0.00000 0.00083 0.00083 1.92901 D79 -2.23982 0.00001 0.00000 0.00059 0.00059 -2.23923 D80 -0.15734 0.00001 0.00000 0.00069 0.00069 -0.15665 D81 -1.92914 0.00000 0.00000 0.00057 0.00057 -1.92857 D82 2.23921 0.00000 0.00000 0.00031 0.00032 2.23952 D83 0.15657 0.00000 0.00000 0.00043 0.00043 0.15700 D84 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00002 D85 1.76816 -0.00001 0.00000 -0.00351 -0.00351 1.76465 D86 -2.01040 0.00001 0.00000 0.00094 0.00094 -2.00946 D87 -1.76340 -0.00001 0.00000 -0.00337 -0.00337 -1.76677 D88 0.00485 -0.00003 0.00000 -0.00698 -0.00698 -0.00213 D89 2.50947 -0.00001 0.00000 -0.00253 -0.00253 2.50694 D90 2.00906 0.00002 0.00000 0.00099 0.00099 2.01005 D91 -2.50588 0.00000 0.00000 -0.00262 -0.00262 -2.50850 D92 -0.00126 0.00002 0.00000 0.00183 0.00183 0.00057 D93 1.91086 -0.00001 0.00000 0.00014 0.00014 1.91100 D94 -0.09703 -0.00001 0.00000 -0.00138 -0.00138 -0.09841 D95 -2.69659 0.00001 0.00000 0.00247 0.00247 -2.69412 D96 -1.91097 -0.00001 0.00000 -0.00003 -0.00003 -1.91100 D97 0.09904 -0.00001 0.00000 -0.00154 -0.00154 0.09750 D98 2.69314 0.00001 0.00000 0.00247 0.00247 2.69561 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003306 0.001800 NO RMS Displacement 0.000817 0.001200 YES Predicted change in Energy=-4.148332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118600 -0.702918 -0.657711 2 6 0 -2.118121 0.704835 -0.656837 3 6 0 -1.175392 1.364536 0.117086 4 6 0 -0.729647 0.778118 1.441144 5 6 0 -0.730166 -0.780051 1.440197 6 6 0 -1.177008 -1.364496 0.115741 7 1 0 -2.684170 -1.242752 -1.414758 8 1 0 -2.683343 1.246033 -1.413149 9 1 0 -1.072851 2.444762 0.023915 10 1 0 0.253232 1.182041 1.707578 11 1 0 0.252585 -1.184964 1.705717 12 1 0 -1.074826 -2.444592 0.020795 13 1 0 -1.419825 -1.143084 2.214896 14 1 0 -1.419478 1.140706 2.215871 15 6 0 2.432134 -0.000638 0.334657 16 6 0 0.739719 0.695265 -0.997243 17 6 0 0.739936 -0.693947 -0.998511 18 1 0 2.266032 -0.001502 1.420676 19 1 0 0.460534 1.345688 -1.809385 20 1 0 0.459370 -1.343484 -1.810815 21 1 0 3.508632 -0.000730 0.118331 22 8 0 1.822830 -1.148105 -0.249551 23 8 0 1.823253 1.147852 -0.247831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407754 0.000000 3 C 2.400900 1.386686 0.000000 4 C 2.920248 2.516893 1.515158 0.000000 5 C 2.516926 2.920420 2.558926 1.558169 0.000000 6 C 1.386546 2.400979 2.729033 2.558831 1.515066 7 H 1.088306 2.165168 3.379483 4.007524 3.490414 8 H 2.165186 1.088292 2.151645 3.490395 4.007680 9 H 3.386162 2.140877 1.089074 2.214504 3.538743 10 H 3.843598 3.382528 2.145678 1.095533 2.210966 11 H 3.382407 3.843598 3.326082 2.210988 1.095561 12 H 2.140855 3.386228 3.811672 3.538700 2.214540 13 H 2.988964 3.485581 3.278524 2.183130 1.098901 14 H 3.484995 2.988399 2.124753 1.098881 2.183146 15 C 4.710326 4.710156 3.863325 3.439132 3.439454 16 C 3.200029 2.878058 2.314585 2.848092 3.205968 17 C 2.878794 3.200285 3.024962 3.206020 2.848844 18 H 4.902721 4.902628 3.925405 3.095532 3.095759 19 H 3.489279 2.896294 2.527429 3.507791 4.061565 20 H 2.895842 3.488658 3.704405 4.060811 3.507353 21 H 5.723727 5.723553 4.878938 4.507710 4.508002 22 O 3.987437 4.373827 3.929010 3.617170 3.083585 23 O 4.373964 3.987227 3.028529 3.083284 3.617485 6 7 8 9 10 6 C 0.000000 7 H 2.151461 0.000000 8 H 3.379558 2.488785 0.000000 9 H 3.811788 4.273627 2.468965 0.000000 10 H 3.326316 4.925132 4.285616 2.487505 0.000000 11 H 2.145691 4.285467 4.925113 4.214279 2.367006 12 H 1.089065 2.468850 4.273667 4.889355 4.214432 13 H 2.124720 3.844852 4.524055 4.218226 2.909072 14 H 3.278013 4.523470 3.844247 2.573982 1.748722 15 C 3.864445 5.547960 5.547713 4.285027 2.833946 16 C 3.025754 3.956418 3.491945 2.718256 2.790999 17 C 2.316434 3.492700 3.956550 3.766039 3.328533 18 H 3.926211 5.838226 5.838084 4.368442 2.352541 19 H 3.705772 4.092055 3.170314 2.630631 3.526866 20 H 2.527804 3.169992 4.091501 4.479368 4.335880 21 H 4.880071 6.499521 6.499262 5.194163 3.810811 22 O 3.029734 4.656148 5.233684 4.622601 3.423970 23 O 3.930094 5.233887 4.655858 3.184845 2.507939 11 12 13 14 15 11 H 0.000000 12 H 2.487497 0.000000 13 H 1.748706 2.574301 0.000000 14 H 2.909431 4.217997 2.283791 0.000000 15 C 2.834231 4.286045 4.435997 4.435825 0.000000 16 C 3.328446 3.766653 4.284974 3.896748 2.263295 17 C 2.791319 2.719762 3.897728 4.285006 2.263084 18 H 2.352828 4.369175 3.939485 3.939538 1.098648 19 H 4.336287 4.480302 5.091618 4.447375 3.208850 20 H 3.526171 2.630778 4.447233 5.090723 3.209062 21 H 3.811043 5.195196 5.476336 5.476205 1.098019 22 O 2.508007 3.185965 4.072878 4.672207 1.424511 23 O 3.424234 4.623492 4.672363 4.072491 1.424450 16 17 18 19 20 16 C 0.000000 17 C 1.389213 0.000000 18 H 2.943033 2.942943 0.000000 19 H 1.077298 2.212621 3.938025 0.000000 20 H 2.212915 1.077243 3.937953 2.689172 0.000000 21 H 3.065256 3.064892 1.800045 3.849654 3.850012 22 O 2.264991 1.392788 2.073833 3.241595 2.082004 23 O 1.393018 2.264800 2.073881 2.081969 3.241890 21 22 23 21 H 0.000000 22 O 2.072134 0.000000 23 O 2.072153 2.295958 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 -2.109720 -0.703058 -0.727347 2 6 0 -2.109332 0.704695 -0.726541 3 6 0 -1.193331 1.364485 0.078765 4 6 0 -0.792572 0.778165 1.417169 5 6 0 -0.792990 -0.780004 1.416299 6 6 0 -1.194782 -1.364547 0.077531 7 1 0 -2.649354 -1.242962 -1.503045 8 1 0 -2.648690 1.245823 -1.501560 9 1 0 -1.087747 2.444710 -0.010952 10 1 0 0.180722 1.182149 1.716650 11 1 0 0.180241 -1.184856 1.714911 12 1 0 -1.089402 -2.444644 -0.013841 13 1 0 -1.508426 -1.143023 2.167266 14 1 0 -1.508212 1.140767 2.168113 15 6 0 2.404838 -0.000512 0.418237 16 6 0 0.758381 0.695236 -0.970151 17 6 0 0.758702 -0.693977 -0.971328 18 1 0 2.202121 -0.001319 1.498020 19 1 0 0.506779 1.345598 -1.791306 20 1 0 0.505782 -1.343574 -1.792612 21 1 0 3.488034 -0.000567 0.238422 22 8 0 1.815680 -1.148041 -0.186164 23 8 0 1.815945 1.147916 -0.184569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100957 1.0126400 0.9485758 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 650.5179078632 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:\Transition structures stuff\Exercise 2\exercise2_ts_exo_tsb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001187 0.000001 0.000281 Ang= -0.14 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) = -500.488668879 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000036958 0.000014470 -0.000012804 2 6 0.000029762 -0.000002800 0.000010102 3 6 -0.000026831 -0.000014035 0.000005618 4 6 -0.000001955 0.000005223 -0.000003690 5 6 -0.000004938 0.000001495 0.000025585 6 6 0.000051975 -0.000009803 -0.000008479 7 1 -0.000000934 0.000001840 0.000000742 8 1 0.000001780 0.000000363 -0.000002495 9 1 0.000007730 -0.000001530 -0.000006537 10 1 0.000013913 0.000003344 -0.000007681 11 1 0.000002770 -0.000002104 -0.000021432 12 1 -0.000015078 -0.000002649 0.000005170 13 1 0.000005814 0.000001839 0.000001539 14 1 0.000000356 -0.000000129 0.000001266 15 6 -0.000023151 0.000005552 -0.000014810 16 6 0.000052404 0.000016247 -0.000010857 17 6 -0.000063503 -0.000026052 0.000026694 18 1 -0.000012583 0.000000782 0.000003415 19 1 -0.000010041 -0.000001509 0.000008637 20 1 0.000015525 -0.000000627 -0.000014652 21 1 -0.000000176 0.000004457 -0.000000491 22 8 0.000017993 0.000028333 0.000000667 23 8 -0.000003873 -0.000022708 0.000014493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063503 RMS 0.000017222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027050 RMS 0.000005286 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 --- -0.03893 0.00105 0.00108 0.00219 0.00480 Eigenvalues --- 0.00519 0.01369 0.01408 0.01470 0.01492 Eigenvalues --- 0.01791 0.01988 0.02301 0.02351 0.02528 Eigenvalues --- 0.02899 0.03114 0.03311 0.03337 0.03731 Eigenvalues --- 0.04110 0.04285 0.04725 0.04993 0.05274 Eigenvalues --- 0.05288 0.05448 0.05457 0.06147 0.06463 Eigenvalues --- 0.08225 0.08329 0.08877 0.09344 0.11189 Eigenvalues --- 0.11771 0.12157 0.12719 0.15486 0.16203 Eigenvalues --- 0.16908 0.18901 0.23027 0.23914 0.25532 Eigenvalues --- 0.26021 0.27568 0.28227 0.29804 0.30384 Eigenvalues --- 0.30980 0.32067 0.33291 0.33989 0.35163 Eigenvalues --- 0.35185 0.36042 0.36145 0.38808 0.38925 Eigenvalues --- 0.40746 0.40978 0.43198 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 -0.56538 -0.56440 0.17179 -0.17131 -0.14994 D95 R23 D85 D87 D5 1 0.14958 0.13120 0.11596 -0.11543 0.10622 RFO step: Lambda0=5.486904837D-09 Lambda=-2.32872988D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051765 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62019 0.00003 0.00000 0.00011 0.00011 2.62030 R3 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 2.62046 -0.00002 0.00000 -0.00016 -0.00016 2.62030 R5 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R6 2.86323 -0.00001 0.00000 -0.00007 -0.00007 2.86316 R7 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R8 4.37393 0.00000 0.00000 0.00197 0.00197 4.37590 R9 2.94451 0.00000 0.00000 0.00002 0.00001 2.94453 R10 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R11 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R12 2.86306 0.00001 0.00000 0.00010 0.00010 2.86316 R13 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R14 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 R15 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R16 4.37743 -0.00001 0.00000 -0.00155 -0.00155 4.37587 R17 4.44566 -0.00001 0.00000 -0.00399 -0.00399 4.44167 R18 4.44620 0.00000 0.00000 -0.00452 -0.00452 4.44168 R19 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R20 2.07496 0.00000 0.00000 -0.00003 -0.00003 2.07492 R21 2.69194 -0.00001 0.00000 -0.00014 -0.00014 2.69179 R22 2.69182 -0.00002 0.00000 -0.00003 -0.00003 2.69179 R23 2.62523 0.00000 0.00000 0.00001 0.00001 2.62524 R24 2.03580 0.00000 0.00000 -0.00005 -0.00005 2.03575 R25 2.63242 -0.00001 0.00000 -0.00022 -0.00022 2.63220 R26 2.03569 0.00001 0.00000 0.00005 0.00005 2.03575 R27 2.63199 0.00000 0.00000 0.00020 0.00020 2.63219 A1 2.06754 -0.00001 0.00000 -0.00013 -0.00013 2.06741 A2 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A3 2.09933 0.00001 0.00000 0.00006 0.00006 2.09939 A4 2.06726 0.00001 0.00000 0.00015 0.00015 2.06741 A5 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A6 2.09944 -0.00001 0.00000 -0.00006 -0.00006 2.09938 A7 2.09855 0.00000 0.00000 0.00022 0.00022 2.09877 A8 2.08075 0.00000 0.00000 0.00007 0.00007 2.08082 A9 1.72769 0.00000 0.00000 -0.00033 -0.00033 1.72736 A10 2.01634 0.00000 0.00000 0.00008 0.00008 2.01642 A11 1.63623 0.00000 0.00000 -0.00048 -0.00048 1.63575 A12 1.73931 0.00000 0.00000 -0.00003 -0.00003 1.73928 A13 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A14 1.91109 0.00000 0.00000 -0.00010 -0.00010 1.91100 A15 1.87938 0.00000 0.00000 0.00009 0.00009 1.87947 A16 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A17 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A18 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84428 A19 1.96750 0.00000 0.00000 0.00001 0.00001 1.96752 A20 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A21 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A22 1.91119 0.00000 0.00000 -0.00019 -0.00019 1.91100 A23 1.87942 0.00000 0.00000 0.00005 0.00005 1.87947 A24 1.84420 0.00000 0.00000 0.00007 0.00007 1.84427 A25 2.09887 0.00000 0.00000 -0.00010 -0.00010 2.09877 A26 2.08093 0.00000 0.00000 -0.00011 -0.00011 2.08082 A27 1.72696 0.00000 0.00000 0.00040 0.00040 1.72736 A28 2.01653 0.00000 0.00000 -0.00010 -0.00010 2.01643 A29 1.63561 0.00000 0.00000 0.00015 0.00015 1.63576 A30 1.73910 0.00001 0.00000 0.00016 0.00016 1.73926 A31 2.15610 0.00000 0.00000 -0.00032 -0.00032 2.15578 A32 2.15600 0.00000 0.00000 -0.00023 -0.00023 2.15577 A33 1.92088 0.00000 0.00000 0.00003 0.00003 1.92091 A34 1.91782 0.00000 0.00000 0.00008 0.00008 1.91789 A35 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A36 1.91610 0.00000 0.00000 0.00005 0.00005 1.91615 A37 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A38 1.87436 0.00000 0.00000 -0.00004 -0.00004 1.87433 A39 1.86473 0.00000 0.00000 -0.00044 -0.00044 1.86430 A40 1.54473 0.00000 0.00000 -0.00056 -0.00056 1.54417 A41 1.86569 0.00000 0.00000 -0.00017 -0.00017 1.86552 A42 2.21819 0.00000 0.00000 0.00034 0.00034 2.21852 A43 1.90209 0.00000 0.00000 0.00019 0.00019 1.90228 A44 1.99433 0.00000 0.00000 0.00020 0.00020 1.99453 A45 1.86388 0.00000 0.00000 0.00042 0.00042 1.86430 A46 1.54344 0.00000 0.00000 0.00073 0.00073 1.54417 A47 1.86540 0.00001 0.00000 0.00013 0.00013 1.86552 A48 2.21882 0.00000 0.00000 -0.00029 -0.00029 2.21852 A49 1.90256 -0.00001 0.00000 -0.00028 -0.00028 1.90228 A50 1.99476 0.00000 0.00000 -0.00023 -0.00023 1.99453 A51 1.05423 0.00000 0.00000 0.00115 0.00115 1.05538 A52 1.82297 0.00000 0.00000 0.00077 0.00077 1.82374 A53 1.82299 0.00000 0.00000 0.00077 0.00077 1.82376 A54 1.86547 0.00000 0.00000 -0.00001 -0.00001 1.86546 A55 1.86557 0.00000 0.00000 -0.00010 -0.00010 1.86546 D1 0.00058 -0.00001 0.00000 -0.00057 -0.00057 0.00001 D2 2.90035 0.00000 0.00000 -0.00027 -0.00027 2.90008 D3 -2.89971 0.00000 0.00000 -0.00035 -0.00035 -2.90007 D4 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D5 0.60051 0.00000 0.00000 0.00041 0.00041 0.60092 D6 -2.99594 0.00000 0.00000 -0.00040 -0.00040 -2.99633 D7 -1.13883 0.00000 0.00000 0.00001 0.00001 -1.13882 D8 -2.78364 0.00000 0.00000 0.00018 0.00018 -2.78345 D9 -0.09690 -0.00001 0.00000 -0.00062 -0.00062 -0.09752 D10 1.76020 0.00000 0.00000 -0.00022 -0.00022 1.75999 D11 -0.60162 0.00000 0.00000 0.00070 0.00070 -0.60092 D12 2.99657 0.00000 0.00000 -0.00024 -0.00024 2.99633 D13 1.13882 0.00000 0.00000 -0.00002 -0.00002 1.13880 D14 2.78306 0.00000 0.00000 0.00039 0.00039 2.78345 D15 0.09807 0.00000 0.00000 -0.00055 -0.00055 0.09752 D16 -1.75968 0.00000 0.00000 -0.00033 -0.00033 -1.76001 D17 0.56991 0.00000 0.00000 -0.00072 -0.00072 0.56919 D18 2.75077 0.00000 0.00000 -0.00076 -0.00076 2.75001 D19 -1.53523 0.00000 0.00000 -0.00077 -0.00077 -1.53600 D20 -3.01223 0.00000 0.00000 0.00018 0.00018 -3.01205 D21 -0.83137 0.00000 0.00000 0.00014 0.00014 -0.83123 D22 1.16582 0.00000 0.00000 0.00014 0.00014 1.16595 D23 -1.22213 0.00000 0.00000 -0.00008 -0.00008 -1.22221 D24 0.95873 0.00000 0.00000 -0.00012 -0.00012 0.95861 D25 2.95592 0.00000 0.00000 -0.00013 -0.00013 2.95579 D26 -0.98657 0.00000 0.00000 0.00007 0.00007 -0.98650 D27 1.25610 0.00000 0.00000 0.00014 0.00014 1.25624 D28 -3.02091 0.00000 0.00000 0.00015 0.00015 -3.02076 D29 1.13262 0.00001 0.00000 0.00014 0.00014 1.13275 D30 -2.90790 0.00000 0.00000 0.00020 0.00020 -2.90770 D31 -0.90173 0.00000 0.00000 0.00021 0.00021 -0.90151 D32 -3.11387 0.00000 0.00000 0.00011 0.00011 -3.11376 D33 -0.87120 0.00000 0.00000 0.00017 0.00017 -0.87103 D34 1.13497 0.00000 0.00000 0.00019 0.00019 1.13516 D35 -0.00055 0.00000 0.00000 0.00057 0.00057 0.00002 D36 2.15966 0.00000 0.00000 0.00035 0.00035 2.16001 D37 -2.08965 0.00000 0.00000 0.00048 0.00048 -2.08917 D38 -2.16065 0.00000 0.00000 0.00068 0.00068 -2.15997 D39 -0.00044 0.00000 0.00000 0.00046 0.00046 0.00002 D40 2.03344 0.00000 0.00000 0.00059 0.00059 2.03403 D41 2.08853 0.00000 0.00000 0.00067 0.00067 2.08921 D42 -2.03444 0.00000 0.00000 0.00045 0.00045 -2.03399 D43 -0.00056 0.00000 0.00000 0.00058 0.00058 0.00002 D44 -1.76996 0.00000 0.00000 -0.00131 -0.00131 -1.77127 D45 0.42166 0.00000 0.00000 -0.00137 -0.00137 0.42029 D46 2.49357 0.00000 0.00000 -0.00136 -0.00136 2.49221 D47 -0.56878 0.00000 0.00000 -0.00044 -0.00044 -0.56922 D48 3.01168 0.00001 0.00000 0.00034 0.00034 3.01202 D49 1.22209 0.00000 0.00000 0.00010 0.00010 1.22219 D50 -2.74969 0.00000 0.00000 -0.00035 -0.00035 -2.75004 D51 0.83077 0.00001 0.00000 0.00044 0.00044 0.83120 D52 -0.95882 0.00000 0.00000 0.00019 0.00019 -0.95863 D53 1.53633 0.00000 0.00000 -0.00036 -0.00036 1.53597 D54 -1.16640 0.00001 0.00000 0.00042 0.00042 -1.16598 D55 -2.95599 0.00000 0.00000 0.00018 0.00018 -2.95581 D56 -0.42087 0.00001 0.00000 0.00055 0.00054 -0.42032 D57 1.77079 0.00000 0.00000 0.00044 0.00044 1.77123 D58 -2.49268 0.00000 0.00000 0.00044 0.00044 -2.49224 D59 0.98649 0.00000 0.00000 0.00002 0.00002 0.98651 D60 -1.25620 0.00000 0.00000 -0.00002 -0.00002 -1.25623 D61 3.02081 -0.00001 0.00000 -0.00003 -0.00003 3.02078 D62 -1.13276 0.00000 0.00000 0.00002 0.00002 -1.13274 D63 2.90773 0.00000 0.00000 -0.00002 -0.00002 2.90771 D64 0.90155 -0.00001 0.00000 -0.00003 -0.00003 0.90152 D65 3.11370 0.00000 0.00000 0.00006 0.00007 3.11377 D66 0.87101 0.00000 0.00000 0.00002 0.00002 0.87103 D67 -1.13516 -0.00001 0.00000 0.00001 0.00001 -1.13515 D68 -0.45547 0.00000 0.00000 0.00108 0.00108 -0.45439 D69 1.26589 0.00000 0.00000 0.00176 0.00176 1.26765 D70 0.45510 0.00000 0.00000 -0.00070 -0.00070 0.45441 D71 -1.26622 0.00000 0.00000 -0.00138 -0.00138 -1.26760 D72 2.59544 -0.00001 0.00000 -0.00081 -0.00081 2.59463 D73 -2.59527 0.00000 0.00000 0.00063 0.00063 -2.59464 D74 -1.57568 -0.00001 0.00000 -0.00068 -0.00068 -1.57636 D75 -0.48321 0.00000 0.00000 0.00076 0.00076 -0.48245 D76 0.48316 0.00000 0.00000 -0.00072 -0.00072 0.48243 D77 1.57563 0.00000 0.00000 0.00072 0.00072 1.57635 D78 1.92901 0.00000 0.00000 -0.00150 -0.00150 1.92751 D79 -2.23923 0.00000 0.00000 -0.00139 -0.00139 -2.24062 D80 -0.15665 0.00000 0.00000 -0.00144 -0.00144 -0.15809 D81 -1.92857 0.00000 0.00000 0.00105 0.00105 -1.92752 D82 2.23952 0.00000 0.00000 0.00109 0.00109 2.24061 D83 0.15700 0.00000 0.00000 0.00108 0.00108 0.15808 D84 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D85 1.76465 0.00001 0.00000 0.00117 0.00117 1.76582 D86 -2.00946 -0.00001 0.00000 -0.00025 -0.00025 -2.00971 D87 -1.76677 0.00000 0.00000 0.00094 0.00094 -1.76583 D88 -0.00213 0.00001 0.00000 0.00213 0.00213 0.00000 D89 2.50694 0.00000 0.00000 0.00071 0.00071 2.50765 D90 2.01005 0.00000 0.00000 -0.00035 -0.00035 2.00969 D91 -2.50850 0.00001 0.00000 0.00084 0.00084 -2.50767 D92 0.00057 -0.00001 0.00000 -0.00058 -0.00058 -0.00001 D93 1.91100 0.00000 0.00000 -0.00082 -0.00082 1.91018 D94 -0.09841 0.00001 0.00000 -0.00032 -0.00032 -0.09873 D95 -2.69412 0.00000 0.00000 -0.00148 -0.00148 -2.69561 D96 -1.91100 0.00000 0.00000 0.00083 0.00083 -1.91017 D97 0.09750 0.00001 0.00000 0.00125 0.00125 0.09874 D98 2.69561 -0.00001 0.00000 0.00001 0.00001 2.69562 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003768 0.001800 NO RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-1.136919D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118596 -0.702924 -0.657628 2 6 0 -2.118250 0.704830 -0.656671 3 6 0 -1.175829 1.364725 0.117314 4 6 0 -0.729279 0.778277 1.441044 5 6 0 -0.729680 -0.779900 1.439994 6 6 0 -1.176505 -1.364332 0.115466 7 1 0 -2.684263 -1.242783 -1.414574 8 1 0 -2.683656 1.245996 -1.412879 9 1 0 -1.073296 2.444935 0.024000 10 1 0 0.253754 1.182293 1.706826 11 1 0 0.253139 -1.184778 1.705256 12 1 0 -1.074504 -2.444465 0.020686 13 1 0 -1.419216 -1.143068 2.214721 14 1 0 -1.418613 1.140756 2.216272 15 6 0 2.431483 -0.000872 0.335078 16 6 0 0.740023 0.695072 -0.997681 17 6 0 0.739668 -0.694146 -0.998622 18 1 0 2.264038 -0.001569 1.420909 19 1 0 0.460330 1.345693 -1.809455 20 1 0 0.459641 -1.343525 -1.811275 21 1 0 3.508224 -0.001000 0.120055 22 8 0 1.822818 -1.148245 -0.249795 23 8 0 1.823399 1.147604 -0.248230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400941 1.386604 0.000000 4 C 2.920374 2.516951 1.515120 0.000000 5 C 2.516949 2.920369 2.558896 1.558177 0.000000 6 C 1.386604 2.400940 2.729057 2.558894 1.515120 7 H 1.088299 2.165176 3.379520 4.007643 3.490447 8 H 2.165176 1.088299 2.151541 3.490448 4.007638 9 H 3.386190 2.140842 1.089070 2.214522 3.538739 10 H 3.843531 3.382379 2.145586 1.095546 2.211004 11 H 3.382385 3.843540 3.326180 2.211004 1.095546 12 H 2.140842 3.386189 3.811762 3.538737 2.214524 13 H 2.988853 3.485436 3.278319 2.183153 1.098886 14 H 3.485460 2.988867 2.124790 1.098887 2.183152 15 C 4.709731 4.709740 3.863286 3.438117 3.438121 16 C 3.200271 2.878560 2.315629 2.848359 3.205905 17 C 2.878547 3.200276 3.025457 3.205902 2.848365 18 H 4.900989 4.900998 3.924131 3.093301 3.093300 19 H 3.489183 2.896324 2.527809 3.507545 4.061181 20 H 2.896304 3.489182 3.705244 4.061176 3.507550 21 H 5.723513 5.723523 4.879095 4.506519 4.506524 22 O 3.987404 4.373952 3.929590 3.617129 3.083231 23 O 4.373944 3.987414 3.029213 3.083215 3.617124 6 7 8 9 10 6 C 0.000000 7 H 2.151542 0.000000 8 H 3.379520 2.488780 0.000000 9 H 3.811762 4.273638 2.468873 0.000000 10 H 3.326164 4.925046 4.285440 2.487414 0.000000 11 H 2.145589 4.285444 4.925057 4.214364 2.367072 12 H 1.089070 2.468873 4.273638 4.889401 4.214346 13 H 2.124790 3.844745 4.523927 4.218137 2.909310 14 H 3.278333 4.523955 3.844756 2.574138 1.748734 15 C 3.863267 5.547475 5.547493 4.285115 2.832681 16 C 3.025446 3.956617 3.492490 2.719187 2.790735 17 C 2.315613 3.492467 3.956629 3.766487 3.328151 18 H 3.924110 5.836631 5.836647 4.367440 2.350430 19 H 3.705238 4.092018 3.170467 2.630950 3.526132 20 H 2.527793 3.170434 4.092023 4.480017 4.335802 21 H 4.879076 6.499540 6.499559 5.194434 3.809148 22 O 3.029200 4.656117 5.233877 4.623136 3.423703 23 O 3.929570 5.233864 4.656139 3.185595 2.507436 11 12 13 14 15 11 H 0.000000 12 H 2.487412 0.000000 13 H 1.748732 2.574149 0.000000 14 H 2.909295 4.218153 2.283824 0.000000 15 C 2.832703 4.285083 4.434585 4.434574 0.000000 16 C 3.328177 3.766467 4.284926 3.897158 2.263100 17 C 2.790768 2.719159 3.897163 4.284926 2.263100 18 H 2.350436 4.367405 3.936941 3.936931 1.098667 19 H 4.335828 4.480003 5.091229 4.447349 3.209003 20 H 3.526164 2.630922 4.447350 5.091230 3.209004 21 H 3.809170 5.194400 5.474633 5.474620 1.098001 22 O 2.507479 3.185565 4.072425 4.672033 1.424435 23 O 3.423716 4.623107 4.672029 4.072403 1.424434 16 17 18 19 20 16 C 0.000000 17 C 1.389219 0.000000 18 H 2.942365 2.942362 0.000000 19 H 1.077271 2.212787 3.937478 0.000000 20 H 2.212787 1.077271 3.937475 2.689218 0.000000 21 H 3.065418 3.065419 1.800062 3.850487 3.850490 22 O 2.264862 1.392897 2.073836 3.241703 2.081971 23 O 1.392899 2.264863 2.073834 2.081975 3.241708 21 22 23 21 H 0.000000 22 O 2.072090 0.000000 23 O 2.072091 2.295850 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 -2.109637 -0.703898 -0.726669 2 6 0 -2.109652 0.703857 -0.726687 3 6 0 -1.194056 1.364529 0.078215 4 6 0 -0.792321 0.779113 1.416680 5 6 0 -0.792323 -0.779064 1.416709 6 6 0 -1.194034 -1.364528 0.078259 7 1 0 -2.649296 -1.244426 -1.501905 8 1 0 -2.649327 1.244354 -1.501934 9 1 0 -1.088682 2.444701 -0.012340 10 1 0 0.181082 1.183565 1.715220 11 1 0 0.181072 -1.183506 1.715289 12 1 0 -1.088639 -2.444700 -0.012266 13 1 0 -1.507541 -1.141873 2.167965 14 1 0 -1.507524 1.141951 2.167936 15 6 0 2.404164 0.000009 0.418616 16 6 0 0.758508 0.694596 -0.970984 17 6 0 0.758509 -0.694623 -0.970962 18 1 0 2.200150 0.000021 1.498175 19 1 0 0.506234 1.344583 -1.792194 20 1 0 0.506233 -1.344635 -1.792152 21 1 0 3.487552 0.000009 0.240074 22 8 0 1.815863 -1.147925 -0.185671 23 8 0 1.815855 1.147925 -0.185696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100720 1.0127378 0.9486756 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 650.5328850055 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:\Transition structures stuff\Exercise 2\exercise2_ts_exo_tsb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000329 -0.000038 -0.000081 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.89D-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 0.000000144 -0.000001043 0.000002524 2 6 0.000000457 0.000001235 0.000001695 3 6 -0.000000412 -0.000002221 0.000000374 4 6 -0.000000062 0.000000396 0.000001033 5 6 0.000000313 0.000000058 0.000001241 6 6 -0.000000460 0.000001347 -0.000000589 7 1 0.000000680 0.000000175 -0.000000500 8 1 0.000000839 -0.000000191 -0.000000638 9 1 0.000000289 -0.000000176 -0.000001821 10 1 0.000000702 0.000001030 0.000000065 11 1 0.000000907 -0.000001010 -0.000000456 12 1 0.000000140 0.000000106 -0.000001445 13 1 -0.000000227 -0.000000416 0.000000569 14 1 0.000000142 0.000000403 0.000000700 15 6 0.000002740 -0.000000491 0.000000191 16 6 -0.000002204 0.000001724 -0.000001032 17 6 -0.000002678 -0.000000792 -0.000001519 18 1 -0.000001767 -0.000000047 -0.000001377 19 1 -0.000001152 0.000000357 0.000000683 20 1 -0.000000940 -0.000000122 0.000000271 21 1 -0.000000387 0.000000108 -0.000000206 22 8 0.000002044 -0.000002953 0.000001038 23 8 0.000000894 0.000002521 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002953 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002822 RMS 0.000000587 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 --- -0.03858 0.00091 0.00106 0.00219 0.00481 Eigenvalues --- 0.00516 0.01369 0.01409 0.01473 0.01492 Eigenvalues --- 0.01786 0.01988 0.02301 0.02350 0.02528 Eigenvalues --- 0.02898 0.03114 0.03309 0.03337 0.03731 Eigenvalues --- 0.04110 0.04285 0.04725 0.04989 0.05274 Eigenvalues --- 0.05289 0.05448 0.05453 0.06142 0.06463 Eigenvalues --- 0.08225 0.08330 0.08879 0.09350 0.11189 Eigenvalues --- 0.11771 0.12157 0.12719 0.15485 0.16205 Eigenvalues --- 0.16908 0.18910 0.23050 0.23914 0.25532 Eigenvalues --- 0.26021 0.27571 0.28226 0.29804 0.30384 Eigenvalues --- 0.30980 0.32068 0.33295 0.33996 0.35163 Eigenvalues --- 0.35185 0.36042 0.36145 0.38808 0.38925 Eigenvalues --- 0.40747 0.40982 0.43198 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 -0.56540 -0.56476 0.17135 -0.17088 -0.15009 D95 R23 D85 D87 D5 1 0.14966 0.13091 0.11638 -0.11577 0.10653 RFO step: Lambda0=1.184239512D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006150 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62030 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37590 0.00000 0.00000 -0.00002 -0.00002 4.37589 R9 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R10 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R11 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R14 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37587 0.00000 0.00000 0.00001 0.00001 4.37588 R17 4.44167 0.00000 0.00000 -0.00048 -0.00048 4.44119 R18 4.44168 0.00000 0.00000 -0.00049 -0.00049 4.44120 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69179 0.00000 0.00000 0.00000 0.00000 2.69180 R22 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R23 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A3 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A8 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A9 1.72736 0.00000 0.00000 -0.00001 -0.00001 1.72735 A10 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A11 1.63575 0.00000 0.00000 0.00003 0.00003 1.63578 A12 1.73928 0.00000 0.00000 -0.00003 -0.00003 1.73924 A13 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A14 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A15 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A16 1.94892 0.00000 0.00000 0.00001 0.00001 1.94892 A17 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A18 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A19 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A20 1.94892 0.00000 0.00000 0.00001 0.00001 1.94892 A21 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A22 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A23 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A26 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A27 1.72736 0.00000 0.00000 -0.00001 -0.00001 1.72735 A28 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A29 1.63576 0.00000 0.00000 0.00002 0.00002 1.63578 A30 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A31 2.15578 0.00000 0.00000 -0.00009 -0.00009 2.15569 A32 2.15577 0.00000 0.00000 -0.00008 -0.00008 2.15569 A33 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A34 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A35 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A36 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A37 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A38 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A39 1.86430 0.00000 0.00000 0.00000 0.00000 1.86430 A40 1.54417 0.00000 0.00000 -0.00003 -0.00003 1.54414 A41 1.86552 0.00000 0.00000 0.00004 0.00004 1.86556 A42 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A43 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A46 1.54417 0.00000 0.00000 -0.00002 -0.00002 1.54414 A47 1.86552 0.00000 0.00000 0.00004 0.00004 1.86556 A48 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A49 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A50 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A51 1.05538 0.00000 0.00000 0.00014 0.00014 1.05552 A52 1.82374 0.00000 0.00000 0.00021 0.00021 1.82395 A53 1.82376 0.00000 0.00000 0.00019 0.00019 1.82395 A54 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A55 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.90008 0.00000 0.00000 -0.00005 -0.00005 2.90003 D3 -2.90007 0.00000 0.00000 0.00004 0.00004 -2.90003 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.60092 0.00000 0.00000 0.00001 0.00001 0.60093 D6 -2.99633 0.00000 0.00000 0.00003 0.00003 -2.99630 D7 -1.13882 0.00000 0.00000 0.00000 0.00000 -1.13882 D8 -2.78345 0.00000 0.00000 -0.00004 -0.00004 -2.78349 D9 -0.09752 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D10 1.75999 0.00000 0.00000 -0.00005 -0.00005 1.75994 D11 -0.60092 0.00000 0.00000 -0.00001 -0.00001 -0.60093 D12 2.99633 0.00000 0.00000 -0.00003 -0.00003 2.99630 D13 1.13880 0.00000 0.00000 0.00002 0.00002 1.13882 D14 2.78345 0.00000 0.00000 0.00004 0.00004 2.78349 D15 0.09752 0.00000 0.00000 0.00002 0.00002 0.09754 D16 -1.76001 0.00000 0.00000 0.00007 0.00007 -1.75994 D17 0.56919 0.00000 0.00000 0.00002 0.00002 0.56921 D18 2.75001 0.00000 0.00000 0.00003 0.00003 2.75004 D19 -1.53600 0.00000 0.00000 0.00003 0.00003 -1.53597 D20 -3.01205 0.00000 0.00000 0.00004 0.00004 -3.01201 D21 -0.83123 0.00000 0.00000 0.00005 0.00005 -0.83118 D22 1.16595 0.00000 0.00000 0.00004 0.00004 1.16600 D23 -1.22221 0.00000 0.00000 0.00002 0.00002 -1.22219 D24 0.95861 0.00000 0.00000 0.00003 0.00003 0.95864 D25 2.95579 0.00000 0.00000 0.00002 0.00002 2.95581 D26 -0.98650 0.00000 0.00000 -0.00001 -0.00001 -0.98651 D27 1.25624 0.00000 0.00000 -0.00002 -0.00002 1.25622 D28 -3.02076 0.00000 0.00000 -0.00003 -0.00003 -3.02079 D29 1.13275 0.00000 0.00000 -0.00001 -0.00001 1.13274 D30 -2.90770 0.00000 0.00000 -0.00001 -0.00001 -2.90771 D31 -0.90151 0.00000 0.00000 -0.00003 -0.00003 -0.90154 D32 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D33 -0.87103 0.00000 0.00000 0.00000 0.00000 -0.87103 D34 1.13516 0.00000 0.00000 -0.00002 -0.00002 1.13514 D35 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D36 2.16001 0.00000 0.00000 -0.00002 -0.00002 2.15999 D37 -2.08917 0.00000 0.00000 -0.00001 -0.00001 -2.08918 D38 -2.15997 0.00000 0.00000 -0.00002 -0.00002 -2.15999 D39 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D40 2.03403 0.00000 0.00000 -0.00002 -0.00002 2.03401 D41 2.08921 0.00000 0.00000 -0.00002 -0.00002 2.08918 D42 -2.03399 0.00000 0.00000 -0.00002 -0.00002 -2.03401 D43 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D44 -1.77127 0.00000 0.00000 0.00002 0.00002 -1.77125 D45 0.42029 0.00000 0.00000 0.00002 0.00002 0.42031 D46 2.49221 0.00000 0.00000 0.00002 0.00002 2.49223 D47 -0.56922 0.00000 0.00000 0.00000 0.00000 -0.56922 D48 3.01202 0.00000 0.00000 -0.00001 -0.00001 3.01201 D49 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D50 -2.75004 0.00000 0.00000 0.00000 0.00000 -2.75004 D51 0.83120 0.00000 0.00000 -0.00002 -0.00002 0.83118 D52 -0.95863 0.00000 0.00000 -0.00001 -0.00001 -0.95864 D53 1.53597 0.00000 0.00000 0.00000 0.00000 1.53597 D54 -1.16598 0.00000 0.00000 -0.00002 -0.00002 -1.16600 D55 -2.95581 0.00000 0.00000 -0.00001 -0.00001 -2.95581 D56 -0.42032 0.00000 0.00000 0.00002 0.00002 -0.42031 D57 1.77123 0.00000 0.00000 0.00002 0.00002 1.77125 D58 -2.49224 0.00000 0.00000 0.00001 0.00001 -2.49223 D59 0.98651 0.00000 0.00000 0.00000 0.00000 0.98651 D60 -1.25623 0.00000 0.00000 0.00000 0.00000 -1.25622 D61 3.02078 0.00000 0.00000 0.00002 0.00002 3.02079 D62 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D63 2.90771 0.00000 0.00000 0.00000 0.00000 2.90771 D64 0.90152 0.00000 0.00000 0.00001 0.00001 0.90154 D65 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D66 0.87103 0.00000 0.00000 -0.00001 -0.00001 0.87102 D67 -1.13515 0.00000 0.00000 0.00000 0.00000 -1.13514 D68 -0.45439 0.00000 0.00000 -0.00003 -0.00003 -0.45442 D69 1.26765 0.00000 0.00000 0.00011 0.00011 1.26776 D70 0.45441 0.00000 0.00000 0.00001 0.00001 0.45442 D71 -1.26760 0.00000 0.00000 -0.00016 -0.00016 -1.26776 D72 2.59463 0.00000 0.00000 -0.00010 -0.00010 2.59453 D73 -2.59464 0.00000 0.00000 0.00011 0.00011 -2.59453 D74 -1.57636 0.00000 0.00000 -0.00009 -0.00009 -1.57645 D75 -0.48245 0.00000 0.00000 0.00012 0.00012 -0.48233 D76 0.48243 0.00000 0.00000 -0.00010 -0.00010 0.48233 D77 1.57635 0.00000 0.00000 0.00010 0.00010 1.57645 D78 1.92751 0.00000 0.00000 -0.00027 -0.00027 1.92724 D79 -2.24062 0.00000 0.00000 -0.00026 -0.00026 -2.24087 D80 -0.15809 0.00000 0.00000 -0.00026 -0.00026 -0.15835 D81 -1.92752 0.00000 0.00000 0.00028 0.00028 -1.92724 D82 2.24061 0.00000 0.00000 0.00027 0.00027 2.24088 D83 0.15808 0.00000 0.00000 0.00027 0.00027 0.15835 D84 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D85 1.76582 0.00000 0.00000 -0.00003 -0.00003 1.76579 D86 -2.00971 0.00000 0.00000 -0.00004 -0.00004 -2.00975 D87 -1.76583 0.00000 0.00000 0.00004 0.00004 -1.76579 D88 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D89 2.50765 0.00000 0.00000 -0.00001 -0.00001 2.50765 D90 2.00969 0.00000 0.00000 0.00005 0.00005 2.00975 D91 -2.50767 0.00000 0.00000 0.00002 0.00002 -2.50764 D92 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D93 1.91018 0.00000 0.00000 -0.00015 -0.00015 1.91003 D94 -0.09873 0.00000 0.00000 -0.00017 -0.00017 -0.09890 D95 -2.69561 0.00000 0.00000 -0.00016 -0.00016 -2.69577 D96 -1.91017 0.00000 0.00000 0.00014 0.00014 -1.91003 D97 0.09874 0.00000 0.00000 0.00016 0.00016 0.09890 D98 2.69562 0.00000 0.00000 0.00015 0.00015 2.69577 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-1.018577D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3156 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3156 -DE/DX = 0.0 ! ! R17 R(10,18) 2.3504 -DE/DX = 0.0 ! ! R18 R(11,18) 2.3504 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4539 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7792 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.286 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.454 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7792 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2859 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2509 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2222 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.9704 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5326 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.7213 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.6533 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7306 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.492 -DE/DX = 0.0 ! ! A15 A(3,4,14) 107.6855 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.6647 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.2793 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6693 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7305 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.6646 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.2793 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4923 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.6855 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6691 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2507 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2221 -DE/DX = 0.0 ! ! A27 A(1,6,17) 98.9704 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5328 -DE/DX = 0.0 ! ! A29 A(5,6,17) 93.7223 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.6524 -DE/DX = 0.0 ! ! A31 A(4,10,18) 123.5172 -DE/DX = 0.0 ! ! A32 A(5,11,18) 123.5166 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0598 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8871 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.887 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7872 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7874 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3909 -DE/DX = 0.0 ! ! A39 A(3,16,17) 106.8162 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.4744 -DE/DX = 0.0 ! ! A41 A(3,16,23) 106.8865 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1121 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9927 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.2783 -DE/DX = 0.0 ! ! A45 A(6,17,16) 106.8164 -DE/DX = 0.0 ! ! A46 A(6,17,20) 88.4743 -DE/DX = 0.0 ! ! A47 A(6,17,22) 106.8866 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1121 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9927 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2781 -DE/DX = 0.0 ! ! A51 A(10,18,11) 60.4689 -DE/DX = 0.0 ! ! A52 A(10,18,15) 104.4926 -DE/DX = 0.0 ! ! A53 A(11,18,15) 104.4937 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8832 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8832 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.1623 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -166.1616 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.4303 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.6773 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -65.2497 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -159.4801 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.5877 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 100.8399 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.4303 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.6772 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 65.2486 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 159.4801 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.5876 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -100.841 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.6122 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 157.5639 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -88.0061 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.5775 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.6259 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.8041 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -70.0273 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 54.9243 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 169.3543 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -56.5222 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 71.9771 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -173.0769 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 64.902 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) -166.5987 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -51.6527 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) -178.4055 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -49.9062 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 65.0398 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0011 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 123.7596 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -119.7004 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -123.7571 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0014 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.5414 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 119.7026 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5389 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0011 -DE/DX = 0.0 ! ! D44 D(3,4,10,18) -101.486 -DE/DX = 0.0 ! ! D45 D(5,4,10,18) 24.0808 -DE/DX = 0.0 ! ! D46 D(14,4,10,18) 142.793 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.6139 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.5761 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 70.0263 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -157.5656 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.6244 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) -54.9254 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 88.0045 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -66.8056 -DE/DX = 0.0 ! ! D55 D(13,5,6,17) -169.3553 -DE/DX = 0.0 ! ! D56 D(4,5,11,18) -24.0828 -DE/DX = 0.0 ! ! D57 D(6,5,11,18) 101.4841 -DE/DX = 0.0 ! ! D58 D(13,5,11,18) -142.7949 -DE/DX = 0.0 ! ! D59 D(1,6,17,16) 56.5229 -DE/DX = 0.0 ! ! D60 D(1,6,17,20) -71.9764 -DE/DX = 0.0 ! ! D61 D(1,6,17,22) 173.0778 -DE/DX = 0.0 ! ! D62 D(5,6,17,16) -64.9014 -DE/DX = 0.0 ! ! D63 D(5,6,17,20) 166.5993 -DE/DX = 0.0 ! ! D64 D(5,6,17,22) 51.6535 -DE/DX = 0.0 ! ! D65 D(12,6,17,16) 178.4059 -DE/DX = 0.0 ! ! D66 D(12,6,17,20) 49.9066 -DE/DX = 0.0 ! ! D67 D(12,6,17,22) -65.0393 -DE/DX = 0.0 ! ! D68 D(4,10,18,11) -26.0347 -DE/DX = 0.0 ! ! D69 D(4,10,18,15) 72.631 -DE/DX = 0.0 ! ! D70 D(5,11,18,10) 26.0356 -DE/DX = 0.0 ! ! D71 D(5,11,18,15) -72.6283 -DE/DX = 0.0 ! ! D72 D(21,15,18,10) 148.6615 -DE/DX = 0.0 ! ! D73 D(21,15,18,11) -148.6619 -DE/DX = 0.0 ! ! D74 D(22,15,18,10) -90.3187 -DE/DX = 0.0 ! ! D75 D(22,15,18,11) -27.6421 -DE/DX = 0.0 ! ! D76 D(23,15,18,10) 27.6414 -DE/DX = 0.0 ! ! D77 D(23,15,18,11) 90.318 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 110.4384 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -128.378 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) -9.0579 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -110.4387 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 128.3775 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) 9.0576 -DE/DX = 0.0 ! ! D84 D(3,16,17,6) -0.0003 -DE/DX = 0.0 ! ! D85 D(3,16,17,20) 101.1741 -DE/DX = 0.0 ! ! D86 D(3,16,17,22) -115.1478 -DE/DX = 0.0 ! ! D87 D(19,16,17,6) -101.1746 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) -0.0002 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) 143.6779 -DE/DX = 0.0 ! ! D90 D(23,16,17,6) 115.147 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) -143.6786 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) -0.0005 -DE/DX = 0.0 ! ! D93 D(3,16,23,15) 109.4451 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) -5.6568 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) -154.4469 -DE/DX = 0.0 ! ! D96 D(6,17,22,15) -109.4445 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) 5.6576 -DE/DX = 0.0 ! ! D98 D(20,17,22,15) 154.4475 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118596 -0.702924 -0.657628 2 6 0 -2.118250 0.704830 -0.656671 3 6 0 -1.175829 1.364725 0.117314 4 6 0 -0.729279 0.778277 1.441044 5 6 0 -0.729680 -0.779900 1.439994 6 6 0 -1.176505 -1.364332 0.115466 7 1 0 -2.684263 -1.242783 -1.414574 8 1 0 -2.683656 1.245996 -1.412879 9 1 0 -1.073296 2.444935 0.024000 10 1 0 0.253754 1.182293 1.706826 11 1 0 0.253139 -1.184778 1.705256 12 1 0 -1.074504 -2.444465 0.020686 13 1 0 -1.419216 -1.143068 2.214721 14 1 0 -1.418613 1.140756 2.216272 15 6 0 2.431483 -0.000872 0.335078 16 6 0 0.740023 0.695072 -0.997681 17 6 0 0.739668 -0.694146 -0.998622 18 1 0 2.264038 -0.001569 1.420909 19 1 0 0.460330 1.345693 -1.809455 20 1 0 0.459641 -1.343525 -1.811275 21 1 0 3.508224 -0.001000 0.120055 22 8 0 1.822818 -1.148245 -0.249795 23 8 0 1.823399 1.147604 -0.248230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400941 1.386604 0.000000 4 C 2.920374 2.516951 1.515120 0.000000 5 C 2.516949 2.920369 2.558896 1.558177 0.000000 6 C 1.386604 2.400940 2.729057 2.558894 1.515120 7 H 1.088299 2.165176 3.379520 4.007643 3.490447 8 H 2.165176 1.088299 2.151541 3.490448 4.007638 9 H 3.386190 2.140842 1.089070 2.214522 3.538739 10 H 3.843531 3.382379 2.145586 1.095546 2.211004 11 H 3.382385 3.843540 3.326180 2.211004 1.095546 12 H 2.140842 3.386189 3.811762 3.538737 2.214524 13 H 2.988853 3.485436 3.278319 2.183153 1.098886 14 H 3.485460 2.988867 2.124790 1.098887 2.183152 15 C 4.709731 4.709740 3.863286 3.438117 3.438121 16 C 3.200271 2.878560 2.315629 2.848359 3.205905 17 C 2.878547 3.200276 3.025457 3.205902 2.848365 18 H 4.900989 4.900998 3.924131 3.093301 3.093300 19 H 3.489183 2.896324 2.527809 3.507545 4.061181 20 H 2.896304 3.489182 3.705244 4.061176 3.507550 21 H 5.723513 5.723523 4.879095 4.506519 4.506524 22 O 3.987404 4.373952 3.929590 3.617129 3.083231 23 O 4.373944 3.987414 3.029213 3.083215 3.617124 6 7 8 9 10 6 C 0.000000 7 H 2.151542 0.000000 8 H 3.379520 2.488780 0.000000 9 H 3.811762 4.273638 2.468873 0.000000 10 H 3.326164 4.925046 4.285440 2.487414 0.000000 11 H 2.145589 4.285444 4.925057 4.214364 2.367072 12 H 1.089070 2.468873 4.273638 4.889401 4.214346 13 H 2.124790 3.844745 4.523927 4.218137 2.909310 14 H 3.278333 4.523955 3.844756 2.574138 1.748734 15 C 3.863267 5.547475 5.547493 4.285115 2.832681 16 C 3.025446 3.956617 3.492490 2.719187 2.790735 17 C 2.315613 3.492467 3.956629 3.766487 3.328151 18 H 3.924110 5.836631 5.836647 4.367440 2.350430 19 H 3.705238 4.092018 3.170467 2.630950 3.526132 20 H 2.527793 3.170434 4.092023 4.480017 4.335802 21 H 4.879076 6.499540 6.499559 5.194434 3.809148 22 O 3.029200 4.656117 5.233877 4.623136 3.423703 23 O 3.929570 5.233864 4.656139 3.185595 2.507436 11 12 13 14 15 11 H 0.000000 12 H 2.487412 0.000000 13 H 1.748732 2.574149 0.000000 14 H 2.909295 4.218153 2.283824 0.000000 15 C 2.832703 4.285083 4.434585 4.434574 0.000000 16 C 3.328177 3.766467 4.284926 3.897158 2.263100 17 C 2.790768 2.719159 3.897163 4.284926 2.263100 18 H 2.350436 4.367405 3.936941 3.936931 1.098667 19 H 4.335828 4.480003 5.091229 4.447349 3.209003 20 H 3.526164 2.630922 4.447350 5.091230 3.209004 21 H 3.809170 5.194400 5.474633 5.474620 1.098001 22 O 2.507479 3.185565 4.072425 4.672033 1.424435 23 O 3.423716 4.623107 4.672029 4.072403 1.424434 16 17 18 19 20 16 C 0.000000 17 C 1.389219 0.000000 18 H 2.942365 2.942362 0.000000 19 H 1.077271 2.212787 3.937478 0.000000 20 H 2.212787 1.077271 3.937475 2.689218 0.000000 21 H 3.065418 3.065419 1.800062 3.850487 3.850490 22 O 2.264862 1.392897 2.073836 3.241703 2.081971 23 O 1.392899 2.264863 2.073834 2.081975 3.241708 21 22 23 21 H 0.000000 22 O 2.072090 0.000000 23 O 2.072091 2.295850 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 -2.109637 -0.703898 -0.726669 2 6 0 -2.109652 0.703857 -0.726687 3 6 0 -1.194056 1.364529 0.078215 4 6 0 -0.792321 0.779113 1.416680 5 6 0 -0.792323 -0.779064 1.416709 6 6 0 -1.194034 -1.364528 0.078259 7 1 0 -2.649296 -1.244426 -1.501905 8 1 0 -2.649327 1.244354 -1.501934 9 1 0 -1.088682 2.444701 -0.012340 10 1 0 0.181082 1.183565 1.715220 11 1 0 0.181072 -1.183506 1.715289 12 1 0 -1.088639 -2.444700 -0.012266 13 1 0 -1.507541 -1.141873 2.167965 14 1 0 -1.507524 1.141951 2.167936 15 6 0 2.404164 0.000009 0.418616 16 6 0 0.758508 0.694596 -0.970984 17 6 0 0.758509 -0.694623 -0.970962 18 1 0 2.200150 0.000021 1.498175 19 1 0 0.506234 1.344583 -1.792194 20 1 0 0.506233 -1.344635 -1.792152 21 1 0 3.487552 0.000009 0.240074 22 8 0 1.815863 -1.147925 -0.185671 23 8 0 1.815855 1.147925 -0.185696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100720 1.0127378 0.9486756 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906233 0.509927 -0.043943 -0.031231 -0.023519 0.553419 2 C 0.509927 4.906229 0.553421 -0.023519 -0.031230 -0.043944 3 C -0.043943 0.553421 4.999265 0.374477 -0.033024 -0.022710 4 C -0.031231 -0.023519 0.374477 5.060586 0.333678 -0.033023 5 C -0.023519 -0.031230 -0.033024 0.333678 5.060583 0.374477 6 C 0.553419 -0.043944 -0.022710 -0.033023 0.374477 4.999269 7 H 0.367131 -0.051751 0.006077 -0.000156 0.005698 -0.052127 8 H -0.051751 0.367130 -0.052127 0.005698 -0.000156 0.006077 9 H 0.007379 -0.042416 0.361913 -0.051200 0.005215 0.000137 10 H 0.001074 0.003493 -0.033816 0.352746 -0.027674 0.001388 11 H 0.003493 0.001074 0.001389 -0.027675 0.352747 -0.033815 12 H -0.042416 0.007379 0.000137 0.005215 -0.051200 0.361913 13 H -0.005863 0.001688 0.002384 -0.034061 0.375820 -0.039435 14 H 0.001688 -0.005863 -0.039434 0.375820 -0.034061 0.002384 15 C -0.000126 -0.000126 0.000261 -0.000447 -0.000447 0.000261 16 C -0.022835 -0.016894 0.109656 -0.004120 -0.014421 -0.006324 17 C -0.016896 -0.022834 -0.006324 -0.014420 -0.004120 0.109657 18 H -0.000062 -0.000062 0.000714 0.000522 0.000522 0.000714 19 H 0.002106 -0.004214 -0.018627 0.000461 0.000286 0.001041 20 H -0.004214 0.002106 0.001041 0.000286 0.000461 -0.018627 21 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 22 O 0.000580 0.000474 -0.000388 0.000320 -0.004498 -0.010797 23 O 0.000474 0.000580 -0.010796 -0.004499 0.000320 -0.000388 7 8 9 10 11 12 1 C 0.367131 -0.051751 0.007379 0.001074 0.003493 -0.042416 2 C -0.051751 0.367130 -0.042416 0.003493 0.001074 0.007379 3 C 0.006077 -0.052127 0.361913 -0.033816 0.001389 0.000137 4 C -0.000156 0.005698 -0.051200 0.352746 -0.027675 0.005215 5 C 0.005698 -0.000156 0.005215 -0.027674 0.352747 -0.051200 6 C -0.052127 0.006077 0.000137 0.001388 -0.033815 0.361913 7 H 0.624219 -0.007408 -0.000145 0.000017 -0.000199 -0.007995 8 H -0.007408 0.624220 -0.007995 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007995 0.613634 -0.000666 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000666 0.605942 -0.012411 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012411 0.605943 -0.000666 12 H -0.007995 -0.000145 -0.000004 -0.000156 -0.000666 0.613634 13 H -0.000050 -0.000001 -0.000112 0.004405 -0.042569 -0.000656 14 H -0.000001 -0.000050 -0.000656 -0.042569 0.004405 -0.000112 15 C 0.000000 0.000000 -0.000038 -0.000292 -0.000292 -0.000038 16 C -0.000074 0.000631 -0.008902 -0.010509 0.000553 0.001100 17 C 0.000631 -0.000074 0.001099 0.000553 -0.010508 -0.008902 18 H 0.000000 0.000000 0.000009 -0.001803 -0.001803 0.000009 19 H 0.000020 0.000298 -0.000380 0.000522 -0.000050 -0.000034 20 H 0.000298 0.000020 -0.000034 -0.000050 0.000522 -0.000380 21 H 0.000000 0.000000 0.000000 0.000259 0.000259 0.000000 22 O -0.000014 0.000001 -0.000011 0.000124 0.013080 0.000523 23 O 0.000001 -0.000014 0.000523 0.013081 0.000124 -0.000011 13 14 15 16 17 18 1 C -0.005863 0.001688 -0.000126 -0.022835 -0.016896 -0.000062 2 C 0.001688 -0.005863 -0.000126 -0.016894 -0.022834 -0.000062 3 C 0.002384 -0.039434 0.000261 0.109656 -0.006324 0.000714 4 C -0.034061 0.375820 -0.000447 -0.004120 -0.014420 0.000522 5 C 0.375820 -0.034061 -0.000447 -0.014421 -0.004120 0.000522 6 C -0.039435 0.002384 0.000261 -0.006324 0.109657 0.000714 7 H -0.000050 -0.000001 0.000000 -0.000074 0.000631 0.000000 8 H -0.000001 -0.000050 0.000000 0.000631 -0.000074 0.000000 9 H -0.000112 -0.000656 -0.000038 -0.008902 0.001099 0.000009 10 H 0.004405 -0.042569 -0.000292 -0.010509 0.000553 -0.001803 11 H -0.042569 0.004405 -0.000292 0.000553 -0.010508 -0.001803 12 H -0.000656 -0.000112 -0.000038 0.001100 -0.008902 0.000009 13 H 0.602095 -0.012447 -0.000014 0.000341 0.002064 0.000088 14 H -0.012447 0.602096 -0.000014 0.002064 0.000341 0.000088 15 C -0.000014 -0.000014 4.669058 -0.058175 -0.058175 0.360626 16 C 0.000341 0.002064 -0.058175 4.923717 0.490225 0.004887 17 C 0.002064 0.000341 -0.058175 0.490225 4.923716 0.004887 18 H 0.000088 0.000088 0.360626 0.004887 0.004887 0.665517 19 H 0.000003 -0.000059 0.005649 0.381029 -0.042179 -0.000394 20 H -0.000059 0.000003 0.005649 -0.042178 0.381030 -0.000394 21 H -0.000002 -0.000002 0.366220 0.003982 0.003982 -0.072755 22 O 0.000029 -0.000028 0.255654 -0.039175 0.230646 -0.050937 23 O -0.000028 0.000029 0.255654 0.230646 -0.039175 -0.050938 19 20 21 22 23 1 C 0.002106 -0.004214 0.000006 0.000580 0.000474 2 C -0.004214 0.002106 0.000006 0.000474 0.000580 3 C -0.018627 0.001041 -0.000074 -0.000388 -0.010796 4 C 0.000461 0.000286 0.000065 0.000320 -0.004499 5 C 0.000286 0.000461 0.000065 -0.004498 0.000320 6 C 0.001041 -0.018627 -0.000074 -0.010797 -0.000388 7 H 0.000020 0.000298 0.000000 -0.000014 0.000001 8 H 0.000298 0.000020 0.000000 0.000001 -0.000014 9 H -0.000380 -0.000034 0.000000 -0.000011 0.000523 10 H 0.000522 -0.000050 0.000259 0.000124 0.013081 11 H -0.000050 0.000522 0.000259 0.013080 0.000124 12 H -0.000034 -0.000380 0.000000 0.000523 -0.000011 13 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 14 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 15 C 0.005649 0.005649 0.366220 0.255654 0.255654 16 C 0.381029 -0.042178 0.003982 -0.039175 0.230646 17 C -0.042179 0.381030 0.003982 0.230646 -0.039175 18 H -0.000394 -0.000394 -0.072755 -0.050937 -0.050938 19 H 0.540699 -0.000191 0.000081 0.002500 -0.036732 20 H -0.000191 0.540699 0.000081 -0.036733 0.002500 21 H 0.000081 0.000081 0.618321 -0.035476 -0.035475 22 O 0.002500 -0.036733 -0.035476 8.190567 -0.042485 23 O -0.036732 0.002500 -0.035475 -0.042485 8.190566 Mulliken charges: 1 1 C -0.110654 2 C -0.110654 3 C -0.149470 4 C -0.285525 5 C -0.285524 6 C -0.149472 7 H 0.115827 8 H 0.115827 9 H 0.122804 10 H 0.146540 11 H 0.146539 12 H 0.122804 13 H 0.146378 14 H 0.146377 15 C 0.199154 16 C 0.074774 17 C 0.074775 18 H 0.140561 19 H 0.168163 20 H 0.168164 21 H 0.150528 22 O -0.473958 23 O -0.473958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C 0.005172 3 C -0.026666 4 C 0.007392 5 C 0.007393 6 C -0.026667 15 C 0.490243 16 C 0.242938 17 C 0.242938 22 O -0.473958 23 O -0.473958 Electronic spatial extent (au): = 1462.8821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= 2.5920 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5920 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3333 YYY= -0.0002 ZZZ= -4.5892 XYY= -4.5858 XXY= 0.0002 XXZ= 2.3227 XZZ= 4.2931 YZZ= 0.0000 YYZ= -4.6297 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3579 YYYY= -454.0213 ZZZZ= -400.8058 XXXY= 0.0003 XXXZ= 25.2432 YYYX= -0.0002 YYYZ= 0.0003 ZZZX= -1.4207 ZZZY= -0.0003 XXYY= -270.3081 XXZZ= -230.4604 YYZZ= -137.0168 XXYZ= 0.0003 YYXZ= 2.4751 ZZXY= 0.0000 N-N= 6.505328850055D+02 E-N=-2.466034326271D+03 KE= 4.958567205602D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RB3LYP|6-31G(d)|C9H12O2|EJR15|12-De c-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine||exercise2_ts_exo_tsb3lyp||0,1|C,-2.118596 3495,-0.7029239037,-0.6576277269|C,-2.1182499904,0.7048304762,-0.65667 09353|C,-1.1758291027,1.3647248711,0.117313635|C,-0.7292787049,0.77827 72277,1.4410439548|C,-0.7296796086,-0.7798996756,1.4399944137|C,-1.176 5052162,-1.3643317811,0.1154663803|H,-2.6842631083,-1.2427834942,-1.41 45738334|H,-2.6836559262,1.2459963165,-1.4128788596|H,-1.073295527,2.4 449349876,0.0240000881|H,0.2537535443,1.1822931065,1.7068263972|H,0.25 31386935,-1.1847778391,1.7052557948|H,-1.0745041636,-2.4444646438,0.02 06863819|H,-1.419215559,-1.1430678657,2.2147205366|H,-1.4186134149,1.1 407557304,2.2162722611|C,2.4314830516,-0.0008720939,0.3350776565|C,0.7 400228308,0.6950720575,-0.9976811454|C,0.7396682929,-0.6941463658,-0.9 986217647|H,2.2640375597,-0.0015694467,1.4209094799|H,0.4603302706,1.3 456930187,-1.8094551169|H,0.4596405862,-1.3435247035,-1.8112746427|H,3 .5082244013,-0.0009999315,0.1200550991|O,1.822818248,-1.1482452684,-0. 249795293|O,1.8233991925,1.147604221,-0.2482297612||Version=EM64W-G09R evD.01|State=1-A|HF=-500.488669|RMSD=8.909e-009|RMSF=1.152e-006|Dipole =0.1111986,0.0000404,-0.1023675|Quadrupole=-1.0471431,-1.327268,2.3744 111,-0.0014741,2.0471964,-0.0030302|PG=C01 [X(C9H12O2)]||@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 22 minutes 2.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 15:30:45 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=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:\Transition structures stuff\Exercise 2\exercise2_ts_exo_tsb3lyp.chk" ------------------------ exercise2_ts_exo_tsb3lyp ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1185963495,-0.7029239037,-0.6576277269 C,0,-2.1182499904,0.7048304762,-0.6566709353 C,0,-1.1758291027,1.3647248711,0.117313635 C,0,-0.7292787049,0.7782772277,1.4410439548 C,0,-0.7296796086,-0.7798996756,1.4399944137 C,0,-1.1765052162,-1.3643317811,0.1154663803 H,0,-2.6842631083,-1.2427834942,-1.4145738334 H,0,-2.6836559262,1.2459963165,-1.4128788596 H,0,-1.073295527,2.4449349876,0.0240000881 H,0,0.2537535443,1.1822931065,1.7068263972 H,0,0.2531386935,-1.1847778391,1.7052557948 H,0,-1.0745041636,-2.4444646438,0.0206863819 H,0,-1.419215559,-1.1430678657,2.2147205366 H,0,-1.4186134149,1.1407557304,2.2162722611 C,0,2.4314830516,-0.0008720939,0.3350776565 C,0,0.7400228308,0.6950720575,-0.9976811454 C,0,0.7396682929,-0.6941463658,-0.9986217647 H,0,2.2640375597,-0.0015694467,1.4209094799 H,0,0.4603302706,1.3456930187,-1.8094551169 H,0,0.4596405862,-1.3435247035,-1.8112746427 H,0,3.5082244013,-0.0009999315,0.1200550991 O,0,1.822818248,-1.1482452684,-0.249795293 O,0,1.8233991925,1.147604221,-0.2482297612 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.3156 calculate D2E/DX2 analytically ! ! R17 R(10,18) 2.3504 calculate D2E/DX2 analytically ! ! R18 R(11,18) 2.3504 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.098 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4244 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4539 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7792 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.286 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.454 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7792 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2859 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2509 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2222 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 98.9704 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5326 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 93.7213 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.6533 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7306 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.492 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.6855 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.6647 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.2793 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6693 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7305 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.6646 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2793 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.4923 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6855 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6691 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2507 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2221 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 98.9704 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5328 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 93.7223 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.6524 calculate D2E/DX2 analytically ! ! A31 A(4,10,18) 123.5172 calculate D2E/DX2 analytically ! ! A32 A(5,11,18) 123.5166 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0598 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8871 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.887 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.7872 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.7874 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3909 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 106.8162 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 88.4744 calculate D2E/DX2 analytically ! ! A41 A(3,16,23) 106.8865 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1121 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.9927 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 114.2783 calculate D2E/DX2 analytically ! ! A45 A(6,17,16) 106.8164 calculate D2E/DX2 analytically ! ! A46 A(6,17,20) 88.4743 calculate D2E/DX2 analytically ! ! A47 A(6,17,22) 106.8866 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1121 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.9927 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 114.2781 calculate D2E/DX2 analytically ! ! A51 A(10,18,11) 60.4689 calculate D2E/DX2 analytically ! ! A52 A(10,18,15) 104.4926 calculate D2E/DX2 analytically ! ! A53 A(11,18,15) 104.4937 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 106.8832 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 106.8832 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 166.1623 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -166.1616 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.4303 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.6773 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -65.2497 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -159.4801 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.5877 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 100.8399 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -34.4303 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.6772 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 65.2486 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 159.4801 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.5876 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -100.841 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.6122 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.5639 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -88.0061 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.5775 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.6259 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.8041 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -70.0273 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 54.9243 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 169.3543 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -56.5222 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 71.9771 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -173.0769 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 64.902 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -166.5987 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -51.6527 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -178.4055 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -49.9062 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) 65.0398 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0011 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 123.7596 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.7004 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.7571 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0014 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.5414 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 119.7026 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.5389 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0011 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,18) -101.486 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,18) 24.0808 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,18) 142.793 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -32.6139 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 172.5761 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) 70.0263 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -157.5656 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 47.6244 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) -54.9254 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 88.0045 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -66.8056 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,17) -169.3553 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,18) -24.0828 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,18) 101.4841 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,18) -142.7949 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) 56.5229 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,20) -71.9764 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,22) 173.0778 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) -64.9014 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,20) 166.5993 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,22) 51.6535 calculate D2E/DX2 analytically ! ! D65 D(12,6,17,16) 178.4059 calculate D2E/DX2 analytically ! ! D66 D(12,6,17,20) 49.9066 calculate D2E/DX2 analytically ! ! D67 D(12,6,17,22) -65.0393 calculate D2E/DX2 analytically ! ! D68 D(4,10,18,11) -26.0347 calculate D2E/DX2 analytically ! ! D69 D(4,10,18,15) 72.631 calculate D2E/DX2 analytically ! ! D70 D(5,11,18,10) 26.0356 calculate D2E/DX2 analytically ! ! D71 D(5,11,18,15) -72.6283 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,10) 148.6615 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,11) -148.6619 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,10) -90.3187 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,11) -27.6421 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,10) 27.6414 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,11) 90.318 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 110.4384 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -128.378 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -9.0579 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -110.4387 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 128.3775 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 9.0576 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,6) -0.0003 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) 101.1741 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,22) -115.1478 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,6) -101.1746 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.0002 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 143.6779 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,6) 115.147 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -143.6786 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) -0.0005 calculate D2E/DX2 analytically ! ! D93 D(3,16,23,15) 109.4451 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -5.6568 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -154.4469 calculate D2E/DX2 analytically ! ! D96 D(6,17,22,15) -109.4445 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 5.6576 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 154.4475 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 -2.118596 -0.702924 -0.657628 2 6 0 -2.118250 0.704830 -0.656671 3 6 0 -1.175829 1.364725 0.117314 4 6 0 -0.729279 0.778277 1.441044 5 6 0 -0.729680 -0.779900 1.439994 6 6 0 -1.176505 -1.364332 0.115466 7 1 0 -2.684263 -1.242783 -1.414574 8 1 0 -2.683656 1.245996 -1.412879 9 1 0 -1.073296 2.444935 0.024000 10 1 0 0.253754 1.182293 1.706826 11 1 0 0.253139 -1.184778 1.705256 12 1 0 -1.074504 -2.444465 0.020686 13 1 0 -1.419216 -1.143068 2.214721 14 1 0 -1.418613 1.140756 2.216272 15 6 0 2.431483 -0.000872 0.335078 16 6 0 0.740023 0.695072 -0.997681 17 6 0 0.739668 -0.694146 -0.998622 18 1 0 2.264038 -0.001569 1.420909 19 1 0 0.460330 1.345693 -1.809455 20 1 0 0.459641 -1.343525 -1.811275 21 1 0 3.508224 -0.001000 0.120055 22 8 0 1.822818 -1.148245 -0.249795 23 8 0 1.823399 1.147604 -0.248230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400941 1.386604 0.000000 4 C 2.920374 2.516951 1.515120 0.000000 5 C 2.516949 2.920369 2.558896 1.558177 0.000000 6 C 1.386604 2.400940 2.729057 2.558894 1.515120 7 H 1.088299 2.165176 3.379520 4.007643 3.490447 8 H 2.165176 1.088299 2.151541 3.490448 4.007638 9 H 3.386190 2.140842 1.089070 2.214522 3.538739 10 H 3.843531 3.382379 2.145586 1.095546 2.211004 11 H 3.382385 3.843540 3.326180 2.211004 1.095546 12 H 2.140842 3.386189 3.811762 3.538737 2.214524 13 H 2.988853 3.485436 3.278319 2.183153 1.098886 14 H 3.485460 2.988867 2.124790 1.098887 2.183152 15 C 4.709731 4.709740 3.863286 3.438117 3.438121 16 C 3.200271 2.878560 2.315629 2.848359 3.205905 17 C 2.878547 3.200276 3.025457 3.205902 2.848365 18 H 4.900989 4.900998 3.924131 3.093301 3.093300 19 H 3.489183 2.896324 2.527809 3.507545 4.061181 20 H 2.896304 3.489182 3.705244 4.061176 3.507550 21 H 5.723513 5.723523 4.879095 4.506519 4.506524 22 O 3.987404 4.373952 3.929590 3.617129 3.083231 23 O 4.373944 3.987414 3.029213 3.083215 3.617124 6 7 8 9 10 6 C 0.000000 7 H 2.151542 0.000000 8 H 3.379520 2.488780 0.000000 9 H 3.811762 4.273638 2.468873 0.000000 10 H 3.326164 4.925046 4.285440 2.487414 0.000000 11 H 2.145589 4.285444 4.925057 4.214364 2.367072 12 H 1.089070 2.468873 4.273638 4.889401 4.214346 13 H 2.124790 3.844745 4.523927 4.218137 2.909310 14 H 3.278333 4.523955 3.844756 2.574138 1.748734 15 C 3.863267 5.547475 5.547493 4.285115 2.832681 16 C 3.025446 3.956617 3.492490 2.719187 2.790735 17 C 2.315613 3.492467 3.956629 3.766487 3.328151 18 H 3.924110 5.836631 5.836647 4.367440 2.350430 19 H 3.705238 4.092018 3.170467 2.630950 3.526132 20 H 2.527793 3.170434 4.092023 4.480017 4.335802 21 H 4.879076 6.499540 6.499559 5.194434 3.809148 22 O 3.029200 4.656117 5.233877 4.623136 3.423703 23 O 3.929570 5.233864 4.656139 3.185595 2.507436 11 12 13 14 15 11 H 0.000000 12 H 2.487412 0.000000 13 H 1.748732 2.574149 0.000000 14 H 2.909295 4.218153 2.283824 0.000000 15 C 2.832703 4.285083 4.434585 4.434574 0.000000 16 C 3.328177 3.766467 4.284926 3.897158 2.263100 17 C 2.790768 2.719159 3.897163 4.284926 2.263100 18 H 2.350436 4.367405 3.936941 3.936931 1.098667 19 H 4.335828 4.480003 5.091229 4.447349 3.209003 20 H 3.526164 2.630922 4.447350 5.091230 3.209004 21 H 3.809170 5.194400 5.474633 5.474620 1.098001 22 O 2.507479 3.185565 4.072425 4.672033 1.424435 23 O 3.423716 4.623107 4.672029 4.072403 1.424434 16 17 18 19 20 16 C 0.000000 17 C 1.389219 0.000000 18 H 2.942365 2.942362 0.000000 19 H 1.077271 2.212787 3.937478 0.000000 20 H 2.212787 1.077271 3.937475 2.689218 0.000000 21 H 3.065418 3.065419 1.800062 3.850487 3.850490 22 O 2.264862 1.392897 2.073836 3.241703 2.081971 23 O 1.392899 2.264863 2.073834 2.081975 3.241708 21 22 23 21 H 0.000000 22 O 2.072090 0.000000 23 O 2.072091 2.295850 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 -2.109637 -0.703898 -0.726669 2 6 0 -2.109652 0.703857 -0.726687 3 6 0 -1.194056 1.364529 0.078215 4 6 0 -0.792321 0.779113 1.416680 5 6 0 -0.792323 -0.779064 1.416709 6 6 0 -1.194034 -1.364528 0.078259 7 1 0 -2.649296 -1.244426 -1.501905 8 1 0 -2.649327 1.244354 -1.501934 9 1 0 -1.088682 2.444701 -0.012340 10 1 0 0.181082 1.183565 1.715220 11 1 0 0.181072 -1.183506 1.715289 12 1 0 -1.088639 -2.444700 -0.012266 13 1 0 -1.507541 -1.141873 2.167965 14 1 0 -1.507524 1.141951 2.167936 15 6 0 2.404164 0.000009 0.418616 16 6 0 0.758508 0.694596 -0.970984 17 6 0 0.758509 -0.694623 -0.970962 18 1 0 2.200150 0.000021 1.498175 19 1 0 0.506234 1.344583 -1.792194 20 1 0 0.506233 -1.344635 -1.792152 21 1 0 3.487552 0.000009 0.240074 22 8 0 1.815863 -1.147925 -0.185671 23 8 0 1.815855 1.147925 -0.185696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100720 1.0127378 0.9486756 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 650.5328850055 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:\Transition structures stuff\Exercise 2\exercise2_ts_exo_tsb3lyp.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) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.98D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.88D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.72D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906231 0.509927 -0.043943 -0.031231 -0.023519 0.553419 2 C 0.509927 4.906227 0.553421 -0.023519 -0.031230 -0.043944 3 C -0.043943 0.553421 4.999266 0.374477 -0.033024 -0.022710 4 C -0.031231 -0.023519 0.374477 5.060586 0.333678 -0.033023 5 C -0.023519 -0.031230 -0.033024 0.333678 5.060582 0.374477 6 C 0.553419 -0.043944 -0.022710 -0.033023 0.374477 4.999269 7 H 0.367131 -0.051751 0.006077 -0.000156 0.005698 -0.052127 8 H -0.051751 0.367130 -0.052127 0.005698 -0.000156 0.006077 9 H 0.007379 -0.042416 0.361913 -0.051200 0.005215 0.000137 10 H 0.001074 0.003493 -0.033816 0.352746 -0.027674 0.001388 11 H 0.003493 0.001074 0.001389 -0.027675 0.352747 -0.033815 12 H -0.042416 0.007379 0.000137 0.005215 -0.051200 0.361913 13 H -0.005863 0.001688 0.002384 -0.034061 0.375820 -0.039435 14 H 0.001688 -0.005863 -0.039434 0.375820 -0.034061 0.002384 15 C -0.000126 -0.000126 0.000261 -0.000447 -0.000447 0.000261 16 C -0.022835 -0.016894 0.109656 -0.004120 -0.014421 -0.006324 17 C -0.016895 -0.022834 -0.006324 -0.014420 -0.004120 0.109657 18 H -0.000062 -0.000062 0.000714 0.000522 0.000522 0.000714 19 H 0.002106 -0.004214 -0.018627 0.000461 0.000286 0.001041 20 H -0.004214 0.002106 0.001041 0.000286 0.000461 -0.018627 21 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 22 O 0.000580 0.000474 -0.000388 0.000320 -0.004498 -0.010797 23 O 0.000474 0.000580 -0.010796 -0.004499 0.000320 -0.000388 7 8 9 10 11 12 1 C 0.367131 -0.051751 0.007379 0.001074 0.003493 -0.042416 2 C -0.051751 0.367130 -0.042416 0.003493 0.001074 0.007379 3 C 0.006077 -0.052127 0.361913 -0.033816 0.001389 0.000137 4 C -0.000156 0.005698 -0.051200 0.352746 -0.027675 0.005215 5 C 0.005698 -0.000156 0.005215 -0.027674 0.352747 -0.051200 6 C -0.052127 0.006077 0.000137 0.001388 -0.033815 0.361913 7 H 0.624220 -0.007408 -0.000145 0.000017 -0.000199 -0.007995 8 H -0.007408 0.624220 -0.007995 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007995 0.613634 -0.000666 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000666 0.605943 -0.012411 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012411 0.605943 -0.000666 12 H -0.007995 -0.000145 -0.000004 -0.000156 -0.000666 0.613634 13 H -0.000050 -0.000001 -0.000112 0.004405 -0.042569 -0.000656 14 H -0.000001 -0.000050 -0.000656 -0.042569 0.004405 -0.000112 15 C 0.000000 0.000000 -0.000038 -0.000292 -0.000292 -0.000038 16 C -0.000074 0.000631 -0.008902 -0.010509 0.000553 0.001100 17 C 0.000631 -0.000074 0.001099 0.000553 -0.010508 -0.008902 18 H 0.000000 0.000000 0.000009 -0.001803 -0.001803 0.000009 19 H 0.000020 0.000298 -0.000380 0.000522 -0.000050 -0.000034 20 H 0.000298 0.000020 -0.000034 -0.000050 0.000522 -0.000380 21 H 0.000000 0.000000 0.000000 0.000259 0.000259 0.000000 22 O -0.000014 0.000001 -0.000011 0.000124 0.013080 0.000523 23 O 0.000001 -0.000014 0.000523 0.013081 0.000124 -0.000011 13 14 15 16 17 18 1 C -0.005863 0.001688 -0.000126 -0.022835 -0.016895 -0.000062 2 C 0.001688 -0.005863 -0.000126 -0.016894 -0.022834 -0.000062 3 C 0.002384 -0.039434 0.000261 0.109656 -0.006324 0.000714 4 C -0.034061 0.375820 -0.000447 -0.004120 -0.014420 0.000522 5 C 0.375820 -0.034061 -0.000447 -0.014421 -0.004120 0.000522 6 C -0.039435 0.002384 0.000261 -0.006324 0.109657 0.000714 7 H -0.000050 -0.000001 0.000000 -0.000074 0.000631 0.000000 8 H -0.000001 -0.000050 0.000000 0.000631 -0.000074 0.000000 9 H -0.000112 -0.000656 -0.000038 -0.008902 0.001099 0.000009 10 H 0.004405 -0.042569 -0.000292 -0.010509 0.000553 -0.001803 11 H -0.042569 0.004405 -0.000292 0.000553 -0.010508 -0.001803 12 H -0.000656 -0.000112 -0.000038 0.001100 -0.008902 0.000009 13 H 0.602095 -0.012447 -0.000014 0.000341 0.002064 0.000088 14 H -0.012447 0.602096 -0.000014 0.002064 0.000341 0.000088 15 C -0.000014 -0.000014 4.669058 -0.058175 -0.058175 0.360626 16 C 0.000341 0.002064 -0.058175 4.923721 0.490225 0.004887 17 C 0.002064 0.000341 -0.058175 0.490225 4.923715 0.004887 18 H 0.000088 0.000088 0.360626 0.004887 0.004887 0.665517 19 H 0.000003 -0.000059 0.005649 0.381029 -0.042179 -0.000394 20 H -0.000059 0.000003 0.005649 -0.042178 0.381030 -0.000394 21 H -0.000002 -0.000002 0.366220 0.003982 0.003982 -0.072755 22 O 0.000029 -0.000028 0.255654 -0.039175 0.230646 -0.050937 23 O -0.000028 0.000029 0.255654 0.230645 -0.039175 -0.050938 19 20 21 22 23 1 C 0.002106 -0.004214 0.000006 0.000580 0.000474 2 C -0.004214 0.002106 0.000006 0.000474 0.000580 3 C -0.018627 0.001041 -0.000074 -0.000388 -0.010796 4 C 0.000461 0.000286 0.000065 0.000320 -0.004499 5 C 0.000286 0.000461 0.000065 -0.004498 0.000320 6 C 0.001041 -0.018627 -0.000074 -0.010797 -0.000388 7 H 0.000020 0.000298 0.000000 -0.000014 0.000001 8 H 0.000298 0.000020 0.000000 0.000001 -0.000014 9 H -0.000380 -0.000034 0.000000 -0.000011 0.000523 10 H 0.000522 -0.000050 0.000259 0.000124 0.013081 11 H -0.000050 0.000522 0.000259 0.013080 0.000124 12 H -0.000034 -0.000380 0.000000 0.000523 -0.000011 13 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 14 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 15 C 0.005649 0.005649 0.366220 0.255654 0.255654 16 C 0.381029 -0.042178 0.003982 -0.039175 0.230645 17 C -0.042179 0.381030 0.003982 0.230646 -0.039175 18 H -0.000394 -0.000394 -0.072755 -0.050937 -0.050938 19 H 0.540698 -0.000191 0.000081 0.002500 -0.036732 20 H -0.000191 0.540699 0.000081 -0.036733 0.002500 21 H 0.000081 0.000081 0.618321 -0.035476 -0.035475 22 O 0.002500 -0.036733 -0.035476 8.190566 -0.042484 23 O -0.036732 0.002500 -0.035475 -0.042484 8.190567 Mulliken charges: 1 1 C -0.110652 2 C -0.110653 3 C -0.149471 4 C -0.285525 5 C -0.285523 6 C -0.149472 7 H 0.115826 8 H 0.115826 9 H 0.122804 10 H 0.146540 11 H 0.146538 12 H 0.122804 13 H 0.146378 14 H 0.146377 15 C 0.199154 16 C 0.074772 17 C 0.074775 18 H 0.140561 19 H 0.168164 20 H 0.168164 21 H 0.150528 22 O -0.473958 23 O -0.473958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C 0.005174 3 C -0.026667 4 C 0.007392 5 C 0.007393 6 C -0.026667 15 C 0.490243 16 C 0.242935 17 C 0.242939 22 O -0.473958 23 O -0.473958 APT charges: 1 1 C -0.099190 2 C -0.099185 3 C 0.123512 4 C 0.068940 5 C 0.068942 6 C 0.123514 7 H 0.001911 8 H 0.001911 9 H -0.027091 10 H -0.021292 11 H -0.021294 12 H -0.027091 13 H -0.041895 14 H -0.041894 15 C 0.788456 16 C 0.345733 17 C 0.345740 18 H -0.070692 19 H 0.008165 20 H 0.008165 21 H -0.078369 22 O -0.678497 23 O -0.678498 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097279 2 C -0.097274 3 C 0.096421 4 C 0.005753 5 C 0.005754 6 C 0.096423 15 C 0.639396 16 C 0.353898 17 C 0.353904 22 O -0.678497 23 O -0.678498 Electronic spatial extent (au): = 1462.8821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0612 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= 2.5920 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5920 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3332 YYY= -0.0002 ZZZ= -4.5892 XYY= -4.5858 XXY= 0.0002 XXZ= 2.3227 XZZ= 4.2931 YZZ= 0.0000 YYZ= -4.6297 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3577 YYYY= -454.0214 ZZZZ= -400.8058 XXXY= 0.0003 XXXZ= 25.2432 YYYX= -0.0002 YYYZ= 0.0003 ZZZX= -1.4208 ZZZY= -0.0003 XXYY= -270.3081 XXZZ= -230.4604 YYZZ= -137.0168 XXYZ= 0.0003 YYXZ= 2.4751 ZZXY= 0.0000 N-N= 6.505328850055D+02 E-N=-2.466034325367D+03 KE= 4.958567187530D+02 Exact polarizability: 121.188 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.011 0.000 180.117 8.212 -0.001 127.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8191 -6.6023 -0.0010 -0.0008 0.0005 1.2850 Low frequencies --- 12.4797 98.5185 123.2338 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6091458 5.1133871 9.0141291 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 -- -528.8191 98.5137 123.2302 Red. masses -- 6.9480 4.2689 2.4720 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4124 0.0098 10.1002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 2 6 0.01 -0.06 -0.03 0.08 0.09 0.02 0.02 0.00 0.02 3 6 0.33 -0.08 -0.14 0.19 -0.06 0.01 0.01 0.00 0.03 4 6 0.00 0.00 0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 5 6 0.00 0.00 0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 6 6 0.33 0.08 -0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 7 1 -0.16 -0.01 0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 8 1 -0.16 0.01 0.14 0.14 0.17 0.03 0.03 0.00 0.01 9 1 0.16 -0.06 -0.05 0.31 -0.06 0.07 0.02 0.00 0.03 10 1 -0.03 -0.01 0.14 0.09 -0.24 0.08 -0.04 0.01 0.08 11 1 -0.03 0.01 0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 12 1 0.16 0.06 -0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 13 1 -0.11 -0.02 -0.10 -0.07 -0.10 0.02 -0.06 0.01 0.02 14 1 -0.11 0.02 -0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 15 6 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.18 0.00 0.15 16 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 17 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 -0.01 0.00 0.30 0.00 -0.67 0.00 0.06 19 1 0.23 -0.15 -0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 20 1 0.23 0.15 -0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 21 1 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.11 0.00 0.63 22 8 -0.03 0.02 -0.03 0.03 0.08 0.15 0.09 0.01 -0.13 23 8 -0.03 -0.02 -0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.1334 173.0476 200.0794 Red. masses -- 4.5137 4.0377 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4446 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 3 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 5 6 0.03 0.01 0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 6 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 7 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 8 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 9 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 10 1 -0.10 0.05 0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 11 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 12 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 1 0.20 0.04 0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 14 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 15 6 0.00 -0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 16 6 -0.06 0.07 0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 17 6 0.06 0.07 -0.09 0.02 0.00 -0.09 0.01 0.02 0.00 18 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 19 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 0.03 0.01 20 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 21 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 22 8 0.08 0.02 -0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 23 8 -0.08 0.02 0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 7 8 9 A A A Frequencies -- 244.2527 278.3660 369.6546 Red. masses -- 6.9582 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2555 0.6298 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 5 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 6 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 7 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 8 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 9 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 10 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 11 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 14 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 15 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 16 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 17 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 18 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 19 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 20 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 21 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 22 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 23 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8314 539.4779 592.9184 Red. masses -- 4.7173 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5675 0.8390 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.06 0.16 2 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.06 -0.16 3 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.10 0.03 -0.01 4 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 5 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 6 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.10 0.03 0.01 7 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 8 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 9 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 10 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 11 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 12 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 13 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 14 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 17 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 18 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 19 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 20 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 21 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 23 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 13 14 15 A A A Frequencies -- 595.6404 707.3927 745.7560 Red. masses -- 5.4318 1.2350 5.6447 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8943 31.6005 1.8727 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 2 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 3 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 4 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 5 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 6 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 7 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 8 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 9 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 10 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 11 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 12 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 13 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 14 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 15 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 16 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 17 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 18 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 19 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 20 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 21 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 22 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.8932 811.9927 834.9183 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7264 0.0033 19.2702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 -0.06 -0.01 0.00 2 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 0.06 -0.01 0.00 3 6 -0.02 0.05 0.00 0.02 0.06 -0.01 0.02 0.02 -0.01 4 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 0.02 -0.01 -0.06 5 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 -0.02 -0.01 0.06 6 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 -0.02 0.02 0.01 7 1 0.22 0.09 -0.21 0.15 0.00 -0.17 0.14 0.04 -0.18 8 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 -0.14 0.04 0.18 9 1 0.06 0.03 -0.08 -0.47 0.14 0.25 -0.17 0.05 0.10 10 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 -0.03 0.01 0.05 11 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 0.01 -0.05 12 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 0.17 0.05 -0.10 13 1 0.15 -0.12 0.15 0.06 -0.03 0.11 0.07 0.02 0.15 14 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 -0.07 0.02 -0.15 15 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 16 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 0.08 -0.06 0.05 17 6 -0.01 -0.02 0.00 0.08 0.07 0.02 -0.08 -0.06 -0.05 18 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.06 0.00 19 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 -0.36 0.21 0.42 20 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 0.36 0.21 -0.42 21 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.08 0.00 22 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 0.01 0.01 23 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 840.1777 855.6446 875.8237 Red. masses -- 2.2463 1.4311 3.2618 Frc consts -- 0.9342 0.6173 1.4741 IR Inten -- 0.0201 0.2016 20.3575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 2 6 -0.05 0.01 -0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 3 6 -0.03 0.08 -0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 4 6 0.11 0.14 0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 5 6 0.11 -0.14 0.10 0.05 0.06 -0.08 0.02 0.01 0.01 6 6 -0.03 -0.08 -0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 7 1 -0.03 0.02 -0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 8 1 -0.03 -0.02 -0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 9 1 -0.01 0.07 -0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 10 1 -0.08 0.41 0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 11 1 -0.08 -0.41 0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 12 1 -0.01 -0.07 -0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 13 1 -0.21 0.15 -0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 14 1 -0.21 -0.15 -0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 15 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 17 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 19 1 0.04 -0.04 -0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 20 1 0.04 0.04 -0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 21 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8031 948.6860 961.8723 Red. masses -- 2.2214 3.1666 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6111 48.4168 1.5863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 2 6 0.04 0.04 0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 3 6 -0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 4 6 -0.05 0.04 -0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 5 6 0.05 0.04 0.14 0.01 0.01 0.04 0.00 0.04 -0.02 6 6 0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 7 1 -0.22 0.24 -0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 8 1 0.22 0.24 0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 9 1 -0.05 -0.11 0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 10 1 -0.09 0.24 -0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 11 1 0.09 0.24 0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 12 1 0.05 -0.11 -0.25 0.06 -0.02 -0.08 0.50 0.07 -0.15 13 1 0.05 0.20 0.21 0.00 0.05 0.05 -0.02 0.15 0.02 14 1 -0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 15 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 16 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 17 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 18 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 19 1 0.01 -0.10 -0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 20 1 -0.01 -0.10 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 21 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 8 -0.01 0.04 -0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 23 8 0.01 0.04 0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 962.4946 1007.0714 1012.0955 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0623 IR Inten -- 12.9729 19.6634 7.3890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 -0.01 -0.03 0.08 0.06 0.05 2 6 0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 3 6 -0.01 -0.10 0.02 -0.02 0.03 0.04 0.05 -0.09 -0.04 4 6 -0.02 0.04 0.06 0.01 -0.02 -0.01 0.02 0.03 0.08 5 6 0.02 0.04 -0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 6 6 0.01 -0.10 -0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 7 1 0.51 0.13 -0.33 -0.09 -0.01 0.04 -0.15 -0.02 0.27 8 1 -0.51 0.13 0.33 -0.09 0.01 0.04 0.15 -0.02 -0.27 9 1 0.13 -0.11 0.01 0.23 0.00 -0.02 -0.49 0.00 0.33 10 1 0.02 0.06 -0.09 -0.02 0.04 0.00 0.04 0.01 0.05 11 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 12 1 -0.13 -0.11 -0.01 0.23 0.00 -0.02 0.49 0.00 -0.33 13 1 -0.06 0.08 -0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 14 1 0.06 0.08 0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 15 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 16 6 0.01 0.01 -0.01 -0.21 0.06 -0.18 0.02 -0.02 -0.01 17 6 -0.01 0.01 0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 18 1 0.00 0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 19 1 0.07 0.04 -0.01 -0.15 0.24 -0.08 -0.08 0.01 0.05 20 1 -0.07 0.04 0.01 -0.15 -0.24 -0.08 0.08 0.01 -0.05 21 1 0.00 0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 22 8 0.00 -0.02 0.00 0.05 -0.16 0.02 0.01 0.01 0.00 23 8 0.00 -0.02 0.00 0.05 0.16 0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1022.2371 1053.6315 1071.1441 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1888 5.9470 96.9593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 -0.07 0.03 0.02 0.06 0.01 0.03 0.00 2 6 -0.11 0.11 -0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 3 6 0.05 0.13 -0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 4 6 0.03 -0.15 0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 5 6 0.03 0.15 0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 6 6 0.05 -0.13 -0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 7 1 0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 0.08 0.01 8 1 0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 9 1 0.15 0.17 0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 10 1 0.05 -0.32 0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 11 1 0.05 0.32 0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 12 1 0.15 -0.17 0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 13 1 0.03 0.17 0.06 0.25 -0.05 0.38 0.00 0.12 0.05 14 1 0.03 -0.17 0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 15 6 -0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 16 6 0.01 0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 17 6 0.01 -0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 18 1 -0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 19 1 -0.01 0.13 0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 20 1 -0.01 -0.13 0.09 0.06 0.00 0.03 0.29 -0.50 0.16 21 1 -0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 22 8 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 23 8 0.01 0.00 0.01 0.02 -0.01 0.01 0.08 0.00 0.06 31 32 33 A A A Frequencies -- 1095.3069 1111.4550 1158.1903 Red. masses -- 3.1550 1.7231 1.4830 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6400 0.6255 6.9894 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 0.00 0.00 0.00 3 6 -0.02 -0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.04 0.00 -0.01 0.02 -0.11 0.05 0.00 0.00 0.00 5 6 -0.04 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 6 6 0.02 -0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 7 1 -0.01 0.01 0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 8 1 0.01 0.01 -0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 9 1 0.04 -0.03 -0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 10 1 -0.01 0.05 0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 11 1 0.01 0.05 -0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 12 1 -0.04 -0.03 0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 13 1 0.05 -0.01 0.08 0.03 0.24 0.11 0.01 0.03 0.02 14 1 -0.05 -0.01 -0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 15 6 0.00 -0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 16 6 0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 0.01 17 6 -0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 0.01 18 1 0.00 0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 19 1 0.58 -0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 20 1 -0.58 -0.12 0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 21 1 0.00 0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 22 8 0.10 0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 23 8 -0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5449 1184.7839 1206.1972 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0103 0.0018 208.2588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 -0.01 0.00 2 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.01 0.00 3 6 0.02 0.00 0.01 0.04 0.04 0.05 0.01 0.01 0.00 4 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 5 6 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 6 6 0.02 0.00 0.01 -0.04 0.04 -0.05 0.01 -0.01 0.00 7 1 -0.17 0.38 -0.15 0.16 -0.36 0.15 0.10 -0.23 0.09 8 1 -0.17 -0.38 -0.15 -0.16 -0.36 -0.15 0.10 0.23 0.09 9 1 0.18 0.02 0.37 0.29 0.05 0.46 -0.10 0.00 -0.18 10 1 -0.06 0.28 -0.19 -0.01 0.06 -0.04 -0.02 0.01 -0.02 11 1 -0.06 -0.28 -0.19 0.01 0.06 0.04 -0.02 -0.01 -0.02 12 1 0.18 -0.02 0.37 -0.29 0.05 -0.46 -0.10 0.00 -0.18 13 1 0.02 0.03 0.05 0.01 0.10 0.05 0.07 0.27 0.20 14 1 0.02 -0.03 0.05 -0.01 0.10 -0.05 0.07 -0.27 0.20 15 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 16 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 17 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 18 1 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 0.03 19 1 0.00 0.03 0.05 0.00 0.00 0.01 0.31 0.31 0.18 20 1 0.00 -0.03 0.05 0.00 0.00 -0.01 0.31 -0.31 0.18 21 1 0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 0.09 22 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 23 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 37 38 39 A A A Frequencies -- 1208.1114 1236.3024 1298.8961 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.2982 3.1957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.01 -0.02 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.01 0.02 6 6 0.00 0.00 0.00 0.04 -0.01 -0.02 -0.02 0.00 0.01 7 1 0.00 0.01 0.00 0.05 -0.14 0.05 0.02 -0.02 0.00 8 1 0.00 0.01 0.00 0.05 0.14 0.05 -0.02 -0.02 0.00 9 1 -0.01 0.00 -0.01 -0.10 0.02 -0.03 0.01 0.01 0.04 10 1 0.00 0.01 0.00 -0.06 0.22 -0.21 -0.07 0.40 -0.14 11 1 0.00 0.01 0.00 -0.06 -0.22 -0.21 0.07 0.40 0.14 12 1 0.01 0.00 0.01 -0.10 -0.02 -0.03 -0.01 0.01 -0.04 13 1 0.00 -0.01 0.00 0.10 0.41 0.33 -0.04 -0.51 -0.21 14 1 0.00 -0.01 0.00 0.10 -0.41 0.33 0.04 -0.51 0.21 15 6 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 17 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.01 -0.01 0.01 18 1 0.00 0.70 0.00 -0.02 0.00 -0.02 0.00 -0.03 0.00 19 1 0.02 0.03 0.02 -0.21 -0.15 -0.07 0.03 0.05 0.02 20 1 -0.02 0.03 -0.02 -0.21 0.15 -0.07 -0.03 0.05 -0.02 21 1 0.00 -0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 22 8 0.02 -0.01 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 23 8 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2801 1318.7107 1371.3561 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 2 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 4 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 5 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 6 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 7 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 8 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 9 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 10 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 11 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 13 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 14 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 17 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 18 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 19 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 20 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 21 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 22 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4396 1453.8226 1464.5513 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7745 81.0533 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 2 6 0.01 0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 3 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 4 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 5 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 6 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 7 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 8 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 9 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 10 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 11 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 12 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 13 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 14 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 15 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 17 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 18 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 19 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 20 1 -0.01 0.00 0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 21 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 23 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.8120 1521.1435 1540.2813 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4762 1.5017 1.8110 IR Inten -- 17.0294 1.3326 6.2115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 0.02 -0.06 0.02 2 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 0.02 0.06 0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 5 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 6 6 0.09 0.00 0.12 -0.01 0.01 -0.01 -0.02 0.02 -0.02 7 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 -0.03 0.05 -0.02 8 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 -0.03 -0.05 -0.02 9 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 -0.02 0.03 10 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 0.23 -0.26 -0.34 11 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 12 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 13 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 14 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 15 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 17 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 18 1 0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 0.02 19 1 0.11 0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 -0.05 20 1 0.11 -0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 -0.05 21 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.08 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.5853 1583.0533 1601.7109 Red. masses -- 2.9912 1.0961 3.6475 Frc consts -- 4.2865 1.6183 5.5133 IR Inten -- 8.0784 7.1283 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 2 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 0.12 0.16 3 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 4 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 5 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 6 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 7 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 8 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 9 1 0.06 0.09 0.02 0.00 0.00 0.00 0.14 -0.10 0.25 10 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 11 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 13 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 14 1 -0.28 -0.08 -0.22 0.04 0.03 0.03 0.11 0.06 0.09 15 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 19 1 0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 20 1 0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 21 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4202 3020.9132 3036.3431 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8096 IR Inten -- 20.5765 106.7257 72.4716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 5 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 11 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 14 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 15 6 0.00 0.00 0.00 -0.03 0.00 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 19 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1835 3069.1173 3087.3872 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4673 7.6574 35.9245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 5 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.06 0.02 0.02 0.62 0.25 0.18 0.60 0.24 0.18 11 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 12 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 14 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 15 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4879 3159.2487 3171.8826 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9217 5.7965 49.5597 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 7 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 8 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 9 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 10 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 11 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 12 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 15 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8074 3290.9002 3307.6391 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7704 0.0858 1.5884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 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 -0.02 0.04 -0.05 0.02 -0.04 0.05 17 6 0.00 0.00 0.00 0.02 0.04 0.05 0.02 0.04 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.18 -0.43 0.53 -0.18 0.43 -0.53 20 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 -0.18 -0.43 -0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.855071782.041961902.37962 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00000 Z -0.01599 0.00000 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.4 (Joules/Mol) 121.69894 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.30 194.43 248.98 287.87 (Kelvin) 351.42 400.51 531.85 730.66 776.19 853.08 856.99 1017.78 1072.98 1126.41 1168.27 1201.26 1208.83 1231.08 1260.11 1330.58 1364.95 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.38 1704.29 1704.64 1735.45 1738.20 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.58 2216.12 2243.89 2277.66 2304.50 4341.39 4346.41 4368.62 4404.35 4415.77 4442.06 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159504 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.561 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429852D-73 -73.366681 -168.933026 Total V=0 0.690484D+16 15.839154 36.470999 Vib (Bot) 0.910129D-87 -87.040897 -200.419072 Vib (Bot) 1 0.208383D+01 0.318863 0.734210 Vib (Bot) 2 0.165708D+01 0.219344 0.505059 Vib (Bot) 3 0.150665D+01 0.178011 0.409886 Vib (Bot) 4 0.116340D+01 0.065730 0.151349 Vib (Bot) 5 0.996551D+00 -0.001500 -0.003455 Vib (Bot) 6 0.801211D+00 -0.096253 -0.221631 Vib (Bot) 7 0.691274D+00 -0.160350 -0.369219 Vib (Bot) 8 0.492627D+00 -0.307481 -0.708002 Vib (Bot) 9 0.321381D+00 -0.492980 -1.135128 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224764 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371717 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146197D+03 2.164938 4.984953 Vib (V=0) 1 0.264298D+01 0.422094 0.971907 Vib (V=0) 2 0.223087D+01 0.348475 0.802394 Vib (V=0) 3 0.208745D+01 0.319615 0.735941 Vib (V=0) 4 0.176630D+01 0.247063 0.568884 Vib (V=0) 5 0.161495D+01 0.208159 0.479304 Vib (V=0) 6 0.144443D+01 0.159695 0.367712 Vib (V=0) 7 0.135315D+01 0.131345 0.302433 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 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640673D+06 5.806637 13.370275 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000327 -0.000000836 0.000002601 2 6 0.000000483 0.000000950 0.000001693 3 6 -0.000000673 -0.000002300 0.000000273 4 6 -0.000000165 0.000000286 0.000001131 5 6 0.000000249 0.000000048 0.000001198 6 6 -0.000000690 0.000001452 -0.000000688 7 1 0.000000728 0.000000206 -0.000000445 8 1 0.000000883 -0.000000188 -0.000000594 9 1 0.000000327 -0.000000085 -0.000001815 10 1 0.000000793 0.000001076 0.000000073 11 1 0.000000951 -0.000001008 -0.000000440 12 1 0.000000156 0.000000130 -0.000001436 13 1 -0.000000188 -0.000000398 0.000000549 14 1 0.000000176 0.000000417 0.000000681 15 6 0.000002705 -0.000000609 0.000000125 16 6 -0.000002359 0.000001687 -0.000001050 17 6 -0.000002630 -0.000001116 -0.000001551 18 1 -0.000001788 -0.000000013 -0.000001340 19 1 -0.000001172 0.000000456 0.000000569 20 1 -0.000000932 -0.000000063 0.000000302 21 1 -0.000000368 0.000000132 -0.000000207 22 8 0.000002003 -0.000002897 0.000001025 23 8 0.000001185 0.000002673 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002897 RMS 0.000001168 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002776 RMS 0.000000600 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12617 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 -0.56538 -0.56537 -0.16959 0.16959 0.14495 D98 D85 D87 R23 D5 1 -0.14495 0.11838 -0.11838 0.11436 0.11054 Angle between quadratic step and forces= 76.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007011 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37590 0.00000 0.00000 0.00000 0.00000 4.37590 R9 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R10 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R11 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R14 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37587 0.00000 0.00000 0.00002 0.00002 4.37589 R17 4.44167 0.00000 0.00000 -0.00051 -0.00051 4.44116 R18 4.44168 0.00000 0.00000 -0.00053 -0.00053 4.44115 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R22 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A8 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A9 1.72736 0.00000 0.00000 -0.00002 -0.00002 1.72734 A10 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A11 1.63575 0.00000 0.00000 0.00004 0.00004 1.63578 A12 1.73928 0.00000 0.00000 -0.00004 -0.00004 1.73924 A13 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A14 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A15 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A16 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A17 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A18 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A19 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A20 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A21 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A22 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91100 A23 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A26 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A27 1.72736 0.00000 0.00000 -0.00002 -0.00002 1.72734 A28 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A29 1.63576 0.00000 0.00000 0.00002 0.00002 1.63579 A30 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73924 A31 2.15578 0.00000 0.00000 -0.00010 -0.00010 2.15568 A32 2.15577 0.00000 0.00000 -0.00009 -0.00009 2.15568 A33 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A34 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A35 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A36 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A37 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A38 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A39 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A40 1.54417 0.00000 0.00000 -0.00003 -0.00003 1.54413 A41 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A42 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A43 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A46 1.54417 0.00000 0.00000 -0.00003 -0.00003 1.54414 A47 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A48 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A49 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A50 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A51 1.05538 0.00000 0.00000 0.00015 0.00015 1.05553 A52 1.82374 0.00000 0.00000 0.00024 0.00024 1.82398 A53 1.82376 0.00000 0.00000 0.00023 0.00023 1.82399 A54 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A55 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.90008 0.00000 0.00000 -0.00006 -0.00006 2.90002 D3 -2.90007 0.00000 0.00000 0.00004 0.00004 -2.90002 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.60092 0.00000 0.00000 0.00000 0.00000 0.60093 D6 -2.99633 0.00000 0.00000 0.00004 0.00004 -2.99630 D7 -1.13882 0.00000 0.00000 -0.00001 -0.00001 -1.13883 D8 -2.78345 0.00000 0.00000 -0.00005 -0.00005 -2.78350 D9 -0.09752 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D10 1.75999 0.00000 0.00000 -0.00006 -0.00006 1.75993 D11 -0.60092 0.00000 0.00000 0.00000 0.00000 -0.60092 D12 2.99633 0.00000 0.00000 -0.00004 -0.00004 2.99630 D13 1.13880 0.00000 0.00000 0.00003 0.00003 1.13883 D14 2.78345 0.00000 0.00000 0.00005 0.00005 2.78350 D15 0.09752 0.00000 0.00000 0.00001 0.00001 0.09754 D16 -1.76001 0.00000 0.00000 0.00008 0.00008 -1.75993 D17 0.56919 0.00000 0.00000 0.00002 0.00002 0.56921 D18 2.75001 0.00000 0.00000 0.00002 0.00002 2.75003 D19 -1.53600 0.00000 0.00000 0.00002 0.00002 -1.53598 D20 -3.01205 0.00000 0.00000 0.00004 0.00004 -3.01200 D21 -0.83123 0.00000 0.00000 0.00005 0.00005 -0.83118 D22 1.16595 0.00000 0.00000 0.00005 0.00005 1.16600 D23 -1.22221 0.00000 0.00000 0.00002 0.00002 -1.22219 D24 0.95861 0.00000 0.00000 0.00003 0.00003 0.95864 D25 2.95579 0.00000 0.00000 0.00003 0.00003 2.95582 D26 -0.98650 0.00000 0.00000 -0.00002 -0.00002 -0.98652 D27 1.25624 0.00000 0.00000 -0.00002 -0.00002 1.25622 D28 -3.02076 0.00000 0.00000 -0.00004 -0.00004 -3.02080 D29 1.13275 0.00000 0.00000 -0.00001 -0.00001 1.13274 D30 -2.90770 0.00000 0.00000 -0.00001 -0.00001 -2.90771 D31 -0.90151 0.00000 0.00000 -0.00003 -0.00003 -0.90154 D32 -3.11376 0.00000 0.00000 0.00001 0.00001 -3.11376 D33 -0.87103 0.00000 0.00000 0.00000 0.00000 -0.87103 D34 1.13516 0.00000 0.00000 -0.00002 -0.00002 1.13514 D35 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D36 2.16001 0.00000 0.00000 -0.00002 -0.00002 2.15999 D37 -2.08917 0.00000 0.00000 -0.00002 -0.00002 -2.08918 D38 -2.15997 0.00000 0.00000 -0.00002 -0.00002 -2.15999 D39 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D40 2.03403 0.00000 0.00000 -0.00002 -0.00002 2.03401 D41 2.08921 0.00000 0.00000 -0.00002 -0.00002 2.08918 D42 -2.03399 0.00000 0.00000 -0.00002 -0.00002 -2.03401 D43 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D44 -1.77127 0.00000 0.00000 0.00002 0.00002 -1.77124 D45 0.42029 0.00000 0.00000 0.00002 0.00002 0.42031 D46 2.49221 0.00000 0.00000 0.00002 0.00002 2.49223 D47 -0.56922 0.00000 0.00000 0.00001 0.00001 -0.56921 D48 3.01202 0.00000 0.00000 -0.00002 -0.00002 3.01200 D49 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D50 -2.75004 0.00000 0.00000 0.00000 0.00000 -2.75004 D51 0.83120 0.00000 0.00000 -0.00003 -0.00003 0.83118 D52 -0.95863 0.00000 0.00000 -0.00001 -0.00001 -0.95864 D53 1.53597 0.00000 0.00000 0.00001 0.00001 1.53597 D54 -1.16598 0.00000 0.00000 -0.00002 -0.00002 -1.16600 D55 -2.95581 0.00000 0.00000 -0.00001 -0.00001 -2.95582 D56 -0.42032 0.00000 0.00000 0.00001 0.00001 -0.42032 D57 1.77123 0.00000 0.00000 0.00001 0.00001 1.77124 D58 -2.49224 0.00000 0.00000 0.00001 0.00001 -2.49224 D59 0.98651 0.00000 0.00000 0.00001 0.00001 0.98652 D60 -1.25623 0.00000 0.00000 0.00001 0.00001 -1.25621 D61 3.02078 0.00000 0.00000 0.00003 0.00003 3.02080 D62 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D63 2.90771 0.00000 0.00000 0.00001 0.00001 2.90771 D64 0.90152 0.00000 0.00000 0.00002 0.00002 0.90154 D65 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D66 0.87103 0.00000 0.00000 -0.00001 -0.00001 0.87103 D67 -1.13515 0.00000 0.00000 0.00001 0.00001 -1.13514 D68 -0.45439 0.00000 0.00000 -0.00004 -0.00004 -0.45443 D69 1.26765 0.00000 0.00000 0.00012 0.00012 1.26777 D70 0.45441 0.00000 0.00000 0.00002 0.00002 0.45443 D71 -1.26760 0.00000 0.00000 -0.00017 -0.00017 -1.26777 D72 2.59463 0.00000 0.00000 -0.00011 -0.00011 2.59452 D73 -2.59464 0.00000 0.00000 0.00012 0.00012 -2.59452 D74 -1.57636 0.00000 0.00000 -0.00010 -0.00010 -1.57646 D75 -0.48245 0.00000 0.00000 0.00013 0.00013 -0.48232 D76 0.48243 0.00000 0.00000 -0.00012 -0.00012 0.48232 D77 1.57635 0.00000 0.00000 0.00011 0.00011 1.57646 D78 1.92751 0.00000 0.00000 -0.00032 -0.00032 1.92720 D79 -2.24062 0.00000 0.00000 -0.00030 -0.00030 -2.24092 D80 -0.15809 0.00000 0.00000 -0.00030 -0.00030 -0.15839 D81 -1.92752 0.00000 0.00000 0.00032 0.00032 -1.92720 D82 2.24061 0.00000 0.00000 0.00031 0.00031 2.24092 D83 0.15808 0.00000 0.00000 0.00031 0.00031 0.15839 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 1.76582 0.00000 0.00000 -0.00004 -0.00004 1.76578 D86 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D87 -1.76583 0.00000 0.00000 0.00005 0.00005 -1.76578 D88 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D89 2.50765 0.00000 0.00000 -0.00001 -0.00001 2.50764 D90 2.00969 0.00000 0.00000 0.00006 0.00006 2.00976 D91 -2.50767 0.00000 0.00000 0.00002 0.00002 -2.50764 D92 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D93 1.91018 0.00000 0.00000 -0.00017 -0.00017 1.91000 D94 -0.09873 0.00000 0.00000 -0.00020 -0.00020 -0.09893 D95 -2.69561 0.00000 0.00000 -0.00019 -0.00019 -2.69580 D96 -1.91017 0.00000 0.00000 0.00016 0.00016 -1.91000 D97 0.09874 0.00000 0.00000 0.00018 0.00018 0.09893 D98 2.69562 0.00000 0.00000 0.00018 0.00018 2.69580 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.208303D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3156 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3156 -DE/DX = 0.0 ! ! R17 R(10,18) 2.3504 -DE/DX = 0.0 ! ! R18 R(11,18) 2.3504 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4539 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7792 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.286 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.454 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7792 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2859 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2509 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2222 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.9704 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5326 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.7213 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.6533 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7306 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.492 -DE/DX = 0.0 ! ! A15 A(3,4,14) 107.6855 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.6647 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.2793 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6693 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7305 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.6646 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.2793 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4923 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.6855 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6691 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2507 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2221 -DE/DX = 0.0 ! ! A27 A(1,6,17) 98.9704 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5328 -DE/DX = 0.0 ! ! A29 A(5,6,17) 93.7223 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.6524 -DE/DX = 0.0 ! ! A31 A(4,10,18) 123.5172 -DE/DX = 0.0 ! ! A32 A(5,11,18) 123.5166 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0598 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8871 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.887 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7872 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7874 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3909 -DE/DX = 0.0 ! ! A39 A(3,16,17) 106.8162 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.4744 -DE/DX = 0.0 ! ! A41 A(3,16,23) 106.8865 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1121 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9927 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.2783 -DE/DX = 0.0 ! ! A45 A(6,17,16) 106.8164 -DE/DX = 0.0 ! ! A46 A(6,17,20) 88.4743 -DE/DX = 0.0 ! ! A47 A(6,17,22) 106.8866 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1121 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9927 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2781 -DE/DX = 0.0 ! ! A51 A(10,18,11) 60.4689 -DE/DX = 0.0 ! ! A52 A(10,18,15) 104.4926 -DE/DX = 0.0 ! ! A53 A(11,18,15) 104.4937 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8832 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8832 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.1623 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -166.1616 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.4303 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.6773 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -65.2497 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -159.4801 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.5877 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 100.8399 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.4303 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.6772 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 65.2486 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 159.4801 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.5876 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -100.841 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.6122 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 157.5639 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -88.0061 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.5775 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.6259 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.8041 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -70.0273 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 54.9243 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 169.3543 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -56.5222 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 71.9771 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -173.0769 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 64.902 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) -166.5987 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -51.6527 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) -178.4055 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -49.9062 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 65.0398 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0011 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 123.7596 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -119.7004 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -123.7571 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0014 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.5414 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 119.7026 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5389 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0011 -DE/DX = 0.0 ! ! D44 D(3,4,10,18) -101.486 -DE/DX = 0.0 ! ! D45 D(5,4,10,18) 24.0808 -DE/DX = 0.0 ! ! D46 D(14,4,10,18) 142.793 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.6139 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.5761 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 70.0263 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -157.5656 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.6244 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) -54.9254 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 88.0045 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -66.8056 -DE/DX = 0.0 ! ! D55 D(13,5,6,17) -169.3553 -DE/DX = 0.0 ! ! D56 D(4,5,11,18) -24.0828 -DE/DX = 0.0 ! ! D57 D(6,5,11,18) 101.4841 -DE/DX = 0.0 ! ! D58 D(13,5,11,18) -142.7949 -DE/DX = 0.0 ! ! D59 D(1,6,17,16) 56.5229 -DE/DX = 0.0 ! ! D60 D(1,6,17,20) -71.9764 -DE/DX = 0.0 ! ! D61 D(1,6,17,22) 173.0778 -DE/DX = 0.0 ! ! D62 D(5,6,17,16) -64.9014 -DE/DX = 0.0 ! ! D63 D(5,6,17,20) 166.5993 -DE/DX = 0.0 ! ! D64 D(5,6,17,22) 51.6535 -DE/DX = 0.0 ! ! D65 D(12,6,17,16) 178.4059 -DE/DX = 0.0 ! ! D66 D(12,6,17,20) 49.9066 -DE/DX = 0.0 ! ! D67 D(12,6,17,22) -65.0393 -DE/DX = 0.0 ! ! D68 D(4,10,18,11) -26.0347 -DE/DX = 0.0 ! ! D69 D(4,10,18,15) 72.631 -DE/DX = 0.0 ! ! D70 D(5,11,18,10) 26.0356 -DE/DX = 0.0 ! ! D71 D(5,11,18,15) -72.6283 -DE/DX = 0.0 ! ! D72 D(21,15,18,10) 148.6615 -DE/DX = 0.0 ! ! D73 D(21,15,18,11) -148.6619 -DE/DX = 0.0 ! ! D74 D(22,15,18,10) -90.3187 -DE/DX = 0.0 ! ! D75 D(22,15,18,11) -27.6421 -DE/DX = 0.0 ! ! D76 D(23,15,18,10) 27.6414 -DE/DX = 0.0 ! ! D77 D(23,15,18,11) 90.318 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 110.4384 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -128.378 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) -9.0579 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -110.4387 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 128.3775 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) 9.0576 -DE/DX = 0.0 ! ! D84 D(3,16,17,6) -0.0003 -DE/DX = 0.0 ! ! D85 D(3,16,17,20) 101.1741 -DE/DX = 0.0 ! ! D86 D(3,16,17,22) -115.1478 -DE/DX = 0.0 ! ! D87 D(19,16,17,6) -101.1746 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) -0.0002 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) 143.6779 -DE/DX = 0.0 ! ! D90 D(23,16,17,6) 115.147 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) -143.6786 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) -0.0005 -DE/DX = 0.0 ! ! D93 D(3,16,23,15) 109.4451 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) -5.6568 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) -154.4469 -DE/DX = 0.0 ! ! D96 D(6,17,22,15) -109.4445 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) 5.6576 -DE/DX = 0.0 ! ! D98 D(20,17,22,15) 154.4475 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C9H12O2|EJR15|12-D ec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||exercise2_ts_exo_tsb3lyp||0,1|C,-2.1185963495,-0.7029239037 ,-0.6576277269|C,-2.1182499904,0.7048304762,-0.6566709353|C,-1.1758291 027,1.3647248711,0.117313635|C,-0.7292787049,0.7782772277,1.4410439548 |C,-0.7296796086,-0.7798996756,1.4399944137|C,-1.1765052162,-1.3643317 811,0.1154663803|H,-2.6842631083,-1.2427834942,-1.4145738334|H,-2.6836 559262,1.2459963165,-1.4128788596|H,-1.073295527,2.4449349876,0.024000 0881|H,0.2537535443,1.1822931065,1.7068263972|H,0.2531386935,-1.184777 8391,1.7052557948|H,-1.0745041636,-2.4444646438,0.0206863819|H,-1.4192 15559,-1.1430678657,2.2147205366|H,-1.4186134149,1.1407557304,2.216272 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Job cpu time: 0 days 0 hours 9 minutes 57.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 15:40:43 2017.