Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9892. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 2\EX2_TSB3_EXO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integ ral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 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; 4/5=5,16=3,69=1/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------ EX2_TSB3_EXO ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.1326 0.28545 0. C 0.60052 0.98589 -1.35533 C 0.60052 -0.41497 -1.35533 H -2.17454 0.28545 -0.34695 H 0.86074 1.70203 -2.11142 H 0.86075 -1.13111 -2.11142 H -0.98966 0.28545 1.08822 O -0.46858 -0.87957 -0.55784 O -0.46859 1.45048 -0.55783 C 2.32291 -1.06936 -0.25807 H 2.16352 -2.14321 -0.35095 C 3.2522 -0.41771 -1.06164 H 3.84686 -0.96281 -1.78773 C 3.25219 0.98862 -1.06163 H 3.84685 1.53373 -1.78773 C 2.3229 1.64027 -0.25807 H 2.16351 2.71412 -0.35094 C 1.93189 1.05593 1.07535 H 2.65057 1.4277 1.83539 H 0.9405 1.4458 1.38216 C 1.93189 -0.48503 1.07535 H 0.9405 -0.8749 1.38216 H 2.65057 -0.8568 1.83539 Add virtual bond connecting atoms C10 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H20 and H7 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H7 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0976 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4124 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.1445 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.1445 calculate D2E/DX2 analytically ! ! R12 R(7,20) 2.2712 calculate D2E/DX2 analytically ! ! R13 R(7,22) 2.2712 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3907 calculate D2E/DX2 analytically ! ! R16 R(10,21) 1.5074 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0853 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.4063 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0853 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3907 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0896 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.5074 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1086 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.541 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1086 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.8997 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.2058 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.2058 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.7401 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.7402 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6728 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8476 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2048 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 107.7673 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.2086 calculate D2E/DX2 analytically ! ! A11 A(5,2,16) 87.8287 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 102.6312 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8477 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2048 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 107.7671 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.2087 calculate D2E/DX2 analytically ! ! A17 A(6,3,10) 87.8285 calculate D2E/DX2 analytically ! ! A18 A(8,3,10) 102.6312 calculate D2E/DX2 analytically ! ! A19 A(1,7,20) 103.8272 calculate D2E/DX2 analytically ! ! A20 A(1,7,22) 103.8273 calculate D2E/DX2 analytically ! ! A21 A(20,7,22) 61.4473 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.4022 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.4022 calculate D2E/DX2 analytically ! ! A24 A(3,10,11) 98.0272 calculate D2E/DX2 analytically ! ! A25 A(3,10,12) 95.6276 calculate D2E/DX2 analytically ! ! A26 A(3,10,21) 97.2371 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 120.6856 calculate D2E/DX2 analytically ! ! A28 A(11,10,21) 114.8026 calculate D2E/DX2 analytically ! ! A29 A(12,10,21) 120.1865 calculate D2E/DX2 analytically ! ! A30 A(10,12,13) 121.1543 calculate D2E/DX2 analytically ! ! A31 A(10,12,14) 117.9429 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 120.1484 calculate D2E/DX2 analytically ! ! A33 A(12,14,15) 120.1484 calculate D2E/DX2 analytically ! ! A34 A(12,14,16) 117.943 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 121.1543 calculate D2E/DX2 analytically ! ! A36 A(2,16,14) 95.6278 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 98.0274 calculate D2E/DX2 analytically ! ! A38 A(2,16,18) 97.2373 calculate D2E/DX2 analytically ! ! A39 A(14,16,17) 120.6856 calculate D2E/DX2 analytically ! ! A40 A(14,16,18) 120.1863 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 114.8025 calculate D2E/DX2 analytically ! ! A42 A(16,18,19) 107.9311 calculate D2E/DX2 analytically ! ! A43 A(16,18,20) 109.9046 calculate D2E/DX2 analytically ! ! A44 A(16,18,21) 112.8075 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.7649 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 109.5657 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 110.5898 calculate D2E/DX2 analytically ! ! A48 A(7,20,18) 122.9909 calculate D2E/DX2 analytically ! ! A49 A(10,21,18) 112.8075 calculate D2E/DX2 analytically ! ! A50 A(10,21,22) 109.9046 calculate D2E/DX2 analytically ! ! A51 A(10,21,23) 107.9311 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 110.5898 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.5657 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.7649 calculate D2E/DX2 analytically ! ! A55 A(7,22,21) 122.991 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,20) -148.2546 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,22) 148.2547 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,20) 89.6389 calculate D2E/DX2 analytically ! ! D4 D(8,1,7,22) 26.1482 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,20) -26.1481 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,22) -89.6388 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 119.4994 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -113.8353 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) 3.2785 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -119.4994 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 113.8353 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) -3.2785 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0004 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) -145.7128 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,10) 103.5075 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) 145.7132 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.0001 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,10) -110.7797 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,6) -103.507 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,8) 110.7797 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) 2.0724 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) 155.3201 calculate D2E/DX2 analytically ! ! D24 D(16,2,9,1) -112.0828 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,14) 58.2631 calculate D2E/DX2 analytically ! ! D26 D(3,2,16,17) -179.6118 calculate D2E/DX2 analytically ! ! D27 D(3,2,16,18) -63.1914 calculate D2E/DX2 analytically ! ! D28 D(5,2,16,14) -75.2816 calculate D2E/DX2 analytically ! ! D29 D(5,2,16,17) 46.8435 calculate D2E/DX2 analytically ! ! D30 D(5,2,16,18) 163.264 calculate D2E/DX2 analytically ! ! D31 D(9,2,16,14) 173.4642 calculate D2E/DX2 analytically ! ! D32 D(9,2,16,17) -64.4107 calculate D2E/DX2 analytically ! ! D33 D(9,2,16,18) 52.0097 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) -2.0723 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) -155.3204 calculate D2E/DX2 analytically ! ! D36 D(10,3,8,1) 112.0827 calculate D2E/DX2 analytically ! ! D37 D(2,3,10,11) 179.6118 calculate D2E/DX2 analytically ! ! D38 D(2,3,10,12) -58.2632 calculate D2E/DX2 analytically ! ! D39 D(2,3,10,21) 63.1914 calculate D2E/DX2 analytically ! ! D40 D(6,3,10,11) -46.8435 calculate D2E/DX2 analytically ! ! D41 D(6,3,10,12) 75.2815 calculate D2E/DX2 analytically ! ! D42 D(6,3,10,21) -163.2639 calculate D2E/DX2 analytically ! ! D43 D(8,3,10,11) 64.4107 calculate D2E/DX2 analytically ! ! D44 D(8,3,10,12) -173.4642 calculate D2E/DX2 analytically ! ! D45 D(8,3,10,21) -52.0097 calculate D2E/DX2 analytically ! ! D46 D(1,7,20,18) -69.2861 calculate D2E/DX2 analytically ! ! D47 D(22,7,20,18) 29.1252 calculate D2E/DX2 analytically ! ! D48 D(1,7,22,21) 69.2861 calculate D2E/DX2 analytically ! ! D49 D(20,7,22,21) -29.1251 calculate D2E/DX2 analytically ! ! D50 D(3,10,12,13) -103.6014 calculate D2E/DX2 analytically ! ! D51 D(3,10,12,14) 66.4616 calculate D2E/DX2 analytically ! ! D52 D(11,10,12,13) -0.796 calculate D2E/DX2 analytically ! ! D53 D(11,10,12,14) 169.267 calculate D2E/DX2 analytically ! ! D54 D(21,10,12,13) 154.6415 calculate D2E/DX2 analytically ! ! D55 D(21,10,12,14) -35.2955 calculate D2E/DX2 analytically ! ! D56 D(3,10,21,18) -67.2263 calculate D2E/DX2 analytically ! ! D57 D(3,10,21,22) 56.6916 calculate D2E/DX2 analytically ! ! D58 D(3,10,21,23) 171.5813 calculate D2E/DX2 analytically ! ! D59 D(11,10,21,18) -169.5687 calculate D2E/DX2 analytically ! ! D60 D(11,10,21,22) -45.6507 calculate D2E/DX2 analytically ! ! D61 D(11,10,21,23) 69.2389 calculate D2E/DX2 analytically ! ! D62 D(12,10,21,18) 33.6229 calculate D2E/DX2 analytically ! ! D63 D(12,10,21,22) 157.5409 calculate D2E/DX2 analytically ! ! D64 D(12,10,21,23) -87.5695 calculate D2E/DX2 analytically ! ! D65 D(10,12,14,15) -170.167 calculate D2E/DX2 analytically ! ! D66 D(10,12,14,16) -0.0001 calculate D2E/DX2 analytically ! ! D67 D(13,12,14,15) -0.0002 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,16) 170.1668 calculate D2E/DX2 analytically ! ! D69 D(12,14,16,2) -66.4618 calculate D2E/DX2 analytically ! ! D70 D(12,14,16,17) -169.2675 calculate D2E/DX2 analytically ! ! D71 D(12,14,16,18) 35.2957 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,2) 103.6013 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) 0.7956 calculate D2E/DX2 analytically ! ! D74 D(15,14,16,18) -154.6412 calculate D2E/DX2 analytically ! ! D75 D(2,16,18,19) -171.5813 calculate D2E/DX2 analytically ! ! D76 D(2,16,18,20) -56.6917 calculate D2E/DX2 analytically ! ! D77 D(2,16,18,21) 67.2263 calculate D2E/DX2 analytically ! ! D78 D(14,16,18,19) 87.5691 calculate D2E/DX2 analytically ! ! D79 D(14,16,18,20) -157.5412 calculate D2E/DX2 analytically ! ! D80 D(14,16,18,21) -33.6233 calculate D2E/DX2 analytically ! ! D81 D(17,16,18,19) -69.2387 calculate D2E/DX2 analytically ! ! D82 D(17,16,18,20) 45.651 calculate D2E/DX2 analytically ! ! D83 D(17,16,18,21) 169.5689 calculate D2E/DX2 analytically ! ! D84 D(16,18,20,7) 98.6507 calculate D2E/DX2 analytically ! ! D85 D(19,18,20,7) -145.0889 calculate D2E/DX2 analytically ! ! D86 D(21,18,20,7) -26.5486 calculate D2E/DX2 analytically ! ! D87 D(16,18,21,10) 0.0002 calculate D2E/DX2 analytically ! ! D88 D(16,18,21,22) -123.5392 calculate D2E/DX2 analytically ! ! D89 D(16,18,21,23) 120.2591 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,10) -120.2586 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 116.2019 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) 0.0002 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,10) 123.5396 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 0.0002 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -116.2015 calculate D2E/DX2 analytically ! ! D96 D(10,21,22,7) -98.651 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,7) 26.5483 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,7) 145.0886 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132597 0.285451 0.000000 2 6 0 0.600516 0.985886 -1.355326 3 6 0 0.600516 -0.414973 -1.355331 4 1 0 -2.174542 0.285451 -0.346948 5 1 0 0.860740 1.702026 -2.111415 6 1 0 0.860745 -1.131109 -2.111421 7 1 0 -0.989660 0.285447 1.088219 8 8 0 -0.468585 -0.879573 -0.557842 9 8 0 -0.468587 1.450480 -0.557834 10 6 0 2.322906 -1.069364 -0.258074 11 1 0 2.163522 -2.143213 -0.350948 12 6 0 3.252195 -0.417707 -1.061635 13 1 0 3.846856 -0.962810 -1.787734 14 6 0 3.252191 0.988621 -1.061633 15 1 0 3.846851 1.533730 -1.787729 16 6 0 2.322897 1.640272 -0.258071 17 1 0 2.163513 2.714122 -0.350937 18 6 0 1.931886 1.055933 1.075350 19 1 0 2.650570 1.427700 1.835394 20 1 0 0.940497 1.445796 1.382164 21 6 0 1.931888 -0.485032 1.075347 22 1 0 0.940499 -0.874898 1.382156 23 1 0 2.650570 -0.856800 1.835393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308939 0.000000 3 C 2.308938 1.400859 0.000000 4 H 1.098190 3.034532 3.034531 0.000000 5 H 3.230813 1.073426 2.262977 3.785890 0.000000 6 H 3.230813 2.262977 1.073425 3.785891 2.833135 7 H 1.097566 2.998364 2.998364 1.861088 3.958325 8 O 1.452371 2.293228 1.412381 2.076547 3.293228 9 O 1.452371 1.412382 2.293229 2.076547 2.060097 10 C 3.720568 2.897351 2.144488 4.697921 3.640523 11 H 4.109255 3.639097 2.537437 4.971642 4.425195 12 C 4.565950 3.014586 2.667895 5.518576 3.363683 13 H 5.435908 3.810921 3.320515 6.315952 4.015347 14 C 4.565948 2.667891 3.014584 5.518574 2.707402 15 H 5.435906 3.320511 3.810919 6.315950 3.008314 16 C 3.720562 2.144478 2.897345 4.697914 2.361483 17 H 4.109251 2.537431 3.639094 4.971638 2.412641 18 C 3.337825 2.772298 3.137566 4.413539 3.423487 19 H 4.357265 3.818195 4.216502 5.417477 4.342355 20 H 2.748544 2.796597 3.327451 3.746958 3.503871 21 C 3.337826 3.137566 2.772301 4.413540 4.010740 22 H 2.748544 3.327448 2.796597 3.746958 4.341882 23 H 4.357265 4.216503 3.818200 5.417477 5.032730 6 7 8 9 10 6 H 0.000000 7 H 3.958324 0.000000 8 O 2.060096 2.082860 0.000000 9 O 3.293229 2.082861 2.330053 0.000000 10 C 2.361487 3.823756 2.813948 3.772519 0.000000 11 H 2.412643 4.232275 2.927043 4.459308 1.089578 12 C 2.707402 4.807248 3.783032 4.193824 1.390664 13 H 3.008315 5.763778 4.488050 5.095063 2.161860 14 C 3.363677 4.807246 4.193820 3.783030 2.396785 15 H 4.015342 5.763777 5.095060 4.488048 3.382063 16 C 3.640515 3.823752 3.772513 2.813941 2.709636 17 H 4.425190 4.232273 4.459304 2.927037 3.787980 18 C 4.010736 3.021464 3.489378 2.930056 2.539253 19 H 5.032725 3.887710 4.558532 3.931565 3.274950 20 H 4.341882 2.271193 3.340131 2.397735 3.305672 21 C 3.423486 3.021464 2.930058 3.489379 1.507432 22 H 3.503867 2.271192 2.397735 3.340130 2.153885 23 H 4.342356 3.887708 3.931567 4.558532 2.129589 11 12 13 14 15 11 H 0.000000 12 C 2.160476 0.000000 13 H 2.508250 1.085347 0.000000 14 C 3.390967 1.406328 2.165394 0.000000 15 H 4.291602 2.165395 2.496540 1.085348 0.000000 16 C 3.787979 2.396787 3.382064 1.390665 2.161860 17 H 4.857335 3.390969 4.291603 2.160477 2.508251 18 C 3.510344 2.912308 3.992453 2.512853 3.477442 19 H 4.215297 3.487156 4.502521 2.991238 3.816982 20 H 4.168987 3.845614 4.929154 3.394861 4.301494 21 C 2.199440 2.512854 3.477443 2.912308 3.992454 22 H 2.471448 3.394860 4.301493 3.845611 4.929152 23 H 2.583053 2.991242 3.816987 3.487160 4.502525 16 17 18 19 20 16 C 0.000000 17 H 1.089578 0.000000 18 C 1.507433 2.199440 0.000000 19 H 2.129590 2.583050 1.110128 0.000000 20 H 2.153885 2.471449 1.108594 1.769207 0.000000 21 C 2.539254 3.510345 1.540965 2.180073 2.192051 22 H 3.305669 4.168985 2.192051 2.903743 2.320694 23 H 3.274955 4.215299 2.180073 2.284500 2.903741 21 22 23 21 C 0.000000 22 H 1.108593 0.000000 23 H 1.110128 1.769207 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 -2.361343 -0.000004 0.359091 2 6 0 -0.628230 0.700432 -0.996235 3 6 0 -0.628230 -0.700427 -0.996240 4 1 0 -3.403288 -0.000004 0.012143 5 1 0 -0.368006 1.416572 -1.752324 6 1 0 -0.368001 -1.416563 -1.752330 7 1 0 -2.218406 -0.000008 1.447310 8 8 0 -1.697331 -1.165027 -0.198751 9 8 0 -1.697333 1.165026 -0.198743 10 6 0 1.094160 -1.354818 0.101017 11 1 0 0.934777 -2.428667 0.008143 12 6 0 2.023449 -0.703160 -0.702544 13 1 0 2.618110 -1.248263 -1.428643 14 6 0 2.023445 0.703168 -0.702542 15 1 0 2.618105 1.248277 -1.428638 16 6 0 1.094151 1.354818 0.101020 17 1 0 0.934766 2.428668 0.008154 18 6 0 0.703140 0.770479 1.434441 19 1 0 1.421824 1.142246 2.194485 20 1 0 -0.288249 1.160342 1.741255 21 6 0 0.703142 -0.770486 1.434438 22 1 0 -0.288247 -1.160352 1.741247 23 1 0 1.421824 -1.142254 2.194484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000306 1.0978076 1.0231871 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.462291598850 -0.000006720541 0.678583416330 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.462291598850 -0.000006720541 0.678583416330 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.462291598850 -0.000006720541 0.678583416330 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.462291598850 -0.000006720541 0.678583416330 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.187183038055 1.323624510311 -1.882611544450 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.187183038055 1.323624510311 -1.882611544450 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.187183038055 1.323624510311 -1.882611544450 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.187183038055 1.323624510311 -1.882611544450 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.187182304964 -1.323615350477 -1.882620993080 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.187182304964 -1.323615350477 -1.882620993080 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.187182304964 -1.323615350477 -1.882620993080 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.187182304964 -1.323615350477 -1.882620993080 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -6.431282294380 -0.000007265806 0.022946713977 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -6.431282294380 -0.000007265806 0.022946713977 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.695431319617 2.676933119294 -3.311412686537 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.695431319617 2.676933119294 -3.311412686537 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.695420388365 -2.676916128196 -3.311424024894 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.695420388365 -2.676916128196 -3.311424024894 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -4.192179814592 -0.000014204644 2.735019298932 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -4.192179814592 -0.000014204644 2.735019298932 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.207490160226 -2.201582671292 -0.375585189092 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.207490160226 -2.201582671292 -0.375585189092 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.207490160226 -2.201582671292 -0.375585189092 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.207490160226 -2.201582671292 -0.375585189092 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.207495159030 2.201579373815 -0.375570071282 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.207495159030 2.201579373815 -0.375570071282 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.207495159030 2.201579373815 -0.375570071282 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.207495159030 2.201579373815 -0.375570071282 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.067663431509 -2.560234222950 0.190894234311 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 2.067663431509 -2.560234222950 0.190894234311 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 2.067663431509 -2.560234222950 0.190894234311 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.067663431509 -2.560234222950 0.190894234311 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.766471883506 -4.589514824431 0.015387809446 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.766471883506 -4.589514824431 0.015387809446 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 3.823764798790 -1.328780474062 -1.327615986756 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 3.823764798790 -1.328780474062 -1.327615986756 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 3.823764798790 -1.328780474062 -1.327615986756 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 3.823764798790 -1.328780474062 -1.327615986756 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 4.947511515959 -2.358875547081 -2.699744242119 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 4.947511515959 -2.358875547081 -2.699744242119 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 3.823756503933 1.328794298945 -1.327612207304 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 3.823756503933 1.328794298945 -1.327612207304 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 3.823756503933 1.328794298945 -1.327612207304 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 3.823756503933 1.328794298945 -1.327612207304 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 4.947500760852 2.358901332711 -2.699734793488 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 4.947500760852 2.358901332711 -2.699734793488 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 2.067645005981 2.560235736853 0.190899903490 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 2.067645005981 2.560235736853 0.190899903490 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 2.067645005981 2.560235736853 0.190899903490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 2.067645005981 2.560235736853 0.190899903490 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 1.766452334056 4.589518061244 0.015408596433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 1.766452334056 4.589518061244 0.015408596433 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 1.328741606829 1.455994853467 2.710700413328 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 1.328741606829 1.455994853467 2.710700413328 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 1.328741606829 1.455994853467 2.710700413328 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 1.328741606829 1.455994853467 2.710700413328 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 2.686857348364 2.158533044809 4.146975422271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 2.686857348364 2.158533044809 4.146975422271 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -0.544712298348 2.192728634003 3.290494847063 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -0.544712298348 2.192728634003 3.290494847063 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.328746192691 -1.456006976894 2.710694744150 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 1.328746192691 -1.456006976894 2.710694744150 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 1.328746192691 -1.456006976894 2.710694744150 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.328746192691 -1.456006976894 2.710694744150 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.544707304442 -2.192747464226 3.290479729254 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.544707304442 -2.192747464226 3.290479729254 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.686858543877 -2.158546305768 4.146973532545 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 2.686858543877 -2.158546305768 4.146973532545 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4916522451 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) = -500.481859900 A.U. after 15 cycles NFock= 15 Conv=0.32D-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 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= 1.57D+02 7.88D+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= 2.68D+01 9.33D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-01 8.28D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.31D-04 4.13D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.03D-07 1.29D-04. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.25D-10 2.95D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.65D-13 9.77D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 4.38D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 99.07 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 -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18866 1.22328 1.23677 1.28179 1.29234 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42828 1.44448 1.45100 Alpha virt. eigenvalues -- 1.48259 1.50280 1.51873 1.53107 1.62212 Alpha virt. eigenvalues -- 1.64710 1.66557 1.71388 1.73664 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85593 1.86278 1.89940 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96922 1.98779 1.99395 Alpha virt. eigenvalues -- 2.00537 2.02755 2.03241 2.05748 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15876 2.16380 2.21804 2.24013 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30436 2.31427 2.32076 Alpha virt. eigenvalues -- 2.38542 2.40983 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48408 2.52544 2.54763 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69857 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84920 2.85995 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14238 4.01455 4.14537 4.14962 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41238 4.46800 Alpha virt. eigenvalues -- 4.51207 4.67792 4.94100 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00000 0.00002 0.99307 0.00001 0.00000 2 2S 0.00001 0.00026 0.04855 -0.00060 0.00000 3 2PX 0.00001 0.00017 0.00076 0.00006 0.00000 4 2PY -0.00039 0.00001 0.00000 0.00000 0.00013 5 2PZ -0.00001 -0.00017 -0.00052 -0.00005 0.00000 6 3S -0.00010 -0.00278 -0.01409 0.00255 0.00000 7 3PX -0.00002 -0.00050 -0.00091 0.00117 0.00000 8 3PY 0.00104 -0.00004 0.00000 0.00000 0.00010 9 3PZ 0.00002 0.00047 0.00027 -0.00089 0.00000 10 4XX 0.00000 0.00014 -0.00870 0.00008 0.00000 11 4YY 0.00002 0.00044 -0.00878 -0.00001 0.00000 12 4ZZ 0.00000 0.00011 -0.00871 -0.00004 0.00000 13 4XY -0.00018 0.00001 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00012 0.00003 -0.00022 0.00000 15 4YZ 0.00017 -0.00001 0.00000 0.00000 0.00002 16 2 C 1S -0.00001 0.00000 -0.00014 0.70218 -0.70236 17 2S -0.00012 0.00024 -0.00042 0.03471 -0.03592 18 2PX 0.00020 -0.00016 -0.00001 -0.00033 0.00027 19 2PY -0.00009 0.00012 0.00013 0.00018 0.00017 20 2PZ -0.00014 0.00013 0.00001 0.00059 -0.00072 21 3S 0.00158 -0.00147 0.00097 -0.00795 0.02201 22 3PX -0.00095 0.00046 -0.00065 -0.00011 -0.00052 23 3PY 0.00048 -0.00053 -0.00051 -0.00066 -0.00572 24 3PZ 0.00083 -0.00036 0.00076 -0.00113 0.00434 25 4XX -0.00012 0.00008 0.00006 -0.00636 0.00606 26 4YY -0.00014 0.00000 -0.00004 -0.00638 0.00571 27 4ZZ -0.00007 0.00003 -0.00005 -0.00631 0.00596 28 4XY 0.00005 -0.00008 0.00004 -0.00008 -0.00006 29 4XZ 0.00008 -0.00005 -0.00016 -0.00016 0.00012 30 4YZ -0.00003 0.00007 0.00000 -0.00011 0.00002 31 3 C 1S 0.00001 0.00000 -0.00014 0.70198 0.70256 32 2S 0.00014 0.00023 -0.00042 0.03470 0.03593 33 2PX -0.00021 -0.00014 -0.00001 -0.00033 -0.00027 34 2PY -0.00010 -0.00011 -0.00013 -0.00018 0.00017 35 2PZ 0.00015 0.00012 0.00001 0.00059 0.00072 36 3S -0.00168 -0.00136 0.00097 -0.00795 -0.02201 37 3PX 0.00097 0.00039 -0.00065 -0.00011 0.00052 38 3PY 0.00052 0.00049 0.00051 0.00066 -0.00572 39 3PZ -0.00085 -0.00030 0.00076 -0.00112 -0.00434 40 4XX 0.00012 0.00007 0.00006 -0.00636 -0.00607 41 4YY 0.00014 -0.00001 -0.00004 -0.00638 -0.00572 42 4ZZ 0.00007 0.00003 -0.00005 -0.00631 -0.00596 43 4XY 0.00005 0.00008 -0.00004 0.00008 -0.00006 44 4XZ -0.00008 -0.00005 -0.00016 -0.00016 -0.00012 45 4YZ -0.00004 -0.00007 0.00000 0.00011 0.00002 46 4 H 1S 0.00001 0.00017 -0.00018 -0.00010 0.00000 47 2S 0.00000 0.00011 0.00246 0.00002 0.00000 48 5 H 1S -0.00004 0.00012 0.00006 -0.00022 0.00016 49 2S 0.00002 0.00011 0.00033 0.00145 -0.00017 50 6 H 1S 0.00005 0.00012 0.00006 -0.00022 -0.00016 51 2S -0.00001 0.00012 0.00033 0.00145 0.00017 52 7 H 1S 0.00000 0.00012 -0.00008 -0.00011 0.00000 53 2S 0.00001 0.00022 0.00274 0.00000 0.00000 54 8 O 1S 0.72577 0.67730 -0.00008 -0.00005 -0.00016 55 2S 0.01875 0.01759 -0.00007 -0.00002 -0.00050 56 2PX 0.00015 0.00013 0.00008 -0.00008 -0.00004 57 2PY 0.00064 0.00058 0.00000 0.00003 -0.00003 58 2PZ -0.00011 -0.00008 -0.00006 0.00006 0.00002 59 3S 0.00967 0.00878 0.00167 0.00070 0.00466 60 3PX 0.00036 0.00020 -0.00058 0.00050 0.00092 61 3PY 0.00021 0.00031 -0.00011 -0.00052 0.00056 62 3PZ -0.00011 -0.00009 0.00044 -0.00018 -0.00017 63 4XX -0.00602 -0.00558 -0.00017 -0.00020 -0.00037 64 4YY -0.00605 -0.00568 -0.00050 -0.00007 -0.00044 65 4ZZ -0.00603 -0.00558 -0.00007 -0.00015 -0.00042 66 4XY 0.00002 0.00000 0.00018 -0.00006 -0.00013 67 4XZ 0.00002 0.00005 0.00018 0.00029 0.00034 68 4YZ -0.00001 -0.00001 -0.00016 0.00007 0.00012 69 9 O 1S -0.67729 0.72578 -0.00008 -0.00005 0.00016 70 2S -0.01749 0.01885 -0.00007 -0.00002 0.00050 71 2PX -0.00014 0.00014 0.00008 -0.00008 0.00004 72 2PY 0.00060 -0.00062 0.00000 -0.00003 -0.00003 73 2PZ 0.00011 -0.00009 -0.00006 0.00006 -0.00002 74 3S -0.00904 0.00943 0.00167 0.00070 -0.00466 75 3PX -0.00034 0.00022 -0.00058 0.00050 -0.00092 76 3PY 0.00019 -0.00033 0.00011 0.00052 0.00056 77 3PZ 0.00010 -0.00009 0.00044 -0.00018 0.00017 78 4XX 0.00562 -0.00598 -0.00017 -0.00020 0.00037 79 4YY 0.00564 -0.00608 -0.00050 -0.00007 0.00044 80 4ZZ 0.00563 -0.00598 -0.00007 -0.00015 0.00042 81 4XY 0.00002 0.00000 -0.00018 0.00006 -0.00013 82 4XZ -0.00001 0.00005 0.00018 0.00029 -0.00034 83 4YZ -0.00001 0.00001 0.00016 -0.00007 0.00012 84 10 C 1S -0.00002 -0.00001 0.00006 -0.00006 -0.00021 85 2S -0.00013 -0.00008 0.00018 -0.00046 -0.00109 86 2PX -0.00003 -0.00005 -0.00003 0.00004 -0.00002 87 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 88 2PZ 0.00001 0.00002 0.00002 -0.00005 -0.00017 89 3S 0.00130 0.00053 -0.00118 0.00187 0.00514 90 3PX 0.00011 0.00023 0.00025 -0.00102 -0.00110 91 3PY 0.00061 0.00023 -0.00082 0.00045 0.00184 92 3PZ -0.00011 -0.00033 -0.00040 -0.00009 -0.00005 93 4XX 0.00003 0.00002 0.00005 -0.00003 -0.00008 94 4YY 0.00000 -0.00001 0.00004 -0.00019 -0.00029 95 4ZZ 0.00000 0.00001 0.00006 -0.00012 -0.00021 96 4XY 0.00001 0.00002 0.00003 -0.00008 -0.00014 97 4XZ -0.00002 0.00000 0.00004 0.00010 0.00015 98 4YZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00007 99 11 H 1S 0.00001 0.00002 -0.00001 -0.00009 -0.00010 100 2S 0.00012 0.00005 -0.00027 -0.00006 0.00003 101 12 C 1S 0.00002 0.00001 -0.00002 -0.00010 -0.00004 102 2S 0.00011 0.00006 -0.00008 -0.00017 -0.00011 103 2PX 0.00000 0.00001 0.00001 0.00007 0.00004 104 2PY 0.00000 0.00002 -0.00005 -0.00002 0.00001 105 2PZ -0.00001 -0.00002 0.00001 0.00001 -0.00003 106 3S -0.00130 -0.00060 0.00029 0.00047 -0.00133 107 3PX 0.00056 0.00020 -0.00030 -0.00004 0.00070 108 3PY -0.00019 0.00014 0.00026 -0.00012 -0.00044 109 3PZ -0.00037 -0.00009 0.00022 -0.00007 -0.00075 110 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 111 4YY 0.00001 0.00001 -0.00003 -0.00007 -0.00007 112 4ZZ 0.00003 0.00002 -0.00003 -0.00011 -0.00005 113 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 114 4XZ 0.00002 0.00002 -0.00002 0.00002 0.00001 115 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 116 13 H 1S 0.00000 0.00003 0.00003 0.00002 -0.00003 117 2S -0.00013 0.00001 0.00014 -0.00020 -0.00037 118 14 C 1S -0.00002 0.00001 -0.00002 -0.00010 0.00004 119 2S -0.00011 0.00007 -0.00008 -0.00017 0.00011 120 2PX 0.00000 0.00001 0.00001 0.00007 -0.00004 121 2PY 0.00000 -0.00002 0.00005 0.00002 0.00001 122 2PZ 0.00001 -0.00002 0.00001 0.00001 0.00003 123 3S 0.00126 -0.00068 0.00029 0.00046 0.00133 124 3PX -0.00055 0.00024 -0.00030 -0.00004 -0.00070 125 3PY -0.00020 -0.00013 -0.00026 0.00012 -0.00044 126 3PZ 0.00036 -0.00011 0.00022 -0.00007 0.00075 127 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-0.001043 6 H 0.005572 -0.039910 0.382446 0.000111 -0.001043 0.551257 7 H 0.357228 0.005197 0.005197 -0.062045 -0.000368 -0.000368 8 O 0.246435 -0.032244 0.209165 -0.037523 0.002415 -0.037954 9 O 0.246435 0.209164 -0.032244 -0.037523 -0.037954 0.002415 10 C 0.000315 -0.011951 0.159133 -0.000132 0.001796 -0.031329 11 H -0.000094 0.001869 -0.014279 0.000001 -0.000049 -0.001371 12 C -0.000148 -0.033000 -0.034451 0.000013 0.002520 -0.006345 13 H 0.000000 -0.000002 0.001182 0.000000 0.000003 0.000553 14 C -0.000148 -0.034452 -0.033000 0.000013 -0.006345 0.002520 15 H 0.000000 0.001182 -0.000002 0.000000 0.000553 0.000003 16 C 0.000315 0.159134 -0.011951 -0.000132 -0.031330 0.001796 17 H -0.000094 -0.014280 0.001869 0.000001 -0.001371 -0.000049 18 C -0.000420 -0.009654 -0.018636 0.000098 0.001368 0.000292 19 H -0.000022 0.002675 0.000377 -0.000002 -0.000098 0.000006 20 H -0.000779 -0.012454 0.001400 0.000316 0.000687 -0.000069 21 C -0.000420 -0.018636 -0.009653 0.000098 0.000292 0.001368 22 H -0.000779 0.001400 -0.012454 0.000316 -0.000069 0.000687 23 H -0.000022 0.000377 0.002674 -0.000002 0.000006 -0.000098 7 8 9 10 11 12 1 C 0.357228 0.246435 0.246435 0.000315 -0.000094 -0.000148 2 C 0.005197 -0.032244 0.209164 -0.011951 0.001869 -0.033000 3 C 0.005197 0.209165 -0.032244 0.159133 -0.014279 -0.034451 4 H -0.062045 -0.037523 -0.037523 -0.000132 0.000001 0.000013 5 H -0.000368 0.002415 -0.037954 0.001796 -0.000049 0.002520 6 H -0.000368 -0.037954 0.002415 -0.031329 -0.001371 -0.006345 7 H 0.641498 -0.047736 -0.047736 0.000908 0.000011 -0.000070 8 O -0.047736 8.238491 -0.040235 -0.021075 0.001400 0.001072 9 O -0.047736 -0.040235 8.238492 -0.000631 -0.000023 0.000993 10 C 0.000908 -0.021075 -0.000631 5.029742 0.363142 0.511369 11 H 0.000011 0.001400 -0.000023 0.363142 0.610285 -0.041430 12 C -0.000070 0.001072 0.000993 0.511369 -0.041430 4.926700 13 H 0.000000 -0.000032 0.000002 -0.053714 -0.007466 0.368704 14 C -0.000070 0.000993 0.001072 -0.044491 0.007152 0.551164 15 H 0.000000 0.000002 -0.000032 0.006255 -0.000136 -0.050673 16 C 0.000908 -0.000631 -0.021075 -0.023855 0.000206 -0.044490 17 H 0.000011 -0.000023 0.001400 0.000206 -0.000004 0.007152 18 C 0.000555 0.001087 -0.007169 -0.035369 0.005444 -0.030721 19 H 0.000046 -0.000035 0.000097 0.002049 -0.000125 0.002114 20 H -0.001633 -0.000047 0.016357 0.001753 -0.000175 0.000943 21 C 0.000555 -0.007169 0.001087 0.375296 -0.050000 -0.021559 22 H -0.001633 0.016357 -0.000047 -0.034007 -0.000702 0.003918 23 H 0.000046 0.000097 -0.000035 -0.038348 -0.000811 -0.006113 13 14 15 16 17 18 1 C 0.000000 -0.000148 0.000000 0.000315 -0.000094 -0.000420 2 C -0.000002 -0.034452 0.001182 0.159134 -0.014280 -0.009654 3 C 0.001182 -0.033000 -0.000002 -0.011951 0.001869 -0.018636 4 H 0.000000 0.000013 0.000000 -0.000132 0.000001 0.000098 5 H 0.000003 -0.006345 0.000553 -0.031330 -0.001371 0.001368 6 H 0.000553 0.002520 0.000003 0.001796 -0.000049 0.000292 7 H 0.000000 -0.000070 0.000000 0.000908 0.000011 0.000555 8 O -0.000032 0.000993 0.000002 -0.000631 -0.000023 0.001087 9 O 0.000002 0.001072 -0.000032 -0.021075 0.001400 -0.007169 10 C -0.053714 -0.044491 0.006255 -0.023855 0.000206 -0.035369 11 H -0.007466 0.007152 -0.000136 0.000206 -0.000004 0.005444 12 C 0.368704 0.551164 -0.050673 -0.044490 0.007152 -0.030721 13 H 0.622241 -0.050674 -0.007451 0.006255 -0.000136 -0.000188 14 C -0.050674 4.926704 0.368704 0.511367 -0.041430 -0.021559 15 H -0.007451 0.368704 0.622241 -0.053714 -0.007466 0.005456 16 C 0.006255 0.511367 -0.053714 5.029744 0.363142 0.375296 17 H -0.000136 -0.041430 -0.007466 0.363142 0.610284 -0.050000 18 C -0.000188 -0.021559 0.005456 0.375296 -0.050000 5.061505 19 H 0.000006 -0.006113 -0.000043 -0.038348 -0.000811 0.372524 20 H 0.000016 0.003918 -0.000192 -0.034007 -0.000702 0.352022 21 C 0.005456 -0.030721 -0.000188 -0.035368 0.005444 0.339176 22 H -0.000192 0.000943 0.000016 0.001752 -0.000175 -0.030481 23 H -0.000043 0.002114 0.000006 0.002049 -0.000125 -0.032923 19 20 21 22 23 1 C -0.000022 -0.000779 -0.000420 -0.000779 -0.000022 2 C 0.002675 -0.012454 -0.018636 0.001400 0.000377 3 C 0.000377 0.001400 -0.009653 -0.012454 0.002674 4 H -0.000002 0.000316 0.000098 0.000316 -0.000002 5 H -0.000098 0.000687 0.000292 -0.000069 0.000006 6 H 0.000006 -0.000069 0.001368 0.000687 -0.000098 7 H 0.000046 -0.001633 0.000555 -0.001633 0.000046 8 O -0.000035 -0.000047 -0.007169 0.016357 0.000097 9 O 0.000097 0.016357 0.001087 -0.000047 -0.000035 10 C 0.002049 0.001753 0.375296 -0.034007 -0.038348 11 H -0.000125 -0.000175 -0.050000 -0.000702 -0.000811 12 C 0.002114 0.000943 -0.021559 0.003918 -0.006113 13 H 0.000006 0.000016 0.005456 -0.000192 -0.000043 14 C -0.006113 0.003918 -0.030721 0.000943 0.002114 15 H -0.000043 -0.000192 -0.000188 0.000016 0.000006 16 C -0.038348 -0.034007 -0.035368 0.001752 0.002049 17 H -0.000811 -0.000702 0.005444 -0.000175 -0.000125 18 C 0.372524 0.352022 0.339176 -0.030481 -0.032923 19 H 0.604326 -0.040774 -0.032922 0.004663 -0.013179 20 H -0.040774 0.608710 -0.030481 -0.014024 0.004663 21 C -0.032922 -0.030481 5.061505 0.352022 0.372524 22 H 0.004663 -0.014024 0.352022 0.608710 -0.040775 23 H -0.013179 0.004663 0.372524 -0.040775 0.604327 Mulliken charges: 1 1 C 0.199926 2 C 0.082750 3 C 0.082750 4 H 0.154982 5 H 0.169510 6 H 0.169510 7 H 0.149495 8 O -0.492809 9 O -0.492809 10 C -0.157061 11 H 0.127154 12 C -0.107662 13 H 0.115478 14 C -0.107662 15 H 0.115478 16 C -0.157061 17 H 0.127154 18 C -0.277705 19 H 0.143588 20 H 0.144554 21 C -0.277705 22 H 0.144554 23 H 0.143588 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504403 2 C 0.252260 3 C 0.252260 8 O -0.492809 9 O -0.492809 10 C -0.029906 12 C 0.007817 14 C 0.007816 16 C -0.029906 18 C 0.010438 21 C 0.010437 APT charges: 1 1 C 0.763166 2 C 0.317799 3 C 0.317801 4 H -0.071603 5 H 0.002166 6 H 0.002167 7 H -0.055129 8 O -0.656288 9 O -0.656285 10 C 0.126354 11 H -0.026362 12 C -0.089465 13 H 0.000871 14 C -0.089469 15 H 0.000871 16 C 0.126357 17 H -0.026362 18 C 0.070151 19 H -0.043251 20 H -0.020195 21 C 0.070151 22 H -0.020195 23 H -0.043251 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.636433 2 C 0.319966 3 C 0.319968 8 O -0.656288 9 O -0.656285 10 C 0.099992 12 C -0.088594 14 C -0.088598 16 C 0.099995 18 C 0.006705 21 C 0.006705 Electronic spatial extent (au): = 1390.8469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= 0.0000 Z= -0.2098 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8582 YY= -66.1587 ZZ= -61.7282 XY= 0.0000 XZ= -2.6011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2765 YY= -1.5770 ZZ= 2.8535 XY= 0.0000 XZ= -2.6011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8790 YYY= 0.0001 ZZZ= -2.9506 XYY= 5.2690 XXY= -0.0001 XXZ= 1.4964 XZZ= -3.9427 YZZ= 0.0000 YYZ= -5.0906 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5949 YYYY= -454.7192 ZZZZ= -407.1514 XXXY= 0.0001 XXXZ= -19.5298 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.3719 ZZZY= 0.0001 XXYY= -253.5498 XXZZ= -216.4322 YYZZ= -137.9512 XXYZ= 0.0000 YYXZ= -3.5034 ZZXY= 0.0000 N-N= 6.604916522451D+02 E-N=-2.486037244911D+03 KE= 4.958094670339D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170434 29.026807 2 O -19.170430 29.026992 3 O -10.293254 15.889667 4 O -10.241240 15.882510 5 O -10.240713 15.893946 6 O -10.188199 15.891620 7 O -10.188175 15.884866 8 O -10.180508 15.882655 9 O -10.180311 15.889292 10 O -10.166794 15.876189 11 O -10.166281 15.886106 12 O -1.088071 2.283556 13 O -0.999382 2.767634 14 O -0.835083 1.394708 15 O -0.760559 1.677532 16 O -0.734136 1.497486 17 O -0.732313 1.513679 18 O -0.641315 1.900751 19 O -0.612376 1.610845 20 O -0.599429 1.542405 21 O -0.587122 1.401538 22 O -0.527543 1.247141 23 O -0.511451 1.103895 24 O -0.493561 1.049554 25 O -0.470952 1.359543 26 O -0.443155 1.027669 27 O -0.442928 1.608622 28 O -0.434991 1.690131 29 O -0.406475 1.392589 30 O -0.399566 1.219053 31 O -0.388388 1.811948 32 O -0.385878 1.223205 33 O -0.372177 1.422839 34 O -0.355790 1.385024 35 O -0.347156 2.473932 36 O -0.324461 1.482231 37 O -0.317521 1.405704 38 O -0.313654 1.774069 39 O -0.279437 1.502706 40 O -0.202593 1.352085 41 O -0.183880 1.752010 42 V 0.000731 1.510763 43 V 0.017748 1.637697 44 V 0.080534 0.954768 45 V 0.107048 1.041248 46 V 0.113917 1.991221 47 V 0.120986 0.961822 48 V 0.125972 1.514198 49 V 0.132781 1.334280 50 V 0.144512 1.274011 51 V 0.146386 1.254235 52 V 0.164472 1.925071 53 V 0.168395 1.646636 54 V 0.175844 1.299164 55 V 0.191582 1.262885 56 V 0.192288 1.997607 57 V 0.203077 1.233101 58 V 0.228769 1.228856 59 V 0.235372 1.167257 60 V 0.242939 1.427161 61 V 0.252971 1.464722 62 V 0.309582 1.689254 63 V 0.313849 1.508019 64 V 0.327890 1.919301 65 V 0.358489 2.545206 66 V 0.437473 1.981461 67 V 0.471550 1.808778 68 V 0.475912 1.813615 69 V 0.493246 1.677265 70 V 0.513319 2.067479 71 V 0.522678 1.954703 72 V 0.542353 2.476003 73 V 0.544418 1.920814 74 V 0.552829 1.951768 75 V 0.561825 2.277047 76 V 0.574673 2.142344 77 V 0.605497 2.269687 78 V 0.618993 1.980535 79 V 0.636774 1.989858 80 V 0.646223 2.490641 81 V 0.677816 2.473508 82 V 0.688272 2.500657 83 V 0.708620 2.479218 84 V 0.722638 2.480995 85 V 0.745059 2.569231 86 V 0.771355 2.526666 87 V 0.778572 2.228512 88 V 0.801057 2.668554 89 V 0.807654 2.458875 90 V 0.816149 2.575256 91 V 0.834044 2.514408 92 V 0.850861 2.703798 93 V 0.851668 2.261029 94 V 0.856990 2.778659 95 V 0.881761 2.806132 96 V 0.882715 2.627004 97 V 0.888650 2.727619 98 V 0.893907 2.460822 99 V 0.896014 2.577731 100 V 0.914003 2.683321 101 V 0.924715 2.584026 102 V 0.941922 2.582430 103 V 0.952606 2.695571 104 V 1.007923 2.239705 105 V 1.014822 2.432067 106 V 1.026738 2.835745 107 V 1.038011 2.336690 108 V 1.097701 3.176117 109 V 1.098684 2.941538 110 V 1.129618 2.461307 111 V 1.187417 2.701346 112 V 1.188658 3.037368 113 V 1.223282 2.411654 114 V 1.236775 2.496419 115 V 1.281794 2.619745 116 V 1.292343 2.575681 117 V 1.378409 2.658459 118 V 1.379648 2.833258 119 V 1.428282 2.612370 120 V 1.444481 2.590141 121 V 1.450998 2.632998 122 V 1.482593 2.611939 123 V 1.502798 2.854291 124 V 1.518730 2.815049 125 V 1.531067 2.760490 126 V 1.622116 2.793475 127 V 1.647103 2.765029 128 V 1.665566 2.877731 129 V 1.713884 2.911176 130 V 1.736640 2.905677 131 V 1.771980 2.929488 132 V 1.775581 3.074897 133 V 1.795623 3.099250 134 V 1.855934 3.224037 135 V 1.862781 3.107641 136 V 1.899401 3.317364 137 V 1.915605 3.229687 138 V 1.931433 3.860308 139 V 1.969222 3.391388 140 V 1.987792 3.402579 141 V 1.993948 3.617263 142 V 2.005369 3.415493 143 V 2.027547 3.666200 144 V 2.032408 3.533178 145 V 2.057482 3.452218 146 V 2.104198 3.470984 147 V 2.128637 3.540909 148 V 2.158756 3.709492 149 V 2.163799 3.695912 150 V 2.218040 3.479225 151 V 2.240131 3.498000 152 V 2.258265 3.596303 153 V 2.270198 3.522946 154 V 2.304358 3.965376 155 V 2.314271 3.629652 156 V 2.320755 3.612406 157 V 2.385423 3.744550 158 V 2.409832 3.825989 159 V 2.411500 3.714469 160 V 2.445120 3.898516 161 V 2.457689 3.856373 162 V 2.484084 3.901025 163 V 2.525438 3.951433 164 V 2.547631 4.030076 165 V 2.595622 4.300136 166 V 2.629204 4.423012 167 V 2.673310 4.227667 168 V 2.691277 4.250896 169 V 2.698565 4.367724 170 V 2.704139 4.335426 171 V 2.737012 4.261352 172 V 2.756534 4.301618 173 V 2.834010 4.415764 174 V 2.849195 4.641355 175 V 2.859954 4.635447 176 V 2.945394 4.770588 177 V 3.118526 4.888270 178 V 3.142385 4.867321 179 V 4.014549 10.856278 180 V 4.145375 10.684769 181 V 4.149622 10.153381 182 V 4.251755 10.325601 183 V 4.276319 10.302869 184 V 4.373832 10.564951 185 V 4.412379 10.414665 186 V 4.467996 10.422237 187 V 4.512071 10.458678 188 V 4.677918 10.784284 189 V 4.941002 11.865055 Total kinetic energy from orbitals= 4.958094670339D+02 Exact polarizability: 116.238 0.000 95.509 -4.077 0.000 85.471 Approx polarizability: 194.526 0.000 175.145 -1.191 0.000 128.425 Calling FoFJK, ICntrl= 100127 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 0.021048902 0.000000153 -0.021553318 2 6 -0.001343345 0.021233678 0.022367069 3 6 -0.001343492 -0.021233226 0.022367223 4 1 -0.000674035 -0.000000014 0.008315591 5 1 -0.003594602 -0.005364132 -0.009562509 6 1 -0.003594413 0.005363882 -0.009562788 7 1 -0.007453153 0.000000029 -0.001845934 8 8 -0.007538511 0.017449501 -0.001528511 9 8 -0.007538295 -0.017449873 -0.001528782 10 6 -0.019807898 0.001094849 -0.007028519 11 1 0.004469034 -0.000258687 0.000203803 12 6 0.018763405 0.018679364 0.000427271 13 1 -0.000352655 -0.000822117 -0.002242869 14 6 0.018763866 -0.018678357 0.000427273 15 1 -0.000352851 0.000821911 -0.002242730 16 6 -0.019807257 -0.001095582 -0.007028386 17 1 0.004468961 0.000258441 0.000203619 18 6 -0.000892350 0.008983314 0.012539698 19 1 -0.004647962 -0.001710857 -0.004545917 20 1 0.008483475 -0.000239860 -0.003087595 21 6 -0.000892053 -0.008983057 0.012539936 22 1 0.008483324 0.000239705 -0.003087611 23 1 -0.004648095 0.001710935 -0.004546012 ------------------------------------------------------------------- Cartesian Forces: Max 0.022367223 RMS 0.010076994 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015321393 RMS 0.003644903 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40717 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.55206 0.55205 -0.18644 0.18644 0.13882 D35 R5 D15 D19 D74 1 -0.13882 -0.13839 -0.11768 0.11768 -0.11476 RFO step: Lambda0=4.432279753D-03 Lambda=-1.42239359D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191267 RMS(Int)= 0.00050423 Iteration 2 RMS(Cart)= 0.00052614 RMS(Int)= 0.00021435 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R2 2.07410 -0.00233 0.00000 -0.00114 -0.00141 2.07268 R3 2.74458 -0.01321 0.00000 -0.03748 -0.03752 2.70706 R4 2.74458 -0.01321 0.00000 -0.03748 -0.03753 2.70706 R5 2.64724 0.00406 0.00000 -0.01757 -0.01702 2.63022 R6 2.02848 0.00229 0.00000 0.00378 0.00378 2.03226 R7 2.66901 -0.00857 0.00000 -0.02611 -0.02631 2.64271 R8 4.05248 0.00079 0.00000 0.17511 0.17528 4.22775 R9 2.02848 0.00229 0.00000 0.00378 0.00378 2.03226 R10 2.66901 -0.00857 0.00000 -0.02611 -0.02631 2.64271 R11 4.05249 0.00079 0.00000 0.17511 0.17527 4.22777 R12 4.29193 0.00202 0.00000 0.05762 0.05769 4.34962 R13 4.29193 0.00202 0.00000 0.05762 0.05769 4.34962 R14 2.05900 -0.00042 0.00000 -0.00085 -0.00085 2.05815 R15 2.62797 0.01532 0.00000 -0.00358 -0.00383 2.62415 R16 2.84863 0.00304 0.00000 0.00834 0.00847 2.85710 R17 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R18 2.65757 -0.01365 0.00000 -0.00166 -0.00219 2.65539 R19 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R20 2.62798 0.01532 0.00000 -0.00358 -0.00383 2.62415 R21 2.05900 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R22 2.84863 0.00304 0.00000 0.00834 0.00847 2.85710 R23 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R24 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R25 2.91200 0.00339 0.00000 0.02077 0.02069 2.93270 R26 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R27 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08327 A1 2.02283 -0.00537 0.00000 -0.05675 -0.05655 1.96628 A2 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A3 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A4 1.89787 -0.00031 0.00000 0.00782 0.00758 1.90546 A5 1.89787 -0.00031 0.00000 0.00782 0.00758 1.90546 A6 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A7 2.30117 -0.00510 0.00000 -0.03761 -0.03740 2.26378 A8 1.90598 -0.00242 0.00000 -0.00154 -0.00170 1.90428 A9 1.88089 -0.00063 0.00000 -0.00868 -0.00863 1.87227 A10 1.94096 0.00391 0.00000 0.03389 0.03379 1.97475 A11 1.53290 0.00303 0.00000 0.00498 0.00432 1.53722 A12 1.79125 0.00538 0.00000 0.01993 0.01978 1.81103 A13 2.30118 -0.00510 0.00000 -0.03761 -0.03740 2.26378 A14 1.90598 -0.00242 0.00000 -0.00154 -0.00170 1.90428 A15 1.88089 -0.00063 0.00000 -0.00868 -0.00863 1.87226 A16 1.94096 0.00391 0.00000 0.03389 0.03379 1.97475 A17 1.53290 0.00303 0.00000 0.00498 0.00432 1.53721 A18 1.79125 0.00538 0.00000 0.01993 0.01978 1.81103 A19 1.81213 -0.00011 0.00000 -0.00101 -0.00102 1.81110 A20 1.81213 -0.00011 0.00000 -0.00101 -0.00102 1.81110 A21 1.07246 -0.00008 0.00000 -0.00572 -0.00590 1.06655 A22 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A23 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A24 1.71090 0.00004 0.00000 0.00502 0.00552 1.71642 A25 1.66902 0.00668 0.00000 0.03129 0.03106 1.70008 A26 1.69711 -0.00309 0.00000 -0.03397 -0.03403 1.66307 A27 2.10636 -0.00134 0.00000 -0.01237 -0.01279 2.09357 A28 2.00368 0.00024 0.00000 0.01006 0.01000 2.01369 A29 2.09765 -0.00051 0.00000 0.00063 0.00113 2.09878 A30 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A31 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A32 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A33 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A34 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A35 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A36 1.66902 0.00668 0.00000 0.03129 0.03106 1.70008 A37 1.71090 0.00004 0.00000 0.00502 0.00552 1.71642 A38 1.69711 -0.00309 0.00000 -0.03397 -0.03403 1.66308 A39 2.10636 -0.00134 0.00000 -0.01237 -0.01279 2.09357 A40 2.09765 -0.00051 0.00000 0.00063 0.00113 2.09878 A41 2.00368 0.00024 0.00000 0.01006 0.01000 2.01369 A42 1.88375 0.00038 0.00000 -0.00509 -0.00513 1.87862 A43 1.91820 -0.00015 0.00000 0.00339 0.00378 1.92197 A44 1.96886 -0.00115 0.00000 -0.00094 -0.00131 1.96756 A45 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A46 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90926 A47 1.93016 0.00093 0.00000 0.00724 0.00706 1.93721 A48 2.14660 -0.00067 0.00000 0.00471 0.00485 2.15145 A49 1.96886 -0.00115 0.00000 -0.00094 -0.00131 1.96756 A50 1.91820 -0.00015 0.00000 0.00339 0.00378 1.92197 A51 1.88375 0.00038 0.00000 -0.00509 -0.00513 1.87862 A52 1.93016 0.00093 0.00000 0.00724 0.00706 1.93721 A53 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90926 A54 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A55 2.14660 -0.00067 0.00000 0.00471 0.00485 2.15145 D1 -2.58753 -0.00006 0.00000 -0.00313 -0.00323 -2.59076 D2 2.58753 0.00006 0.00000 0.00313 0.00323 2.59076 D3 1.56449 0.00246 0.00000 0.00747 0.00742 1.57191 D4 0.45637 0.00257 0.00000 0.01373 0.01387 0.47025 D5 -0.45637 -0.00257 0.00000 -0.01373 -0.01387 -0.47024 D6 -1.56449 -0.00246 0.00000 -0.00747 -0.00742 -1.57191 D7 2.08566 0.00575 0.00000 0.05532 0.05564 2.14130 D8 -1.98680 -0.00038 0.00000 0.00156 0.00165 -1.98515 D9 0.05722 0.00152 0.00000 0.02046 0.02050 0.07772 D10 -2.08566 -0.00575 0.00000 -0.05532 -0.05564 -2.14130 D11 1.98680 0.00038 0.00000 -0.00156 -0.00165 1.98515 D12 -0.05722 -0.00152 0.00000 -0.02046 -0.02050 -0.07772 D13 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D14 -2.54317 0.00576 0.00000 -0.00382 -0.00376 -2.54693 D15 1.80655 0.00098 0.00000 -0.02193 -0.02162 1.78493 D16 2.54318 -0.00576 0.00000 0.00382 0.00376 2.54694 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.93347 -0.00478 0.00000 -0.01811 -0.01786 -1.95133 D19 -1.80654 -0.00098 0.00000 0.02193 0.02162 -1.78492 D20 1.93347 0.00478 0.00000 0.01811 0.01786 1.95133 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.03617 0.00082 0.00000 0.01264 0.01256 0.04873 D23 2.71085 -0.00651 0.00000 -0.00814 -0.00839 2.70246 D24 -1.95621 -0.00009 0.00000 0.01348 0.01345 -1.94276 D25 1.01688 -0.00249 0.00000 -0.01742 -0.01717 0.99972 D26 -3.13482 -0.00234 0.00000 -0.02199 -0.02168 3.12669 D27 -1.10290 -0.00276 0.00000 -0.01805 -0.01765 -1.12055 D28 -1.31391 0.00196 0.00000 0.02336 0.02343 -1.29048 D29 0.81757 0.00211 0.00000 0.01879 0.01891 0.83649 D30 2.84949 0.00168 0.00000 0.02274 0.02294 2.87244 D31 3.02752 -0.00299 0.00000 -0.01345 -0.01351 3.01402 D32 -1.12418 -0.00284 0.00000 -0.01803 -0.01802 -1.14220 D33 0.90774 -0.00326 0.00000 -0.01408 -0.01399 0.89375 D34 -0.03617 -0.00082 0.00000 -0.01264 -0.01256 -0.04873 D35 -2.71085 0.00651 0.00000 0.00814 0.00839 -2.70246 D36 1.95621 0.00009 0.00000 -0.01348 -0.01345 1.94276 D37 3.13482 0.00234 0.00000 0.02199 0.02168 -3.12669 D38 -1.01688 0.00249 0.00000 0.01742 0.01717 -0.99972 D39 1.10290 0.00276 0.00000 0.01805 0.01765 1.12055 D40 -0.81757 -0.00211 0.00000 -0.01879 -0.01891 -0.83649 D41 1.31391 -0.00195 0.00000 -0.02336 -0.02343 1.29048 D42 -2.84949 -0.00168 0.00000 -0.02274 -0.02294 -2.87244 D43 1.12418 0.00284 0.00000 0.01803 0.01802 1.14220 D44 -3.02752 0.00299 0.00000 0.01345 0.01351 -3.01402 D45 -0.90774 0.00326 0.00000 0.01408 0.01399 -0.89375 D46 -1.20927 -0.00071 0.00000 -0.02209 -0.02219 -1.23146 D47 0.50833 -0.00079 0.00000 -0.02370 -0.02383 0.48450 D48 1.20927 0.00071 0.00000 0.02209 0.02219 1.23146 D49 -0.50833 0.00079 0.00000 0.02370 0.02383 -0.48450 D50 -1.80818 -0.00098 0.00000 0.02038 0.02024 -1.78794 D51 1.15997 -0.00334 0.00000 -0.01118 -0.01149 1.14849 D52 -0.01389 0.00297 0.00000 0.04317 0.04304 0.02914 D53 2.95427 0.00061 0.00000 0.01160 0.01131 2.96557 D54 2.69900 -0.00134 0.00000 0.04102 0.04100 2.74001 D55 -0.61602 -0.00369 0.00000 0.00946 0.00928 -0.60675 D56 -1.17332 -0.00265 0.00000 -0.02740 -0.02698 -1.20030 D57 0.98946 -0.00238 0.00000 -0.01612 -0.01586 0.97359 D58 2.99466 -0.00267 0.00000 -0.01915 -0.01888 2.97578 D59 -2.95953 -0.00120 0.00000 -0.01837 -0.01822 -2.97775 D60 -0.79676 -0.00094 0.00000 -0.00708 -0.00710 -0.80386 D61 1.20845 -0.00123 0.00000 -0.01012 -0.01012 1.19833 D62 0.58683 0.00322 0.00000 -0.01122 -0.01104 0.57579 D63 2.74961 0.00349 0.00000 0.00007 0.00008 2.74968 D64 -1.52838 0.00320 0.00000 -0.00297 -0.00293 -1.53131 D65 -2.96998 0.00234 0.00000 0.03190 0.03216 -2.93781 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 2.96997 -0.00234 0.00000 -0.03189 -0.03216 2.93781 D69 -1.15998 0.00334 0.00000 0.01118 0.01149 -1.14849 D70 -2.95427 -0.00061 0.00000 -0.01160 -0.01130 -2.96558 D71 0.61603 0.00369 0.00000 -0.00946 -0.00928 0.60675 D72 1.80818 0.00098 0.00000 -0.02038 -0.02024 1.78794 D73 0.01389 -0.00297 0.00000 -0.04316 -0.04303 -0.02915 D74 -2.69900 0.00134 0.00000 -0.04102 -0.04101 -2.74000 D75 -2.99466 0.00267 0.00000 0.01915 0.01888 -2.97578 D76 -0.98946 0.00238 0.00000 0.01612 0.01586 -0.97359 D77 1.17332 0.00265 0.00000 0.02740 0.02698 1.20030 D78 1.52837 -0.00320 0.00000 0.00297 0.00293 1.53130 D79 -2.74961 -0.00349 0.00000 -0.00007 -0.00008 -2.74969 D80 -0.58684 -0.00322 0.00000 0.01122 0.01104 -0.57580 D81 -1.20844 0.00123 0.00000 0.01011 0.01011 -1.19833 D82 0.79676 0.00094 0.00000 0.00708 0.00710 0.80386 D83 2.95954 0.00120 0.00000 0.01836 0.01822 2.97775 D84 1.72178 -0.00041 0.00000 0.02539 0.02541 1.74719 D85 -2.53228 -0.00023 0.00000 0.02016 0.02026 -2.51202 D86 -0.46336 0.00052 0.00000 0.01904 0.01930 -0.44406 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 -2.15617 0.00034 0.00000 -0.00920 -0.00935 -2.16552 D89 2.09892 -0.00001 0.00000 -0.00937 -0.00942 2.08950 D90 -2.09891 0.00001 0.00000 0.00937 0.00942 -2.08949 D91 2.02811 0.00035 0.00000 0.00017 0.00007 2.02818 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 2.15617 -0.00034 0.00000 0.00920 0.00935 2.16552 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 -2.02810 -0.00035 0.00000 -0.00017 -0.00007 -2.02817 D96 -1.72178 0.00041 0.00000 -0.02539 -0.02541 -1.74719 D97 0.46336 -0.00052 0.00000 -0.01904 -0.01930 0.44406 D98 2.53227 0.00023 0.00000 -0.02016 -0.02026 2.51202 Item Value Threshold Converged? Maximum Force 0.015321 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121702 0.001800 NO RMS Displacement 0.031915 0.001200 NO Predicted change in Energy=-4.920803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155383 0.285451 -0.008731 2 6 0 0.539272 0.981383 -1.362468 3 6 0 0.539272 -0.410470 -1.362473 4 1 0 -2.216613 0.285451 -0.292027 5 1 0 0.809607 1.668403 -2.144430 6 1 0 0.809612 -1.097486 -2.144437 7 1 0 -1.008178 0.285447 1.078163 8 8 0 -0.518032 -0.868246 -0.569857 9 8 0 -0.518034 1.439153 -0.569850 10 6 0 2.363920 -1.074756 -0.251340 11 1 0 2.227924 -2.150569 -0.352966 12 6 0 3.301267 -0.417128 -1.036973 13 1 0 3.885492 -0.960961 -1.775239 14 6 0 3.301264 0.988043 -1.036971 15 1 0 3.885487 1.531882 -1.775234 16 6 0 2.363912 1.645665 -0.251336 17 1 0 2.227915 2.721478 -0.352956 18 6 0 1.938712 1.061409 1.076719 19 1 0 2.641611 1.427450 1.843061 20 1 0 0.953020 1.455546 1.365361 21 6 0 1.938714 -0.490507 1.076716 22 1 0 0.953022 -0.884648 1.365353 23 1 0 2.641610 -0.856550 1.843059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277889 0.000000 3 C 2.277888 1.391853 0.000000 4 H 1.098393 3.037280 3.037279 0.000000 5 H 3.214802 1.075427 2.237465 3.808144 0.000000 6 H 3.214802 2.237466 1.075426 3.808146 2.765888 7 H 1.096817 2.972475 2.972475 1.826947 3.949939 8 O 1.432513 2.273159 1.398460 2.072048 3.267491 9 O 1.432513 1.398461 2.273159 2.072048 2.072316 10 C 3.780809 2.965073 2.237238 4.778400 3.677581 11 H 4.183235 3.698616 2.626517 5.068710 4.450338 12 C 4.627378 3.112941 2.781118 5.612092 3.432822 13 H 5.484934 3.891050 3.416226 6.402277 4.063363 14 C 4.627377 2.781114 3.112940 5.612090 2.810286 15 H 5.484933 3.416223 3.891048 6.402275 3.100964 16 C 3.780804 2.237230 2.965068 4.778395 2.449528 17 H 4.183231 2.626512 3.698613 5.068705 2.515939 18 C 3.369531 2.813268 3.174038 4.443232 3.466861 19 H 4.376123 3.859304 4.251262 5.428177 4.394813 20 H 2.775359 2.799477 3.330808 3.763327 3.519164 21 C 3.369532 3.174038 2.813270 4.443233 4.038757 22 H 2.775357 3.330806 2.799477 3.763326 4.342489 23 H 4.376123 4.251262 3.859307 5.428176 5.062775 6 7 8 9 10 6 H 0.000000 7 H 3.949938 0.000000 8 O 2.072315 2.070561 0.000000 9 O 3.267492 2.070561 2.307399 0.000000 10 C 2.449532 3.871534 2.906845 3.837557 0.000000 11 H 2.515941 4.295889 3.038366 4.524757 1.089126 12 C 2.810286 4.851674 3.874114 4.272124 1.388638 13 H 3.100964 5.800297 4.566461 5.157960 2.156478 14 C 3.432818 4.851673 4.272123 3.874112 2.398119 15 H 4.063360 5.800296 5.157958 4.566459 3.381122 16 C 3.677575 3.871531 3.837553 2.906839 2.720421 17 H 4.450334 4.295887 4.524753 3.038361 3.800028 18 C 4.038754 3.047340 3.531342 2.981523 2.551028 19 H 5.062772 3.900026 4.590832 3.975629 3.274853 20 H 4.342490 2.301719 3.362897 2.430907 3.317649 21 C 3.466860 3.047340 2.981525 3.531342 1.511912 22 H 3.519161 2.301718 2.430907 3.362895 2.154176 23 H 4.394814 3.900023 3.975631 4.590831 2.123966 11 12 13 14 15 11 H 0.000000 12 C 2.150523 0.000000 13 H 2.487078 1.087248 0.000000 14 C 3.386858 1.405171 2.164482 0.000000 15 H 4.281449 2.164482 2.492843 1.087248 0.000000 16 C 3.800028 2.398119 3.381122 1.388638 2.156479 17 H 4.872046 3.386859 4.281449 2.150523 2.487078 18 C 3.527668 2.917246 4.001699 2.515873 3.484955 19 H 4.218518 3.483133 4.510415 2.987107 3.827557 20 H 4.193101 3.846087 4.929733 3.391756 4.297503 21 C 2.209850 2.515873 3.484956 2.917246 4.001700 22 H 2.486072 3.391756 4.297502 3.846086 4.929732 23 H 2.582276 2.987110 3.827562 3.483137 4.510419 16 17 18 19 20 16 C 0.000000 17 H 1.089126 0.000000 18 C 1.511913 2.209850 0.000000 19 H 2.123966 2.582274 1.102421 0.000000 20 H 2.154176 2.486072 1.100113 1.755086 0.000000 21 C 2.551028 3.527668 1.551915 2.181721 2.200462 22 H 3.317647 4.193099 2.200462 2.902642 2.340194 23 H 3.274857 4.218519 2.181721 2.284000 2.902640 21 22 23 21 C 0.000000 22 H 1.100113 0.000000 23 H 1.102421 1.755085 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 -2.373362 -0.000002 0.384039 2 6 0 -0.698380 0.695929 -0.993964 3 6 0 -0.698380 -0.695924 -0.993968 4 1 0 -3.438563 -0.000002 0.116057 5 1 0 -0.439334 1.382948 -1.779738 6 1 0 -0.439330 -1.382940 -1.779744 7 1 0 -2.210520 -0.000006 1.468701 8 8 0 -1.744160 -1.153700 -0.186207 9 8 0 -1.744161 1.153699 -0.186200 10 6 0 1.142081 -1.360211 0.090772 11 1 0 1.004635 -2.436023 -0.008886 12 6 0 2.068017 -0.702583 -0.708280 13 1 0 2.641548 -1.246416 -1.454884 14 6 0 2.068014 0.702589 -0.708278 15 1 0 2.641543 1.246427 -1.454879 16 6 0 1.142074 1.360211 0.090775 17 1 0 1.004628 2.436023 -0.008876 18 6 0 0.736045 0.775955 1.424816 19 1 0 1.449907 1.141996 2.180955 20 1 0 -0.245389 1.170092 1.727624 21 6 0 0.736046 -0.775961 1.424813 22 1 0 -0.245387 -1.170101 1.727617 23 1 0 1.449906 -1.142004 2.180954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063290 1.0592201 0.9899702 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 656.3006203760 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSB3_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000000 -0.006236 0.000000 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) = -500.486813244 A.U. after 13 cycles NFock= 13 Conv=0.27D-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= 1.69D+02 8.44D+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= 2.81D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.39D-01 9.27D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.17D-04 4.55D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.37D-07 1.18D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.28D-10 3.50D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.44D-13 1.07D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.16D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 100.14 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. Calling FoFJK, ICntrl= 100127 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 0.007251711 0.000000041 -0.007835360 2 6 0.000817247 0.009558390 0.009119593 3 6 0.000817263 -0.009558266 0.009119699 4 1 -0.000424636 -0.000000006 0.003741108 5 1 -0.001635661 -0.002790754 -0.004253778 6 1 -0.001635630 0.002790682 -0.004253873 7 1 -0.003956883 0.000000011 0.000137651 8 8 -0.004062812 0.005746823 -0.001399485 9 8 -0.004062771 -0.005746927 -0.001399557 10 6 -0.008645954 0.000586900 -0.003670734 11 1 0.002389675 -0.000226864 0.000483096 12 6 0.008260017 0.006048105 0.001195413 13 1 -0.000581767 -0.000240304 -0.001146151 14 6 0.008260225 -0.006047762 0.001195415 15 1 -0.000581848 0.000240232 -0.001146118 16 6 -0.008645633 -0.000587137 -0.003670569 17 1 0.002389593 0.000226775 0.000482989 18 6 0.000206077 0.002876965 0.004856902 19 1 -0.001506943 -0.000582050 -0.001408188 20 1 0.003324784 0.000540273 -0.001798411 21 6 0.000206184 -0.002876868 0.004857008 22 1 0.003324742 -0.000540319 -0.001798427 23 1 -0.001506981 0.000582062 -0.001408222 ------------------------------------------------------------------- Cartesian Forces: Max 0.009558390 RMS 0.004102862 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005755026 RMS 0.001409057 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03750 0.00060 0.00111 0.00198 0.00417 Eigenvalues --- 0.00671 0.01358 0.01387 0.01441 0.01537 Eigenvalues --- 0.01751 0.01979 0.02180 0.02278 0.02338 Eigenvalues --- 0.02709 0.02843 0.03181 0.03300 0.03701 Eigenvalues --- 0.04132 0.04444 0.04548 0.04857 0.05248 Eigenvalues --- 0.05300 0.05376 0.05582 0.06054 0.06445 Eigenvalues --- 0.07442 0.07684 0.08933 0.09338 0.11266 Eigenvalues --- 0.11851 0.12328 0.12681 0.15645 0.16512 Eigenvalues --- 0.18178 0.18677 0.23382 0.24175 0.26774 Eigenvalues --- 0.26816 0.28926 0.30212 0.30405 0.31782 Eigenvalues --- 0.32125 0.32286 0.34385 0.35243 0.35283 Eigenvalues --- 0.35559 0.35666 0.35946 0.38520 0.38675 Eigenvalues --- 0.40993 0.41552 0.43755 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.55770 -0.55770 0.18158 -0.18158 -0.14301 D35 R5 D15 D19 D74 1 0.14300 0.12566 0.11584 -0.11584 0.11173 RFO step: Lambda0=7.799249819D-04 Lambda=-3.84714121D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02940466 RMS(Int)= 0.00037886 Iteration 2 RMS(Cart)= 0.00037332 RMS(Int)= 0.00018447 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07566 -0.00055 0.00000 0.00010 0.00010 2.07576 R2 2.07268 -0.00059 0.00000 0.00242 0.00225 2.07493 R3 2.70706 -0.00402 0.00000 -0.01510 -0.01524 2.69182 R4 2.70706 -0.00402 0.00000 -0.01510 -0.01524 2.69182 R5 2.63022 0.00241 0.00000 -0.00772 -0.00722 2.62300 R6 2.03226 0.00090 0.00000 0.00309 0.00309 2.03535 R7 2.64271 -0.00220 0.00000 -0.01090 -0.01088 2.63182 R8 4.22775 0.00084 0.00000 0.13504 0.13520 4.36295 R9 2.03226 0.00090 0.00000 0.00309 0.00309 2.03535 R10 2.64271 -0.00220 0.00000 -0.01090 -0.01088 2.63182 R11 4.22777 0.00084 0.00000 0.13503 0.13519 4.36296 R12 4.34962 0.00153 0.00000 0.07959 0.07959 4.42921 R13 4.34962 0.00153 0.00000 0.07959 0.07959 4.42921 R14 2.05815 -0.00012 0.00000 -0.00019 -0.00019 2.05796 R15 2.62415 0.00576 0.00000 -0.00419 -0.00435 2.61980 R16 2.85710 0.00125 0.00000 0.00531 0.00536 2.86246 R17 2.05460 0.00059 0.00000 0.00192 0.00192 2.05652 R18 2.65539 -0.00454 0.00000 0.00440 0.00408 2.65947 R19 2.05460 0.00059 0.00000 0.00192 0.00192 2.05652 R20 2.62415 0.00575 0.00000 -0.00420 -0.00435 2.61980 R21 2.05815 -0.00012 0.00000 -0.00019 -0.00019 2.05796 R22 2.85710 0.00125 0.00000 0.00531 0.00536 2.86246 R23 2.08327 -0.00213 0.00000 -0.00669 -0.00669 2.07658 R24 2.07891 -0.00230 0.00000 -0.00833 -0.00834 2.07057 R25 2.93270 0.00133 0.00000 0.01205 0.01197 2.94466 R26 2.07891 -0.00230 0.00000 -0.00833 -0.00834 2.07057 R27 2.08327 -0.00213 0.00000 -0.00669 -0.00669 2.07658 A1 1.96628 -0.00221 0.00000 -0.04193 -0.04191 1.92437 A2 1.90587 0.00048 0.00000 0.01007 0.00999 1.91585 A3 1.90587 0.00048 0.00000 0.01007 0.00999 1.91586 A4 1.90546 -0.00011 0.00000 0.01017 0.01025 1.91571 A5 1.90546 -0.00011 0.00000 0.01017 0.01025 1.91571 A6 1.87259 0.00166 0.00000 0.00352 0.00314 1.87573 A7 2.26378 -0.00235 0.00000 -0.03759 -0.03740 2.22638 A8 1.90428 -0.00096 0.00000 -0.00076 -0.00104 1.90324 A9 1.87227 -0.00033 0.00000 -0.00696 -0.00694 1.86533 A10 1.97475 0.00161 0.00000 0.02121 0.02065 1.99540 A11 1.53722 0.00144 0.00000 0.00808 0.00752 1.54474 A12 1.81103 0.00234 0.00000 0.03512 0.03504 1.84607 A13 2.26378 -0.00235 0.00000 -0.03759 -0.03740 2.22638 A14 1.90428 -0.00096 0.00000 -0.00076 -0.00104 1.90324 A15 1.87226 -0.00033 0.00000 -0.00696 -0.00694 1.86533 A16 1.97475 0.00161 0.00000 0.02121 0.02065 1.99540 A17 1.53721 0.00144 0.00000 0.00808 0.00753 1.54474 A18 1.81103 0.00234 0.00000 0.03512 0.03504 1.84607 A19 1.81110 -0.00015 0.00000 -0.00015 -0.00015 1.81095 A20 1.81110 -0.00015 0.00000 -0.00015 -0.00016 1.81095 A21 1.06655 -0.00019 0.00000 -0.00979 -0.00983 1.05672 A22 1.87000 0.00008 0.00000 -0.00318 -0.00337 1.86663 A23 1.87000 0.00008 0.00000 -0.00318 -0.00337 1.86663 A24 1.71642 0.00018 0.00000 0.01646 0.01669 1.73311 A25 1.70008 0.00292 0.00000 0.02499 0.02483 1.72491 A26 1.66307 -0.00130 0.00000 -0.02633 -0.02627 1.63681 A27 2.09357 -0.00069 0.00000 -0.01117 -0.01165 2.08192 A28 2.01369 0.00020 0.00000 0.00441 0.00452 2.01821 A29 2.09878 -0.00030 0.00000 0.00016 0.00042 2.09920 A30 2.10598 -0.00008 0.00000 -0.00608 -0.00625 2.09973 A31 2.06414 -0.00015 0.00000 0.00343 0.00330 2.06744 A32 2.09462 0.00001 0.00000 -0.00335 -0.00358 2.09104 A33 2.09462 0.00001 0.00000 -0.00335 -0.00358 2.09104 A34 2.06414 -0.00015 0.00000 0.00343 0.00330 2.06744 A35 2.10598 -0.00008 0.00000 -0.00608 -0.00625 2.09973 A36 1.70008 0.00292 0.00000 0.02499 0.02483 1.72491 A37 1.71642 0.00018 0.00000 0.01646 0.01669 1.73311 A38 1.66308 -0.00130 0.00000 -0.02633 -0.02627 1.63681 A39 2.09357 -0.00069 0.00000 -0.01117 -0.01165 2.08192 A40 2.09878 -0.00030 0.00000 0.00016 0.00042 2.09920 A41 2.01369 0.00020 0.00000 0.00441 0.00452 2.01821 A42 1.87862 0.00009 0.00000 -0.00031 -0.00035 1.87827 A43 1.92197 -0.00001 0.00000 -0.00738 -0.00710 1.91487 A44 1.96756 -0.00039 0.00000 0.00002 -0.00017 1.96738 A45 1.84412 -0.00013 0.00000 -0.00006 -0.00012 1.84400 A46 1.90926 0.00015 0.00000 -0.00241 -0.00223 1.90703 A47 1.93721 0.00030 0.00000 0.00983 0.00968 1.94689 A48 2.15145 0.00000 0.00000 0.00618 0.00602 2.15747 A49 1.96756 -0.00039 0.00000 0.00002 -0.00017 1.96738 A50 1.92197 -0.00001 0.00000 -0.00738 -0.00711 1.91487 A51 1.87862 0.00009 0.00000 -0.00031 -0.00035 1.87827 A52 1.93721 0.00030 0.00000 0.00983 0.00968 1.94689 A53 1.90926 0.00015 0.00000 -0.00241 -0.00223 1.90703 A54 1.84412 -0.00013 0.00000 -0.00006 -0.00012 1.84400 A55 2.15145 0.00000 0.00000 0.00618 0.00602 2.15747 D1 -2.59076 -0.00012 0.00000 -0.00512 -0.00514 -2.59590 D2 2.59076 0.00012 0.00000 0.00512 0.00514 2.59590 D3 1.57191 0.00082 0.00000 0.00277 0.00273 1.57464 D4 0.47025 0.00106 0.00000 0.01300 0.01301 0.48325 D5 -0.47024 -0.00106 0.00000 -0.01300 -0.01301 -0.48325 D6 -1.57191 -0.00082 0.00000 -0.00277 -0.00273 -1.57464 D7 2.14130 0.00278 0.00000 0.06619 0.06625 2.20755 D8 -1.98515 0.00028 0.00000 0.02725 0.02728 -1.95787 D9 0.07772 0.00102 0.00000 0.04679 0.04699 0.12471 D10 -2.14130 -0.00278 0.00000 -0.06619 -0.06625 -2.20755 D11 1.98515 -0.00028 0.00000 -0.02725 -0.02728 1.95787 D12 -0.07772 -0.00102 0.00000 -0.04679 -0.04699 -0.12471 D13 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.54693 0.00262 0.00000 0.02302 0.02286 -2.52407 D15 1.78493 0.00053 0.00000 -0.01388 -0.01384 1.77108 D16 2.54694 -0.00262 0.00000 -0.02302 -0.02286 2.52408 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.95133 -0.00209 0.00000 -0.03690 -0.03670 -1.98803 D19 -1.78492 -0.00053 0.00000 0.01388 0.01384 -1.77108 D20 1.95133 0.00209 0.00000 0.03690 0.03670 1.98803 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.04873 0.00057 0.00000 0.02917 0.02919 0.07792 D23 2.70246 -0.00289 0.00000 -0.01026 -0.01084 2.69162 D24 -1.94276 0.00021 0.00000 0.02025 0.02013 -1.92262 D25 0.99972 -0.00104 0.00000 -0.01265 -0.01250 0.98721 D26 3.12669 -0.00097 0.00000 -0.01391 -0.01355 3.11314 D27 -1.12055 -0.00101 0.00000 -0.01201 -0.01174 -1.13229 D28 -1.29048 0.00100 0.00000 0.02612 0.02617 -1.26432 D29 0.83649 0.00107 0.00000 0.02486 0.02512 0.86161 D30 2.87244 0.00103 0.00000 0.02676 0.02693 2.89937 D31 3.01402 -0.00118 0.00000 -0.00024 -0.00034 3.01368 D32 -1.14220 -0.00111 0.00000 -0.00150 -0.00138 -1.14358 D33 0.89375 -0.00115 0.00000 0.00040 0.00043 0.89418 D34 -0.04873 -0.00057 0.00000 -0.02917 -0.02919 -0.07792 D35 -2.70246 0.00289 0.00000 0.01026 0.01084 -2.69162 D36 1.94276 -0.00021 0.00000 -0.02025 -0.02013 1.92262 D37 -3.12669 0.00097 0.00000 0.01391 0.01355 -3.11314 D38 -0.99972 0.00104 0.00000 0.01265 0.01250 -0.98721 D39 1.12055 0.00101 0.00000 0.01201 0.01174 1.13229 D40 -0.83649 -0.00107 0.00000 -0.02486 -0.02512 -0.86161 D41 1.29048 -0.00100 0.00000 -0.02612 -0.02617 1.26432 D42 -2.87244 -0.00103 0.00000 -0.02676 -0.02693 -2.89937 D43 1.14220 0.00111 0.00000 0.00150 0.00138 1.14358 D44 -3.01402 0.00118 0.00000 0.00024 0.00034 -3.01368 D45 -0.89375 0.00115 0.00000 -0.00040 -0.00043 -0.89418 D46 -1.23146 -0.00048 0.00000 -0.02880 -0.02878 -1.26024 D47 0.48450 -0.00060 0.00000 -0.03053 -0.03052 0.45398 D48 1.23146 0.00048 0.00000 0.02880 0.02878 1.26025 D49 -0.48450 0.00060 0.00000 0.03053 0.03052 -0.45398 D50 -1.78794 -0.00026 0.00000 0.02417 0.02416 -1.76378 D51 1.14849 -0.00144 0.00000 -0.00917 -0.00930 1.13919 D52 0.02914 0.00160 0.00000 0.05627 0.05608 0.08522 D53 2.96557 0.00042 0.00000 0.02293 0.02262 2.98819 D54 2.74001 -0.00045 0.00000 0.03984 0.03982 2.77983 D55 -0.60675 -0.00163 0.00000 0.00650 0.00636 -0.60039 D56 -1.20030 -0.00110 0.00000 -0.02054 -0.02030 -1.22060 D57 0.97359 -0.00100 0.00000 -0.01326 -0.01317 0.96042 D58 2.97578 -0.00111 0.00000 -0.01733 -0.01717 2.95861 D59 -2.97775 -0.00069 0.00000 -0.02662 -0.02661 -3.00436 D60 -0.80386 -0.00059 0.00000 -0.01935 -0.01948 -0.82334 D61 1.19833 -0.00070 0.00000 -0.02341 -0.02348 1.17485 D62 0.57579 0.00147 0.00000 -0.00727 -0.00714 0.56866 D63 2.74968 0.00157 0.00000 0.00000 -0.00001 2.74968 D64 -1.53131 0.00147 0.00000 -0.00406 -0.00401 -1.53532 D65 -2.93781 0.00118 0.00000 0.03345 0.03362 -2.90419 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 2.93781 -0.00118 0.00000 -0.03345 -0.03362 2.90419 D69 -1.14849 0.00144 0.00000 0.00917 0.00930 -1.13919 D70 -2.96558 -0.00042 0.00000 -0.02293 -0.02261 -2.98819 D71 0.60675 0.00163 0.00000 -0.00650 -0.00636 0.60039 D72 1.78794 0.00026 0.00000 -0.02417 -0.02416 1.76378 D73 -0.02915 -0.00160 0.00000 -0.05626 -0.05608 -0.08522 D74 -2.74000 0.00045 0.00000 -0.03984 -0.03982 -2.77983 D75 -2.97578 0.00111 0.00000 0.01733 0.01717 -2.95862 D76 -0.97359 0.00100 0.00000 0.01326 0.01317 -0.96043 D77 1.20030 0.00110 0.00000 0.02054 0.02030 1.22059 D78 1.53130 -0.00147 0.00000 0.00406 0.00401 1.53531 D79 -2.74969 -0.00157 0.00000 0.00000 0.00001 -2.74968 D80 -0.57580 -0.00147 0.00000 0.00727 0.00714 -0.56866 D81 -1.19833 0.00070 0.00000 0.02341 0.02348 -1.17485 D82 0.80386 0.00059 0.00000 0.01935 0.01948 0.82334 D83 2.97775 0.00069 0.00000 0.02662 0.02661 3.00436 D84 1.74719 0.00017 0.00000 0.02617 0.02621 1.77340 D85 -2.51202 0.00020 0.00000 0.02215 0.02227 -2.48975 D86 -0.44406 0.00046 0.00000 0.02442 0.02467 -0.41939 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 -2.16552 0.00007 0.00000 0.00217 0.00207 -2.16345 D89 2.08950 -0.00004 0.00000 -0.00203 -0.00208 2.08742 D90 -2.08949 0.00004 0.00000 0.00202 0.00207 -2.08742 D91 2.02818 0.00011 0.00000 0.00419 0.00414 2.03232 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 2.16552 -0.00007 0.00000 -0.00217 -0.00207 2.16345 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 -2.02817 -0.00011 0.00000 -0.00420 -0.00415 -2.03232 D96 -1.74719 -0.00017 0.00000 -0.02617 -0.02621 -1.77340 D97 0.44406 -0.00046 0.00000 -0.02442 -0.02467 0.41939 D98 2.51202 -0.00020 0.00000 -0.02215 -0.02227 2.48974 Item Value Threshold Converged? Maximum Force 0.005755 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.121121 0.001800 NO RMS Displacement 0.029356 0.001200 NO Predicted change in Energy=-1.710717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191204 0.285451 -0.017943 2 6 0 0.493870 0.979471 -1.361167 3 6 0 0.493871 -0.408559 -1.361172 4 1 0 -2.265039 0.285451 -0.249159 5 1 0 0.770147 1.636069 -2.169009 6 1 0 0.770151 -1.065153 -2.169016 7 1 0 -1.036361 0.285448 1.069091 8 8 0 -0.574678 -0.863078 -0.592255 9 8 0 -0.574680 1.433984 -0.592249 10 6 0 2.400336 -1.078775 -0.244631 11 1 0 2.292018 -2.157881 -0.343508 12 6 0 3.342868 -0.418208 -1.017427 13 1 0 3.911795 -0.959173 -1.771080 14 6 0 3.342866 0.989124 -1.017424 15 1 0 3.911790 1.530094 -1.771075 16 6 0 2.400331 1.649685 -0.244626 17 1 0 2.292010 2.728790 -0.343497 18 6 0 1.952020 1.064575 1.078677 19 1 0 2.641883 1.427127 1.853391 20 1 0 0.968747 1.467018 1.346583 21 6 0 1.952021 -0.493673 1.078674 22 1 0 0.968749 -0.896119 1.346575 23 1 0 2.641883 -0.856227 1.853388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263933 0.000000 3 C 2.263933 1.388030 0.000000 4 H 1.098446 3.054473 3.054473 0.000000 5 H 3.209074 1.077060 2.215724 3.836972 0.000000 6 H 3.209074 2.215725 1.077060 3.836973 2.701222 7 H 1.098006 2.954561 2.954561 1.802063 3.946257 8 O 1.424450 2.264511 1.392701 2.072234 3.246605 9 O 1.424450 1.392702 2.264511 2.072234 2.082204 10 C 3.848592 3.019544 2.308780 4.860747 3.705554 11 H 4.267165 3.756586 2.707231 5.171609 4.476896 12 C 4.695947 3.191936 2.869676 5.703858 3.487849 13 H 5.537434 3.950769 3.486174 6.482177 4.094335 14 C 4.695946 2.869674 3.191936 5.703857 2.891984 15 H 5.537433 3.486171 3.950769 6.482175 3.168518 16 C 3.848590 2.308775 3.019541 4.860744 2.522090 17 H 4.267162 2.707227 3.756584 5.171605 2.615836 18 C 3.418986 2.843640 3.201435 4.489295 3.502984 19 H 4.415640 3.892011 4.279850 5.459124 4.441482 20 H 2.814857 2.791975 3.327947 3.794716 3.525253 21 C 3.418986 3.201435 2.843641 4.489295 4.059566 22 H 2.814856 3.327945 2.791974 3.794715 4.337137 23 H 4.415639 4.279850 3.892012 5.459123 5.088676 6 7 8 9 10 6 H 0.000000 7 H 3.946257 0.000000 8 O 2.082204 2.071795 0.000000 9 O 3.246606 2.071795 2.297063 0.000000 10 C 2.522092 3.924010 3.003012 3.909670 0.000000 11 H 2.615839 4.363874 3.155366 4.602317 1.089026 12 C 2.891984 4.901667 3.965584 4.354145 1.386337 13 H 3.168519 5.839512 4.639753 5.219703 2.151478 14 C 3.487848 4.901666 4.354145 3.965582 2.400371 15 H 4.094333 5.839511 5.219703 4.639751 3.379456 16 C 3.705551 3.924009 3.909668 3.003008 2.728460 17 H 4.476894 4.363872 4.602315 3.155362 3.810389 18 C 4.059565 3.088293 3.590553 3.051667 2.558532 19 H 5.088674 3.930400 4.644621 4.040728 3.277131 20 H 4.337138 2.343837 3.401560 2.478373 3.326029 21 C 3.502983 3.088292 3.051668 3.590552 1.514750 22 H 3.525251 2.343835 2.478371 3.401558 2.148195 23 H 4.441482 3.930398 4.040729 4.644620 2.123572 11 12 13 14 15 11 H 0.000000 12 C 2.141241 0.000000 13 H 2.469522 1.088262 0.000000 14 C 3.385570 1.407332 2.165073 0.000000 15 H 4.273496 2.165073 2.489267 1.088262 0.000000 16 C 3.810389 2.400370 3.379456 1.386337 2.151479 17 H 4.886671 3.385570 4.273496 2.141241 2.469522 18 C 3.538705 2.920061 4.007168 2.516702 3.489771 19 H 4.219129 3.483997 4.521493 2.987441 3.841878 20 H 4.212759 3.844356 4.926231 3.384280 4.287805 21 C 2.215352 2.516702 3.489771 2.920062 4.007168 22 H 2.489872 3.384280 4.287805 3.844355 4.926231 23 H 2.577413 2.987443 3.841880 3.484000 4.521496 16 17 18 19 20 16 C 0.000000 17 H 1.089026 0.000000 18 C 1.514750 2.215352 0.000000 19 H 2.123571 2.577413 1.098880 0.000000 20 H 2.148196 2.489872 1.095700 1.748665 0.000000 21 C 2.558532 3.538705 1.558249 2.183019 2.209731 22 H 3.326028 4.212758 2.209731 2.907527 2.363137 23 H 3.277134 4.219131 2.183019 2.283355 2.907525 21 22 23 21 C 0.000000 22 H 1.095700 0.000000 23 H 1.098880 1.748665 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 -2.397615 -0.000001 0.409248 2 6 0 -0.751135 0.694016 -0.981017 3 6 0 -0.751136 -0.694014 -0.981019 4 1 0 -3.477550 -0.000001 0.208441 5 1 0 -0.497775 1.350613 -1.796337 6 1 0 -0.497774 -1.350609 -1.796340 7 1 0 -2.212144 -0.000003 1.491477 8 8 0 -1.797550 -1.148531 -0.182241 9 8 0 -1.797550 1.148531 -0.182237 10 6 0 1.186093 -1.364230 0.081253 11 1 0 1.075025 -2.443335 -0.014525 12 6 0 2.106432 -0.703664 -0.717846 13 1 0 2.653853 -1.244631 -1.487261 14 6 0 2.106430 0.703668 -0.717845 15 1 0 2.653850 1.244637 -1.487259 16 6 0 1.186089 1.364230 0.081255 17 1 0 1.075020 2.443335 -0.014520 18 6 0 0.775317 0.779123 1.416688 19 1 0 1.486778 1.141675 2.171616 20 1 0 -0.200000 1.181566 1.712247 21 6 0 0.775317 -0.779126 1.416686 22 1 0 -0.200000 -1.181571 1.712242 23 1 0 1.486776 -1.141680 2.171616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102930 1.0216867 0.9564349 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 651.6937323312 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSB3_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 -0.005766 0.000000 Ang= 0.66 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) = -500.488588435 A.U. after 13 cycles NFock= 13 Conv=0.21D-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= 1.76D+02 8.68D+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= 2.92D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.50D-01 9.83D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.62D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.87D-10 3.69D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.04D-13 1.16D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.97D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.03 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. Calling FoFJK, ICntrl= 100127 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 0.000084872 -0.000000003 -0.000346252 2 6 0.000316890 0.000958418 0.000920875 3 6 0.000316927 -0.000958420 0.000920902 4 1 -0.000071787 -0.000000003 0.000303063 5 1 -0.000184742 -0.000329957 -0.000423836 6 1 -0.000184760 0.000329957 -0.000423837 7 1 -0.000435797 0.000000001 0.000251150 8 8 -0.000916676 0.000052504 -0.000484783 9 8 -0.000916690 -0.000052505 -0.000484790 10 6 -0.000696993 0.000014990 -0.000473788 11 1 0.000323167 -0.000068503 0.000271535 12 6 0.000966784 0.000105376 0.000213711 13 1 -0.000127531 0.000020591 -0.000138667 14 6 0.000966813 -0.000105372 0.000213699 15 1 -0.000127538 -0.000020592 -0.000138670 16 6 -0.000696938 -0.000014975 -0.000473728 17 1 0.000323148 0.000068498 0.000271517 18 6 0.000302067 -0.000062619 0.000369446 19 1 -0.000028586 0.000001825 0.000024641 20 1 0.000256938 0.000236446 -0.000383140 21 6 0.000302070 0.000062614 0.000369448 22 1 0.000256940 -0.000236440 -0.000383128 23 1 -0.000028578 -0.000001831 0.000024633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966813 RMS 0.000414546 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000550819 RMS 0.000169182 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03201 0.00074 0.00117 0.00181 0.00450 Eigenvalues --- 0.00556 0.01283 0.01369 0.01438 0.01586 Eigenvalues --- 0.01684 0.01889 0.02088 0.02164 0.02232 Eigenvalues --- 0.02572 0.02671 0.03113 0.03277 0.03687 Eigenvalues --- 0.04019 0.04177 0.04604 0.04683 0.04980 Eigenvalues --- 0.05214 0.05259 0.05736 0.05929 0.06432 Eigenvalues --- 0.06926 0.07206 0.08920 0.09301 0.11245 Eigenvalues --- 0.11867 0.12409 0.12635 0.15502 0.16446 Eigenvalues --- 0.18395 0.18765 0.23391 0.24257 0.26977 Eigenvalues --- 0.27590 0.29684 0.30284 0.30934 0.32203 Eigenvalues --- 0.32449 0.32893 0.34655 0.35311 0.35348 Eigenvalues --- 0.35482 0.35591 0.36625 0.38241 0.38423 Eigenvalues --- 0.41404 0.41860 0.44036 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56384 -0.56384 0.17320 -0.17320 -0.14532 D35 D15 D19 R5 D71 1 0.14532 0.11688 -0.11688 0.11455 0.11106 RFO step: Lambda0=2.276377011D-07 Lambda=-1.58214203D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00706137 RMS(Int)= 0.00005966 Iteration 2 RMS(Cart)= 0.00005130 RMS(Int)= 0.00003283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07576 0.00001 0.00000 -0.00083 -0.00083 2.07493 R2 2.07493 0.00013 0.00000 0.00127 0.00129 2.07622 R3 2.69182 -0.00004 0.00000 0.00005 0.00002 2.69184 R4 2.69182 -0.00004 0.00000 0.00005 0.00002 2.69184 R5 2.62300 0.00050 0.00000 0.00203 0.00211 2.62510 R6 2.03535 0.00007 0.00000 0.00039 0.00039 2.03573 R7 2.63182 0.00026 0.00000 0.00032 0.00037 2.63220 R8 4.36295 0.00046 0.00000 0.01321 0.01324 4.37619 R9 2.03535 0.00007 0.00000 0.00039 0.00039 2.03573 R10 2.63182 0.00026 0.00000 0.00032 0.00037 2.63220 R11 4.36296 0.00046 0.00000 0.01321 0.01323 4.37619 R12 4.42921 0.00044 0.00000 0.00941 0.00939 4.43860 R13 4.42921 0.00044 0.00000 0.00941 0.00939 4.43860 R14 2.05796 0.00001 0.00000 0.00008 0.00008 2.05805 R15 2.61980 0.00055 0.00000 0.00042 0.00041 2.62021 R16 2.86246 0.00006 0.00000 0.00068 0.00066 2.86312 R17 2.05652 0.00002 0.00000 0.00007 0.00007 2.05659 R18 2.65947 -0.00008 0.00000 0.00086 0.00085 2.66032 R19 2.05652 0.00002 0.00000 0.00007 0.00007 2.05659 R20 2.61980 0.00055 0.00000 0.00042 0.00041 2.62021 R21 2.05796 0.00001 0.00000 0.00008 0.00008 2.05805 R22 2.86246 0.00006 0.00000 0.00068 0.00066 2.86312 R23 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R24 2.07057 0.00008 0.00000 -0.00028 -0.00032 2.07026 R25 2.94466 0.00001 0.00000 -0.00009 -0.00011 2.94455 R26 2.07057 0.00008 0.00000 -0.00028 -0.00032 2.07026 R27 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 A1 1.92437 0.00000 0.00000 -0.00353 -0.00358 1.92079 A2 1.91585 0.00000 0.00000 0.00025 0.00027 1.91613 A3 1.91586 0.00000 0.00000 0.00025 0.00027 1.91613 A4 1.91571 -0.00009 0.00000 0.00220 0.00229 1.91799 A5 1.91571 -0.00009 0.00000 0.00220 0.00229 1.91799 A6 1.87573 0.00019 0.00000 -0.00128 -0.00146 1.87428 A7 2.22638 -0.00023 0.00000 -0.00759 -0.00759 2.21878 A8 1.90324 -0.00009 0.00000 -0.00084 -0.00093 1.90231 A9 1.86533 -0.00007 0.00000 -0.00102 -0.00103 1.86430 A10 1.99540 0.00009 0.00000 -0.00076 -0.00082 1.99458 A11 1.54474 0.00013 0.00000 -0.00050 -0.00053 1.54421 A12 1.84607 0.00038 0.00000 0.01878 0.01880 1.86487 A13 2.22638 -0.00023 0.00000 -0.00759 -0.00759 2.21878 A14 1.90324 -0.00009 0.00000 -0.00084 -0.00093 1.90231 A15 1.86533 -0.00007 0.00000 -0.00102 -0.00103 1.86430 A16 1.99540 0.00009 0.00000 -0.00076 -0.00082 1.99458 A17 1.54474 0.00013 0.00000 -0.00050 -0.00053 1.54421 A18 1.84607 0.00038 0.00000 0.01878 0.01880 1.86487 A19 1.81095 0.00005 0.00000 0.01246 0.01243 1.82338 A20 1.81095 0.00005 0.00000 0.01246 0.01243 1.82338 A21 1.05672 -0.00011 0.00000 -0.00050 -0.00050 1.05622 A22 1.86663 -0.00002 0.00000 -0.00100 -0.00115 1.86548 A23 1.86663 -0.00002 0.00000 -0.00100 -0.00115 1.86548 A24 1.73311 0.00004 0.00000 0.00605 0.00604 1.73916 A25 1.72491 0.00038 0.00000 0.00254 0.00255 1.72746 A26 1.63681 -0.00018 0.00000 -0.00140 -0.00140 1.63541 A27 2.08192 -0.00006 0.00000 -0.00107 -0.00110 2.08082 A28 2.01821 0.00001 0.00000 -0.00172 -0.00172 2.01649 A29 2.09920 -0.00007 0.00000 -0.00033 -0.00033 2.09886 A30 2.09973 0.00002 0.00000 -0.00035 -0.00035 2.09938 A31 2.06744 -0.00005 0.00000 -0.00001 -0.00001 2.06744 A32 2.09104 0.00001 0.00000 -0.00051 -0.00052 2.09053 A33 2.09104 0.00001 0.00000 -0.00051 -0.00052 2.09053 A34 2.06744 -0.00005 0.00000 -0.00001 -0.00001 2.06744 A35 2.09973 0.00002 0.00000 -0.00035 -0.00035 2.09938 A36 1.72491 0.00038 0.00000 0.00254 0.00255 1.72746 A37 1.73311 0.00004 0.00000 0.00605 0.00604 1.73916 A38 1.63681 -0.00018 0.00000 -0.00140 -0.00140 1.63541 A39 2.08192 -0.00006 0.00000 -0.00107 -0.00110 2.08082 A40 2.09920 -0.00007 0.00000 -0.00033 -0.00033 2.09886 A41 2.01821 0.00001 0.00000 -0.00172 -0.00172 2.01649 A42 1.87827 -0.00002 0.00000 0.00122 0.00123 1.87951 A43 1.91487 -0.00001 0.00000 -0.00391 -0.00393 1.91094 A44 1.96738 0.00003 0.00000 0.00015 0.00015 1.96753 A45 1.84400 0.00001 0.00000 0.00027 0.00027 1.84427 A46 1.90703 0.00000 0.00000 0.00025 0.00024 1.90727 A47 1.94689 -0.00001 0.00000 0.00204 0.00205 1.94894 A48 2.15747 0.00012 0.00000 -0.00165 -0.00166 2.15581 A49 1.96738 0.00003 0.00000 0.00015 0.00015 1.96753 A50 1.91487 -0.00001 0.00000 -0.00391 -0.00393 1.91094 A51 1.87827 -0.00002 0.00000 0.00122 0.00123 1.87951 A52 1.94689 -0.00001 0.00000 0.00204 0.00205 1.94894 A53 1.90703 0.00000 0.00000 0.00025 0.00024 1.90727 A54 1.84400 0.00001 0.00000 0.00027 0.00027 1.84427 A55 2.15747 0.00012 0.00000 -0.00165 -0.00166 2.15581 D1 -2.59590 -0.00005 0.00000 0.00159 0.00164 -2.59426 D2 2.59590 0.00005 0.00000 -0.00159 -0.00164 2.59426 D3 1.57464 0.00001 0.00000 0.00213 0.00212 1.57676 D4 0.48325 0.00011 0.00000 -0.00106 -0.00116 0.48209 D5 -0.48325 -0.00011 0.00000 0.00106 0.00116 -0.48209 D6 -1.57464 -0.00001 0.00000 -0.00213 -0.00212 -1.57676 D7 2.20755 0.00035 0.00000 0.03281 0.03277 2.24032 D8 -1.95787 0.00029 0.00000 0.03000 0.02997 -1.92790 D9 0.12471 0.00024 0.00000 0.03313 0.03315 0.15786 D10 -2.20755 -0.00035 0.00000 -0.03281 -0.03277 -2.24032 D11 1.95787 -0.00029 0.00000 -0.03000 -0.02997 1.92790 D12 -0.12471 -0.00024 0.00000 -0.03313 -0.03315 -0.15786 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.52407 0.00037 0.00000 0.01585 0.01585 -2.50823 D15 1.77108 0.00001 0.00000 -0.00507 -0.00508 1.76600 D16 2.52408 -0.00037 0.00000 -0.01586 -0.01585 2.50823 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.98803 -0.00036 0.00000 -0.02092 -0.02093 -2.00896 D19 -1.77108 -0.00001 0.00000 0.00507 0.00508 -1.76600 D20 1.98803 0.00036 0.00000 0.02092 0.02093 2.00896 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.07792 0.00014 0.00000 0.02068 0.02068 0.09860 D23 2.69162 -0.00029 0.00000 0.00446 0.00443 2.69605 D24 -1.92262 0.00007 0.00000 0.01269 0.01264 -1.90999 D25 0.98721 -0.00009 0.00000 -0.00078 -0.00078 0.98643 D26 3.11314 -0.00003 0.00000 0.00055 0.00055 3.11369 D27 -1.13229 -0.00005 0.00000 -0.00057 -0.00057 -1.13286 D28 -1.26432 0.00012 0.00000 0.00771 0.00772 -1.25660 D29 0.86161 0.00018 0.00000 0.00904 0.00905 0.87066 D30 2.89937 0.00016 0.00000 0.00792 0.00793 2.90730 D31 3.01368 -0.00005 0.00000 0.00673 0.00673 3.02041 D32 -1.14358 0.00001 0.00000 0.00806 0.00807 -1.13552 D33 0.89418 -0.00001 0.00000 0.00694 0.00694 0.90112 D34 -0.07792 -0.00014 0.00000 -0.02068 -0.02068 -0.09860 D35 -2.69162 0.00029 0.00000 -0.00446 -0.00443 -2.69605 D36 1.92262 -0.00007 0.00000 -0.01269 -0.01263 1.90999 D37 -3.11314 0.00003 0.00000 -0.00055 -0.00055 -3.11369 D38 -0.98721 0.00009 0.00000 0.00078 0.00078 -0.98643 D39 1.13229 0.00005 0.00000 0.00057 0.00057 1.13286 D40 -0.86161 -0.00018 0.00000 -0.00904 -0.00905 -0.87066 D41 1.26432 -0.00012 0.00000 -0.00771 -0.00772 1.25660 D42 -2.89937 -0.00016 0.00000 -0.00792 -0.00793 -2.90730 D43 1.14358 -0.00001 0.00000 -0.00806 -0.00807 1.13552 D44 -3.01368 0.00005 0.00000 -0.00673 -0.00673 -3.02041 D45 -0.89418 0.00001 0.00000 -0.00694 -0.00694 -0.90112 D46 -1.26024 -0.00015 0.00000 -0.00859 -0.00859 -1.26883 D47 0.45398 -0.00013 0.00000 -0.00089 -0.00088 0.45310 D48 1.26025 0.00015 0.00000 0.00859 0.00859 1.26883 D49 -0.45398 0.00013 0.00000 0.00089 0.00088 -0.45310 D50 -1.76378 -0.00002 0.00000 0.00370 0.00371 -1.76007 D51 1.13919 -0.00015 0.00000 -0.00046 -0.00046 1.13873 D52 0.08522 0.00026 0.00000 0.01216 0.01216 0.09738 D53 2.98819 0.00012 0.00000 0.00799 0.00799 2.99618 D54 2.77983 -0.00003 0.00000 0.00387 0.00387 2.78370 D55 -0.60039 -0.00016 0.00000 -0.00029 -0.00029 -0.60068 D56 -1.22060 -0.00015 0.00000 -0.00175 -0.00176 -1.22235 D57 0.96042 -0.00016 0.00000 -0.00195 -0.00196 0.95846 D58 2.95861 -0.00016 0.00000 -0.00298 -0.00299 2.95563 D59 -3.00436 -0.00011 0.00000 -0.00754 -0.00754 -3.01190 D60 -0.82334 -0.00012 0.00000 -0.00774 -0.00774 -0.83108 D61 1.17485 -0.00012 0.00000 -0.00877 -0.00877 1.16608 D62 0.56866 0.00017 0.00000 0.00032 0.00032 0.56898 D63 2.74968 0.00017 0.00000 0.00012 0.00012 2.74979 D64 -1.53532 0.00017 0.00000 -0.00091 -0.00091 -1.53623 D65 -2.90419 0.00013 0.00000 0.00412 0.00412 -2.90007 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 2.90419 -0.00013 0.00000 -0.00412 -0.00412 2.90007 D69 -1.13919 0.00015 0.00000 0.00046 0.00046 -1.13873 D70 -2.98819 -0.00012 0.00000 -0.00799 -0.00799 -2.99618 D71 0.60039 0.00016 0.00000 0.00029 0.00029 0.60068 D72 1.76378 0.00002 0.00000 -0.00370 -0.00370 1.76007 D73 -0.08522 -0.00026 0.00000 -0.01216 -0.01215 -0.09738 D74 -2.77983 0.00003 0.00000 -0.00387 -0.00387 -2.78370 D75 -2.95862 0.00016 0.00000 0.00298 0.00299 -2.95563 D76 -0.96043 0.00016 0.00000 0.00195 0.00196 -0.95846 D77 1.22059 0.00015 0.00000 0.00175 0.00176 1.22235 D78 1.53531 -0.00017 0.00000 0.00092 0.00092 1.53623 D79 -2.74968 -0.00017 0.00000 -0.00011 -0.00011 -2.74979 D80 -0.56866 -0.00017 0.00000 -0.00032 -0.00032 -0.56898 D81 -1.17485 0.00012 0.00000 0.00877 0.00877 -1.16608 D82 0.82334 0.00012 0.00000 0.00774 0.00774 0.83108 D83 3.00436 0.00011 0.00000 0.00754 0.00754 3.01190 D84 1.77340 0.00012 0.00000 -0.00085 -0.00087 1.77253 D85 -2.48975 0.00011 0.00000 -0.00117 -0.00118 -2.49093 D86 -0.41939 0.00011 0.00000 0.00039 0.00038 -0.41902 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 -2.16345 0.00001 0.00000 0.00349 0.00351 -2.15994 D89 2.08742 0.00000 0.00000 0.00181 0.00181 2.08924 D90 -2.08742 0.00000 0.00000 -0.00181 -0.00182 -2.08923 D91 2.03232 0.00001 0.00000 0.00168 0.00169 2.03401 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 2.16345 -0.00001 0.00000 -0.00349 -0.00351 2.15994 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 -2.03232 -0.00001 0.00000 -0.00168 -0.00169 -2.03401 D96 -1.77340 -0.00012 0.00000 0.00085 0.00087 -1.77253 D97 0.41939 -0.00011 0.00000 -0.00039 -0.00037 0.41902 D98 2.48974 -0.00011 0.00000 0.00117 0.00118 2.49093 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.036268 0.001800 NO RMS Displacement 0.007049 0.001200 NO Predicted change in Energy=-7.998200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202042 0.285451 -0.023447 2 6 0 0.488909 0.980028 -1.357622 3 6 0 0.488910 -0.409117 -1.357626 4 1 0 -2.278860 0.285450 -0.238110 5 1 0 0.768663 1.630248 -2.169687 6 1 0 0.768666 -1.059332 -2.169694 7 1 0 -1.034351 0.285448 1.062369 8 8 0 -0.593870 -0.862472 -0.607813 9 8 0 -0.593872 1.433378 -0.607807 10 6 0 2.404928 -1.079091 -0.242792 11 1 0 2.302607 -2.159245 -0.336988 12 6 0 3.347336 -0.418432 -1.016050 13 1 0 3.913068 -0.958928 -1.772492 14 6 0 3.347335 0.989348 -1.016046 15 1 0 3.913065 1.529849 -1.772486 16 6 0 2.404925 1.650001 -0.242786 17 1 0 2.302601 2.730155 -0.336977 18 6 0 1.957576 1.064546 1.081090 19 1 0 2.646583 1.427354 1.856455 20 1 0 0.974526 1.469014 1.346061 21 6 0 1.957577 -0.493644 1.081086 22 1 0 0.974528 -0.898114 1.346055 23 1 0 2.646585 -0.856454 1.856450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263134 0.000000 3 C 2.263134 1.389144 0.000000 4 H 1.098006 3.065337 3.065337 0.000000 5 H 3.209129 1.077264 2.212852 3.850567 0.000000 6 H 3.209129 2.212852 1.077264 3.850567 2.689581 7 H 1.098688 2.942638 2.942638 1.800013 3.937706 8 O 1.424459 2.264825 1.392898 2.072099 3.241852 9 O 1.424459 1.392898 2.264825 2.072099 2.082001 10 C 3.862683 3.025549 2.315781 4.878510 3.705510 11 H 4.284554 3.766461 2.719218 5.193856 4.480181 12 C 4.709305 3.200464 2.878777 5.723174 3.489631 13 H 5.547250 3.956833 3.492744 6.499444 4.092540 14 C 4.709305 2.878777 3.200464 5.723174 2.896755 15 H 5.547250 3.492744 3.956833 6.499444 3.170980 16 C 3.862682 2.315781 3.025548 4.878510 2.527982 17 H 4.284554 2.719217 3.766460 5.193856 2.630891 18 C 3.436593 2.848059 3.205619 4.504960 3.507290 19 H 4.432819 3.896916 4.284681 5.472763 4.447198 20 H 2.830869 2.790132 3.327629 3.807222 3.525459 21 C 3.436593 3.205619 2.848060 4.504960 4.061030 22 H 2.830869 3.327629 2.790131 3.807221 4.335371 23 H 4.432819 4.284681 3.896916 5.472763 5.091175 6 7 8 9 10 6 H 0.000000 7 H 3.937706 0.000000 8 O 2.082001 2.073946 0.000000 9 O 3.241852 2.073946 2.295850 0.000000 10 C 2.527982 3.923525 3.028688 3.929190 0.000000 11 H 2.630892 4.366922 3.185050 4.622756 1.089071 12 C 2.896755 4.900454 3.987096 4.373669 1.386554 13 H 3.170980 5.836254 4.655993 5.233749 2.151489 14 C 3.489631 4.900454 4.373669 3.987096 2.400935 15 H 4.092539 5.836253 5.233749 4.655992 3.379498 16 C 3.705510 3.923525 3.929190 3.028688 2.729092 17 H 4.480181 4.366922 4.622755 3.185049 3.811784 18 C 4.061030 3.091758 3.616029 3.081931 2.558900 19 H 5.091175 3.934946 4.670809 4.071017 3.278339 20 H 4.335371 2.348807 3.422472 2.505742 3.326160 21 C 3.507290 3.091758 3.081931 3.616029 1.515099 22 H 3.525459 2.348806 2.505742 3.422471 2.145514 23 H 4.447199 3.934945 4.071017 4.670809 2.124802 11 12 13 14 15 11 H 0.000000 12 C 2.140798 0.000000 13 H 2.468809 1.088299 0.000000 14 C 3.386179 1.407779 2.165189 0.000000 15 H 4.273598 2.165189 2.488777 1.088299 0.000000 16 C 3.811784 2.400935 3.379498 1.386554 2.151490 17 H 4.889400 3.386179 4.273598 2.140798 2.468809 18 C 3.538760 2.920386 4.007659 2.516956 3.490465 19 H 4.218200 3.485579 4.524111 2.989008 3.844957 20 H 4.214346 3.843468 4.924967 3.382285 4.285330 21 C 2.214545 2.516956 3.490465 2.920386 4.007659 22 H 2.487344 3.382285 4.285330 3.843468 4.924967 23 H 2.574249 2.989008 3.844958 3.485580 4.524112 16 17 18 19 20 16 C 0.000000 17 H 1.089071 0.000000 18 C 1.515099 2.214545 0.000000 19 H 2.124802 2.574249 1.098887 0.000000 20 H 2.145514 2.487344 1.095532 1.748718 0.000000 21 C 2.558900 3.538760 1.558190 2.183153 2.211024 22 H 3.326160 4.214346 2.211024 2.909309 2.367128 23 H 3.278339 4.218200 2.183153 2.283808 2.909309 21 22 23 21 C 0.000000 22 H 1.095532 0.000000 23 H 1.098887 1.748718 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 -2.403609 0.000000 0.418584 2 6 0 -0.758339 0.694572 -0.971536 3 6 0 -0.758339 -0.694572 -0.971536 4 1 0 -3.487018 0.000000 0.240145 5 1 0 -0.505968 1.344791 -1.792525 6 1 0 -0.505968 -1.344790 -1.792526 7 1 0 -2.199607 0.000000 1.498167 8 8 0 -1.815372 -1.147925 -0.185841 9 8 0 -1.815372 1.147925 -0.185840 10 6 0 1.193978 -1.364546 0.078433 11 1 0 1.088555 -2.444700 -0.012277 12 6 0 2.109932 -0.703889 -0.725987 13 1 0 2.649983 -1.244388 -1.500971 14 6 0 2.109932 0.703890 -0.725987 15 1 0 2.649983 1.244389 -1.500970 16 6 0 1.193977 1.364546 0.078434 17 1 0 1.088554 2.444700 -0.012276 18 6 0 0.791265 0.779095 1.416565 19 1 0 1.505882 1.141903 2.168393 20 1 0 -0.182348 1.183564 1.714345 21 6 0 0.791265 -0.779095 1.416565 22 1 0 -0.182348 -1.183564 1.714344 23 1 0 1.505881 -1.141904 2.168393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101342 1.0129989 0.9488837 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 650.5669223032 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSB3_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000001 -0.002027 0.000000 Ang= 0.23 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) = -500.488668908 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.79D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.06D-10 3.72D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.16D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.08D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.27 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. Calling FoFJK, ICntrl= 100127 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 -0.000019884 -0.000000002 -0.000036500 2 6 -0.000023180 -0.000014644 0.000003325 3 6 -0.000023183 0.000014645 0.000003325 4 1 0.000000407 -0.000000001 -0.000004880 5 1 0.000004913 -0.000004224 -0.000002650 6 1 0.000004914 0.000004225 -0.000002649 7 1 0.000015178 0.000000002 -0.000021434 8 8 -0.000024875 -0.000001645 0.000010563 9 8 -0.000024876 0.000001643 0.000010561 10 6 0.000026713 -0.000007768 0.000000690 11 1 0.000001624 -0.000000645 0.000004584 12 6 0.000001998 -0.000014626 0.000002232 13 1 -0.000001095 0.000000298 -0.000001487 14 6 0.000002002 0.000014625 0.000002232 15 1 -0.000001095 -0.000000298 -0.000001486 16 6 0.000026717 0.000007772 0.000000690 17 1 0.000001625 0.000000645 0.000004585 18 6 0.000012363 -0.000003992 0.000009853 19 1 0.000002791 0.000001544 -0.000002511 20 1 0.000000895 0.000003186 0.000006809 21 6 0.000012363 0.000003990 0.000009848 22 1 0.000000895 -0.000003187 0.000006812 23 1 0.000002791 -0.000001544 -0.000002512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036500 RMS 0.000010942 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034180 RMS 0.000006342 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.03185 0.00088 0.00111 0.00177 0.00431 Eigenvalues --- 0.00510 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02138 0.02234 Eigenvalues --- 0.02573 0.02660 0.03099 0.03272 0.03676 Eigenvalues --- 0.03991 0.04145 0.04596 0.04651 0.04938 Eigenvalues --- 0.05187 0.05246 0.05743 0.05913 0.06426 Eigenvalues --- 0.06815 0.07163 0.08899 0.09285 0.11252 Eigenvalues --- 0.11861 0.12443 0.12617 0.15479 0.16311 Eigenvalues --- 0.18365 0.18743 0.23370 0.24271 0.26918 Eigenvalues --- 0.27589 0.29673 0.30154 0.30789 0.32285 Eigenvalues --- 0.32448 0.32889 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38196 0.38373 Eigenvalues --- 0.41343 0.41750 0.43952 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56532 -0.56532 0.16972 -0.16972 -0.14496 D35 D15 D19 R5 D71 1 0.14496 0.11836 -0.11836 0.11428 0.11058 RFO step: Lambda0=4.935830477D-08 Lambda=-2.45997134D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045135 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R2 2.07622 0.00001 0.00000 -0.00004 -0.00004 2.07618 R3 2.69184 -0.00002 0.00000 -0.00004 -0.00004 2.69179 R4 2.69184 -0.00002 0.00000 -0.00004 -0.00004 2.69179 R5 2.62510 0.00000 0.00000 0.00015 0.00015 2.62525 R6 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R7 2.63220 0.00001 0.00000 0.00001 0.00001 2.63220 R8 4.37619 0.00003 0.00000 -0.00029 -0.00029 4.37590 R9 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R10 2.63220 0.00001 0.00000 0.00001 0.00001 2.63220 R11 4.37619 0.00003 0.00000 -0.00029 -0.00029 4.37590 R12 4.43860 0.00001 0.00000 0.00253 0.00253 4.44113 R13 4.43860 0.00001 0.00000 0.00253 0.00253 4.44113 R14 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R15 2.62021 0.00000 0.00000 0.00009 0.00009 2.62029 R16 2.86312 0.00000 0.00000 0.00004 0.00004 2.86317 R17 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R18 2.66032 0.00001 0.00000 -0.00004 -0.00004 2.66027 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.62021 0.00000 0.00000 0.00009 0.00009 2.62029 R21 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R22 2.86312 0.00000 0.00000 0.00004 0.00004 2.86317 R23 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R24 2.07026 0.00001 0.00000 0.00003 0.00003 2.07028 R25 2.94455 0.00000 0.00000 -0.00001 -0.00001 2.94454 R26 2.07026 0.00001 0.00000 0.00003 0.00003 2.07028 R27 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A1 1.92079 0.00001 0.00000 0.00012 0.00012 1.92092 A2 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A3 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A4 1.91799 -0.00001 0.00000 -0.00011 -0.00011 1.91789 A5 1.91799 -0.00001 0.00000 -0.00011 -0.00011 1.91789 A6 1.87428 0.00002 0.00000 0.00004 0.00004 1.87432 A7 2.21878 0.00000 0.00000 -0.00025 -0.00025 2.21853 A8 1.90231 0.00000 0.00000 -0.00003 -0.00003 1.90228 A9 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A10 1.99458 0.00000 0.00000 -0.00006 -0.00006 1.99452 A11 1.54421 0.00000 0.00000 -0.00007 -0.00007 1.54413 A12 1.86487 0.00001 0.00000 0.00070 0.00070 1.86557 A13 2.21878 0.00000 0.00000 -0.00025 -0.00025 2.21853 A14 1.90231 0.00000 0.00000 -0.00003 -0.00003 1.90228 A15 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A16 1.99458 0.00000 0.00000 -0.00006 -0.00006 1.99452 A17 1.54421 0.00000 0.00000 -0.00007 -0.00007 1.54413 A18 1.86487 0.00001 0.00000 0.00070 0.00070 1.86557 A19 1.82338 0.00002 0.00000 0.00061 0.00061 1.82399 A20 1.82338 0.00002 0.00000 0.00061 0.00061 1.82399 A21 1.05622 0.00000 0.00000 -0.00068 -0.00068 1.05554 A22 1.86548 -0.00001 0.00000 -0.00004 -0.00004 1.86544 A23 1.86548 -0.00001 0.00000 -0.00004 -0.00004 1.86544 A24 1.73916 0.00000 0.00000 0.00008 0.00008 1.73924 A25 1.72746 0.00000 0.00000 -0.00013 -0.00013 1.72734 A26 1.63541 0.00000 0.00000 0.00038 0.00038 1.63578 A27 2.08082 0.00000 0.00000 -0.00001 0.00000 2.08081 A28 2.01649 0.00000 0.00000 -0.00005 -0.00005 2.01644 A29 2.09886 0.00000 0.00000 -0.00009 -0.00009 2.09878 A30 2.09938 0.00000 0.00000 0.00001 0.00001 2.09938 A31 2.06744 0.00000 0.00000 -0.00002 -0.00002 2.06741 A32 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A33 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A34 2.06744 0.00000 0.00000 -0.00002 -0.00002 2.06741 A35 2.09938 0.00000 0.00000 0.00001 0.00001 2.09938 A36 1.72746 0.00000 0.00000 -0.00013 -0.00013 1.72734 A37 1.73916 0.00000 0.00000 0.00008 0.00008 1.73924 A38 1.63541 0.00000 0.00000 0.00038 0.00038 1.63578 A39 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A40 2.09886 0.00000 0.00000 -0.00009 -0.00009 2.09878 A41 2.01649 0.00000 0.00000 -0.00005 -0.00005 2.01644 A42 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A43 1.91094 0.00000 0.00000 0.00006 0.00006 1.91100 A44 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A45 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A46 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A47 1.94894 0.00000 0.00000 -0.00002 -0.00002 1.94893 A48 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 A49 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A50 1.91094 0.00000 0.00000 0.00006 0.00006 1.91100 A51 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A52 1.94894 0.00000 0.00000 -0.00002 -0.00002 1.94893 A53 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A54 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A55 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 D1 -2.59426 0.00000 0.00000 -0.00026 -0.00026 -2.59452 D2 2.59426 0.00000 0.00000 0.00026 0.00026 2.59452 D3 1.57676 0.00000 0.00000 -0.00030 -0.00030 1.57647 D4 0.48209 0.00000 0.00000 0.00022 0.00022 0.48231 D5 -0.48209 0.00000 0.00000 -0.00022 -0.00022 -0.48231 D6 -1.57676 0.00000 0.00000 0.00030 0.00030 -1.57647 D7 2.24032 0.00000 0.00000 0.00061 0.00061 2.24093 D8 -1.92790 0.00001 0.00000 0.00071 0.00071 -1.92719 D9 0.15786 0.00000 0.00000 0.00054 0.00054 0.15840 D10 -2.24032 0.00000 0.00000 -0.00061 -0.00061 -2.24093 D11 1.92790 -0.00001 0.00000 -0.00071 -0.00071 1.92719 D12 -0.15786 0.00000 0.00000 -0.00054 -0.00054 -0.15840 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.50823 0.00000 0.00000 0.00058 0.00058 -2.50765 D15 1.76600 -0.00001 0.00000 -0.00022 -0.00022 1.76578 D16 2.50823 0.00000 0.00000 -0.00058 -0.00058 2.50765 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.00896 -0.00001 0.00000 -0.00080 -0.00080 -2.00976 D19 -1.76600 0.00001 0.00000 0.00022 0.00022 -1.76578 D20 2.00896 0.00001 0.00000 0.00080 0.00080 2.00976 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.09860 0.00000 0.00000 0.00033 0.00033 0.09893 D23 2.69605 -0.00001 0.00000 -0.00024 -0.00024 2.69580 D24 -1.90999 -0.00001 0.00000 -0.00001 -0.00001 -1.91000 D25 0.98643 0.00000 0.00000 0.00009 0.00009 0.98652 D26 3.11369 0.00000 0.00000 0.00007 0.00007 3.11376 D27 -1.13286 0.00000 0.00000 0.00012 0.00012 -1.13274 D28 -1.25660 0.00000 0.00000 0.00038 0.00038 -1.25622 D29 0.87066 0.00000 0.00000 0.00036 0.00036 0.87103 D30 2.90730 0.00000 0.00000 0.00041 0.00041 2.90771 D31 3.02041 0.00000 0.00000 0.00039 0.00039 3.02080 D32 -1.13552 0.00000 0.00000 0.00037 0.00037 -1.13514 D33 0.90112 0.00000 0.00000 0.00042 0.00042 0.90154 D34 -0.09860 0.00000 0.00000 -0.00033 -0.00033 -0.09893 D35 -2.69605 0.00001 0.00000 0.00024 0.00024 -2.69580 D36 1.90999 0.00001 0.00000 0.00001 0.00001 1.91000 D37 -3.11369 0.00000 0.00000 -0.00007 -0.00007 -3.11376 D38 -0.98643 0.00000 0.00000 -0.00009 -0.00009 -0.98652 D39 1.13286 0.00000 0.00000 -0.00012 -0.00012 1.13274 D40 -0.87066 0.00000 0.00000 -0.00036 -0.00036 -0.87103 D41 1.25660 0.00000 0.00000 -0.00038 -0.00038 1.25622 D42 -2.90730 0.00000 0.00000 -0.00041 -0.00041 -2.90771 D43 1.13552 0.00000 0.00000 -0.00037 -0.00037 1.13514 D44 -3.02041 0.00000 0.00000 -0.00039 -0.00039 -3.02080 D45 -0.90112 0.00000 0.00000 -0.00042 -0.00042 -0.90154 D46 -1.26883 -0.00001 0.00000 0.00106 0.00106 -1.26778 D47 0.45310 0.00000 0.00000 0.00132 0.00132 0.45443 D48 1.26883 0.00001 0.00000 -0.00106 -0.00106 1.26778 D49 -0.45310 0.00000 0.00000 -0.00132 -0.00132 -0.45443 D50 -1.76007 0.00000 0.00000 0.00015 0.00015 -1.75993 D51 1.13873 0.00000 0.00000 0.00010 0.00010 1.13883 D52 0.09738 0.00000 0.00000 0.00016 0.00016 0.09754 D53 2.99618 0.00000 0.00000 0.00012 0.00012 2.99630 D54 2.78370 0.00000 0.00000 -0.00020 -0.00020 2.78350 D55 -0.60068 0.00000 0.00000 -0.00024 -0.00024 -0.60093 D56 -1.22235 0.00000 0.00000 0.00017 0.00017 -1.22219 D57 0.95846 0.00000 0.00000 0.00018 0.00018 0.95864 D58 2.95563 0.00000 0.00000 0.00019 0.00019 2.95582 D59 -3.01190 0.00000 0.00000 -0.00010 -0.00010 -3.01200 D60 -0.83108 0.00000 0.00000 -0.00009 -0.00009 -0.83118 D61 1.16608 0.00000 0.00000 -0.00008 -0.00008 1.16600 D62 0.56898 0.00000 0.00000 0.00023 0.00023 0.56921 D63 2.74979 0.00000 0.00000 0.00024 0.00024 2.75003 D64 -1.53623 0.00000 0.00000 0.00026 0.00026 -1.53597 D65 -2.90007 0.00000 0.00000 0.00004 0.00004 -2.90002 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90002 D69 -1.13873 0.00000 0.00000 -0.00010 -0.00010 -1.13883 D70 -2.99618 0.00000 0.00000 -0.00012 -0.00012 -2.99630 D71 0.60068 0.00000 0.00000 0.00024 0.00024 0.60093 D72 1.76007 0.00000 0.00000 -0.00015 -0.00015 1.75993 D73 -0.09738 0.00000 0.00000 -0.00016 -0.00016 -0.09754 D74 -2.78370 0.00000 0.00000 0.00020 0.00020 -2.78350 D75 -2.95563 0.00000 0.00000 -0.00019 -0.00019 -2.95582 D76 -0.95846 0.00000 0.00000 -0.00018 -0.00018 -0.95864 D77 1.22235 0.00000 0.00000 -0.00017 -0.00017 1.22219 D78 1.53623 0.00000 0.00000 -0.00025 -0.00025 1.53597 D79 -2.74979 0.00000 0.00000 -0.00024 -0.00024 -2.75003 D80 -0.56898 0.00000 0.00000 -0.00023 -0.00023 -0.56921 D81 -1.16608 0.00000 0.00000 0.00008 0.00008 -1.16600 D82 0.83108 0.00000 0.00000 0.00009 0.00009 0.83118 D83 3.01190 0.00000 0.00000 0.00010 0.00010 3.01200 D84 1.77253 -0.00001 0.00000 -0.00129 -0.00129 1.77124 D85 -2.49093 -0.00001 0.00000 -0.00130 -0.00130 -2.49223 D86 -0.41902 0.00000 0.00000 -0.00130 -0.00130 -0.42031 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 -2.15994 0.00001 0.00000 -0.00005 -0.00005 -2.15999 D89 2.08924 0.00000 0.00000 -0.00005 -0.00005 2.08918 D90 -2.08923 0.00000 0.00000 0.00005 0.00005 -2.08918 D91 2.03401 0.00000 0.00000 0.00000 0.00000 2.03401 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 2.15994 -0.00001 0.00000 0.00005 0.00005 2.15999 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 -2.03401 0.00000 0.00000 0.00000 0.00000 -2.03401 D96 -1.77253 0.00001 0.00000 0.00129 0.00129 -1.77124 D97 0.41902 0.00000 0.00000 0.00130 0.00130 0.42031 D98 2.49093 0.00001 0.00000 0.00130 0.00130 2.49223 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001723 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-9.831938D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4245 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4245 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3891 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,16) 2.3158 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,10) 2.3158 -DE/DX = 0.0 ! ! R12 R(7,20) 2.3488 -DE/DX = 0.0 ! ! R13 R(7,22) 2.3488 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,21) 1.5151 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0883 -DE/DX = 0.0 ! ! R18 R(12,14) 1.4078 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3866 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0891 -DE/DX = 0.0 ! ! R22 R(16,18) 1.5151 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0989 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0955 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0989 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0534 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.786 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.786 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.893 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.893 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3882 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1269 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9943 -DE/DX = 0.0 ! ! A9 A(3,2,16) 106.8165 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2811 -DE/DX = 0.0 ! ! A11 A(5,2,16) 88.4766 -DE/DX = 0.0 ! ! A12 A(9,2,16) 106.8493 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1269 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9943 -DE/DX = 0.0 ! ! A15 A(2,3,10) 106.8165 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2811 -DE/DX = 0.0 ! ! A17 A(6,3,10) 88.4766 -DE/DX = 0.0 ! ! A18 A(8,3,10) 106.8493 -DE/DX = 0.0 ! ! A19 A(1,7,20) 104.4719 -DE/DX = 0.0 ! ! A20 A(1,7,22) 104.4719 -DE/DX = 0.0 ! ! A21 A(20,7,22) 60.5167 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8841 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8841 -DE/DX = 0.0 ! ! A24 A(3,10,11) 99.6464 -DE/DX = 0.0 ! ! A25 A(3,10,12) 98.9763 -DE/DX = 0.0 ! ! A26 A(3,10,21) 93.7019 -DE/DX = 0.0 ! ! A27 A(11,10,12) 119.2221 -DE/DX = 0.0 ! ! A28 A(11,10,21) 115.5362 -DE/DX = 0.0 ! ! A29 A(12,10,21) 120.2561 -DE/DX = 0.0 ! ! A30 A(10,12,13) 120.2853 -DE/DX = 0.0 ! ! A31 A(10,12,14) 118.4553 -DE/DX = 0.0 ! ! A32 A(13,12,14) 119.7783 -DE/DX = 0.0 ! ! A33 A(12,14,15) 119.7783 -DE/DX = 0.0 ! ! A34 A(12,14,16) 118.4553 -DE/DX = 0.0 ! ! A35 A(15,14,16) 120.2853 -DE/DX = 0.0 ! ! A36 A(2,16,14) 98.9763 -DE/DX = 0.0 ! ! A37 A(2,16,17) 99.6464 -DE/DX = 0.0 ! ! A38 A(2,16,18) 93.7019 -DE/DX = 0.0 ! ! A39 A(14,16,17) 119.2221 -DE/DX = 0.0 ! ! A40 A(14,16,18) 120.2561 -DE/DX = 0.0 ! ! A41 A(17,16,18) 115.5362 -DE/DX = 0.0 ! ! A42 A(16,18,19) 107.6878 -DE/DX = 0.0 ! ! A43 A(16,18,20) 109.4887 -DE/DX = 0.0 ! ! A44 A(16,18,21) 112.7314 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6688 -DE/DX = 0.0 ! ! A46 A(19,18,21) 109.2785 -DE/DX = 0.0 ! ! A47 A(20,18,21) 111.6662 -DE/DX = 0.0 ! ! A48 A(7,20,18) 123.5187 -DE/DX = 0.0 ! ! A49 A(10,21,18) 112.7314 -DE/DX = 0.0 ! ! A50 A(10,21,22) 109.4887 -DE/DX = 0.0 ! ! A51 A(10,21,23) 107.6878 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.6662 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2785 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6688 -DE/DX = 0.0 ! ! A55 A(7,22,21) 123.5187 -DE/DX = 0.0 ! ! D1 D(4,1,7,20) -148.6401 -DE/DX = 0.0 ! ! D2 D(4,1,7,22) 148.6401 -DE/DX = 0.0 ! ! D3 D(8,1,7,20) 90.3419 -DE/DX = 0.0 ! ! D4 D(8,1,7,22) 27.622 -DE/DX = 0.0 ! ! D5 D(9,1,7,20) -27.622 -DE/DX = 0.0 ! ! D6 D(9,1,7,22) -90.3419 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 128.3609 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -110.4604 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) 9.0447 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -128.3609 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 110.4604 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) -9.0447 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) -143.7109 -DE/DX = 0.0 ! ! D15 D(5,2,3,10) 101.1843 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) 143.7109 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) -115.1048 -DE/DX = 0.0 ! ! D19 D(16,2,3,6) -101.1843 -DE/DX = 0.0 ! ! D20 D(16,2,3,8) 115.1048 -DE/DX = 0.0 ! ! D21 D(16,2,3,10) 0.0 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) 5.6494 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) 154.4723 -DE/DX = 0.0 ! ! D24 D(16,2,9,1) -109.4343 -DE/DX = 0.0 ! ! D25 D(3,2,16,14) 56.5182 -DE/DX = 0.0 ! ! D26 D(3,2,16,17) 178.4012 -DE/DX = 0.0 ! ! D27 D(3,2,16,18) -64.908 -DE/DX = 0.0 ! ! D28 D(5,2,16,14) -71.9978 -DE/DX = 0.0 ! ! D29 D(5,2,16,17) 49.8853 -DE/DX = 0.0 ! ! D30 D(5,2,16,18) 166.576 -DE/DX = 0.0 ! ! D31 D(9,2,16,14) 173.0567 -DE/DX = 0.0 ! ! D32 D(9,2,16,17) -65.0602 -DE/DX = 0.0 ! ! D33 D(9,2,16,18) 51.6305 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) -5.6494 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) -154.4723 -DE/DX = 0.0 ! ! D36 D(10,3,8,1) 109.4342 -DE/DX = 0.0 ! ! D37 D(2,3,10,11) -178.4012 -DE/DX = 0.0 ! ! D38 D(2,3,10,12) -56.5182 -DE/DX = 0.0 ! ! D39 D(2,3,10,21) 64.908 -DE/DX = 0.0 ! ! D40 D(6,3,10,11) -49.8853 -DE/DX = 0.0 ! ! D41 D(6,3,10,12) 71.9978 -DE/DX = 0.0 ! ! D42 D(6,3,10,21) -166.576 -DE/DX = 0.0 ! ! D43 D(8,3,10,11) 65.0602 -DE/DX = 0.0 ! ! D44 D(8,3,10,12) -173.0567 -DE/DX = 0.0 ! ! D45 D(8,3,10,21) -51.6305 -DE/DX = 0.0 ! ! D46 D(1,7,20,18) -72.6988 -DE/DX = 0.0 ! ! D47 D(22,7,20,18) 25.9609 -DE/DX = 0.0 ! ! D48 D(1,7,22,21) 72.6988 -DE/DX = 0.0 ! ! D49 D(20,7,22,21) -25.9609 -DE/DX = 0.0 ! ! D50 D(3,10,12,13) -100.8448 -DE/DX = 0.0 ! ! D51 D(3,10,12,14) 65.2444 -DE/DX = 0.0 ! ! D52 D(11,10,12,13) 5.5793 -DE/DX = 0.0 ! ! D53 D(11,10,12,14) 171.6685 -DE/DX = 0.0 ! ! D54 D(21,10,12,13) 159.4943 -DE/DX = 0.0 ! ! D55 D(21,10,12,14) -34.4165 -DE/DX = 0.0 ! ! D56 D(3,10,21,18) -70.0357 -DE/DX = 0.0 ! ! D57 D(3,10,21,22) 54.9159 -DE/DX = 0.0 ! ! D58 D(3,10,21,23) 169.3449 -DE/DX = 0.0 ! ! D59 D(11,10,21,18) -172.5691 -DE/DX = 0.0 ! ! D60 D(11,10,21,22) -47.6175 -DE/DX = 0.0 ! ! D61 D(11,10,21,23) 66.8115 -DE/DX = 0.0 ! ! D62 D(12,10,21,18) 32.5999 -DE/DX = 0.0 ! ! D63 D(12,10,21,22) 157.5515 -DE/DX = 0.0 ! ! D64 D(12,10,21,23) -88.0195 -DE/DX = 0.0 ! ! D65 D(10,12,14,15) -166.1616 -DE/DX = 0.0 ! ! D66 D(10,12,14,16) 0.0 -DE/DX = 0.0 ! ! D67 D(13,12,14,15) 0.0 -DE/DX = 0.0 ! ! D68 D(13,12,14,16) 166.1616 -DE/DX = 0.0 ! ! D69 D(12,14,16,2) -65.2444 -DE/DX = 0.0 ! ! D70 D(12,14,16,17) -171.6685 -DE/DX = 0.0 ! ! D71 D(12,14,16,18) 34.4165 -DE/DX = 0.0 ! ! D72 D(15,14,16,2) 100.8448 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) -5.5793 -DE/DX = 0.0 ! ! D74 D(15,14,16,18) -159.4943 -DE/DX = 0.0 ! ! D75 D(2,16,18,19) -169.3449 -DE/DX = 0.0 ! ! D76 D(2,16,18,20) -54.9159 -DE/DX = 0.0 ! ! D77 D(2,16,18,21) 70.0357 -DE/DX = 0.0 ! ! D78 D(14,16,18,19) 88.0194 -DE/DX = 0.0 ! ! D79 D(14,16,18,20) -157.5516 -DE/DX = 0.0 ! ! D80 D(14,16,18,21) -32.6 -DE/DX = 0.0 ! ! D81 D(17,16,18,19) -66.8115 -DE/DX = 0.0 ! ! D82 D(17,16,18,20) 47.6175 -DE/DX = 0.0 ! ! D83 D(17,16,18,21) 172.569 -DE/DX = 0.0 ! ! D84 D(16,18,20,7) 101.5584 -DE/DX = 0.0 ! ! D85 D(19,18,20,7) -142.7197 -DE/DX = 0.0 ! ! D86 D(21,18,20,7) -24.008 -DE/DX = 0.0 ! ! D87 D(16,18,21,10) 0.0 -DE/DX = 0.0 ! ! D88 D(16,18,21,22) -123.7555 -DE/DX = 0.0 ! ! D89 D(16,18,21,23) 119.7044 -DE/DX = 0.0 ! ! D90 D(19,18,21,10) -119.7043 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 116.5402 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) 0.0 -DE/DX = 0.0 ! ! D93 D(20,18,21,10) 123.7555 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 0.0 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -116.5401 -DE/DX = 0.0 ! ! D96 D(10,21,22,7) -101.5585 -DE/DX = 0.0 ! ! D97 D(18,21,22,7) 24.0079 -DE/DX = 0.0 ! ! D98 D(23,21,22,7) 142.7197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202042 0.285451 -0.023447 2 6 0 0.488909 0.980028 -1.357622 3 6 0 0.488910 -0.409117 -1.357626 4 1 0 -2.278860 0.285450 -0.238110 5 1 0 0.768663 1.630248 -2.169687 6 1 0 0.768666 -1.059332 -2.169694 7 1 0 -1.034351 0.285448 1.062369 8 8 0 -0.593870 -0.862472 -0.607813 9 8 0 -0.593872 1.433378 -0.607807 10 6 0 2.404928 -1.079091 -0.242792 11 1 0 2.302607 -2.159245 -0.336988 12 6 0 3.347336 -0.418432 -1.016050 13 1 0 3.913068 -0.958928 -1.772492 14 6 0 3.347335 0.989348 -1.016046 15 1 0 3.913065 1.529849 -1.772486 16 6 0 2.404925 1.650001 -0.242786 17 1 0 2.302601 2.730155 -0.336977 18 6 0 1.957576 1.064546 1.081090 19 1 0 2.646583 1.427354 1.856455 20 1 0 0.974526 1.469014 1.346061 21 6 0 1.957577 -0.493644 1.081086 22 1 0 0.974528 -0.898114 1.346055 23 1 0 2.646585 -0.856454 1.856450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263134 0.000000 3 C 2.263134 1.389144 0.000000 4 H 1.098006 3.065337 3.065337 0.000000 5 H 3.209129 1.077264 2.212852 3.850567 0.000000 6 H 3.209129 2.212852 1.077264 3.850567 2.689581 7 H 1.098688 2.942638 2.942638 1.800013 3.937706 8 O 1.424459 2.264825 1.392898 2.072099 3.241852 9 O 1.424459 1.392898 2.264825 2.072099 2.082001 10 C 3.862683 3.025549 2.315781 4.878510 3.705510 11 H 4.284554 3.766461 2.719218 5.193856 4.480181 12 C 4.709305 3.200464 2.878777 5.723174 3.489631 13 H 5.547250 3.956833 3.492744 6.499444 4.092540 14 C 4.709305 2.878777 3.200464 5.723174 2.896755 15 H 5.547250 3.492744 3.956833 6.499444 3.170980 16 C 3.862682 2.315781 3.025548 4.878510 2.527982 17 H 4.284554 2.719217 3.766460 5.193856 2.630891 18 C 3.436593 2.848059 3.205619 4.504960 3.507290 19 H 4.432819 3.896916 4.284681 5.472763 4.447198 20 H 2.830869 2.790132 3.327629 3.807222 3.525459 21 C 3.436593 3.205619 2.848060 4.504960 4.061030 22 H 2.830869 3.327629 2.790131 3.807221 4.335371 23 H 4.432819 4.284681 3.896916 5.472763 5.091175 6 7 8 9 10 6 H 0.000000 7 H 3.937706 0.000000 8 O 2.082001 2.073946 0.000000 9 O 3.241852 2.073946 2.295850 0.000000 10 C 2.527982 3.923525 3.028688 3.929190 0.000000 11 H 2.630892 4.366922 3.185050 4.622756 1.089071 12 C 2.896755 4.900454 3.987096 4.373669 1.386554 13 H 3.170980 5.836254 4.655993 5.233749 2.151489 14 C 3.489631 4.900454 4.373669 3.987096 2.400935 15 H 4.092539 5.836253 5.233749 4.655992 3.379498 16 C 3.705510 3.923525 3.929190 3.028688 2.729092 17 H 4.480181 4.366922 4.622755 3.185049 3.811784 18 C 4.061030 3.091758 3.616029 3.081931 2.558900 19 H 5.091175 3.934946 4.670809 4.071017 3.278339 20 H 4.335371 2.348807 3.422472 2.505742 3.326160 21 C 3.507290 3.091758 3.081931 3.616029 1.515099 22 H 3.525459 2.348806 2.505742 3.422471 2.145514 23 H 4.447199 3.934945 4.071017 4.670809 2.124802 11 12 13 14 15 11 H 0.000000 12 C 2.140798 0.000000 13 H 2.468809 1.088299 0.000000 14 C 3.386179 1.407779 2.165189 0.000000 15 H 4.273598 2.165189 2.488777 1.088299 0.000000 16 C 3.811784 2.400935 3.379498 1.386554 2.151490 17 H 4.889400 3.386179 4.273598 2.140798 2.468809 18 C 3.538760 2.920386 4.007659 2.516956 3.490465 19 H 4.218200 3.485579 4.524111 2.989008 3.844957 20 H 4.214346 3.843468 4.924967 3.382285 4.285330 21 C 2.214545 2.516956 3.490465 2.920386 4.007659 22 H 2.487344 3.382285 4.285330 3.843468 4.924967 23 H 2.574249 2.989008 3.844958 3.485580 4.524112 16 17 18 19 20 16 C 0.000000 17 H 1.089071 0.000000 18 C 1.515099 2.214545 0.000000 19 H 2.124802 2.574249 1.098887 0.000000 20 H 2.145514 2.487344 1.095532 1.748718 0.000000 21 C 2.558900 3.538760 1.558190 2.183153 2.211024 22 H 3.326160 4.214346 2.211024 2.909309 2.367128 23 H 3.278339 4.218200 2.183153 2.283808 2.909309 21 22 23 21 C 0.000000 22 H 1.095532 0.000000 23 H 1.098887 1.748718 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 -2.403609 0.000000 0.418584 2 6 0 -0.758339 0.694572 -0.971536 3 6 0 -0.758339 -0.694572 -0.971536 4 1 0 -3.487018 0.000000 0.240145 5 1 0 -0.505968 1.344791 -1.792525 6 1 0 -0.505968 -1.344790 -1.792526 7 1 0 -2.199607 0.000000 1.498167 8 8 0 -1.815372 -1.147925 -0.185841 9 8 0 -1.815372 1.147925 -0.185840 10 6 0 1.193978 -1.364546 0.078433 11 1 0 1.088555 -2.444700 -0.012277 12 6 0 2.109932 -0.703889 -0.725987 13 1 0 2.649983 -1.244388 -1.500971 14 6 0 2.109932 0.703890 -0.725987 15 1 0 2.649983 1.244389 -1.500970 16 6 0 1.193977 1.364546 0.078434 17 1 0 1.088554 2.444700 -0.012276 18 6 0 0.791265 0.779095 1.416565 19 1 0 1.505882 1.141903 2.168393 20 1 0 -0.182348 1.183564 1.714345 21 6 0 0.791265 -0.779095 1.416565 22 1 0 -0.182348 -1.183564 1.714344 23 1 0 1.505881 -1.141904 2.168393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101342 1.0129989 0.9488837 ********************************************************************** 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 -- -19.17683 -19.17683 -10.29231 -10.23859 -10.23800 Alpha occ. eigenvalues -- -10.18642 -10.18640 -10.18036 -10.18018 -10.16936 Alpha occ. eigenvalues -- -10.16885 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60400 Alpha occ. eigenvalues -- -0.58467 -0.53238 -0.51156 -0.49417 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44352 -0.44106 -0.40558 -0.39791 Alpha occ. eigenvalues -- -0.38962 -0.38414 -0.37331 -0.35526 -0.34883 Alpha occ. eigenvalues -- -0.32855 -0.31941 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00700 0.01023 0.08383 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12245 0.12317 0.13517 0.14425 0.14525 Alpha virt. eigenvalues -- 0.16393 0.17144 0.17766 0.19268 0.19776 Alpha virt. eigenvalues -- 0.20301 0.22894 0.23614 0.24277 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31367 0.32664 0.37018 0.43219 Alpha virt. eigenvalues -- 0.47397 0.47803 0.49138 0.50834 0.52319 Alpha virt. eigenvalues -- 0.54656 0.54790 0.54867 0.56892 0.57934 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61827 0.63629 0.66308 Alpha virt. eigenvalues -- 0.67866 0.71279 0.72291 0.74094 0.75188 Alpha virt. eigenvalues -- 0.77537 0.79575 0.79883 0.81073 0.82850 Alpha virt. eigenvalues -- 0.84231 0.85443 0.86446 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88521 0.88710 0.89804 0.91389 0.93717 Alpha virt. eigenvalues -- 0.94032 0.95131 1.00785 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02735 1.09219 1.09927 1.11416 1.14931 Alpha virt. eigenvalues -- 1.15193 1.18966 1.20408 1.25124 1.26441 Alpha virt. eigenvalues -- 1.36737 1.37045 1.39838 1.42707 1.43213 Alpha virt. eigenvalues -- 1.43859 1.47572 1.49212 1.52643 1.58530 Alpha virt. eigenvalues -- 1.64000 1.66099 1.72044 1.72338 1.75850 Alpha virt. eigenvalues -- 1.77095 1.79420 1.86005 1.87782 1.88540 Alpha virt. eigenvalues -- 1.90837 1.93573 1.95827 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98108 2.00053 2.01943 2.04145 2.08895 Alpha virt. eigenvalues -- 2.12023 2.14087 2.16025 2.23011 2.25484 Alpha virt. eigenvalues -- 2.26198 2.27989 2.29201 2.30974 2.31861 Alpha virt. eigenvalues -- 2.37124 2.40155 2.43454 2.44812 2.45150 Alpha virt. eigenvalues -- 2.48404 2.52232 2.54540 2.59901 2.62749 Alpha virt. eigenvalues -- 2.64524 2.67568 2.69302 2.69445 2.73618 Alpha virt. eigenvalues -- 2.76591 2.80409 2.86694 2.87989 2.94461 Alpha virt. eigenvalues -- 3.10584 3.13132 4.00634 4.10604 4.12767 Alpha virt. eigenvalues -- 4.25191 4.26807 4.36216 4.37014 4.44863 Alpha virt. eigenvalues -- 4.48931 4.64969 4.87480 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17683 -10.29231 -10.23859 -10.23800 1 1 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 2 2S 0.00000 0.00035 0.04864 -0.00058 0.00000 3 2PX 0.00000 0.00016 0.00077 0.00008 0.00000 4 2PY -0.00042 0.00000 0.00000 0.00000 0.00008 5 2PZ 0.00000 -0.00021 -0.00067 -0.00010 0.00000 6 3S 0.00000 -0.00286 -0.01350 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0.56870 63 4XX 0.00127 64 4YY -0.00122 65 4ZZ -0.00483 66 4XY 0.00765 67 4XZ 0.00371 68 4YZ 0.00696 69 9 O 1S 1.99234 70 2S 0.89931 71 2PX 0.93709 72 2PY 0.96356 73 2PZ 1.01225 74 3S 1.00627 75 3PX 0.52130 76 3PY 0.55960 77 3PZ 0.56870 78 4XX 0.00127 79 4YY -0.00122 80 4ZZ -0.00483 81 4XY 0.00765 82 4XZ 0.00371 83 4YZ 0.00696 84 10 C 1S 1.99262 85 2S 0.70384 86 2PX 0.61247 87 2PY 0.72536 88 2PZ 0.68236 89 3S 0.59615 90 3PX 0.32754 91 3PY 0.24310 92 3PZ 0.25808 93 4XX -0.01514 94 4YY 0.01157 95 4ZZ -0.00537 96 4XY 0.00395 97 4XZ 0.00662 98 4YZ 0.00631 99 11 H 1S 0.53359 100 2S 0.34361 101 12 C 1S 1.99191 102 2S 0.70501 103 2PX 0.64904 104 2PY 0.74795 105 2PZ 0.68308 106 3S 0.50000 107 3PX 0.32184 108 3PY 0.20202 109 3PZ 0.30122 110 4XX -0.01175 111 4YY 0.00155 112 4ZZ -0.00529 113 4XY 0.00869 114 4XZ 0.00540 115 4YZ 0.00996 116 13 H 1S 0.53307 117 2S 0.35111 118 14 C 1S 1.99191 119 2S 0.70501 120 2PX 0.64904 121 2PY 0.74795 122 2PZ 0.68308 123 3S 0.50000 124 3PX 0.32184 125 3PY 0.20202 126 3PZ 0.30122 127 4XX -0.01175 128 4YY 0.00155 129 4ZZ -0.00529 130 4XY 0.00869 131 4XZ 0.00540 132 4YZ 0.00996 133 15 H 1S 0.53307 134 2S 0.35111 135 16 C 1S 1.99262 136 2S 0.70384 137 2PX 0.61247 138 2PY 0.72536 139 2PZ 0.68236 140 3S 0.59615 141 3PX 0.32754 142 3PY 0.24310 143 3PZ 0.25808 144 4XX -0.01514 145 4YY 0.01157 146 4ZZ -0.00537 147 4XY 0.00395 148 4XZ 0.00662 149 4YZ 0.00631 150 17 H 1S 0.53359 151 2S 0.34361 152 18 C 1S 1.99220 153 2S 0.68131 154 2PX 0.72501 155 2PY 0.68460 156 2PZ 0.69615 157 3S 0.58936 158 3PX 0.33284 159 3PY 0.27008 160 3PZ 0.28730 161 4XX 0.00505 162 4YY -0.00217 163 4ZZ -0.00061 164 4XY 0.00716 165 4XZ 0.00968 166 4YZ 0.00762 167 19 H 1S 0.52953 168 2S 0.32409 169 20 H 1S 0.53199 170 2S 0.32143 171 21 C 1S 1.99220 172 2S 0.68131 173 2PX 0.72501 174 2PY 0.68460 175 2PZ 0.69615 176 3S 0.58936 177 3PX 0.33284 178 3PY 0.27008 179 3PZ 0.28730 180 4XX 0.00505 181 4YY -0.00217 182 4ZZ -0.00061 183 4XY 0.00716 184 4XZ 0.00968 185 4YZ 0.00762 186 22 H 1S 0.53199 187 2S 0.32143 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669078 -0.058168 -0.058168 0.366234 0.005649 0.005649 2 C -0.058168 4.923722 0.490351 0.003983 0.381038 -0.042179 3 C -0.058168 0.490351 4.923722 0.003983 -0.042179 0.381038 4 H 0.366234 0.003983 0.003983 0.618331 0.000081 0.000081 5 H 0.005649 0.381038 -0.042179 0.000081 0.540662 -0.000190 6 H 0.005649 -0.042179 0.381038 0.000081 -0.000190 0.540662 7 H 0.360605 0.004889 0.004889 -0.072770 -0.000393 -0.000393 8 O 0.255651 -0.039172 0.230608 -0.035481 0.002500 -0.036729 9 O 0.255651 0.230608 -0.039172 -0.035481 -0.036729 0.002500 10 C 0.000260 -0.006326 0.109560 -0.000074 0.001039 -0.018598 11 H -0.000038 0.001100 -0.008896 0.000000 -0.000033 -0.000381 12 C -0.000126 -0.022833 -0.016892 0.000006 0.002102 -0.004208 13 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 14 C -0.000126 -0.016892 -0.022834 0.000006 -0.004208 0.002102 15 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 16 C 0.000260 0.109560 -0.006326 -0.000074 -0.018598 0.001039 17 H -0.000038 -0.008896 0.001100 0.000000 -0.000381 -0.000033 18 C -0.000450 -0.004110 -0.014431 0.000066 0.000460 0.000286 19 H -0.000014 0.002064 0.000342 -0.000002 -0.000059 0.000003 20 H -0.000297 -0.010529 0.000552 0.000260 0.000523 -0.000050 21 C -0.000450 -0.014431 -0.004110 0.000066 0.000286 0.000460 22 H -0.000297 0.000552 -0.010529 0.000260 -0.000050 0.000523 23 H -0.000014 0.000342 0.002064 -0.000002 0.000003 -0.000059 7 8 9 10 11 12 1 C 0.360605 0.255651 0.255651 0.000260 -0.000038 -0.000126 2 C 0.004889 -0.039172 0.230608 -0.006326 0.001100 -0.022833 3 C 0.004889 0.230608 -0.039172 0.109560 -0.008896 -0.016892 4 H -0.072770 -0.035481 -0.035481 -0.000074 0.000000 0.000006 5 H -0.000393 0.002500 -0.036729 0.001039 -0.000033 0.002102 6 H -0.000393 -0.036729 0.002500 -0.018598 -0.000381 -0.004208 7 H 0.665558 -0.050936 -0.050936 0.000714 0.000009 -0.000062 8 O -0.050936 8.190606 -0.042485 -0.010803 0.000524 0.000580 9 O -0.050936 -0.042485 8.190606 -0.000389 -0.000011 0.000474 10 C 0.000714 -0.010803 -0.000389 4.999204 0.361913 0.553534 11 H 0.000009 0.000524 -0.000011 0.361913 0.613635 -0.042417 12 C -0.000062 0.000580 0.000474 0.553534 -0.042417 4.906173 13 H 0.000000 -0.000014 0.000001 -0.052129 -0.007996 0.367128 14 C -0.000062 0.000474 0.000580 -0.043932 0.007379 0.509842 15 H 0.000000 0.000001 -0.000014 0.006078 -0.000145 -0.051753 16 C 0.000714 -0.000389 -0.010803 -0.022717 0.000137 -0.043932 17 H 0.000009 -0.000011 0.000524 0.000137 -0.000004 0.007379 18 C 0.000525 0.000322 -0.004530 -0.033019 0.005214 -0.031236 19 H 0.000088 -0.000028 0.000030 0.002384 -0.000112 0.001687 20 H -0.001811 0.000125 0.013119 0.001388 -0.000156 0.001074 21 C 0.000525 -0.004530 0.000322 0.374468 -0.051204 -0.023511 22 H -0.001811 0.013119 0.000125 -0.033815 -0.000666 0.003491 23 H 0.000088 0.000030 -0.000028 -0.039428 -0.000655 -0.005861 13 14 15 16 17 18 1 C 0.000000 -0.000126 0.000000 0.000260 -0.000038 -0.000450 2 C -0.000074 -0.016892 0.000631 0.109560 -0.008896 -0.004110 3 C 0.000631 -0.022834 -0.000074 -0.006326 0.001100 -0.014431 4 H 0.000000 0.000006 0.000000 -0.000074 0.000000 0.000066 5 H 0.000020 -0.004208 0.000298 -0.018598 -0.000381 0.000460 6 H 0.000298 0.002102 0.000020 0.001039 -0.000033 0.000286 7 H 0.000000 -0.000062 0.000000 0.000714 0.000009 0.000525 8 O -0.000014 0.000474 0.000001 -0.000389 -0.000011 0.000322 9 O 0.000001 0.000580 -0.000014 -0.010803 0.000524 -0.004530 10 C -0.052129 -0.043932 0.006078 -0.022717 0.000137 -0.033019 11 H -0.007996 0.007379 -0.000145 0.000137 -0.000004 0.005214 12 C 0.367128 0.509842 -0.051753 -0.043932 0.007379 -0.031236 13 H 0.624234 -0.051753 -0.007408 0.006078 -0.000145 -0.000156 14 C -0.051753 4.906173 0.367128 0.553534 -0.042417 -0.023511 15 H -0.007408 0.367128 0.624234 -0.052129 -0.007996 0.005699 16 C 0.006078 0.553534 -0.052129 4.999204 0.361913 0.374468 17 H -0.000145 -0.042417 -0.007996 0.361913 0.613635 -0.051204 18 C -0.000156 -0.023511 0.005699 0.374468 -0.051204 5.060694 19 H -0.000001 -0.005861 -0.000050 -0.039428 -0.000655 0.375813 20 H 0.000017 0.003491 -0.000199 -0.033815 -0.000666 0.352728 21 C 0.005699 -0.031236 -0.000156 -0.033019 0.005214 0.333678 22 H -0.000199 0.001074 0.000017 0.001388 -0.000156 -0.027678 23 H -0.000050 0.001687 -0.000001 0.002384 -0.000112 -0.034055 19 20 21 22 23 1 C -0.000014 -0.000297 -0.000450 -0.000297 -0.000014 2 C 0.002064 -0.010529 -0.014431 0.000552 0.000342 3 C 0.000342 0.000552 -0.004110 -0.010529 0.002064 4 H -0.000002 0.000260 0.000066 0.000260 -0.000002 5 H -0.000059 0.000523 0.000286 -0.000050 0.000003 6 H 0.000003 -0.000050 0.000460 0.000523 -0.000059 7 H 0.000088 -0.001811 0.000525 -0.001811 0.000088 8 O -0.000028 0.000125 -0.004530 0.013119 0.000030 9 O 0.000030 0.013119 0.000322 0.000125 -0.000028 10 C 0.002384 0.001388 0.374468 -0.033815 -0.039428 11 H -0.000112 -0.000156 -0.051204 -0.000666 -0.000655 12 C 0.001687 0.001074 -0.023511 0.003491 -0.005861 13 H -0.000001 0.000017 0.005699 -0.000199 -0.000050 14 C -0.005861 0.003491 -0.031236 0.001074 0.001687 15 H -0.000050 -0.000199 -0.000156 0.000017 -0.000001 16 C -0.039428 -0.033815 -0.033019 0.001388 0.002384 17 H -0.000655 -0.000666 0.005214 -0.000156 -0.000112 18 C 0.375813 0.352728 0.333678 -0.027678 -0.034055 19 H 0.602087 -0.042564 -0.034055 0.004405 -0.012449 20 H -0.042564 0.605913 -0.027678 -0.012413 0.004405 21 C -0.034055 -0.027678 5.060694 0.352728 0.375813 22 H 0.004405 -0.012413 0.352728 0.605913 -0.042564 23 H -0.012449 0.004405 0.375813 -0.042564 0.602087 Mulliken charges: 1 1 C 0.199147 2 C 0.074771 3 C 0.074771 4 H 0.150525 5 H 0.168160 6 H 0.168160 7 H 0.140559 8 O -0.473964 9 O -0.473964 10 C -0.149449 11 H 0.122803 12 C -0.110640 13 H 0.115819 14 C -0.110640 15 H 0.115819 16 C -0.149449 17 H 0.122803 18 C -0.285572 19 H 0.146376 20 H 0.146582 21 C -0.285572 22 H 0.146582 23 H 0.146376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490230 2 C 0.242930 3 C 0.242930 8 O -0.473964 9 O -0.473964 10 C -0.026646 12 C 0.005179 14 C 0.005179 16 C -0.026646 18 C 0.007386 21 C 0.007386 APT charges: 1 1 C 0.788371 2 C 0.345472 3 C 0.345472 4 H -0.078382 5 H 0.008269 6 H 0.008269 7 H -0.070639 8 O -0.678332 9 O -0.678332 10 C 0.123485 11 H -0.027063 12 C -0.099190 13 H 0.001907 14 C -0.099190 15 H 0.001907 16 C 0.123485 17 H -0.027063 18 C 0.068885 19 H -0.041873 20 H -0.021235 21 C 0.068885 22 H -0.021235 23 H -0.041873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639350 2 C 0.353741 3 C 0.353741 8 O -0.678332 9 O -0.678332 10 C 0.096421 12 C -0.097282 14 C -0.097283 16 C 0.096422 18 C 0.005777 21 C 0.005777 Electronic spatial extent (au): = 1462.6308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2917 Y= 0.0000 Z= -0.2509 Tot= 0.3847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0625 YY= -66.2559 ZZ= -61.0979 XY= 0.0000 XZ= -2.5947 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5904 YY= -1.7838 ZZ= 3.3742 XY= 0.0000 XZ= -2.5947 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3172 YYY= 0.0000 ZZZ= -4.5888 XYY= 4.5831 XXY= 0.0000 XXZ= 2.3150 XZZ= -4.2933 YZZ= 0.0000 YYZ= -4.6330 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.0954 YYYY= -454.0209 ZZZZ= -400.7570 XXXY= 0.0000 XXXZ= -25.2736 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4328 ZZZY= 0.0000 XXYY= -270.2545 XXZZ= -230.4221 YYZZ= -137.0069 XXYZ= 0.0000 YYXZ= -2.4779 ZZXY= 0.0000 N-N= 6.505669223032D+02 E-N=-2.466102922983D+03 KE= 4.958571262981D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176834 29.026206 2 O -19.176830 29.026295 3 O -10.292306 15.888381 4 O -10.238586 15.880965 5 O -10.238004 15.892086 6 O -10.186423 15.890009 7 O -10.186401 15.884500 8 O -10.180357 15.882764 9 O -10.180181 15.889177 10 O -10.169356 15.876086 11 O -10.168854 15.885788 12 O -1.107164 2.296496 13 O -1.013190 2.785721 14 O -0.829079 1.400567 15 O -0.765913 1.721708 16 O -0.733692 1.473751 17 O -0.728679 1.513980 18 O -0.643763 1.895250 19 O -0.614532 1.756506 20 O -0.603995 1.457195 21 O -0.584669 1.408493 22 O -0.532380 1.336138 23 O -0.511560 1.178497 24 O -0.494170 0.996020 25 O -0.470186 1.352511 26 O -0.446722 1.573916 27 O -0.443522 1.145956 28 O -0.441060 1.571190 29 O -0.405581 1.357400 30 O -0.397912 1.213044 31 O -0.389625 1.719807 32 O -0.384140 1.292048 33 O -0.373306 1.574190 34 O -0.355256 2.367773 35 O -0.348834 1.413424 36 O -0.328552 1.795912 37 O -0.319412 1.471034 38 O -0.317079 1.391272 39 O -0.286264 1.368274 40 O -0.198003 1.279363 41 O -0.185588 1.798871 42 V -0.006997 1.479281 43 V 0.010234 1.673670 44 V 0.083828 0.940309 45 V 0.112332 0.984845 46 V 0.119129 1.771314 47 V 0.122445 1.841455 48 V 0.123166 0.999861 49 V 0.135174 1.073625 50 V 0.144251 1.535406 51 V 0.145253 1.041362 52 V 0.163926 1.653166 53 V 0.171437 1.388938 54 V 0.177665 1.367834 55 V 0.192677 1.271058 56 V 0.197764 2.352881 57 V 0.203010 1.219761 58 V 0.228941 1.313976 59 V 0.236141 1.143844 60 V 0.242770 1.413399 61 V 0.249121 1.439760 62 V 0.304394 1.683511 63 V 0.313666 1.479550 64 V 0.326636 1.752541 65 V 0.370179 2.525690 66 V 0.432192 1.929730 67 V 0.473972 1.814253 68 V 0.478032 1.842541 69 V 0.491382 1.616210 70 V 0.508337 2.037450 71 V 0.523192 2.094380 72 V 0.546561 2.522393 73 V 0.547896 1.756438 74 V 0.548674 2.107035 75 V 0.568918 2.371174 76 V 0.579341 2.172061 77 V 0.607442 2.323948 78 V 0.613359 1.951054 79 V 0.618273 1.942642 80 V 0.636293 2.358617 81 V 0.663081 2.521673 82 V 0.678656 2.532194 83 V 0.712789 2.399256 84 V 0.722913 2.418301 85 V 0.740940 2.512456 86 V 0.751880 2.579640 87 V 0.775371 2.174520 88 V 0.795753 2.394497 89 V 0.798831 2.615012 90 V 0.810728 2.532908 91 V 0.828499 2.500824 92 V 0.842306 2.285610 93 V 0.854429 2.765804 94 V 0.864464 2.706909 95 V 0.880609 2.597221 96 V 0.884459 2.489320 97 V 0.885209 2.710523 98 V 0.887098 2.868779 99 V 0.898044 2.577091 100 V 0.913895 2.700475 101 V 0.937171 2.655113 102 V 0.940318 2.589436 103 V 0.951306 2.715703 104 V 1.007853 2.256020 105 V 1.014388 2.336945 106 V 1.022948 2.836623 107 V 1.027353 2.464388 108 V 1.092193 3.075970 109 V 1.099267 2.651359 110 V 1.114162 2.825305 111 V 1.149311 2.616171 112 V 1.151927 3.000521 113 V 1.189658 2.471628 114 V 1.204084 2.548371 115 V 1.251239 2.394754 116 V 1.264406 2.522788 117 V 1.367369 2.620358 118 V 1.370445 2.851603 119 V 1.398384 2.557894 120 V 1.427068 2.655303 121 V 1.432130 2.569554 122 V 1.438586 2.643929 123 V 1.475717 2.604570 124 V 1.492115 2.727480 125 V 1.526434 2.731763 126 V 1.585301 2.729018 127 V 1.639998 2.848133 128 V 1.660990 2.867594 129 V 1.720442 2.847893 130 V 1.723380 2.956056 131 V 1.758496 2.890289 132 V 1.770948 3.083959 133 V 1.794196 3.089655 134 V 1.860048 3.080452 135 V 1.877822 3.223203 136 V 1.885402 3.369251 137 V 1.908369 3.243942 138 V 1.935734 3.247824 139 V 1.958275 3.420328 140 V 1.976520 3.550033 141 V 1.978377 3.707910 142 V 1.981080 3.542511 143 V 2.000526 3.502437 144 V 2.019431 3.665482 145 V 2.041453 3.521707 146 V 2.088950 3.491148 147 V 2.120226 3.689695 148 V 2.140869 3.518159 149 V 2.160248 3.640431 150 V 2.230107 3.505908 151 V 2.254838 3.549517 152 V 2.261982 3.557563 153 V 2.279889 3.600276 154 V 2.292008 3.678884 155 V 2.309737 3.819033 156 V 2.318606 3.601872 157 V 2.371245 3.779410 158 V 2.401551 3.845178 159 V 2.434538 3.875432 160 V 2.448125 3.771249 161 V 2.451496 3.854451 162 V 2.484038 3.927398 163 V 2.522322 3.909026 164 V 2.545400 4.007612 165 V 2.599009 4.362537 166 V 2.627491 4.428112 167 V 2.645236 4.262296 168 V 2.675684 4.223248 169 V 2.693015 4.304454 170 V 2.694448 4.369075 171 V 2.736184 4.291674 172 V 2.765914 4.303052 173 V 2.804085 4.577897 174 V 2.866943 4.486078 175 V 2.879888 4.651916 176 V 2.944613 4.768245 177 V 3.105842 4.916337 178 V 3.131323 4.839093 179 V 4.006337 10.862883 180 V 4.106042 10.794563 181 V 4.127665 10.147732 182 V 4.251905 10.394067 183 V 4.268070 10.250214 184 V 4.362156 10.479707 185 V 4.370139 10.259171 186 V 4.448628 10.340669 187 V 4.489310 10.367692 188 V 4.649692 10.705085 189 V 4.874796 11.553812 Total kinetic energy from orbitals= 4.958571262981D+02 Exact polarizability: 121.164 0.000 96.575 -6.402 0.000 86.085 Approx polarizability: 203.949 0.000 180.119 -8.206 0.000 127.239 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -528.5990 -6.8661 -2.1896 -0.0009 -0.0005 0.0004 Low frequencies --- 12.4061 98.6579 123.9040 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.4939528 5.1113875 8.9512747 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 -- -528.5990 98.6526 123.8998 Red. masses -- 6.9494 4.2687 2.4724 Frc consts -- 1.1441 0.0245 0.0224 IR Inten -- 0.4079 0.0099 10.1135 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 0.15 2 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 3 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 4 1 0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 0.63 5 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 6 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 7 1 0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 0.06 8 8 0.03 0.02 -0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 9 8 0.03 -0.02 -0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 10 6 -0.33 0.08 -0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 11 1 -0.16 0.06 -0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 12 6 -0.01 0.06 -0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 13 1 0.16 -0.01 0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 14 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 15 1 0.16 0.01 0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 16 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 17 1 -0.16 -0.06 -0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 18 6 0.00 0.00 0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 19 1 0.11 0.02 -0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 20 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 21 6 0.00 0.00 0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 22 1 0.03 0.01 0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 23 1 0.11 -0.02 -0.10 0.07 -0.10 0.02 0.06 0.01 0.02 4 5 6 A A A Frequencies -- 135.3168 173.4322 200.5763 Red. masses -- 4.5063 4.0397 1.8509 Frc consts -- 0.0486 0.0716 0.0439 IR Inten -- 0.0261 0.4450 0.0459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.19 0.00 0.16 0.00 0.00 0.00 2 6 -0.06 -0.07 -0.09 -0.02 0.00 -0.09 0.01 0.02 0.00 3 6 0.06 -0.07 0.09 -0.02 0.00 -0.09 -0.01 0.02 0.00 4 1 0.00 -0.06 0.00 0.17 0.00 0.27 0.00 0.05 0.00 5 1 0.09 -0.09 -0.06 -0.09 0.01 -0.10 0.00 0.03 0.01 6 1 -0.09 -0.09 0.06 -0.09 -0.01 -0.10 0.00 0.03 -0.01 7 1 0.00 0.21 0.00 0.30 0.00 0.13 0.00 -0.05 0.00 8 8 0.08 -0.02 0.18 0.12 0.00 0.09 -0.04 0.01 -0.05 9 8 -0.08 -0.02 -0.18 0.12 0.00 0.09 0.04 0.01 0.05 10 6 -0.20 0.07 -0.16 -0.04 0.00 -0.06 0.00 -0.02 0.01 11 1 -0.28 0.08 -0.22 -0.04 0.00 -0.07 -0.03 -0.01 0.02 12 6 -0.08 0.02 -0.08 0.05 0.00 0.06 -0.02 -0.03 -0.02 13 1 -0.16 0.05 -0.15 0.15 0.00 0.13 -0.06 -0.02 -0.06 14 6 0.08 0.02 0.08 0.05 0.00 0.06 0.02 -0.03 0.02 15 1 0.16 0.05 0.15 0.15 0.00 0.13 0.06 -0.02 0.06 16 6 0.20 0.07 0.16 -0.04 0.00 -0.06 0.00 -0.02 -0.01 17 1 0.28 0.08 0.22 -0.04 0.00 -0.07 0.03 -0.01 -0.02 18 6 -0.03 -0.01 0.05 -0.21 0.00 -0.11 -0.16 0.01 -0.05 19 1 -0.20 -0.04 0.23 -0.30 -0.01 -0.02 -0.42 0.21 0.10 20 1 -0.10 -0.05 -0.13 -0.24 0.02 -0.23 -0.31 -0.16 -0.31 21 6 0.03 -0.01 -0.05 -0.21 0.00 -0.11 0.16 0.01 0.05 22 1 0.10 -0.05 0.13 -0.24 -0.02 -0.23 0.31 -0.16 0.31 23 1 0.20 -0.04 -0.23 -0.30 0.01 -0.02 0.42 0.21 -0.10 7 8 9 A A A Frequencies -- 244.2281 278.2722 369.6828 Red. masses -- 6.9646 4.5439 3.0220 Frc consts -- 0.2448 0.2073 0.2433 IR Inten -- 0.3916 0.2562 0.6280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.13 0.00 -0.05 0.00 0.00 0.01 2 6 -0.12 0.25 0.00 0.05 -0.01 -0.12 0.12 0.00 0.16 3 6 0.12 0.25 0.00 0.05 0.01 -0.12 0.12 0.00 0.16 4 1 0.00 -0.35 0.00 0.14 0.00 -0.13 -0.01 0.00 0.07 5 1 -0.22 0.31 0.01 0.08 0.03 -0.07 0.18 -0.01 0.17 6 1 0.22 0.31 -0.01 0.08 -0.03 -0.07 0.18 0.01 0.17 7 1 0.00 0.08 0.00 0.04 0.00 -0.04 0.05 0.00 0.00 8 8 0.31 0.06 0.10 0.17 -0.01 0.01 -0.03 0.01 -0.03 9 8 -0.31 0.06 -0.10 0.17 0.01 0.01 -0.03 -0.01 -0.03 10 6 0.06 -0.10 0.08 -0.05 -0.01 0.10 0.12 -0.01 0.04 11 1 0.00 -0.09 0.06 -0.08 -0.01 0.12 0.20 -0.03 0.08 12 6 0.02 -0.12 0.03 -0.25 0.00 -0.08 -0.04 0.00 -0.12 13 1 0.02 -0.14 0.05 -0.46 0.00 -0.23 -0.15 -0.02 -0.18 14 6 -0.02 -0.12 -0.03 -0.25 0.00 -0.08 -0.04 0.00 -0.12 15 1 -0.02 -0.14 -0.05 -0.46 0.00 -0.23 -0.15 0.02 -0.18 16 6 -0.06 -0.10 -0.08 -0.05 0.01 0.10 0.12 0.01 0.04 17 1 0.00 -0.09 -0.06 -0.08 0.01 0.12 0.20 0.03 0.08 18 6 -0.04 -0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 19 1 -0.05 -0.01 -0.07 0.02 0.01 0.09 -0.32 0.00 0.15 20 1 -0.05 -0.10 -0.05 0.01 0.00 0.14 -0.19 0.01 -0.28 21 6 0.04 -0.08 0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 22 1 0.05 -0.10 0.05 0.01 0.00 0.14 -0.19 -0.01 -0.28 23 1 0.05 -0.01 0.07 0.02 -0.01 0.09 -0.32 0.00 0.15 10 11 12 A A A Frequencies -- 507.8388 539.4473 592.9106 Red. masses -- 4.7151 4.0286 3.8957 Frc consts -- 0.7165 0.6907 0.8069 IR Inten -- 6.5679 0.8314 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 -0.20 0.00 -0.17 0.01 0.00 0.03 0.19 0.00 0.18 3 6 0.20 0.00 0.17 -0.01 0.00 -0.03 -0.19 0.00 -0.18 4 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 5 1 -0.13 0.03 -0.12 0.10 0.05 0.11 0.24 0.04 0.23 6 1 0.13 0.03 0.12 -0.10 0.05 -0.11 -0.24 0.04 -0.23 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 8 8 -0.06 0.03 -0.06 0.01 0.01 0.01 0.05 -0.03 0.06 9 8 0.06 0.03 0.06 -0.01 0.01 -0.01 -0.05 -0.03 -0.06 10 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 -0.11 0.03 0.01 11 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 0.05 0.02 -0.02 12 6 0.14 0.04 0.20 0.21 -0.14 0.00 0.04 0.06 0.16 13 1 0.31 -0.03 0.37 0.45 -0.05 0.11 0.18 -0.04 0.33 14 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.06 -0.16 15 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 -0.18 -0.04 -0.33 16 6 0.11 0.05 0.02 -0.02 -0.03 0.14 0.11 0.03 -0.01 17 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 -0.05 0.02 0.02 18 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 0.01 -0.06 -0.04 19 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 -0.17 -0.03 0.11 20 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 -0.05 -0.08 -0.25 21 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 -0.01 -0.06 0.04 22 1 0.02 -0.10 0.17 0.08 0.09 -0.12 0.05 -0.08 0.25 23 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 0.17 -0.03 -0.11 13 14 15 A A A Frequencies -- 595.6399 707.3293 745.7388 Red. masses -- 5.4305 1.2346 5.6416 Frc consts -- 1.1352 0.3639 1.8485 IR Inten -- 0.8993 31.5597 1.8815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 2 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 3 6 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 4 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 5 1 -0.20 0.00 -0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 6 1 -0.20 0.00 -0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 7 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 8 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 9 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 10 6 0.02 0.31 0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 11 1 0.04 0.30 0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 12 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 13 1 0.03 -0.21 -0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 14 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 15 1 0.03 0.21 -0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 16 6 0.02 -0.31 0.02 0.01 0.05 0.01 0.01 0.01 0.01 17 1 0.04 -0.30 0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 18 6 -0.05 -0.05 0.20 0.00 0.00 0.02 0.02 0.01 0.00 19 1 -0.14 0.11 0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 20 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 21 6 -0.05 0.05 0.20 0.00 0.00 0.02 0.02 -0.01 0.00 22 1 -0.09 -0.04 -0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 23 1 -0.14 -0.11 0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 16 17 18 A A A Frequencies -- 782.7738 811.9743 834.8127 Red. masses -- 1.2026 1.8106 1.4795 Frc consts -- 0.4342 0.7033 0.6075 IR Inten -- 8.7776 0.0029 19.2872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 2 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 3 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 4 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 5 1 0.37 0.21 0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 6 1 0.37 -0.21 0.32 -0.18 0.05 -0.21 0.36 -0.21 0.42 7 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 8 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 9 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 10 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 11 1 0.06 0.03 0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 12 6 -0.03 0.00 -0.03 -0.10 0.04 -0.03 -0.06 0.01 0.00 13 1 0.22 -0.09 0.21 0.15 0.00 0.17 0.14 -0.04 0.18 14 6 -0.03 0.00 -0.03 0.10 0.04 0.03 0.06 0.01 0.00 15 1 0.22 0.09 0.21 -0.15 0.00 -0.17 -0.14 -0.04 -0.18 16 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 17 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.10 18 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 0.02 0.01 0.06 19 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 -0.07 -0.02 0.15 20 1 0.07 0.09 0.16 0.00 0.04 -0.10 -0.03 -0.01 -0.05 21 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 22 1 0.07 -0.09 0.16 0.00 0.04 0.10 0.03 -0.01 0.05 23 1 0.15 0.12 -0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 19 20 21 A A A Frequencies -- 840.1835 855.6593 875.8037 Red. masses -- 2.2495 1.4302 3.2704 Frc consts -- 0.9356 0.6169 1.4780 IR Inten -- 0.0195 0.2015 20.2854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.17 -0.08 3 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.17 0.08 4 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 5 1 -0.04 -0.04 -0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 6 1 -0.04 0.04 -0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 10 6 0.03 -0.08 -0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 11 1 0.01 -0.07 -0.24 0.14 0.03 0.18 0.21 -0.07 0.09 12 6 0.05 -0.01 -0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 13 1 0.03 0.02 -0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 14 6 0.05 0.01 -0.05 0.02 -0.01 0.04 0.04 0.02 0.03 15 1 0.03 -0.02 -0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 16 6 0.03 0.08 -0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 17 1 0.01 0.07 -0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 18 6 -0.11 0.14 0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 19 1 0.21 -0.15 -0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 20 1 0.08 0.41 0.35 0.13 0.18 0.17 0.01 0.04 -0.05 21 6 -0.11 -0.14 0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 22 1 0.08 -0.41 0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 23 1 0.21 0.15 -0.06 0.22 0.31 -0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8143 948.6150 961.8578 Red. masses -- 2.2216 3.1678 1.2944 Frc consts -- 1.1195 1.6795 0.7056 IR Inten -- 0.6121 48.4864 1.5852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 2 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 3 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 4 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 5 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 6 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 7 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 8 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 9 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 10 6 -0.01 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 11 1 -0.05 -0.11 -0.26 -0.06 -0.02 -0.08 0.50 -0.07 0.15 12 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 13 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.24 0.10 -0.20 14 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 15 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.24 -0.10 -0.20 16 6 0.01 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 17 1 0.05 -0.11 0.26 0.06 -0.02 0.08 0.50 0.07 0.15 18 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 19 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 20 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 21 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 22 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 23 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 25 26 27 A A A Frequencies -- 962.4976 1007.0521 1012.0672 Red. masses -- 1.7866 5.4183 1.7598 Frc consts -- 0.9752 3.2376 1.0620 IR Inten -- 12.9406 19.5923 7.3786 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 2 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 0.02 0.02 0.01 3 6 0.01 0.01 0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 4 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 5 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 6 1 0.07 0.04 0.01 0.15 -0.24 -0.08 0.08 -0.01 0.05 7 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 8 8 0.00 -0.02 0.00 -0.05 -0.17 0.02 0.01 -0.01 0.00 9 8 0.00 -0.02 0.00 -0.05 0.17 0.02 -0.01 -0.01 0.00 10 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 11 1 0.13 -0.11 -0.01 -0.23 0.01 -0.03 0.49 0.00 0.34 12 6 0.03 0.04 0.12 0.00 -0.01 -0.03 0.08 -0.06 -0.05 13 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 14 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 15 1 0.51 0.13 0.33 0.09 0.01 0.04 0.15 0.02 0.27 16 6 0.01 -0.10 0.02 0.02 0.03 0.04 0.05 0.09 0.04 17 1 -0.13 -0.11 0.01 -0.23 -0.01 -0.03 -0.49 0.00 -0.34 18 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 19 1 -0.06 0.08 0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 20 1 -0.02 0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 21 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 22 1 0.02 0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 23 1 0.06 0.08 -0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 28 29 30 A A A Frequencies -- 1022.2373 1053.6424 1071.1715 Red. masses -- 2.7687 1.9942 2.0392 Frc consts -- 1.7046 1.3044 1.3786 IR Inten -- 5.1656 5.9394 96.9399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 -0.13 2 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 3 6 0.01 0.02 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 4 1 -0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 -0.11 5 1 -0.01 -0.13 -0.08 -0.06 0.00 0.03 -0.29 0.50 0.17 6 1 -0.01 0.13 -0.08 0.06 0.00 -0.03 -0.29 -0.50 0.17 7 1 -0.01 0.00 0.02 0.00 0.05 0.00 0.09 0.00 -0.11 8 8 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.08 0.00 0.06 9 8 0.01 0.00 -0.01 0.02 0.01 -0.01 -0.08 0.00 0.06 10 6 0.05 0.13 0.02 0.07 0.04 0.05 0.03 0.00 0.04 11 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 -0.14 0.03 -0.08 12 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 -0.01 0.03 0.00 13 1 0.03 0.07 0.21 0.00 -0.01 -0.08 0.05 0.08 0.01 14 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 -0.01 -0.03 0.00 15 1 0.03 -0.07 0.21 0.00 -0.01 0.08 0.05 -0.08 0.01 16 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 0.03 0.00 0.04 17 1 0.15 -0.17 -0.33 0.13 0.07 0.06 -0.14 -0.03 -0.08 18 6 0.03 0.15 -0.06 0.17 -0.01 0.01 0.01 0.01 -0.02 19 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 -0.12 0.05 20 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 0.03 0.10 -0.06 21 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 0.01 -0.01 -0.02 22 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 0.03 -0.10 -0.06 23 1 0.03 -0.17 -0.06 0.25 0.05 -0.38 0.00 0.12 0.05 31 32 33 A A A Frequencies -- 1095.1835 1111.4434 1158.1759 Red. masses -- 3.1576 1.7231 1.4829 Frc consts -- 2.2314 1.2541 1.1720 IR Inten -- 0.6333 0.6243 6.9970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 2 6 -0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 -0.01 3 6 0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 -0.01 4 1 0.00 0.16 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 5 1 -0.58 -0.11 -0.04 0.03 -0.03 0.00 0.02 -0.01 -0.01 6 1 0.58 -0.11 0.04 0.03 0.03 0.00 0.02 0.01 -0.01 7 1 0.00 0.19 0.00 -0.01 0.00 0.01 0.61 0.00 -0.29 8 8 -0.10 0.04 0.10 0.01 0.00 0.00 0.02 0.01 0.05 9 8 0.10 0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 0.05 10 6 -0.02 -0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 11 1 0.04 -0.03 0.01 0.10 0.03 -0.31 0.02 0.00 -0.02 12 6 -0.02 0.01 0.01 -0.04 0.10 0.03 0.00 0.00 0.00 13 1 0.01 0.01 0.02 0.13 0.47 -0.10 -0.01 -0.02 0.01 14 6 0.02 0.01 -0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 15 1 -0.01 0.01 -0.02 0.13 -0.47 -0.10 -0.01 0.02 0.01 16 6 0.02 -0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 17 1 -0.04 -0.03 -0.01 0.10 -0.03 -0.31 0.02 0.00 -0.02 18 6 -0.04 0.00 -0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 19 1 0.05 -0.01 -0.08 -0.03 -0.24 0.11 0.01 0.03 -0.02 20 1 0.01 0.05 0.09 -0.01 -0.16 0.12 -0.01 -0.03 0.02 21 6 0.04 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 22 1 -0.01 0.05 -0.09 -0.01 0.16 0.12 -0.01 0.03 0.02 23 1 -0.05 -0.01 0.08 -0.03 0.24 0.11 0.01 -0.03 -0.02 34 35 36 A A A Frequencies -- 1184.5631 1184.8321 1206.1659 Red. masses -- 1.1410 1.1723 1.8402 Frc consts -- 0.9433 0.9696 1.5774 IR Inten -- 47.0615 0.0017 208.1019 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 -0.06 2 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 3 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.06 0.05 -0.05 4 1 0.04 0.00 -0.06 0.00 0.02 0.00 0.09 0.00 -0.09 5 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.31 -0.31 -0.18 6 1 0.00 0.03 -0.05 0.00 0.00 0.01 0.31 0.31 -0.18 7 1 -0.05 0.00 0.01 0.00 -0.02 0.00 -0.03 0.00 -0.03 8 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 0.08 9 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 10 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 0.01 0.01 0.00 11 1 0.18 0.02 -0.37 -0.29 -0.05 0.46 -0.10 0.00 0.18 12 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 0.00 0.01 0.00 13 1 -0.17 -0.38 0.15 0.16 0.36 -0.15 0.10 0.23 -0.09 14 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 -0.01 0.00 15 1 -0.17 0.38 0.15 -0.16 0.36 0.15 0.10 -0.23 -0.09 16 6 0.02 0.00 -0.01 0.04 -0.04 -0.05 0.01 -0.01 0.00 17 1 0.18 -0.02 -0.37 0.29 -0.05 -0.46 -0.10 0.00 0.18 18 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 19 1 0.02 0.03 -0.05 -0.01 -0.10 0.05 0.07 0.27 -0.20 20 1 -0.06 -0.28 0.19 -0.01 -0.06 0.04 -0.02 -0.01 0.02 21 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 22 1 -0.06 0.28 0.19 0.01 -0.06 -0.04 -0.02 0.01 0.02 23 1 0.02 -0.03 -0.05 0.01 -0.10 -0.05 0.07 -0.27 -0.20 37 38 39 A A A Frequencies -- 1208.0490 1236.2884 1298.9139 Red. masses -- 1.0527 1.1802 1.0918 Frc consts -- 0.9052 1.0628 1.0853 IR Inten -- 0.0160 22.2143 3.1974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 3 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 4 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 5 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 6 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 7 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 8 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 9 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 11 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 13 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 15 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 16 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 17 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 18 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 19 1 0.00 0.01 0.00 0.11 0.41 -0.33 0.04 0.51 -0.21 20 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 21 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 22 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 23 1 0.00 0.01 0.00 0.11 -0.41 -0.33 -0.04 0.51 0.21 40 41 42 A A A Frequencies -- 1307.2626 1318.7675 1371.3705 Red. masses -- 1.2656 1.9464 1.3132 Frc consts -- 1.2743 1.9945 1.4551 IR Inten -- 0.0002 6.0119 0.8573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 3 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 4 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 0.03 0.00 5 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 6 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 7 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 8 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.05 0.02 0.10 0.02 0.01 -0.03 11 1 0.00 0.00 0.00 0.02 0.02 0.02 -0.17 0.01 0.28 12 6 0.00 0.00 0.00 0.05 0.05 -0.05 0.02 0.04 -0.02 13 1 0.01 0.01 0.00 0.09 0.14 -0.09 -0.11 -0.24 0.09 14 6 0.00 0.00 0.00 0.05 -0.05 -0.05 -0.02 0.04 0.02 15 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 0.11 -0.24 -0.09 16 6 0.00 0.00 0.00 -0.05 -0.02 0.10 -0.02 0.01 0.03 17 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.17 0.01 -0.28 18 6 0.00 0.00 0.01 0.01 0.12 -0.08 -0.02 -0.08 0.06 19 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 0.08 0.24 -0.18 20 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 0.06 0.36 -0.27 21 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 0.02 -0.08 -0.06 22 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 -0.06 0.36 0.27 23 1 -0.01 0.05 0.03 -0.07 0.23 0.17 -0.08 0.24 0.18 43 44 45 A A A Frequencies -- 1403.4683 1453.9348 1464.5694 Red. masses -- 1.5892 2.5677 1.3329 Frc consts -- 1.8443 3.1980 1.6844 IR Inten -- 2.7723 80.9769 4.2225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 4 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 5 1 0.01 0.00 0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 6 1 -0.01 0.00 -0.01 0.39 0.15 -0.17 0.10 0.14 -0.05 7 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 8 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 9 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 10 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 11 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 12 6 -0.01 -0.06 0.00 0.04 0.06 -0.03 0.00 0.00 0.00 13 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 14 6 0.01 -0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 15 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 16 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 17 1 -0.21 0.05 0.30 0.04 0.03 -0.27 0.01 0.00 0.00 18 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 19 1 0.07 0.16 -0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 20 1 0.01 0.24 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 21 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 22 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 23 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 1482.8428 1521.1868 1540.3473 Red. masses -- 1.9114 1.1015 1.2943 Frc consts -- 2.4762 1.5017 1.8093 IR Inten -- 16.9879 1.3339 6.2210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 2 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 3 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 4 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 5 1 0.11 -0.04 -0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 6 1 0.11 0.04 -0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 7 1 0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 8 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 6 0.09 0.00 -0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 11 1 -0.30 0.00 0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 12 6 -0.02 0.11 0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 13 1 -0.20 -0.23 0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 14 6 -0.02 -0.11 0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 15 1 -0.20 0.23 0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 16 6 0.09 0.00 -0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 17 1 -0.30 0.00 0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 18 6 -0.01 0.03 0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 19 1 -0.06 -0.05 0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 20 1 -0.01 -0.09 0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 21 6 -0.01 -0.03 0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 22 1 -0.01 0.09 0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 23 1 -0.06 0.05 0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 49 50 51 A A A Frequencies -- 1559.6645 1583.1083 1601.8481 Red. masses -- 2.9993 1.0960 3.6495 Frc consts -- 4.2986 1.6184 5.5173 IR Inten -- 8.1073 7.1139 1.9663 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 2 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.00 0.04 0.09 0.00 -0.68 0.00 0.00 0.00 5 1 -0.09 0.06 0.14 0.00 0.00 -0.01 0.02 0.00 0.01 6 1 -0.09 -0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 7 1 -0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 8 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 10 6 -0.05 -0.08 0.06 0.00 0.00 0.00 0.14 0.08 -0.17 11 1 -0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 0.10 0.25 12 6 0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 0.16 13 1 -0.15 -0.21 0.10 0.00 0.00 0.00 0.09 0.45 -0.04 14 6 0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 -0.16 15 1 -0.15 0.21 0.10 0.00 0.00 0.00 -0.09 0.45 0.04 16 6 -0.05 0.08 0.06 0.00 0.00 0.00 -0.14 0.08 0.17 17 1 -0.06 0.09 0.02 0.00 0.00 0.00 0.14 0.10 -0.25 18 6 -0.01 -0.01 0.03 0.00 0.01 0.00 0.02 0.00 -0.03 19 1 0.28 -0.08 -0.22 0.04 -0.03 -0.03 0.11 -0.06 -0.09 20 1 -0.14 -0.07 -0.37 -0.03 -0.05 -0.03 -0.04 -0.01 -0.23 21 6 -0.01 0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 22 1 -0.14 0.07 -0.37 -0.03 0.05 -0.03 0.04 -0.01 0.23 23 1 0.28 0.08 -0.22 0.04 0.03 -0.03 -0.11 -0.06 0.09 52 53 54 A A A Frequencies -- 3017.4269 3020.7870 3036.3584 Red. masses -- 1.0737 1.0554 1.0696 Frc consts -- 5.7597 5.6740 5.8098 IR Inten -- 20.5554 106.6412 72.4675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 19 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 20 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 21 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 22 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 23 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 55 56 57 A A A Frequencies -- 3061.0630 3069.2967 3087.5312 Red. masses -- 1.1152 1.0900 1.0936 Frc consts -- 6.1569 6.0500 6.1421 IR Inten -- 86.4966 7.6572 35.9365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.84 0.00 0.15 0.00 0.00 0.00 0.05 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 0.00 0.50 0.00 0.00 0.00 0.02 0.00 0.09 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 0.00 0.00 0.00 -0.06 0.02 0.01 0.06 -0.02 0.00 19 1 0.00 0.00 0.00 0.07 0.04 0.08 -0.12 -0.07 -0.14 20 1 0.06 -0.02 -0.02 0.62 -0.25 -0.18 -0.60 0.24 0.18 21 6 0.00 0.00 0.00 0.06 0.02 -0.01 0.06 0.02 0.00 22 1 0.06 0.02 -0.02 -0.62 -0.25 0.18 -0.60 -0.24 0.18 23 1 0.00 0.00 0.00 -0.07 0.04 -0.08 -0.12 0.07 -0.14 58 59 60 A A A Frequencies -- 3153.4868 3159.2471 3171.8847 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4744 IR Inten -- 4.9194 5.7981 49.5628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 11 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 12 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 13 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 14 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 15 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 16 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 17 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 20 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 23 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3185.8099 3291.0069 3307.7504 Red. masses -- 1.0972 1.0899 1.1013 Frc consts -- 6.5611 6.9549 7.0991 IR Inten -- 30.7714 0.0833 1.5840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 3 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 6 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.824311781.582651901.96247 X 0.99987 0.00000 -0.01602 Y 0.00000 1.00000 0.00000 Z 0.01602 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 0.04862 0.04554 Rotational constants (GHZ): 1.91013 1.01300 0.94888 1 imaginary frequencies ignored. Zero-point vibrational energy 509201.0 (Joules/Mol) 121.70196 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.94 178.26 194.69 249.53 288.58 (Kelvin) 351.39 400.37 531.89 730.67 776.14 853.06 856.99 1017.69 1072.95 1126.24 1168.25 1201.11 1208.84 1231.10 1260.08 1330.60 1364.84 1383.90 1384.82 1448.92 1456.14 1470.77 1515.95 1541.18 1575.72 1599.12 1666.35 1704.32 1704.71 1735.40 1738.11 1778.74 1868.85 1880.86 1897.41 1973.09 2019.28 2091.89 2107.19 2133.48 2188.65 2216.21 2244.01 2277.74 2304.70 4341.40 4346.23 4368.64 4404.18 4416.03 4442.26 4537.16 4545.45 4563.63 4583.66 4735.02 4759.11 Zero-point correction= 0.193944 (Hartree/Particle) Thermal correction to Energy= 0.203262 Thermal correction to Enthalpy= 0.204206 Thermal correction to Gibbs Free Energy= 0.159517 Sum of electronic and zero-point Energies= -500.294724 Sum of electronic and thermal Energies= -500.285407 Sum of electronic and thermal Enthalpies= -500.284463 Sum of electronic and thermal Free Energies= -500.329151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.549 36.598 94.055 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.771 30.637 23.537 Vibration 1 0.604 1.950 3.481 Vibration 2 0.610 1.929 3.039 Vibration 3 0.613 1.918 2.869 Vibration 4 0.627 1.875 2.398 Vibration 5 0.638 1.839 2.128 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 0.894 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 0.423859D-73 -73.372778 -168.947066 Total V=0 0.684344D+16 15.835275 36.462067 Vib (Bot) 0.897669D-87 -87.046884 -200.432857 Vib (Bot) 1 0.208085D+01 0.318240 0.732775 Vib (Bot) 2 0.164786D+01 0.216921 0.499480 Vib (Bot) 3 0.150453D+01 0.177401 0.408482 Vib (Bot) 4 0.116067D+01 0.064710 0.149001 Vib (Bot) 5 0.993893D+00 -0.002660 -0.006126 Vib (Bot) 6 0.801301D+00 -0.096204 -0.221518 Vib (Bot) 7 0.691541D+00 -0.160182 -0.368833 Vib (Bot) 8 0.492580D+00 -0.307523 -0.708098 Vib (Bot) 9 0.321374D+00 -0.492989 -1.135149 Vib (Bot) 10 0.293852D+00 -0.531871 -1.224678 Vib (Bot) 11 0.253677D+00 -0.595720 -1.371695 Vib (Bot) 12 0.251812D+00 -0.598924 -1.379074 Vib (V=0) 0.144934D+03 2.161169 4.976276 Vib (V=0) 1 0.264008D+01 0.421616 0.970808 Vib (V=0) 2 0.222205D+01 0.346754 0.798430 Vib (V=0) 3 0.208544D+01 0.319197 0.734979 Vib (V=0) 4 0.176379D+01 0.246447 0.567465 Vib (V=0) 5 0.161258D+01 0.207520 0.477832 Vib (V=0) 6 0.144450D+01 0.159718 0.367765 Vib (V=0) 7 0.135336D+01 0.131414 0.302593 Vib (V=0) 8 0.120188D+01 0.079861 0.183887 Vib (V=0) 9 0.109437D+01 0.039166 0.090183 Vib (V=0) 10 0.107996D+01 0.033406 0.076920 Vib (V=0) 11 0.106067D+01 0.025581 0.058902 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 0.640510D+06 5.806526 13.370020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019884 -0.000000002 -0.000036500 2 6 -0.000023180 -0.000014644 0.000003325 3 6 -0.000023183 0.000014645 0.000003325 4 1 0.000000407 -0.000000001 -0.000004880 5 1 0.000004913 -0.000004224 -0.000002650 6 1 0.000004914 0.000004225 -0.000002649 7 1 0.000015178 0.000000002 -0.000021434 8 8 -0.000024875 -0.000001645 0.000010563 9 8 -0.000024876 0.000001643 0.000010561 10 6 0.000026713 -0.000007768 0.000000690 11 1 0.000001624 -0.000000645 0.000004584 12 6 0.000001998 -0.000014626 0.000002232 13 1 -0.000001095 0.000000298 -0.000001487 14 6 0.000002002 0.000014625 0.000002232 15 1 -0.000001095 -0.000000298 -0.000001486 16 6 0.000026717 0.000007772 0.000000690 17 1 0.000001625 0.000000645 0.000004585 18 6 0.000012363 -0.000003992 0.000009853 19 1 0.000002791 0.000001544 -0.000002511 20 1 0.000000895 0.000003186 0.000006809 21 6 0.000012363 0.000003990 0.000009848 22 1 0.000000895 -0.000003187 0.000006812 23 1 0.000002791 -0.000001544 -0.000002512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036500 RMS 0.000010942 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C9H12O2|SB6014|03- Nov-2017|0||# opt=(calcall,ts,noeigen) freq b3lyp/6-31g(d) geom=connec tivity integral=grid=ultrafine pop=full gfprint||EX2_TSB3_EXO||0,1|C,- 1.2020417812,0.2854505697,-0.023446554|C,0.4889090171,0.980027759,-1.3 576222332|C,0.4889104614,-0.4091165096,-1.3576256467|H,-2.2788596294,0 .2854499431,-0.2381096993|H,0.7686628145,1.630248133,-2.1696871798|H,0 .7686658381,-1.0593324024,-2.169693631|H,-1.0343506231,0.2854480683,1. 0623686937|O,-0.5938698491,-0.8624722413,-0.6078126739|O,-0.5938722998 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8550,0.00075628,-0.00117042,0.00264283,0.00111656,-0.00013311,0.000005 63,-0.00015366,0.00199301,-0.00032063,-0.00026747,-0.00020500,-0.00005 292,-0.00009619,0.00047206,-0.00085627,0.00120501,0.00063251,-0.000864 13,0.00227290,0.00049215,-0.00049158,-0.00000661,-0.11505667,0.0602091 4,-0.16934700,0.00418759,-0.00297276,0.00638520,0.12319779,-0.05881103 ,0.18659069||0.00001988,0.,0.00003650,0.00002318,0.00001464,-0.0000033 2,0.00002318,-0.00001464,-0.00000333,-0.00000041,0.,0.00000488,-0.0000 0491,0.00000422,0.00000265,-0.00000491,-0.00000422,0.00000265,-0.00001 518,0.,0.00002143,0.00002487,0.00000165,-0.00001056,0.00002488,-0.0000 0164,-0.00001056,-0.00002671,0.00000777,-0.00000069,-0.00000162,0.0000 0064,-0.00000458,-0.00000200,0.00001463,-0.00000223,0.00000110,-0.0000 0030,0.00000149,-0.00000200,-0.00001463,-0.00000223,0.00000110,0.00000 030,0.00000149,-0.00002672,-0.00000777,-0.00000069,-0.00000163,-0.0000 0065,-0.00000458,-0.00001236,0.00000399,-0.00000985,-0.00000279,-0.000 00154,0.00000251,-0.00000090,-0.00000319,-0.00000681,-0.00001236,-0.00 000399,-0.00000985,-0.00000090,0.00000319,-0.00000681,-0.00000279,0.00 000154,0.00000251|||@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 42 minutes 16.0 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 12:06:12 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSB3_EXO.chk" ------------ EX2_TSB3_EXO ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2020417812,0.2854505697,-0.023446554 C,0,0.4889090171,0.980027759,-1.3576222332 C,0,0.4889104614,-0.4091165096,-1.3576256467 H,0,-2.2788596294,0.2854499431,-0.2381096993 H,0,0.7686628145,1.630248133,-2.1696871798 H,0,0.7686658381,-1.0593324024,-2.169693631 H,0,-1.0343506231,0.2854480683,1.0623686937 O,0,-0.5938698491,-0.8624722413,-0.6078126739 O,0,-0.5938722998,1.4333775219,-0.6078070501 C,0,2.4049279783,-1.0790910425,-0.2427920557 H,0,2.3026068957,-2.1592447953,-0.3369884703 C,0,3.3473363605,-0.418431583,-1.0160495346 H,0,3.9130678349,-0.9589279255,-1.7724920361 C,0,3.3473346198,0.9893475972,-1.01604624 H,0,3.913064725,1.5298488844,-1.7724862299 C,0,2.404924539,1.6500010497,-0.2427856706 H,0,2.3026008413,2.7301550061,-0.3369769131 C,0,1.9575755116,1.0645463255,1.0810901398 H,0,2.6465831198,1.4273541257,1.8564553165 H,0,0.9745256646,1.4690135695,1.346061128 C,0,1.9575771849,-0.4936436647,1.0810863977 H,0,0.9745280882,-0.8981143008,1.3460549884 H,0,2.6465852077,-0.856453718,1.8564501543 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4245 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4245 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3891 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.3158 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.3158 calculate D2E/DX2 analytically ! ! R12 R(7,20) 2.3488 calculate D2E/DX2 analytically ! ! R13 R(7,22) 2.3488 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(10,21) 1.5151 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0883 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.4078 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3866 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0891 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.5151 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0989 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0955 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5582 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0534 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.786 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.786 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.893 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.893 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3882 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.1269 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9943 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 106.8165 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2811 calculate D2E/DX2 analytically ! ! A11 A(5,2,16) 88.4766 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 106.8493 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1269 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9943 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 106.8165 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.2811 calculate D2E/DX2 analytically ! ! A17 A(6,3,10) 88.4766 calculate D2E/DX2 analytically ! ! A18 A(8,3,10) 106.8493 calculate D2E/DX2 analytically ! ! A19 A(1,7,20) 104.4719 calculate D2E/DX2 analytically ! ! A20 A(1,7,22) 104.4719 calculate D2E/DX2 analytically ! ! A21 A(20,7,22) 60.5167 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8841 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.8841 calculate D2E/DX2 analytically ! ! A24 A(3,10,11) 99.6464 calculate D2E/DX2 analytically ! ! A25 A(3,10,12) 98.9763 calculate D2E/DX2 analytically ! ! A26 A(3,10,21) 93.7019 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 119.2221 calculate D2E/DX2 analytically ! ! A28 A(11,10,21) 115.5362 calculate D2E/DX2 analytically ! ! A29 A(12,10,21) 120.2561 calculate D2E/DX2 analytically ! ! A30 A(10,12,13) 120.2853 calculate D2E/DX2 analytically ! ! A31 A(10,12,14) 118.4553 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 119.7783 calculate D2E/DX2 analytically ! ! A33 A(12,14,15) 119.7783 calculate D2E/DX2 analytically ! ! A34 A(12,14,16) 118.4553 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 120.2853 calculate D2E/DX2 analytically ! ! A36 A(2,16,14) 98.9763 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 99.6464 calculate D2E/DX2 analytically ! ! A38 A(2,16,18) 93.7019 calculate D2E/DX2 analytically ! ! A39 A(14,16,17) 119.2221 calculate D2E/DX2 analytically ! ! A40 A(14,16,18) 120.2561 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 115.5362 calculate D2E/DX2 analytically ! ! A42 A(16,18,19) 107.6878 calculate D2E/DX2 analytically ! ! A43 A(16,18,20) 109.4887 calculate D2E/DX2 analytically ! ! A44 A(16,18,21) 112.7314 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.6688 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 109.2785 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 111.6662 calculate D2E/DX2 analytically ! ! A48 A(7,20,18) 123.5187 calculate D2E/DX2 analytically ! ! A49 A(10,21,18) 112.7314 calculate D2E/DX2 analytically ! ! A50 A(10,21,22) 109.4887 calculate D2E/DX2 analytically ! ! A51 A(10,21,23) 107.6878 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 111.6662 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.2785 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.6688 calculate D2E/DX2 analytically ! ! A55 A(7,22,21) 123.5187 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,20) -148.6401 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,22) 148.6401 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,20) 90.3419 calculate D2E/DX2 analytically ! ! D4 D(8,1,7,22) 27.622 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,20) -27.622 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,22) -90.3419 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 128.3609 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -110.4604 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) 9.0447 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -128.3609 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 110.4604 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) -9.0447 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) -143.7109 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,10) 101.1843 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) 143.7109 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,10) -115.1048 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,6) -101.1843 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,8) 115.1048 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) 5.6494 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) 154.4723 calculate D2E/DX2 analytically ! ! D24 D(16,2,9,1) -109.4343 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,14) 56.5182 calculate D2E/DX2 analytically ! ! D26 D(3,2,16,17) 178.4012 calculate D2E/DX2 analytically ! ! D27 D(3,2,16,18) -64.908 calculate D2E/DX2 analytically ! ! D28 D(5,2,16,14) -71.9978 calculate D2E/DX2 analytically ! ! D29 D(5,2,16,17) 49.8853 calculate D2E/DX2 analytically ! ! D30 D(5,2,16,18) 166.576 calculate D2E/DX2 analytically ! ! D31 D(9,2,16,14) 173.0567 calculate D2E/DX2 analytically ! ! D32 D(9,2,16,17) -65.0602 calculate D2E/DX2 analytically ! ! D33 D(9,2,16,18) 51.6305 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) -5.6494 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) -154.4723 calculate D2E/DX2 analytically ! ! D36 D(10,3,8,1) 109.4342 calculate D2E/DX2 analytically ! ! D37 D(2,3,10,11) -178.4012 calculate D2E/DX2 analytically ! ! D38 D(2,3,10,12) -56.5182 calculate D2E/DX2 analytically ! ! D39 D(2,3,10,21) 64.908 calculate D2E/DX2 analytically ! ! D40 D(6,3,10,11) -49.8853 calculate D2E/DX2 analytically ! ! D41 D(6,3,10,12) 71.9978 calculate D2E/DX2 analytically ! ! D42 D(6,3,10,21) -166.576 calculate D2E/DX2 analytically ! ! D43 D(8,3,10,11) 65.0602 calculate D2E/DX2 analytically ! ! D44 D(8,3,10,12) -173.0567 calculate D2E/DX2 analytically ! ! D45 D(8,3,10,21) -51.6305 calculate D2E/DX2 analytically ! ! D46 D(1,7,20,18) -72.6988 calculate D2E/DX2 analytically ! ! D47 D(22,7,20,18) 25.9609 calculate D2E/DX2 analytically ! ! D48 D(1,7,22,21) 72.6988 calculate D2E/DX2 analytically ! ! D49 D(20,7,22,21) -25.9609 calculate D2E/DX2 analytically ! ! D50 D(3,10,12,13) -100.8448 calculate D2E/DX2 analytically ! ! D51 D(3,10,12,14) 65.2444 calculate D2E/DX2 analytically ! ! D52 D(11,10,12,13) 5.5793 calculate D2E/DX2 analytically ! ! D53 D(11,10,12,14) 171.6685 calculate D2E/DX2 analytically ! ! D54 D(21,10,12,13) 159.4943 calculate D2E/DX2 analytically ! ! D55 D(21,10,12,14) -34.4165 calculate D2E/DX2 analytically ! ! D56 D(3,10,21,18) -70.0357 calculate D2E/DX2 analytically ! ! D57 D(3,10,21,22) 54.9159 calculate D2E/DX2 analytically ! ! D58 D(3,10,21,23) 169.3449 calculate D2E/DX2 analytically ! ! D59 D(11,10,21,18) -172.5691 calculate D2E/DX2 analytically ! ! D60 D(11,10,21,22) -47.6175 calculate D2E/DX2 analytically ! ! D61 D(11,10,21,23) 66.8115 calculate D2E/DX2 analytically ! ! D62 D(12,10,21,18) 32.5999 calculate D2E/DX2 analytically ! ! D63 D(12,10,21,22) 157.5515 calculate D2E/DX2 analytically ! ! D64 D(12,10,21,23) -88.0195 calculate D2E/DX2 analytically ! ! D65 D(10,12,14,15) -166.1616 calculate D2E/DX2 analytically ! ! D66 D(10,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D67 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,16) 166.1616 calculate D2E/DX2 analytically ! ! D69 D(12,14,16,2) -65.2444 calculate D2E/DX2 analytically ! ! D70 D(12,14,16,17) -171.6685 calculate D2E/DX2 analytically ! ! D71 D(12,14,16,18) 34.4165 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,2) 100.8448 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) -5.5793 calculate D2E/DX2 analytically ! ! D74 D(15,14,16,18) -159.4943 calculate D2E/DX2 analytically ! ! D75 D(2,16,18,19) -169.3449 calculate D2E/DX2 analytically ! ! D76 D(2,16,18,20) -54.9159 calculate D2E/DX2 analytically ! ! D77 D(2,16,18,21) 70.0357 calculate D2E/DX2 analytically ! ! D78 D(14,16,18,19) 88.0194 calculate D2E/DX2 analytically ! ! D79 D(14,16,18,20) -157.5516 calculate D2E/DX2 analytically ! ! D80 D(14,16,18,21) -32.6 calculate D2E/DX2 analytically ! ! D81 D(17,16,18,19) -66.8115 calculate D2E/DX2 analytically ! ! D82 D(17,16,18,20) 47.6175 calculate D2E/DX2 analytically ! ! D83 D(17,16,18,21) 172.569 calculate D2E/DX2 analytically ! ! D84 D(16,18,20,7) 101.5584 calculate D2E/DX2 analytically ! ! D85 D(19,18,20,7) -142.7197 calculate D2E/DX2 analytically ! ! D86 D(21,18,20,7) -24.008 calculate D2E/DX2 analytically ! ! D87 D(16,18,21,10) 0.0 calculate D2E/DX2 analytically ! ! D88 D(16,18,21,22) -123.7555 calculate D2E/DX2 analytically ! ! D89 D(16,18,21,23) 119.7044 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,10) -119.7043 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 116.5402 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) 0.0 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,10) 123.7555 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -116.5401 calculate D2E/DX2 analytically ! ! D96 D(10,21,22,7) -101.5585 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,7) 24.0079 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,7) 142.7197 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202042 0.285451 -0.023447 2 6 0 0.488909 0.980028 -1.357622 3 6 0 0.488910 -0.409117 -1.357626 4 1 0 -2.278860 0.285450 -0.238110 5 1 0 0.768663 1.630248 -2.169687 6 1 0 0.768666 -1.059332 -2.169694 7 1 0 -1.034351 0.285448 1.062369 8 8 0 -0.593870 -0.862472 -0.607813 9 8 0 -0.593872 1.433378 -0.607807 10 6 0 2.404928 -1.079091 -0.242792 11 1 0 2.302607 -2.159245 -0.336988 12 6 0 3.347336 -0.418432 -1.016050 13 1 0 3.913068 -0.958928 -1.772492 14 6 0 3.347335 0.989348 -1.016046 15 1 0 3.913065 1.529849 -1.772486 16 6 0 2.404925 1.650001 -0.242786 17 1 0 2.302601 2.730155 -0.336977 18 6 0 1.957576 1.064546 1.081090 19 1 0 2.646583 1.427354 1.856455 20 1 0 0.974526 1.469014 1.346061 21 6 0 1.957577 -0.493644 1.081086 22 1 0 0.974528 -0.898114 1.346055 23 1 0 2.646585 -0.856454 1.856450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263134 0.000000 3 C 2.263134 1.389144 0.000000 4 H 1.098006 3.065337 3.065337 0.000000 5 H 3.209129 1.077264 2.212852 3.850567 0.000000 6 H 3.209129 2.212852 1.077264 3.850567 2.689581 7 H 1.098688 2.942638 2.942638 1.800013 3.937706 8 O 1.424459 2.264825 1.392898 2.072099 3.241852 9 O 1.424459 1.392898 2.264825 2.072099 2.082001 10 C 3.862683 3.025549 2.315781 4.878510 3.705510 11 H 4.284554 3.766461 2.719218 5.193856 4.480181 12 C 4.709305 3.200464 2.878777 5.723174 3.489631 13 H 5.547250 3.956833 3.492744 6.499444 4.092540 14 C 4.709305 2.878777 3.200464 5.723174 2.896755 15 H 5.547250 3.492744 3.956833 6.499444 3.170980 16 C 3.862682 2.315781 3.025548 4.878510 2.527982 17 H 4.284554 2.719217 3.766460 5.193856 2.630891 18 C 3.436593 2.848059 3.205619 4.504960 3.507290 19 H 4.432819 3.896916 4.284681 5.472763 4.447198 20 H 2.830869 2.790132 3.327629 3.807222 3.525459 21 C 3.436593 3.205619 2.848060 4.504960 4.061030 22 H 2.830869 3.327629 2.790131 3.807221 4.335371 23 H 4.432819 4.284681 3.896916 5.472763 5.091175 6 7 8 9 10 6 H 0.000000 7 H 3.937706 0.000000 8 O 2.082001 2.073946 0.000000 9 O 3.241852 2.073946 2.295850 0.000000 10 C 2.527982 3.923525 3.028688 3.929190 0.000000 11 H 2.630892 4.366922 3.185050 4.622756 1.089071 12 C 2.896755 4.900454 3.987096 4.373669 1.386554 13 H 3.170980 5.836254 4.655993 5.233749 2.151489 14 C 3.489631 4.900454 4.373669 3.987096 2.400935 15 H 4.092539 5.836253 5.233749 4.655992 3.379498 16 C 3.705510 3.923525 3.929190 3.028688 2.729092 17 H 4.480181 4.366922 4.622755 3.185049 3.811784 18 C 4.061030 3.091758 3.616029 3.081931 2.558900 19 H 5.091175 3.934946 4.670809 4.071017 3.278339 20 H 4.335371 2.348807 3.422472 2.505742 3.326160 21 C 3.507290 3.091758 3.081931 3.616029 1.515099 22 H 3.525459 2.348806 2.505742 3.422471 2.145514 23 H 4.447199 3.934945 4.071017 4.670809 2.124802 11 12 13 14 15 11 H 0.000000 12 C 2.140798 0.000000 13 H 2.468809 1.088299 0.000000 14 C 3.386179 1.407779 2.165189 0.000000 15 H 4.273598 2.165189 2.488777 1.088299 0.000000 16 C 3.811784 2.400935 3.379498 1.386554 2.151490 17 H 4.889400 3.386179 4.273598 2.140798 2.468809 18 C 3.538760 2.920386 4.007659 2.516956 3.490465 19 H 4.218200 3.485579 4.524111 2.989008 3.844957 20 H 4.214346 3.843468 4.924967 3.382285 4.285330 21 C 2.214545 2.516956 3.490465 2.920386 4.007659 22 H 2.487344 3.382285 4.285330 3.843468 4.924967 23 H 2.574249 2.989008 3.844958 3.485580 4.524112 16 17 18 19 20 16 C 0.000000 17 H 1.089071 0.000000 18 C 1.515099 2.214545 0.000000 19 H 2.124802 2.574249 1.098887 0.000000 20 H 2.145514 2.487344 1.095532 1.748718 0.000000 21 C 2.558900 3.538760 1.558190 2.183153 2.211024 22 H 3.326160 4.214346 2.211024 2.909309 2.367128 23 H 3.278339 4.218200 2.183153 2.283808 2.909309 21 22 23 21 C 0.000000 22 H 1.095532 0.000000 23 H 1.098887 1.748718 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 -2.403609 0.000000 0.418584 2 6 0 -0.758339 0.694572 -0.971536 3 6 0 -0.758339 -0.694572 -0.971536 4 1 0 -3.487018 0.000000 0.240145 5 1 0 -0.505968 1.344791 -1.792525 6 1 0 -0.505968 -1.344790 -1.792526 7 1 0 -2.199607 0.000000 1.498167 8 8 0 -1.815372 -1.147925 -0.185841 9 8 0 -1.815372 1.147925 -0.185840 10 6 0 1.193978 -1.364546 0.078433 11 1 0 1.088555 -2.444700 -0.012277 12 6 0 2.109932 -0.703889 -0.725987 13 1 0 2.649983 -1.244388 -1.500971 14 6 0 2.109932 0.703890 -0.725987 15 1 0 2.649983 1.244389 -1.500970 16 6 0 1.193977 1.364546 0.078434 17 1 0 1.088554 2.444700 -0.012276 18 6 0 0.791265 0.779095 1.416565 19 1 0 1.505882 1.141903 2.168393 20 1 0 -0.182348 1.183564 1.714345 21 6 0 0.791265 -0.779095 1.416565 22 1 0 -0.182348 -1.183564 1.714344 23 1 0 1.505881 -1.141904 2.168393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101342 1.0129989 0.9488837 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.542162107868 -0.000000300491 0.791010054163 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.542162107868 -0.000000300491 0.791010054163 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.542162107868 -0.000000300491 0.791010054163 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.542162107868 -0.000000300491 0.791010054163 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.433053364181 1.312551445147 -1.835936449764 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.433053364181 1.312551445147 -1.835936449764 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.433053364181 1.312551445147 -1.835936449764 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.433053364181 1.312551445147 -1.835936449764 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.433053428440 -1.312550781615 -1.835937122913 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.433053428440 -1.312550781615 -1.835937122913 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.433053428440 -1.312550781615 -1.835937122913 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.433053428440 -1.312550781615 -1.835937122913 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -6.589509435292 -0.000000229235 0.453808005641 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -6.589509435292 -0.000000229235 0.453808005641 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.956141683802 2.541285943493 -3.387381298481 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.956141683802 2.541285943493 -3.387381298481 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.956141369002 -2.541284680587 -3.387382317809 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.956141369002 -2.541284680587 -3.387382317809 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -4.156655398537 -0.000000847397 2.831125444510 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -4.156655398537 -0.000000847397 2.831125444510 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.430555921455 -2.169263677952 -0.351188426785 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.430555921455 -2.169263677952 -0.351188426785 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.430555921455 -2.169263677952 -0.351188426785 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.430555921455 -2.169263677952 -0.351188426785 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.430555936695 2.169263616883 -0.351187343979 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.430555936695 2.169263616883 -0.351187343979 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.430555936695 2.169263616883 -0.351187343979 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.430555936695 2.169263616883 -0.351187343979 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.256291151090 -2.578618351468 0.148217463869 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 2.256291151090 -2.578618351468 0.148217463869 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 2.256291151090 -2.578618351468 0.148217463869 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.256291151090 -2.578618351468 0.148217463869 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.057070984654 -4.619813313122 -0.023200522851 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.057070984654 -4.619813313122 -0.023200522851 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 3.987193274180 -1.330158000795 -1.371917286406 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 3.987193274180 -1.330158000795 -1.371917286406 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 3.987193274180 -1.330158000795 -1.371917286406 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 3.987193274180 -1.330158000795 -1.371917286406 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 5.007742510327 -2.351552337573 -2.836423833062 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 5.007742510327 -2.351552337573 -2.836423833062 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 3.987192805539 1.330159105451 -1.371916897762 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 3.987192805539 1.330159105451 -1.371916897762 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 3.987192805539 1.330159105451 -1.371916897762 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 3.987192805539 1.330159105451 -1.371916897762 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 5.007741619279 2.351554239051 -2.836423178498 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 5.007741619279 2.351554239051 -2.836423178498 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 2.256290120271 2.578618294295 0.148218217862 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 2.256290120271 2.578618294295 0.148218217862 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 2.256290120271 2.578618294295 0.148218217862 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 2.256290120271 2.578618294295 0.148218217862 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 2.057069348080 4.619813265763 -0.023198956193 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 2.057069348080 4.619813265763 -0.023198956193 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 1.495274566090 1.472275599036 2.676919817631 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 1.495274566090 1.472275599036 2.676919817631 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 1.495274566090 1.472275599036 2.676919817631 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 1.495274566090 1.472275599036 2.676919817631 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 2.845704090356 2.157884829715 4.097668598165 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 2.845704090356 2.157884829715 4.097668598165 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -0.344587385870 2.236610982498 3.239642750617 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -0.344587385870 2.236610982498 3.239642750617 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.495274599930 -1.472276745421 2.676919223097 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 1.495274599930 -1.472276745421 2.676919223097 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 1.495274599930 -1.472276745421 2.676919223097 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.495274599930 -1.472276745421 2.676919223097 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.344587586734 -2.236612413928 3.239640996214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.344587586734 -2.236612413928 3.239640996214 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.845703472069 -2.157886534961 4.097668359191 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 2.845703472069 -2.157886534961 4.097668359191 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5669223032 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSB3_EXO.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) = -500.488668908 A.U. after 1 cycles NFock= 1 Conv=0.29D-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= 2.54D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.79D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.06D-10 3.72D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.16D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.08D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.27 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 -- -19.17683 -19.17683 -10.29231 -10.23859 -10.23800 Alpha occ. eigenvalues -- -10.18642 -10.18640 -10.18036 -10.18018 -10.16936 Alpha occ. eigenvalues -- -10.16885 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60400 Alpha occ. eigenvalues -- -0.58467 -0.53238 -0.51156 -0.49417 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44352 -0.44106 -0.40558 -0.39791 Alpha occ. eigenvalues -- -0.38962 -0.38414 -0.37331 -0.35526 -0.34883 Alpha occ. eigenvalues -- -0.32855 -0.31941 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00700 0.01023 0.08383 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12245 0.12317 0.13517 0.14425 0.14525 Alpha virt. eigenvalues -- 0.16393 0.17144 0.17766 0.19268 0.19776 Alpha virt. eigenvalues -- 0.20301 0.22894 0.23614 0.24277 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31367 0.32664 0.37018 0.43219 Alpha virt. eigenvalues -- 0.47397 0.47803 0.49138 0.50834 0.52319 Alpha virt. eigenvalues -- 0.54656 0.54790 0.54867 0.56892 0.57934 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61827 0.63629 0.66308 Alpha virt. eigenvalues -- 0.67866 0.71279 0.72291 0.74094 0.75188 Alpha virt. eigenvalues -- 0.77537 0.79575 0.79883 0.81073 0.82850 Alpha virt. eigenvalues -- 0.84231 0.85443 0.86446 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88521 0.88710 0.89804 0.91389 0.93717 Alpha virt. eigenvalues -- 0.94032 0.95131 1.00785 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02735 1.09219 1.09927 1.11416 1.14931 Alpha virt. eigenvalues -- 1.15193 1.18966 1.20408 1.25124 1.26441 Alpha virt. eigenvalues -- 1.36737 1.37045 1.39838 1.42707 1.43213 Alpha virt. eigenvalues -- 1.43859 1.47572 1.49212 1.52643 1.58530 Alpha virt. eigenvalues -- 1.64000 1.66099 1.72044 1.72338 1.75850 Alpha virt. eigenvalues -- 1.77095 1.79420 1.86005 1.87782 1.88540 Alpha virt. eigenvalues -- 1.90837 1.93573 1.95827 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98108 2.00053 2.01943 2.04145 2.08895 Alpha virt. eigenvalues -- 2.12023 2.14087 2.16025 2.23011 2.25484 Alpha virt. eigenvalues -- 2.26198 2.27989 2.29201 2.30974 2.31861 Alpha virt. eigenvalues -- 2.37124 2.40155 2.43454 2.44812 2.45150 Alpha virt. eigenvalues -- 2.48404 2.52232 2.54540 2.59901 2.62749 Alpha virt. eigenvalues -- 2.64524 2.67568 2.69302 2.69445 2.73618 Alpha virt. eigenvalues -- 2.76591 2.80409 2.86694 2.87989 2.94461 Alpha virt. eigenvalues -- 3.10584 3.13132 4.00634 4.10604 4.12767 Alpha virt. eigenvalues -- 4.25191 4.26807 4.36216 4.37014 4.44863 Alpha virt. eigenvalues -- 4.48931 4.64969 4.87480 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17683 -10.29231 -10.23859 -10.23800 1 1 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 2 2S 0.00000 0.00035 0.04864 -0.00058 0.00000 3 2PX 0.00000 0.00016 0.00077 0.00008 0.00000 4 2PY -0.00042 0.00000 0.00000 0.00000 -0.00008 5 2PZ 0.00000 -0.00021 -0.00067 -0.00010 0.00000 6 3S -0.00001 -0.00286 -0.01350 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2PZ 0.68308 123 3S 0.50000 124 3PX 0.32184 125 3PY 0.20202 126 3PZ 0.30122 127 4XX -0.01175 128 4YY 0.00155 129 4ZZ -0.00529 130 4XY 0.00869 131 4XZ 0.00540 132 4YZ 0.00996 133 15 H 1S 0.53307 134 2S 0.35111 135 16 C 1S 1.99262 136 2S 0.70384 137 2PX 0.61247 138 2PY 0.72536 139 2PZ 0.68236 140 3S 0.59615 141 3PX 0.32754 142 3PY 0.24310 143 3PZ 0.25808 144 4XX -0.01514 145 4YY 0.01157 146 4ZZ -0.00537 147 4XY 0.00395 148 4XZ 0.00662 149 4YZ 0.00631 150 17 H 1S 0.53359 151 2S 0.34361 152 18 C 1S 1.99220 153 2S 0.68131 154 2PX 0.72501 155 2PY 0.68460 156 2PZ 0.69615 157 3S 0.58936 158 3PX 0.33284 159 3PY 0.27008 160 3PZ 0.28730 161 4XX 0.00505 162 4YY -0.00217 163 4ZZ -0.00061 164 4XY 0.00716 165 4XZ 0.00968 166 4YZ 0.00762 167 19 H 1S 0.52953 168 2S 0.32409 169 20 H 1S 0.53199 170 2S 0.32143 171 21 C 1S 1.99220 172 2S 0.68131 173 2PX 0.72501 174 2PY 0.68460 175 2PZ 0.69615 176 3S 0.58936 177 3PX 0.33284 178 3PY 0.27008 179 3PZ 0.28730 180 4XX 0.00505 181 4YY -0.00217 182 4ZZ -0.00061 183 4XY 0.00716 184 4XZ 0.00968 185 4YZ 0.00762 186 22 H 1S 0.53199 187 2S 0.32143 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669078 -0.058168 -0.058168 0.366234 0.005649 0.005649 2 C -0.058168 4.923722 0.490351 0.003983 0.381038 -0.042179 3 C -0.058168 0.490351 4.923722 0.003983 -0.042179 0.381038 4 H 0.366234 0.003983 0.003983 0.618331 0.000081 0.000081 5 H 0.005649 0.381038 -0.042179 0.000081 0.540662 -0.000190 6 H 0.005649 -0.042179 0.381038 0.000081 -0.000190 0.540662 7 H 0.360605 0.004889 0.004889 -0.072770 -0.000393 -0.000393 8 O 0.255651 -0.039172 0.230608 -0.035481 0.002500 -0.036729 9 O 0.255652 0.230608 -0.039172 -0.035481 -0.036729 0.002500 10 C 0.000260 -0.006326 0.109560 -0.000074 0.001039 -0.018598 11 H -0.000038 0.001100 -0.008896 0.000000 -0.000033 -0.000381 12 C -0.000126 -0.022833 -0.016892 0.000006 0.002102 -0.004208 13 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 14 C -0.000126 -0.016892 -0.022834 0.000006 -0.004208 0.002102 15 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 16 C 0.000260 0.109560 -0.006326 -0.000074 -0.018598 0.001039 17 H -0.000038 -0.008896 0.001100 0.000000 -0.000381 -0.000033 18 C -0.000450 -0.004110 -0.014431 0.000066 0.000460 0.000286 19 H -0.000014 0.002064 0.000342 -0.000002 -0.000059 0.000003 20 H -0.000297 -0.010529 0.000552 0.000260 0.000523 -0.000050 21 C -0.000450 -0.014431 -0.004110 0.000066 0.000286 0.000460 22 H -0.000297 0.000552 -0.010529 0.000260 -0.000050 0.000523 23 H -0.000014 0.000342 0.002064 -0.000002 0.000003 -0.000059 7 8 9 10 11 12 1 C 0.360605 0.255651 0.255652 0.000260 -0.000038 -0.000126 2 C 0.004889 -0.039172 0.230608 -0.006326 0.001100 -0.022833 3 C 0.004889 0.230608 -0.039172 0.109560 -0.008896 -0.016892 4 H -0.072770 -0.035481 -0.035481 -0.000074 0.000000 0.000006 5 H -0.000393 0.002500 -0.036729 0.001039 -0.000033 0.002102 6 H -0.000393 -0.036729 0.002500 -0.018598 -0.000381 -0.004208 7 H 0.665558 -0.050936 -0.050936 0.000714 0.000009 -0.000062 8 O -0.050936 8.190606 -0.042485 -0.010803 0.000524 0.000580 9 O -0.050936 -0.042485 8.190606 -0.000389 -0.000011 0.000474 10 C 0.000714 -0.010803 -0.000389 4.999204 0.361913 0.553534 11 H 0.000009 0.000524 -0.000011 0.361913 0.613635 -0.042417 12 C -0.000062 0.000580 0.000474 0.553534 -0.042417 4.906173 13 H 0.000000 -0.000014 0.000001 -0.052129 -0.007996 0.367128 14 C -0.000062 0.000474 0.000580 -0.043932 0.007379 0.509842 15 H 0.000000 0.000001 -0.000014 0.006078 -0.000145 -0.051753 16 C 0.000714 -0.000389 -0.010803 -0.022717 0.000137 -0.043932 17 H 0.000009 -0.000011 0.000524 0.000137 -0.000004 0.007379 18 C 0.000525 0.000322 -0.004530 -0.033019 0.005214 -0.031236 19 H 0.000088 -0.000028 0.000030 0.002384 -0.000112 0.001687 20 H -0.001811 0.000125 0.013119 0.001388 -0.000156 0.001074 21 C 0.000525 -0.004530 0.000322 0.374468 -0.051204 -0.023511 22 H -0.001811 0.013119 0.000125 -0.033815 -0.000666 0.003491 23 H 0.000088 0.000030 -0.000028 -0.039428 -0.000655 -0.005861 13 14 15 16 17 18 1 C 0.000000 -0.000126 0.000000 0.000260 -0.000038 -0.000450 2 C -0.000074 -0.016892 0.000631 0.109560 -0.008896 -0.004110 3 C 0.000631 -0.022834 -0.000074 -0.006326 0.001100 -0.014431 4 H 0.000000 0.000006 0.000000 -0.000074 0.000000 0.000066 5 H 0.000020 -0.004208 0.000298 -0.018598 -0.000381 0.000460 6 H 0.000298 0.002102 0.000020 0.001039 -0.000033 0.000286 7 H 0.000000 -0.000062 0.000000 0.000714 0.000009 0.000525 8 O -0.000014 0.000474 0.000001 -0.000389 -0.000011 0.000322 9 O 0.000001 0.000580 -0.000014 -0.010803 0.000524 -0.004530 10 C -0.052129 -0.043932 0.006078 -0.022717 0.000137 -0.033019 11 H -0.007996 0.007379 -0.000145 0.000137 -0.000004 0.005214 12 C 0.367128 0.509842 -0.051753 -0.043932 0.007379 -0.031236 13 H 0.624234 -0.051753 -0.007408 0.006078 -0.000145 -0.000156 14 C -0.051753 4.906173 0.367128 0.553534 -0.042417 -0.023511 15 H -0.007408 0.367128 0.624234 -0.052129 -0.007996 0.005699 16 C 0.006078 0.553534 -0.052129 4.999204 0.361913 0.374468 17 H -0.000145 -0.042417 -0.007996 0.361913 0.613635 -0.051204 18 C -0.000156 -0.023511 0.005699 0.374468 -0.051204 5.060693 19 H -0.000001 -0.005861 -0.000050 -0.039428 -0.000655 0.375813 20 H 0.000017 0.003491 -0.000199 -0.033815 -0.000666 0.352728 21 C 0.005699 -0.031236 -0.000156 -0.033019 0.005214 0.333678 22 H -0.000199 0.001074 0.000017 0.001388 -0.000156 -0.027678 23 H -0.000050 0.001687 -0.000001 0.002384 -0.000112 -0.034055 19 20 21 22 23 1 C -0.000014 -0.000297 -0.000450 -0.000297 -0.000014 2 C 0.002064 -0.010529 -0.014431 0.000552 0.000342 3 C 0.000342 0.000552 -0.004110 -0.010529 0.002064 4 H -0.000002 0.000260 0.000066 0.000260 -0.000002 5 H -0.000059 0.000523 0.000286 -0.000050 0.000003 6 H 0.000003 -0.000050 0.000460 0.000523 -0.000059 7 H 0.000088 -0.001811 0.000525 -0.001811 0.000088 8 O -0.000028 0.000125 -0.004530 0.013119 0.000030 9 O 0.000030 0.013119 0.000322 0.000125 -0.000028 10 C 0.002384 0.001388 0.374468 -0.033815 -0.039428 11 H -0.000112 -0.000156 -0.051204 -0.000666 -0.000655 12 C 0.001687 0.001074 -0.023511 0.003491 -0.005861 13 H -0.000001 0.000017 0.005699 -0.000199 -0.000050 14 C -0.005861 0.003491 -0.031236 0.001074 0.001687 15 H -0.000050 -0.000199 -0.000156 0.000017 -0.000001 16 C -0.039428 -0.033815 -0.033019 0.001388 0.002384 17 H -0.000655 -0.000666 0.005214 -0.000156 -0.000112 18 C 0.375813 0.352728 0.333678 -0.027678 -0.034055 19 H 0.602087 -0.042564 -0.034055 0.004405 -0.012449 20 H -0.042564 0.605913 -0.027678 -0.012413 0.004405 21 C -0.034055 -0.027678 5.060693 0.352728 0.375813 22 H 0.004405 -0.012413 0.352728 0.605913 -0.042564 23 H -0.012449 0.004405 0.375813 -0.042564 0.602087 Mulliken charges: 1 1 C 0.199147 2 C 0.074770 3 C 0.074770 4 H 0.150525 5 H 0.168160 6 H 0.168160 7 H 0.140559 8 O -0.473964 9 O -0.473964 10 C -0.149449 11 H 0.122803 12 C -0.110640 13 H 0.115819 14 C -0.110640 15 H 0.115819 16 C -0.149449 17 H 0.122803 18 C -0.285572 19 H 0.146376 20 H 0.146582 21 C -0.285572 22 H 0.146582 23 H 0.146376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490230 2 C 0.242930 3 C 0.242930 8 O -0.473964 9 O -0.473964 10 C -0.026647 12 C 0.005179 14 C 0.005179 16 C -0.026647 18 C 0.007386 21 C 0.007386 APT charges: 1 1 C 0.788371 2 C 0.345472 3 C 0.345472 4 H -0.078382 5 H 0.008269 6 H 0.008269 7 H -0.070639 8 O -0.678332 9 O -0.678332 10 C 0.123485 11 H -0.027063 12 C -0.099190 13 H 0.001907 14 C -0.099190 15 H 0.001907 16 C 0.123485 17 H -0.027063 18 C 0.068885 19 H -0.041873 20 H -0.021235 21 C 0.068885 22 H -0.021235 23 H -0.041873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639350 2 C 0.353741 3 C 0.353741 8 O -0.678332 9 O -0.678332 10 C 0.096421 12 C -0.097282 14 C -0.097283 16 C 0.096421 18 C 0.005777 21 C 0.005777 Electronic spatial extent (au): = 1462.6308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2917 Y= 0.0000 Z= -0.2509 Tot= 0.3847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0625 YY= -66.2559 ZZ= -61.0979 XY= 0.0000 XZ= -2.5947 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5904 YY= -1.7838 ZZ= 3.3742 XY= 0.0000 XZ= -2.5947 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3172 YYY= 0.0000 ZZZ= -4.5888 XYY= 4.5831 XXY= 0.0000 XXZ= 2.3150 XZZ= -4.2933 YZZ= 0.0000 YYZ= -4.6330 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.0954 YYYY= -454.0209 ZZZZ= -400.7570 XXXY= 0.0000 XXXZ= -25.2735 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4328 ZZZY= 0.0000 XXYY= -270.2545 XXZZ= -230.4221 YYZZ= -137.0069 XXYZ= 0.0000 YYXZ= -2.4779 ZZXY= 0.0000 N-N= 6.505669223032D+02 E-N=-2.466102916462D+03 KE= 4.958571233785D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176833 29.026206 2 O -19.176829 29.026295 3 O -10.292306 15.888381 4 O -10.238586 15.880965 5 O -10.238004 15.892086 6 O -10.186423 15.890009 7 O -10.186401 15.884500 8 O -10.180357 15.882764 9 O -10.180180 15.889177 10 O -10.169356 15.876086 11 O -10.168854 15.885788 12 O -1.107164 2.296496 13 O -1.013190 2.785721 14 O -0.829079 1.400567 15 O -0.765913 1.721708 16 O -0.733692 1.473751 17 O -0.728679 1.513980 18 O -0.643763 1.895250 19 O -0.614532 1.756506 20 O -0.603995 1.457195 21 O -0.584669 1.408493 22 O -0.532380 1.336138 23 O -0.511560 1.178497 24 O -0.494170 0.996020 25 O -0.470186 1.352510 26 O -0.446722 1.573916 27 O -0.443522 1.145954 28 O -0.441060 1.571192 29 O -0.405581 1.357400 30 O -0.397912 1.213043 31 O -0.389625 1.719806 32 O -0.384140 1.292049 33 O -0.373306 1.574189 34 O -0.355256 2.367774 35 O -0.348834 1.413424 36 O -0.328552 1.795911 37 O -0.319412 1.471035 38 O -0.317079 1.391272 39 O -0.286264 1.368274 40 O -0.198003 1.279363 41 O -0.185588 1.798871 42 V -0.006997 1.479281 43 V 0.010234 1.673670 44 V 0.083828 0.940309 45 V 0.112332 0.984845 46 V 0.119129 1.771312 47 V 0.122445 1.841456 48 V 0.123166 0.999861 49 V 0.135174 1.073624 50 V 0.144251 1.535406 51 V 0.145253 1.041362 52 V 0.163926 1.653167 53 V 0.171437 1.388938 54 V 0.177665 1.367834 55 V 0.192677 1.271057 56 V 0.197764 2.352881 57 V 0.203010 1.219761 58 V 0.228941 1.313976 59 V 0.236141 1.143844 60 V 0.242770 1.413399 61 V 0.249121 1.439760 62 V 0.304394 1.683511 63 V 0.313666 1.479550 64 V 0.326637 1.752541 65 V 0.370179 2.525690 66 V 0.432192 1.929730 67 V 0.473972 1.814253 68 V 0.478032 1.842541 69 V 0.491382 1.616210 70 V 0.508337 2.037450 71 V 0.523192 2.094381 72 V 0.546561 2.522393 73 V 0.547896 1.756438 74 V 0.548674 2.107035 75 V 0.568918 2.371174 76 V 0.579341 2.172061 77 V 0.607442 2.323948 78 V 0.613359 1.951054 79 V 0.618273 1.942642 80 V 0.636293 2.358617 81 V 0.663081 2.521673 82 V 0.678656 2.532195 83 V 0.712789 2.399256 84 V 0.722913 2.418301 85 V 0.740940 2.512456 86 V 0.751880 2.579640 87 V 0.775371 2.174520 88 V 0.795753 2.394497 89 V 0.798831 2.615012 90 V 0.810728 2.532908 91 V 0.828499 2.500824 92 V 0.842306 2.285610 93 V 0.854429 2.765804 94 V 0.864464 2.706909 95 V 0.880609 2.597221 96 V 0.884459 2.489320 97 V 0.885209 2.710523 98 V 0.887098 2.868780 99 V 0.898044 2.577091 100 V 0.913895 2.700476 101 V 0.937171 2.655113 102 V 0.940318 2.589436 103 V 0.951306 2.715704 104 V 1.007853 2.256020 105 V 1.014388 2.336945 106 V 1.022948 2.836623 107 V 1.027353 2.464388 108 V 1.092193 3.075970 109 V 1.099267 2.651358 110 V 1.114163 2.825306 111 V 1.149311 2.616171 112 V 1.151927 3.000521 113 V 1.189658 2.471628 114 V 1.204084 2.548371 115 V 1.251239 2.394754 116 V 1.264406 2.522788 117 V 1.367369 2.620358 118 V 1.370445 2.851603 119 V 1.398384 2.557894 120 V 1.427068 2.655303 121 V 1.432130 2.569554 122 V 1.438586 2.643929 123 V 1.475717 2.604570 124 V 1.492115 2.727480 125 V 1.526434 2.731763 126 V 1.585301 2.729018 127 V 1.639998 2.848133 128 V 1.660990 2.867594 129 V 1.720443 2.847893 130 V 1.723380 2.956056 131 V 1.758496 2.890289 132 V 1.770948 3.083959 133 V 1.794196 3.089655 134 V 1.860048 3.080452 135 V 1.877822 3.223203 136 V 1.885402 3.369251 137 V 1.908369 3.243942 138 V 1.935734 3.247824 139 V 1.958275 3.420327 140 V 1.976520 3.550033 141 V 1.978377 3.707906 142 V 1.981080 3.542516 143 V 2.000526 3.502437 144 V 2.019431 3.665482 145 V 2.041453 3.521707 146 V 2.088950 3.491148 147 V 2.120226 3.689695 148 V 2.140869 3.518159 149 V 2.160248 3.640431 150 V 2.230108 3.505908 151 V 2.254838 3.549517 152 V 2.261982 3.557563 153 V 2.279889 3.600276 154 V 2.292008 3.678884 155 V 2.309737 3.819033 156 V 2.318606 3.601872 157 V 2.371245 3.779410 158 V 2.401551 3.845178 159 V 2.434538 3.875432 160 V 2.448125 3.771249 161 V 2.451496 3.854451 162 V 2.484038 3.927398 163 V 2.522322 3.909026 164 V 2.545400 4.007612 165 V 2.599009 4.362537 166 V 2.627491 4.428112 167 V 2.645236 4.262296 168 V 2.675684 4.223248 169 V 2.693015 4.304454 170 V 2.694448 4.369075 171 V 2.736184 4.291674 172 V 2.765914 4.303052 173 V 2.804085 4.577897 174 V 2.866943 4.486078 175 V 2.879888 4.651916 176 V 2.944613 4.768245 177 V 3.105842 4.916337 178 V 3.131323 4.839093 179 V 4.006338 10.862883 180 V 4.106042 10.794563 181 V 4.127665 10.147732 182 V 4.251905 10.394067 183 V 4.268070 10.250214 184 V 4.362156 10.479708 185 V 4.370139 10.259171 186 V 4.448628 10.340669 187 V 4.489310 10.367692 188 V 4.649692 10.705085 189 V 4.874796 11.553812 Total kinetic energy from orbitals= 4.958571233785D+02 Exact polarizability: 121.164 0.000 96.575 -6.402 0.000 86.085 Approx polarizability: 203.949 0.000 180.119 -8.206 0.000 127.239 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 --- -528.5987 -6.8671 -2.1909 -0.0008 -0.0007 -0.0007 Low frequencies --- 12.4054 98.6578 123.9035 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.4940200 5.1113916 8.9513082 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 -- -528.5987 98.6524 123.8993 Red. masses -- 6.9494 4.2687 2.4724 Frc consts -- 1.1441 0.0245 0.0224 IR Inten -- 0.4079 0.0099 10.1135 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 0.15 2 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 3 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 4 1 0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 0.63 5 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 6 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 7 1 0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 0.06 8 8 0.03 0.02 -0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 9 8 0.03 -0.02 -0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 10 6 -0.33 0.08 -0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 11 1 -0.16 0.06 -0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 12 6 -0.01 0.06 -0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 13 1 0.16 -0.01 0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 14 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 15 1 0.16 0.01 0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 16 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 17 1 -0.16 -0.06 -0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 18 6 0.00 0.00 0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 19 1 0.11 0.02 -0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 20 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 21 6 0.00 0.00 0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 22 1 0.03 0.01 0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 23 1 0.11 -0.02 -0.10 0.07 -0.10 0.02 0.06 0.01 0.02 4 5 6 A A A Frequencies -- 135.3167 173.4322 200.5760 Red. masses -- 4.5063 4.0397 1.8509 Frc consts -- 0.0486 0.0716 0.0439 IR Inten -- 0.0261 0.4450 0.0459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.19 0.00 0.16 0.00 0.00 0.00 2 6 -0.06 -0.07 -0.09 -0.02 0.00 -0.09 0.01 0.02 0.00 3 6 0.06 -0.07 0.09 -0.02 0.00 -0.09 -0.01 0.02 0.00 4 1 0.00 -0.06 0.00 0.17 0.00 0.27 0.00 0.05 0.00 5 1 0.09 -0.09 -0.06 -0.09 0.01 -0.10 0.00 0.03 0.01 6 1 -0.09 -0.09 0.06 -0.09 -0.01 -0.10 0.00 0.03 -0.01 7 1 0.00 0.21 0.00 0.30 0.00 0.13 0.00 -0.05 0.00 8 8 0.08 -0.02 0.18 0.12 0.00 0.09 -0.04 0.01 -0.05 9 8 -0.08 -0.02 -0.18 0.12 0.00 0.09 0.04 0.01 0.05 10 6 -0.20 0.07 -0.16 -0.04 0.00 -0.06 0.00 -0.02 0.01 11 1 -0.28 0.08 -0.22 -0.04 0.00 -0.07 -0.03 -0.01 0.02 12 6 -0.08 0.02 -0.08 0.05 0.00 0.06 -0.02 -0.03 -0.02 13 1 -0.16 0.05 -0.15 0.15 0.00 0.13 -0.06 -0.02 -0.06 14 6 0.08 0.02 0.08 0.05 0.00 0.06 0.02 -0.03 0.02 15 1 0.16 0.05 0.15 0.15 0.00 0.13 0.06 -0.02 0.06 16 6 0.20 0.07 0.16 -0.04 0.00 -0.06 0.00 -0.02 -0.01 17 1 0.28 0.08 0.22 -0.04 0.00 -0.07 0.03 -0.01 -0.02 18 6 -0.03 -0.01 0.05 -0.21 0.00 -0.11 -0.16 0.01 -0.05 19 1 -0.20 -0.04 0.23 -0.30 -0.01 -0.02 -0.42 0.21 0.10 20 1 -0.10 -0.05 -0.13 -0.24 0.02 -0.23 -0.31 -0.16 -0.31 21 6 0.03 -0.01 -0.05 -0.21 0.00 -0.11 0.16 0.01 0.05 22 1 0.10 -0.05 0.13 -0.24 -0.02 -0.23 0.31 -0.16 0.31 23 1 0.20 -0.04 -0.23 -0.30 0.01 -0.02 0.42 0.21 -0.10 7 8 9 A A A Frequencies -- 244.2280 278.2722 369.6827 Red. masses -- 6.9646 4.5439 3.0220 Frc consts -- 0.2448 0.2073 0.2433 IR Inten -- 0.3916 0.2562 0.6280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.13 0.00 -0.05 0.00 0.00 0.01 2 6 -0.12 0.25 0.00 0.05 -0.01 -0.12 0.12 0.00 0.16 3 6 0.12 0.25 0.00 0.05 0.01 -0.12 0.12 0.00 0.16 4 1 0.00 -0.35 0.00 0.14 0.00 -0.13 -0.01 0.00 0.07 5 1 -0.22 0.31 0.01 0.08 0.03 -0.07 0.18 -0.01 0.17 6 1 0.22 0.31 -0.01 0.08 -0.03 -0.07 0.18 0.01 0.17 7 1 0.00 0.08 0.00 0.04 0.00 -0.04 0.05 0.00 0.00 8 8 0.31 0.06 0.10 0.17 -0.01 0.01 -0.03 0.01 -0.03 9 8 -0.31 0.06 -0.10 0.17 0.01 0.01 -0.03 -0.01 -0.03 10 6 0.06 -0.10 0.08 -0.05 -0.01 0.10 0.12 -0.01 0.04 11 1 0.00 -0.09 0.06 -0.08 -0.01 0.12 0.20 -0.03 0.08 12 6 0.02 -0.12 0.03 -0.25 0.00 -0.08 -0.04 0.00 -0.12 13 1 0.02 -0.14 0.05 -0.46 0.00 -0.23 -0.15 -0.02 -0.18 14 6 -0.02 -0.12 -0.03 -0.25 0.00 -0.08 -0.04 0.00 -0.12 15 1 -0.02 -0.14 -0.05 -0.46 0.00 -0.23 -0.15 0.02 -0.18 16 6 -0.06 -0.10 -0.08 -0.05 0.01 0.10 0.12 0.01 0.04 17 1 0.00 -0.09 -0.06 -0.08 0.01 0.12 0.20 0.03 0.08 18 6 -0.04 -0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 19 1 -0.05 -0.01 -0.07 0.02 0.01 0.09 -0.32 0.00 0.15 20 1 -0.05 -0.10 -0.05 0.01 0.00 0.14 -0.19 0.01 -0.28 21 6 0.04 -0.08 0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 22 1 0.05 -0.10 0.05 0.01 0.00 0.14 -0.19 -0.01 -0.28 23 1 0.05 -0.01 0.07 0.02 -0.01 0.09 -0.32 0.00 0.15 10 11 12 A A A Frequencies -- 507.8388 539.4473 592.9105 Red. masses -- 4.7151 4.0286 3.8957 Frc consts -- 0.7165 0.6907 0.8069 IR Inten -- 6.5679 0.8314 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 -0.20 0.00 -0.17 0.01 0.00 0.03 0.19 0.00 0.18 3 6 0.20 0.00 0.17 -0.01 0.00 -0.03 -0.19 0.00 -0.18 4 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 5 1 -0.13 0.03 -0.12 0.10 0.05 0.11 0.24 0.04 0.23 6 1 0.13 0.03 0.12 -0.10 0.05 -0.11 -0.24 0.04 -0.23 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 8 8 -0.06 0.03 -0.06 0.01 0.01 0.01 0.05 -0.03 0.06 9 8 0.06 0.03 0.06 -0.01 0.01 -0.01 -0.05 -0.03 -0.06 10 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 -0.11 0.03 0.01 11 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 0.05 0.02 -0.02 12 6 0.14 0.04 0.20 0.21 -0.14 0.00 0.04 0.06 0.16 13 1 0.31 -0.03 0.37 0.45 -0.05 0.11 0.18 -0.04 0.33 14 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.06 -0.16 15 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 -0.18 -0.04 -0.33 16 6 0.11 0.05 0.02 -0.02 -0.03 0.14 0.11 0.03 -0.01 17 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 -0.05 0.02 0.02 18 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 0.01 -0.06 -0.04 19 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 -0.17 -0.03 0.11 20 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 -0.05 -0.08 -0.25 21 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 -0.01 -0.06 0.04 22 1 0.02 -0.10 0.17 0.08 0.09 -0.12 0.05 -0.08 0.25 23 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 0.17 -0.03 -0.11 13 14 15 A A A Frequencies -- 595.6398 707.3292 745.7389 Red. masses -- 5.4305 1.2346 5.6416 Frc consts -- 1.1352 0.3639 1.8485 IR Inten -- 0.8993 31.5597 1.8815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 2 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 3 6 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 4 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 5 1 -0.20 0.00 -0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 6 1 -0.20 0.00 -0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 7 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 8 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 9 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 10 6 0.02 0.31 0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 11 1 0.04 0.30 0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 12 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 13 1 0.03 -0.21 -0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 14 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 15 1 0.03 0.21 -0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 16 6 0.02 -0.31 0.02 0.01 0.05 0.01 0.01 0.01 0.01 17 1 0.04 -0.30 0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 18 6 -0.05 -0.05 0.20 0.00 0.00 0.02 0.02 0.01 0.00 19 1 -0.14 0.11 0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 20 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 21 6 -0.05 0.05 0.20 0.00 0.00 0.02 0.02 -0.01 0.00 22 1 -0.09 -0.04 -0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 23 1 -0.14 -0.11 0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 16 17 18 A A A Frequencies -- 782.7738 811.9743 834.8126 Red. masses -- 1.2026 1.8106 1.4795 Frc consts -- 0.4342 0.7033 0.6075 IR Inten -- 8.7775 0.0029 19.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 2 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 3 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 4 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 5 1 0.37 0.21 0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 6 1 0.37 -0.21 0.32 -0.18 0.05 -0.21 0.36 -0.21 0.42 7 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 8 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 9 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 10 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 11 1 0.06 0.03 0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 12 6 -0.03 0.00 -0.03 -0.10 0.04 -0.03 -0.06 0.01 0.00 13 1 0.22 -0.09 0.21 0.15 0.00 0.17 0.14 -0.04 0.18 14 6 -0.03 0.00 -0.03 0.10 0.04 0.03 0.06 0.01 0.00 15 1 0.22 0.09 0.21 -0.15 0.00 -0.17 -0.14 -0.04 -0.18 16 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 17 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.10 18 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 0.02 0.01 0.06 19 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 -0.07 -0.02 0.15 20 1 0.07 0.09 0.16 0.00 0.04 -0.10 -0.03 -0.01 -0.05 21 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 22 1 0.07 -0.09 0.16 0.00 0.04 0.10 0.03 -0.01 0.05 23 1 0.15 0.12 -0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 19 20 21 A A A Frequencies -- 840.1835 855.6593 875.8037 Red. masses -- 2.2495 1.4302 3.2704 Frc consts -- 0.9356 0.6169 1.4780 IR Inten -- 0.0195 0.2015 20.2853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.17 -0.08 3 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.17 0.08 4 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 5 1 -0.04 -0.04 -0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 6 1 -0.04 0.04 -0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 10 6 0.03 -0.08 -0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 11 1 0.01 -0.07 -0.24 0.14 0.03 0.18 0.21 -0.07 0.09 12 6 0.05 -0.01 -0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 13 1 0.03 0.02 -0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 14 6 0.05 0.01 -0.05 0.02 -0.01 0.04 0.04 0.02 0.03 15 1 0.03 -0.02 -0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 16 6 0.03 0.08 -0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 17 1 0.01 0.07 -0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 18 6 -0.11 0.14 0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 19 1 0.21 -0.15 -0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 20 1 0.08 0.41 0.35 0.13 0.18 0.17 0.01 0.04 -0.05 21 6 -0.11 -0.14 0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 22 1 0.08 -0.41 0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 23 1 0.21 0.15 -0.06 0.22 0.31 -0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8142 948.6148 961.8577 Red. masses -- 2.2216 3.1678 1.2944 Frc consts -- 1.1195 1.6795 0.7056 IR Inten -- 0.6121 48.4865 1.5852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 2 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 3 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 4 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 5 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 6 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 7 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 8 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 9 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 10 6 -0.01 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 11 1 -0.05 -0.11 -0.26 -0.06 -0.02 -0.08 0.50 -0.07 0.15 12 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 13 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.24 0.10 -0.20 14 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 15 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.24 -0.10 -0.20 16 6 0.01 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 17 1 0.05 -0.11 0.26 0.06 -0.02 0.08 0.50 0.07 0.15 18 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 19 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 20 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 21 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 22 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 23 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 25 26 27 A A A Frequencies -- 962.4976 1007.0520 1012.0672 Red. masses -- 1.7866 5.4183 1.7598 Frc consts -- 0.9752 3.2376 1.0620 IR Inten -- 12.9405 19.5924 7.3785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 2 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 0.02 0.02 0.01 3 6 0.01 0.01 0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 4 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 5 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 6 1 0.07 0.04 0.01 0.15 -0.24 -0.08 0.08 -0.01 0.05 7 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 8 8 0.00 -0.02 0.00 -0.05 -0.17 0.02 0.01 -0.01 0.00 9 8 0.00 -0.02 0.00 -0.05 0.17 0.02 -0.01 -0.01 0.00 10 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 11 1 0.13 -0.11 -0.01 -0.23 0.01 -0.03 0.49 0.00 0.34 12 6 0.03 0.04 0.12 0.00 -0.01 -0.03 0.08 -0.06 -0.05 13 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 14 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 15 1 0.51 0.13 0.33 0.09 0.01 0.04 0.15 0.02 0.27 16 6 0.01 -0.10 0.02 0.02 0.03 0.04 0.05 0.09 0.04 17 1 -0.13 -0.11 0.01 -0.23 -0.01 -0.03 -0.49 0.00 -0.34 18 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 19 1 -0.06 0.08 0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 20 1 -0.02 0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 21 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 22 1 0.02 0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 23 1 0.06 0.08 -0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 28 29 30 A A A Frequencies -- 1022.2373 1053.6424 1071.1715 Red. masses -- 2.7687 1.9942 2.0392 Frc consts -- 1.7046 1.3044 1.3786 IR Inten -- 5.1656 5.9394 96.9400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 -0.13 2 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 3 6 0.01 0.02 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 4 1 -0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 -0.11 5 1 -0.01 -0.13 -0.08 -0.06 0.00 0.03 -0.29 0.50 0.17 6 1 -0.01 0.13 -0.08 0.06 0.00 -0.03 -0.29 -0.50 0.17 7 1 -0.01 0.00 0.02 0.00 0.05 0.00 0.09 0.00 -0.11 8 8 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.08 0.00 0.06 9 8 0.01 0.00 -0.01 0.02 0.01 -0.01 -0.08 0.00 0.06 10 6 0.05 0.13 0.02 0.07 0.04 0.05 0.03 0.00 0.04 11 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 -0.14 0.03 -0.08 12 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 -0.01 0.03 0.00 13 1 0.03 0.07 0.21 0.00 -0.01 -0.08 0.05 0.08 0.01 14 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 -0.01 -0.03 0.00 15 1 0.03 -0.07 0.21 0.00 -0.01 0.08 0.05 -0.08 0.01 16 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 0.03 0.00 0.04 17 1 0.15 -0.17 -0.33 0.13 0.07 0.06 -0.14 -0.03 -0.08 18 6 0.03 0.15 -0.06 0.17 -0.01 0.01 0.01 0.01 -0.02 19 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 -0.12 0.05 20 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 0.03 0.10 -0.06 21 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 0.01 -0.01 -0.02 22 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 0.03 -0.10 -0.06 23 1 0.03 -0.17 -0.06 0.25 0.05 -0.38 0.00 0.12 0.05 31 32 33 A A A Frequencies -- 1095.1835 1111.4434 1158.1760 Red. masses -- 3.1576 1.7231 1.4829 Frc consts -- 2.2314 1.2541 1.1720 IR Inten -- 0.6333 0.6243 6.9970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 2 6 -0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 -0.01 3 6 0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 -0.01 4 1 0.00 0.16 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 5 1 -0.58 -0.11 -0.04 0.03 -0.03 0.00 0.02 -0.01 -0.01 6 1 0.58 -0.11 0.04 0.03 0.03 0.00 0.02 0.01 -0.01 7 1 0.00 0.19 0.00 -0.01 0.00 0.01 0.61 0.00 -0.29 8 8 -0.10 0.04 0.10 0.01 0.00 0.00 0.02 0.01 0.05 9 8 0.10 0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 0.05 10 6 -0.02 -0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 11 1 0.04 -0.03 0.01 0.10 0.03 -0.31 0.02 0.00 -0.02 12 6 -0.02 0.01 0.01 -0.04 0.10 0.03 0.00 0.00 0.00 13 1 0.01 0.01 0.02 0.13 0.47 -0.10 -0.01 -0.02 0.01 14 6 0.02 0.01 -0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 15 1 -0.01 0.01 -0.02 0.13 -0.47 -0.10 -0.01 0.02 0.01 16 6 0.02 -0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 17 1 -0.04 -0.03 -0.01 0.10 -0.03 -0.31 0.02 0.00 -0.02 18 6 -0.04 0.00 -0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 19 1 0.05 -0.01 -0.08 -0.03 -0.24 0.11 0.01 0.03 -0.02 20 1 0.01 0.05 0.09 -0.01 -0.16 0.12 -0.01 -0.03 0.02 21 6 0.04 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 22 1 -0.01 0.05 -0.09 -0.01 0.16 0.12 -0.01 0.03 0.02 23 1 -0.05 -0.01 0.08 -0.03 0.24 0.11 0.01 -0.03 -0.02 34 35 36 A A A Frequencies -- 1184.5630 1184.8320 1206.1659 Red. masses -- 1.1410 1.1723 1.8402 Frc consts -- 0.9433 0.9696 1.5774 IR Inten -- 47.0616 0.0017 208.1021 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 -0.06 2 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 3 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.06 0.05 -0.05 4 1 0.04 0.00 -0.06 0.00 0.02 0.00 0.09 0.00 -0.09 5 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.31 -0.31 -0.18 6 1 0.00 0.03 -0.05 0.00 0.00 0.01 0.31 0.31 -0.18 7 1 -0.05 0.00 0.01 0.00 -0.02 0.00 -0.03 0.00 -0.03 8 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 0.08 9 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 10 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 0.01 0.01 0.00 11 1 0.18 0.02 -0.37 -0.29 -0.05 0.46 -0.10 0.00 0.18 12 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 0.00 0.01 0.00 13 1 -0.17 -0.38 0.15 0.16 0.36 -0.15 0.10 0.23 -0.09 14 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 -0.01 0.00 15 1 -0.17 0.38 0.15 -0.16 0.36 0.15 0.10 -0.23 -0.09 16 6 0.02 0.00 -0.01 0.04 -0.04 -0.05 0.01 -0.01 0.00 17 1 0.18 -0.02 -0.37 0.29 -0.05 -0.46 -0.10 0.00 0.18 18 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 19 1 0.02 0.03 -0.05 -0.01 -0.10 0.05 0.07 0.27 -0.20 20 1 -0.06 -0.28 0.19 -0.01 -0.06 0.04 -0.02 -0.01 0.02 21 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 22 1 -0.06 0.28 0.19 0.01 -0.06 -0.04 -0.02 0.01 0.02 23 1 0.02 -0.03 -0.05 0.01 -0.10 -0.05 0.07 -0.27 -0.20 37 38 39 A A A Frequencies -- 1208.0491 1236.2885 1298.9141 Red. masses -- 1.0527 1.1802 1.0918 Frc consts -- 0.9052 1.0628 1.0853 IR Inten -- 0.0160 22.2141 3.1974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 3 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 4 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 5 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 6 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 7 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 8 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 9 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 11 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 13 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 15 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 16 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 17 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 18 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 19 1 0.00 0.01 0.00 0.11 0.41 -0.33 0.04 0.51 -0.21 20 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 21 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 22 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 23 1 0.00 0.01 0.00 0.11 -0.41 -0.33 -0.04 0.51 0.21 40 41 42 A A A Frequencies -- 1307.2626 1318.7675 1371.3705 Red. masses -- 1.2656 1.9464 1.3132 Frc consts -- 1.2743 1.9945 1.4551 IR Inten -- 0.0002 6.0119 0.8573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 3 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 4 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 0.03 0.00 5 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 6 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 7 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 8 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.05 0.02 0.10 0.02 0.01 -0.03 11 1 0.00 0.00 0.00 0.02 0.02 0.02 -0.17 0.01 0.28 12 6 0.00 0.00 0.00 0.05 0.05 -0.05 0.02 0.04 -0.02 13 1 0.01 0.01 0.00 0.09 0.14 -0.09 -0.11 -0.24 0.09 14 6 0.00 0.00 0.00 0.05 -0.05 -0.05 -0.02 0.04 0.02 15 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 0.11 -0.24 -0.09 16 6 0.00 0.00 0.00 -0.05 -0.02 0.10 -0.02 0.01 0.03 17 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.17 0.01 -0.28 18 6 0.00 0.00 0.01 0.01 0.12 -0.08 -0.02 -0.08 0.06 19 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 0.08 0.24 -0.18 20 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 0.06 0.36 -0.27 21 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 0.02 -0.08 -0.06 22 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 -0.06 0.36 0.27 23 1 -0.01 0.05 0.03 -0.07 0.23 0.17 -0.08 0.24 0.18 43 44 45 A A A Frequencies -- 1403.4683 1453.9348 1464.5694 Red. masses -- 1.5892 2.5677 1.3329 Frc consts -- 1.8443 3.1980 1.6844 IR Inten -- 2.7723 80.9769 4.2225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 4 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 5 1 0.01 0.00 0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 6 1 -0.01 0.00 -0.01 0.39 0.15 -0.17 0.10 0.14 -0.05 7 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 8 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 9 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 10 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 11 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 12 6 -0.01 -0.06 0.00 0.04 0.06 -0.03 0.00 0.00 0.00 13 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 14 6 0.01 -0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 15 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 16 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 17 1 -0.21 0.05 0.30 0.04 0.03 -0.27 0.01 0.00 0.00 18 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 19 1 0.07 0.16 -0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 20 1 0.01 0.24 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 21 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 22 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 23 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 1482.8427 1521.1869 1540.3474 Red. masses -- 1.9114 1.1015 1.2943 Frc consts -- 2.4762 1.5017 1.8093 IR Inten -- 16.9879 1.3339 6.2210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 2 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 3 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 4 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 5 1 0.11 -0.04 -0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 6 1 0.11 0.04 -0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 7 1 0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 8 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 6 0.09 0.00 -0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 11 1 -0.30 0.00 0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 12 6 -0.02 0.11 0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 13 1 -0.20 -0.23 0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 14 6 -0.02 -0.11 0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 15 1 -0.20 0.23 0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 16 6 0.09 0.00 -0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 17 1 -0.30 0.00 0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 18 6 -0.01 0.03 0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 19 1 -0.06 -0.05 0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 20 1 -0.01 -0.09 0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 21 6 -0.01 -0.03 0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 22 1 -0.01 0.09 0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 23 1 -0.06 0.05 0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 49 50 51 A A A Frequencies -- 1559.6646 1583.1084 1601.8481 Red. masses -- 2.9993 1.0960 3.6495 Frc consts -- 4.2986 1.6184 5.5173 IR Inten -- 8.1073 7.1139 1.9663 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 2 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.00 0.04 0.09 0.00 -0.68 0.00 0.00 0.00 5 1 -0.09 0.06 0.14 0.00 0.00 -0.01 0.02 0.00 0.01 6 1 -0.09 -0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 7 1 -0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 8 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 10 6 -0.05 -0.08 0.06 0.00 0.00 0.00 0.14 0.08 -0.17 11 1 -0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 0.10 0.25 12 6 0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 0.16 13 1 -0.15 -0.21 0.10 0.00 0.00 0.00 0.09 0.45 -0.04 14 6 0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 -0.16 15 1 -0.15 0.21 0.10 0.00 0.00 0.00 -0.09 0.45 0.04 16 6 -0.05 0.08 0.06 0.00 0.00 0.00 -0.14 0.08 0.17 17 1 -0.06 0.09 0.02 0.00 0.00 0.00 0.14 0.10 -0.25 18 6 -0.01 -0.01 0.03 0.00 0.01 0.00 0.02 0.00 -0.03 19 1 0.28 -0.08 -0.22 0.04 -0.03 -0.03 0.11 -0.06 -0.09 20 1 -0.14 -0.07 -0.37 -0.03 -0.05 -0.03 -0.04 -0.01 -0.23 21 6 -0.01 0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 22 1 -0.14 0.07 -0.37 -0.03 0.05 -0.03 0.04 -0.01 0.23 23 1 0.28 0.08 -0.22 0.04 0.03 -0.03 -0.11 -0.06 0.09 52 53 54 A A A Frequencies -- 3017.4269 3020.7869 3036.3584 Red. masses -- 1.0737 1.0554 1.0696 Frc consts -- 5.7597 5.6740 5.8098 IR Inten -- 20.5554 106.6414 72.4676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 19 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 20 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 21 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 22 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 23 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 55 56 57 A A A Frequencies -- 3061.0630 3069.2967 3087.5313 Red. masses -- 1.1152 1.0900 1.0936 Frc consts -- 6.1569 6.0500 6.1421 IR Inten -- 86.4967 7.6572 35.9366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.84 0.00 0.15 0.00 0.00 0.00 0.05 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 0.00 0.50 0.00 0.00 0.00 0.02 0.00 0.09 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 0.00 0.00 0.00 -0.06 0.02 0.01 0.06 -0.02 0.00 19 1 0.00 0.00 0.00 0.07 0.04 0.08 -0.12 -0.07 -0.14 20 1 0.06 -0.02 -0.02 0.62 -0.25 -0.18 -0.60 0.24 0.18 21 6 0.00 0.00 0.00 0.06 0.02 -0.01 0.06 0.02 0.00 22 1 0.06 0.02 -0.02 -0.62 -0.25 0.18 -0.60 -0.24 0.18 23 1 0.00 0.00 0.00 -0.07 0.04 -0.08 -0.12 0.07 -0.14 58 59 60 A A A Frequencies -- 3153.4867 3159.2471 3171.8847 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4744 IR Inten -- 4.9194 5.7981 49.5628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 11 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 12 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 13 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 14 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 15 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 16 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 17 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 20 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 23 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3185.8099 3291.0069 3307.7504 Red. masses -- 1.0972 1.0899 1.1013 Frc consts -- 6.5611 6.9549 7.0991 IR Inten -- 30.7714 0.0833 1.5840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 3 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 6 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.824311781.582651901.96247 X 0.99987 0.00000 -0.01602 Y 0.00000 1.00000 0.00000 Z 0.01602 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 0.04862 0.04554 Rotational constants (GHZ): 1.91013 1.01300 0.94888 1 imaginary frequencies ignored. Zero-point vibrational energy 509201.0 (Joules/Mol) 121.70196 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.94 178.26 194.69 249.53 288.58 (Kelvin) 351.39 400.37 531.89 730.67 776.14 853.06 856.99 1017.69 1072.95 1126.24 1168.25 1201.11 1208.84 1231.10 1260.08 1330.60 1364.84 1383.90 1384.82 1448.92 1456.14 1470.77 1515.95 1541.17 1575.72 1599.12 1666.35 1704.32 1704.71 1735.40 1738.11 1778.74 1868.85 1880.86 1897.41 1973.09 2019.28 2091.89 2107.19 2133.48 2188.65 2216.21 2244.01 2277.74 2304.70 4341.40 4346.23 4368.64 4404.18 4416.03 4442.26 4537.16 4545.45 4563.63 4583.66 4735.02 4759.11 Zero-point correction= 0.193944 (Hartree/Particle) Thermal correction to Energy= 0.203262 Thermal correction to Enthalpy= 0.204206 Thermal correction to Gibbs Free Energy= 0.159517 Sum of electronic and zero-point Energies= -500.294724 Sum of electronic and thermal Energies= -500.285407 Sum of electronic and thermal Enthalpies= -500.284463 Sum of electronic and thermal Free Energies= -500.329151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.549 36.598 94.055 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.771 30.637 23.537 Vibration 1 0.604 1.950 3.481 Vibration 2 0.610 1.929 3.039 Vibration 3 0.613 1.918 2.869 Vibration 4 0.627 1.875 2.398 Vibration 5 0.638 1.839 2.128 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 0.894 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 0.423863D-73 -73.372774 -168.947057 Total V=0 0.684348D+16 15.835277 36.462072 Vib (Bot) 0.897677D-87 -87.046880 -200.432848 Vib (Bot) 1 0.208085D+01 0.318241 0.732776 Vib (Bot) 2 0.164787D+01 0.216923 0.499484 Vib (Bot) 3 0.150453D+01 0.177402 0.408482 Vib (Bot) 4 0.116067D+01 0.064710 0.149001 Vib (Bot) 5 0.993895D+00 -0.002660 -0.006124 Vib (Bot) 6 0.801302D+00 -0.096204 -0.221518 Vib (Bot) 7 0.691541D+00 -0.160182 -0.368833 Vib (Bot) 8 0.492580D+00 -0.307523 -0.708097 Vib (Bot) 9 0.321374D+00 -0.492989 -1.135149 Vib (Bot) 10 0.293852D+00 -0.531871 -1.224679 Vib (Bot) 11 0.253677D+00 -0.595720 -1.371695 Vib (Bot) 12 0.251812D+00 -0.598924 -1.379074 Vib (V=0) 0.144934D+03 2.161172 4.976282 Vib (V=0) 1 0.264008D+01 0.421617 0.970808 Vib (V=0) 2 0.222206D+01 0.346755 0.798433 Vib (V=0) 3 0.208544D+01 0.319198 0.734980 Vib (V=0) 4 0.176379D+01 0.246447 0.567465 Vib (V=0) 5 0.161258D+01 0.207520 0.477833 Vib (V=0) 6 0.144450D+01 0.159718 0.367765 Vib (V=0) 7 0.135336D+01 0.131414 0.302593 Vib (V=0) 8 0.120188D+01 0.079861 0.183887 Vib (V=0) 9 0.109437D+01 0.039166 0.090183 Vib (V=0) 10 0.107996D+01 0.033406 0.076920 Vib (V=0) 11 0.106067D+01 0.025581 0.058902 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 0.640510D+06 5.806526 13.370020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019861 -0.000000001 -0.000036559 2 6 -0.000023242 -0.000014655 0.000003343 3 6 -0.000023244 0.000014659 0.000003343 4 1 0.000000413 -0.000000001 -0.000004863 5 1 0.000004928 -0.000004219 -0.000002653 6 1 0.000004930 0.000004219 -0.000002653 7 1 0.000015177 0.000000001 -0.000021416 8 8 -0.000024865 -0.000001621 0.000010552 9 8 -0.000024864 0.000001617 0.000010548 10 6 0.000026732 -0.000007749 0.000000714 11 1 0.000001625 -0.000000666 0.000004577 12 6 0.000002003 -0.000014632 0.000002218 13 1 -0.000001097 0.000000296 -0.000001486 14 6 0.000002004 0.000014633 0.000002219 15 1 -0.000001096 -0.000000296 -0.000001485 16 6 0.000026738 0.000007753 0.000000714 17 1 0.000001626 0.000000665 0.000004578 18 6 0.000012381 -0.000004038 0.000009868 19 1 0.000002784 0.000001549 -0.000002521 20 1 0.000000881 0.000003193 0.000006808 21 6 0.000012382 0.000004037 0.000009865 22 1 0.000000881 -0.000003195 0.000006811 23 1 0.000002785 -0.000001549 -0.000002522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036559 RMS 0.000010949 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034204 RMS 0.000006345 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 --- -0.03185 0.00088 0.00111 0.00177 0.00431 Eigenvalues --- 0.00510 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02138 0.02234 Eigenvalues --- 0.02573 0.02660 0.03099 0.03272 0.03676 Eigenvalues --- 0.03991 0.04145 0.04596 0.04651 0.04938 Eigenvalues --- 0.05187 0.05246 0.05743 0.05913 0.06426 Eigenvalues --- 0.06815 0.07163 0.08899 0.09285 0.11252 Eigenvalues --- 0.11861 0.12443 0.12617 0.15479 0.16311 Eigenvalues --- 0.18365 0.18742 0.23370 0.24271 0.26918 Eigenvalues --- 0.27589 0.29673 0.30154 0.30789 0.32285 Eigenvalues --- 0.32448 0.32889 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38196 0.38373 Eigenvalues --- 0.41343 0.41750 0.43952 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56532 -0.56532 0.16972 -0.16972 -0.14496 D35 D15 D19 R5 D71 1 0.14496 0.11836 -0.11836 0.11428 0.11058 Angle between quadratic step and forces= 68.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045133 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R2 2.07622 0.00001 0.00000 -0.00004 -0.00004 2.07618 R3 2.69184 -0.00002 0.00000 -0.00004 -0.00004 2.69179 R4 2.69184 -0.00002 0.00000 -0.00004 -0.00004 2.69179 R5 2.62510 0.00000 0.00000 0.00015 0.00015 2.62525 R6 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R7 2.63220 0.00001 0.00000 0.00001 0.00001 2.63220 R8 4.37619 0.00003 0.00000 -0.00029 -0.00029 4.37590 R9 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R10 2.63220 0.00001 0.00000 0.00001 0.00001 2.63220 R11 4.37619 0.00003 0.00000 -0.00029 -0.00029 4.37590 R12 4.43860 0.00001 0.00000 0.00252 0.00252 4.44112 R13 4.43860 0.00001 0.00000 0.00252 0.00252 4.44112 R14 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R15 2.62021 0.00000 0.00000 0.00009 0.00009 2.62029 R16 2.86312 0.00000 0.00000 0.00004 0.00004 2.86317 R17 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R18 2.66032 0.00001 0.00000 -0.00004 -0.00004 2.66027 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.62021 0.00000 0.00000 0.00009 0.00009 2.62029 R21 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R22 2.86312 0.00000 0.00000 0.00004 0.00004 2.86317 R23 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R24 2.07026 0.00001 0.00000 0.00003 0.00003 2.07029 R25 2.94455 0.00000 0.00000 -0.00001 -0.00001 2.94454 R26 2.07026 0.00001 0.00000 0.00003 0.00003 2.07029 R27 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A1 1.92079 0.00001 0.00000 0.00012 0.00012 1.92092 A2 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A3 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A4 1.91799 -0.00001 0.00000 -0.00011 -0.00011 1.91789 A5 1.91799 -0.00001 0.00000 -0.00011 -0.00011 1.91789 A6 1.87428 0.00002 0.00000 0.00004 0.00004 1.87432 A7 2.21878 0.00000 0.00000 -0.00025 -0.00025 2.21853 A8 1.90231 0.00000 0.00000 -0.00003 -0.00003 1.90228 A9 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A10 1.99458 0.00000 0.00000 -0.00006 -0.00006 1.99452 A11 1.54421 0.00000 0.00000 -0.00007 -0.00007 1.54413 A12 1.86487 0.00001 0.00000 0.00070 0.00070 1.86557 A13 2.21878 0.00000 0.00000 -0.00025 -0.00025 2.21853 A14 1.90231 0.00000 0.00000 -0.00003 -0.00003 1.90228 A15 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A16 1.99458 0.00000 0.00000 -0.00006 -0.00006 1.99452 A17 1.54421 0.00000 0.00000 -0.00007 -0.00007 1.54413 A18 1.86487 0.00001 0.00000 0.00070 0.00070 1.86557 A19 1.82338 0.00002 0.00000 0.00062 0.00062 1.82399 A20 1.82338 0.00002 0.00000 0.00062 0.00062 1.82399 A21 1.05622 0.00000 0.00000 -0.00068 -0.00068 1.05554 A22 1.86548 -0.00001 0.00000 -0.00004 -0.00004 1.86544 A23 1.86548 -0.00001 0.00000 -0.00004 -0.00004 1.86544 A24 1.73916 0.00000 0.00000 0.00008 0.00008 1.73924 A25 1.72746 0.00000 0.00000 -0.00013 -0.00013 1.72734 A26 1.63541 0.00000 0.00000 0.00038 0.00038 1.63578 A27 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A28 2.01649 0.00000 0.00000 -0.00005 -0.00005 2.01644 A29 2.09886 0.00000 0.00000 -0.00009 -0.00009 2.09878 A30 2.09938 0.00000 0.00000 0.00001 0.00001 2.09938 A31 2.06744 0.00000 0.00000 -0.00002 -0.00002 2.06741 A32 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A33 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A34 2.06744 0.00000 0.00000 -0.00002 -0.00002 2.06741 A35 2.09938 0.00000 0.00000 0.00001 0.00001 2.09938 A36 1.72746 0.00000 0.00000 -0.00013 -0.00013 1.72734 A37 1.73916 0.00000 0.00000 0.00008 0.00008 1.73924 A38 1.63541 0.00000 0.00000 0.00038 0.00038 1.63578 A39 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A40 2.09886 0.00000 0.00000 -0.00009 -0.00009 2.09878 A41 2.01649 0.00000 0.00000 -0.00005 -0.00005 2.01644 A42 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A43 1.91094 0.00000 0.00000 0.00006 0.00006 1.91100 A44 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A45 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A46 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A47 1.94894 0.00000 0.00000 -0.00002 -0.00002 1.94893 A48 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15567 A49 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A50 1.91094 0.00000 0.00000 0.00006 0.00006 1.91100 A51 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A52 1.94894 0.00000 0.00000 -0.00002 -0.00002 1.94893 A53 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A54 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A55 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15567 D1 -2.59426 0.00000 0.00000 -0.00026 -0.00026 -2.59452 D2 2.59426 0.00000 0.00000 0.00026 0.00026 2.59452 D3 1.57676 0.00000 0.00000 -0.00030 -0.00030 1.57647 D4 0.48209 0.00000 0.00000 0.00022 0.00022 0.48231 D5 -0.48209 0.00000 0.00000 -0.00022 -0.00022 -0.48231 D6 -1.57676 0.00000 0.00000 0.00030 0.00030 -1.57647 D7 2.24032 0.00000 0.00000 0.00061 0.00061 2.24093 D8 -1.92790 0.00001 0.00000 0.00071 0.00071 -1.92719 D9 0.15786 0.00000 0.00000 0.00054 0.00054 0.15840 D10 -2.24032 0.00000 0.00000 -0.00061 -0.00061 -2.24093 D11 1.92790 -0.00001 0.00000 -0.00071 -0.00071 1.92719 D12 -0.15786 0.00000 0.00000 -0.00054 -0.00054 -0.15840 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.50823 0.00000 0.00000 0.00058 0.00058 -2.50765 D15 1.76600 -0.00001 0.00000 -0.00022 -0.00022 1.76578 D16 2.50823 0.00000 0.00000 -0.00058 -0.00058 2.50765 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.00896 -0.00001 0.00000 -0.00080 -0.00080 -2.00976 D19 -1.76600 0.00001 0.00000 0.00022 0.00022 -1.76578 D20 2.00896 0.00001 0.00000 0.00080 0.00080 2.00976 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.09860 0.00000 0.00000 0.00033 0.00033 0.09893 D23 2.69605 -0.00001 0.00000 -0.00024 -0.00024 2.69581 D24 -1.90999 -0.00001 0.00000 -0.00001 -0.00001 -1.91000 D25 0.98643 0.00000 0.00000 0.00009 0.00009 0.98652 D26 3.11369 0.00000 0.00000 0.00007 0.00007 3.11376 D27 -1.13286 0.00000 0.00000 0.00012 0.00012 -1.13274 D28 -1.25660 0.00000 0.00000 0.00038 0.00038 -1.25622 D29 0.87066 0.00000 0.00000 0.00036 0.00036 0.87103 D30 2.90730 0.00000 0.00000 0.00041 0.00041 2.90771 D31 3.02041 0.00000 0.00000 0.00039 0.00039 3.02080 D32 -1.13552 0.00000 0.00000 0.00037 0.00037 -1.13514 D33 0.90112 0.00000 0.00000 0.00042 0.00042 0.90154 D34 -0.09860 0.00000 0.00000 -0.00033 -0.00033 -0.09893 D35 -2.69605 0.00001 0.00000 0.00024 0.00024 -2.69581 D36 1.90999 0.00001 0.00000 0.00001 0.00001 1.91000 D37 -3.11369 0.00000 0.00000 -0.00007 -0.00007 -3.11376 D38 -0.98643 0.00000 0.00000 -0.00009 -0.00009 -0.98652 D39 1.13286 0.00000 0.00000 -0.00012 -0.00012 1.13274 D40 -0.87066 0.00000 0.00000 -0.00036 -0.00036 -0.87103 D41 1.25660 0.00000 0.00000 -0.00038 -0.00038 1.25622 D42 -2.90730 0.00000 0.00000 -0.00041 -0.00041 -2.90771 D43 1.13552 0.00000 0.00000 -0.00037 -0.00037 1.13514 D44 -3.02041 0.00000 0.00000 -0.00039 -0.00039 -3.02080 D45 -0.90112 0.00000 0.00000 -0.00042 -0.00042 -0.90154 D46 -1.26883 -0.00001 0.00000 0.00105 0.00105 -1.26778 D47 0.45310 0.00000 0.00000 0.00132 0.00132 0.45443 D48 1.26883 0.00001 0.00000 -0.00105 -0.00105 1.26778 D49 -0.45310 0.00000 0.00000 -0.00132 -0.00132 -0.45443 D50 -1.76007 0.00000 0.00000 0.00015 0.00015 -1.75993 D51 1.13873 0.00000 0.00000 0.00010 0.00010 1.13883 D52 0.09738 0.00000 0.00000 0.00016 0.00016 0.09754 D53 2.99618 0.00000 0.00000 0.00012 0.00012 2.99630 D54 2.78370 0.00000 0.00000 -0.00020 -0.00020 2.78350 D55 -0.60068 0.00000 0.00000 -0.00024 -0.00024 -0.60093 D56 -1.22235 0.00000 0.00000 0.00017 0.00017 -1.22219 D57 0.95846 0.00000 0.00000 0.00018 0.00018 0.95864 D58 2.95563 0.00000 0.00000 0.00019 0.00019 2.95582 D59 -3.01190 0.00000 0.00000 -0.00010 -0.00010 -3.01200 D60 -0.83108 0.00000 0.00000 -0.00009 -0.00009 -0.83118 D61 1.16608 0.00000 0.00000 -0.00008 -0.00008 1.16600 D62 0.56898 0.00000 0.00000 0.00023 0.00023 0.56921 D63 2.74979 0.00000 0.00000 0.00024 0.00024 2.75003 D64 -1.53623 0.00000 0.00000 0.00026 0.00026 -1.53597 D65 -2.90007 0.00000 0.00000 0.00004 0.00004 -2.90002 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90002 D69 -1.13873 0.00000 0.00000 -0.00010 -0.00010 -1.13883 D70 -2.99618 0.00000 0.00000 -0.00012 -0.00012 -2.99630 D71 0.60068 0.00000 0.00000 0.00024 0.00024 0.60093 D72 1.76007 0.00000 0.00000 -0.00015 -0.00015 1.75993 D73 -0.09738 0.00000 0.00000 -0.00016 -0.00016 -0.09754 D74 -2.78370 0.00000 0.00000 0.00020 0.00020 -2.78350 D75 -2.95563 0.00000 0.00000 -0.00019 -0.00019 -2.95582 D76 -0.95846 0.00000 0.00000 -0.00018 -0.00018 -0.95864 D77 1.22235 0.00000 0.00000 -0.00017 -0.00017 1.22219 D78 1.53623 0.00000 0.00000 -0.00025 -0.00025 1.53597 D79 -2.74979 0.00000 0.00000 -0.00024 -0.00024 -2.75003 D80 -0.56898 0.00000 0.00000 -0.00023 -0.00023 -0.56921 D81 -1.16608 0.00000 0.00000 0.00008 0.00008 -1.16600 D82 0.83108 0.00000 0.00000 0.00009 0.00009 0.83118 D83 3.01190 0.00000 0.00000 0.00010 0.00010 3.01200 D84 1.77253 -0.00001 0.00000 -0.00129 -0.00129 1.77124 D85 -2.49093 -0.00001 0.00000 -0.00130 -0.00130 -2.49223 D86 -0.41902 0.00000 0.00000 -0.00130 -0.00130 -0.42031 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 -2.15994 0.00001 0.00000 -0.00005 -0.00005 -2.15999 D89 2.08924 0.00000 0.00000 -0.00005 -0.00005 2.08918 D90 -2.08923 0.00000 0.00000 0.00005 0.00005 -2.08918 D91 2.03401 0.00000 0.00000 0.00000 0.00000 2.03401 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 2.15994 -0.00001 0.00000 0.00005 0.00005 2.15999 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 -2.03401 0.00000 0.00000 0.00000 0.00000 -2.03401 D96 -1.77253 0.00001 0.00000 0.00129 0.00129 -1.77124 D97 0.41902 0.00000 0.00000 0.00130 0.00130 0.42031 D98 2.49093 0.00001 0.00000 0.00130 0.00130 2.49223 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001723 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-9.833388D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4245 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4245 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3891 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,16) 2.3158 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,10) 2.3158 -DE/DX = 0.0 ! ! R12 R(7,20) 2.3488 -DE/DX = 0.0 ! ! R13 R(7,22) 2.3488 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,21) 1.5151 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0883 -DE/DX = 0.0 ! ! R18 R(12,14) 1.4078 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3866 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0891 -DE/DX = 0.0 ! ! R22 R(16,18) 1.5151 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0989 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0955 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0989 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0534 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.786 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.786 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.893 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.893 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3882 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1269 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9943 -DE/DX = 0.0 ! ! A9 A(3,2,16) 106.8165 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2811 -DE/DX = 0.0 ! ! A11 A(5,2,16) 88.4766 -DE/DX = 0.0 ! ! A12 A(9,2,16) 106.8493 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1269 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9943 -DE/DX = 0.0 ! ! A15 A(2,3,10) 106.8165 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2811 -DE/DX = 0.0 ! ! A17 A(6,3,10) 88.4766 -DE/DX = 0.0 ! ! A18 A(8,3,10) 106.8493 -DE/DX = 0.0 ! ! A19 A(1,7,20) 104.4719 -DE/DX = 0.0 ! ! A20 A(1,7,22) 104.4719 -DE/DX = 0.0 ! ! A21 A(20,7,22) 60.5167 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8841 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8841 -DE/DX = 0.0 ! ! A24 A(3,10,11) 99.6464 -DE/DX = 0.0 ! ! A25 A(3,10,12) 98.9763 -DE/DX = 0.0 ! ! A26 A(3,10,21) 93.7019 -DE/DX = 0.0 ! ! A27 A(11,10,12) 119.2221 -DE/DX = 0.0 ! ! A28 A(11,10,21) 115.5362 -DE/DX = 0.0 ! ! A29 A(12,10,21) 120.2561 -DE/DX = 0.0 ! ! A30 A(10,12,13) 120.2853 -DE/DX = 0.0 ! ! A31 A(10,12,14) 118.4553 -DE/DX = 0.0 ! ! A32 A(13,12,14) 119.7783 -DE/DX = 0.0 ! ! A33 A(12,14,15) 119.7783 -DE/DX = 0.0 ! ! A34 A(12,14,16) 118.4553 -DE/DX = 0.0 ! ! A35 A(15,14,16) 120.2853 -DE/DX = 0.0 ! ! A36 A(2,16,14) 98.9763 -DE/DX = 0.0 ! ! A37 A(2,16,17) 99.6464 -DE/DX = 0.0 ! ! A38 A(2,16,18) 93.7019 -DE/DX = 0.0 ! ! A39 A(14,16,17) 119.2221 -DE/DX = 0.0 ! ! A40 A(14,16,18) 120.2561 -DE/DX = 0.0 ! ! A41 A(17,16,18) 115.5362 -DE/DX = 0.0 ! ! A42 A(16,18,19) 107.6878 -DE/DX = 0.0 ! ! A43 A(16,18,20) 109.4887 -DE/DX = 0.0 ! ! A44 A(16,18,21) 112.7314 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6688 -DE/DX = 0.0 ! ! A46 A(19,18,21) 109.2785 -DE/DX = 0.0 ! ! A47 A(20,18,21) 111.6662 -DE/DX = 0.0 ! ! A48 A(7,20,18) 123.5187 -DE/DX = 0.0 ! ! A49 A(10,21,18) 112.7314 -DE/DX = 0.0 ! ! A50 A(10,21,22) 109.4887 -DE/DX = 0.0 ! ! A51 A(10,21,23) 107.6878 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.6662 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2785 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6688 -DE/DX = 0.0 ! ! A55 A(7,22,21) 123.5187 -DE/DX = 0.0 ! ! D1 D(4,1,7,20) -148.6401 -DE/DX = 0.0 ! ! D2 D(4,1,7,22) 148.6401 -DE/DX = 0.0 ! ! D3 D(8,1,7,20) 90.3419 -DE/DX = 0.0 ! ! D4 D(8,1,7,22) 27.622 -DE/DX = 0.0 ! ! D5 D(9,1,7,20) -27.622 -DE/DX = 0.0 ! ! D6 D(9,1,7,22) -90.3419 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 128.3609 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -110.4604 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) 9.0447 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -128.3609 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 110.4604 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) -9.0447 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) -143.7109 -DE/DX = 0.0 ! ! D15 D(5,2,3,10) 101.1843 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) 143.7109 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) -115.1048 -DE/DX = 0.0 ! ! D19 D(16,2,3,6) -101.1843 -DE/DX = 0.0 ! ! D20 D(16,2,3,8) 115.1048 -DE/DX = 0.0 ! ! D21 D(16,2,3,10) 0.0 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) 5.6494 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) 154.4723 -DE/DX = 0.0 ! ! D24 D(16,2,9,1) -109.4343 -DE/DX = 0.0 ! ! D25 D(3,2,16,14) 56.5182 -DE/DX = 0.0 ! ! D26 D(3,2,16,17) 178.4012 -DE/DX = 0.0 ! ! D27 D(3,2,16,18) -64.908 -DE/DX = 0.0 ! ! D28 D(5,2,16,14) -71.9978 -DE/DX = 0.0 ! ! D29 D(5,2,16,17) 49.8853 -DE/DX = 0.0 ! ! D30 D(5,2,16,18) 166.576 -DE/DX = 0.0 ! ! D31 D(9,2,16,14) 173.0567 -DE/DX = 0.0 ! ! D32 D(9,2,16,17) -65.0602 -DE/DX = 0.0 ! ! D33 D(9,2,16,18) 51.6305 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) -5.6494 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) -154.4723 -DE/DX = 0.0 ! ! D36 D(10,3,8,1) 109.4342 -DE/DX = 0.0 ! ! D37 D(2,3,10,11) -178.4012 -DE/DX = 0.0 ! ! D38 D(2,3,10,12) -56.5182 -DE/DX = 0.0 ! ! D39 D(2,3,10,21) 64.908 -DE/DX = 0.0 ! ! D40 D(6,3,10,11) -49.8853 -DE/DX = 0.0 ! ! D41 D(6,3,10,12) 71.9978 -DE/DX = 0.0 ! ! D42 D(6,3,10,21) -166.576 -DE/DX = 0.0 ! ! D43 D(8,3,10,11) 65.0602 -DE/DX = 0.0 ! ! D44 D(8,3,10,12) -173.0567 -DE/DX = 0.0 ! ! D45 D(8,3,10,21) -51.6305 -DE/DX = 0.0 ! ! D46 D(1,7,20,18) -72.6988 -DE/DX = 0.0 ! ! D47 D(22,7,20,18) 25.9609 -DE/DX = 0.0 ! ! D48 D(1,7,22,21) 72.6988 -DE/DX = 0.0 ! ! D49 D(20,7,22,21) -25.9609 -DE/DX = 0.0 ! ! D50 D(3,10,12,13) -100.8448 -DE/DX = 0.0 ! ! D51 D(3,10,12,14) 65.2444 -DE/DX = 0.0 ! ! D52 D(11,10,12,13) 5.5793 -DE/DX = 0.0 ! ! D53 D(11,10,12,14) 171.6685 -DE/DX = 0.0 ! ! D54 D(21,10,12,13) 159.4943 -DE/DX = 0.0 ! ! D55 D(21,10,12,14) -34.4165 -DE/DX = 0.0 ! ! D56 D(3,10,21,18) -70.0357 -DE/DX = 0.0 ! ! D57 D(3,10,21,22) 54.9159 -DE/DX = 0.0 ! ! D58 D(3,10,21,23) 169.3449 -DE/DX = 0.0 ! ! D59 D(11,10,21,18) -172.5691 -DE/DX = 0.0 ! ! D60 D(11,10,21,22) -47.6175 -DE/DX = 0.0 ! ! D61 D(11,10,21,23) 66.8115 -DE/DX = 0.0 ! ! D62 D(12,10,21,18) 32.5999 -DE/DX = 0.0 ! ! D63 D(12,10,21,22) 157.5515 -DE/DX = 0.0 ! ! D64 D(12,10,21,23) -88.0195 -DE/DX = 0.0 ! ! D65 D(10,12,14,15) -166.1616 -DE/DX = 0.0 ! ! D66 D(10,12,14,16) 0.0 -DE/DX = 0.0 ! ! D67 D(13,12,14,15) 0.0 -DE/DX = 0.0 ! ! D68 D(13,12,14,16) 166.1616 -DE/DX = 0.0 ! ! D69 D(12,14,16,2) -65.2444 -DE/DX = 0.0 ! ! D70 D(12,14,16,17) -171.6685 -DE/DX = 0.0 ! ! D71 D(12,14,16,18) 34.4165 -DE/DX = 0.0 ! ! D72 D(15,14,16,2) 100.8448 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) -5.5793 -DE/DX = 0.0 ! ! D74 D(15,14,16,18) -159.4943 -DE/DX = 0.0 ! ! D75 D(2,16,18,19) -169.3449 -DE/DX = 0.0 ! ! D76 D(2,16,18,20) -54.9159 -DE/DX = 0.0 ! ! D77 D(2,16,18,21) 70.0357 -DE/DX = 0.0 ! ! D78 D(14,16,18,19) 88.0194 -DE/DX = 0.0 ! ! D79 D(14,16,18,20) -157.5516 -DE/DX = 0.0 ! ! D80 D(14,16,18,21) -32.6 -DE/DX = 0.0 ! ! D81 D(17,16,18,19) -66.8115 -DE/DX = 0.0 ! ! D82 D(17,16,18,20) 47.6175 -DE/DX = 0.0 ! ! D83 D(17,16,18,21) 172.569 -DE/DX = 0.0 ! ! D84 D(16,18,20,7) 101.5584 -DE/DX = 0.0 ! ! D85 D(19,18,20,7) -142.7197 -DE/DX = 0.0 ! ! D86 D(21,18,20,7) -24.008 -DE/DX = 0.0 ! ! D87 D(16,18,21,10) 0.0 -DE/DX = 0.0 ! ! D88 D(16,18,21,22) -123.7555 -DE/DX = 0.0 ! ! D89 D(16,18,21,23) 119.7044 -DE/DX = 0.0 ! ! D90 D(19,18,21,10) -119.7043 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 116.5402 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) 0.0 -DE/DX = 0.0 ! ! D93 D(20,18,21,10) 123.7555 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 0.0 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -116.5401 -DE/DX = 0.0 ! ! D96 D(10,21,22,7) -101.5585 -DE/DX = 0.0 ! ! D97 D(18,21,22,7) 24.0079 -DE/DX = 0.0 ! ! D98 D(23,21,22,7) 142.7197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C9H12O2|SB6014|03- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||EX2_TSB3_EXO||0,1|C,-1.2020417812,0.2854505697,-0.02344655 4|C,0.4889090171,0.980027759,-1.3576222332|C,0.4889104614,-0.409116509 6,-1.3576256467|H,-2.2788596294,0.2854499431,-0.2381096993|H,0.7686628 145,1.630248133,-2.1696871798|H,0.7686658381,-1.0593324024,-2.16969363 1|H,-1.0343506231,0.2854480683,1.0623686937|O,-0.5938698491,-0.8624722 413,-0.6078126739|O,-0.5938722998,1.4333775219,-0.6078070501|C,2.40492 79783,-1.0790910425,-0.2427920557|H,2.3026068957,-2.1592447953,-0.3369 884703|C,3.3473363605,-0.418431583,-1.0160495346|H,3.9130678349,-0.958 9279255,-1.7724920361|C,3.3473346198,0.9893475972,-1.01604624|H,3.9130 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8,-0.00000661,-0.11505666,0.06020914,-0.16934700,0.00418760,-0.0029727 6,0.00638520,0.12319779,-0.05881104,0.18659069||0.00001986,0.,0.000036 56,0.00002324,0.00001466,-0.00000334,0.00002324,-0.00001466,-0.0000033 4,-0.00000041,0.,0.00000486,-0.00000493,0.00000422,0.00000265,-0.00000 493,-0.00000422,0.00000265,-0.00001518,0.,0.00002142,0.00002486,0.0000 0162,-0.00001055,0.00002486,-0.00000162,-0.00001055,-0.00002673,0.0000 0775,-0.00000071,-0.00000162,0.00000067,-0.00000458,-0.00000200,0.0000 1463,-0.00000222,0.00000110,-0.00000030,0.00000149,-0.00000200,-0.0000 1463,-0.00000222,0.00000110,0.00000030,0.00000149,-0.00002674,-0.00000 775,-0.00000071,-0.00000163,-0.00000067,-0.00000458,-0.00001238,0.0000 0404,-0.00000987,-0.00000278,-0.00000155,0.00000252,-0.00000088,-0.000 00319,-0.00000681,-0.00001238,-0.00000404,-0.00000987,-0.00000088,0.00 000320,-0.00000681,-0.00000278,0.00000155,0.00000252|||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 9 minutes 42.0 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 12:15:54 2017.