Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2292. 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 02-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 2\EX2_TSPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=4,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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=4,14=-1,18=20,26=1/3(-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_TSPM6 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.16943 1.31356 0.00444 H 0.32346 0.24128 0.12329 C 0.59676 1.95983 -1.12506 H 1.10205 1.42835 -1.92636 C 0.60178 3.38913 -1.12915 H 1.11025 3.91297 -1.93336 C 0.18039 4.04411 -0.00198 H 0.34018 5.11648 0.1098 C -0.88923 3.45601 0.88552 H -0.81041 3.8445 1.91782 H -1.8692 3.82215 0.50886 C -0.89355 1.91414 0.89118 H -0.813 1.5328 1.92603 H -1.87708 1.55073 0.52108 C 3.60066 2.67672 -0.00301 C 1.82256 3.37212 1.2824 C 1.82226 1.99273 1.28775 H 4.64005 2.67643 0.34859 H 1.44049 4.1175 1.95079 H 1.43531 1.25103 1.95698 H 3.45473 2.67337 -1.09099 O 2.93207 1.51416 0.5593 O 2.93461 3.84382 0.55189 Add virtual bond connecting atoms C16 and C7 Dist= 4.14D+00. Add virtual bond connecting atoms C17 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H19 and C7 Dist= 4.39D+00. Add virtual bond connecting atoms H19 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H20 and C1 Dist= 4.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3697 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.509 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,20) 2.3278 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0862 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.4293 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0861 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.3701 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.09 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.5092 calculate D2E/DX2 analytically ! ! R12 R(7,16) 2.1904 calculate D2E/DX2 analytically ! ! R13 R(7,19) 2.3252 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1058 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1119 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5419 calculate D2E/DX2 analytically ! ! R17 R(10,19) 2.2676 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.1058 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.1119 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0972 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0977 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.4542 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.4538 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.3794 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.0716 calculate D2E/DX2 analytically ! ! R26 R(16,23) 1.4117 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0713 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.4112 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.6707 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 115.2832 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 97.6983 calculate D2E/DX2 analytically ! ! A4 A(2,1,20) 78.769 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 121.1033 calculate D2E/DX2 analytically ! ! A6 A(3,1,17) 95.7953 calculate D2E/DX2 analytically ! ! A7 A(3,1,20) 122.3239 calculate D2E/DX2 analytically ! ! A8 A(12,1,17) 93.6451 calculate D2E/DX2 analytically ! ! A9 A(12,1,20) 84.3103 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 121.5065 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 118.3785 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 119.048 calculate D2E/DX2 analytically ! ! A13 A(3,5,6) 119.0813 calculate D2E/DX2 analytically ! ! A14 A(3,5,7) 118.3349 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 121.5055 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 120.6395 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 121.0313 calculate D2E/DX2 analytically ! ! A18 A(5,7,16) 96.036 calculate D2E/DX2 analytically ! ! A19 A(5,7,19) 122.639 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 115.2768 calculate D2E/DX2 analytically ! ! A21 A(8,7,16) 97.5733 calculate D2E/DX2 analytically ! ! A22 A(8,7,19) 78.6601 calculate D2E/DX2 analytically ! ! A23 A(9,7,16) 93.8403 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 84.4052 calculate D2E/DX2 analytically ! ! A25 A(7,9,10) 111.1965 calculate D2E/DX2 analytically ! ! A26 A(7,9,11) 107.285 calculate D2E/DX2 analytically ! ! A27 A(7,9,12) 113.1927 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.2703 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.3705 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 109.1517 calculate D2E/DX2 analytically ! ! A31 A(9,10,19) 97.2742 calculate D2E/DX2 analytically ! ! A32 A(1,12,9) 113.1961 calculate D2E/DX2 analytically ! ! A33 A(1,12,13) 111.1847 calculate D2E/DX2 analytically ! ! A34 A(1,12,14) 107.3032 calculate D2E/DX2 analytically ! ! A35 A(9,12,13) 110.3695 calculate D2E/DX2 analytically ! ! A36 A(9,12,14) 109.1526 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 105.2603 calculate D2E/DX2 analytically ! ! A38 A(18,15,21) 116.3287 calculate D2E/DX2 analytically ! ! A39 A(18,15,22) 108.1436 calculate D2E/DX2 analytically ! ! A40 A(18,15,23) 108.1725 calculate D2E/DX2 analytically ! ! A41 A(21,15,22) 108.6439 calculate D2E/DX2 analytically ! ! A42 A(21,15,23) 108.6527 calculate D2E/DX2 analytically ! ! A43 A(22,15,23) 106.4725 calculate D2E/DX2 analytically ! ! A44 A(7,16,17) 107.9927 calculate D2E/DX2 analytically ! ! A45 A(7,16,23) 100.6402 calculate D2E/DX2 analytically ! ! A46 A(17,16,19) 133.874 calculate D2E/DX2 analytically ! ! A47 A(17,16,23) 109.6533 calculate D2E/DX2 analytically ! ! A48 A(19,16,23) 111.7907 calculate D2E/DX2 analytically ! ! A49 A(1,17,16) 107.8554 calculate D2E/DX2 analytically ! ! A50 A(1,17,22) 100.6636 calculate D2E/DX2 analytically ! ! A51 A(16,17,20) 134.0133 calculate D2E/DX2 analytically ! ! A52 A(16,17,22) 109.6915 calculate D2E/DX2 analytically ! ! A53 A(20,17,22) 111.8223 calculate D2E/DX2 analytically ! ! A54 A(7,19,10) 56.3622 calculate D2E/DX2 analytically ! ! A55 A(10,19,16) 105.1356 calculate D2E/DX2 analytically ! ! A56 A(15,22,17) 106.862 calculate D2E/DX2 analytically ! ! A57 A(15,23,16) 106.8675 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.3264 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -168.3994 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -160.0005 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 31.9265 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 102.1909 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -65.882 calculate D2E/DX2 analytically ! ! D7 D(20,1,3,4) 95.8334 calculate D2E/DX2 analytically ! ! D8 D(20,1,3,5) -72.2396 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,9) 168.9506 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,13) 44.046 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,14) -70.5615 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,9) -30.3437 calculate D2E/DX2 analytically ! ! D13 D(3,1,12,13) -155.2483 calculate D2E/DX2 analytically ! ! D14 D(3,1,12,14) 90.1442 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,9) 68.666 calculate D2E/DX2 analytically ! ! D16 D(17,1,12,13) -56.2387 calculate D2E/DX2 analytically ! ! D17 D(17,1,12,14) -170.8462 calculate D2E/DX2 analytically ! ! D18 D(20,1,12,9) 94.23 calculate D2E/DX2 analytically ! ! D19 D(20,1,12,13) -30.6747 calculate D2E/DX2 analytically ! ! D20 D(20,1,12,14) -145.2822 calculate D2E/DX2 analytically ! ! D21 D(2,1,17,16) 179.7764 calculate D2E/DX2 analytically ! ! D22 D(2,1,17,22) 64.886 calculate D2E/DX2 analytically ! ! D23 D(3,1,17,16) 57.6963 calculate D2E/DX2 analytically ! ! D24 D(3,1,17,22) -57.1941 calculate D2E/DX2 analytically ! ! D25 D(12,1,17,16) -64.0902 calculate D2E/DX2 analytically ! ! D26 D(12,1,17,22) -178.9806 calculate D2E/DX2 analytically ! ! D27 D(1,3,5,6) 168.3955 calculate D2E/DX2 analytically ! ! D28 D(1,3,5,7) 0.0841 calculate D2E/DX2 analytically ! ! D29 D(4,3,5,6) 0.0232 calculate D2E/DX2 analytically ! ! D30 D(4,3,5,7) -168.2882 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,8) 168.5335 calculate D2E/DX2 analytically ! ! D32 D(3,5,7,9) -32.1556 calculate D2E/DX2 analytically ! ! D33 D(3,5,7,16) 66.0201 calculate D2E/DX2 analytically ! ! D34 D(3,5,7,19) 72.3342 calculate D2E/DX2 analytically ! ! D35 D(6,5,7,8) 0.519 calculate D2E/DX2 analytically ! ! D36 D(6,5,7,9) 159.8298 calculate D2E/DX2 analytically ! ! D37 D(6,5,7,16) -101.9944 calculate D2E/DX2 analytically ! ! D38 D(6,5,7,19) -95.6803 calculate D2E/DX2 analytically ! ! D39 D(5,7,9,10) 155.62 calculate D2E/DX2 analytically ! ! D40 D(5,7,9,11) -89.7648 calculate D2E/DX2 analytically ! ! D41 D(5,7,9,12) 30.7074 calculate D2E/DX2 analytically ! ! D42 D(8,7,9,10) -44.023 calculate D2E/DX2 analytically ! ! D43 D(8,7,9,11) 70.5921 calculate D2E/DX2 analytically ! ! D44 D(8,7,9,12) -168.9357 calculate D2E/DX2 analytically ! ! D45 D(16,7,9,10) 56.2171 calculate D2E/DX2 analytically ! ! D46 D(16,7,9,11) 170.8323 calculate D2E/DX2 analytically ! ! D47 D(16,7,9,12) -68.6956 calculate D2E/DX2 analytically ! ! D48 D(19,7,9,10) 30.6251 calculate D2E/DX2 analytically ! ! D49 D(19,7,9,11) 145.2402 calculate D2E/DX2 analytically ! ! D50 D(19,7,9,12) -94.2876 calculate D2E/DX2 analytically ! ! D51 D(5,7,16,17) -57.5651 calculate D2E/DX2 analytically ! ! D52 D(5,7,16,23) 57.3215 calculate D2E/DX2 analytically ! ! D53 D(8,7,16,17) -179.6412 calculate D2E/DX2 analytically ! ! D54 D(8,7,16,23) -64.7546 calculate D2E/DX2 analytically ! ! D55 D(9,7,16,17) 64.2139 calculate D2E/DX2 analytically ! ! D56 D(9,7,16,23) 179.1005 calculate D2E/DX2 analytically ! ! D57 D(5,7,19,10) -139.6817 calculate D2E/DX2 analytically ! ! D58 D(8,7,19,10) 101.0559 calculate D2E/DX2 analytically ! ! D59 D(9,7,19,10) -16.1521 calculate D2E/DX2 analytically ! ! D60 D(7,9,10,19) -31.6063 calculate D2E/DX2 analytically ! ! D61 D(11,9,10,19) -147.4695 calculate D2E/DX2 analytically ! ! D62 D(12,9,10,19) 94.8761 calculate D2E/DX2 analytically ! ! D63 D(7,9,12,1) -0.2016 calculate D2E/DX2 analytically ! ! D64 D(7,9,12,13) 125.1427 calculate D2E/DX2 analytically ! ! D65 D(7,9,12,14) -119.6328 calculate D2E/DX2 analytically ! ! D66 D(10,9,12,1) -125.5598 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,13) -0.2155 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,14) 115.0091 calculate D2E/DX2 analytically ! ! D69 D(11,9,12,1) 119.2037 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,13) -115.452 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,14) -0.2275 calculate D2E/DX2 analytically ! ! D72 D(9,10,19,7) 22.3911 calculate D2E/DX2 analytically ! ! D73 D(9,10,19,16) -29.3909 calculate D2E/DX2 analytically ! ! D74 D(18,15,22,17) 122.5529 calculate D2E/DX2 analytically ! ! D75 D(21,15,22,17) -110.3524 calculate D2E/DX2 analytically ! ! D76 D(23,15,22,17) 6.5039 calculate D2E/DX2 analytically ! ! D77 D(18,15,23,16) -122.5955 calculate D2E/DX2 analytically ! ! D78 D(21,15,23,16) 110.2845 calculate D2E/DX2 analytically ! ! D79 D(22,15,23,16) -6.5659 calculate D2E/DX2 analytically ! ! D80 D(7,16,17,1) -0.0842 calculate D2E/DX2 analytically ! ! D81 D(7,16,17,20) -97.8379 calculate D2E/DX2 analytically ! ! D82 D(7,16,17,22) 108.6856 calculate D2E/DX2 analytically ! ! D83 D(19,16,17,1) 98.2284 calculate D2E/DX2 analytically ! ! D84 D(19,16,17,20) 0.4747 calculate D2E/DX2 analytically ! ! D85 D(19,16,17,22) -153.0018 calculate D2E/DX2 analytically ! ! D86 D(23,16,17,1) -108.8761 calculate D2E/DX2 analytically ! ! D87 D(23,16,17,20) 153.3702 calculate D2E/DX2 analytically ! ! D88 D(23,16,17,22) -0.1063 calculate D2E/DX2 analytically ! ! D89 D(17,16,19,10) -64.3225 calculate D2E/DX2 analytically ! ! D90 D(23,16,19,10) 143.1996 calculate D2E/DX2 analytically ! ! D91 D(7,16,23,15) -109.3976 calculate D2E/DX2 analytically ! ! D92 D(17,16,23,15) 4.2329 calculate D2E/DX2 analytically ! ! D93 D(19,16,23,15) 163.5184 calculate D2E/DX2 analytically ! ! D94 D(1,17,22,15) 109.4376 calculate D2E/DX2 analytically ! ! D95 D(16,17,22,15) -4.0637 calculate D2E/DX2 analytically ! ! D96 D(20,17,22,15) -163.8239 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.169433 1.313559 0.004437 2 1 0 0.323458 0.241275 0.123290 3 6 0 0.596761 1.959834 -1.125058 4 1 0 1.102051 1.428351 -1.926362 5 6 0 0.601783 3.389130 -1.129151 6 1 0 1.110253 3.912965 -1.933362 7 6 0 0.180390 4.044113 -0.001981 8 1 0 0.340180 5.116483 0.109800 9 6 0 -0.889228 3.456009 0.885522 10 1 0 -0.810412 3.844495 1.917825 11 1 0 -1.869202 3.822153 0.508865 12 6 0 -0.893548 1.914143 0.891178 13 1 0 -0.813000 1.532804 1.926033 14 1 0 -1.877080 1.550731 0.521083 15 6 0 3.600658 2.676719 -0.003010 16 6 0 1.822561 3.372118 1.282399 17 6 0 1.822256 1.992734 1.287751 18 1 0 4.640048 2.676433 0.348588 19 1 0 1.440486 4.117500 1.950793 20 1 0 1.435314 1.251033 1.956984 21 1 0 3.454727 2.673370 -1.090986 22 8 0 2.932073 1.514161 0.559304 23 8 0 2.934610 3.843824 0.551886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089790 0.000000 3 C 1.369686 2.141614 0.000000 4 H 2.147310 2.493277 1.086223 0.000000 5 C 2.404151 3.399274 1.429311 2.174964 0.000000 6 H 3.375962 4.281375 2.175259 2.484637 1.086140 7 C 2.730584 3.807590 2.403931 3.375635 1.370068 8 H 3.808213 4.875255 3.399285 4.281206 2.141771 9 C 2.546992 3.519392 2.913612 3.997910 2.507288 10 H 3.320661 4.182010 3.845936 4.926768 3.389058 11 H 3.271624 4.216529 3.495556 4.526474 2.996059 12 C 1.508953 2.206636 2.507652 3.486680 2.914332 13 H 2.169280 2.491880 3.388058 4.303403 3.844698 14 H 2.124003 2.591386 2.999506 3.857484 3.499678 15 C 3.692095 4.085019 3.285774 3.391274 3.281612 16 C 2.933204 3.659648 3.048439 3.820146 2.702991 17 C 2.199999 2.582629 2.706394 3.341818 3.046456 18 H 4.686391 4.961220 4.362719 4.387542 4.358811 19 H 3.642247 4.428616 3.850747 4.730580 3.274141 20 H 2.327832 2.370289 3.271781 3.901651 3.845837 21 H 3.720510 4.146613 2.945889 2.789805 2.941608 22 O 2.824942 2.935169 2.913654 3.087860 3.434624 23 O 3.787895 4.469918 3.439055 3.915928 2.911136 6 7 8 9 10 6 H 0.000000 7 C 2.147575 0.000000 8 H 2.493187 1.089957 0.000000 9 C 3.486092 1.509175 2.206890 0.000000 10 H 4.304101 2.169606 2.492142 1.105795 0.000000 11 H 3.853553 2.123925 2.591508 1.111882 1.762584 12 C 3.998566 2.547125 3.519605 1.541882 2.187961 13 H 4.925342 3.318243 4.179866 2.187965 2.311707 14 H 4.530851 3.274711 4.219003 2.176867 2.889640 15 C 3.384772 3.683477 4.073806 4.642829 4.950843 16 C 3.337816 2.190419 2.572013 2.741961 2.749446 17 C 3.817041 2.926993 3.652660 3.107267 3.279779 18 H 4.381297 4.677820 4.949720 5.609717 5.790888 19 H 3.903530 2.325200 2.365987 2.645740 2.267633 20 H 4.725076 3.635062 4.421890 3.378379 3.430869 21 H 2.782580 3.712971 4.136555 4.836223 5.349382 22 O 3.909817 3.779875 4.460570 4.298783 4.613267 23 O 3.083750 2.816489 2.923383 3.857908 3.986349 11 12 13 14 15 11 H 0.000000 12 C 2.176825 0.000000 13 H 2.892239 1.105817 0.000000 14 H 2.271469 1.111923 1.762519 0.000000 15 C 5.611898 4.645318 4.950770 5.616773 0.000000 16 C 3.798684 3.107409 3.277731 4.193375 2.301627 17 C 4.192887 2.745731 2.750184 3.803713 2.301437 18 H 6.611255 5.612145 5.790678 6.615884 1.097248 19 H 3.622212 3.380130 3.429208 4.431548 3.249544 20 H 4.430297 2.645611 2.266113 3.622649 3.250057 21 H 5.676570 4.838687 5.349466 5.682187 1.097724 22 O 5.327440 3.860764 3.986711 4.809444 1.454216 23 O 4.804054 4.300416 4.612339 5.330252 1.453844 16 17 18 19 20 16 C 0.000000 17 C 1.379394 0.000000 18 H 3.048641 3.047856 0.000000 19 H 1.071600 2.258319 3.857581 0.000000 20 H 2.259209 1.071316 3.858630 2.866478 0.000000 21 H 2.963979 2.964223 1.864770 3.923659 3.923161 22 O 2.281641 1.411156 2.076645 3.307332 2.064711 23 O 1.411669 2.281526 2.076692 2.065005 3.308286 21 22 23 21 H 0.000000 22 O 2.083360 0.000000 23 O 2.083150 2.329676 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019307 -1.366217 0.310863 2 1 0 0.865282 -2.438501 0.192010 3 6 0 0.591979 -0.719942 1.440358 4 1 0 0.086689 -1.251425 2.241662 5 6 0 0.586957 0.709354 1.444451 6 1 0 0.078487 1.233189 2.248662 7 6 0 1.008350 1.364337 0.317281 8 1 0 0.848560 2.436707 0.205500 9 6 0 2.077968 0.776233 -0.570222 10 1 0 1.999152 1.164719 -1.602525 11 1 0 3.057942 1.142377 -0.193565 12 6 0 2.082288 -0.765633 -0.575878 13 1 0 2.001740 -1.146972 -1.610733 14 1 0 3.065820 -1.129045 -0.205783 15 6 0 -2.411918 -0.003057 0.318310 16 6 0 -0.633821 0.692342 -0.967099 17 6 0 -0.633516 -0.687042 -0.972451 18 1 0 -3.451308 -0.003343 -0.033288 19 1 0 -0.251746 1.437724 -1.635493 20 1 0 -0.246574 -1.428743 -1.641684 21 1 0 -2.265987 -0.006406 1.406286 22 8 0 -1.743333 -1.165615 -0.244004 23 8 0 -1.745870 1.164048 -0.236586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511829 1.0799717 0.9906552 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.926211395367 -2.581775665676 0.587445773529 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 1.635146524668 -4.608098790637 0.362846153457 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 1.118678387769 -1.360492987621 2.721881991993 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 0.163818767687 -2.364850394699 4.236127101179 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 1.109187920648 1.340485014285 2.729616641055 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.148318777660 2.330389609728 4.249355184109 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 1.905505164679 2.578223583367 0.599574035850 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.603545628971 4.604709167146 0.388338558990 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 3.926790359486 1.466868282142 -1.077563576264 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 3.777849633253 2.201000414128 -3.028333532421 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 5.778672769594 2.158780347308 -0.365785000230 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 3.934954259534 -1.446836190673 -1.088251867272 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.782740669013 -2.167462479253 -3.043844404519 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 5.793560449202 -2.133585163457 -0.388873674122 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -4.557864405280 -0.005777220495 0.601518564041 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -1.197748165280 1.308336769124 -1.827552414706 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -1.197171545494 -1.298321222904 -1.837666228969 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -6.522026850487 -0.006317873047 -0.062905364830 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -0.475731189943 2.716904683672 -3.090634023570 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -0.465956999974 -2.699932914332 -3.102333318058 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -4.282094780366 -0.012105886515 2.657495243193 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -3.294421645227 -2.202693331309 -0.461100896647 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.299216308255 2.199731720142 -0.447082908193 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0855983586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.823922493089E-02 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.44D-01 Max=4.01D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.09D-02 Max=2.55D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.59D-03 Max=5.49D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.19D-04 Max=7.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.20D-05 Max=4.17D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.39D-06 Max=5.50D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=1.02D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=2.65D-07 Max=3.39D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=6.29D-08 Max=7.20D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=7.97D-08 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.71D-09 Max=1.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 78.34 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16752 -1.08732 -1.05797 -0.96533 -0.95406 Alpha occ. eigenvalues -- -0.94892 -0.87027 -0.80269 -0.79092 -0.76404 Alpha occ. eigenvalues -- -0.65924 -0.63373 -0.62277 -0.60056 -0.58302 Alpha occ. eigenvalues -- -0.56826 -0.55504 -0.53044 -0.50619 -0.49875 Alpha occ. eigenvalues -- -0.49252 -0.48479 -0.46351 -0.46263 -0.44424 Alpha occ. eigenvalues -- -0.43070 -0.42327 -0.38998 -0.31143 -0.30023 Alpha virt. eigenvalues -- 0.01762 0.02371 0.06106 0.08303 0.08743 Alpha virt. eigenvalues -- 0.11210 0.14366 0.14853 0.16304 0.17129 Alpha virt. eigenvalues -- 0.17256 0.18335 0.18446 0.18887 0.19176 Alpha virt. eigenvalues -- 0.20417 0.20842 0.20885 0.21234 0.21758 Alpha virt. eigenvalues -- 0.22034 0.22666 0.23047 0.23514 0.24071 Alpha virt. eigenvalues -- 0.24165 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16752 -1.08732 -1.05797 -0.96533 -0.95406 1 1 C 1S 0.07704 0.34493 -0.04896 -0.08555 -0.02648 2 1PX -0.01876 0.02903 0.01460 0.03225 0.13206 3 1PY 0.02742 0.10726 0.00163 -0.03771 -0.01581 4 1PZ -0.00066 0.01375 0.00361 -0.13658 -0.13081 5 2 H 1S 0.02717 0.11080 -0.02684 -0.01408 -0.00782 6 3 C 1S 0.07724 0.31556 -0.02465 -0.31941 -0.28801 7 1PX -0.00640 0.04494 0.00230 0.00084 0.03306 8 1PY 0.01421 0.05094 0.01687 -0.06712 -0.06381 9 1PZ -0.03257 -0.10750 0.01367 -0.00116 -0.00072 10 4 H 1S 0.02557 0.09001 -0.01179 -0.13355 -0.12372 11 5 C 1S 0.07751 0.31565 0.02347 -0.31538 -0.29466 12 1PX -0.00639 0.04525 -0.00270 0.00098 0.03164 13 1PY -0.01388 -0.04994 0.01724 0.06995 0.05937 14 1PZ -0.03284 -0.10798 -0.01325 -0.00249 0.00265 15 6 H 1S 0.02571 0.09003 0.01149 -0.13184 -0.12654 16 7 C 1S 0.07768 0.34559 0.04790 -0.07749 -0.04018 17 1PX -0.01890 0.02994 -0.01507 0.03169 0.13166 18 1PY -0.02756 -0.10702 0.00214 0.03885 0.01701 19 1PZ -0.00089 0.01317 -0.00371 -0.13632 -0.13082 20 8 H 1S 0.02749 0.11113 0.02668 -0.01025 -0.01435 21 9 C 1S 0.05241 0.35896 0.01670 0.12692 0.37319 22 1PX -0.01956 -0.06095 -0.00833 0.00703 0.05604 23 1PY -0.00806 -0.05549 0.01109 -0.01974 -0.07367 24 1PZ 0.00938 0.05347 0.00325 -0.05369 -0.03785 25 10 H 1S 0.02162 0.13688 0.00961 0.08503 0.17006 26 11 H 1S 0.01696 0.13860 0.00639 0.04789 0.17446 27 12 C 1S 0.05228 0.35862 -0.01842 0.12307 0.38059 28 1PX -0.01949 -0.06104 0.00841 0.00807 0.05365 29 1PY 0.00797 0.05496 0.01084 0.02247 0.06985 30 1PZ 0.00942 0.05388 -0.00340 -0.05440 -0.03577 31 13 H 1S 0.02159 0.13679 -0.01026 0.08322 0.17347 32 14 H 1S 0.01690 0.13838 -0.00709 0.04625 0.17798 33 15 C 1S 0.32513 -0.12373 0.00077 -0.34817 0.26600 34 1PX 0.15293 -0.02540 -0.00006 0.02611 -0.02762 35 1PY 0.00048 0.00025 0.24766 -0.00036 0.00102 36 1PZ -0.11644 0.03721 0.00064 -0.03160 -0.00282 37 16 C 1S 0.30220 0.08199 0.15910 0.37024 -0.22977 38 1PX -0.13559 0.09682 -0.11912 0.00960 -0.00410 39 1PY -0.07450 -0.01650 0.11523 -0.08378 0.05509 40 1PZ 0.09808 -0.00575 0.07841 -0.05807 0.00179 41 17 C 1S 0.30233 0.08074 -0.15915 0.36894 -0.22746 42 1PX -0.13586 0.09701 0.11860 0.00897 -0.00275 43 1PY 0.07355 0.01749 0.11623 0.08517 -0.05678 44 1PZ 0.09891 -0.00618 -0.07783 -0.05718 0.00142 45 18 H 1S 0.09804 -0.04807 0.00025 -0.16008 0.13004 46 19 H 1S 0.07469 0.05980 0.06782 0.16579 -0.08188 47 20 H 1S 0.07462 0.05936 -0.06800 0.16437 -0.07963 48 21 H 1S 0.10490 -0.03403 0.00028 -0.17223 0.10692 49 22 O 1S 0.46786 -0.14770 -0.62280 -0.06406 0.07234 50 1PX 0.06427 0.03356 -0.06045 0.17156 -0.13808 51 1PY 0.21111 -0.05289 -0.08821 -0.04766 0.04323 52 1PZ -0.02743 -0.00911 0.02950 -0.14521 0.08852 53 23 O 1S 0.46719 -0.14534 0.62347 -0.06529 0.07528 54 1PX 0.06461 0.03396 0.06033 0.17229 -0.13962 55 1PY -0.21073 0.05273 -0.08852 0.04933 -0.04481 56 1PZ -0.02852 -0.00900 -0.02964 -0.14526 0.08888 6 7 8 9 10 O O O O O Eigenvalues -- -0.94892 -0.87027 -0.80269 -0.79092 -0.76404 1 1 C 1S -0.45206 -0.02277 -0.09563 0.03350 0.36107 2 1PX -0.01474 -0.02622 0.00685 -0.18758 -0.01413 3 1PY 0.01396 0.00328 -0.00805 0.00378 -0.13989 4 1PZ -0.02308 -0.02540 -0.13634 0.21663 -0.03410 5 2 H 1S -0.21425 -0.00972 -0.02610 0.01573 0.25153 6 3 C 1S -0.23636 -0.03375 -0.16804 0.24943 -0.20648 7 1PX -0.03541 -0.01972 -0.01451 -0.02535 0.08284 8 1PY 0.16245 -0.00009 0.11232 -0.16171 -0.22420 9 1PZ 0.09800 -0.00199 0.01381 -0.01353 -0.21334 10 4 H 1S -0.10369 -0.00984 -0.09876 0.15899 -0.14547 11 5 C 1S 0.23235 -0.03431 0.17027 -0.24868 -0.20646 12 1PX 0.03500 -0.01990 0.01317 0.02655 0.08135 13 1PY 0.16397 -0.00045 0.11026 -0.16251 0.22594 14 1PZ -0.09700 -0.00182 -0.01167 0.01361 -0.21204 15 6 H 1S 0.10201 -0.01006 0.10001 -0.15855 -0.14540 16 7 C 1S 0.45210 -0.02359 0.09222 -0.03550 0.36146 17 1PX 0.01820 -0.02649 -0.00606 0.18805 -0.01403 18 1PY 0.01418 -0.00361 -0.01066 0.00536 0.13997 19 1PZ 0.02158 -0.02585 0.13713 -0.21594 -0.03315 20 8 H 1S 0.21412 -0.01027 0.02340 -0.01726 0.25151 21 9 C 1S 0.24843 -0.05275 -0.04949 0.35270 -0.14248 22 1PX -0.06261 -0.02812 0.00335 0.02822 -0.16351 23 1PY 0.14346 0.00728 -0.02706 0.19068 0.15381 24 1PZ 0.05378 -0.01821 0.03754 -0.02748 0.11474 25 10 H 1S 0.11698 -0.00800 -0.05424 0.20912 -0.08911 26 11 H 1S 0.11643 -0.03903 -0.01797 0.20086 -0.09649 27 12 C 1S -0.23995 -0.05210 0.05086 -0.35176 -0.14353 28 1PX 0.06307 -0.02809 -0.00202 -0.02837 -0.16259 29 1PY 0.14578 -0.00771 -0.02541 0.19124 -0.15499 30 1PZ -0.05323 -0.01811 -0.03841 0.02840 0.11381 31 13 H 1S -0.11350 -0.00764 0.05493 -0.20856 -0.08938 32 14 H 1S -0.11225 -0.03862 0.01887 -0.20033 -0.09734 33 15 C 1S 0.00730 0.45480 0.00003 0.00008 0.04469 34 1PX -0.00071 -0.09978 -0.00024 -0.00027 -0.02762 35 1PY -0.06634 -0.00072 0.26778 0.11199 0.00161 36 1PZ 0.00030 0.08109 0.00100 0.00008 0.01520 37 16 C 1S 0.07075 0.23784 -0.32949 -0.11359 -0.03721 38 1PX 0.04933 0.12825 0.01507 0.01640 0.05791 39 1PY 0.05857 -0.21533 -0.23179 -0.07936 0.07617 40 1PZ 0.00219 -0.09986 0.03783 -0.01130 0.02509 41 17 C 1S -0.08366 0.23777 0.33029 0.11413 -0.03384 42 1PX -0.04871 0.12807 -0.01442 -0.01631 0.05711 43 1PY 0.05525 0.21625 -0.23101 -0.07911 -0.07865 44 1PZ -0.00037 -0.09823 -0.03913 0.01003 0.02392 45 18 H 1S 0.00351 0.24158 -0.00007 0.00014 0.03394 46 19 H 1S 0.07320 0.09222 -0.25496 -0.06590 0.02398 47 20 H 1S -0.07843 0.09211 0.25511 0.06626 0.02678 48 21 H 1S 0.00339 0.23949 0.00015 -0.00018 0.01983 49 22 O 1S 0.09517 -0.36909 -0.11343 -0.05163 0.03234 50 1PX -0.05526 -0.10659 0.28623 0.12778 -0.01477 51 1PY 0.02270 0.16915 -0.05938 -0.02400 -0.03444 52 1PZ 0.02526 0.08400 -0.22245 -0.07920 0.03015 53 23 O 1S -0.09290 -0.36979 0.11239 0.05159 0.03319 54 1PX 0.04803 -0.10615 -0.28578 -0.12816 -0.01830 55 1PY 0.02088 -0.16975 -0.06164 -0.02498 0.03349 56 1PZ -0.01944 0.08266 0.22183 0.07851 0.03345 11 12 13 14 15 O O O O O Eigenvalues -- -0.65924 -0.63373 -0.62277 -0.60056 -0.58302 1 1 C 1S 0.02983 0.00924 -0.05414 -0.21634 -0.01695 2 1PX 0.05960 -0.08066 -0.03412 0.04036 0.05529 3 1PY 0.13820 -0.18888 0.25138 0.17304 0.00504 4 1PZ 0.05684 -0.03803 -0.06583 0.13980 0.11668 5 2 H 1S -0.08850 0.13477 -0.17787 -0.24090 -0.02434 6 3 C 1S -0.05458 -0.00741 -0.04139 0.21909 -0.01486 7 1PX 0.10775 -0.15322 0.02931 -0.05080 0.07491 8 1PY 0.02772 -0.12163 0.16751 -0.11795 -0.05085 9 1PZ -0.16229 0.12391 -0.17694 0.14169 -0.02841 10 4 H 1S -0.14326 0.14345 -0.16334 0.23330 -0.02575 11 5 C 1S -0.05378 -0.00833 -0.04402 -0.21882 -0.01677 12 1PX 0.10773 -0.15415 0.03058 0.05113 0.07448 13 1PY -0.02567 0.11927 -0.16776 -0.11656 0.05062 14 1PZ -0.16232 0.12433 -0.17895 -0.14152 -0.02898 15 6 H 1S -0.14262 0.14275 -0.16560 -0.23262 -0.02735 16 7 C 1S 0.02898 0.00932 -0.05224 0.21688 -0.01581 17 1PX 0.06067 -0.08220 -0.03313 -0.04172 0.05399 18 1PY -0.13914 0.18849 -0.24953 0.17451 -0.00254 19 1PZ 0.05693 -0.03782 -0.06923 -0.13920 0.11562 20 8 H 1S -0.08968 0.13481 -0.17567 0.24167 -0.02145 21 9 C 1S 0.00652 0.01676 -0.00704 -0.17477 0.00308 22 1PX 0.00216 0.06731 -0.17482 -0.17846 0.25233 23 1PY -0.06130 0.07520 -0.13769 -0.06710 -0.01763 24 1PZ 0.16189 -0.14070 0.01226 0.07372 0.25081 25 10 H 1S -0.11998 0.10654 -0.03394 -0.13482 -0.17884 26 11 H 1S 0.02462 0.03377 -0.13430 -0.18526 0.20810 27 12 C 1S 0.00553 0.01662 -0.00548 0.17486 0.00445 28 1PX 0.00134 0.06779 -0.17428 0.17781 0.25355 29 1PY 0.06053 -0.07372 0.13601 -0.06589 0.01680 30 1PZ 0.16247 -0.14103 0.01279 -0.07663 0.25055 31 13 H 1S -0.12062 0.10617 -0.03239 0.13599 -0.17849 32 14 H 1S 0.02349 0.03415 -0.13297 0.18457 0.20919 33 15 C 1S -0.09741 -0.00361 0.02976 -0.00044 0.12681 34 1PX 0.24121 0.31220 0.09159 -0.00015 -0.20084 35 1PY 0.00040 -0.00035 -0.00090 0.16280 -0.00086 36 1PZ -0.12636 0.32255 0.34931 -0.00291 0.28701 37 16 C 1S -0.06452 -0.02116 0.02608 0.04001 0.04665 38 1PX -0.11964 0.00834 0.16619 0.11813 -0.17536 39 1PY -0.26284 -0.02108 0.08817 0.03054 0.15544 40 1PZ 0.19264 0.19696 0.06414 -0.06138 0.04362 41 17 C 1S -0.06459 -0.02110 0.02558 -0.04132 0.04653 42 1PX -0.12004 0.00799 0.16643 -0.11857 -0.17549 43 1PY 0.26147 0.01965 -0.08846 0.03144 -0.15572 44 1PZ 0.19414 0.19677 0.06332 0.06287 0.04312 45 18 H 1S -0.17571 -0.26156 -0.11058 0.00042 0.14134 46 19 H 1S -0.26053 -0.08391 0.06551 0.09978 0.02294 47 20 H 1S -0.26048 -0.08337 0.06597 -0.10189 0.02204 48 21 H 1S -0.12278 0.23565 0.24675 -0.00262 0.24673 49 22 O 1S -0.15133 -0.07742 0.09760 0.02356 -0.07515 50 1PX 0.06265 0.24102 0.10863 0.13916 0.25613 51 1PY 0.27046 0.07392 -0.17211 -0.03664 -0.08756 52 1PZ 0.02757 0.20551 0.20512 -0.12048 -0.14886 53 23 O 1S -0.15126 -0.07759 0.09748 -0.02495 -0.07499 54 1PX 0.06355 0.24076 0.10814 -0.14136 0.25557 55 1PY -0.27026 -0.07483 0.17064 -0.04113 0.08917 56 1PZ 0.02550 0.20597 0.20602 0.11885 -0.14735 16 17 18 19 20 O O O O O Eigenvalues -- -0.56826 -0.55504 -0.53044 -0.50619 -0.49875 1 1 C 1S 0.12207 -0.01322 -0.01923 0.07410 -0.01766 2 1PX 0.06244 0.08887 -0.26878 0.10261 -0.03867 3 1PY -0.05808 -0.03853 0.02852 0.41589 -0.00017 4 1PZ -0.00112 0.05535 0.30457 0.10260 0.09374 5 2 H 1S 0.09207 0.00616 -0.03018 -0.28775 -0.00742 6 3 C 1S -0.09796 -0.00354 -0.00230 0.02684 0.03593 7 1PX 0.07209 0.04715 0.00788 0.16086 0.10401 8 1PY 0.05311 -0.05202 -0.29644 0.02514 0.12224 9 1PZ -0.09685 0.07365 -0.24774 -0.25014 -0.13524 10 4 H 1S -0.14115 0.03984 -0.03457 -0.18584 -0.13694 11 5 C 1S 0.09811 -0.00446 -0.00174 -0.02626 0.03663 12 1PX -0.07236 0.04726 0.00470 -0.15856 0.10825 13 1PY 0.05035 0.05147 0.29816 0.02204 -0.12107 14 1PZ 0.09795 0.07295 -0.24533 0.24947 -0.14074 15 6 H 1S 0.14107 0.03857 -0.03330 0.18457 -0.14046 16 7 C 1S -0.12218 -0.01216 -0.01967 -0.07416 -0.01630 17 1PX -0.06114 0.08835 -0.26935 -0.10514 -0.03577 18 1PY -0.05911 0.03967 -0.03208 0.41533 -0.00858 19 1PZ -0.00081 0.05521 0.30368 -0.09892 0.09623 20 8 H 1S -0.09251 0.00746 -0.03034 0.28735 -0.01308 21 9 C 1S 0.03338 -0.01836 -0.00907 -0.03525 -0.04579 22 1PX 0.02827 0.19845 0.21043 0.07329 0.11540 23 1PY 0.00652 0.04732 -0.25020 0.01511 0.11941 24 1PZ -0.11297 0.24484 -0.21521 -0.21371 -0.09916 25 10 H 1S 0.10260 -0.16404 0.06836 0.13000 0.08191 26 11 H 1S 0.00927 0.18582 0.01820 -0.01945 0.05516 27 12 C 1S -0.03343 -0.01749 -0.00909 0.03483 -0.04640 28 1PX -0.02881 0.20016 0.20886 -0.07276 0.11695 29 1PY 0.00534 -0.04829 0.25294 0.01330 -0.11827 30 1PZ 0.11450 0.24348 -0.21288 0.21260 -0.10529 31 13 H 1S -0.10346 -0.16333 0.06743 -0.12897 0.08497 32 14 H 1S -0.00953 0.18657 0.01893 0.01862 0.05458 33 15 C 1S -0.00011 -0.09120 -0.01989 0.00061 0.06329 34 1PX 0.00005 0.25044 -0.06013 0.00478 0.34515 35 1PY 0.32790 0.00006 0.00088 -0.07744 0.00185 36 1PZ 0.00224 0.06024 -0.03645 -0.00202 -0.07819 37 16 C 1S 0.17770 0.06602 0.02018 -0.06321 -0.04740 38 1PX 0.20318 0.18561 0.06307 -0.00680 -0.03688 39 1PY 0.11534 -0.15337 -0.06403 -0.01478 0.34398 40 1PZ -0.21323 -0.20590 0.00687 0.01776 -0.17614 41 17 C 1S -0.17749 0.06650 0.01935 0.06189 -0.04902 42 1PX -0.20347 0.18612 0.06243 0.00640 -0.03567 43 1PY 0.11393 0.15475 0.06436 -0.02279 -0.34241 44 1PZ 0.21279 -0.20474 0.00730 -0.02209 -0.17755 45 18 H 1S -0.00065 -0.23624 0.04186 -0.00272 -0.20576 46 19 H 1S 0.30062 0.08393 -0.01284 -0.03511 0.22605 47 20 H 1S -0.30032 0.08413 -0.01352 0.04043 0.22480 48 21 H 1S 0.00086 0.01471 -0.04647 -0.00053 0.00374 49 22 O 1S 0.07727 0.14259 0.04225 -0.04314 -0.11001 50 1PX 0.26714 -0.22119 -0.05124 -0.02710 -0.01205 51 1PY -0.11607 -0.08764 -0.06779 0.11954 0.26447 52 1PZ -0.17489 0.24120 0.04675 -0.01712 -0.01847 53 23 O 1S -0.07679 0.14232 0.04142 0.04016 -0.11169 54 1PX -0.26703 -0.22166 -0.05154 0.02597 -0.01184 55 1PY -0.11656 0.08537 0.06600 0.11196 -0.26901 56 1PZ 0.17480 0.24076 0.04846 0.01792 -0.02094 21 22 23 24 25 O O O O O Eigenvalues -- -0.49252 -0.48479 -0.46351 -0.46263 -0.44424 1 1 C 1S -0.00877 -0.00834 -0.01511 0.01823 0.03728 2 1PX -0.03011 -0.03897 0.10985 0.18347 0.00585 3 1PY -0.04072 -0.06078 -0.17217 0.01524 0.07829 4 1PZ 0.02163 -0.02116 0.05927 0.16246 -0.07446 5 2 H 1S 0.02585 0.04470 0.10731 -0.04228 -0.04054 6 3 C 1S 0.04076 -0.01582 -0.02336 0.02398 0.03241 7 1PX 0.07506 -0.03545 0.02306 0.23095 -0.00997 8 1PY 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-0.263071 10 H 0.129041 11 H 0.142681 12 C -0.262593 13 H 0.129015 14 H 0.142617 15 C 0.212758 16 C -0.001353 17 C -0.001738 18 H 0.127336 19 H 0.180577 20 H 0.180706 21 H 0.126305 22 O -0.421336 23 O -0.422079 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028310 3 C -0.027826 5 C -0.029407 7 C 0.030056 9 C 0.008652 12 C 0.009039 15 C 0.466399 16 C 0.179224 17 C 0.178967 22 O -0.421336 23 O -0.422079 APT charges: 1 1 C -0.044526 2 H 0.134941 3 C -0.227466 4 H 0.155927 5 C -0.231757 6 H 0.156354 7 C -0.041689 8 H 0.135409 9 C -0.276610 10 H 0.122855 11 H 0.138014 12 C -0.276381 13 H 0.122855 14 H 0.138092 15 C 0.377762 16 C 0.118724 17 C 0.121874 18 H 0.100806 19 H 0.182003 20 H 0.181212 21 H 0.065531 22 O -0.577664 23 O -0.576236 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.090415 3 C -0.071539 5 C -0.075403 7 C 0.093720 9 C -0.015741 12 C -0.015433 15 C 0.544099 16 C 0.300726 17 C 0.303087 22 O -0.577664 23 O -0.576236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1340 Y= 0.0040 Z= -0.8303 Tot= 1.4055 N-N= 3.820855983586D+02 E-N=-6.879084415006D+02 KE=-3.753854198039D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167522 -1.025792 2 O -1.087325 -1.118635 3 O -1.057968 -0.868555 4 O -0.965332 -0.963380 5 O -0.954062 -0.975243 6 O -0.948916 -0.987020 7 O -0.870274 -0.802773 8 O -0.802692 -0.746712 9 O -0.790921 -0.809800 10 O -0.764038 -0.794267 11 O -0.659236 -0.634985 12 O -0.633727 -0.604650 13 O -0.622766 -0.606326 14 O -0.600559 -0.640590 15 O -0.583017 -0.549712 16 O -0.568265 -0.542387 17 O -0.555044 -0.510114 18 O -0.530442 -0.500436 19 O -0.506191 -0.530726 20 O -0.498749 -0.477036 21 O -0.492518 -0.498798 22 O -0.484794 -0.337554 23 O -0.463511 -0.418407 24 O -0.462633 -0.472203 25 O -0.444239 -0.398834 26 O -0.430699 -0.450998 27 O -0.423269 -0.446123 28 O -0.389978 -0.389782 29 O -0.311430 -0.374146 30 O -0.300228 -0.293285 31 V 0.017623 -0.303363 32 V 0.023711 -0.279898 33 V 0.061056 -0.189924 34 V 0.083028 -0.150613 35 V 0.087427 -0.258892 36 V 0.112102 -0.134235 37 V 0.143658 -0.214646 38 V 0.148528 -0.228381 39 V 0.163036 -0.122696 40 V 0.171293 -0.195285 41 V 0.172558 -0.221912 42 V 0.183352 -0.200128 43 V 0.184461 -0.270853 44 V 0.188870 -0.271674 45 V 0.191756 -0.245515 46 V 0.204171 -0.223579 47 V 0.208419 -0.237027 48 V 0.208853 -0.255381 49 V 0.212341 -0.251915 50 V 0.217579 -0.270430 51 V 0.220342 -0.265360 52 V 0.226664 -0.262402 53 V 0.230468 -0.257511 54 V 0.235139 -0.242443 55 V 0.240705 -0.243960 56 V 0.241648 -0.215130 Total kinetic energy from orbitals=-3.753854198039D+01 Exact polarizability: 73.844 -0.026 86.586 -4.384 0.096 74.583 Approx polarizability: 50.152 -0.027 82.037 -7.169 0.126 65.238 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 -0.012949819 -0.005260270 -0.010032141 2 1 0.000006542 -0.000018077 0.000004274 3 6 0.000013302 0.000013292 -0.000030477 4 1 0.000001639 -0.000025886 -0.000003851 5 6 -0.000007138 -0.000015068 0.000031542 6 1 0.000001879 0.000006581 -0.000009099 7 6 -0.013146616 0.005359736 -0.010289834 8 1 -0.000001521 0.000014838 -0.000004636 9 6 -0.000002177 -0.000017223 -0.000017944 10 1 -0.000006519 0.000001642 0.000013968 11 1 -0.000004183 0.000002468 0.000016689 12 6 -0.000009480 0.000004777 -0.000041958 13 1 -0.000002601 -0.000008720 0.000020112 14 1 0.000016344 0.000006315 0.000015621 15 6 0.000138791 -0.000067796 -0.000018972 16 6 0.013115506 -0.005382958 0.010285765 17 6 0.012977545 0.005280194 0.010022149 18 1 -0.000025482 0.000019544 0.000010853 19 1 0.000003268 0.000008085 -0.000003598 20 1 -0.000012599 0.000004247 0.000013924 21 1 -0.000046400 -0.000014681 0.000002060 22 8 -0.000052391 0.000053830 -0.000022606 23 8 -0.000007888 0.000035130 0.000038159 ------------------------------------------------------------------- Cartesian Forces: Max 0.013146616 RMS 0.004182483 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011767829 RMS 0.001477836 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 --- -0.03196 0.00085 0.00300 0.00484 0.00499 Eigenvalues --- 0.00745 0.00904 0.00937 0.01164 0.01267 Eigenvalues --- 0.01502 0.01578 0.01796 0.01858 0.02175 Eigenvalues --- 0.02404 0.02551 0.02627 0.02738 0.02861 Eigenvalues --- 0.03464 0.04242 0.04820 0.04926 0.05139 Eigenvalues --- 0.05221 0.05652 0.05695 0.06515 0.06752 Eigenvalues --- 0.07114 0.07512 0.08543 0.08934 0.09901 Eigenvalues --- 0.10211 0.10393 0.10736 0.12580 0.19313 Eigenvalues --- 0.21228 0.22100 0.22800 0.23522 0.23932 Eigenvalues --- 0.24825 0.25120 0.25161 0.26321 0.26582 Eigenvalues --- 0.26860 0.27600 0.28147 0.29578 0.30624 Eigenvalues --- 0.32068 0.32472 0.35365 0.36079 0.42143 Eigenvalues --- 0.53012 0.53371 0.60586 Eigenvectors required to have negative eigenvalues: R4 R12 D87 D81 D85 1 -0.50572 -0.48057 -0.22391 -0.20184 0.19847 R13 D83 D96 R5 D93 1 -0.18341 0.17498 0.17250 -0.15529 -0.15011 RFO step: Lambda0=7.448600263D-03 Lambda=-2.24051796D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02464361 RMS(Int)= 0.00155851 Iteration 2 RMS(Cart)= 0.00120407 RMS(Int)= 0.00092907 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00092907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05941 0.00002 0.00000 -0.00065 -0.00065 2.05876 R2 2.58833 0.00074 0.00000 0.03416 0.03444 2.62277 R3 2.85151 0.00026 0.00000 0.00378 0.00406 2.85557 R4 4.15740 0.01177 0.00000 -0.15426 -0.15491 4.00248 R5 4.39897 0.00522 0.00000 0.04177 0.04239 4.44135 R6 2.05266 0.00002 0.00000 -0.00047 -0.00047 2.05219 R7 2.70101 0.00127 0.00000 -0.04118 -0.04080 2.66021 R8 2.05251 0.00001 0.00000 -0.00042 -0.00042 2.05209 R9 2.58905 0.00048 0.00000 0.03394 0.03401 2.62307 R10 2.05972 0.00001 0.00000 -0.00057 -0.00057 2.05915 R11 2.85193 -0.00058 0.00000 0.00349 0.00264 2.85457 R12 4.13929 0.01099 0.00000 -0.14564 -0.14723 3.99206 R13 4.39399 0.00521 0.00000 0.03147 0.03178 4.42577 R14 2.08965 0.00013 0.00000 -0.00009 -0.00034 2.08931 R15 2.10115 0.00000 0.00000 -0.00170 -0.00170 2.09945 R16 2.91374 0.00064 0.00000 0.00154 0.00175 2.91549 R17 4.28521 0.00130 0.00000 0.09700 0.09765 4.38286 R18 2.08969 0.00002 0.00000 -0.00054 -0.00054 2.08916 R19 2.10123 -0.00002 0.00000 -0.00160 -0.00160 2.09963 R20 2.07350 -0.00002 0.00000 -0.00003 -0.00003 2.07347 R21 2.07440 0.00000 0.00000 0.00035 0.00035 2.07474 R22 2.74807 -0.00043 0.00000 -0.00286 -0.00347 2.74460 R23 2.74737 -0.00036 0.00000 -0.00238 -0.00304 2.74433 R24 2.60668 -0.00142 0.00000 0.03673 0.03693 2.64360 R25 2.02503 -0.00083 0.00000 0.00160 0.00245 2.02748 R26 2.66767 0.00021 0.00000 0.00122 0.00147 2.66914 R27 2.02449 -0.00135 0.00000 0.00179 0.00247 2.02697 R28 2.66670 0.00014 0.00000 0.00170 0.00197 2.66867 A1 2.10610 0.00035 0.00000 -0.01025 -0.01123 2.09487 A2 2.01207 0.00027 0.00000 0.00408 0.00325 2.01532 A3 1.70516 -0.00024 0.00000 0.00731 0.00672 1.71188 A4 1.37478 0.00021 0.00000 0.01134 0.01185 1.38663 A5 2.11365 -0.00058 0.00000 -0.02203 -0.02427 2.08939 A6 1.67194 0.00051 0.00000 0.04251 0.04389 1.71583 A7 2.13496 -0.00063 0.00000 0.04550 0.04464 2.17960 A8 1.63441 -0.00044 0.00000 0.03201 0.03213 1.66654 A9 1.47149 0.00046 0.00000 0.02606 0.02732 1.49881 A10 2.12069 -0.00018 0.00000 -0.01067 -0.01039 2.11030 A11 2.06610 0.00029 0.00000 -0.00873 -0.00941 2.05669 A12 2.07778 -0.00010 0.00000 0.02005 0.02038 2.09816 A13 2.07836 -0.00003 0.00000 0.01974 0.02011 2.09847 A14 2.06533 0.00006 0.00000 -0.00834 -0.00922 2.05611 A15 2.12067 -0.00002 0.00000 -0.01060 -0.01013 2.11054 A16 2.10556 0.00033 0.00000 -0.01058 -0.01165 2.09391 A17 2.11239 -0.00038 0.00000 -0.02059 -0.02233 2.09007 A18 1.67615 0.00067 0.00000 0.04076 0.04212 1.71826 A19 2.14045 -0.00023 0.00000 0.04414 0.04390 2.18435 A20 2.01196 0.00012 0.00000 0.00341 0.00250 2.01446 A21 1.70298 -0.00034 0.00000 0.01043 0.00979 1.71277 A22 1.37288 0.00028 0.00000 0.01432 0.01498 1.38786 A23 1.63782 -0.00059 0.00000 0.02804 0.02796 1.66579 A24 1.47315 -0.00015 0.00000 0.02166 0.02181 1.49496 A25 1.94075 -0.00055 0.00000 -0.00191 -0.00213 1.93862 A26 1.87248 -0.00031 0.00000 0.00644 0.00639 1.87886 A27 1.97558 0.00070 0.00000 -0.00996 -0.01032 1.96526 A28 1.83731 0.00028 0.00000 0.00295 0.00306 1.84038 A29 1.92633 0.00002 0.00000 0.00165 0.00190 1.92823 A30 1.90506 -0.00017 0.00000 0.00204 0.00229 1.90735 A31 1.69775 0.00134 0.00000 -0.00371 -0.00395 1.69380 A32 1.97565 0.00012 0.00000 -0.00991 -0.01089 1.96476 A33 1.94054 -0.00013 0.00000 -0.00041 -0.00019 1.94035 A34 1.87279 0.00006 0.00000 0.00601 0.00636 1.87915 A35 1.92631 0.00006 0.00000 0.00166 0.00208 1.92839 A36 1.90507 -0.00013 0.00000 0.00184 0.00202 1.90709 A37 1.83714 0.00001 0.00000 0.00188 0.00171 1.83885 A38 2.03032 0.00003 0.00000 0.00008 0.00007 2.03039 A39 1.88746 0.00029 0.00000 -0.00098 -0.00088 1.88658 A40 1.88797 0.00029 0.00000 -0.00155 -0.00143 1.88654 A41 1.89619 -0.00010 0.00000 0.00094 0.00115 1.89734 A42 1.89635 -0.00012 0.00000 0.00103 0.00121 1.89756 A43 1.85829 -0.00043 0.00000 0.00051 -0.00017 1.85813 A44 1.88483 -0.00010 0.00000 0.00073 0.00082 1.88565 A45 1.75650 0.00113 0.00000 0.02634 0.02591 1.78242 A46 2.33654 0.00094 0.00000 -0.03488 -0.03859 2.29795 A47 1.91381 -0.00009 0.00000 -0.00801 -0.00846 1.90535 A48 1.95112 -0.00018 0.00000 -0.00671 -0.01060 1.94051 A49 1.88243 -0.00064 0.00000 0.00126 0.00041 1.88284 A50 1.75691 0.00140 0.00000 0.02572 0.02587 1.78278 A51 2.33897 0.00158 0.00000 -0.03594 -0.03914 2.29984 A52 1.91448 0.00007 0.00000 -0.00834 -0.00885 1.90563 A53 1.95167 -0.00074 0.00000 -0.00862 -0.01408 1.93759 A54 0.98371 -0.00113 0.00000 -0.01540 -0.01568 0.96803 A55 1.83496 0.00165 0.00000 -0.06017 -0.06190 1.77307 A56 1.86509 0.00024 0.00000 0.00558 0.00605 1.87114 A57 1.86519 0.00027 0.00000 0.00544 0.00588 1.87107 D1 -0.00570 -0.00004 0.00000 -0.00357 -0.00321 -0.00891 D2 -2.93912 -0.00008 0.00000 -0.00953 -0.00890 -2.94803 D3 -2.79254 -0.00023 0.00000 0.08971 0.08908 -2.70345 D4 0.55722 -0.00027 0.00000 0.08376 0.08338 0.64061 D5 1.78357 0.00008 0.00000 0.02947 0.02952 1.81309 D6 -1.14986 0.00004 0.00000 0.02351 0.02382 -1.12604 D7 1.67261 0.00007 0.00000 0.03490 0.03488 1.70749 D8 -1.26082 0.00003 0.00000 0.02894 0.02919 -1.23163 D9 2.94874 0.00004 0.00000 0.00843 0.00876 2.95750 D10 0.76875 -0.00003 0.00000 0.01418 0.01446 0.78321 D11 -1.23153 -0.00001 0.00000 0.00873 0.00888 -1.22265 D12 -0.52960 0.00025 0.00000 -0.08254 -0.08196 -0.61156 D13 -2.70959 0.00018 0.00000 -0.07678 -0.07626 -2.78586 D14 1.57331 0.00020 0.00000 -0.08223 -0.08184 1.49147 D15 1.19845 0.00049 0.00000 -0.01608 -0.01536 1.18309 D16 -0.98155 0.00042 0.00000 -0.01032 -0.00966 -0.99121 D17 -2.98183 0.00044 0.00000 -0.01577 -0.01524 -2.99707 D18 1.64462 -0.00037 0.00000 -0.01692 -0.01790 1.62672 D19 -0.53537 -0.00044 0.00000 -0.01116 -0.01220 -0.54757 D20 -2.53565 -0.00042 0.00000 -0.01661 -0.01778 -2.55343 D21 3.13769 0.00022 0.00000 -0.00953 -0.00950 3.12819 D22 1.13247 -0.00025 0.00000 -0.01211 -0.01141 1.12106 D23 1.00699 -0.00020 0.00000 -0.00996 -0.01001 0.99698 D24 -0.99823 -0.00067 0.00000 -0.01253 -0.01193 -1.01015 D25 -1.11858 0.00038 0.00000 0.00145 0.00113 -1.11745 D26 -3.12380 -0.00009 0.00000 -0.00113 -0.00078 -3.12458 D27 2.93906 -0.00001 0.00000 0.00296 0.00260 2.94166 D28 0.00147 -0.00010 0.00000 -0.00002 -0.00028 0.00119 D29 0.00041 -0.00004 0.00000 0.00080 0.00066 0.00107 D30 -2.93718 -0.00012 0.00000 -0.00218 -0.00221 -2.93940 D31 2.94146 0.00015 0.00000 0.00965 0.00907 2.95053 D32 -0.56122 0.00040 0.00000 -0.08047 -0.07996 -0.64119 D33 1.15227 0.00005 0.00000 -0.02588 -0.02604 1.12623 D34 1.26247 -0.00031 0.00000 -0.03171 -0.03257 1.22990 D35 0.00906 0.00007 0.00000 0.00289 0.00247 0.01153 D36 2.78956 0.00031 0.00000 -0.08723 -0.08656 2.70300 D37 -1.78014 -0.00004 0.00000 -0.03265 -0.03263 -1.81277 D38 -1.66994 -0.00039 0.00000 -0.03847 -0.03916 -1.70910 D39 2.71608 -0.00014 0.00000 0.06558 0.06512 2.78120 D40 -1.56669 -0.00028 0.00000 0.07177 0.07130 -1.49539 D41 0.53594 -0.00028 0.00000 0.07259 0.07214 0.60808 D42 -0.76835 0.00014 0.00000 -0.02241 -0.02251 -0.79086 D43 1.23206 0.00001 0.00000 -0.01622 -0.01633 1.21574 D44 -2.94848 0.00001 0.00000 -0.01540 -0.01550 -2.96398 D45 0.98117 -0.00051 0.00000 0.00356 0.00283 0.98400 D46 2.98159 -0.00064 0.00000 0.00975 0.00902 2.99060 D47 -1.19896 -0.00064 0.00000 0.01057 0.00985 -1.18912 D48 0.53451 0.00035 0.00000 0.00417 0.00500 0.53951 D49 2.53492 0.00021 0.00000 0.01036 0.01119 2.54611 D50 -1.64563 0.00021 0.00000 0.01118 0.01202 -1.63361 D51 -1.00470 0.00047 0.00000 0.00927 0.00975 -0.99495 D52 1.00045 0.00084 0.00000 0.01235 0.01233 1.01278 D53 -3.13533 0.00005 0.00000 0.00890 0.00930 -3.12603 D54 -1.13018 0.00042 0.00000 0.01199 0.01189 -1.11829 D55 1.12074 0.00008 0.00000 -0.00111 -0.00025 1.12049 D56 3.12589 0.00045 0.00000 0.00198 0.00233 3.12823 D57 -2.43791 0.00027 0.00000 -0.00218 -0.00257 -2.44048 D58 1.76376 -0.00028 0.00000 -0.00413 -0.00520 1.75856 D59 -0.28191 -0.00038 0.00000 0.00134 0.00083 -0.28108 D60 -0.55163 -0.00100 0.00000 0.00417 0.00338 -0.54825 D61 -2.57383 -0.00052 0.00000 -0.00415 -0.00484 -2.57866 D62 1.65590 -0.00048 0.00000 -0.00904 -0.01023 1.64567 D63 -0.00352 0.00006 0.00000 0.00614 0.00614 0.00262 D64 2.18415 0.00003 0.00000 -0.00061 -0.00068 2.18347 D65 -2.08799 0.00000 0.00000 0.00364 0.00371 -2.08428 D66 -2.19143 0.00024 0.00000 0.01494 0.01523 -2.17620 D67 -0.00376 0.00021 0.00000 0.00819 0.00841 0.00465 D68 2.00729 0.00018 0.00000 0.01243 0.01280 2.02009 D69 2.08050 -0.00001 0.00000 0.00930 0.00915 2.08964 D70 -2.01502 -0.00004 0.00000 0.00254 0.00233 -2.01269 D71 -0.00397 -0.00006 0.00000 0.00679 0.00672 0.00275 D72 0.39080 0.00049 0.00000 -0.00071 -0.00015 0.39065 D73 -0.51297 -0.00153 0.00000 0.07694 0.07659 -0.43638 D74 2.13895 -0.00022 0.00000 0.03293 0.03283 2.17178 D75 -1.92601 -0.00006 0.00000 0.03300 0.03309 -1.89292 D76 0.11351 -0.00048 0.00000 0.03495 0.03500 0.14851 D77 -2.13970 0.00014 0.00000 -0.03341 -0.03336 -2.17305 D78 1.92483 -0.00001 0.00000 -0.03315 -0.03330 1.89153 D79 -0.11460 0.00040 0.00000 -0.03504 -0.03516 -0.14976 D80 -0.00147 -0.00027 0.00000 0.00048 0.00019 -0.00128 D81 -1.70759 0.00335 0.00000 -0.12184 -0.12042 -1.82802 D82 1.89692 0.00108 0.00000 0.02703 0.02623 1.92315 D83 1.71441 -0.00322 0.00000 0.10880 0.10759 1.82200 D84 0.00829 0.00039 0.00000 -0.01352 -0.01302 -0.00474 D85 -2.67038 -0.00188 0.00000 0.13535 0.13363 -2.53675 D86 -1.90025 -0.00148 0.00000 -0.02668 -0.02629 -1.92654 D87 2.67682 0.00213 0.00000 -0.14900 -0.14690 2.52991 D88 -0.00185 -0.00014 0.00000 -0.00013 -0.00025 -0.00210 D89 -1.12264 0.00179 0.00000 -0.11450 -0.11075 -1.23339 D90 2.49930 0.00000 0.00000 0.02353 0.02490 2.52421 D91 -1.90935 -0.00054 0.00000 0.01167 0.01206 -1.89729 D92 0.07388 -0.00015 0.00000 0.02202 0.02210 0.09598 D93 2.85393 0.00151 0.00000 -0.08974 -0.09096 2.76297 D94 1.91005 0.00034 0.00000 -0.01126 -0.01229 1.89776 D95 -0.07093 0.00037 0.00000 -0.02182 -0.02170 -0.09263 D96 -2.85927 -0.00198 0.00000 0.09969 0.10014 -2.75913 Item Value Threshold Converged? Maximum Force 0.011768 0.000450 NO RMS Force 0.001478 0.000300 NO Maximum Displacement 0.109096 0.001800 NO RMS Displacement 0.025107 0.001200 NO Predicted change in Energy= 3.210653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207587 1.327568 0.030973 2 1 0 0.362184 0.254464 0.137955 3 6 0 0.587173 1.970731 -1.138877 4 1 0 1.047251 1.420229 -1.954116 5 6 0 0.590690 3.378438 -1.143745 6 1 0 1.052522 3.921242 -1.963069 7 6 0 0.215576 4.030934 0.022561 8 1 0 0.373774 5.104573 0.120661 9 6 0 -0.886357 3.456720 0.881548 10 1 0 -0.828480 3.845608 1.914894 11 1 0 -1.853933 3.826594 0.479968 12 6 0 -0.892547 1.913926 0.884977 13 1 0 -0.842591 1.529059 1.920152 14 1 0 -1.862134 1.550273 0.482294 15 6 0 3.594449 2.676123 0.003879 16 6 0 1.796534 3.381184 1.263962 17 6 0 1.796108 1.982260 1.269521 18 1 0 4.635388 2.676107 0.350818 19 1 0 1.475709 4.097399 1.995548 20 1 0 1.478945 1.270748 2.006868 21 1 0 3.443548 2.672873 -1.083604 22 8 0 2.930348 1.515065 0.569851 23 8 0 2.932839 3.841826 0.562803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089448 0.000000 3 C 1.387910 2.150928 0.000000 4 H 2.157360 2.491001 1.085974 0.000000 5 C 2.394327 3.384403 1.407720 2.167886 0.000000 6 H 3.378944 4.282070 2.168025 2.501034 1.085917 7 C 2.703391 3.781075 2.394046 3.378567 1.388068 8 H 3.781723 4.850153 3.384219 4.281665 2.150655 9 C 2.540370 3.516565 2.908877 3.990880 2.507909 10 H 3.311060 4.179893 3.852888 4.936605 3.404051 11 H 3.270565 4.217613 3.467547 4.486895 2.968749 12 C 1.511104 2.210477 2.507744 3.473760 2.908694 13 H 2.170822 2.500460 3.405430 4.311995 3.855122 14 H 2.130031 2.597167 2.967167 3.797042 3.464467 15 C 3.645568 4.041032 3.293505 3.449525 3.291331 16 C 2.874431 3.619617 3.037362 3.842238 2.692791 17 C 2.118023 2.514330 2.694817 3.356858 3.037466 18 H 4.639642 4.916293 4.370903 4.445748 4.368818 19 H 3.624866 4.411206 3.890608 4.790685 3.339959 20 H 2.350264 2.402670 3.343792 3.987242 3.893292 21 H 3.677440 4.103134 2.941928 2.840624 2.939428 22 O 2.781901 2.893288 2.935619 3.150470 3.447112 23 O 3.745842 4.433726 3.449472 3.969187 2.934740 6 7 8 9 10 6 H 0.000000 7 C 2.157600 0.000000 8 H 2.490563 1.089656 0.000000 9 C 3.473741 1.510575 2.209592 0.000000 10 H 4.310740 2.169175 2.499935 1.105616 0.000000 11 H 3.798008 2.129282 2.593261 1.110980 1.763782 12 C 3.990486 2.540358 3.516813 1.542810 2.190029 13 H 4.938967 3.313600 4.183540 2.190089 2.316598 14 H 4.482913 3.268319 4.214630 2.178551 2.896436 15 C 3.446824 3.640418 4.035313 4.632198 4.958021 16 C 3.355435 2.112506 2.510270 2.711061 2.744103 17 C 3.842161 2.872291 3.618252 3.085478 3.282839 18 H 4.443125 4.634442 4.910374 5.601848 5.802406 19 H 3.985068 2.342014 2.396635 2.689019 2.319308 20 H 4.792426 3.626596 4.413319 3.411667 3.458695 21 H 2.837056 3.672565 4.097185 4.819161 5.349440 22 O 3.966308 3.741539 4.429719 4.293532 4.622701 23 O 3.149908 2.776894 2.887704 3.851774 3.996959 11 12 13 14 15 11 H 0.000000 12 C 2.178668 0.000000 13 H 2.894065 1.105534 0.000000 14 H 2.276337 1.111078 1.762769 0.000000 15 C 5.588838 4.635775 4.967411 5.592022 0.000000 16 C 3.760179 3.086686 3.290278 4.165224 2.305953 17 C 4.165064 2.716875 2.755257 3.766838 2.305932 18 H 6.591782 5.605739 5.812640 6.595648 1.097233 19 H 3.668356 3.407280 3.460718 4.463069 3.236639 20 H 4.468987 2.701165 2.337471 3.683106 3.234563 21 H 5.642617 4.822140 5.357410 5.644689 1.097907 22 O 5.314188 3.856544 4.007316 4.793411 1.452380 23 O 4.787512 4.295832 4.630891 5.315021 1.452235 16 17 18 19 20 16 C 0.000000 17 C 1.398935 0.000000 18 H 3.064320 3.063813 0.000000 19 H 1.072898 2.259111 3.835203 0.000000 20 H 2.259803 1.072624 3.831536 2.826675 0.000000 21 H 2.953883 2.954352 1.864955 3.922096 3.921305 22 O 2.291228 1.412201 2.074405 3.288927 2.057008 23 O 1.412446 2.291199 2.074250 2.059443 3.287791 21 22 23 21 H 0.000000 22 O 2.082740 0.000000 23 O 2.082769 2.326773 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 0.980807 -1.352503 0.282890 2 1 0 0.824968 -2.425614 0.177797 3 6 0 0.606288 -0.707651 1.453443 4 1 0 0.148973 -1.256823 2.271131 5 6 0 0.603873 0.700063 1.456642 6 1 0 0.145662 1.244201 2.277112 7 6 0 0.974931 1.350876 0.288100 8 1 0 0.817178 2.424519 0.189334 9 6 0 2.073059 0.774785 -0.574496 10 1 0 2.011445 1.162484 -1.608072 11 1 0 3.042480 1.144389 -0.177139 12 6 0 2.078049 -0.768016 -0.576103 13 1 0 2.023753 -1.154079 -1.610614 14 1 0 3.048920 -1.131939 -0.176774 15 6 0 -2.404884 -0.001296 0.321595 16 6 0 -0.611363 0.700869 -0.946341 17 6 0 -0.612035 -0.698060 -0.950227 18 1 0 -3.447170 -0.000920 -0.021276 19 1 0 -0.292846 1.415962 -1.680030 20 1 0 -0.298301 -1.410696 -1.687956 21 1 0 -2.249740 -0.003364 1.408484 22 8 0 -1.743893 -1.163542 -0.245576 23 8 0 -1.744566 1.163227 -0.241301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9586407 1.0866124 0.9989948 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5742054899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000606 -0.001271 0.000356 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.637209439367E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.45D-01 Max=3.89D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.07D-02 Max=2.26D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.06D-03 Max=5.85D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=7.07D-04 Max=1.08D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.87D-04 Max=3.13D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.36D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.99D-06 Max=5.26D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=1.05D-06 Max=1.35D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=2.17D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.03D-08 Max=8.76D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=1.45D-08 Max=2.06D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=1.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.55 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 0.002085625 -0.001622655 0.008408976 2 1 -0.000294907 -0.000309806 -0.000163962 3 6 0.002690355 0.007624952 -0.005196437 4 1 -0.000519152 0.000002298 -0.000340798 5 6 0.002596684 -0.007805552 -0.005156360 6 1 -0.000518394 -0.000001563 -0.000336895 7 6 0.002292661 0.001919402 0.008018019 8 1 -0.000255463 0.000329137 -0.000185160 9 6 -0.001087204 -0.000174087 -0.000052186 10 1 -0.000147169 -0.000047397 -0.000010574 11 1 -0.000192564 -0.000095926 0.000170704 12 6 -0.000777243 0.000046152 -0.000218022 13 1 0.000075548 0.000033478 -0.000061690 14 1 -0.000106147 0.000076537 0.000087543 15 6 0.000027283 -0.000039043 -0.000335380 16 6 -0.004120115 0.008618037 -0.003934241 17 6 -0.004071582 -0.008695993 -0.003936521 18 1 -0.000009707 0.000006015 0.000002741 19 1 0.000505849 0.000061273 0.001678245 20 1 0.000011603 -0.000020696 0.001578381 21 1 0.000006353 -0.000003652 -0.000008846 22 8 0.000957985 -0.000088911 -0.000068127 23 8 0.000849702 0.000188001 0.000060591 ------------------------------------------------------------------- Cartesian Forces: Max 0.008695993 RMS 0.002855311 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006614045 RMS 0.001040634 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 --- -0.09349 0.00084 0.00142 0.00323 0.00471 Eigenvalues --- 0.00756 0.00949 0.00990 0.01169 0.01402 Eigenvalues --- 0.01658 0.01726 0.01870 0.01958 0.02296 Eigenvalues --- 0.02475 0.02694 0.02731 0.03074 0.03249 Eigenvalues --- 0.03511 0.04432 0.04833 0.05017 0.05105 Eigenvalues --- 0.05200 0.05659 0.05711 0.06428 0.06728 Eigenvalues --- 0.07146 0.07451 0.08541 0.08938 0.09766 Eigenvalues --- 0.10201 0.10327 0.10846 0.12789 0.19027 Eigenvalues --- 0.21002 0.21953 0.22507 0.23455 0.23903 Eigenvalues --- 0.24798 0.25152 0.25183 0.26393 0.26529 Eigenvalues --- 0.26814 0.27565 0.28249 0.29381 0.30667 Eigenvalues --- 0.31948 0.32323 0.33617 0.35894 0.41981 Eigenvalues --- 0.48715 0.50992 0.57607 Eigenvectors required to have negative eigenvalues: R4 R12 D87 R13 D81 1 -0.52329 -0.48950 -0.19041 -0.18366 -0.17959 D96 D85 R24 R5 R7 1 0.17203 0.16979 0.16430 -0.16122 -0.15873 RFO step: Lambda0=8.665811963D-04 Lambda=-4.47091836D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00669870 RMS(Int)= 0.00004760 Iteration 2 RMS(Cart)= 0.00004660 RMS(Int)= 0.00002672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05876 0.00025 0.00000 -0.00041 -0.00041 2.05834 R2 2.62277 0.00659 0.00000 0.00111 0.00112 2.62389 R3 2.85557 0.00079 0.00000 -0.00187 -0.00188 2.85370 R4 4.00248 -0.00359 0.00000 0.04185 0.04185 4.04433 R5 4.44135 -0.00068 0.00000 0.01628 0.01626 4.45762 R6 2.05219 0.00003 0.00000 0.00006 0.00006 2.05225 R7 2.66021 -0.00476 0.00000 0.00011 0.00015 2.66036 R8 2.05209 0.00003 0.00000 0.00021 0.00021 2.05229 R9 2.62307 0.00661 0.00000 0.00066 0.00069 2.62375 R10 2.05915 0.00027 0.00000 -0.00087 -0.00087 2.05828 R11 2.85457 0.00109 0.00000 -0.00094 -0.00096 2.85361 R12 3.99206 -0.00329 0.00000 0.05450 0.05448 4.04654 R13 4.42577 -0.00076 0.00000 0.03122 0.03121 4.45698 R14 2.08931 0.00010 0.00000 0.00015 0.00014 2.08945 R15 2.09945 0.00007 0.00000 0.00057 0.00057 2.10002 R16 2.91549 0.00058 0.00000 -0.00045 -0.00046 2.91502 R17 4.38286 0.00025 0.00000 0.01592 0.01595 4.39881 R18 2.08916 -0.00007 0.00000 0.00025 0.00025 2.08940 R19 2.09963 0.00004 0.00000 0.00041 0.00041 2.10004 R20 2.07347 -0.00001 0.00000 -0.00014 -0.00014 2.07333 R21 2.07474 0.00001 0.00000 -0.00010 -0.00010 2.07464 R22 2.74460 0.00102 0.00000 0.00123 0.00120 2.74580 R23 2.74433 0.00105 0.00000 0.00162 0.00159 2.74592 R24 2.64360 0.00594 0.00000 0.00098 0.00098 2.64459 R25 2.02748 0.00103 0.00000 0.00055 0.00055 2.02803 R26 2.66914 0.00041 0.00000 -0.00201 -0.00200 2.66714 R27 2.02697 0.00118 0.00000 0.00118 0.00119 2.02816 R28 2.66867 0.00053 0.00000 -0.00125 -0.00124 2.66743 A1 2.09487 -0.00006 0.00000 0.00163 0.00162 2.09649 A2 2.01532 0.00022 0.00000 0.00078 0.00075 2.01607 A3 1.71188 -0.00003 0.00000 -0.00020 -0.00022 1.71166 A4 1.38663 -0.00003 0.00000 0.00269 0.00269 1.38932 A5 2.08939 -0.00027 0.00000 0.00479 0.00467 2.09405 A6 1.71583 -0.00012 0.00000 -0.01259 -0.01255 1.70328 A7 2.17960 0.00033 0.00000 -0.01384 -0.01383 2.16576 A8 1.66654 0.00041 0.00000 -0.00357 -0.00355 1.66300 A9 1.49881 0.00003 0.00000 -0.00478 -0.00476 1.49405 A10 2.11030 0.00008 0.00000 -0.00039 -0.00038 2.10992 A11 2.05669 0.00013 0.00000 0.00334 0.00327 2.05996 A12 2.09816 -0.00013 0.00000 -0.00109 -0.00107 2.09709 A13 2.09847 -0.00013 0.00000 -0.00147 -0.00146 2.09701 A14 2.05611 0.00010 0.00000 0.00404 0.00399 2.06010 A15 2.11054 0.00009 0.00000 -0.00068 -0.00068 2.10986 A16 2.09391 -0.00002 0.00000 0.00267 0.00261 2.09652 A17 2.09007 -0.00021 0.00000 0.00458 0.00443 2.09450 A18 1.71826 -0.00018 0.00000 -0.01545 -0.01541 1.70285 A19 2.18435 0.00023 0.00000 -0.01909 -0.01905 2.16531 A20 2.01446 0.00012 0.00000 0.00165 0.00162 2.01608 A21 1.71277 0.00005 0.00000 -0.00089 -0.00090 1.71187 A22 1.38786 -0.00001 0.00000 0.00152 0.00151 1.38936 A23 1.66579 0.00038 0.00000 -0.00377 -0.00375 1.66203 A24 1.49496 0.00008 0.00000 -0.00168 -0.00168 1.49328 A25 1.93862 -0.00011 0.00000 0.00037 0.00036 1.93898 A26 1.87886 0.00025 0.00000 -0.00007 -0.00006 1.87880 A27 1.96526 -0.00003 0.00000 0.00348 0.00346 1.96872 A28 1.84038 -0.00002 0.00000 -0.00176 -0.00175 1.83862 A29 1.92823 0.00016 0.00000 -0.00106 -0.00105 1.92718 A30 1.90735 -0.00025 0.00000 -0.00133 -0.00134 1.90601 A31 1.69380 -0.00010 0.00000 0.00370 0.00369 1.69749 A32 1.96476 0.00027 0.00000 0.00395 0.00390 1.96866 A33 1.94035 -0.00020 0.00000 -0.00126 -0.00125 1.93911 A34 1.87915 0.00011 0.00000 -0.00049 -0.00048 1.87867 A35 1.92839 0.00008 0.00000 -0.00114 -0.00111 1.92728 A36 1.90709 -0.00031 0.00000 -0.00112 -0.00111 1.90598 A37 1.83885 0.00004 0.00000 -0.00022 -0.00023 1.83862 A38 2.03039 0.00001 0.00000 0.00039 0.00039 2.03078 A39 1.88658 -0.00040 0.00000 -0.00045 -0.00045 1.88614 A40 1.88654 -0.00043 0.00000 -0.00045 -0.00044 1.88610 A41 1.89734 -0.00015 0.00000 0.00011 0.00011 1.89745 A42 1.89756 -0.00012 0.00000 -0.00018 -0.00018 1.89737 A43 1.85813 0.00121 0.00000 0.00062 0.00060 1.85873 A44 1.88565 -0.00026 0.00000 -0.00328 -0.00328 1.88237 A45 1.78242 0.00027 0.00000 -0.00360 -0.00360 1.77882 A46 2.29795 -0.00079 0.00000 0.00198 0.00190 2.29985 A47 1.90535 -0.00046 0.00000 0.00091 0.00089 1.90624 A48 1.94051 0.00079 0.00000 0.00681 0.00674 1.94726 A49 1.88284 -0.00023 0.00000 -0.00004 -0.00006 1.88278 A50 1.78278 0.00037 0.00000 -0.00403 -0.00402 1.77876 A51 2.29984 -0.00103 0.00000 -0.00044 -0.00053 2.29930 A52 1.90563 -0.00057 0.00000 0.00043 0.00043 1.90606 A53 1.93759 0.00099 0.00000 0.00943 0.00938 1.94697 A54 0.96803 0.00029 0.00000 -0.00571 -0.00570 0.96233 A55 1.77307 -0.00059 0.00000 0.00577 0.00579 1.77886 A56 1.87114 -0.00010 0.00000 -0.00131 -0.00129 1.86985 A57 1.87107 -0.00012 0.00000 -0.00124 -0.00122 1.86986 D1 -0.00891 0.00011 0.00000 0.00788 0.00788 -0.00102 D2 -2.94803 -0.00026 0.00000 -0.00232 -0.00233 -2.95036 D3 -2.70345 0.00032 0.00000 -0.01051 -0.01053 -2.71398 D4 0.64061 -0.00005 0.00000 -0.02070 -0.02074 0.61987 D5 1.81309 -0.00001 0.00000 0.00015 0.00015 1.81324 D6 -1.12604 -0.00039 0.00000 -0.01005 -0.01006 -1.13610 D7 1.70749 0.00025 0.00000 0.00343 0.00342 1.71092 D8 -1.23163 -0.00012 0.00000 -0.00677 -0.00679 -1.23842 D9 2.95750 0.00031 0.00000 0.00289 0.00290 2.96041 D10 0.78321 0.00016 0.00000 0.00238 0.00238 0.78559 D11 -1.22265 0.00016 0.00000 0.00360 0.00360 -1.21905 D12 -0.61156 0.00004 0.00000 0.02063 0.02065 -0.59090 D13 -2.78586 -0.00010 0.00000 0.02012 0.02014 -2.76572 D14 1.49147 -0.00011 0.00000 0.02133 0.02135 1.51282 D15 1.18309 0.00009 0.00000 0.00477 0.00480 1.18788 D16 -0.99121 -0.00006 0.00000 0.00426 0.00428 -0.98693 D17 -2.99707 -0.00006 0.00000 0.00548 0.00549 -2.99158 D18 1.62672 0.00037 0.00000 0.00245 0.00244 1.62917 D19 -0.54757 0.00022 0.00000 0.00194 0.00192 -0.54565 D20 -2.55343 0.00022 0.00000 0.00315 0.00314 -2.55029 D21 3.12819 -0.00006 0.00000 0.00039 0.00038 3.12857 D22 1.12106 0.00050 0.00000 0.00176 0.00176 1.12282 D23 0.99698 0.00004 0.00000 0.00200 0.00195 0.99893 D24 -1.01015 0.00060 0.00000 0.00337 0.00333 -1.00682 D25 -1.11745 0.00024 0.00000 0.00041 0.00038 -1.11707 D26 -3.12458 0.00080 0.00000 0.00178 0.00176 -3.12283 D27 2.94166 0.00038 0.00000 0.00931 0.00932 2.95098 D28 0.00119 -0.00001 0.00000 -0.00104 -0.00104 0.00015 D29 0.00107 -0.00002 0.00000 -0.00089 -0.00089 0.00017 D30 -2.93940 -0.00040 0.00000 -0.01124 -0.01125 -2.95065 D31 2.95053 0.00025 0.00000 -0.00081 -0.00081 2.94972 D32 -0.64119 0.00003 0.00000 0.02195 0.02200 -0.61919 D33 1.12623 0.00031 0.00000 0.00925 0.00925 1.13548 D34 1.22990 0.00013 0.00000 0.00808 0.00811 1.23801 D35 0.01153 -0.00011 0.00000 -0.01115 -0.01116 0.00037 D36 2.70300 -0.00034 0.00000 0.01161 0.01164 2.71464 D37 -1.81277 -0.00005 0.00000 -0.00109 -0.00110 -1.81388 D38 -1.70910 -0.00023 0.00000 -0.00226 -0.00225 -1.71135 D39 2.78120 0.00006 0.00000 -0.01838 -0.01841 2.76279 D40 -1.49539 0.00012 0.00000 -0.02033 -0.02035 -1.51573 D41 0.60808 -0.00004 0.00000 -0.01989 -0.01992 0.58816 D42 -0.79086 -0.00019 0.00000 0.00360 0.00359 -0.78727 D43 1.21574 -0.00013 0.00000 0.00165 0.00165 1.21739 D44 -2.96398 -0.00029 0.00000 0.00209 0.00208 -2.96190 D45 0.98400 0.00008 0.00000 0.00101 0.00099 0.98500 D46 2.99060 0.00014 0.00000 -0.00094 -0.00094 2.98966 D47 -1.18912 -0.00001 0.00000 -0.00050 -0.00052 -1.18963 D48 0.53951 -0.00019 0.00000 0.00413 0.00411 0.54363 D49 2.54611 -0.00013 0.00000 0.00218 0.00218 2.54829 D50 -1.63361 -0.00029 0.00000 0.00262 0.00260 -1.63101 D51 -0.99495 -0.00004 0.00000 -0.00452 -0.00449 -0.99945 D52 1.01278 -0.00054 0.00000 -0.00643 -0.00640 1.00638 D53 -3.12603 0.00001 0.00000 -0.00303 -0.00303 -3.12906 D54 -1.11829 -0.00049 0.00000 -0.00494 -0.00494 -1.12324 D55 1.12049 -0.00021 0.00000 -0.00378 -0.00376 1.11673 D56 3.12823 -0.00070 0.00000 -0.00569 -0.00567 3.12256 D57 -2.44048 0.00026 0.00000 0.00064 0.00062 -2.43986 D58 1.75856 0.00025 0.00000 -0.00021 -0.00024 1.75832 D59 -0.28108 0.00014 0.00000 -0.00206 -0.00205 -0.28313 D60 -0.54825 0.00034 0.00000 -0.00651 -0.00650 -0.55475 D61 -2.57866 0.00011 0.00000 -0.00561 -0.00561 -2.58428 D62 1.64567 0.00033 0.00000 -0.00249 -0.00251 1.64316 D63 0.00262 0.00001 0.00000 -0.00085 -0.00086 0.00176 D64 2.18347 0.00000 0.00000 -0.00044 -0.00044 2.18303 D65 -2.08428 -0.00009 0.00000 -0.00200 -0.00199 -2.08627 D66 -2.17620 0.00006 0.00000 -0.00312 -0.00311 -2.17931 D67 0.00465 0.00005 0.00000 -0.00270 -0.00269 0.00195 D68 2.02009 -0.00003 0.00000 -0.00426 -0.00425 2.01584 D69 2.08964 0.00014 0.00000 0.00038 0.00037 2.09001 D70 -2.01269 0.00012 0.00000 0.00079 0.00078 -2.01191 D71 0.00275 0.00004 0.00000 -0.00076 -0.00077 0.00198 D72 0.39065 -0.00006 0.00000 0.00291 0.00290 0.39354 D73 -0.43638 0.00099 0.00000 -0.00543 -0.00540 -0.44178 D74 2.17178 0.00027 0.00000 0.00359 0.00358 2.17536 D75 -1.89292 -0.00008 0.00000 0.00385 0.00385 -1.88907 D76 0.14851 0.00035 0.00000 0.00402 0.00400 0.15252 D77 -2.17305 -0.00024 0.00000 -0.00210 -0.00209 -2.17515 D78 1.89153 0.00011 0.00000 -0.00216 -0.00217 1.88937 D79 -0.14976 -0.00030 0.00000 -0.00253 -0.00252 -0.15228 D80 -0.00128 0.00001 0.00000 0.00165 0.00164 0.00036 D81 -1.82802 -0.00078 0.00000 0.01906 0.01904 -1.80897 D82 1.92315 0.00005 0.00000 -0.00284 -0.00285 1.92031 D83 1.82200 0.00066 0.00000 -0.01441 -0.01441 1.80759 D84 -0.00474 -0.00012 0.00000 0.00300 0.00299 -0.00175 D85 -2.53675 0.00071 0.00000 -0.01890 -0.01890 -2.55565 D86 -1.92654 0.00004 0.00000 0.00700 0.00700 -1.91954 D87 2.52991 -0.00074 0.00000 0.02441 0.02440 2.55431 D88 -0.00210 0.00009 0.00000 0.00252 0.00251 0.00041 D89 -1.23339 -0.00039 0.00000 0.01062 0.01062 -1.22276 D90 2.52421 0.00057 0.00000 -0.00957 -0.00962 2.51459 D91 -1.89729 0.00039 0.00000 0.00511 0.00510 -1.89219 D92 0.09598 0.00004 0.00000 0.00004 0.00004 0.09602 D93 2.76297 -0.00094 0.00000 0.01543 0.01547 2.77844 D94 1.89776 -0.00049 0.00000 -0.00585 -0.00585 1.89190 D95 -0.09263 -0.00018 0.00000 -0.00405 -0.00403 -0.09666 D96 -2.75913 0.00110 0.00000 -0.01812 -0.01817 -2.77730 Item Value Threshold Converged? Maximum Force 0.006614 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.026811 0.001800 NO RMS Displacement 0.006693 0.001200 NO Predicted change in Energy= 2.124342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199369 1.324201 0.026177 2 1 0 0.351977 0.251008 0.132897 3 6 0 0.595206 1.972059 -1.136378 4 1 0 1.060101 1.423049 -1.949932 5 6 0 0.597176 3.379850 -1.141260 6 1 0 1.063486 3.921833 -1.958732 7 6 0 0.203389 4.037004 0.016679 8 1 0 0.359586 5.110353 0.116050 9 6 0 -0.891813 3.456518 0.879155 10 1 0 -0.832595 3.845060 1.912636 11 1 0 -1.863014 3.822989 0.482392 12 6 0 -0.894995 1.913963 0.883487 13 1 0 -0.839394 1.530899 1.919183 14 1 0 -1.866939 1.549303 0.486842 15 6 0 3.595141 2.673917 -0.000344 16 6 0 1.808979 3.381533 1.272767 17 6 0 1.806111 1.982089 1.277530 18 1 0 4.639057 2.673205 0.337286 19 1 0 1.479578 4.099608 1.999125 20 1 0 1.474874 1.270727 2.009732 21 1 0 3.434137 2.670405 -1.086321 22 8 0 2.935438 1.512955 0.572556 23 8 0 2.939728 3.841415 0.564296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089229 0.000000 3 C 1.388503 2.152263 0.000000 4 H 2.157692 2.492648 1.086006 0.000000 5 C 2.397259 3.387218 1.407800 2.167330 0.000000 6 H 3.381458 4.284404 2.167296 2.498802 1.086026 7 C 2.712823 3.790692 2.397302 3.381460 1.388431 8 H 3.790606 4.859380 3.387179 4.284299 2.152189 9 C 2.542642 3.518410 2.911566 3.993582 2.510984 10 H 3.313369 4.181853 3.852692 4.936382 3.403960 11 H 3.271926 4.217508 3.476953 4.496722 2.980797 12 C 1.510111 2.209919 2.510762 3.477306 2.911185 13 H 2.169153 2.499660 3.404284 4.311585 3.853396 14 H 2.128970 2.595079 2.979215 3.810691 3.474691 15 C 3.654272 4.050475 3.283715 3.433947 3.284482 16 C 2.894382 3.636254 3.043656 3.844771 2.701110 17 C 2.140168 2.534034 2.700619 3.359399 3.043978 18 H 4.650529 4.928272 4.360736 4.427548 4.361450 19 H 3.637904 4.423348 3.891009 4.789048 3.340464 20 H 2.358868 2.413137 3.341210 3.984240 3.891979 21 H 3.676090 4.103618 2.923991 2.817404 2.924838 22 O 2.796468 2.908622 2.933926 3.144506 3.448178 23 O 3.759722 4.446749 3.447255 3.962680 2.934197 6 7 8 9 10 6 H 0.000000 7 C 2.157609 0.000000 8 H 2.492544 1.089197 0.000000 9 C 3.477545 1.510066 2.209864 0.000000 10 H 4.311439 2.169046 2.499996 1.105691 0.000000 11 H 3.812251 2.129017 2.594506 1.111284 1.762908 12 C 3.993169 2.542658 3.518500 1.542564 2.189104 13 H 4.937180 3.314737 4.183459 2.189158 2.314180 14 H 4.494121 3.270469 4.216156 2.177670 2.893658 15 C 3.435383 3.655444 4.051985 4.638830 4.963458 16 C 3.360100 2.141336 2.535262 2.730354 2.757209 17 C 3.845451 2.895020 3.636964 3.100233 3.291929 18 H 4.428937 4.651654 4.929757 5.612283 5.813256 19 H 3.983638 2.358531 2.412874 2.700258 2.327750 20 H 4.790231 3.638849 4.424096 3.414249 3.458473 21 H 2.819071 3.677218 4.105108 4.816110 5.345892 22 O 3.964129 3.760839 4.447998 4.303405 4.629536 23 O 3.145222 2.797444 2.910028 3.863676 4.006053 11 12 13 14 15 11 H 0.000000 12 C 2.177686 0.000000 13 H 2.892376 1.105665 0.000000 14 H 2.273694 1.111296 1.762891 0.000000 15 C 5.598647 4.638966 4.965498 5.597894 0.000000 16 C 3.781945 3.101093 3.294932 4.181760 2.304757 17 C 4.181344 2.730547 2.759346 3.782035 2.304824 18 H 6.604542 5.612532 5.815555 6.604052 1.097158 19 H 3.681021 3.414717 3.461544 4.471043 3.241308 20 H 4.470828 2.701566 2.330606 3.683003 3.241123 21 H 5.643502 4.815987 5.347392 5.642084 1.097853 22 O 5.326305 3.863898 4.007878 4.803280 1.453015 23 O 4.803475 4.303726 4.632059 5.325770 1.453078 16 17 18 19 20 16 C 0.000000 17 C 1.399455 0.000000 18 H 3.063689 3.063866 0.000000 19 H 1.073188 2.260799 3.844299 0.000000 20 H 2.260585 1.073254 3.843965 2.828905 0.000000 21 H 2.951634 2.951616 1.865073 3.922104 3.922162 22 O 2.291460 1.411543 2.074571 3.293235 2.063346 23 O 1.411389 2.291481 2.074600 2.063356 3.292950 21 22 23 21 H 0.000000 22 O 2.083330 0.000000 23 O 2.083325 2.328478 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 0.989203 -1.356319 0.290918 2 1 0 0.834014 -2.429591 0.188815 3 6 0 0.599903 -0.703443 1.452873 4 1 0 0.137623 -1.248563 2.270523 5 6 0 0.600710 0.704357 1.452614 6 1 0 0.139167 1.250239 2.270199 7 6 0 0.990534 1.356503 0.290512 8 1 0 0.835990 2.429789 0.187922 9 6 0 2.080683 0.770714 -0.574778 10 1 0 2.017546 1.155599 -1.609395 11 1 0 3.054385 1.136714 -0.183753 12 6 0 2.080826 -0.771849 -0.573482 13 1 0 2.019787 -1.158580 -1.607508 14 1 0 3.053841 -1.136977 -0.179904 15 6 0 -2.403766 0.000183 0.327853 16 6 0 -0.622006 0.699623 -0.955900 17 6 0 -0.621898 -0.699832 -0.955556 18 1 0 -3.449199 0.000299 -0.005050 19 1 0 -0.294493 1.414391 -1.686361 20 1 0 -0.295372 -1.414513 -1.686641 21 1 0 -2.237854 0.000316 1.413097 22 8 0 -1.748937 -1.164161 -0.243773 23 8 0 -1.748634 1.164317 -0.244011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535250 1.0817823 0.9946284 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1673248126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001252 -0.000121 0.000498 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615425520260E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.47D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.17D-03 Max=5.55D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.25D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.75D-04 Max=3.03D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.11D-05 Max=4.64D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.29D-06 Max=5.86D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.93D-07 Max=6.60D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.58D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.36D-08 Max=3.24D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=6.00D-09 Max=1.24D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=3.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 0.000166450 -0.000044447 0.000319062 2 1 -0.000026637 -0.000021708 -0.000026820 3 6 0.000102086 0.000232554 -0.000141811 4 1 -0.000038314 -0.000006412 -0.000016314 5 6 0.000111403 -0.000232676 -0.000145614 6 1 -0.000036821 0.000006762 -0.000015705 7 6 0.000169584 0.000031230 0.000318487 8 1 -0.000031871 0.000029514 -0.000027694 9 6 -0.000079853 -0.000001044 -0.000017724 10 1 -0.000005585 0.000002655 -0.000002325 11 1 -0.000007058 0.000000851 0.000010283 12 6 -0.000053580 0.000000383 -0.000017161 13 1 0.000008495 0.000004790 0.000000119 14 1 -0.000005920 -0.000003547 0.000011504 15 6 -0.000001148 0.000000975 -0.000001344 16 6 -0.000235032 0.000294442 -0.000224155 17 6 -0.000219515 -0.000300450 -0.000197174 18 1 -0.000000254 -0.000000790 -0.000000675 19 1 0.000047737 -0.000010675 0.000095497 20 1 0.000019750 0.000012546 0.000064622 21 1 0.000000346 0.000001029 -0.000001327 22 8 0.000049951 0.000003697 0.000011799 23 8 0.000065788 0.000000321 0.000004468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319062 RMS 0.000110734 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198452 RMS 0.000036670 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 --- -0.08368 0.00089 0.00184 0.00317 0.00490 Eigenvalues --- 0.00730 0.00935 0.00963 0.01165 0.01359 Eigenvalues --- 0.01616 0.01671 0.01841 0.01922 0.02238 Eigenvalues --- 0.02451 0.02666 0.02709 0.02986 0.03107 Eigenvalues --- 0.03494 0.04367 0.04844 0.04968 0.05101 Eigenvalues --- 0.05181 0.05634 0.05701 0.06458 0.06726 Eigenvalues --- 0.07134 0.07468 0.08533 0.08931 0.09792 Eigenvalues --- 0.10225 0.10379 0.10815 0.12707 0.18946 Eigenvalues --- 0.21057 0.21954 0.22513 0.23477 0.23880 Eigenvalues --- 0.24786 0.25146 0.25177 0.26387 0.26528 Eigenvalues --- 0.26808 0.27564 0.28175 0.29424 0.30627 Eigenvalues --- 0.31886 0.32373 0.33735 0.35919 0.41912 Eigenvalues --- 0.48597 0.50803 0.57485 Eigenvectors required to have negative eigenvalues: R4 R12 D87 R13 D81 1 -0.52501 -0.48954 -0.19361 -0.18562 -0.18263 D85 D96 R5 D83 R24 1 0.17272 0.17269 -0.16276 0.15842 0.15634 RFO step: Lambda0=1.687448856D-06 Lambda=-7.31989681D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066321 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 0.00002 0.00000 -0.00001 -0.00001 2.05833 R2 2.62389 0.00019 0.00000 -0.00029 -0.00029 2.62360 R3 2.85370 0.00005 0.00000 -0.00002 -0.00002 2.85367 R4 4.04433 -0.00017 0.00000 0.00354 0.00354 4.04787 R5 4.45762 -0.00004 0.00000 0.00112 0.00112 4.45873 R6 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 R7 2.66036 -0.00013 0.00000 0.00027 0.00027 2.66063 R8 2.05229 0.00000 0.00000 -0.00002 -0.00002 2.05227 R9 2.62375 0.00020 0.00000 -0.00015 -0.00015 2.62360 R10 2.05828 0.00002 0.00000 0.00005 0.00005 2.05833 R11 2.85361 0.00005 0.00000 0.00006 0.00006 2.85368 R12 4.04654 -0.00015 0.00000 0.00128 0.00128 4.04782 R13 4.45698 -0.00004 0.00000 0.00174 0.00174 4.45872 R14 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R15 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R16 2.91502 0.00003 0.00000 -0.00001 -0.00001 2.91502 R17 4.39881 0.00002 0.00000 0.00272 0.00272 4.40153 R18 2.08940 0.00000 0.00000 0.00005 0.00005 2.08945 R19 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R20 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 R21 2.07464 0.00000 0.00000 0.00001 0.00001 2.07465 R22 2.74580 0.00003 0.00000 0.00009 0.00009 2.74590 R23 2.74592 0.00003 0.00000 -0.00003 -0.00003 2.74589 R24 2.64459 0.00020 0.00000 -0.00019 -0.00019 2.64440 R25 2.02803 0.00005 0.00000 0.00009 0.00009 2.02812 R26 2.66714 0.00004 0.00000 0.00013 0.00013 2.66726 R27 2.02816 0.00004 0.00000 -0.00004 -0.00004 2.02812 R28 2.66743 0.00002 0.00000 -0.00017 -0.00017 2.66726 A1 2.09649 0.00000 0.00000 0.00007 0.00007 2.09655 A2 2.01607 0.00001 0.00000 -0.00004 -0.00004 2.01603 A3 1.71166 0.00001 0.00000 0.00061 0.00061 1.71227 A4 1.38932 0.00001 0.00000 0.00064 0.00064 1.38996 A5 2.09405 -0.00001 0.00000 0.00044 0.00044 2.09450 A6 1.70328 -0.00001 0.00000 -0.00101 -0.00101 1.70227 A7 2.16576 0.00001 0.00000 -0.00118 -0.00118 2.16459 A8 1.66300 0.00002 0.00000 -0.00071 -0.00071 1.66229 A9 1.49405 0.00000 0.00000 -0.00057 -0.00057 1.49348 A10 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A11 2.05996 0.00001 0.00000 0.00029 0.00029 2.06025 A12 2.09709 0.00000 0.00000 -0.00013 -0.00013 2.09696 A13 2.09701 0.00000 0.00000 -0.00004 -0.00004 2.09696 A14 2.06010 0.00000 0.00000 0.00014 0.00014 2.06024 A15 2.10986 0.00000 0.00000 0.00005 0.00005 2.10991 A16 2.09652 0.00000 0.00000 0.00004 0.00004 2.09655 A17 2.09450 -0.00001 0.00000 -0.00001 -0.00001 2.09449 A18 1.70285 -0.00001 0.00000 -0.00057 -0.00057 1.70228 A19 2.16531 0.00001 0.00000 -0.00071 -0.00071 2.16460 A20 2.01608 0.00000 0.00000 -0.00006 -0.00006 2.01603 A21 1.71187 0.00001 0.00000 0.00040 0.00040 1.71227 A22 1.38936 0.00001 0.00000 0.00060 0.00060 1.38996 A23 1.66203 0.00002 0.00000 0.00027 0.00027 1.66230 A24 1.49328 0.00000 0.00000 0.00020 0.00020 1.49349 A25 1.93898 -0.00001 0.00000 -0.00004 -0.00004 1.93894 A26 1.87880 0.00001 0.00000 -0.00006 -0.00006 1.87874 A27 1.96872 -0.00001 0.00000 0.00017 0.00017 1.96889 A28 1.83862 0.00000 0.00000 -0.00007 -0.00007 1.83855 A29 1.92718 0.00000 0.00000 -0.00005 -0.00005 1.92713 A30 1.90601 0.00000 0.00000 0.00004 0.00004 1.90605 A31 1.69749 -0.00001 0.00000 -0.00028 -0.00028 1.69721 A32 1.96866 0.00001 0.00000 0.00023 0.00023 1.96889 A33 1.93911 -0.00001 0.00000 -0.00016 -0.00016 1.93894 A34 1.87867 0.00001 0.00000 0.00006 0.00006 1.87874 A35 1.92728 0.00000 0.00000 -0.00015 -0.00015 1.92713 A36 1.90598 -0.00001 0.00000 0.00007 0.00007 1.90605 A37 1.83862 0.00000 0.00000 -0.00006 -0.00007 1.83855 A38 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A39 1.88614 -0.00002 0.00000 -0.00002 -0.00002 1.88611 A40 1.88610 -0.00002 0.00000 0.00001 0.00001 1.88611 A41 1.89745 0.00000 0.00000 -0.00004 -0.00004 1.89741 A42 1.89737 0.00000 0.00000 0.00004 0.00004 1.89741 A43 1.85873 0.00004 0.00000 0.00000 0.00000 1.85873 A44 1.88237 -0.00001 0.00000 0.00018 0.00018 1.88255 A45 1.77882 0.00002 0.00000 0.00005 0.00005 1.77887 A46 2.29985 -0.00004 0.00000 -0.00032 -0.00032 2.29953 A47 1.90624 -0.00002 0.00000 -0.00004 -0.00004 1.90620 A48 1.94726 0.00003 0.00000 0.00007 0.00007 1.94732 A49 1.88278 0.00000 0.00000 -0.00024 -0.00024 1.88254 A50 1.77876 0.00002 0.00000 0.00010 0.00010 1.77886 A51 2.29930 -0.00004 0.00000 0.00024 0.00023 2.29954 A52 1.90606 -0.00002 0.00000 0.00014 0.00014 1.90620 A53 1.94697 0.00003 0.00000 0.00036 0.00036 1.94733 A54 0.96233 0.00001 0.00000 -0.00052 -0.00052 0.96181 A55 1.77886 -0.00002 0.00000 0.00001 0.00001 1.77887 A56 1.86985 0.00000 0.00000 -0.00007 -0.00007 1.86977 A57 1.86986 0.00000 0.00000 -0.00008 -0.00008 1.86977 D1 -0.00102 0.00000 0.00000 0.00060 0.00060 -0.00042 D2 -2.95036 -0.00001 0.00000 -0.00026 -0.00026 -2.95062 D3 -2.71398 0.00002 0.00000 -0.00064 -0.00064 -2.71462 D4 0.61987 0.00000 0.00000 -0.00150 -0.00150 0.61837 D5 1.81324 0.00001 0.00000 0.00071 0.00071 1.81394 D6 -1.13610 -0.00001 0.00000 -0.00016 -0.00016 -1.13625 D7 1.71092 0.00002 0.00000 0.00074 0.00074 1.71166 D8 -1.23842 0.00000 0.00000 -0.00012 -0.00012 -1.23854 D9 2.96041 0.00002 0.00000 0.00128 0.00128 2.96168 D10 0.78559 0.00002 0.00000 0.00143 0.00143 0.78702 D11 -1.21905 0.00002 0.00000 0.00156 0.00156 -1.21750 D12 -0.59090 0.00000 0.00000 0.00248 0.00248 -0.58842 D13 -2.76572 0.00000 0.00000 0.00263 0.00263 -2.76309 D14 1.51282 0.00000 0.00000 0.00276 0.00276 1.51558 D15 1.18788 0.00000 0.00000 0.00096 0.00096 1.18884 D16 -0.98693 0.00000 0.00000 0.00111 0.00111 -0.98582 D17 -2.99158 0.00000 0.00000 0.00124 0.00124 -2.99034 D18 1.62917 0.00001 0.00000 0.00084 0.00084 1.63001 D19 -0.54565 0.00001 0.00000 0.00099 0.00099 -0.54466 D20 -2.55029 0.00001 0.00000 0.00112 0.00112 -2.54918 D21 3.12857 0.00000 0.00000 0.00037 0.00037 3.12894 D22 1.12282 0.00001 0.00000 0.00025 0.00025 1.12307 D23 0.99893 0.00000 0.00000 0.00040 0.00040 0.99933 D24 -1.00682 0.00002 0.00000 0.00029 0.00029 -1.00654 D25 -1.11707 0.00001 0.00000 0.00029 0.00029 -1.11678 D26 -3.12283 0.00003 0.00000 0.00017 0.00017 -3.12265 D27 2.95098 0.00002 0.00000 0.00070 0.00070 2.95168 D28 0.00015 0.00000 0.00000 -0.00014 -0.00014 0.00001 D29 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D30 -2.95065 -0.00002 0.00000 -0.00101 -0.00101 -2.95167 D31 2.94972 0.00002 0.00000 0.00091 0.00091 2.95063 D32 -0.61919 -0.00001 0.00000 0.00081 0.00081 -0.61838 D33 1.13548 0.00001 0.00000 0.00078 0.00078 1.13626 D34 1.23801 0.00000 0.00000 0.00054 0.00054 1.23855 D35 0.00037 0.00000 0.00000 0.00007 0.00007 0.00043 D36 2.71464 -0.00002 0.00000 -0.00002 -0.00002 2.71461 D37 -1.81388 -0.00001 0.00000 -0.00006 -0.00006 -1.81394 D38 -1.71135 -0.00002 0.00000 -0.00030 -0.00030 -1.71165 D39 2.76279 0.00000 0.00000 0.00030 0.00030 2.76309 D40 -1.51573 0.00001 0.00000 0.00016 0.00016 -1.51558 D41 0.58816 0.00000 0.00000 0.00027 0.00027 0.58843 D42 -0.78727 -0.00002 0.00000 0.00023 0.00024 -0.78704 D43 1.21739 -0.00002 0.00000 0.00009 0.00009 1.21748 D44 -2.96190 -0.00002 0.00000 0.00020 0.00020 -2.96170 D45 0.98500 0.00001 0.00000 0.00081 0.00081 0.98581 D46 2.98966 0.00001 0.00000 0.00067 0.00067 2.99033 D47 -1.18963 0.00001 0.00000 0.00078 0.00078 -1.18885 D48 0.54363 -0.00001 0.00000 0.00102 0.00102 0.54464 D49 2.54829 0.00000 0.00000 0.00087 0.00087 2.54916 D50 -1.63101 0.00000 0.00000 0.00099 0.00099 -1.63002 D51 -0.99945 0.00000 0.00000 0.00011 0.00011 -0.99933 D52 1.00638 -0.00002 0.00000 0.00016 0.00016 1.00654 D53 -3.12906 0.00000 0.00000 0.00012 0.00012 -3.12894 D54 -1.12324 -0.00001 0.00000 0.00016 0.00016 -1.12307 D55 1.11673 -0.00001 0.00000 0.00005 0.00005 1.11678 D56 3.12256 -0.00002 0.00000 0.00010 0.00010 3.12265 D57 -2.43986 0.00001 0.00000 -0.00031 -0.00031 -2.44017 D58 1.75832 0.00000 0.00000 -0.00064 -0.00064 1.75768 D59 -0.28313 0.00001 0.00000 -0.00042 -0.00042 -0.28355 D60 -0.55475 0.00002 0.00000 -0.00089 -0.00089 -0.55564 D61 -2.58428 0.00000 0.00000 -0.00076 -0.00076 -2.58503 D62 1.64316 0.00001 0.00000 -0.00074 -0.00074 1.64242 D63 0.00176 0.00000 0.00000 -0.00176 -0.00176 0.00000 D64 2.18303 -0.00001 0.00000 -0.00192 -0.00192 2.18111 D65 -2.08627 -0.00001 0.00000 -0.00204 -0.00204 -2.08831 D66 -2.17931 0.00001 0.00000 -0.00180 -0.00180 -2.18111 D67 0.00195 0.00000 0.00000 -0.00196 -0.00196 0.00000 D68 2.01584 0.00000 0.00000 -0.00208 -0.00207 2.01377 D69 2.09001 0.00001 0.00000 -0.00171 -0.00171 2.08830 D70 -2.01191 0.00000 0.00000 -0.00186 -0.00186 -2.01377 D71 0.00198 0.00000 0.00000 -0.00198 -0.00198 0.00000 D72 0.39354 0.00000 0.00000 0.00060 0.00060 0.39414 D73 -0.44178 0.00005 0.00000 0.00130 0.00130 -0.44048 D74 2.17536 0.00001 0.00000 0.00015 0.00015 2.17551 D75 -1.88907 0.00000 0.00000 0.00011 0.00011 -1.88896 D76 0.15252 0.00002 0.00000 0.00014 0.00014 0.15266 D77 -2.17515 -0.00001 0.00000 -0.00037 -0.00037 -2.17551 D78 1.88937 0.00000 0.00000 -0.00041 -0.00041 1.88896 D79 -0.15228 -0.00002 0.00000 -0.00038 -0.00038 -0.15266 D80 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D81 -1.80897 -0.00004 0.00000 0.00133 0.00133 -1.80764 D82 1.92031 0.00001 0.00000 -0.00029 -0.00029 1.92002 D83 1.80759 0.00004 0.00000 0.00008 0.00008 1.80766 D84 -0.00175 -0.00001 0.00000 0.00177 0.00177 0.00002 D85 -2.55565 0.00005 0.00000 0.00015 0.00015 -2.55550 D86 -1.91954 -0.00001 0.00000 -0.00048 -0.00048 -1.92002 D87 2.55431 -0.00005 0.00000 0.00121 0.00121 2.55552 D88 0.00041 0.00000 0.00000 -0.00041 -0.00041 -0.00001 D89 -1.22276 -0.00003 0.00000 -0.00127 -0.00127 -1.22403 D90 2.51459 0.00003 0.00000 -0.00067 -0.00067 2.51392 D91 -1.89219 0.00001 0.00000 0.00029 0.00029 -1.89190 D92 0.09602 0.00001 0.00000 0.00050 0.00050 0.09651 D93 2.77844 -0.00005 0.00000 -0.00008 -0.00008 2.77837 D94 1.89190 -0.00001 0.00000 0.00000 0.00000 1.89190 D95 -0.09666 -0.00001 0.00000 0.00016 0.00016 -0.09650 D96 -2.77730 0.00006 0.00000 -0.00108 -0.00108 -2.77838 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003593 0.001800 NO RMS Displacement 0.000663 0.001200 YES Predicted change in Energy= 4.777466D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198350 1.323779 0.025567 2 1 0 0.350285 0.250460 0.131912 3 6 0 0.595187 1.971929 -1.136299 4 1 0 1.059769 1.422964 -1.950074 5 6 0 0.597742 3.379863 -1.140967 6 1 0 1.064301 3.921731 -1.958360 7 6 0 0.203280 4.037138 0.016576 8 1 0 0.359101 5.110583 0.115796 9 6 0 -0.892232 3.456572 0.878665 10 1 0 -0.833750 3.845603 1.912004 11 1 0 -1.863303 3.822645 0.481207 12 6 0 -0.895033 1.914022 0.883777 13 1 0 -0.837952 1.531639 1.919672 14 1 0 -1.867434 1.548852 0.488744 15 6 0 3.595492 2.674242 -0.000306 16 6 0 1.809354 3.381386 1.273054 17 6 0 1.806823 1.982040 1.277701 18 1 0 4.639497 2.673470 0.337032 19 1 0 1.479937 4.099096 1.999835 20 1 0 1.474807 1.270362 2.009215 21 1 0 3.434182 2.670929 -1.086243 22 8 0 2.935980 1.513074 0.572522 23 8 0 2.940199 3.841567 0.564794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089223 0.000000 3 C 1.388349 2.152160 0.000000 4 H 2.157555 2.492550 1.086015 0.000000 5 C 2.397457 3.387422 1.407945 2.167390 0.000000 6 H 3.381596 4.284541 2.167390 2.498784 1.086015 7 C 2.713379 3.791286 2.397458 3.381596 1.388350 8 H 3.791289 4.860158 3.387423 4.284541 2.152160 9 C 2.542823 3.518614 2.911471 3.993449 2.510940 10 H 3.314132 4.182788 3.852878 4.936622 3.403926 11 H 3.271445 4.216928 3.476443 4.495993 2.980646 12 C 1.510099 2.209877 2.510940 3.477515 2.911471 13 H 2.169046 2.499882 3.403925 4.311392 3.852878 14 H 2.129002 2.594499 2.980647 3.812112 3.476442 15 C 3.655817 4.052601 3.284137 3.434702 3.284131 16 C 2.895739 3.637827 3.043970 3.845237 2.701019 17 C 2.142039 2.536278 2.701029 3.359938 3.043968 18 H 4.652147 4.930558 4.361114 4.428213 4.361108 19 H 3.639037 4.424619 3.891396 4.789573 3.340689 20 H 2.359461 2.414336 3.340687 3.983907 3.891386 21 H 3.677166 4.105241 2.924210 2.818059 2.924205 22 O 2.798144 2.911040 2.934268 3.145119 3.447942 23 O 3.761351 4.448718 3.447948 3.963612 2.934262 6 7 8 9 10 6 H 0.000000 7 C 2.157556 0.000000 8 H 2.492549 1.089224 0.000000 9 C 3.477514 1.510100 2.209877 0.000000 10 H 4.311393 2.169047 2.499886 1.105692 0.000000 11 H 3.812109 2.129003 2.594492 1.111289 1.762863 12 C 3.993448 2.542824 3.518615 1.542561 2.189066 13 H 4.936622 3.314132 4.182792 2.189066 2.313980 14 H 4.495991 3.271447 4.216927 2.177717 2.892963 15 C 3.434695 3.655800 4.052588 4.639428 4.964594 16 C 3.359927 2.142014 2.536258 2.731256 2.758578 17 C 3.845235 2.895724 3.637816 3.101350 3.293605 18 H 4.428206 4.652130 4.930544 5.613078 5.814711 19 H 3.983908 2.359452 2.414329 2.701304 2.329189 20 H 4.789564 3.639017 4.424605 3.414751 3.459876 21 H 2.818055 3.677155 4.105232 4.816218 5.346455 22 O 3.963606 3.761333 4.448705 4.304197 4.630957 23 O 3.145112 2.798127 2.911025 3.864487 4.007203 11 12 13 14 15 11 H 0.000000 12 C 2.177717 0.000000 13 H 2.892963 1.105692 0.000000 14 H 2.273809 1.111289 1.762863 0.000000 15 C 5.599029 4.639435 4.964603 5.599038 0.000000 16 C 3.782875 3.101355 3.293616 4.182355 2.304731 17 C 4.182351 2.731269 2.758591 3.782892 2.304730 18 H 6.605135 5.613085 5.814721 6.605145 1.097153 19 H 3.682379 3.414765 3.459895 4.471245 3.241350 20 H 4.471234 2.701305 2.329192 3.682385 3.241352 21 H 5.643288 4.816222 5.346461 5.643295 1.097857 22 O 5.326873 3.864493 4.007209 4.804277 1.453065 23 O 4.804266 4.304205 4.630970 5.326880 1.453064 16 17 18 19 20 16 C 0.000000 17 C 1.399356 0.000000 18 H 3.063820 3.063817 0.000000 19 H 1.073236 2.260589 3.844496 0.000000 20 H 2.260592 1.073235 3.844500 2.828754 0.000000 21 H 2.951456 2.951457 1.865074 3.922068 3.922066 22 O 2.291423 1.411453 2.074595 3.293144 2.063498 23 O 1.411456 2.291422 2.074595 2.063499 3.293147 21 22 23 21 H 0.000000 22 O 2.083347 0.000000 23 O 2.083347 2.328509 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 0.990590 -1.356692 0.290985 2 1 0 0.836239 -2.430080 0.188908 3 6 0 0.600315 -0.703983 1.452523 4 1 0 0.138532 -1.249410 2.270260 5 6 0 0.600306 0.703962 1.452531 6 1 0 0.138520 1.249374 2.270276 7 6 0 0.990568 1.356688 0.290997 8 1 0 0.836212 2.430078 0.188939 9 6 0 2.081022 0.771291 -0.574232 10 1 0 2.018441 1.157004 -1.608574 11 1 0 3.054583 1.136920 -0.182498 12 6 0 2.081034 -0.771270 -0.574239 13 1 0 2.018458 -1.156976 -1.608584 14 1 0 3.054601 -1.136888 -0.182509 15 6 0 -2.403968 -0.000009 0.328130 16 6 0 -0.622496 0.699686 -0.955838 17 6 0 -0.622496 -0.699670 -0.955853 18 1 0 -3.449528 -0.000009 -0.004359 19 1 0 -0.295171 1.414390 -1.686516 20 1 0 -0.295156 -1.414364 -1.686534 21 1 0 -2.237625 -0.000019 1.413312 22 8 0 -1.749206 -1.164257 -0.243894 23 8 0 -1.749213 1.164253 -0.243873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533453 1.0814421 0.9942969 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1420609941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000153 -0.000041 -0.000078 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615377664758E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.09D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.23D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.84D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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 0.000000592 -0.000000165 0.000001140 2 1 -0.000000213 -0.000000157 -0.000000170 3 6 0.000000392 0.000000763 -0.000000528 4 1 -0.000000109 -0.000000001 -0.000000062 5 6 0.000000246 -0.000000691 -0.000000363 6 1 -0.000000082 0.000000004 -0.000000045 7 6 0.000000301 0.000000164 0.000000706 8 1 -0.000000040 0.000000039 -0.000000082 9 6 -0.000000279 -0.000000040 -0.000000017 10 1 -0.000000010 -0.000000013 0.000000002 11 1 -0.000000027 -0.000000010 0.000000013 12 6 -0.000000172 0.000000033 0.000000042 13 1 0.000000029 0.000000016 -0.000000015 14 1 -0.000000026 0.000000033 0.000000028 15 6 0.000000022 -0.000000027 0.000000013 16 6 -0.000000363 0.000001049 -0.000000337 17 6 -0.000000747 -0.000001007 -0.000000752 18 1 -0.000000001 -0.000000004 -0.000000007 19 1 0.000000100 0.000000011 0.000000149 20 1 0.000000006 -0.000000007 0.000000254 21 1 -0.000000002 0.000000002 -0.000000003 22 8 0.000000297 0.000000001 -0.000000034 23 8 0.000000085 0.000000006 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001140 RMS 0.000000339 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000751 RMS 0.000000117 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 --- -0.08306 0.00089 0.00187 0.00316 0.00491 Eigenvalues --- 0.00729 0.00934 0.00962 0.01165 0.01357 Eigenvalues --- 0.01614 0.01669 0.01840 0.01919 0.02234 Eigenvalues --- 0.02451 0.02663 0.02709 0.02980 0.03100 Eigenvalues --- 0.03493 0.04362 0.04844 0.04963 0.05101 Eigenvalues --- 0.05180 0.05633 0.05701 0.06460 0.06728 Eigenvalues --- 0.07133 0.07468 0.08532 0.08930 0.09794 Eigenvalues --- 0.10226 0.10383 0.10814 0.12703 0.18944 Eigenvalues --- 0.21059 0.21955 0.22516 0.23478 0.23880 Eigenvalues --- 0.24785 0.25146 0.25176 0.26386 0.26528 Eigenvalues --- 0.26808 0.27564 0.28173 0.29423 0.30625 Eigenvalues --- 0.31881 0.32375 0.33749 0.35918 0.41911 Eigenvalues --- 0.48626 0.50811 0.57490 Eigenvectors required to have negative eigenvalues: R4 R12 D87 R13 D81 1 -0.52476 -0.48994 -0.19376 -0.18581 -0.18278 D85 D96 R5 D83 R24 1 0.17286 0.17256 -0.16269 0.15865 0.15574 RFO step: Lambda0=1.223757207D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R2 2.62360 0.00000 0.00000 0.00000 0.00000 2.62360 R3 2.85367 0.00000 0.00000 0.00000 0.00000 2.85367 R4 4.04787 0.00000 0.00000 -0.00002 -0.00002 4.04785 R5 4.45873 0.00000 0.00000 -0.00001 -0.00001 4.45873 R6 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R7 2.66063 0.00000 0.00000 0.00000 0.00000 2.66063 R8 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R9 2.62360 0.00000 0.00000 0.00000 0.00000 2.62360 R10 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R11 2.85368 0.00000 0.00000 0.00000 0.00000 2.85367 R12 4.04782 0.00000 0.00000 0.00003 0.00003 4.04785 R13 4.45872 0.00000 0.00000 0.00001 0.00001 4.45873 R14 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R15 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R16 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R17 4.40153 0.00000 0.00000 0.00000 0.00000 4.40153 R18 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R19 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R20 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R21 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R22 2.74590 0.00000 0.00000 0.00000 0.00000 2.74589 R23 2.74589 0.00000 0.00000 0.00000 0.00000 2.74589 R24 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R25 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R26 2.66726 0.00000 0.00000 0.00000 0.00000 2.66726 R27 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R28 2.66726 0.00000 0.00000 0.00000 0.00000 2.66726 A1 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A2 2.01603 0.00000 0.00000 0.00000 0.00000 2.01603 A3 1.71227 0.00000 0.00000 0.00000 0.00000 1.71228 A4 1.38996 0.00000 0.00000 0.00000 0.00000 1.38996 A5 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A6 1.70227 0.00000 0.00000 0.00000 0.00000 1.70227 A7 2.16459 0.00000 0.00000 0.00000 0.00000 2.16459 A8 1.66229 0.00000 0.00000 0.00000 0.00000 1.66230 A9 1.49348 0.00000 0.00000 0.00000 0.00000 1.49348 A10 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A11 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A12 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A13 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A14 2.06024 0.00000 0.00000 0.00000 0.00000 2.06025 A15 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A16 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A17 2.09449 0.00000 0.00000 0.00000 0.00000 2.09450 A18 1.70228 0.00000 0.00000 -0.00001 -0.00001 1.70227 A19 2.16460 0.00000 0.00000 -0.00001 -0.00001 2.16459 A20 2.01603 0.00000 0.00000 0.00000 0.00000 2.01603 A21 1.71227 0.00000 0.00000 0.00000 0.00000 1.71228 A22 1.38996 0.00000 0.00000 0.00000 0.00000 1.38996 A23 1.66230 0.00000 0.00000 0.00000 0.00000 1.66230 A24 1.49349 0.00000 0.00000 0.00000 0.00000 1.49348 A25 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A26 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A27 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A28 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A29 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A30 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A31 1.69721 0.00000 0.00000 0.00000 0.00000 1.69721 A32 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A33 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A34 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A35 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A36 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A37 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A38 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A39 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A40 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A41 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A42 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A43 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A44 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A45 1.77887 0.00000 0.00000 0.00000 0.00000 1.77887 A46 2.29953 0.00000 0.00000 0.00000 0.00000 2.29954 A47 1.90620 0.00000 0.00000 0.00000 0.00000 1.90620 A48 1.94732 0.00000 0.00000 0.00000 0.00000 1.94733 A49 1.88254 0.00000 0.00000 0.00000 0.00000 1.88255 A50 1.77886 0.00000 0.00000 0.00000 0.00000 1.77887 A51 2.29954 0.00000 0.00000 0.00000 0.00000 2.29954 A52 1.90620 0.00000 0.00000 0.00000 0.00000 1.90620 A53 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A54 0.96181 0.00000 0.00000 0.00000 0.00000 0.96181 A55 1.77887 0.00000 0.00000 0.00001 0.00001 1.77888 A56 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A57 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 D1 -0.00042 0.00000 0.00000 -0.00001 -0.00001 -0.00043 D2 -2.95062 0.00000 0.00000 -0.00001 -0.00001 -2.95063 D3 -2.71462 0.00000 0.00000 0.00000 0.00000 -2.71462 D4 0.61837 0.00000 0.00000 0.00000 0.00000 0.61837 D5 1.81394 0.00000 0.00000 0.00000 0.00000 1.81394 D6 -1.13625 0.00000 0.00000 0.00000 0.00000 -1.13626 D7 1.71166 0.00000 0.00000 0.00000 0.00000 1.71166 D8 -1.23854 0.00000 0.00000 0.00000 0.00000 -1.23855 D9 2.96168 0.00000 0.00000 0.00001 0.00001 2.96170 D10 0.78702 0.00000 0.00000 0.00001 0.00001 0.78703 D11 -1.21750 0.00000 0.00000 0.00001 0.00001 -1.21749 D12 -0.58842 0.00000 0.00000 0.00000 0.00000 -0.58842 D13 -2.76309 0.00000 0.00000 0.00000 0.00000 -2.76308 D14 1.51558 0.00000 0.00000 0.00000 0.00000 1.51558 D15 1.18884 0.00000 0.00000 0.00001 0.00001 1.18885 D16 -0.98582 0.00000 0.00000 0.00001 0.00001 -0.98582 D17 -2.99034 0.00000 0.00000 0.00001 0.00001 -2.99033 D18 1.63001 0.00000 0.00000 0.00001 0.00001 1.63001 D19 -0.54466 0.00000 0.00000 0.00001 0.00001 -0.54465 D20 -2.54918 0.00000 0.00000 0.00001 0.00001 -2.54917 D21 3.12894 0.00000 0.00000 0.00000 0.00000 3.12894 D22 1.12307 0.00000 0.00000 0.00000 0.00000 1.12307 D23 0.99933 0.00000 0.00000 0.00000 0.00000 0.99933 D24 -1.00654 0.00000 0.00000 0.00000 0.00000 -1.00654 D25 -1.11678 0.00000 0.00000 0.00000 0.00000 -1.11678 D26 -3.12265 0.00000 0.00000 0.00000 0.00000 -3.12265 D27 2.95168 0.00000 0.00000 0.00000 0.00000 2.95167 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.95167 0.00000 0.00000 -0.00001 -0.00001 -2.95167 D31 2.95063 0.00000 0.00000 0.00000 0.00000 2.95063 D32 -0.61838 0.00000 0.00000 0.00001 0.00001 -0.61837 D33 1.13626 0.00000 0.00000 0.00000 0.00000 1.13626 D34 1.23855 0.00000 0.00000 0.00000 0.00000 1.23855 D35 0.00043 0.00000 0.00000 -0.00001 -0.00001 0.00043 D36 2.71461 0.00000 0.00000 0.00000 0.00000 2.71462 D37 -1.81394 0.00000 0.00000 0.00000 0.00000 -1.81394 D38 -1.71165 0.00000 0.00000 -0.00001 -0.00001 -1.71166 D39 2.76309 0.00000 0.00000 -0.00001 -0.00001 2.76308 D40 -1.51558 0.00000 0.00000 -0.00001 -0.00001 -1.51558 D41 0.58843 0.00000 0.00000 -0.00001 -0.00001 0.58842 D42 -0.78704 0.00000 0.00000 0.00001 0.00001 -0.78703 D43 1.21748 0.00000 0.00000 0.00000 0.00000 1.21749 D44 -2.96170 0.00000 0.00000 0.00001 0.00001 -2.96169 D45 0.98581 0.00000 0.00000 0.00001 0.00001 0.98582 D46 2.99033 0.00000 0.00000 0.00000 0.00000 2.99033 D47 -1.18885 0.00000 0.00000 0.00001 0.00001 -1.18885 D48 0.54464 0.00000 0.00000 0.00001 0.00001 0.54465 D49 2.54916 0.00000 0.00000 0.00001 0.00001 2.54917 D50 -1.63002 0.00000 0.00000 0.00001 0.00001 -1.63001 D51 -0.99933 0.00000 0.00000 0.00000 0.00000 -0.99933 D52 1.00654 0.00000 0.00000 0.00000 0.00000 1.00654 D53 -3.12894 0.00000 0.00000 0.00000 0.00000 -3.12894 D54 -1.12307 0.00000 0.00000 0.00000 0.00000 -1.12307 D55 1.11678 0.00000 0.00000 0.00000 0.00000 1.11678 D56 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D57 -2.44017 0.00000 0.00000 0.00000 0.00000 -2.44017 D58 1.75768 0.00000 0.00000 0.00000 0.00000 1.75768 D59 -0.28355 0.00000 0.00000 0.00000 0.00000 -0.28356 D60 -0.55564 0.00000 0.00000 -0.00001 -0.00001 -0.55565 D61 -2.58503 0.00000 0.00000 -0.00001 -0.00001 -2.58504 D62 1.64242 0.00000 0.00000 -0.00001 -0.00001 1.64241 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 2.18111 0.00000 0.00000 0.00000 0.00000 2.18111 D65 -2.08831 0.00000 0.00000 0.00000 0.00000 -2.08831 D66 -2.18111 0.00000 0.00000 0.00000 0.00000 -2.18111 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 2.01377 0.00000 0.00000 0.00000 0.00000 2.01377 D69 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 D70 -2.01377 0.00000 0.00000 0.00000 0.00000 -2.01377 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 0.39414 0.00000 0.00000 0.00000 0.00000 0.39415 D73 -0.44048 0.00000 0.00000 0.00000 0.00000 -0.44048 D74 2.17551 0.00000 0.00000 0.00000 0.00000 2.17551 D75 -1.88896 0.00000 0.00000 0.00000 0.00000 -1.88896 D76 0.15266 0.00000 0.00000 0.00000 0.00000 0.15266 D77 -2.17551 0.00000 0.00000 0.00000 0.00000 -2.17551 D78 1.88896 0.00000 0.00000 0.00000 0.00000 1.88896 D79 -0.15266 0.00000 0.00000 0.00000 0.00000 -0.15266 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -1.80764 0.00000 0.00000 -0.00001 -0.00001 -1.80765 D82 1.92002 0.00000 0.00000 0.00000 0.00000 1.92002 D83 1.80766 0.00000 0.00000 -0.00002 -0.00002 1.80765 D84 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D85 -2.55550 0.00000 0.00000 -0.00001 -0.00001 -2.55551 D86 -1.92002 0.00000 0.00000 0.00000 0.00000 -1.92002 D87 2.55552 0.00000 0.00000 -0.00001 -0.00001 2.55551 D88 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D89 -1.22403 0.00000 0.00000 0.00001 0.00001 -1.22402 D90 2.51392 0.00000 0.00000 0.00000 0.00000 2.51392 D91 -1.89190 0.00000 0.00000 0.00000 0.00000 -1.89190 D92 0.09651 0.00000 0.00000 0.00000 0.00000 0.09651 D93 2.77837 0.00000 0.00000 0.00001 0.00001 2.77837 D94 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 D95 -0.09650 0.00000 0.00000 -0.00001 -0.00001 -0.09651 D96 -2.77838 0.00000 0.00000 0.00001 0.00001 -2.77837 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-3.044939D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5101 -DE/DX = 0.0 ! ! R4 R(1,17) 2.142 -DE/DX = 0.0 ! ! R5 R(1,20) 2.3595 -DE/DX = 0.0 ! ! R6 R(3,4) 1.086 -DE/DX = 0.0 ! ! R7 R(3,5) 1.4079 -DE/DX = 0.0 ! ! R8 R(5,6) 1.086 -DE/DX = 0.0 ! ! R9 R(5,7) 1.3884 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0892 -DE/DX = 0.0 ! ! R11 R(7,9) 1.5101 -DE/DX = 0.0 ! ! R12 R(7,16) 2.142 -DE/DX = 0.0 ! ! R13 R(7,19) 2.3595 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1057 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1113 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5426 -DE/DX = 0.0 ! ! R17 R(10,19) 2.3292 -DE/DX = 0.0 ! ! R18 R(12,13) 1.1057 -DE/DX = 0.0 ! ! R19 R(12,14) 1.1113 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0972 -DE/DX = 0.0 ! ! R21 R(15,21) 1.0979 -DE/DX = 0.0 ! ! R22 R(15,22) 1.4531 -DE/DX = 0.0 ! ! R23 R(15,23) 1.4531 -DE/DX = 0.0 ! ! R24 R(16,17) 1.3994 -DE/DX = 0.0 ! ! R25 R(16,19) 1.0732 -DE/DX = 0.0 ! ! R26 R(16,23) 1.4115 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0732 -DE/DX = 0.0 ! ! R28 R(17,22) 1.4115 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1237 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.5099 -DE/DX = 0.0 ! ! A3 A(2,1,17) 98.1059 -DE/DX = 0.0 ! ! A4 A(2,1,20) 79.6387 -DE/DX = 0.0 ! ! A5 A(3,1,12) 120.0058 -DE/DX = 0.0 ! ! A6 A(3,1,17) 97.5328 -DE/DX = 0.0 ! ! A7 A(3,1,20) 124.0218 -DE/DX = 0.0 ! ! A8 A(12,1,17) 95.2424 -DE/DX = 0.0 ! ! A9 A(12,1,20) 85.5702 -DE/DX = 0.0 ! ! A10 A(1,3,4) 120.8889 -DE/DX = 0.0 ! ! A11 A(1,3,5) 118.0434 -DE/DX = 0.0 ! ! A12 A(4,3,5) 120.147 -DE/DX = 0.0 ! ! A13 A(3,5,6) 120.1471 -DE/DX = 0.0 ! ! A14 A(3,5,7) 118.0433 -DE/DX = 0.0 ! ! A15 A(6,5,7) 120.8889 -DE/DX = 0.0 ! ! A16 A(5,7,8) 120.1236 -DE/DX = 0.0 ! ! A17 A(5,7,9) 120.0056 -DE/DX = 0.0 ! ! A18 A(5,7,16) 97.5333 -DE/DX = 0.0 ! ! A19 A(5,7,19) 124.0225 -DE/DX = 0.0 ! ! A20 A(8,7,9) 115.5098 -DE/DX = 0.0 ! ! A21 A(8,7,16) 98.1061 -DE/DX = 0.0 ! ! A22 A(8,7,19) 79.6388 -DE/DX = 0.0 ! ! A23 A(9,7,16) 95.2427 -DE/DX = 0.0 ! ! A24 A(9,7,19) 85.5704 -DE/DX = 0.0 ! ! A25 A(7,9,10) 111.0932 -DE/DX = 0.0 ! ! A26 A(7,9,11) 107.6438 -DE/DX = 0.0 ! ! A27 A(7,9,12) 112.8091 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.3412 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.4164 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.2086 -DE/DX = 0.0 ! ! A31 A(9,10,19) 97.2428 -DE/DX = 0.0 ! ! A32 A(1,12,9) 112.8091 -DE/DX = 0.0 ! ! A33 A(1,12,13) 111.0933 -DE/DX = 0.0 ! ! A34 A(1,12,14) 107.6438 -DE/DX = 0.0 ! ! A35 A(9,12,13) 110.4164 -DE/DX = 0.0 ! ! A36 A(9,12,14) 109.2086 -DE/DX = 0.0 ! ! A37 A(13,12,14) 105.3412 -DE/DX = 0.0 ! ! A38 A(18,15,21) 116.3555 -DE/DX = 0.0 ! ! A39 A(18,15,22) 108.0664 -DE/DX = 0.0 ! ! A40 A(18,15,23) 108.0664 -DE/DX = 0.0 ! ! A41 A(21,15,22) 108.7137 -DE/DX = 0.0 ! ! A42 A(21,15,23) 108.7138 -DE/DX = 0.0 ! ! A43 A(22,15,23) 106.4975 -DE/DX = 0.0 ! ! A44 A(7,16,17) 107.8622 -DE/DX = 0.0 ! ! A45 A(7,16,23) 101.9216 -DE/DX = 0.0 ! ! A46 A(17,16,19) 131.7534 -DE/DX = 0.0 ! ! A47 A(17,16,23) 109.217 -DE/DX = 0.0 ! ! A48 A(19,16,23) 111.5735 -DE/DX = 0.0 ! ! A49 A(1,17,16) 107.8617 -DE/DX = 0.0 ! ! A50 A(1,17,22) 101.9214 -DE/DX = 0.0 ! ! A51 A(16,17,20) 131.7539 -DE/DX = 0.0 ! ! A52 A(16,17,22) 109.2171 -DE/DX = 0.0 ! ! A53 A(20,17,22) 111.5737 -DE/DX = 0.0 ! ! A54 A(7,19,10) 55.1077 -DE/DX = 0.0 ! ! A55 A(10,19,16) 101.9219 -DE/DX = 0.0 ! ! A56 A(15,22,17) 107.1302 -DE/DX = 0.0 ! ! A57 A(15,23,16) 107.1302 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.024 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.0579 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -155.5362 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 35.4298 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 103.9314 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -65.1026 -DE/DX = 0.0 ! ! D7 D(20,1,3,4) 98.0708 -DE/DX = 0.0 ! ! D8 D(20,1,3,5) -70.9632 -DE/DX = 0.0 ! ! D9 D(2,1,12,9) 169.692 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 45.0929 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -69.7575 -DE/DX = 0.0 ! ! D12 D(3,1,12,9) -33.7141 -DE/DX = 0.0 ! ! D13 D(3,1,12,13) -158.3132 -DE/DX = 0.0 ! ! D14 D(3,1,12,14) 86.8364 -DE/DX = 0.0 ! ! D15 D(17,1,12,9) 68.1156 -DE/DX = 0.0 ! ! D16 D(17,1,12,13) -56.4835 -DE/DX = 0.0 ! ! D17 D(17,1,12,14) -171.3339 -DE/DX = 0.0 ! ! D18 D(20,1,12,9) 93.3925 -DE/DX = 0.0 ! ! D19 D(20,1,12,13) -31.2066 -DE/DX = 0.0 ! ! D20 D(20,1,12,14) -146.057 -DE/DX = 0.0 ! ! D21 D(2,1,17,16) 179.2752 -DE/DX = 0.0 ! ! D22 D(2,1,17,22) 64.3474 -DE/DX = 0.0 ! ! D23 D(3,1,17,16) 57.2575 -DE/DX = 0.0 ! ! D24 D(3,1,17,22) -57.6702 -DE/DX = 0.0 ! ! D25 D(12,1,17,16) -63.987 -DE/DX = 0.0 ! ! D26 D(12,1,17,22) -178.9148 -DE/DX = 0.0 ! ! D27 D(1,3,5,6) 169.1186 -DE/DX = 0.0 ! ! D28 D(1,3,5,7) 0.0003 -DE/DX = 0.0 ! ! D29 D(4,3,5,6) 0.0002 -DE/DX = 0.0 ! ! D30 D(4,3,5,7) -169.118 -DE/DX = 0.0 ! ! D31 D(3,5,7,8) 169.0587 -DE/DX = 0.0 ! ! D32 D(3,5,7,9) -35.4303 -DE/DX = 0.0 ! ! D33 D(3,5,7,16) 65.1028 -DE/DX = 0.0 ! ! D34 D(3,5,7,19) 70.9635 -DE/DX = 0.0 ! ! D35 D(6,5,7,8) 0.0248 -DE/DX = 0.0 ! ! D36 D(6,5,7,9) 155.5358 -DE/DX = 0.0 ! ! D37 D(6,5,7,16) -103.931 -DE/DX = 0.0 ! ! D38 D(6,5,7,19) -98.0703 -DE/DX = 0.0 ! ! D39 D(5,7,9,10) 158.3134 -DE/DX = 0.0 ! ! D40 D(5,7,9,11) -86.8362 -DE/DX = 0.0 ! ! D41 D(5,7,9,12) 33.7143 -DE/DX = 0.0 ! ! D42 D(8,7,9,10) -45.0939 -DE/DX = 0.0 ! ! D43 D(8,7,9,11) 69.7566 -DE/DX = 0.0 ! ! D44 D(8,7,9,12) -169.6929 -DE/DX = 0.0 ! ! D45 D(16,7,9,10) 56.4828 -DE/DX = 0.0 ! ! D46 D(16,7,9,11) 171.3333 -DE/DX = 0.0 ! ! D47 D(16,7,9,12) -68.1162 -DE/DX = 0.0 ! ! D48 D(19,7,9,10) 31.2058 -DE/DX = 0.0 ! ! D49 D(19,7,9,11) 146.0563 -DE/DX = 0.0 ! ! D50 D(19,7,9,12) -93.3932 -DE/DX = 0.0 ! ! D51 D(5,7,16,17) -57.2576 -DE/DX = 0.0 ! ! D52 D(5,7,16,23) 57.6702 -DE/DX = 0.0 ! ! D53 D(8,7,16,17) -179.2752 -DE/DX = 0.0 ! ! D54 D(8,7,16,23) -64.3474 -DE/DX = 0.0 ! ! D55 D(9,7,16,17) 63.987 -DE/DX = 0.0 ! ! D56 D(9,7,16,23) 178.9148 -DE/DX = 0.0 ! ! D57 D(5,7,19,10) -139.8115 -DE/DX = 0.0 ! ! D58 D(8,7,19,10) 100.7078 -DE/DX = 0.0 ! ! D59 D(9,7,19,10) -16.2464 -DE/DX = 0.0 ! ! D60 D(7,9,10,19) -31.8358 -DE/DX = 0.0 ! ! D61 D(11,9,10,19) -148.1116 -DE/DX = 0.0 ! ! D62 D(12,9,10,19) 94.1038 -DE/DX = 0.0 ! ! D63 D(7,9,12,1) -0.0001 -DE/DX = 0.0 ! ! D64 D(7,9,12,13) 124.9683 -DE/DX = 0.0 ! ! D65 D(7,9,12,14) -119.6512 -DE/DX = 0.0 ! ! D66 D(10,9,12,1) -124.9684 -DE/DX = 0.0 ! ! D67 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D68 D(10,9,12,14) 115.3805 -DE/DX = 0.0 ! ! D69 D(11,9,12,1) 119.6511 -DE/DX = 0.0 ! ! D70 D(11,9,12,13) -115.3806 -DE/DX = 0.0 ! ! D71 D(11,9,12,14) -0.0001 -DE/DX = 0.0 ! ! D72 D(9,10,19,7) 22.5828 -DE/DX = 0.0 ! ! D73 D(9,10,19,16) -25.2377 -DE/DX = 0.0 ! ! D74 D(18,15,22,17) 124.6475 -DE/DX = 0.0 ! ! D75 D(21,15,22,17) -108.2296 -DE/DX = 0.0 ! ! D76 D(23,15,22,17) 8.7466 -DE/DX = 0.0 ! ! D77 D(18,15,23,16) -124.6477 -DE/DX = 0.0 ! ! D78 D(21,15,23,16) 108.2293 -DE/DX = 0.0 ! ! D79 D(22,15,23,16) -8.7468 -DE/DX = 0.0 ! ! D80 D(7,16,17,1) 0.0 -DE/DX = 0.0 ! ! D81 D(7,16,17,20) -103.5702 -DE/DX = 0.0 ! ! D82 D(7,16,17,22) 110.0089 -DE/DX = 0.0 ! ! D83 D(19,16,17,1) 103.5715 -DE/DX = 0.0 ! ! D84 D(19,16,17,20) 0.0013 -DE/DX = 0.0 ! ! D85 D(19,16,17,22) -146.4196 -DE/DX = 0.0 ! ! D86 D(23,16,17,1) -110.0092 -DE/DX = 0.0 ! ! D87 D(23,16,17,20) 146.4206 -DE/DX = 0.0 ! ! D88 D(23,16,17,22) -0.0004 -DE/DX = 0.0 ! ! D89 D(17,16,19,10) -70.1319 -DE/DX = 0.0 ! ! D90 D(23,16,19,10) 144.0372 -DE/DX = 0.0 ! ! D91 D(7,16,23,15) -108.3978 -DE/DX = 0.0 ! ! D92 D(17,16,23,15) 5.5297 -DE/DX = 0.0 ! ! D93 D(19,16,23,15) 159.1886 -DE/DX = 0.0 ! ! D94 D(1,17,22,15) 108.3978 -DE/DX = 0.0 ! ! D95 D(16,17,22,15) -5.5292 -DE/DX = 0.0 ! ! D96 D(20,17,22,15) -159.1895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198350 1.323779 0.025567 2 1 0 0.350285 0.250460 0.131912 3 6 0 0.595187 1.971929 -1.136299 4 1 0 1.059769 1.422964 -1.950074 5 6 0 0.597742 3.379863 -1.140967 6 1 0 1.064301 3.921731 -1.958360 7 6 0 0.203280 4.037138 0.016576 8 1 0 0.359101 5.110583 0.115796 9 6 0 -0.892232 3.456572 0.878665 10 1 0 -0.833750 3.845603 1.912004 11 1 0 -1.863303 3.822645 0.481207 12 6 0 -0.895033 1.914022 0.883777 13 1 0 -0.837952 1.531639 1.919672 14 1 0 -1.867434 1.548852 0.488744 15 6 0 3.595492 2.674242 -0.000306 16 6 0 1.809354 3.381386 1.273054 17 6 0 1.806823 1.982040 1.277701 18 1 0 4.639497 2.673470 0.337032 19 1 0 1.479937 4.099096 1.999835 20 1 0 1.474807 1.270362 2.009215 21 1 0 3.434182 2.670929 -1.086243 22 8 0 2.935980 1.513074 0.572522 23 8 0 2.940199 3.841567 0.564794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089223 0.000000 3 C 1.388349 2.152160 0.000000 4 H 2.157555 2.492550 1.086015 0.000000 5 C 2.397457 3.387422 1.407945 2.167390 0.000000 6 H 3.381596 4.284541 2.167390 2.498784 1.086015 7 C 2.713379 3.791286 2.397458 3.381596 1.388350 8 H 3.791289 4.860158 3.387423 4.284541 2.152160 9 C 2.542823 3.518614 2.911471 3.993449 2.510940 10 H 3.314132 4.182788 3.852878 4.936622 3.403926 11 H 3.271445 4.216928 3.476443 4.495993 2.980646 12 C 1.510099 2.209877 2.510940 3.477515 2.911471 13 H 2.169046 2.499882 3.403925 4.311392 3.852878 14 H 2.129002 2.594499 2.980647 3.812112 3.476442 15 C 3.655817 4.052601 3.284137 3.434702 3.284131 16 C 2.895739 3.637827 3.043970 3.845237 2.701019 17 C 2.142039 2.536278 2.701029 3.359938 3.043968 18 H 4.652147 4.930558 4.361114 4.428213 4.361108 19 H 3.639037 4.424619 3.891396 4.789573 3.340689 20 H 2.359461 2.414336 3.340687 3.983907 3.891386 21 H 3.677166 4.105241 2.924210 2.818059 2.924205 22 O 2.798144 2.911040 2.934268 3.145119 3.447942 23 O 3.761351 4.448718 3.447948 3.963612 2.934262 6 7 8 9 10 6 H 0.000000 7 C 2.157556 0.000000 8 H 2.492549 1.089224 0.000000 9 C 3.477514 1.510100 2.209877 0.000000 10 H 4.311393 2.169047 2.499886 1.105692 0.000000 11 H 3.812109 2.129003 2.594492 1.111289 1.762863 12 C 3.993448 2.542824 3.518615 1.542561 2.189066 13 H 4.936622 3.314132 4.182792 2.189066 2.313980 14 H 4.495991 3.271447 4.216927 2.177717 2.892963 15 C 3.434695 3.655800 4.052588 4.639428 4.964594 16 C 3.359927 2.142014 2.536258 2.731256 2.758578 17 C 3.845235 2.895724 3.637816 3.101350 3.293605 18 H 4.428206 4.652130 4.930544 5.613078 5.814711 19 H 3.983908 2.359452 2.414329 2.701304 2.329189 20 H 4.789564 3.639017 4.424605 3.414751 3.459876 21 H 2.818055 3.677155 4.105232 4.816218 5.346455 22 O 3.963606 3.761333 4.448705 4.304197 4.630957 23 O 3.145112 2.798127 2.911025 3.864487 4.007203 11 12 13 14 15 11 H 0.000000 12 C 2.177717 0.000000 13 H 2.892963 1.105692 0.000000 14 H 2.273809 1.111289 1.762863 0.000000 15 C 5.599029 4.639435 4.964603 5.599038 0.000000 16 C 3.782875 3.101355 3.293616 4.182355 2.304731 17 C 4.182351 2.731269 2.758591 3.782892 2.304730 18 H 6.605135 5.613085 5.814721 6.605145 1.097153 19 H 3.682379 3.414765 3.459895 4.471245 3.241350 20 H 4.471234 2.701305 2.329192 3.682385 3.241352 21 H 5.643288 4.816222 5.346461 5.643295 1.097857 22 O 5.326873 3.864493 4.007209 4.804277 1.453065 23 O 4.804266 4.304205 4.630970 5.326880 1.453064 16 17 18 19 20 16 C 0.000000 17 C 1.399356 0.000000 18 H 3.063820 3.063817 0.000000 19 H 1.073236 2.260589 3.844496 0.000000 20 H 2.260592 1.073235 3.844500 2.828754 0.000000 21 H 2.951456 2.951457 1.865074 3.922068 3.922066 22 O 2.291423 1.411453 2.074595 3.293144 2.063498 23 O 1.411456 2.291422 2.074595 2.063499 3.293147 21 22 23 21 H 0.000000 22 O 2.083347 0.000000 23 O 2.083347 2.328509 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 0.990590 -1.356692 0.290985 2 1 0 0.836239 -2.430080 0.188908 3 6 0 0.600315 -0.703983 1.452523 4 1 0 0.138532 -1.249410 2.270260 5 6 0 0.600306 0.703962 1.452531 6 1 0 0.138520 1.249374 2.270276 7 6 0 0.990568 1.356688 0.290997 8 1 0 0.836212 2.430078 0.188939 9 6 0 2.081022 0.771291 -0.574232 10 1 0 2.018441 1.157004 -1.608574 11 1 0 3.054583 1.136920 -0.182498 12 6 0 2.081034 -0.771270 -0.574239 13 1 0 2.018458 -1.156976 -1.608584 14 1 0 3.054601 -1.136888 -0.182509 15 6 0 -2.403968 -0.000009 0.328130 16 6 0 -0.622496 0.699686 -0.955838 17 6 0 -0.622496 -0.699670 -0.955853 18 1 0 -3.449528 -0.000009 -0.004359 19 1 0 -0.295171 1.414390 -1.686516 20 1 0 -0.295156 -1.414364 -1.686534 21 1 0 -2.237625 -0.000019 1.413312 22 8 0 -1.749206 -1.164257 -0.243894 23 8 0 -1.749213 1.164253 -0.243873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533453 1.0814421 0.9942969 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 1 1 C 1S 0.07847 0.34276 -0.04739 0.07197 -0.02302 2 1PX -0.01942 0.03423 0.01568 -0.03921 0.12763 3 1PY 0.02806 0.10655 0.00219 0.03781 -0.01317 4 1PZ -0.00058 0.01494 0.00397 0.14891 -0.11337 5 2 H 1S 0.02763 0.10993 -0.02649 0.00901 -0.00930 6 3 C 1S 0.07833 0.31889 -0.02256 0.34736 -0.26093 7 1PX -0.00693 0.04182 0.00276 -0.00625 0.03271 8 1PY 0.01519 0.05627 0.01637 0.08246 -0.06031 9 1PZ -0.03269 -0.10650 0.01277 0.00626 -0.00111 10 4 H 1S 0.02534 0.09111 -0.01099 0.14480 -0.11111 11 5 C 1S 0.07833 0.31889 0.02256 0.34735 -0.26094 12 1PX -0.00693 0.04182 -0.00276 -0.00625 0.03271 13 1PY -0.01519 -0.05627 0.01637 -0.08246 0.06031 14 1PZ -0.03269 -0.10650 -0.01277 0.00626 -0.00111 15 6 H 1S 0.02534 0.09111 0.01099 0.14480 -0.11112 16 7 C 1S 0.07847 0.34277 0.04739 0.07195 -0.02304 17 1PX -0.01942 0.03423 -0.01568 -0.03921 0.12763 18 1PY -0.02806 -0.10655 0.00219 -0.03781 0.01317 19 1PZ -0.00058 0.01494 -0.00397 0.14891 -0.11337 20 8 H 1S 0.02763 0.10993 0.02649 0.00900 -0.00931 21 9 C 1S 0.05197 0.35854 0.01636 -0.16233 0.36132 22 1PX -0.01963 -0.06176 -0.00807 -0.01089 0.05265 23 1PY -0.00818 -0.05601 0.01026 0.02746 -0.06886 24 1PZ 0.00953 0.05334 0.00312 0.05528 -0.03079 25 10 H 1S 0.02106 0.13601 0.00917 -0.09986 0.16256 26 11 H 1S 0.01688 0.13861 0.00628 -0.06366 0.16933 27 12 C 1S 0.05196 0.35854 -0.01637 -0.16232 0.36134 28 1PX -0.01963 -0.06176 0.00807 -0.01089 0.05265 29 1PY 0.00818 0.05601 0.01025 -0.02746 0.06886 30 1PZ 0.00953 0.05334 -0.00312 0.05528 -0.03078 31 13 H 1S 0.02106 0.13601 -0.00917 -0.09986 0.16256 32 14 H 1S 0.01688 0.13861 -0.00628 -0.06365 0.16933 33 15 C 1S 0.32743 -0.12254 0.00000 0.32577 0.30503 34 1PX 0.15187 -0.02441 0.00000 -0.02602 -0.03262 35 1PY 0.00000 0.00000 0.24857 0.00000 0.00000 36 1PZ -0.11809 0.03799 0.00000 0.03216 0.00051 37 16 C 1S 0.29772 0.08228 0.15946 -0.34007 -0.26044 38 1PX -0.13708 0.09795 -0.12178 -0.00284 0.00100 39 1PY -0.07175 -0.01742 0.11267 0.07172 0.05843 40 1PZ 0.09574 -0.00357 0.07638 0.05882 0.00781 41 17 C 1S 0.29772 0.08228 -0.15946 -0.34007 -0.26044 42 1PX -0.13708 0.09795 0.12178 -0.00284 0.00100 43 1PY 0.07174 0.01742 0.11267 -0.07172 -0.05843 44 1PZ 0.09574 -0.00357 -0.07638 0.05881 0.00781 45 18 H 1S 0.09841 -0.04773 0.00000 0.15049 0.14913 46 19 H 1S 0.07465 0.05562 0.06660 -0.15761 -0.09794 47 20 H 1S 0.07465 0.05562 -0.06660 -0.15761 -0.09794 48 21 H 1S 0.10656 -0.03309 0.00000 0.16310 0.12540 49 22 O 1S 0.46980 -0.14655 -0.62342 0.04733 0.07252 50 1PX 0.06624 0.03277 -0.06257 -0.16024 -0.15766 51 1PY 0.21022 -0.05235 -0.08800 0.04660 0.05143 52 1PZ -0.02414 -0.00930 0.02665 0.13809 0.10542 53 23 O 1S 0.46979 -0.14655 0.62343 0.04733 0.07253 54 1PX 0.06624 0.03277 0.06257 -0.16025 -0.15766 55 1PY -0.21022 0.05235 -0.08800 -0.04661 -0.05143 56 1PZ -0.02414 -0.00930 -0.02665 0.13809 0.10542 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S -0.45039 -0.01733 -0.08679 0.05582 0.36695 2 1PX -0.02344 -0.03109 -0.02982 -0.18350 -0.01679 3 1PY 0.01793 0.00424 -0.00681 0.00336 -0.13521 4 1PZ -0.01943 -0.02971 -0.10397 0.23222 -0.02722 5 2 H 1S -0.21565 -0.00747 -0.02309 0.02652 0.25166 6 3 C 1S -0.22646 -0.04021 -0.13054 0.27365 -0.19909 7 1PX -0.03161 -0.01985 -0.01664 -0.02372 0.07301 8 1PY 0.16125 -0.00340 0.08821 -0.18280 -0.22224 9 1PZ 0.09485 -0.00558 0.01030 -0.01482 -0.21604 10 4 H 1S -0.10203 -0.01395 -0.07698 0.17633 -0.13886 11 5 C 1S 0.22646 -0.04021 0.13054 -0.27365 -0.19909 12 1PX 0.03161 -0.01985 0.01664 0.02372 0.07301 13 1PY 0.16125 0.00340 0.08820 -0.18280 0.22225 14 1PZ -0.09485 -0.00558 -0.01030 0.01482 -0.21603 15 6 H 1S 0.10203 -0.01395 0.07698 -0.17633 -0.13886 16 7 C 1S 0.45039 -0.01733 0.08678 -0.05582 0.36695 17 1PX 0.02345 -0.03109 0.02983 0.18350 -0.01679 18 1PY 0.01793 -0.00424 -0.00682 0.00336 0.13521 19 1PZ 0.01944 -0.02972 0.10397 -0.23222 -0.02722 20 8 H 1S 0.21565 -0.00747 0.02308 -0.02653 0.25166 21 9 C 1S 0.24940 -0.05802 0.00992 0.35333 -0.14471 22 1PX -0.06396 -0.03202 0.00619 0.02915 -0.16662 23 1PY 0.14715 0.00951 0.00649 0.19064 0.15115 24 1PZ 0.05247 -0.01772 0.03332 -0.03596 0.11407 25 10 H 1S 0.11794 -0.01046 -0.01816 0.21518 -0.09226 26 11 H 1S 0.11726 -0.04287 0.01536 0.19981 -0.09837 27 12 C 1S -0.24939 -0.05802 -0.00992 -0.35333 -0.14471 28 1PX 0.06396 -0.03202 -0.00618 -0.02915 -0.16662 29 1PY 0.14715 -0.00951 0.00649 0.19064 -0.15115 30 1PZ -0.05247 -0.01772 -0.03333 0.03596 0.11407 31 13 H 1S -0.11794 -0.01046 0.01816 -0.21518 -0.09226 32 14 H 1S -0.11725 -0.04287 -0.01536 -0.19981 -0.09838 33 15 C 1S 0.00002 0.44577 0.00000 0.00000 0.03931 34 1PX 0.00000 -0.09703 0.00000 0.00000 -0.02293 35 1PY -0.06681 0.00000 0.28198 0.06824 0.00000 36 1PZ 0.00000 0.08246 0.00000 0.00000 0.01775 37 16 C 1S 0.08323 0.24793 -0.34474 -0.06169 -0.04213 38 1PX 0.05075 0.12912 0.02467 0.01350 0.06121 39 1PY 0.05954 -0.21364 -0.23461 -0.04150 0.08078 40 1PZ 0.00332 -0.09960 0.04240 -0.01748 0.03662 41 17 C 1S -0.08325 0.24793 0.34475 0.06169 -0.04212 42 1PX -0.05075 0.12912 -0.02467 -0.01350 0.06121 43 1PY 0.05953 0.21364 -0.23461 -0.04150 -0.08078 44 1PZ -0.00332 -0.09959 -0.04240 0.01748 0.03661 45 18 H 1S 0.00001 0.23733 0.00000 0.00000 0.02863 46 19 H 1S 0.07485 0.10068 -0.25991 -0.02606 0.01403 47 20 H 1S -0.07486 0.10068 0.25991 0.02606 0.01404 48 21 H 1S 0.00001 0.23521 0.00000 0.00000 0.01923 49 22 O 1S 0.09228 -0.37004 -0.11794 -0.03478 0.03688 50 1PX -0.05372 -0.09855 0.30256 0.08126 -0.01436 51 1PY 0.02197 0.16918 -0.06443 -0.01491 -0.03688 52 1PZ 0.02391 0.07997 -0.23237 -0.04220 0.03673 53 23 O 1S -0.09228 -0.37004 0.11794 0.03478 0.03688 54 1PX 0.05370 -0.09854 -0.30256 -0.08126 -0.01437 55 1PY 0.02197 -0.16918 -0.06443 -0.01491 0.03688 56 1PZ -0.02390 0.07997 0.23236 0.04220 0.03674 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 1 1 C 1S 0.01961 0.00392 -0.05531 0.21926 -0.01727 2 1PX 0.04721 -0.08961 -0.03973 -0.04693 0.05518 3 1PY 0.14471 -0.18803 0.24657 -0.16944 0.00424 4 1PZ 0.05187 -0.04193 -0.07111 -0.13969 0.12708 5 2 H 1S -0.09547 0.13326 -0.17543 0.23892 -0.02351 6 3 C 1S -0.05638 -0.00351 -0.03818 -0.21858 -0.01550 7 1PX 0.08938 -0.15545 0.01923 0.04434 0.08019 8 1PY 0.03112 -0.11683 0.17269 0.12280 -0.05490 9 1PZ -0.16900 0.13710 -0.17107 -0.14089 -0.04034 10 4 H 1S -0.14207 0.14868 -0.16090 -0.23332 -0.03043 11 5 C 1S -0.05638 -0.00351 -0.03818 0.21858 -0.01550 12 1PX 0.08938 -0.15545 0.01924 -0.04434 0.08018 13 1PY -0.03112 0.11682 -0.17269 0.12280 0.05491 14 1PZ -0.16900 0.13710 -0.17107 0.14089 -0.04034 15 6 H 1S -0.14207 0.14868 -0.16091 0.23332 -0.03042 16 7 C 1S 0.01961 0.00392 -0.05530 -0.21926 -0.01727 17 1PX 0.04721 -0.08961 -0.03973 0.04693 0.05518 18 1PY -0.14471 0.18803 -0.24657 -0.16945 -0.00424 19 1PZ 0.05187 -0.04192 -0.07111 0.13969 0.12708 20 8 H 1S -0.09547 0.13326 -0.17542 -0.23892 -0.02350 21 9 C 1S 0.00591 0.01753 -0.00521 0.17285 0.00364 22 1PX -0.00577 0.06965 -0.17210 0.17833 0.25754 23 1PY -0.06730 0.07304 -0.13840 0.06653 -0.01839 24 1PZ 0.14642 -0.15187 -0.00251 -0.06942 0.26320 25 10 H 1S -0.11125 0.11453 -0.02554 0.13291 -0.18416 26 11 H 1S 0.01658 0.03093 -0.13472 0.18360 0.21549 27 12 C 1S 0.00591 0.01753 -0.00521 -0.17285 0.00364 28 1PX -0.00577 0.06965 -0.17210 -0.17833 0.25754 29 1PY 0.06730 -0.07304 0.13840 0.06653 0.01839 30 1PZ 0.14642 -0.15187 -0.00251 0.06942 0.26320 31 13 H 1S -0.11125 0.11453 -0.02554 -0.13291 -0.18416 32 14 H 1S 0.01657 0.03093 -0.13471 -0.18360 0.21549 33 15 C 1S -0.09629 0.00948 0.03684 0.00000 0.12411 34 1PX 0.26676 0.28870 0.05814 0.00000 -0.19095 35 1PY 0.00000 0.00000 0.00000 -0.16702 -0.00001 36 1PZ -0.09170 0.34010 0.35272 0.00000 0.27747 37 16 C 1S -0.06104 -0.01203 0.03056 -0.04216 0.04330 38 1PX -0.09791 0.01025 0.16211 -0.12395 -0.17883 39 1PY -0.25563 0.00598 0.10667 -0.03081 0.14734 40 1PZ 0.21779 0.18948 0.04909 0.05839 0.02761 41 17 C 1S -0.06104 -0.01203 0.03056 0.04216 0.04330 42 1PX -0.09791 0.01025 0.16211 0.12395 -0.17882 43 1PY 0.25563 -0.00598 -0.10667 -0.03081 -0.14735 44 1PZ 0.21780 0.18948 0.04909 -0.05840 0.02760 45 18 H 1S 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1.00093 30 1PZ 1.09980 31 13 H 1S 0.87074 32 14 H 1S 0.85782 33 15 C 1S 1.12671 34 1PX 0.96819 35 1PY 0.68782 36 1PZ 1.00383 37 16 C 1S 1.12965 38 1PX 0.88918 39 1PY 0.97598 40 1PZ 0.99906 41 17 C 1S 1.12965 42 1PX 0.88918 43 1PY 0.97598 44 1PZ 0.99906 45 18 H 1S 0.87190 46 19 H 1S 0.82533 47 20 H 1S 0.82533 48 21 H 1S 0.87367 49 22 O 1S 1.85724 50 1PX 1.45280 51 1PY 1.40151 52 1PZ 1.71433 53 23 O 1S 1.85724 54 1PX 1.45280 55 1PY 1.40150 56 1PZ 1.71434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096663 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867941 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174465 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856688 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174470 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856688 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 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H 0.000000 0.857822 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786552 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993861 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993863 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871904 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825330 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825329 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873671 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425874 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425877 Mulliken charges: 1 1 C -0.096663 2 H 0.132059 3 C -0.174465 4 H 0.143312 5 C -0.174470 6 H 0.143312 7 C -0.096658 8 H 0.132058 9 C -0.264555 10 H 0.129263 11 H 0.142178 12 C -0.264553 13 H 0.129263 14 H 0.142178 15 C 0.213448 16 C 0.006139 17 C 0.006137 18 H 0.128096 19 H 0.174670 20 H 0.174671 21 H 0.126329 22 O -0.425874 23 O -0.425877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035396 3 C -0.031154 5 C -0.031157 7 C 0.035400 9 C 0.006887 12 C 0.006888 15 C 0.467874 16 C 0.180809 17 C 0.180808 22 O -0.425874 23 O -0.425877 APT charges: 1 1 C -0.033801 2 H 0.123987 3 C -0.220550 4 H 0.156506 5 C -0.220562 6 H 0.156507 7 C -0.033795 8 H 0.123989 9 C -0.275292 10 H 0.120272 11 H 0.137795 12 C -0.275291 13 H 0.120273 14 H 0.137795 15 C 0.387587 16 C 0.147574 17 C 0.147585 18 H 0.104250 19 H 0.159957 20 H 0.159954 21 H 0.060218 22 O -0.592455 23 O -0.592450 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.090186 3 C -0.064044 5 C -0.064055 7 C 0.090194 9 C -0.017224 12 C -0.017223 15 C 0.552055 16 C 0.307531 17 C 0.307540 22 O -0.592455 23 O -0.592450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0000 Z= -0.8205 Tot= 1.4153 N-N= 3.821420609941D+02 E-N=-6.880767017772D+02 KE=-3.752892312002D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023684 2 O -1.086770 -1.118408 3 O -1.057416 -0.868342 4 O -0.964275 -0.969616 5 O -0.953676 -0.967473 6 O -0.944924 -0.984037 7 O -0.867809 -0.803185 8 O -0.801064 -0.735997 9 O -0.787717 -0.817656 10 O -0.765504 -0.794924 11 O -0.658267 -0.633347 12 O -0.634236 -0.606765 13 O -0.621557 -0.602765 14 O -0.602479 -0.640956 15 O -0.583670 -0.555583 16 O -0.567807 -0.543473 17 O -0.552639 -0.507343 18 O -0.528806 -0.499504 19 O -0.502932 -0.527583 20 O -0.499279 -0.494000 21 O -0.493850 -0.487796 22 O -0.486209 -0.342748 23 O -0.463798 -0.415813 24 O -0.461721 -0.470802 25 O -0.443940 -0.403946 26 O -0.429387 -0.448086 27 O -0.423917 -0.445393 28 O -0.388793 -0.382053 29 O -0.308446 -0.370856 30 O -0.298955 -0.302328 31 V 0.016327 -0.300422 32 V 0.017881 -0.285182 33 V 0.061142 -0.190745 34 V 0.083465 -0.151132 35 V 0.089343 -0.257395 36 V 0.113459 -0.133734 37 V 0.143963 -0.214548 38 V 0.148815 -0.227470 39 V 0.162428 -0.159871 40 V 0.168107 -0.154087 41 V 0.173745 -0.219008 42 V 0.184887 -0.270748 43 V 0.185583 -0.196645 44 V 0.188629 -0.267244 45 V 0.192293 -0.245691 46 V 0.199760 -0.226002 47 V 0.207498 -0.259822 48 V 0.208362 -0.240236 49 V 0.212162 -0.257049 50 V 0.217983 -0.270277 51 V 0.219138 -0.261652 52 V 0.227082 -0.263243 53 V 0.230031 -0.261825 54 V 0.236029 -0.243489 55 V 0.239533 -0.246723 56 V 0.241072 -0.215540 Total kinetic energy from orbitals=-3.752892312002D+01 Exact polarizability: 83.330 0.000 86.560 2.898 0.000 76.886 Approx polarizability: 57.130 0.000 83.074 0.861 0.000 68.595 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -935.9997 -2.3433 -1.4025 -0.0126 0.0690 0.6914 Low frequencies --- 3.1618 77.0771 127.1927 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3981471 6.6532741 9.7256074 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 -- -935.9997 77.0771 127.1927 Red. masses -- 6.6531 3.9371 4.6135 Frc consts -- 3.4342 0.0138 0.0440 IR Inten -- 0.6422 0.0854 0.2471 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.07 0.24 -0.16 0.06 0.01 0.20 -0.10 0.16 2 1 0.03 -0.02 0.00 -0.26 0.07 0.04 0.18 -0.09 0.14 3 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 0.05 -0.04 0.05 4 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 0.05 -0.01 0.08 5 6 0.03 0.11 -0.06 0.09 0.12 -0.01 -0.05 -0.04 -0.05 6 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 -0.05 -0.01 -0.08 7 6 0.23 0.07 0.24 0.16 0.06 -0.01 -0.20 -0.10 -0.16 8 1 0.03 0.02 0.00 0.26 0.07 -0.04 -0.18 -0.09 -0.14 9 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 -0.13 -0.06 -0.12 10 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 -0.22 -0.23 -0.17 11 1 0.03 -0.02 -0.06 0.09 -0.07 -0.24 -0.17 0.16 -0.20 12 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 0.13 -0.06 0.12 13 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 0.22 -0.23 0.17 14 1 0.03 0.02 -0.06 -0.09 -0.07 0.24 0.17 0.16 0.20 15 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 0.02 0.00 16 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 0.04 0.12 0.08 17 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 -0.04 0.12 -0.08 18 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 0.04 0.00 19 1 0.28 0.13 0.30 -0.08 0.18 0.15 -0.16 0.12 -0.03 20 1 0.28 -0.13 0.30 0.08 0.18 -0.15 0.16 0.12 0.03 21 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 -0.11 0.00 22 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 0.01 0.06 -0.11 23 8 0.00 0.01 0.01 -0.03 -0.06 0.16 -0.01 0.06 0.11 4 5 6 A A A Frequencies -- 158.6419 182.4387 203.9826 Red. masses -- 2.9488 2.2860 3.5200 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2254 0.0945 7.8005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 -0.05 -0.01 -0.08 -0.01 0.00 0.07 2 1 -0.05 0.00 -0.05 -0.07 0.00 -0.15 -0.04 0.01 0.09 3 6 -0.14 0.00 -0.06 -0.05 -0.07 -0.04 0.13 0.00 0.12 4 1 -0.20 0.00 -0.10 -0.12 -0.09 -0.09 0.25 0.00 0.19 5 6 -0.14 0.00 -0.06 0.05 -0.07 0.04 0.13 0.00 0.12 6 1 -0.20 0.00 -0.10 0.12 -0.09 0.09 0.25 0.00 0.19 7 6 -0.05 0.00 -0.03 0.05 -0.01 0.08 -0.01 0.00 0.07 8 1 -0.05 0.00 -0.05 0.07 0.00 0.15 -0.04 -0.01 0.09 9 6 0.01 0.00 0.05 -0.09 0.01 -0.10 -0.08 0.00 -0.02 10 1 0.09 0.00 0.05 -0.39 -0.13 -0.14 -0.17 0.00 -0.02 11 1 -0.02 0.00 0.13 -0.03 0.17 -0.40 -0.05 0.00 -0.10 12 6 0.01 0.00 0.05 0.09 0.01 0.10 -0.08 0.00 -0.02 13 1 0.09 0.00 0.05 0.39 -0.13 0.14 -0.17 0.00 -0.02 14 1 -0.02 0.00 0.13 0.03 0.17 0.40 -0.05 0.00 -0.10 15 6 0.22 0.00 0.21 0.00 0.03 0.00 0.11 0.00 0.08 16 6 -0.01 0.00 -0.09 -0.04 0.02 -0.03 0.02 0.00 0.00 17 6 -0.01 0.00 -0.09 0.04 0.02 0.03 0.02 0.00 0.00 18 1 0.12 0.00 0.54 0.00 -0.06 0.00 -0.01 0.00 0.47 19 1 -0.04 0.00 -0.10 0.02 0.04 0.01 0.08 0.00 0.02 20 1 -0.04 0.00 -0.10 -0.02 0.04 -0.01 0.08 0.00 0.02 21 1 0.56 0.00 0.16 0.00 0.13 0.00 0.52 0.00 0.02 22 8 0.05 0.01 0.00 0.07 0.02 0.10 -0.10 0.01 -0.19 23 8 0.05 -0.01 0.00 -0.07 0.02 -0.10 -0.10 -0.01 -0.19 7 8 9 A A A Frequencies -- 224.7422 256.3814 359.3576 Red. masses -- 4.4990 4.4622 2.9002 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0085 6.4278 2.7751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 0.08 0.01 -0.08 -0.11 0.02 -0.06 2 1 0.06 0.04 -0.06 0.08 0.01 -0.12 -0.27 0.05 -0.14 3 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 0.15 0.00 0.05 4 1 -0.05 -0.01 -0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 5 6 0.02 0.00 0.02 0.04 0.00 -0.09 0.15 0.00 0.05 6 1 0.05 -0.01 0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 7 6 0.01 0.04 0.04 0.08 -0.01 -0.08 -0.11 -0.02 -0.06 8 1 -0.06 0.04 0.06 0.08 -0.01 -0.12 -0.27 -0.05 -0.14 9 6 -0.06 0.11 -0.08 0.22 0.00 0.08 0.01 0.00 0.10 10 1 -0.28 0.01 -0.10 0.39 0.00 0.08 0.21 0.01 0.09 11 1 -0.03 0.24 -0.29 0.15 0.00 0.26 -0.06 -0.01 0.30 12 6 0.06 0.11 0.08 0.22 0.00 0.08 0.01 0.00 0.10 13 1 0.28 0.01 0.10 0.39 0.00 0.08 0.21 -0.01 0.09 14 1 0.03 0.24 0.29 0.15 0.00 0.26 -0.06 0.01 0.30 15 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 16 6 0.07 -0.17 -0.01 -0.08 0.00 0.09 -0.10 -0.01 -0.15 17 6 -0.07 -0.17 0.01 -0.08 0.00 0.09 -0.10 0.01 -0.15 18 1 0.00 0.30 0.00 -0.16 0.00 0.29 0.02 0.00 -0.10 19 1 0.13 -0.24 -0.05 -0.06 -0.01 0.09 -0.12 0.01 -0.14 20 1 -0.13 -0.24 0.05 -0.06 0.01 0.09 -0.12 -0.01 -0.14 21 1 0.00 -0.07 0.00 0.11 0.00 0.06 -0.08 0.00 -0.01 22 8 -0.24 -0.02 -0.12 -0.19 0.01 -0.06 0.03 -0.01 0.04 23 8 0.24 -0.02 0.12 -0.19 -0.01 -0.06 0.03 0.01 0.04 10 11 12 A A A Frequencies -- 456.2487 527.1986 535.0186 Red. masses -- 2.5006 5.0155 4.4469 Frc consts -- 0.3067 0.8213 0.7500 IR Inten -- 0.5446 1.2001 1.6809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.05 -0.11 -0.03 0.11 0.00 0.05 -0.08 2 1 -0.07 0.01 -0.02 -0.06 -0.01 -0.08 -0.17 0.07 -0.05 3 6 0.19 -0.02 0.08 -0.02 -0.14 0.17 0.13 0.11 -0.06 4 1 0.56 -0.08 0.25 0.12 -0.04 0.30 0.28 0.02 -0.01 5 6 -0.19 -0.02 -0.08 0.02 -0.14 -0.17 -0.13 0.11 0.06 6 1 -0.56 -0.08 -0.25 -0.12 -0.04 -0.30 -0.28 0.02 0.01 7 6 0.07 0.02 0.05 0.11 -0.03 -0.11 0.00 0.05 0.08 8 1 0.07 0.01 0.02 0.06 -0.01 0.08 0.17 0.07 0.05 9 6 0.00 -0.03 -0.01 0.16 0.18 -0.12 -0.06 -0.09 0.04 10 1 -0.12 -0.05 -0.01 0.19 0.13 -0.14 -0.20 -0.11 0.03 11 1 0.05 -0.02 -0.14 0.19 0.14 -0.17 -0.02 -0.06 -0.09 12 6 0.00 -0.03 0.01 -0.16 0.18 0.12 0.06 -0.09 -0.04 13 1 0.12 -0.05 0.01 -0.19 0.13 0.14 0.20 -0.11 -0.03 14 1 -0.05 -0.02 0.14 -0.19 0.14 0.17 0.02 -0.06 0.09 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.09 0.01 -0.08 0.12 0.01 0.13 0.21 -0.01 0.23 17 6 0.09 0.01 0.08 -0.12 0.01 -0.13 -0.21 -0.01 -0.23 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 19 1 -0.02 0.03 -0.01 0.14 0.05 0.16 0.28 0.05 0.29 20 1 0.02 0.03 0.01 -0.14 0.05 -0.16 -0.28 0.05 -0.29 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.02 0.02 -0.03 0.02 -0.03 0.05 0.01 -0.05 0.08 23 8 0.02 0.02 0.03 -0.02 -0.03 -0.05 -0.01 -0.05 -0.08 13 14 15 A A A Frequencies -- 569.9053 695.6779 769.0905 Red. masses -- 5.8601 6.8215 1.2592 Frc consts -- 1.1214 1.9451 0.4388 IR Inten -- 3.3539 0.4104 16.3301 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.34 0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 2 1 0.03 0.33 -0.03 0.04 -0.03 0.05 0.05 -0.04 0.02 3 6 -0.10 0.03 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 4 1 -0.10 -0.19 0.05 0.03 0.01 0.02 0.08 0.02 0.04 5 6 -0.10 -0.03 0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 -0.10 0.19 0.05 0.03 -0.01 0.02 0.08 -0.02 0.04 7 6 0.04 -0.34 0.02 0.00 0.02 0.01 0.00 0.04 0.00 8 1 0.03 -0.33 -0.03 0.04 0.03 0.05 0.05 0.04 0.02 9 6 0.15 -0.04 -0.12 -0.01 0.00 0.01 0.05 0.00 0.08 10 1 -0.07 0.04 -0.08 -0.03 -0.01 0.00 -0.36 -0.26 -0.02 11 1 0.13 0.12 -0.23 0.00 0.00 -0.02 0.10 0.25 -0.35 12 6 0.15 0.04 -0.12 -0.01 0.00 0.01 0.05 0.00 0.08 13 1 -0.07 -0.04 -0.08 -0.02 0.01 0.00 -0.36 0.26 -0.02 14 1 0.13 -0.12 -0.23 0.00 0.00 -0.02 0.10 -0.25 -0.35 15 6 -0.01 0.00 0.01 -0.22 0.00 0.18 0.00 0.00 0.00 16 6 -0.06 0.00 -0.09 0.14 -0.03 -0.13 -0.01 0.02 -0.02 17 6 -0.06 0.00 -0.09 0.14 0.03 -0.13 -0.01 -0.02 -0.02 18 1 -0.01 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 0.00 19 1 -0.12 0.02 -0.10 -0.16 0.32 0.08 -0.20 -0.07 -0.20 20 1 -0.12 -0.02 -0.10 -0.16 -0.32 0.08 -0.20 0.07 -0.20 21 1 -0.02 0.00 0.01 -0.43 0.00 0.22 0.00 0.00 0.00 22 8 -0.01 0.00 0.01 0.00 0.37 0.00 -0.01 -0.01 0.00 23 8 -0.01 0.00 0.01 0.00 -0.37 0.00 -0.01 0.01 0.00 16 17 18 A A A Frequencies -- 778.1733 788.6948 824.0803 Red. masses -- 5.5401 1.1473 2.2539 Frc consts -- 1.9766 0.4205 0.9018 IR Inten -- 1.1534 50.1191 16.0453 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.02 0.02 -0.02 0.01 0.03 0.11 0.03 2 1 -0.27 0.13 -0.23 0.40 -0.09 0.25 -0.22 0.16 -0.19 3 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 -0.02 -0.06 0.12 4 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 -0.19 -0.02 0.03 5 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 0.02 -0.06 -0.12 6 1 0.10 -0.04 0.01 0.40 0.06 0.20 0.19 -0.02 -0.03 7 6 -0.04 0.07 -0.02 0.02 0.02 0.01 -0.03 0.11 -0.03 8 1 0.27 0.13 0.23 0.40 0.09 0.25 0.22 0.16 0.19 9 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 -0.04 0.01 10 1 0.05 -0.04 0.00 0.11 0.07 0.01 0.11 -0.05 0.00 11 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 -0.15 -0.05 0.22 12 6 0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 -0.04 -0.01 13 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 -0.11 -0.05 0.00 14 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 0.15 -0.05 -0.22 15 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 16 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 -0.08 -0.07 0.04 17 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 0.08 -0.07 -0.04 18 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 19 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 0.26 0.10 0.36 20 1 -0.16 0.26 0.13 -0.11 0.01 -0.10 -0.26 0.10 -0.36 21 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 -0.16 -0.14 0.09 0.00 -0.01 0.01 0.01 0.03 -0.01 23 8 0.16 -0.14 -0.09 0.00 0.01 0.01 -0.01 0.03 0.01 19 20 21 A A A Frequencies -- 860.8193 862.1471 931.7522 Red. masses -- 1.3660 1.1624 1.6622 Frc consts -- 0.5964 0.5091 0.8503 IR Inten -- 18.4842 13.9892 1.7899 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.01 0.03 -0.02 0.02 0.01 -0.08 0.01 2 1 0.18 -0.11 0.14 0.10 -0.04 0.10 -0.49 0.03 -0.27 3 6 0.01 0.04 -0.04 0.05 0.01 0.04 0.11 0.04 -0.03 4 1 0.02 0.05 -0.02 -0.35 0.05 -0.15 -0.26 0.07 -0.21 5 6 -0.01 0.04 0.04 0.05 -0.01 0.04 -0.11 0.04 0.03 6 1 -0.02 0.05 0.02 -0.35 -0.05 -0.15 0.26 0.07 0.21 7 6 -0.01 -0.07 -0.01 0.03 0.02 0.02 -0.01 -0.08 -0.01 8 1 -0.18 -0.11 -0.14 0.10 0.04 0.11 0.49 0.03 0.27 9 6 0.02 0.02 -0.01 -0.02 0.01 -0.02 0.02 0.03 -0.06 10 1 0.02 0.02 -0.02 0.08 0.11 0.03 0.16 0.07 -0.05 11 1 0.01 0.05 -0.03 0.01 -0.14 0.08 -0.04 0.06 0.08 12 6 -0.02 0.02 0.01 -0.02 -0.01 -0.02 -0.02 0.03 0.06 13 1 -0.02 0.02 0.02 0.08 -0.11 0.03 -0.16 0.07 0.05 14 1 -0.01 0.06 0.03 0.01 0.14 0.08 0.04 0.06 -0.08 15 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 6 -0.06 0.01 -0.02 0.00 0.02 -0.01 -0.01 -0.02 -0.01 17 6 0.06 0.01 0.02 0.00 -0.02 -0.01 0.01 -0.02 0.01 18 1 0.00 0.06 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 1 0.40 0.26 0.43 -0.35 -0.16 -0.36 -0.04 -0.01 -0.02 20 1 -0.40 0.26 -0.43 -0.35 0.16 -0.36 0.04 -0.01 0.02 21 1 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 23 8 0.03 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 945.5585 958.4768 970.0098 Red. masses -- 1.4368 1.4857 2.0522 Frc consts -- 0.7569 0.8042 1.1377 IR Inten -- 0.0781 0.0000 56.4908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.05 0.00 0.04 -0.01 0.00 0.00 0.00 2 1 0.46 -0.05 0.22 0.22 -0.02 0.16 0.03 -0.01 0.03 3 6 0.07 0.01 -0.01 0.10 -0.02 0.06 0.00 0.00 0.01 4 1 -0.24 0.01 -0.18 -0.50 0.01 -0.25 -0.01 0.00 0.00 5 6 0.06 -0.01 -0.01 -0.10 -0.02 -0.06 0.00 0.00 -0.01 6 1 -0.24 -0.01 -0.18 0.50 0.01 0.25 0.01 0.00 0.00 7 6 -0.03 -0.06 -0.05 0.00 0.04 0.01 0.00 0.00 0.00 8 1 0.46 0.05 0.22 -0.22 -0.02 -0.16 -0.03 -0.01 -0.03 9 6 -0.04 -0.06 0.05 0.05 -0.01 0.05 0.00 0.00 0.01 10 1 -0.05 -0.16 0.00 -0.18 -0.05 0.03 -0.04 0.01 0.02 11 1 -0.08 0.08 0.03 0.14 -0.04 -0.20 0.02 -0.01 -0.02 12 6 -0.04 0.06 0.05 -0.05 -0.01 -0.05 0.00 0.00 -0.01 13 1 -0.05 0.16 0.00 0.18 -0.05 -0.03 0.04 0.01 -0.02 14 1 -0.08 -0.08 0.03 -0.14 -0.04 0.20 -0.02 -0.01 0.02 15 6 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.22 0.00 16 6 -0.01 0.01 -0.02 0.01 0.01 0.00 -0.04 0.01 0.02 17 6 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.04 0.01 -0.02 18 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.63 0.00 19 1 0.12 0.17 0.20 0.02 -0.01 -0.01 -0.39 0.30 0.14 20 1 0.12 -0.17 0.20 -0.02 -0.01 0.01 0.39 0.30 -0.14 21 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 22 8 -0.01 -0.01 0.01 0.00 0.01 0.00 0.01 -0.12 0.00 23 8 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 -0.12 0.00 25 26 27 A A A Frequencies -- 992.4019 997.4083 1006.3345 Red. masses -- 1.4932 2.3956 1.6744 Frc consts -- 0.8665 1.4042 0.9991 IR Inten -- 0.7627 4.0103 0.6906 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.10 -0.07 0.02 0.03 -0.06 0.05 2 1 0.01 0.01 -0.05 -0.03 -0.13 0.44 -0.33 0.02 -0.13 3 6 0.00 0.00 0.00 0.01 0.02 0.04 -0.05 0.01 0.03 4 1 0.02 -0.01 -0.01 -0.17 0.13 0.03 0.01 0.18 0.17 5 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.05 0.01 -0.03 6 1 0.02 0.01 -0.01 -0.17 -0.13 0.03 -0.02 0.18 -0.17 7 6 0.01 -0.01 0.00 -0.10 0.07 0.02 -0.03 -0.06 -0.05 8 1 0.01 -0.01 -0.05 -0.03 0.13 0.44 0.33 0.02 0.13 9 6 -0.01 -0.02 0.01 0.11 0.15 -0.08 0.01 0.01 0.14 10 1 -0.01 -0.02 0.01 0.08 0.12 -0.06 -0.42 0.12 0.16 11 1 -0.01 -0.02 0.01 0.04 0.22 -0.06 0.08 0.12 -0.20 12 6 -0.01 0.02 0.01 0.11 -0.15 -0.08 -0.01 0.01 -0.14 13 1 -0.01 0.02 0.01 0.07 -0.12 -0.06 0.42 0.12 -0.16 14 1 -0.01 0.02 0.01 0.04 -0.22 -0.06 -0.08 0.12 0.20 15 6 0.12 0.00 0.14 0.05 0.00 0.01 0.00 -0.01 0.00 16 6 -0.02 0.00 0.01 -0.01 0.02 -0.04 -0.02 -0.01 0.00 17 6 -0.02 0.00 0.01 -0.01 -0.02 -0.04 0.02 -0.01 0.00 18 1 0.31 0.00 -0.64 0.08 0.00 -0.14 0.00 -0.04 0.00 19 1 0.02 -0.07 -0.04 0.08 0.20 0.18 0.01 0.01 0.03 20 1 0.02 0.07 -0.04 0.08 -0.20 0.18 -0.01 0.01 -0.03 21 1 -0.63 0.00 0.19 -0.12 0.00 0.03 0.00 0.05 0.00 22 8 -0.02 0.00 -0.05 -0.03 -0.02 0.01 -0.01 0.01 0.00 23 8 -0.02 0.00 -0.05 -0.03 0.02 0.01 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1036.7789 1043.7051 1049.3952 Red. masses -- 1.1222 1.7906 2.1143 Frc consts -- 0.7107 1.1492 1.3718 IR Inten -- 4.8448 35.4757 12.8427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.13 0.08 0.03 2 1 0.03 -0.01 0.03 -0.09 0.03 -0.11 -0.14 0.12 -0.19 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.06 4 1 -0.01 0.00 0.00 0.04 -0.02 0.01 0.19 -0.29 -0.13 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.06 6 1 0.01 0.00 0.00 0.04 0.02 0.01 -0.19 -0.29 0.13 7 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.13 0.08 -0.03 8 1 -0.03 -0.01 -0.03 -0.09 -0.03 -0.11 0.14 0.12 0.19 9 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.13 -0.01 -0.01 10 1 0.01 0.01 0.00 -0.02 0.04 0.03 0.01 -0.27 -0.10 11 1 -0.01 0.00 0.02 0.04 -0.11 -0.01 0.22 -0.11 -0.25 12 6 0.01 0.00 0.00 -0.01 0.01 0.01 -0.13 -0.01 0.01 13 1 -0.01 0.01 0.00 -0.02 -0.04 0.03 -0.01 -0.27 0.10 14 1 0.01 0.00 -0.02 0.04 0.11 -0.01 -0.22 -0.11 0.25 15 6 0.00 0.02 0.00 0.18 0.00 -0.14 0.00 0.05 0.00 16 6 -0.02 0.00 0.03 0.00 0.03 0.01 0.00 -0.02 -0.04 17 6 0.02 0.00 -0.03 0.00 -0.03 0.01 0.00 -0.02 0.04 18 1 0.00 -0.56 0.00 0.15 0.00 -0.15 0.00 -0.14 0.00 19 1 -0.17 0.09 0.04 -0.41 0.42 0.21 0.11 0.04 0.08 20 1 0.17 0.09 -0.04 -0.41 -0.42 0.21 -0.11 0.04 -0.08 21 1 0.00 0.77 0.00 0.13 0.00 -0.11 0.00 0.10 0.00 22 8 -0.04 -0.02 -0.01 -0.05 0.05 0.03 0.02 -0.01 -0.03 23 8 0.04 -0.02 0.01 -0.05 -0.05 0.03 -0.02 -0.01 0.03 31 32 33 A A A Frequencies -- 1064.7062 1091.6394 1111.7230 Red. masses -- 3.9903 2.7108 1.7734 Frc consts -- 2.6651 1.9033 1.2914 IR Inten -- 0.2493 21.4328 15.6115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.03 -0.01 0.01 0.01 0.08 -0.01 2 1 0.06 -0.03 0.02 0.13 -0.03 -0.02 -0.15 0.06 0.37 3 6 0.01 0.00 0.03 0.00 -0.03 0.02 0.02 0.07 -0.08 4 1 -0.08 0.14 0.08 -0.04 0.01 0.03 0.07 0.02 -0.08 5 6 -0.01 0.00 -0.03 0.00 0.03 0.02 0.02 -0.07 -0.08 6 1 0.08 0.14 -0.08 -0.04 -0.01 0.03 0.07 -0.02 -0.08 7 6 0.04 -0.02 0.01 -0.03 0.01 0.01 0.01 -0.08 -0.01 8 1 -0.06 -0.03 -0.02 0.13 0.03 -0.02 -0.15 -0.06 0.37 9 6 -0.05 0.00 0.02 0.02 0.00 -0.04 -0.02 0.06 0.06 10 1 -0.03 0.08 0.04 0.15 -0.21 -0.12 -0.26 0.34 0.17 11 1 -0.08 0.07 0.07 -0.18 0.34 0.13 0.12 -0.20 -0.07 12 6 0.05 0.00 -0.02 0.02 0.00 -0.04 -0.02 -0.06 0.06 13 1 0.03 0.08 -0.04 0.15 0.21 -0.12 -0.26 -0.34 0.17 14 1 0.08 0.07 -0.07 -0.18 -0.34 0.13 0.12 0.20 -0.07 15 6 0.00 0.21 0.00 0.10 0.00 -0.10 0.02 0.00 -0.02 16 6 0.18 -0.02 -0.18 -0.13 -0.03 0.11 -0.06 -0.01 0.04 17 6 -0.18 -0.02 0.18 -0.13 0.03 0.11 -0.06 0.01 0.04 18 1 0.00 -0.56 0.00 0.09 0.00 -0.10 0.02 0.00 -0.03 19 1 0.38 0.09 0.09 0.04 -0.34 -0.11 0.09 -0.13 -0.01 20 1 -0.38 0.09 -0.09 0.04 0.34 -0.11 0.09 0.13 -0.01 21 1 0.00 0.03 0.00 0.22 0.00 -0.10 0.07 0.00 -0.03 22 8 0.13 -0.05 -0.11 0.06 0.14 -0.02 0.03 0.05 -0.01 23 8 -0.13 -0.05 0.11 0.06 -0.14 -0.02 0.03 -0.05 -0.01 34 35 36 A A A Frequencies -- 1140.6979 1141.6791 1167.4068 Red. masses -- 1.3702 1.1135 2.5707 Frc consts -- 1.0505 0.8551 2.0641 IR Inten -- 4.6087 1.6781 184.5534 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.02 -0.02 0.00 -0.01 0.01 0.01 0.01 2 1 -0.25 0.06 0.26 -0.05 -0.01 0.08 -0.06 0.01 0.07 3 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 0.02 -0.01 4 1 0.08 -0.11 -0.09 0.00 -0.01 -0.01 0.01 0.06 0.03 5 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 6 1 0.08 0.11 -0.09 0.00 -0.01 0.01 0.01 -0.06 0.03 7 6 0.07 -0.05 0.02 0.02 0.00 0.01 0.01 -0.01 0.01 8 1 -0.25 -0.06 0.26 0.05 -0.01 -0.08 -0.06 -0.01 0.07 9 6 -0.05 0.04 0.00 0.03 0.00 0.06 -0.01 -0.02 0.00 10 1 0.13 -0.26 -0.11 0.09 -0.42 -0.11 0.05 -0.06 -0.02 11 1 -0.23 0.33 0.21 -0.18 0.50 0.11 0.00 0.00 -0.03 12 6 -0.05 -0.04 0.00 -0.03 0.00 -0.06 -0.01 0.02 0.00 13 1 0.13 0.26 -0.11 -0.09 -0.42 0.11 0.05 0.06 -0.02 14 1 -0.23 -0.33 0.21 0.18 0.50 -0.11 0.00 0.00 -0.03 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.13 0.00 -0.10 16 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.07 17 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 -0.07 18 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.03 0.00 0.07 19 1 -0.15 0.06 -0.03 -0.01 -0.01 -0.02 0.47 -0.38 -0.22 20 1 -0.15 -0.06 -0.03 0.01 -0.01 0.02 0.47 0.38 -0.22 21 1 -0.03 0.00 0.01 0.00 0.01 0.00 -0.07 0.00 -0.04 22 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 0.04 0.11 23 8 -0.01 0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 0.11 37 38 39 A A A Frequencies -- 1173.5368 1190.3414 1192.2776 Red. masses -- 1.2153 1.0331 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0089 0.0073 3.4727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 -0.01 0.01 0.02 0.00 -0.01 0.00 2 1 -0.04 0.04 0.02 -0.30 0.00 0.49 0.03 -0.01 -0.05 3 6 0.00 0.04 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 4 1 -0.07 0.61 0.30 0.05 -0.31 -0.16 -0.01 0.06 0.03 5 6 0.00 -0.04 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 6 1 -0.07 -0.61 0.30 -0.05 -0.31 0.16 0.01 0.06 -0.03 7 6 0.00 -0.03 0.03 0.01 0.01 -0.02 0.00 -0.01 0.00 8 1 -0.04 -0.04 0.02 0.30 0.00 -0.49 -0.03 -0.01 0.05 9 6 0.01 -0.06 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 -0.03 0.18 0.06 0.01 0.00 0.00 11 1 -0.05 0.05 0.05 -0.03 0.06 -0.01 0.01 -0.01 -0.01 12 6 0.01 0.06 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.03 0.18 -0.06 -0.01 0.00 0.00 14 1 -0.05 -0.05 0.05 0.03 0.06 0.01 -0.01 -0.01 0.01 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.04 0.00 16 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.05 0.06 0.04 17 6 0.01 0.00 0.00 0.00 0.01 0.00 0.05 0.06 -0.04 18 1 -0.01 0.00 0.01 0.00 0.02 0.00 0.00 0.35 0.00 19 1 -0.07 0.03 0.00 0.06 -0.03 -0.01 0.37 -0.39 -0.20 20 1 -0.07 -0.03 0.00 -0.06 -0.03 0.01 -0.37 -0.39 0.20 21 1 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.42 0.00 22 8 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.03 -0.05 -0.03 23 8 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.05 0.03 40 41 42 A A A Frequencies -- 1201.4233 1269.9907 1276.9483 Red. masses -- 1.1077 1.1119 1.5411 Frc consts -- 0.9420 1.0567 1.4805 IR Inten -- 1.8898 15.8611 4.4432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.02 0.03 -0.02 2 1 0.19 0.01 -0.24 -0.04 -0.01 0.06 0.18 0.02 -0.20 3 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 4 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.15 0.10 5 6 0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 6 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.15 0.10 7 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.03 -0.02 8 1 0.19 -0.01 -0.24 0.04 -0.01 -0.06 0.18 -0.02 -0.20 9 6 0.00 0.04 0.00 0.04 0.04 -0.04 -0.01 0.15 0.00 10 1 -0.23 0.37 0.14 -0.46 -0.18 -0.07 -0.24 -0.34 -0.14 11 1 -0.19 0.34 0.17 -0.07 -0.21 0.44 0.02 -0.30 0.28 12 6 0.00 -0.04 0.00 -0.04 0.04 0.04 -0.01 -0.15 0.00 13 1 -0.23 -0.37 0.14 0.46 -0.18 0.07 -0.24 0.34 -0.14 14 1 -0.19 -0.34 0.17 0.07 -0.21 -0.44 0.02 0.30 0.28 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.09 19 1 -0.04 0.00 -0.03 0.02 -0.01 0.00 0.04 -0.01 0.00 20 1 -0.04 0.00 -0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 21 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 22 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1285.3413 1287.3929 1301.8306 Red. masses -- 1.4489 1.1223 1.5250 Frc consts -- 1.4104 1.0959 1.5228 IR Inten -- 39.2035 2.5304 9.8509 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 2 1 0.15 0.02 -0.17 -0.02 0.00 0.03 0.08 0.00 -0.14 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.01 4 1 -0.02 0.13 0.08 0.01 -0.02 -0.01 0.03 -0.19 -0.11 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 6 1 -0.02 -0.13 0.08 0.01 0.02 -0.01 -0.03 -0.19 0.11 7 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 8 1 0.15 -0.02 -0.17 -0.02 0.00 0.03 -0.08 0.00 0.14 9 6 -0.08 0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.45 0.09 0.01 0.02 0.02 0.01 -0.06 0.06 0.03 11 1 0.09 0.15 -0.40 0.00 0.02 -0.03 -0.04 0.06 0.04 12 6 -0.08 -0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.45 -0.09 0.01 0.02 -0.02 0.01 0.06 0.06 -0.03 14 1 0.09 -0.15 -0.40 0.00 -0.02 -0.03 0.04 0.06 -0.04 15 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 -0.13 0.00 16 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.04 17 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 -0.05 0.04 18 1 0.00 0.00 0.01 -0.17 0.00 0.67 0.00 0.60 0.00 19 1 0.01 0.00 0.01 -0.04 0.02 0.02 -0.11 0.13 0.08 20 1 0.01 0.00 0.01 -0.04 -0.02 0.02 0.11 0.13 -0.08 21 1 -0.01 0.00 0.00 -0.71 0.00 0.07 0.00 0.58 0.00 22 8 0.00 0.00 0.00 0.02 -0.01 -0.02 0.05 0.03 -0.03 23 8 0.00 0.00 0.00 0.02 0.01 -0.02 -0.05 0.03 0.03 46 47 48 A A A Frequencies -- 1305.4209 1345.4706 1394.4709 Red. masses -- 1.3634 1.8489 4.6165 Frc consts -- 1.3689 1.9720 5.2891 IR Inten -- 2.3028 17.2340 35.7105 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.06 -0.05 -0.05 0.05 0.12 -0.08 -0.04 2 1 -0.20 0.01 0.31 -0.03 -0.03 0.00 -0.09 -0.01 -0.21 3 6 0.01 -0.06 -0.03 0.00 0.03 0.01 -0.03 0.18 0.07 4 1 -0.06 0.40 0.23 0.02 -0.19 -0.11 -0.06 0.03 -0.03 5 6 -0.01 -0.06 0.03 0.00 0.03 -0.01 -0.03 -0.18 0.07 6 1 0.06 0.40 -0.23 -0.02 -0.19 0.11 -0.06 -0.03 -0.03 7 6 -0.05 0.02 0.06 0.05 -0.05 -0.05 0.12 0.08 -0.04 8 1 0.20 0.01 -0.31 0.03 -0.03 0.00 -0.09 0.01 -0.21 9 6 0.00 0.03 -0.01 -0.11 0.11 0.09 -0.02 -0.02 0.00 10 1 0.12 -0.14 -0.07 0.15 -0.42 -0.15 -0.09 0.10 0.04 11 1 0.08 -0.14 -0.08 0.17 -0.38 -0.10 -0.13 0.18 0.13 12 6 0.00 0.03 0.01 0.11 0.11 -0.09 -0.02 0.02 0.00 13 1 -0.12 -0.14 0.07 -0.15 -0.42 0.15 -0.09 -0.10 0.04 14 1 -0.08 -0.14 0.08 -0.17 -0.38 0.10 -0.13 -0.18 0.13 15 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 16 6 0.03 -0.02 -0.02 0.00 0.00 0.00 -0.09 0.30 -0.03 17 6 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.09 -0.30 -0.03 18 1 0.00 0.24 0.00 0.00 -0.01 0.00 -0.03 0.00 0.03 19 1 -0.06 0.07 0.04 0.01 -0.01 -0.01 0.42 0.10 0.01 20 1 0.06 0.07 -0.04 -0.01 -0.01 0.01 0.42 -0.10 0.01 21 1 0.00 0.23 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 22 8 0.02 0.02 -0.01 0.00 0.00 0.00 0.02 0.03 0.00 23 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.02 -0.03 0.00 49 50 51 A A A Frequencies -- 1441.6115 1557.3624 1607.2490 Red. masses -- 3.4399 8.7818 7.9798 Frc consts -- 4.2120 12.5491 12.1453 IR Inten -- 1.2819 17.1166 5.9544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 0.20 -0.11 0.13 0.19 -0.16 0.15 0.33 2 1 0.23 0.06 -0.38 -0.05 0.09 0.09 0.09 0.14 -0.06 3 6 0.04 0.21 -0.09 0.06 -0.34 -0.18 0.12 -0.19 -0.33 4 1 0.11 -0.20 -0.29 0.07 -0.05 -0.02 0.03 0.32 0.05 5 6 0.04 -0.21 -0.09 0.06 0.34 -0.18 -0.12 -0.19 0.33 6 1 0.11 0.20 -0.29 0.07 0.05 -0.02 -0.03 0.32 -0.05 7 6 -0.12 -0.02 0.20 -0.11 -0.13 0.19 0.16 0.15 -0.33 8 1 0.23 -0.06 -0.38 -0.05 -0.09 0.09 -0.09 0.14 0.06 9 6 0.03 0.01 -0.03 0.02 0.02 -0.01 -0.04 -0.01 0.04 10 1 0.14 -0.13 -0.07 0.12 -0.11 -0.04 -0.16 0.10 0.04 11 1 0.06 -0.09 -0.06 0.07 -0.10 -0.08 -0.03 0.05 0.06 12 6 0.03 -0.01 -0.03 0.02 -0.02 -0.01 0.04 -0.01 -0.04 13 1 0.14 0.13 -0.07 0.12 0.11 -0.04 0.16 0.10 -0.04 14 1 0.06 0.09 -0.06 0.07 0.10 -0.08 0.03 0.05 -0.06 15 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 16 6 0.01 -0.01 0.00 0.01 0.36 0.02 -0.02 -0.01 0.00 17 6 0.01 0.01 0.00 0.01 -0.36 0.02 0.02 -0.01 0.00 18 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 19 1 -0.04 0.00 -0.01 0.11 0.09 -0.22 0.05 0.01 0.04 20 1 -0.04 0.00 -0.01 0.11 -0.09 -0.22 -0.05 0.01 -0.04 21 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2026 2661.2389 2675.5178 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5035 25.0316 69.6828 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 10 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 0.42 11 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.17 12 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 0.17 0.42 14 1 0.48 -0.18 0.16 0.00 0.00 0.00 0.48 -0.19 0.17 15 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.61 0.00 -0.15 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 0.00 0.00 0.00 -0.08 0.00 -0.77 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4887 2737.0274 2738.5906 Red. masses -- 1.0403 1.0584 1.0651 Frc consts -- 4.4667 4.6714 4.7064 IR Inten -- 28.9532 1.0350 25.6476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 -0.01 2 1 0.00 0.00 0.00 0.05 0.32 0.04 0.08 0.51 0.05 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 4 1 0.00 0.00 0.01 -0.03 -0.04 0.06 -0.06 -0.07 0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 6 1 0.00 0.00 0.01 0.03 -0.04 -0.06 0.06 -0.07 -0.11 7 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 0.01 8 1 0.00 0.00 0.00 -0.05 0.32 -0.04 -0.08 0.52 -0.05 9 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 10 1 0.00 0.00 -0.01 0.03 -0.16 0.43 -0.02 0.09 -0.26 11 1 0.00 0.00 0.00 -0.35 -0.13 -0.15 0.20 0.07 0.08 12 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.02 -0.01 13 1 0.00 0.00 -0.01 -0.03 -0.16 -0.43 0.02 0.09 0.26 14 1 0.00 0.00 0.00 0.35 -0.13 0.15 -0.20 0.07 -0.08 15 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 17 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 18 1 0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.01 -0.02 -0.04 -0.08 0.08 -0.09 -0.18 0.18 20 1 0.01 -0.01 -0.02 0.04 -0.08 -0.08 0.09 -0.18 -0.18 21 1 -0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7368 2742.8050 2748.2251 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6277 4.7458 4.7802 IR Inten -- 39.2999 9.6927 204.9332 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 0.02 0.00 2 1 -0.03 -0.17 -0.02 0.09 0.63 0.07 -0.04 -0.28 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.06 -0.08 0.11 0.02 0.02 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.06 0.08 0.11 -0.02 0.02 0.03 7 6 0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 0.02 0.00 8 1 -0.03 0.17 -0.02 0.09 -0.63 0.07 0.04 -0.28 0.03 9 6 0.03 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.04 -0.18 0.49 0.01 -0.04 0.12 0.00 -0.01 0.04 11 1 -0.39 -0.14 -0.16 -0.08 -0.03 -0.04 -0.02 -0.01 -0.01 12 6 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.04 0.18 0.49 0.01 0.04 0.12 0.00 -0.01 -0.04 14 1 -0.39 0.14 -0.16 -0.08 0.03 -0.04 0.02 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.04 -0.03 17 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.01 0.06 0.13 -0.13 -0.21 -0.42 0.43 20 1 0.00 -0.01 -0.01 0.06 -0.13 -0.13 0.21 -0.42 -0.43 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8392 2758.5169 2769.1140 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.0926 65.8372 57.1504 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 0.02 0.00 2 1 -0.02 -0.15 -0.02 0.02 0.17 0.02 -0.03 -0.18 -0.02 3 6 -0.01 0.00 0.01 -0.02 -0.03 0.04 0.02 0.02 -0.04 4 1 0.08 0.09 -0.14 0.28 0.34 -0.52 -0.28 -0.33 0.50 5 6 -0.01 0.00 0.01 0.02 -0.03 -0.04 0.02 -0.02 -0.04 6 1 0.08 -0.09 -0.14 -0.28 0.34 0.52 -0.28 0.33 0.50 7 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 8 1 -0.02 0.15 -0.02 -0.02 0.17 -0.02 -0.03 0.18 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 -0.04 11 1 0.02 0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 14 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 17 6 -0.02 0.04 0.04 0.00 0.00 0.00 0.00 0.01 0.01 18 1 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.21 0.44 -0.45 -0.01 -0.02 0.02 0.04 0.09 -0.09 20 1 0.21 -0.44 -0.45 0.01 -0.02 -0.02 0.04 -0.09 -0.09 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.923261668.828271815.09289 X 0.99938 0.00000 -0.03515 Y 0.00000 1.00000 0.00000 Z 0.03515 0.00000 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95335 1.08144 0.99430 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.9 (Joules/Mol) 112.09917 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.90 183.00 228.25 262.49 293.49 (Kelvin) 323.35 368.88 517.03 656.44 758.52 769.77 819.97 1000.92 1106.55 1119.62 1134.75 1185.67 1238.53 1240.44 1340.58 1360.45 1379.03 1395.63 1427.84 1435.05 1447.89 1491.69 1501.66 1509.84 1531.87 1570.62 1599.52 1641.21 1642.62 1679.64 1688.46 1712.63 1715.42 1728.58 1827.23 1837.24 1849.32 1852.27 1873.04 1878.21 1935.83 2006.33 2074.15 2240.69 2312.47 3817.36 3828.92 3849.47 3883.96 3937.97 3940.22 3940.43 3946.28 3954.08 3963.59 3968.89 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.656 94.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.344 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525836D-66 -66.279149 -152.613381 Total V=0 0.776279D+16 15.890018 36.588118 Vib (Bot) 0.119111D-79 -79.924048 -184.031922 Vib (Bot) 1 0.267311D+01 0.427016 0.983241 Vib (Bot) 2 0.160392D+01 0.205184 0.472453 Vib (Bot) 3 0.127488D+01 0.105470 0.242854 Vib (Bot) 4 0.109999D+01 0.041389 0.095301 Vib (Bot) 5 0.976010D+00 -0.010546 -0.024282 Vib (Bot) 6 0.878371D+00 -0.056322 -0.129686 Vib (Bot) 7 0.758930D+00 -0.119799 -0.275846 Vib (Bot) 8 0.510269D+00 -0.292201 -0.672817 Vib (Bot) 9 0.373951D+00 -0.427185 -0.983630 Vib (Bot) 10 0.304147D+00 -0.516916 -1.190244 Vib (Bot) 11 0.297523D+00 -0.526480 -1.212264 Vib (Bot) 12 0.270080D+00 -0.568508 -1.309039 Vib (V=0) 0.175840D+03 2.245119 5.169577 Vib (V=0) 1 0.321947D+01 0.507784 1.169215 Vib (V=0) 2 0.218005D+01 0.338467 0.779348 Vib (V=0) 3 0.186942D+01 0.271708 0.625631 Vib (V=0) 4 0.170830D+01 0.232563 0.535496 Vib (V=0) 5 0.159663D+01 0.203204 0.467895 Vib (V=0) 6 0.151071D+01 0.179181 0.412580 Vib (V=0) 7 0.140883D+01 0.148859 0.342760 Vib (V=0) 8 0.121440D+01 0.084364 0.194254 Vib (V=0) 9 0.112437D+01 0.050910 0.117224 Vib (V=0) 10 0.108524D+01 0.035526 0.081801 Vib (V=0) 11 0.108182D+01 0.034157 0.078649 Vib (V=0) 12 0.106828D+01 0.028685 0.066051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598852D+06 5.777320 13.302770 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000592 -0.000000165 0.000001140 2 1 -0.000000213 -0.000000157 -0.000000170 3 6 0.000000392 0.000000763 -0.000000528 4 1 -0.000000109 -0.000000001 -0.000000062 5 6 0.000000246 -0.000000691 -0.000000363 6 1 -0.000000082 0.000000004 -0.000000045 7 6 0.000000301 0.000000164 0.000000706 8 1 -0.000000040 0.000000039 -0.000000082 9 6 -0.000000279 -0.000000040 -0.000000017 10 1 -0.000000010 -0.000000013 0.000000002 11 1 -0.000000027 -0.000000010 0.000000013 12 6 -0.000000172 0.000000033 0.000000042 13 1 0.000000029 0.000000016 -0.000000015 14 1 -0.000000026 0.000000033 0.000000028 15 6 0.000000022 -0.000000027 0.000000013 16 6 -0.000000363 0.000001049 -0.000000337 17 6 -0.000000747 -0.000001007 -0.000000752 18 1 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Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 16:19:07 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=4,30=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_TSPM6.chk" --------- EX2_TSPM6 --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.198349743,1.3237786243,0.0255673294 H,0,0.350284645,0.25045967,0.1319123991 C,0,0.5951870004,1.9719286347,-1.1362993819 H,0,1.0597694642,1.4229642842,-1.9500744595 C,0,0.5977420863,3.3798633235,-1.1409673057 H,0,1.0643006026,3.9217306207,-1.958360128 C,0,0.203279698,4.0371384395,0.0165755742 H,0,0.3591010274,5.1105831896,0.1157958974 C,0,-0.8922316097,3.4565717468,0.878665262 H,0,-0.8337496714,3.8456025783,1.9120038431 H,0,-1.8633032116,3.822644869,0.4812073153 C,0,-0.8950334845,1.9140219786,0.8837773623 H,0,-0.8379520099,1.5316388039,1.9196724863 H,0,-1.8674336781,1.5488522584,0.4887436558 C,0,3.5954920023,2.6742417994,-0.000306302 C,0,1.809354127,3.3813856661,1.2730535561 C,0,1.8068232332,1.9820397039,1.2777005694 H,0,4.6394974946,2.6734698458,0.3370318051 H,0,1.4799370811,4.0990964334,1.9998351741 H,0,1.4748066252,1.2703622638,2.0092151902 H,0,3.4341824621,2.6709293616,-1.0862428464 O,0,2.9359798778,1.5130740814,0.5725215778 O,0,2.940198615,3.8415668729,0.564794136 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5101 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.142 calculate D2E/DX2 analytically ! ! R5 R(1,20) 2.3595 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.086 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.4079 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.086 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.3884 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.5101 calculate D2E/DX2 analytically ! ! R12 R(7,16) 2.142 calculate D2E/DX2 analytically ! ! R13 R(7,19) 2.3595 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R17 R(10,19) 2.3292 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.1057 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.1113 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0972 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.3994 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R26 R(16,23) 1.4115 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1237 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 115.5099 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 98.1059 calculate D2E/DX2 analytically ! ! A4 A(2,1,20) 79.6387 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 120.0058 calculate D2E/DX2 analytically ! ! A6 A(3,1,17) 97.5328 calculate D2E/DX2 analytically ! ! A7 A(3,1,20) 124.0218 calculate D2E/DX2 analytically ! ! A8 A(12,1,17) 95.2424 calculate D2E/DX2 analytically ! ! A9 A(12,1,20) 85.5702 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 120.8889 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 118.0434 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 120.147 calculate D2E/DX2 analytically ! ! A13 A(3,5,6) 120.1471 calculate D2E/DX2 analytically ! ! A14 A(3,5,7) 118.0433 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 120.8889 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 120.1236 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 120.0056 calculate D2E/DX2 analytically ! ! A18 A(5,7,16) 97.5333 calculate D2E/DX2 analytically ! ! A19 A(5,7,19) 124.0225 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 115.5098 calculate D2E/DX2 analytically ! ! A21 A(8,7,16) 98.1061 calculate D2E/DX2 analytically ! ! A22 A(8,7,19) 79.6388 calculate D2E/DX2 analytically ! ! A23 A(9,7,16) 95.2427 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 85.5704 calculate D2E/DX2 analytically ! ! A25 A(7,9,10) 111.0932 calculate D2E/DX2 analytically ! ! A26 A(7,9,11) 107.6438 calculate D2E/DX2 analytically ! ! A27 A(7,9,12) 112.8091 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.3412 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.4164 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 109.2086 calculate D2E/DX2 analytically ! ! A31 A(9,10,19) 97.2428 calculate D2E/DX2 analytically ! ! A32 A(1,12,9) 112.8091 calculate D2E/DX2 analytically ! ! A33 A(1,12,13) 111.0933 calculate D2E/DX2 analytically ! ! A34 A(1,12,14) 107.6438 calculate D2E/DX2 analytically ! ! A35 A(9,12,13) 110.4164 calculate D2E/DX2 analytically ! ! A36 A(9,12,14) 109.2086 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 105.3412 calculate D2E/DX2 analytically ! ! A38 A(18,15,21) 116.3555 calculate D2E/DX2 analytically ! ! A39 A(18,15,22) 108.0664 calculate D2E/DX2 analytically ! ! A40 A(18,15,23) 108.0664 calculate D2E/DX2 analytically ! ! A41 A(21,15,22) 108.7137 calculate D2E/DX2 analytically ! ! A42 A(21,15,23) 108.7138 calculate D2E/DX2 analytically ! ! A43 A(22,15,23) 106.4975 calculate D2E/DX2 analytically ! ! A44 A(7,16,17) 107.8622 calculate D2E/DX2 analytically ! ! A45 A(7,16,23) 101.9216 calculate D2E/DX2 analytically ! ! A46 A(17,16,19) 131.7534 calculate D2E/DX2 analytically ! ! A47 A(17,16,23) 109.217 calculate D2E/DX2 analytically ! ! A48 A(19,16,23) 111.5735 calculate D2E/DX2 analytically ! ! A49 A(1,17,16) 107.8617 calculate D2E/DX2 analytically ! ! A50 A(1,17,22) 101.9214 calculate D2E/DX2 analytically ! ! A51 A(16,17,20) 131.7539 calculate D2E/DX2 analytically ! ! A52 A(16,17,22) 109.2171 calculate D2E/DX2 analytically ! ! A53 A(20,17,22) 111.5737 calculate D2E/DX2 analytically ! ! A54 A(7,19,10) 55.1077 calculate D2E/DX2 analytically ! ! A55 A(10,19,16) 101.9219 calculate D2E/DX2 analytically ! ! A56 A(15,22,17) 107.1302 calculate D2E/DX2 analytically ! ! A57 A(15,23,16) 107.1302 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.024 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.0579 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -155.5362 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 35.4298 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 103.9314 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -65.1026 calculate D2E/DX2 analytically ! ! D7 D(20,1,3,4) 98.0708 calculate D2E/DX2 analytically ! ! D8 D(20,1,3,5) -70.9632 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,9) 169.692 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,13) 45.0929 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,14) -69.7575 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,9) -33.7141 calculate D2E/DX2 analytically ! ! D13 D(3,1,12,13) -158.3132 calculate D2E/DX2 analytically ! ! D14 D(3,1,12,14) 86.8364 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,9) 68.1156 calculate D2E/DX2 analytically ! ! D16 D(17,1,12,13) -56.4835 calculate D2E/DX2 analytically ! ! D17 D(17,1,12,14) -171.3339 calculate D2E/DX2 analytically ! ! D18 D(20,1,12,9) 93.3925 calculate D2E/DX2 analytically ! ! D19 D(20,1,12,13) -31.2066 calculate D2E/DX2 analytically ! ! D20 D(20,1,12,14) -146.057 calculate D2E/DX2 analytically ! ! D21 D(2,1,17,16) 179.2752 calculate D2E/DX2 analytically ! ! D22 D(2,1,17,22) 64.3474 calculate D2E/DX2 analytically ! ! D23 D(3,1,17,16) 57.2575 calculate D2E/DX2 analytically ! ! D24 D(3,1,17,22) -57.6702 calculate D2E/DX2 analytically ! ! D25 D(12,1,17,16) -63.987 calculate D2E/DX2 analytically ! ! D26 D(12,1,17,22) -178.9148 calculate D2E/DX2 analytically ! ! D27 D(1,3,5,6) 169.1186 calculate D2E/DX2 analytically ! ! D28 D(1,3,5,7) 0.0003 calculate D2E/DX2 analytically ! ! D29 D(4,3,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D30 D(4,3,5,7) -169.118 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,8) 169.0587 calculate D2E/DX2 analytically ! ! D32 D(3,5,7,9) -35.4303 calculate D2E/DX2 analytically ! ! D33 D(3,5,7,16) 65.1028 calculate D2E/DX2 analytically ! ! D34 D(3,5,7,19) 70.9635 calculate D2E/DX2 analytically ! ! D35 D(6,5,7,8) 0.0248 calculate D2E/DX2 analytically ! ! D36 D(6,5,7,9) 155.5358 calculate D2E/DX2 analytically ! ! D37 D(6,5,7,16) -103.931 calculate D2E/DX2 analytically ! ! D38 D(6,5,7,19) -98.0703 calculate D2E/DX2 analytically ! ! D39 D(5,7,9,10) 158.3134 calculate D2E/DX2 analytically ! ! D40 D(5,7,9,11) -86.8362 calculate D2E/DX2 analytically ! ! D41 D(5,7,9,12) 33.7143 calculate D2E/DX2 analytically ! ! D42 D(8,7,9,10) -45.0939 calculate D2E/DX2 analytically ! ! D43 D(8,7,9,11) 69.7566 calculate D2E/DX2 analytically ! ! D44 D(8,7,9,12) -169.6929 calculate D2E/DX2 analytically ! ! D45 D(16,7,9,10) 56.4828 calculate D2E/DX2 analytically ! ! D46 D(16,7,9,11) 171.3333 calculate D2E/DX2 analytically ! ! D47 D(16,7,9,12) -68.1162 calculate D2E/DX2 analytically ! ! D48 D(19,7,9,10) 31.2058 calculate D2E/DX2 analytically ! ! D49 D(19,7,9,11) 146.0563 calculate D2E/DX2 analytically ! ! D50 D(19,7,9,12) -93.3932 calculate D2E/DX2 analytically ! ! D51 D(5,7,16,17) -57.2576 calculate D2E/DX2 analytically ! ! D52 D(5,7,16,23) 57.6702 calculate D2E/DX2 analytically ! ! D53 D(8,7,16,17) -179.2752 calculate D2E/DX2 analytically ! ! D54 D(8,7,16,23) -64.3474 calculate D2E/DX2 analytically ! ! D55 D(9,7,16,17) 63.987 calculate D2E/DX2 analytically ! ! D56 D(9,7,16,23) 178.9148 calculate D2E/DX2 analytically ! ! D57 D(5,7,19,10) -139.8115 calculate D2E/DX2 analytically ! ! D58 D(8,7,19,10) 100.7078 calculate D2E/DX2 analytically ! ! D59 D(9,7,19,10) -16.2464 calculate D2E/DX2 analytically ! ! D60 D(7,9,10,19) -31.8358 calculate D2E/DX2 analytically ! ! D61 D(11,9,10,19) -148.1116 calculate D2E/DX2 analytically ! ! D62 D(12,9,10,19) 94.1038 calculate D2E/DX2 analytically ! ! D63 D(7,9,12,1) -0.0001 calculate D2E/DX2 analytically ! ! D64 D(7,9,12,13) 124.9683 calculate D2E/DX2 analytically ! ! D65 D(7,9,12,14) -119.6512 calculate D2E/DX2 analytically ! ! D66 D(10,9,12,1) -124.9684 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,14) 115.3805 calculate D2E/DX2 analytically ! ! D69 D(11,9,12,1) 119.6511 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,13) -115.3806 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,14) -0.0001 calculate D2E/DX2 analytically ! ! D72 D(9,10,19,7) 22.5828 calculate D2E/DX2 analytically ! ! D73 D(9,10,19,16) -25.2377 calculate D2E/DX2 analytically ! ! D74 D(18,15,22,17) 124.6475 calculate D2E/DX2 analytically ! ! D75 D(21,15,22,17) -108.2296 calculate D2E/DX2 analytically ! ! D76 D(23,15,22,17) 8.7466 calculate D2E/DX2 analytically ! ! D77 D(18,15,23,16) -124.6477 calculate D2E/DX2 analytically ! ! D78 D(21,15,23,16) 108.2293 calculate D2E/DX2 analytically ! ! D79 D(22,15,23,16) -8.7468 calculate D2E/DX2 analytically ! ! D80 D(7,16,17,1) 0.0 calculate D2E/DX2 analytically ! ! D81 D(7,16,17,20) -103.5702 calculate D2E/DX2 analytically ! ! D82 D(7,16,17,22) 110.0089 calculate D2E/DX2 analytically ! ! D83 D(19,16,17,1) 103.5715 calculate D2E/DX2 analytically ! ! D84 D(19,16,17,20) 0.0013 calculate D2E/DX2 analytically ! ! D85 D(19,16,17,22) -146.4196 calculate D2E/DX2 analytically ! ! D86 D(23,16,17,1) -110.0092 calculate D2E/DX2 analytically ! ! D87 D(23,16,17,20) 146.4206 calculate D2E/DX2 analytically ! ! D88 D(23,16,17,22) -0.0004 calculate D2E/DX2 analytically ! ! D89 D(17,16,19,10) -70.1319 calculate D2E/DX2 analytically ! ! D90 D(23,16,19,10) 144.0372 calculate D2E/DX2 analytically ! ! D91 D(7,16,23,15) -108.3978 calculate D2E/DX2 analytically ! ! D92 D(17,16,23,15) 5.5297 calculate D2E/DX2 analytically ! ! D93 D(19,16,23,15) 159.1886 calculate D2E/DX2 analytically ! ! D94 D(1,17,22,15) 108.3978 calculate D2E/DX2 analytically ! ! D95 D(16,17,22,15) -5.5292 calculate D2E/DX2 analytically ! ! D96 D(20,17,22,15) -159.1895 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 0.198350 1.323779 0.025567 2 1 0 0.350285 0.250460 0.131912 3 6 0 0.595187 1.971929 -1.136299 4 1 0 1.059769 1.422964 -1.950074 5 6 0 0.597742 3.379863 -1.140967 6 1 0 1.064301 3.921731 -1.958360 7 6 0 0.203280 4.037138 0.016576 8 1 0 0.359101 5.110583 0.115796 9 6 0 -0.892232 3.456572 0.878665 10 1 0 -0.833750 3.845603 1.912004 11 1 0 -1.863303 3.822645 0.481207 12 6 0 -0.895033 1.914022 0.883777 13 1 0 -0.837952 1.531639 1.919672 14 1 0 -1.867434 1.548852 0.488744 15 6 0 3.595492 2.674242 -0.000306 16 6 0 1.809354 3.381386 1.273054 17 6 0 1.806823 1.982040 1.277701 18 1 0 4.639497 2.673470 0.337032 19 1 0 1.479937 4.099096 1.999835 20 1 0 1.474807 1.270362 2.009215 21 1 0 3.434182 2.670929 -1.086243 22 8 0 2.935980 1.513074 0.572522 23 8 0 2.940199 3.841567 0.564794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089223 0.000000 3 C 1.388349 2.152160 0.000000 4 H 2.157555 2.492550 1.086015 0.000000 5 C 2.397457 3.387422 1.407945 2.167390 0.000000 6 H 3.381596 4.284541 2.167390 2.498784 1.086015 7 C 2.713379 3.791286 2.397458 3.381596 1.388350 8 H 3.791289 4.860158 3.387423 4.284541 2.152160 9 C 2.542823 3.518614 2.911471 3.993449 2.510940 10 H 3.314132 4.182788 3.852878 4.936622 3.403926 11 H 3.271445 4.216928 3.476443 4.495993 2.980646 12 C 1.510099 2.209877 2.510940 3.477515 2.911471 13 H 2.169046 2.499882 3.403925 4.311392 3.852878 14 H 2.129002 2.594499 2.980647 3.812112 3.476442 15 C 3.655817 4.052601 3.284137 3.434702 3.284131 16 C 2.895739 3.637827 3.043970 3.845237 2.701019 17 C 2.142039 2.536278 2.701029 3.359938 3.043968 18 H 4.652147 4.930558 4.361114 4.428213 4.361108 19 H 3.639037 4.424619 3.891396 4.789573 3.340689 20 H 2.359461 2.414336 3.340687 3.983907 3.891386 21 H 3.677166 4.105241 2.924210 2.818059 2.924205 22 O 2.798144 2.911040 2.934268 3.145119 3.447942 23 O 3.761351 4.448718 3.447948 3.963612 2.934262 6 7 8 9 10 6 H 0.000000 7 C 2.157556 0.000000 8 H 2.492549 1.089224 0.000000 9 C 3.477514 1.510100 2.209877 0.000000 10 H 4.311393 2.169047 2.499886 1.105692 0.000000 11 H 3.812109 2.129003 2.594492 1.111289 1.762863 12 C 3.993448 2.542824 3.518615 1.542561 2.189066 13 H 4.936622 3.314132 4.182792 2.189066 2.313980 14 H 4.495991 3.271447 4.216927 2.177717 2.892963 15 C 3.434695 3.655800 4.052588 4.639428 4.964594 16 C 3.359927 2.142014 2.536258 2.731256 2.758578 17 C 3.845235 2.895724 3.637816 3.101350 3.293605 18 H 4.428206 4.652130 4.930544 5.613078 5.814711 19 H 3.983908 2.359452 2.414329 2.701304 2.329189 20 H 4.789564 3.639017 4.424605 3.414751 3.459876 21 H 2.818055 3.677155 4.105232 4.816218 5.346455 22 O 3.963606 3.761333 4.448705 4.304197 4.630957 23 O 3.145112 2.798127 2.911025 3.864487 4.007203 11 12 13 14 15 11 H 0.000000 12 C 2.177717 0.000000 13 H 2.892963 1.105692 0.000000 14 H 2.273809 1.111289 1.762863 0.000000 15 C 5.599029 4.639435 4.964603 5.599038 0.000000 16 C 3.782875 3.101355 3.293616 4.182355 2.304731 17 C 4.182351 2.731269 2.758591 3.782892 2.304730 18 H 6.605135 5.613085 5.814721 6.605145 1.097153 19 H 3.682379 3.414765 3.459895 4.471245 3.241350 20 H 4.471234 2.701305 2.329192 3.682385 3.241352 21 H 5.643288 4.816222 5.346461 5.643295 1.097857 22 O 5.326873 3.864493 4.007209 4.804277 1.453065 23 O 4.804266 4.304205 4.630970 5.326880 1.453064 16 17 18 19 20 16 C 0.000000 17 C 1.399356 0.000000 18 H 3.063820 3.063817 0.000000 19 H 1.073236 2.260589 3.844496 0.000000 20 H 2.260592 1.073235 3.844500 2.828754 0.000000 21 H 2.951456 2.951457 1.865074 3.922068 3.922066 22 O 2.291423 1.411453 2.074595 3.293144 2.063498 23 O 1.411456 2.291422 2.074595 2.063499 3.293147 21 22 23 21 H 0.000000 22 O 2.083347 0.000000 23 O 2.083347 2.328509 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 0.990590 -1.356692 0.290985 2 1 0 0.836239 -2.430080 0.188908 3 6 0 0.600315 -0.703983 1.452523 4 1 0 0.138532 -1.249410 2.270260 5 6 0 0.600306 0.703962 1.452531 6 1 0 0.138520 1.249374 2.270276 7 6 0 0.990568 1.356688 0.290997 8 1 0 0.836212 2.430078 0.188939 9 6 0 2.081022 0.771291 -0.574232 10 1 0 2.018441 1.157004 -1.608574 11 1 0 3.054583 1.136920 -0.182498 12 6 0 2.081034 -0.771270 -0.574239 13 1 0 2.018458 -1.156976 -1.608584 14 1 0 3.054601 -1.136888 -0.182509 15 6 0 -2.403968 -0.000009 0.328130 16 6 0 -0.622496 0.699686 -0.955838 17 6 0 -0.622496 -0.699670 -0.955853 18 1 0 -3.449528 -0.000009 -0.004359 19 1 0 -0.295171 1.414390 -1.686516 20 1 0 -0.295156 -1.414364 -1.686534 21 1 0 -2.237625 -0.000019 1.413312 22 8 0 -1.749206 -1.164257 -0.243894 23 8 0 -1.749213 1.164253 -0.243873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533453 1.0814421 0.9942969 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.871944681356 -2.563775494228 0.549882640365 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 1.580262878485 -4.592185815717 0.356984031879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 1.134430334654 -1.330335237442 2.744870082503 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 0.261787195732 -2.361042748428 4.290170055492 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 1.134413758715 1.330294741391 2.744885465082 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.261764519113 2.360975020498 4.290199511472 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 1.871901710112 2.563768074149 0.549904346631 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.580212587594 4.592182215793 0.357042865019 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 3.932561465848 1.457528008689 -1.085141638454 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 3.814300062553 2.186421504713 -3.039763657729 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 5.772325731180 2.148468162884 -0.344871417132 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 3.932584355987 -1.457489415754 -1.085154485108 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.814333026734 -2.186367534121 -3.039782982289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 5.772360160346 -2.148407844811 -0.344891979287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -4.542841226698 -0.000016259101 0.620075393047 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -1.176347469418 1.322214160097 -1.806271621988 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -1.176347322790 -1.322185379576 -1.806301130655 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -6.518663560122 -0.000016889909 -0.008238060900 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -0.557791736548 2.672809943868 -3.187054146637 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -0.557764233557 -2.672761120047 -3.187087890187 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -4.228497730193 -0.000035265875 2.670772015165 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -3.305519811788 -2.200126241520 -0.460893031203 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.305534016702 2.200118889245 -0.460853550472 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1420609941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615377665531E-02 A.U. after 2 cycles NFock= 1 Conv=0.90D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.09D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.23D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.84D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 1 1 C 1S 0.07847 0.34276 -0.04739 0.07197 -0.02302 2 1PX -0.01942 0.03423 0.01568 -0.03921 0.12763 3 1PY 0.02806 0.10655 0.00219 0.03781 -0.01317 4 1PZ -0.00058 0.01494 0.00397 0.14891 -0.11337 5 2 H 1S 0.02763 0.10993 -0.02649 0.00901 -0.00930 6 3 C 1S 0.07833 0.31889 -0.02256 0.34736 -0.26093 7 1PX -0.00693 0.04182 0.00276 -0.00625 0.03271 8 1PY 0.01519 0.05627 0.01637 0.08246 -0.06031 9 1PZ -0.03269 -0.10650 0.01277 0.00626 -0.00111 10 4 H 1S 0.02534 0.09111 -0.01099 0.14480 -0.11111 11 5 C 1S 0.07833 0.31889 0.02256 0.34735 -0.26094 12 1PX -0.00693 0.04182 -0.00276 -0.00625 0.03271 13 1PY -0.01519 -0.05627 0.01637 -0.08246 0.06031 14 1PZ -0.03269 -0.10650 -0.01277 0.00626 -0.00111 15 6 H 1S 0.02534 0.09111 0.01099 0.14480 -0.11112 16 7 C 1S 0.07847 0.34277 0.04739 0.07195 -0.02304 17 1PX -0.01942 0.03423 -0.01568 -0.03921 0.12763 18 1PY -0.02806 -0.10655 0.00219 -0.03781 0.01317 19 1PZ -0.00058 0.01494 -0.00397 0.14891 -0.11337 20 8 H 1S 0.02763 0.10993 0.02649 0.00900 -0.00931 21 9 C 1S 0.05197 0.35854 0.01636 -0.16233 0.36132 22 1PX -0.01963 -0.06176 -0.00807 -0.01089 0.05265 23 1PY -0.00818 -0.05601 0.01026 0.02746 -0.06886 24 1PZ 0.00953 0.05334 0.00312 0.05528 -0.03079 25 10 H 1S 0.02106 0.13601 0.00917 -0.09986 0.16256 26 11 H 1S 0.01688 0.13861 0.00628 -0.06366 0.16933 27 12 C 1S 0.05196 0.35854 -0.01637 -0.16232 0.36134 28 1PX -0.01963 -0.06176 0.00807 -0.01089 0.05265 29 1PY 0.00818 0.05601 0.01025 -0.02746 0.06886 30 1PZ 0.00953 0.05334 -0.00312 0.05528 -0.03078 31 13 H 1S 0.02106 0.13601 -0.00917 -0.09986 0.16256 32 14 H 1S 0.01688 0.13861 -0.00628 -0.06365 0.16933 33 15 C 1S 0.32743 -0.12254 0.00000 0.32577 0.30503 34 1PX 0.15187 -0.02441 0.00000 -0.02602 -0.03262 35 1PY 0.00000 0.00000 0.24857 0.00000 0.00000 36 1PZ -0.11809 0.03799 0.00000 0.03216 0.00051 37 16 C 1S 0.29772 0.08228 0.15946 -0.34007 -0.26044 38 1PX -0.13708 0.09795 -0.12178 -0.00284 0.00100 39 1PY -0.07175 -0.01742 0.11267 0.07172 0.05843 40 1PZ 0.09574 -0.00357 0.07638 0.05882 0.00781 41 17 C 1S 0.29772 0.08228 -0.15946 -0.34007 -0.26044 42 1PX -0.13708 0.09795 0.12178 -0.00284 0.00100 43 1PY 0.07174 0.01742 0.11267 -0.07172 -0.05843 44 1PZ 0.09574 -0.00357 -0.07638 0.05881 0.00781 45 18 H 1S 0.09841 -0.04773 0.00000 0.15049 0.14913 46 19 H 1S 0.07465 0.05562 0.06660 -0.15761 -0.09794 47 20 H 1S 0.07465 0.05562 -0.06660 -0.15761 -0.09794 48 21 H 1S 0.10656 -0.03309 0.00000 0.16310 0.12540 49 22 O 1S 0.46980 -0.14655 -0.62342 0.04733 0.07252 50 1PX 0.06624 0.03277 -0.06257 -0.16024 -0.15766 51 1PY 0.21022 -0.05235 -0.08800 0.04660 0.05143 52 1PZ -0.02414 -0.00930 0.02665 0.13809 0.10542 53 23 O 1S 0.46979 -0.14655 0.62343 0.04733 0.07253 54 1PX 0.06624 0.03277 0.06257 -0.16025 -0.15766 55 1PY -0.21022 0.05235 -0.08800 -0.04661 -0.05143 56 1PZ -0.02414 -0.00930 -0.02665 0.13809 0.10542 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S -0.45039 -0.01733 -0.08679 0.05582 0.36695 2 1PX -0.02344 -0.03109 -0.02982 -0.18350 -0.01679 3 1PY 0.01793 0.00424 -0.00681 0.00336 -0.13521 4 1PZ -0.01943 -0.02971 -0.10397 0.23222 -0.02722 5 2 H 1S -0.21565 -0.00747 -0.02309 0.02652 0.25166 6 3 C 1S -0.22646 -0.04021 -0.13054 0.27365 -0.19909 7 1PX -0.03161 -0.01985 -0.01664 -0.02372 0.07301 8 1PY 0.16125 -0.00340 0.08821 -0.18280 -0.22224 9 1PZ 0.09485 -0.00558 0.01030 -0.01482 -0.21604 10 4 H 1S -0.10203 -0.01395 -0.07698 0.17633 -0.13886 11 5 C 1S 0.22646 -0.04021 0.13054 -0.27365 -0.19909 12 1PX 0.03161 -0.01985 0.01664 0.02372 0.07301 13 1PY 0.16125 0.00340 0.08820 -0.18280 0.22225 14 1PZ -0.09485 -0.00558 -0.01030 0.01482 -0.21603 15 6 H 1S 0.10203 -0.01395 0.07698 -0.17633 -0.13886 16 7 C 1S 0.45039 -0.01733 0.08678 -0.05582 0.36695 17 1PX 0.02345 -0.03109 0.02983 0.18350 -0.01679 18 1PY 0.01793 -0.00424 -0.00682 0.00336 0.13521 19 1PZ 0.01944 -0.02972 0.10397 -0.23222 -0.02722 20 8 H 1S 0.21565 -0.00747 0.02308 -0.02653 0.25166 21 9 C 1S 0.24940 -0.05802 0.00992 0.35333 -0.14471 22 1PX -0.06396 -0.03202 0.00619 0.02915 -0.16662 23 1PY 0.14715 0.00951 0.00649 0.19064 0.15115 24 1PZ 0.05247 -0.01772 0.03332 -0.03596 0.11407 25 10 H 1S 0.11794 -0.01046 -0.01816 0.21518 -0.09226 26 11 H 1S 0.11726 -0.04287 0.01536 0.19981 -0.09837 27 12 C 1S -0.24939 -0.05802 -0.00992 -0.35333 -0.14471 28 1PX 0.06396 -0.03202 -0.00618 -0.02915 -0.16662 29 1PY 0.14715 -0.00951 0.00649 0.19064 -0.15115 30 1PZ -0.05247 -0.01772 -0.03333 0.03596 0.11407 31 13 H 1S -0.11794 -0.01046 0.01816 -0.21518 -0.09226 32 14 H 1S -0.11725 -0.04287 -0.01536 -0.19981 -0.09838 33 15 C 1S 0.00002 0.44577 0.00000 0.00000 0.03931 34 1PX 0.00000 -0.09703 0.00000 0.00000 -0.02293 35 1PY -0.06681 0.00000 0.28198 0.06824 0.00000 36 1PZ 0.00000 0.08246 0.00000 0.00000 0.01775 37 16 C 1S 0.08323 0.24793 -0.34474 -0.06169 -0.04213 38 1PX 0.05075 0.12912 0.02467 0.01350 0.06121 39 1PY 0.05954 -0.21364 -0.23461 -0.04150 0.08078 40 1PZ 0.00332 -0.09960 0.04240 -0.01748 0.03662 41 17 C 1S -0.08325 0.24793 0.34475 0.06169 -0.04212 42 1PX -0.05075 0.12912 -0.02467 -0.01350 0.06121 43 1PY 0.05953 0.21364 -0.23461 -0.04150 -0.08078 44 1PZ -0.00332 -0.09959 -0.04240 0.01748 0.03661 45 18 H 1S 0.00001 0.23733 0.00000 0.00000 0.02863 46 19 H 1S 0.07485 0.10068 -0.25991 -0.02606 0.01403 47 20 H 1S -0.07486 0.10068 0.25991 0.02606 0.01404 48 21 H 1S 0.00001 0.23521 0.00000 0.00000 0.01923 49 22 O 1S 0.09228 -0.37004 -0.11794 -0.03478 0.03688 50 1PX -0.05372 -0.09855 0.30256 0.08126 -0.01436 51 1PY 0.02197 0.16918 -0.06443 -0.01491 -0.03688 52 1PZ 0.02391 0.07997 -0.23237 -0.04220 0.03673 53 23 O 1S -0.09228 -0.37004 0.11794 0.03478 0.03688 54 1PX 0.05370 -0.09854 -0.30256 -0.08126 -0.01437 55 1PY 0.02197 -0.16918 -0.06443 -0.01491 0.03688 56 1PZ -0.02390 0.07997 0.23236 0.04220 0.03674 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 1 1 C 1S 0.01961 0.00392 -0.05531 0.21926 -0.01727 2 1PX 0.04721 -0.08961 -0.03973 -0.04693 0.05518 3 1PY 0.14471 -0.18803 0.24657 -0.16944 0.00424 4 1PZ 0.05187 -0.04193 -0.07111 -0.13969 0.12708 5 2 H 1S -0.09547 0.13326 -0.17543 0.23892 -0.02351 6 3 C 1S -0.05638 -0.00351 -0.03818 -0.21858 -0.01550 7 1PX 0.08938 -0.15545 0.01923 0.04434 0.08019 8 1PY 0.03112 -0.11683 0.17269 0.12280 -0.05490 9 1PZ -0.16900 0.13710 -0.17107 -0.14089 -0.04034 10 4 H 1S -0.14207 0.14868 -0.16090 -0.23332 -0.03043 11 5 C 1S -0.05638 -0.00351 -0.03818 0.21858 -0.01550 12 1PX 0.08938 -0.15545 0.01924 -0.04434 0.08018 13 1PY -0.03112 0.11682 -0.17269 0.12280 0.05491 14 1PZ -0.16900 0.13710 -0.17107 0.14089 -0.04034 15 6 H 1S -0.14207 0.14868 -0.16091 0.23332 -0.03042 16 7 C 1S 0.01961 0.00392 -0.05530 -0.21926 -0.01727 17 1PX 0.04721 -0.08961 -0.03973 0.04693 0.05518 18 1PY -0.14471 0.18803 -0.24657 -0.16945 -0.00424 19 1PZ 0.05187 -0.04192 -0.07111 0.13969 0.12708 20 8 H 1S -0.09547 0.13326 -0.17542 -0.23892 -0.02350 21 9 C 1S 0.00591 0.01753 -0.00521 0.17285 0.00364 22 1PX -0.00577 0.06965 -0.17210 0.17833 0.25754 23 1PY -0.06730 0.07304 -0.13840 0.06653 -0.01839 24 1PZ 0.14642 -0.15187 -0.00251 -0.06942 0.26320 25 10 H 1S -0.11125 0.11453 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0.00000 1.12671 34 1PX 0.00000 0.00000 0.00000 0.96819 35 1PY 0.00000 0.00000 0.00000 0.00000 0.68782 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.00383 37 16 C 1S 0.00000 1.12965 38 1PX 0.00000 0.00000 0.88918 39 1PY 0.00000 0.00000 0.00000 0.97598 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.99906 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.12965 42 1PX 0.00000 0.88918 43 1PY 0.00000 0.00000 0.97598 44 1PZ 0.00000 0.00000 0.00000 0.99906 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.87190 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 19 H 1S 0.82533 47 20 H 1S 0.00000 0.82533 48 21 H 1S 0.00000 0.00000 0.87367 49 22 O 1S 0.00000 0.00000 0.00000 1.85724 50 1PX 0.00000 0.00000 0.00000 0.00000 1.45280 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.40151 52 1PZ 0.00000 1.71433 53 23 O 1S 0.00000 0.00000 1.85724 54 1PX 0.00000 0.00000 0.00000 1.45280 55 1PY 0.00000 0.00000 0.00000 0.00000 1.40150 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.71434 Gross orbital populations: 1 1 1 C 1S 1.12079 2 1PX 0.95948 3 1PY 1.04872 4 1PZ 0.96767 5 2 H 1S 0.86794 6 3 C 1S 1.10352 7 1PX 1.05082 8 1PY 1.00040 9 1PZ 1.01973 10 4 H 1S 0.85669 11 5 C 1S 1.10352 12 1PX 1.05082 13 1PY 1.00040 14 1PZ 1.01973 15 6 H 1S 0.85669 16 7 C 1S 1.12079 17 1PX 0.95948 18 1PY 1.04872 19 1PZ 0.96767 20 8 H 1S 0.86794 21 9 C 1S 1.08631 22 1PX 1.07751 23 1PY 1.00093 24 1PZ 1.09980 25 10 H 1S 0.87074 26 11 H 1S 0.85782 27 12 C 1S 1.08631 28 1PX 1.07751 29 1PY 1.00093 30 1PZ 1.09980 31 13 H 1S 0.87074 32 14 H 1S 0.85782 33 15 C 1S 1.12671 34 1PX 0.96819 35 1PY 0.68782 36 1PZ 1.00383 37 16 C 1S 1.12965 38 1PX 0.88918 39 1PY 0.97598 40 1PZ 0.99906 41 17 C 1S 1.12965 42 1PX 0.88918 43 1PY 0.97598 44 1PZ 0.99906 45 18 H 1S 0.87190 46 19 H 1S 0.82533 47 20 H 1S 0.82533 48 21 H 1S 0.87367 49 22 O 1S 1.85724 50 1PX 1.45280 51 1PY 1.40151 52 1PZ 1.71433 53 23 O 1S 1.85724 54 1PX 1.45280 55 1PY 1.40150 56 1PZ 1.71434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096663 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867941 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174465 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856688 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174470 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856688 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.096658 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867942 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.264555 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870737 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857822 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870737 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857822 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786552 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993861 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993863 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871904 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825330 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825329 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873671 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425874 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425877 Mulliken charges: 1 1 C -0.096663 2 H 0.132059 3 C -0.174465 4 H 0.143312 5 C -0.174470 6 H 0.143312 7 C -0.096658 8 H 0.132058 9 C -0.264555 10 H 0.129263 11 H 0.142178 12 C -0.264553 13 H 0.129263 14 H 0.142178 15 C 0.213448 16 C 0.006139 17 C 0.006137 18 H 0.128096 19 H 0.174670 20 H 0.174671 21 H 0.126329 22 O -0.425874 23 O -0.425877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035396 3 C -0.031154 5 C -0.031157 7 C 0.035400 9 C 0.006887 12 C 0.006888 15 C 0.467874 16 C 0.180809 17 C 0.180808 22 O -0.425874 23 O -0.425877 APT charges: 1 1 C -0.033801 2 H 0.123987 3 C -0.220550 4 H 0.156506 5 C -0.220562 6 H 0.156507 7 C -0.033794 8 H 0.123989 9 C -0.275292 10 H 0.120272 11 H 0.137795 12 C -0.275291 13 H 0.120273 14 H 0.137795 15 C 0.387587 16 C 0.147574 17 C 0.147585 18 H 0.104250 19 H 0.159957 20 H 0.159954 21 H 0.060218 22 O -0.592455 23 O -0.592450 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.090186 3 C -0.064044 5 C -0.064055 7 C 0.090194 9 C -0.017224 12 C -0.017223 15 C 0.552055 16 C 0.307531 17 C 0.307540 22 O -0.592455 23 O -0.592450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0000 Z= -0.8205 Tot= 1.4153 N-N= 3.821420609941D+02 E-N=-6.880767017719D+02 KE=-3.752892312170D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023684 2 O -1.086770 -1.118408 3 O -1.057416 -0.868342 4 O -0.964275 -0.969616 5 O -0.953676 -0.967473 6 O -0.944924 -0.984037 7 O -0.867809 -0.803185 8 O -0.801064 -0.735997 9 O -0.787717 -0.817656 10 O -0.765504 -0.794924 11 O -0.658267 -0.633347 12 O -0.634236 -0.606765 13 O -0.621557 -0.602765 14 O -0.602479 -0.640956 15 O -0.583670 -0.555583 16 O -0.567807 -0.543473 17 O -0.552639 -0.507343 18 O -0.528806 -0.499504 19 O -0.502932 -0.527583 20 O -0.499279 -0.494000 21 O -0.493850 -0.487796 22 O -0.486209 -0.342748 23 O -0.463798 -0.415813 24 O -0.461721 -0.470802 25 O -0.443940 -0.403946 26 O -0.429387 -0.448086 27 O -0.423917 -0.445393 28 O -0.388793 -0.382053 29 O -0.308446 -0.370856 30 O -0.298955 -0.302328 31 V 0.016327 -0.300422 32 V 0.017881 -0.285182 33 V 0.061142 -0.190745 34 V 0.083465 -0.151132 35 V 0.089343 -0.257395 36 V 0.113459 -0.133734 37 V 0.143963 -0.214548 38 V 0.148815 -0.227470 39 V 0.162428 -0.159871 40 V 0.168107 -0.154087 41 V 0.173745 -0.219008 42 V 0.184887 -0.270748 43 V 0.185583 -0.196645 44 V 0.188629 -0.267244 45 V 0.192293 -0.245691 46 V 0.199760 -0.226002 47 V 0.207498 -0.259822 48 V 0.208362 -0.240236 49 V 0.212162 -0.257049 50 V 0.217983 -0.270277 51 V 0.219138 -0.261652 52 V 0.227082 -0.263243 53 V 0.230031 -0.261825 54 V 0.236029 -0.243489 55 V 0.239533 -0.246723 56 V 0.241072 -0.215540 Total kinetic energy from orbitals=-3.752892312170D+01 Exact polarizability: 83.330 0.000 86.560 2.898 0.000 76.886 Approx polarizability: 57.130 0.000 83.074 0.861 0.000 68.595 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 --- -935.9997 -2.3434 -1.4025 -0.0126 0.0690 0.6914 Low frequencies --- 3.1619 77.0771 127.1927 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3981471 6.6532740 9.7256073 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 -- -935.9997 77.0771 127.1927 Red. masses -- 6.6531 3.9371 4.6135 Frc consts -- 3.4342 0.0138 0.0440 IR Inten -- 0.6422 0.0854 0.2471 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.07 0.24 -0.16 0.06 0.01 0.20 -0.10 0.16 2 1 0.03 -0.02 0.00 -0.26 0.07 0.04 0.18 -0.09 0.14 3 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 0.05 -0.04 0.05 4 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 0.05 -0.01 0.08 5 6 0.03 0.11 -0.06 0.09 0.12 -0.01 -0.05 -0.04 -0.05 6 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 -0.05 -0.01 -0.08 7 6 0.23 0.07 0.24 0.16 0.06 -0.01 -0.20 -0.10 -0.16 8 1 0.03 0.02 0.00 0.26 0.07 -0.04 -0.18 -0.09 -0.14 9 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 -0.13 -0.06 -0.12 10 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 -0.22 -0.23 -0.17 11 1 0.03 -0.02 -0.06 0.09 -0.07 -0.24 -0.17 0.16 -0.20 12 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 0.13 -0.06 0.12 13 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 0.22 -0.23 0.17 14 1 0.03 0.02 -0.06 -0.09 -0.07 0.24 0.17 0.16 0.20 15 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 0.02 0.00 16 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 0.04 0.12 0.08 17 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 -0.04 0.12 -0.08 18 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 0.04 0.00 19 1 0.28 0.13 0.30 -0.08 0.18 0.15 -0.16 0.12 -0.03 20 1 0.28 -0.13 0.30 0.08 0.18 -0.15 0.16 0.12 0.03 21 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 -0.11 0.00 22 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 0.01 0.06 -0.11 23 8 0.00 0.01 0.01 -0.03 -0.06 0.16 -0.01 0.06 0.11 4 5 6 A A A Frequencies -- 158.6419 182.4387 203.9826 Red. masses -- 2.9488 2.2860 3.5200 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2254 0.0945 7.8005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 -0.05 -0.01 -0.08 -0.01 0.00 0.07 2 1 -0.05 0.00 -0.05 -0.07 0.00 -0.15 -0.04 0.01 0.09 3 6 -0.14 0.00 -0.06 -0.05 -0.07 -0.04 0.13 0.00 0.12 4 1 -0.20 0.00 -0.10 -0.12 -0.09 -0.09 0.25 0.00 0.19 5 6 -0.14 0.00 -0.06 0.05 -0.07 0.04 0.13 0.00 0.12 6 1 -0.20 0.00 -0.10 0.12 -0.09 0.09 0.25 0.00 0.19 7 6 -0.05 0.00 -0.03 0.05 -0.01 0.08 -0.01 0.00 0.07 8 1 -0.05 0.00 -0.05 0.07 0.00 0.15 -0.04 -0.01 0.09 9 6 0.01 0.00 0.05 -0.09 0.01 -0.10 -0.08 0.00 -0.02 10 1 0.09 0.00 0.05 -0.39 -0.13 -0.14 -0.17 0.00 -0.02 11 1 -0.02 0.00 0.13 -0.03 0.17 -0.40 -0.05 0.00 -0.10 12 6 0.01 0.00 0.05 0.09 0.01 0.10 -0.08 0.00 -0.02 13 1 0.09 0.00 0.05 0.39 -0.13 0.14 -0.17 0.00 -0.02 14 1 -0.02 0.00 0.13 0.03 0.17 0.40 -0.05 0.00 -0.10 15 6 0.22 0.00 0.21 0.00 0.03 0.00 0.11 0.00 0.08 16 6 -0.01 0.00 -0.09 -0.04 0.02 -0.03 0.02 0.00 0.00 17 6 -0.01 0.00 -0.09 0.04 0.02 0.03 0.02 0.00 0.00 18 1 0.12 0.00 0.54 0.00 -0.06 0.00 -0.01 0.00 0.47 19 1 -0.04 0.00 -0.10 0.02 0.04 0.01 0.08 0.00 0.02 20 1 -0.04 0.00 -0.10 -0.02 0.04 -0.01 0.08 0.00 0.02 21 1 0.56 0.00 0.16 0.00 0.13 0.00 0.52 0.00 0.02 22 8 0.05 0.01 0.00 0.07 0.02 0.10 -0.10 0.01 -0.19 23 8 0.05 -0.01 0.00 -0.07 0.02 -0.10 -0.10 -0.01 -0.19 7 8 9 A A A Frequencies -- 224.7422 256.3814 359.3576 Red. masses -- 4.4990 4.4622 2.9002 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0085 6.4278 2.7751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 0.08 0.01 -0.08 -0.11 0.02 -0.06 2 1 0.06 0.04 -0.06 0.08 0.01 -0.12 -0.27 0.05 -0.14 3 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 0.15 0.00 0.05 4 1 -0.05 -0.01 -0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 5 6 0.02 0.00 0.02 0.04 0.00 -0.09 0.15 0.00 0.05 6 1 0.05 -0.01 0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 7 6 0.01 0.04 0.04 0.08 -0.01 -0.08 -0.11 -0.02 -0.06 8 1 -0.06 0.04 0.06 0.08 -0.01 -0.12 -0.27 -0.05 -0.14 9 6 -0.06 0.11 -0.08 0.22 0.00 0.08 0.01 0.00 0.10 10 1 -0.28 0.01 -0.10 0.39 0.00 0.08 0.21 0.01 0.09 11 1 -0.03 0.24 -0.29 0.15 0.00 0.26 -0.06 -0.01 0.30 12 6 0.06 0.11 0.08 0.22 0.00 0.08 0.01 0.00 0.10 13 1 0.28 0.01 0.10 0.39 0.00 0.08 0.21 -0.01 0.09 14 1 0.03 0.24 0.29 0.15 0.00 0.26 -0.06 0.01 0.30 15 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 16 6 0.07 -0.17 -0.01 -0.08 0.00 0.09 -0.10 -0.01 -0.15 17 6 -0.07 -0.17 0.01 -0.08 0.00 0.09 -0.10 0.01 -0.15 18 1 0.00 0.30 0.00 -0.16 0.00 0.29 0.02 0.00 -0.10 19 1 0.13 -0.24 -0.05 -0.06 -0.01 0.09 -0.12 0.01 -0.14 20 1 -0.13 -0.24 0.05 -0.06 0.01 0.09 -0.12 -0.01 -0.14 21 1 0.00 -0.07 0.00 0.11 0.00 0.06 -0.08 0.00 -0.01 22 8 -0.24 -0.02 -0.12 -0.19 0.01 -0.06 0.03 -0.01 0.04 23 8 0.24 -0.02 0.12 -0.19 -0.01 -0.06 0.03 0.01 0.04 10 11 12 A A A Frequencies -- 456.2487 527.1986 535.0186 Red. masses -- 2.5006 5.0155 4.4469 Frc consts -- 0.3067 0.8213 0.7500 IR Inten -- 0.5446 1.2001 1.6809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.05 -0.11 -0.03 0.11 0.00 0.05 -0.08 2 1 -0.07 0.01 -0.02 -0.06 -0.01 -0.08 -0.17 0.07 -0.05 3 6 0.19 -0.02 0.08 -0.02 -0.14 0.17 0.13 0.11 -0.06 4 1 0.56 -0.08 0.25 0.12 -0.04 0.30 0.28 0.02 -0.01 5 6 -0.19 -0.02 -0.08 0.02 -0.14 -0.17 -0.13 0.11 0.06 6 1 -0.56 -0.08 -0.25 -0.12 -0.04 -0.30 -0.28 0.02 0.01 7 6 0.07 0.02 0.05 0.11 -0.03 -0.11 0.00 0.05 0.08 8 1 0.07 0.01 0.02 0.06 -0.01 0.08 0.17 0.07 0.05 9 6 0.00 -0.03 -0.01 0.16 0.18 -0.12 -0.06 -0.09 0.04 10 1 -0.12 -0.05 -0.01 0.19 0.13 -0.14 -0.20 -0.11 0.03 11 1 0.05 -0.02 -0.14 0.19 0.14 -0.17 -0.02 -0.06 -0.09 12 6 0.00 -0.03 0.01 -0.16 0.18 0.12 0.06 -0.09 -0.04 13 1 0.12 -0.05 0.01 -0.19 0.13 0.14 0.20 -0.11 -0.03 14 1 -0.05 -0.02 0.14 -0.19 0.14 0.17 0.02 -0.06 0.09 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.09 0.01 -0.08 0.12 0.01 0.13 0.21 -0.01 0.23 17 6 0.09 0.01 0.08 -0.12 0.01 -0.13 -0.21 -0.01 -0.23 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 19 1 -0.02 0.03 -0.01 0.14 0.05 0.16 0.28 0.05 0.29 20 1 0.02 0.03 0.01 -0.14 0.05 -0.16 -0.28 0.05 -0.29 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.02 0.02 -0.03 0.02 -0.03 0.05 0.01 -0.05 0.08 23 8 0.02 0.02 0.03 -0.02 -0.03 -0.05 -0.01 -0.05 -0.08 13 14 15 A A A Frequencies -- 569.9053 695.6779 769.0905 Red. masses -- 5.8601 6.8215 1.2592 Frc consts -- 1.1214 1.9451 0.4388 IR Inten -- 3.3539 0.4104 16.3301 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.34 0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 2 1 0.03 0.33 -0.03 0.04 -0.03 0.05 0.05 -0.04 0.02 3 6 -0.10 0.03 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 4 1 -0.10 -0.19 0.05 0.03 0.01 0.02 0.08 0.02 0.04 5 6 -0.10 -0.03 0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 -0.10 0.19 0.05 0.03 -0.01 0.02 0.08 -0.02 0.04 7 6 0.04 -0.34 0.02 0.00 0.02 0.01 0.00 0.04 0.00 8 1 0.03 -0.33 -0.03 0.04 0.03 0.05 0.05 0.04 0.02 9 6 0.15 -0.04 -0.12 -0.01 0.00 0.01 0.05 0.00 0.08 10 1 -0.07 0.04 -0.08 -0.03 -0.01 0.00 -0.36 -0.26 -0.02 11 1 0.13 0.12 -0.23 0.00 0.00 -0.02 0.10 0.25 -0.35 12 6 0.15 0.04 -0.12 -0.01 0.00 0.01 0.05 0.00 0.08 13 1 -0.07 -0.04 -0.08 -0.02 0.01 0.00 -0.36 0.26 -0.02 14 1 0.13 -0.12 -0.23 0.00 0.00 -0.02 0.10 -0.25 -0.35 15 6 -0.01 0.00 0.01 -0.22 0.00 0.18 0.00 0.00 0.00 16 6 -0.06 0.00 -0.09 0.14 -0.03 -0.13 -0.01 0.02 -0.02 17 6 -0.06 0.00 -0.09 0.14 0.03 -0.13 -0.01 -0.02 -0.02 18 1 -0.01 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 0.00 19 1 -0.12 0.02 -0.10 -0.16 0.32 0.08 -0.20 -0.07 -0.20 20 1 -0.12 -0.02 -0.10 -0.16 -0.32 0.08 -0.20 0.07 -0.20 21 1 -0.02 0.00 0.01 -0.43 0.00 0.22 0.00 0.00 0.00 22 8 -0.01 0.00 0.01 0.00 0.37 0.00 -0.01 -0.01 0.00 23 8 -0.01 0.00 0.01 0.00 -0.37 0.00 -0.01 0.01 0.00 16 17 18 A A A Frequencies -- 778.1733 788.6948 824.0803 Red. masses -- 5.5401 1.1473 2.2539 Frc consts -- 1.9766 0.4205 0.9018 IR Inten -- 1.1534 50.1191 16.0453 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.02 0.02 -0.02 0.01 0.03 0.11 0.03 2 1 -0.27 0.13 -0.23 0.40 -0.09 0.25 -0.22 0.16 -0.19 3 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 -0.02 -0.06 0.12 4 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 -0.19 -0.02 0.03 5 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 0.02 -0.06 -0.12 6 1 0.10 -0.04 0.01 0.40 0.06 0.20 0.19 -0.02 -0.03 7 6 -0.04 0.07 -0.02 0.02 0.02 0.01 -0.03 0.11 -0.03 8 1 0.27 0.13 0.23 0.40 0.09 0.25 0.22 0.16 0.19 9 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 -0.04 0.01 10 1 0.05 -0.04 0.00 0.11 0.07 0.01 0.11 -0.05 0.00 11 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 -0.15 -0.05 0.22 12 6 0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 -0.04 -0.01 13 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 -0.11 -0.05 0.00 14 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 0.15 -0.05 -0.22 15 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 16 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 -0.08 -0.07 0.04 17 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 0.08 -0.07 -0.04 18 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 19 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 0.26 0.10 0.36 20 1 -0.16 0.26 0.13 -0.11 0.01 -0.10 -0.26 0.10 -0.36 21 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 -0.16 -0.14 0.09 0.00 -0.01 0.01 0.01 0.03 -0.01 23 8 0.16 -0.14 -0.09 0.00 0.01 0.01 -0.01 0.03 0.01 19 20 21 A A A Frequencies -- 860.8193 862.1471 931.7522 Red. masses -- 1.3660 1.1624 1.6622 Frc consts -- 0.5964 0.5091 0.8503 IR Inten -- 18.4842 13.9892 1.7899 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.01 0.03 -0.02 0.02 0.01 -0.08 0.01 2 1 0.18 -0.11 0.14 0.10 -0.04 0.10 -0.49 0.03 -0.27 3 6 0.01 0.04 -0.04 0.05 0.01 0.04 0.11 0.04 -0.03 4 1 0.02 0.05 -0.02 -0.35 0.05 -0.15 -0.26 0.07 -0.21 5 6 -0.01 0.04 0.04 0.05 -0.01 0.04 -0.11 0.04 0.03 6 1 -0.02 0.05 0.02 -0.35 -0.05 -0.15 0.26 0.07 0.21 7 6 -0.01 -0.07 -0.01 0.03 0.02 0.02 -0.01 -0.08 -0.01 8 1 -0.18 -0.11 -0.14 0.10 0.04 0.11 0.49 0.03 0.27 9 6 0.02 0.02 -0.01 -0.02 0.01 -0.02 0.02 0.03 -0.06 10 1 0.02 0.02 -0.02 0.08 0.11 0.03 0.16 0.07 -0.05 11 1 0.01 0.05 -0.03 0.01 -0.14 0.08 -0.04 0.06 0.08 12 6 -0.02 0.02 0.01 -0.02 -0.01 -0.02 -0.02 0.03 0.06 13 1 -0.02 0.02 0.02 0.08 -0.11 0.03 -0.16 0.07 0.05 14 1 -0.01 0.06 0.03 0.01 0.14 0.08 0.04 0.06 -0.08 15 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 6 -0.06 0.01 -0.02 0.00 0.02 -0.01 -0.01 -0.02 -0.01 17 6 0.06 0.01 0.02 0.00 -0.02 -0.01 0.01 -0.02 0.01 18 1 0.00 0.06 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 1 0.40 0.26 0.43 -0.35 -0.16 -0.36 -0.04 -0.01 -0.02 20 1 -0.40 0.26 -0.43 -0.35 0.16 -0.36 0.04 -0.01 0.02 21 1 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 23 8 0.03 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 945.5585 958.4768 970.0098 Red. masses -- 1.4368 1.4857 2.0522 Frc consts -- 0.7569 0.8042 1.1377 IR Inten -- 0.0781 0.0000 56.4908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.05 0.00 0.04 -0.01 0.00 0.00 0.00 2 1 0.46 -0.05 0.22 0.22 -0.02 0.16 0.03 -0.01 0.03 3 6 0.07 0.01 -0.01 0.10 -0.02 0.06 0.00 0.00 0.01 4 1 -0.24 0.01 -0.18 -0.50 0.01 -0.25 -0.01 0.00 0.00 5 6 0.06 -0.01 -0.01 -0.10 -0.02 -0.06 0.00 0.00 -0.01 6 1 -0.24 -0.01 -0.18 0.50 0.01 0.25 0.01 0.00 0.00 7 6 -0.03 -0.06 -0.05 0.00 0.04 0.01 0.00 0.00 0.00 8 1 0.46 0.05 0.22 -0.22 -0.02 -0.16 -0.03 -0.01 -0.03 9 6 -0.04 -0.06 0.05 0.05 -0.01 0.05 0.00 0.00 0.01 10 1 -0.05 -0.16 0.00 -0.18 -0.05 0.03 -0.04 0.01 0.02 11 1 -0.08 0.08 0.03 0.14 -0.04 -0.20 0.02 -0.01 -0.02 12 6 -0.04 0.06 0.05 -0.05 -0.01 -0.05 0.00 0.00 -0.01 13 1 -0.05 0.16 0.00 0.18 -0.05 -0.03 0.04 0.01 -0.02 14 1 -0.08 -0.08 0.03 -0.14 -0.04 0.20 -0.02 -0.01 0.02 15 6 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.22 0.00 16 6 -0.01 0.01 -0.02 0.01 0.01 0.00 -0.04 0.01 0.02 17 6 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.04 0.01 -0.02 18 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.63 0.00 19 1 0.12 0.17 0.20 0.02 -0.01 -0.01 -0.39 0.30 0.14 20 1 0.12 -0.17 0.20 -0.02 -0.01 0.01 0.39 0.30 -0.14 21 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 22 8 -0.01 -0.01 0.01 0.00 0.01 0.00 0.01 -0.12 0.00 23 8 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 -0.12 0.00 25 26 27 A A A Frequencies -- 992.4019 997.4083 1006.3345 Red. masses -- 1.4932 2.3956 1.6744 Frc consts -- 0.8665 1.4042 0.9991 IR Inten -- 0.7627 4.0103 0.6906 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.10 -0.07 0.02 0.03 -0.06 0.05 2 1 0.01 0.01 -0.05 -0.03 -0.13 0.44 -0.33 0.02 -0.13 3 6 0.00 0.00 0.00 0.01 0.02 0.04 -0.05 0.01 0.03 4 1 0.02 -0.01 -0.01 -0.17 0.13 0.03 0.01 0.18 0.17 5 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.05 0.01 -0.03 6 1 0.02 0.01 -0.01 -0.17 -0.13 0.03 -0.02 0.18 -0.17 7 6 0.01 -0.01 0.00 -0.10 0.07 0.02 -0.03 -0.06 -0.05 8 1 0.01 -0.01 -0.05 -0.03 0.13 0.44 0.33 0.02 0.13 9 6 -0.01 -0.02 0.01 0.11 0.15 -0.08 0.01 0.01 0.14 10 1 -0.01 -0.02 0.01 0.08 0.12 -0.06 -0.42 0.12 0.16 11 1 -0.01 -0.02 0.01 0.04 0.22 -0.06 0.08 0.12 -0.20 12 6 -0.01 0.02 0.01 0.11 -0.15 -0.08 -0.01 0.01 -0.14 13 1 -0.01 0.02 0.01 0.07 -0.12 -0.06 0.42 0.12 -0.16 14 1 -0.01 0.02 0.01 0.04 -0.22 -0.06 -0.08 0.12 0.20 15 6 0.12 0.00 0.14 0.05 0.00 0.01 0.00 -0.01 0.00 16 6 -0.02 0.00 0.01 -0.01 0.02 -0.04 -0.02 -0.01 0.00 17 6 -0.02 0.00 0.01 -0.01 -0.02 -0.04 0.02 -0.01 0.00 18 1 0.31 0.00 -0.64 0.08 0.00 -0.14 0.00 -0.04 0.00 19 1 0.02 -0.07 -0.04 0.08 0.20 0.18 0.01 0.01 0.03 20 1 0.02 0.07 -0.04 0.08 -0.20 0.18 -0.01 0.01 -0.03 21 1 -0.63 0.00 0.19 -0.12 0.00 0.03 0.00 0.05 0.00 22 8 -0.02 0.00 -0.05 -0.03 -0.02 0.01 -0.01 0.01 0.00 23 8 -0.02 0.00 -0.05 -0.03 0.02 0.01 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1036.7789 1043.7051 1049.3952 Red. masses -- 1.1222 1.7906 2.1143 Frc consts -- 0.7107 1.1492 1.3718 IR Inten -- 4.8448 35.4757 12.8427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.13 0.08 0.03 2 1 0.03 -0.01 0.03 -0.09 0.03 -0.11 -0.14 0.12 -0.19 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.06 4 1 -0.01 0.00 0.00 0.04 -0.02 0.01 0.19 -0.29 -0.13 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.06 6 1 0.01 0.00 0.00 0.04 0.02 0.01 -0.19 -0.29 0.13 7 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.13 0.08 -0.03 8 1 -0.03 -0.01 -0.03 -0.09 -0.03 -0.11 0.14 0.12 0.19 9 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.13 -0.01 -0.01 10 1 0.01 0.01 0.00 -0.02 0.04 0.03 0.01 -0.27 -0.10 11 1 -0.01 0.00 0.02 0.04 -0.11 -0.01 0.22 -0.11 -0.25 12 6 0.01 0.00 0.00 -0.01 0.01 0.01 -0.13 -0.01 0.01 13 1 -0.01 0.01 0.00 -0.02 -0.04 0.03 -0.01 -0.27 0.10 14 1 0.01 0.00 -0.02 0.04 0.11 -0.01 -0.22 -0.11 0.25 15 6 0.00 0.02 0.00 0.18 0.00 -0.14 0.00 0.05 0.00 16 6 -0.02 0.00 0.03 0.00 0.03 0.01 0.00 -0.02 -0.04 17 6 0.02 0.00 -0.03 0.00 -0.03 0.01 0.00 -0.02 0.04 18 1 0.00 -0.56 0.00 0.15 0.00 -0.15 0.00 -0.14 0.00 19 1 -0.17 0.09 0.04 -0.41 0.42 0.21 0.11 0.04 0.08 20 1 0.17 0.09 -0.04 -0.41 -0.42 0.21 -0.11 0.04 -0.08 21 1 0.00 0.77 0.00 0.13 0.00 -0.11 0.00 0.10 0.00 22 8 -0.04 -0.02 -0.01 -0.05 0.05 0.03 0.02 -0.01 -0.03 23 8 0.04 -0.02 0.01 -0.05 -0.05 0.03 -0.02 -0.01 0.03 31 32 33 A A A Frequencies -- 1064.7062 1091.6394 1111.7230 Red. masses -- 3.9903 2.7108 1.7734 Frc consts -- 2.6651 1.9033 1.2914 IR Inten -- 0.2493 21.4328 15.6115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.03 -0.01 0.01 0.01 0.08 -0.01 2 1 0.06 -0.03 0.02 0.13 -0.03 -0.02 -0.15 0.06 0.37 3 6 0.01 0.00 0.03 0.00 -0.03 0.02 0.02 0.07 -0.08 4 1 -0.08 0.14 0.08 -0.04 0.01 0.03 0.07 0.02 -0.08 5 6 -0.01 0.00 -0.03 0.00 0.03 0.02 0.02 -0.07 -0.08 6 1 0.08 0.14 -0.08 -0.04 -0.01 0.03 0.07 -0.02 -0.08 7 6 0.04 -0.02 0.01 -0.03 0.01 0.01 0.01 -0.08 -0.01 8 1 -0.06 -0.03 -0.02 0.13 0.03 -0.02 -0.15 -0.06 0.37 9 6 -0.05 0.00 0.02 0.02 0.00 -0.04 -0.02 0.06 0.06 10 1 -0.03 0.08 0.04 0.15 -0.21 -0.12 -0.26 0.34 0.17 11 1 -0.08 0.07 0.07 -0.18 0.34 0.13 0.12 -0.20 -0.07 12 6 0.05 0.00 -0.02 0.02 0.00 -0.04 -0.02 -0.06 0.06 13 1 0.03 0.08 -0.04 0.15 0.21 -0.12 -0.26 -0.34 0.17 14 1 0.08 0.07 -0.07 -0.18 -0.34 0.13 0.12 0.20 -0.07 15 6 0.00 0.21 0.00 0.10 0.00 -0.10 0.02 0.00 -0.02 16 6 0.18 -0.02 -0.18 -0.13 -0.03 0.11 -0.06 -0.01 0.04 17 6 -0.18 -0.02 0.18 -0.13 0.03 0.11 -0.06 0.01 0.04 18 1 0.00 -0.56 0.00 0.09 0.00 -0.10 0.02 0.00 -0.03 19 1 0.38 0.09 0.09 0.04 -0.34 -0.11 0.09 -0.13 -0.01 20 1 -0.38 0.09 -0.09 0.04 0.34 -0.11 0.09 0.13 -0.01 21 1 0.00 0.03 0.00 0.22 0.00 -0.10 0.07 0.00 -0.03 22 8 0.13 -0.05 -0.11 0.06 0.14 -0.02 0.03 0.05 -0.01 23 8 -0.13 -0.05 0.11 0.06 -0.14 -0.02 0.03 -0.05 -0.01 34 35 36 A A A Frequencies -- 1140.6979 1141.6791 1167.4068 Red. masses -- 1.3702 1.1135 2.5707 Frc consts -- 1.0505 0.8551 2.0641 IR Inten -- 4.6087 1.6781 184.5534 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.02 -0.02 0.00 -0.01 0.01 0.01 0.01 2 1 -0.25 0.06 0.26 -0.05 -0.01 0.08 -0.06 0.01 0.07 3 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 0.02 -0.01 4 1 0.08 -0.11 -0.09 0.00 -0.01 -0.01 0.01 0.06 0.03 5 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 6 1 0.08 0.11 -0.09 0.00 -0.01 0.01 0.01 -0.06 0.03 7 6 0.07 -0.05 0.02 0.02 0.00 0.01 0.01 -0.01 0.01 8 1 -0.25 -0.06 0.26 0.05 -0.01 -0.08 -0.06 -0.01 0.07 9 6 -0.05 0.04 0.00 0.03 0.00 0.06 -0.01 -0.02 0.00 10 1 0.13 -0.26 -0.11 0.09 -0.42 -0.11 0.05 -0.06 -0.02 11 1 -0.23 0.33 0.21 -0.18 0.50 0.11 0.00 0.00 -0.03 12 6 -0.05 -0.04 0.00 -0.03 0.00 -0.06 -0.01 0.02 0.00 13 1 0.13 0.26 -0.11 -0.09 -0.42 0.11 0.05 0.06 -0.02 14 1 -0.23 -0.33 0.21 0.18 0.50 -0.11 0.00 0.00 -0.03 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.13 0.00 -0.10 16 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.07 17 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 -0.07 18 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.03 0.00 0.07 19 1 -0.15 0.06 -0.03 -0.01 -0.01 -0.02 0.47 -0.38 -0.22 20 1 -0.15 -0.06 -0.03 0.01 -0.01 0.02 0.47 0.38 -0.22 21 1 -0.03 0.00 0.01 0.00 0.01 0.00 -0.07 0.00 -0.04 22 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 0.04 0.11 23 8 -0.01 0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 0.11 37 38 39 A A A Frequencies -- 1173.5368 1190.3414 1192.2776 Red. masses -- 1.2153 1.0331 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0089 0.0073 3.4727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 -0.01 0.01 0.02 0.00 -0.01 0.00 2 1 -0.04 0.04 0.02 -0.30 0.00 0.49 0.03 -0.01 -0.05 3 6 0.00 0.04 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 4 1 -0.07 0.61 0.30 0.05 -0.31 -0.16 -0.01 0.06 0.03 5 6 0.00 -0.04 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 6 1 -0.07 -0.61 0.30 -0.05 -0.31 0.16 0.01 0.06 -0.03 7 6 0.00 -0.03 0.03 0.01 0.01 -0.02 0.00 -0.01 0.00 8 1 -0.04 -0.04 0.02 0.30 0.00 -0.49 -0.03 -0.01 0.05 9 6 0.01 -0.06 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 -0.03 0.18 0.06 0.01 0.00 0.00 11 1 -0.05 0.05 0.05 -0.03 0.06 -0.01 0.01 -0.01 -0.01 12 6 0.01 0.06 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.03 0.18 -0.06 -0.01 0.00 0.00 14 1 -0.05 -0.05 0.05 0.03 0.06 0.01 -0.01 -0.01 0.01 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.04 0.00 16 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.05 0.06 0.04 17 6 0.01 0.00 0.00 0.00 0.01 0.00 0.05 0.06 -0.04 18 1 -0.01 0.00 0.01 0.00 0.02 0.00 0.00 0.35 0.00 19 1 -0.07 0.03 0.00 0.06 -0.03 -0.01 0.37 -0.39 -0.20 20 1 -0.07 -0.03 0.00 -0.06 -0.03 0.01 -0.37 -0.39 0.20 21 1 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.42 0.00 22 8 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.03 -0.05 -0.03 23 8 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.05 0.03 40 41 42 A A A Frequencies -- 1201.4233 1269.9907 1276.9483 Red. masses -- 1.1077 1.1119 1.5411 Frc consts -- 0.9420 1.0567 1.4805 IR Inten -- 1.8898 15.8611 4.4432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.02 0.03 -0.02 2 1 0.19 0.01 -0.24 -0.04 -0.01 0.06 0.18 0.02 -0.20 3 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 4 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.15 0.10 5 6 0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 6 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.15 0.10 7 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.03 -0.02 8 1 0.19 -0.01 -0.24 0.04 -0.01 -0.06 0.18 -0.02 -0.20 9 6 0.00 0.04 0.00 0.04 0.04 -0.04 -0.01 0.15 0.00 10 1 -0.23 0.37 0.14 -0.46 -0.18 -0.07 -0.24 -0.34 -0.14 11 1 -0.19 0.34 0.17 -0.07 -0.21 0.44 0.02 -0.30 0.28 12 6 0.00 -0.04 0.00 -0.04 0.04 0.04 -0.01 -0.15 0.00 13 1 -0.23 -0.37 0.14 0.46 -0.18 0.07 -0.24 0.34 -0.14 14 1 -0.19 -0.34 0.17 0.07 -0.21 -0.44 0.02 0.30 0.28 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.09 19 1 -0.04 0.00 -0.03 0.02 -0.01 0.00 0.04 -0.01 0.00 20 1 -0.04 0.00 -0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 21 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 22 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1285.3413 1287.3929 1301.8306 Red. masses -- 1.4489 1.1223 1.5250 Frc consts -- 1.4104 1.0959 1.5228 IR Inten -- 39.2035 2.5304 9.8509 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 2 1 0.15 0.02 -0.17 -0.02 0.00 0.03 0.08 0.00 -0.14 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.01 4 1 -0.02 0.13 0.08 0.01 -0.02 -0.01 0.03 -0.19 -0.11 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 6 1 -0.02 -0.13 0.08 0.01 0.02 -0.01 -0.03 -0.19 0.11 7 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 8 1 0.15 -0.02 -0.17 -0.02 0.00 0.03 -0.08 0.00 0.14 9 6 -0.08 0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.45 0.09 0.01 0.02 0.02 0.01 -0.06 0.06 0.03 11 1 0.09 0.15 -0.40 0.00 0.02 -0.03 -0.04 0.06 0.04 12 6 -0.08 -0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.45 -0.09 0.01 0.02 -0.02 0.01 0.06 0.06 -0.03 14 1 0.09 -0.15 -0.40 0.00 -0.02 -0.03 0.04 0.06 -0.04 15 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 -0.13 0.00 16 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.04 17 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 -0.05 0.04 18 1 0.00 0.00 0.01 -0.17 0.00 0.67 0.00 0.60 0.00 19 1 0.01 0.00 0.01 -0.04 0.02 0.02 -0.11 0.13 0.08 20 1 0.01 0.00 0.01 -0.04 -0.02 0.02 0.11 0.13 -0.08 21 1 -0.01 0.00 0.00 -0.71 0.00 0.07 0.00 0.58 0.00 22 8 0.00 0.00 0.00 0.02 -0.01 -0.02 0.05 0.03 -0.03 23 8 0.00 0.00 0.00 0.02 0.01 -0.02 -0.05 0.03 0.03 46 47 48 A A A Frequencies -- 1305.4209 1345.4706 1394.4709 Red. masses -- 1.3634 1.8489 4.6165 Frc consts -- 1.3689 1.9720 5.2891 IR Inten -- 2.3028 17.2340 35.7105 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.06 -0.05 -0.05 0.05 0.12 -0.08 -0.04 2 1 -0.20 0.01 0.31 -0.03 -0.03 0.00 -0.09 -0.01 -0.21 3 6 0.01 -0.06 -0.03 0.00 0.03 0.01 -0.03 0.18 0.07 4 1 -0.06 0.40 0.23 0.02 -0.19 -0.11 -0.06 0.03 -0.03 5 6 -0.01 -0.06 0.03 0.00 0.03 -0.01 -0.03 -0.18 0.07 6 1 0.06 0.40 -0.23 -0.02 -0.19 0.11 -0.06 -0.03 -0.03 7 6 -0.05 0.02 0.06 0.05 -0.05 -0.05 0.12 0.08 -0.04 8 1 0.20 0.01 -0.31 0.03 -0.03 0.00 -0.09 0.01 -0.21 9 6 0.00 0.03 -0.01 -0.11 0.11 0.09 -0.02 -0.02 0.00 10 1 0.12 -0.14 -0.07 0.15 -0.42 -0.15 -0.09 0.10 0.04 11 1 0.08 -0.14 -0.08 0.17 -0.38 -0.10 -0.13 0.18 0.13 12 6 0.00 0.03 0.01 0.11 0.11 -0.09 -0.02 0.02 0.00 13 1 -0.12 -0.14 0.07 -0.15 -0.42 0.15 -0.09 -0.10 0.04 14 1 -0.08 -0.14 0.08 -0.17 -0.38 0.10 -0.13 -0.18 0.13 15 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 16 6 0.03 -0.02 -0.02 0.00 0.00 0.00 -0.09 0.30 -0.03 17 6 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.09 -0.30 -0.03 18 1 0.00 0.24 0.00 0.00 -0.01 0.00 -0.03 0.00 0.03 19 1 -0.06 0.07 0.04 0.01 -0.01 -0.01 0.42 0.10 0.01 20 1 0.06 0.07 -0.04 -0.01 -0.01 0.01 0.42 -0.10 0.01 21 1 0.00 0.23 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 22 8 0.02 0.02 -0.01 0.00 0.00 0.00 0.02 0.03 0.00 23 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.02 -0.03 0.00 49 50 51 A A A Frequencies -- 1441.6115 1557.3624 1607.2490 Red. masses -- 3.4399 8.7818 7.9798 Frc consts -- 4.2120 12.5491 12.1453 IR Inten -- 1.2819 17.1166 5.9544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 0.20 -0.11 0.13 0.19 -0.16 0.15 0.33 2 1 0.23 0.06 -0.38 -0.05 0.09 0.09 0.09 0.14 -0.06 3 6 0.04 0.21 -0.09 0.06 -0.34 -0.18 0.12 -0.19 -0.33 4 1 0.11 -0.20 -0.29 0.07 -0.05 -0.02 0.03 0.32 0.05 5 6 0.04 -0.21 -0.09 0.06 0.34 -0.18 -0.12 -0.19 0.33 6 1 0.11 0.20 -0.29 0.07 0.05 -0.02 -0.03 0.32 -0.05 7 6 -0.12 -0.02 0.20 -0.11 -0.13 0.19 0.16 0.15 -0.33 8 1 0.23 -0.06 -0.38 -0.05 -0.09 0.09 -0.09 0.14 0.06 9 6 0.03 0.01 -0.03 0.02 0.02 -0.01 -0.04 -0.01 0.04 10 1 0.14 -0.13 -0.07 0.12 -0.11 -0.04 -0.16 0.10 0.04 11 1 0.06 -0.09 -0.06 0.07 -0.10 -0.08 -0.03 0.05 0.06 12 6 0.03 -0.01 -0.03 0.02 -0.02 -0.01 0.04 -0.01 -0.04 13 1 0.14 0.13 -0.07 0.12 0.11 -0.04 0.16 0.10 -0.04 14 1 0.06 0.09 -0.06 0.07 0.10 -0.08 0.03 0.05 -0.06 15 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 16 6 0.01 -0.01 0.00 0.01 0.36 0.02 -0.02 -0.01 0.00 17 6 0.01 0.01 0.00 0.01 -0.36 0.02 0.02 -0.01 0.00 18 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 19 1 -0.04 0.00 -0.01 0.11 0.09 -0.22 0.05 0.01 0.04 20 1 -0.04 0.00 -0.01 0.11 -0.09 -0.22 -0.05 0.01 -0.04 21 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2026 2661.2389 2675.5178 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5035 25.0316 69.6828 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 10 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 0.42 11 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.17 12 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 0.17 0.42 14 1 0.48 -0.18 0.16 0.00 0.00 0.00 0.48 -0.19 0.17 15 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.61 0.00 -0.15 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 0.00 0.00 0.00 -0.08 0.00 -0.77 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4887 2737.0274 2738.5906 Red. masses -- 1.0403 1.0584 1.0651 Frc consts -- 4.4667 4.6714 4.7064 IR Inten -- 28.9532 1.0350 25.6476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 -0.01 2 1 0.00 0.00 0.00 0.05 0.32 0.04 0.08 0.51 0.05 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 4 1 0.00 0.00 0.01 -0.03 -0.04 0.06 -0.06 -0.07 0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 6 1 0.00 0.00 0.01 0.03 -0.04 -0.06 0.06 -0.07 -0.11 7 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 0.01 8 1 0.00 0.00 0.00 -0.05 0.32 -0.04 -0.08 0.52 -0.05 9 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 10 1 0.00 0.00 -0.01 0.03 -0.16 0.43 -0.02 0.09 -0.26 11 1 0.00 0.00 0.00 -0.35 -0.13 -0.15 0.20 0.07 0.08 12 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.02 -0.01 13 1 0.00 0.00 -0.01 -0.03 -0.16 -0.43 0.02 0.09 0.26 14 1 0.00 0.00 0.00 0.35 -0.13 0.15 -0.20 0.07 -0.08 15 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 17 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 18 1 0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.01 -0.02 -0.04 -0.08 0.08 -0.09 -0.18 0.18 20 1 0.01 -0.01 -0.02 0.04 -0.08 -0.08 0.09 -0.18 -0.18 21 1 -0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7368 2742.8050 2748.2251 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6277 4.7458 4.7802 IR Inten -- 39.2999 9.6927 204.9332 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 0.02 0.00 2 1 -0.03 -0.17 -0.02 0.09 0.63 0.07 -0.04 -0.28 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.06 -0.08 0.11 0.02 0.02 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.06 0.08 0.11 -0.02 0.02 0.03 7 6 0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 0.02 0.00 8 1 -0.03 0.17 -0.02 0.09 -0.63 0.07 0.04 -0.28 0.03 9 6 0.03 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.04 -0.18 0.49 0.01 -0.04 0.12 0.00 -0.01 0.04 11 1 -0.39 -0.14 -0.16 -0.08 -0.03 -0.04 -0.02 -0.01 -0.01 12 6 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.04 0.18 0.49 0.01 0.04 0.12 0.00 -0.01 -0.04 14 1 -0.39 0.14 -0.16 -0.08 0.03 -0.04 0.02 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.04 -0.03 17 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.01 0.06 0.13 -0.13 -0.21 -0.42 0.43 20 1 0.00 -0.01 -0.01 0.06 -0.13 -0.13 0.21 -0.42 -0.43 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8392 2758.5169 2769.1140 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.0926 65.8372 57.1504 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 0.02 0.00 2 1 -0.02 -0.15 -0.02 0.02 0.17 0.02 -0.03 -0.18 -0.02 3 6 -0.01 0.00 0.01 -0.02 -0.03 0.04 0.02 0.02 -0.04 4 1 0.08 0.09 -0.14 0.28 0.34 -0.52 -0.28 -0.33 0.50 5 6 -0.01 0.00 0.01 0.02 -0.03 -0.04 0.02 -0.02 -0.04 6 1 0.08 -0.09 -0.14 -0.28 0.34 0.52 -0.28 0.33 0.50 7 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 8 1 -0.02 0.15 -0.02 -0.02 0.17 -0.02 -0.03 0.18 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 -0.04 11 1 0.02 0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 14 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 17 6 -0.02 0.04 0.04 0.00 0.00 0.00 0.00 0.01 0.01 18 1 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.21 0.44 -0.45 -0.01 -0.02 0.02 0.04 0.09 -0.09 20 1 0.21 -0.44 -0.45 0.01 -0.02 -0.02 0.04 -0.09 -0.09 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.923261668.828271815.09289 X 0.99938 0.00000 -0.03515 Y 0.00000 1.00000 0.00000 Z 0.03515 0.00000 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95335 1.08144 0.99430 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.9 (Joules/Mol) 112.09917 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.90 183.00 228.25 262.49 293.49 (Kelvin) 323.35 368.88 517.03 656.44 758.52 769.77 819.97 1000.92 1106.55 1119.62 1134.75 1185.67 1238.53 1240.44 1340.58 1360.45 1379.03 1395.63 1427.84 1435.05 1447.89 1491.69 1501.66 1509.84 1531.87 1570.62 1599.52 1641.21 1642.62 1679.64 1688.46 1712.63 1715.42 1728.58 1827.23 1837.24 1849.32 1852.27 1873.04 1878.21 1935.83 2006.33 2074.15 2240.69 2312.47 3817.36 3828.92 3849.47 3883.96 3937.97 3940.22 3940.43 3946.28 3954.08 3963.59 3968.89 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.656 94.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.344 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525836D-66 -66.279149 -152.613381 Total V=0 0.776279D+16 15.890018 36.588118 Vib (Bot) 0.119111D-79 -79.924048 -184.031922 Vib (Bot) 1 0.267311D+01 0.427016 0.983241 Vib (Bot) 2 0.160392D+01 0.205184 0.472453 Vib (Bot) 3 0.127488D+01 0.105470 0.242854 Vib (Bot) 4 0.109999D+01 0.041389 0.095301 Vib (Bot) 5 0.976010D+00 -0.010546 -0.024282 Vib (Bot) 6 0.878371D+00 -0.056322 -0.129686 Vib (Bot) 7 0.758930D+00 -0.119799 -0.275846 Vib (Bot) 8 0.510269D+00 -0.292201 -0.672817 Vib (Bot) 9 0.373951D+00 -0.427185 -0.983630 Vib (Bot) 10 0.304147D+00 -0.516916 -1.190244 Vib (Bot) 11 0.297523D+00 -0.526480 -1.212264 Vib (Bot) 12 0.270080D+00 -0.568508 -1.309039 Vib (V=0) 0.175840D+03 2.245119 5.169577 Vib (V=0) 1 0.321947D+01 0.507784 1.169215 Vib (V=0) 2 0.218005D+01 0.338467 0.779348 Vib (V=0) 3 0.186942D+01 0.271708 0.625631 Vib (V=0) 4 0.170830D+01 0.232563 0.535496 Vib (V=0) 5 0.159663D+01 0.203204 0.467895 Vib (V=0) 6 0.151071D+01 0.179181 0.412580 Vib (V=0) 7 0.140883D+01 0.148859 0.342760 Vib (V=0) 8 0.121440D+01 0.084364 0.194254 Vib (V=0) 9 0.112437D+01 0.050910 0.117224 Vib (V=0) 10 0.108524D+01 0.035526 0.081801 Vib (V=0) 11 0.108182D+01 0.034157 0.078649 Vib (V=0) 12 0.106828D+01 0.028685 0.066051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598852D+06 5.777320 13.302770 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000593 -0.000000166 0.000001141 2 1 -0.000000212 -0.000000156 -0.000000169 3 6 0.000000392 0.000000763 -0.000000528 4 1 -0.000000109 -0.000000001 -0.000000062 5 6 0.000000244 -0.000000691 -0.000000364 6 1 -0.000000082 0.000000004 -0.000000045 7 6 0.000000301 0.000000163 0.000000707 8 1 -0.000000040 0.000000039 -0.000000082 9 6 -0.000000279 -0.000000040 -0.000000017 10 1 -0.000000010 -0.000000013 0.000000002 11 1 -0.000000027 -0.000000010 0.000000013 12 6 -0.000000172 0.000000033 0.000000043 13 1 0.000000029 0.000000017 -0.000000015 14 1 -0.000000026 0.000000033 0.000000028 15 6 0.000000022 -0.000000026 0.000000014 16 6 -0.000000367 0.000001051 -0.000000341 17 6 -0.000000743 -0.000001007 -0.000000748 18 1 0.000000000 -0.000000004 -0.000000008 19 1 0.000000101 0.000000011 0.000000150 20 1 0.000000006 -0.000000007 0.000000253 21 1 -0.000000002 0.000000002 -0.000000003 22 8 0.000000296 0.000000000 -0.000000034 23 8 0.000000086 0.000000005 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001141 RMS 0.000000339 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000752 RMS 0.000000117 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 --- -0.08306 0.00089 0.00187 0.00316 0.00491 Eigenvalues --- 0.00729 0.00934 0.00962 0.01165 0.01357 Eigenvalues --- 0.01614 0.01669 0.01840 0.01919 0.02234 Eigenvalues --- 0.02451 0.02663 0.02709 0.02980 0.03100 Eigenvalues --- 0.03493 0.04362 0.04844 0.04963 0.05101 Eigenvalues --- 0.05180 0.05633 0.05701 0.06460 0.06728 Eigenvalues --- 0.07133 0.07468 0.08532 0.08930 0.09794 Eigenvalues --- 0.10226 0.10383 0.10814 0.12703 0.18944 Eigenvalues --- 0.21059 0.21955 0.22516 0.23478 0.23880 Eigenvalues --- 0.24785 0.25146 0.25176 0.26386 0.26528 Eigenvalues --- 0.26808 0.27564 0.28173 0.29423 0.30625 Eigenvalues --- 0.31881 0.32375 0.33749 0.35918 0.41911 Eigenvalues --- 0.48626 0.50811 0.57490 Eigenvectors required to have negative eigenvalues: R4 R12 D87 R13 D81 1 -0.52476 -0.48994 -0.19376 -0.18581 -0.18278 D85 D96 R5 D83 R24 1 0.17286 0.17256 -0.16269 0.15865 0.15574 Angle between quadratic step and forces= 86.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R2 2.62360 0.00000 0.00000 0.00000 0.00000 2.62360 R3 2.85367 0.00000 0.00000 0.00000 0.00000 2.85367 R4 4.04787 0.00000 0.00000 -0.00002 -0.00002 4.04785 R5 4.45873 0.00000 0.00000 -0.00001 -0.00001 4.45873 R6 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R7 2.66063 0.00000 0.00000 0.00000 0.00000 2.66063 R8 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R9 2.62360 0.00000 0.00000 0.00000 0.00000 2.62360 R10 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R11 2.85368 0.00000 0.00000 0.00000 0.00000 2.85367 R12 4.04782 0.00000 0.00000 0.00003 0.00003 4.04785 R13 4.45872 0.00000 0.00000 0.00001 0.00001 4.45873 R14 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R15 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R16 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R17 4.40153 0.00000 0.00000 0.00000 0.00000 4.40153 R18 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R19 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R20 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R21 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R22 2.74590 0.00000 0.00000 0.00000 0.00000 2.74589 R23 2.74589 0.00000 0.00000 0.00000 0.00000 2.74589 R24 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R25 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R26 2.66726 0.00000 0.00000 0.00000 0.00000 2.66726 R27 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R28 2.66726 0.00000 0.00000 0.00000 0.00000 2.66726 A1 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A2 2.01603 0.00000 0.00000 0.00000 0.00000 2.01603 A3 1.71227 0.00000 0.00000 0.00000 0.00000 1.71228 A4 1.38996 0.00000 0.00000 0.00000 0.00000 1.38996 A5 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A6 1.70227 0.00000 0.00000 0.00000 0.00000 1.70227 A7 2.16459 0.00000 0.00000 0.00000 0.00000 2.16459 A8 1.66229 0.00000 0.00000 0.00000 0.00000 1.66230 A9 1.49348 0.00000 0.00000 0.00000 0.00000 1.49348 A10 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A11 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A12 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A13 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A14 2.06024 0.00000 0.00000 0.00000 0.00000 2.06025 A15 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A16 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A17 2.09449 0.00000 0.00000 0.00000 0.00000 2.09450 A18 1.70228 0.00000 0.00000 -0.00001 -0.00001 1.70227 A19 2.16460 0.00000 0.00000 -0.00001 -0.00001 2.16459 A20 2.01603 0.00000 0.00000 0.00000 0.00000 2.01603 A21 1.71227 0.00000 0.00000 0.00000 0.00000 1.71228 A22 1.38996 0.00000 0.00000 0.00000 0.00000 1.38996 A23 1.66230 0.00000 0.00000 0.00000 0.00000 1.66230 A24 1.49349 0.00000 0.00000 0.00000 0.00000 1.49348 A25 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A26 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A27 1.96889 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0.00000 0.00000 0.00000 2.29954 A47 1.90620 0.00000 0.00000 0.00000 0.00000 1.90620 A48 1.94732 0.00000 0.00000 0.00000 0.00000 1.94733 A49 1.88254 0.00000 0.00000 0.00000 0.00000 1.88255 A50 1.77886 0.00000 0.00000 0.00000 0.00000 1.77887 A51 2.29954 0.00000 0.00000 0.00000 0.00000 2.29954 A52 1.90620 0.00000 0.00000 0.00000 0.00000 1.90620 A53 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A54 0.96181 0.00000 0.00000 0.00000 0.00000 0.96181 A55 1.77887 0.00000 0.00000 0.00001 0.00001 1.77888 A56 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A57 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 D1 -0.00042 0.00000 0.00000 -0.00001 -0.00001 -0.00043 D2 -2.95062 0.00000 0.00000 -0.00001 -0.00001 -2.95063 D3 -2.71462 0.00000 0.00000 0.00000 0.00000 -2.71462 D4 0.61837 0.00000 0.00000 0.00000 0.00000 0.61837 D5 1.81394 0.00000 0.00000 0.00000 0.00000 1.81394 D6 -1.13625 0.00000 0.00000 0.00000 0.00000 -1.13626 D7 1.71166 0.00000 0.00000 0.00000 0.00000 1.71166 D8 -1.23854 0.00000 0.00000 0.00000 0.00000 -1.23855 D9 2.96168 0.00000 0.00000 0.00001 0.00001 2.96170 D10 0.78702 0.00000 0.00000 0.00001 0.00001 0.78703 D11 -1.21750 0.00000 0.00000 0.00001 0.00001 -1.21749 D12 -0.58842 0.00000 0.00000 0.00000 0.00000 -0.58842 D13 -2.76309 0.00000 0.00000 0.00000 0.00000 -2.76308 D14 1.51558 0.00000 0.00000 0.00000 0.00000 1.51558 D15 1.18884 0.00000 0.00000 0.00001 0.00001 1.18885 D16 -0.98582 0.00000 0.00000 0.00001 0.00001 -0.98582 D17 -2.99034 0.00000 0.00000 0.00001 0.00001 -2.99033 D18 1.63001 0.00000 0.00000 0.00001 0.00001 1.63001 D19 -0.54466 0.00000 0.00000 0.00001 0.00001 -0.54465 D20 -2.54918 0.00000 0.00000 0.00001 0.00001 -2.54917 D21 3.12894 0.00000 0.00000 0.00000 0.00000 3.12894 D22 1.12307 0.00000 0.00000 0.00000 0.00000 1.12307 D23 0.99933 0.00000 0.00000 0.00000 0.00000 0.99933 D24 -1.00654 0.00000 0.00000 0.00000 0.00000 -1.00654 D25 -1.11678 0.00000 0.00000 0.00000 0.00000 -1.11678 D26 -3.12265 0.00000 0.00000 0.00000 0.00000 -3.12265 D27 2.95168 0.00000 0.00000 0.00000 0.00000 2.95167 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.95167 0.00000 0.00000 -0.00001 -0.00001 -2.95167 D31 2.95063 0.00000 0.00000 0.00000 0.00000 2.95063 D32 -0.61838 0.00000 0.00000 0.00001 0.00001 -0.61837 D33 1.13626 0.00000 0.00000 0.00000 0.00000 1.13626 D34 1.23855 0.00000 0.00000 0.00000 0.00000 1.23855 D35 0.00043 0.00000 0.00000 -0.00001 -0.00001 0.00043 D36 2.71461 0.00000 0.00000 0.00000 0.00000 2.71462 D37 -1.81394 0.00000 0.00000 0.00000 0.00000 -1.81394 D38 -1.71165 0.00000 0.00000 -0.00001 -0.00001 -1.71166 D39 2.76309 0.00000 0.00000 -0.00001 -0.00001 2.76308 D40 -1.51558 0.00000 0.00000 -0.00001 -0.00001 -1.51558 D41 0.58843 0.00000 0.00000 -0.00001 -0.00001 0.58842 D42 -0.78704 0.00000 0.00000 0.00001 0.00001 -0.78703 D43 1.21748 0.00000 0.00000 0.00000 0.00000 1.21749 D44 -2.96170 0.00000 0.00000 0.00001 0.00001 -2.96169 D45 0.98581 0.00000 0.00000 0.00001 0.00001 0.98582 D46 2.99033 0.00000 0.00000 0.00000 0.00000 2.99033 D47 -1.18885 0.00000 0.00000 0.00001 0.00001 -1.18885 D48 0.54464 0.00000 0.00000 0.00001 0.00001 0.54465 D49 2.54916 0.00000 0.00000 0.00001 0.00001 2.54917 D50 -1.63002 0.00000 0.00000 0.00001 0.00001 -1.63001 D51 -0.99933 0.00000 0.00000 0.00000 0.00000 -0.99933 D52 1.00654 0.00000 0.00000 0.00000 0.00000 1.00654 D53 -3.12894 0.00000 0.00000 0.00000 0.00000 -3.12894 D54 -1.12307 0.00000 0.00000 0.00000 0.00000 -1.12307 D55 1.11678 0.00000 0.00000 0.00000 0.00000 1.11678 D56 3.12265 0.00000 0.00000 0.00000 0.00000 3.12265 D57 -2.44017 0.00000 0.00000 0.00000 0.00000 -2.44017 D58 1.75768 0.00000 0.00000 0.00000 0.00000 1.75768 D59 -0.28355 0.00000 0.00000 0.00000 0.00000 -0.28356 D60 -0.55564 0.00000 0.00000 -0.00001 -0.00001 -0.55565 D61 -2.58503 0.00000 0.00000 -0.00001 -0.00001 -2.58504 D62 1.64242 0.00000 0.00000 -0.00001 -0.00001 1.64241 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 2.18111 0.00000 0.00000 0.00000 0.00000 2.18111 D65 -2.08831 0.00000 0.00000 0.00000 0.00000 -2.08831 D66 -2.18111 0.00000 0.00000 0.00000 0.00000 -2.18111 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 2.01377 0.00000 0.00000 0.00000 0.00000 2.01377 D69 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 D70 -2.01377 0.00000 0.00000 0.00000 0.00000 -2.01377 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 0.39414 0.00000 0.00000 0.00000 0.00000 0.39415 D73 -0.44048 0.00000 0.00000 0.00000 0.00000 -0.44048 D74 2.17551 0.00000 0.00000 0.00000 0.00000 2.17551 D75 -1.88896 0.00000 0.00000 0.00000 0.00000 -1.88896 D76 0.15266 0.00000 0.00000 0.00000 0.00000 0.15266 D77 -2.17551 0.00000 0.00000 0.00000 0.00000 -2.17551 D78 1.88896 0.00000 0.00000 0.00000 0.00000 1.88896 D79 -0.15266 0.00000 0.00000 0.00000 0.00000 -0.15266 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -1.80764 0.00000 0.00000 -0.00001 -0.00001 -1.80765 D82 1.92002 0.00000 0.00000 0.00000 0.00000 1.92002 D83 1.80766 0.00000 0.00000 -0.00002 -0.00002 1.80765 D84 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D85 -2.55550 0.00000 0.00000 -0.00001 -0.00001 -2.55551 D86 -1.92002 0.00000 0.00000 0.00000 0.00000 -1.92002 D87 2.55552 0.00000 0.00000 -0.00001 -0.00001 2.55551 D88 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D89 -1.22403 0.00000 0.00000 0.00001 0.00001 -1.22402 D90 2.51392 0.00000 0.00000 0.00000 0.00000 2.51392 D91 -1.89190 0.00000 0.00000 0.00000 0.00000 -1.89190 D92 0.09651 0.00000 0.00000 0.00000 0.00000 0.09651 D93 2.77837 0.00000 0.00000 0.00001 0.00001 2.77837 D94 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 D95 -0.09650 0.00000 0.00000 -0.00001 -0.00001 -0.09651 D96 -2.77838 0.00000 0.00000 0.00001 0.00001 -2.77837 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.965673D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5101 -DE/DX = 0.0 ! ! R4 R(1,17) 2.142 -DE/DX = 0.0 ! ! R5 R(1,20) 2.3595 -DE/DX = 0.0 ! ! R6 R(3,4) 1.086 -DE/DX = 0.0 ! ! R7 R(3,5) 1.4079 -DE/DX = 0.0 ! ! R8 R(5,6) 1.086 -DE/DX = 0.0 ! ! R9 R(5,7) 1.3884 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0892 -DE/DX = 0.0 ! ! R11 R(7,9) 1.5101 -DE/DX = 0.0 ! ! R12 R(7,16) 2.142 -DE/DX = 0.0 ! ! R13 R(7,19) 2.3595 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1057 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1113 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5426 -DE/DX = 0.0 ! ! R17 R(10,19) 2.3292 -DE/DX = 0.0 ! ! R18 R(12,13) 1.1057 -DE/DX = 0.0 ! ! R19 R(12,14) 1.1113 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0972 -DE/DX = 0.0 ! ! R21 R(15,21) 1.0979 -DE/DX = 0.0 ! ! R22 R(15,22) 1.4531 -DE/DX = 0.0 ! ! R23 R(15,23) 1.4531 -DE/DX = 0.0 ! ! R24 R(16,17) 1.3994 -DE/DX = 0.0 ! ! R25 R(16,19) 1.0732 -DE/DX = 0.0 ! ! R26 R(16,23) 1.4115 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0732 -DE/DX = 0.0 ! ! R28 R(17,22) 1.4115 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1237 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.5099 -DE/DX = 0.0 ! ! A3 A(2,1,17) 98.1059 -DE/DX = 0.0 ! ! A4 A(2,1,20) 79.6387 -DE/DX = 0.0 ! ! A5 A(3,1,12) 120.0058 -DE/DX = 0.0 ! ! A6 A(3,1,17) 97.5328 -DE/DX = 0.0 ! ! A7 A(3,1,20) 124.0218 -DE/DX = 0.0 ! ! A8 A(12,1,17) 95.2424 -DE/DX = 0.0 ! ! A9 A(12,1,20) 85.5702 -DE/DX = 0.0 ! ! A10 A(1,3,4) 120.8889 -DE/DX = 0.0 ! ! A11 A(1,3,5) 118.0434 -DE/DX = 0.0 ! ! A12 A(4,3,5) 120.147 -DE/DX = 0.0 ! ! A13 A(3,5,6) 120.1471 -DE/DX = 0.0 ! ! A14 A(3,5,7) 118.0433 -DE/DX = 0.0 ! ! A15 A(6,5,7) 120.8889 -DE/DX = 0.0 ! ! A16 A(5,7,8) 120.1236 -DE/DX = 0.0 ! ! A17 A(5,7,9) 120.0056 -DE/DX = 0.0 ! ! A18 A(5,7,16) 97.5333 -DE/DX = 0.0 ! ! A19 A(5,7,19) 124.0225 -DE/DX = 0.0 ! ! A20 A(8,7,9) 115.5098 -DE/DX = 0.0 ! ! A21 A(8,7,16) 98.1061 -DE/DX = 0.0 ! ! A22 A(8,7,19) 79.6388 -DE/DX = 0.0 ! ! A23 A(9,7,16) 95.2427 -DE/DX = 0.0 ! ! A24 A(9,7,19) 85.5704 -DE/DX = 0.0 ! ! A25 A(7,9,10) 111.0932 -DE/DX = 0.0 ! ! A26 A(7,9,11) 107.6438 -DE/DX = 0.0 ! ! A27 A(7,9,12) 112.8091 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.3412 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.4164 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.2086 -DE/DX = 0.0 ! ! A31 A(9,10,19) 97.2428 -DE/DX = 0.0 ! ! A32 A(1,12,9) 112.8091 -DE/DX = 0.0 ! ! A33 A(1,12,13) 111.0933 -DE/DX = 0.0 ! ! A34 A(1,12,14) 107.6438 -DE/DX = 0.0 ! ! A35 A(9,12,13) 110.4164 -DE/DX = 0.0 ! ! A36 A(9,12,14) 109.2086 -DE/DX = 0.0 ! ! A37 A(13,12,14) 105.3412 -DE/DX = 0.0 ! ! A38 A(18,15,21) 116.3555 -DE/DX = 0.0 ! ! A39 A(18,15,22) 108.0664 -DE/DX = 0.0 ! ! A40 A(18,15,23) 108.0664 -DE/DX = 0.0 ! ! A41 A(21,15,22) 108.7137 -DE/DX = 0.0 ! ! A42 A(21,15,23) 108.7138 -DE/DX = 0.0 ! ! A43 A(22,15,23) 106.4975 -DE/DX = 0.0 ! ! A44 A(7,16,17) 107.8622 -DE/DX = 0.0 ! ! A45 A(7,16,23) 101.9216 -DE/DX = 0.0 ! ! A46 A(17,16,19) 131.7534 -DE/DX = 0.0 ! ! A47 A(17,16,23) 109.217 -DE/DX = 0.0 ! ! A48 A(19,16,23) 111.5735 -DE/DX = 0.0 ! ! A49 A(1,17,16) 107.8617 -DE/DX = 0.0 ! ! A50 A(1,17,22) 101.9214 -DE/DX = 0.0 ! ! A51 A(16,17,20) 131.7539 -DE/DX = 0.0 ! ! A52 A(16,17,22) 109.2171 -DE/DX = 0.0 ! ! A53 A(20,17,22) 111.5737 -DE/DX = 0.0 ! ! A54 A(7,19,10) 55.1077 -DE/DX = 0.0 ! ! A55 A(10,19,16) 101.9219 -DE/DX = 0.0 ! ! A56 A(15,22,17) 107.1302 -DE/DX = 0.0 ! ! A57 A(15,23,16) 107.1302 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.024 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.0579 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -155.5362 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 35.4298 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 103.9314 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -65.1026 -DE/DX = 0.0 ! ! D7 D(20,1,3,4) 98.0708 -DE/DX = 0.0 ! ! D8 D(20,1,3,5) -70.9632 -DE/DX = 0.0 ! ! D9 D(2,1,12,9) 169.692 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 45.0929 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -69.7575 -DE/DX = 0.0 ! ! D12 D(3,1,12,9) -33.7141 -DE/DX = 0.0 ! ! D13 D(3,1,12,13) -158.3132 -DE/DX = 0.0 ! ! D14 D(3,1,12,14) 86.8364 -DE/DX = 0.0 ! ! D15 D(17,1,12,9) 68.1156 -DE/DX = 0.0 ! ! D16 D(17,1,12,13) -56.4835 -DE/DX = 0.0 ! ! D17 D(17,1,12,14) -171.3339 -DE/DX = 0.0 ! ! D18 D(20,1,12,9) 93.3925 -DE/DX = 0.0 ! ! D19 D(20,1,12,13) -31.2066 -DE/DX = 0.0 ! ! D20 D(20,1,12,14) -146.057 -DE/DX = 0.0 ! ! D21 D(2,1,17,16) 179.2752 -DE/DX = 0.0 ! ! D22 D(2,1,17,22) 64.3474 -DE/DX = 0.0 ! ! D23 D(3,1,17,16) 57.2575 -DE/DX = 0.0 ! ! D24 D(3,1,17,22) -57.6702 -DE/DX = 0.0 ! ! D25 D(12,1,17,16) -63.987 -DE/DX = 0.0 ! ! D26 D(12,1,17,22) -178.9148 -DE/DX = 0.0 ! ! D27 D(1,3,5,6) 169.1186 -DE/DX = 0.0 ! ! D28 D(1,3,5,7) 0.0003 -DE/DX = 0.0 ! ! D29 D(4,3,5,6) 0.0002 -DE/DX = 0.0 ! ! D30 D(4,3,5,7) -169.118 -DE/DX = 0.0 ! ! D31 D(3,5,7,8) 169.0587 -DE/DX = 0.0 ! ! D32 D(3,5,7,9) -35.4303 -DE/DX = 0.0 ! ! D33 D(3,5,7,16) 65.1028 -DE/DX = 0.0 ! ! D34 D(3,5,7,19) 70.9635 -DE/DX = 0.0 ! ! D35 D(6,5,7,8) 0.0248 -DE/DX = 0.0 ! ! D36 D(6,5,7,9) 155.5358 -DE/DX = 0.0 ! ! D37 D(6,5,7,16) -103.931 -DE/DX = 0.0 ! ! D38 D(6,5,7,19) -98.0703 -DE/DX = 0.0 ! ! D39 D(5,7,9,10) 158.3134 -DE/DX = 0.0 ! ! D40 D(5,7,9,11) -86.8362 -DE/DX = 0.0 ! ! D41 D(5,7,9,12) 33.7143 -DE/DX = 0.0 ! ! D42 D(8,7,9,10) -45.0939 -DE/DX = 0.0 ! ! D43 D(8,7,9,11) 69.7566 -DE/DX = 0.0 ! ! D44 D(8,7,9,12) -169.6929 -DE/DX = 0.0 ! ! D45 D(16,7,9,10) 56.4828 -DE/DX = 0.0 ! ! D46 D(16,7,9,11) 171.3333 -DE/DX = 0.0 ! ! D47 D(16,7,9,12) -68.1162 -DE/DX = 0.0 ! ! D48 D(19,7,9,10) 31.2058 -DE/DX = 0.0 ! ! D49 D(19,7,9,11) 146.0563 -DE/DX = 0.0 ! ! D50 D(19,7,9,12) -93.3932 -DE/DX = 0.0 ! ! D51 D(5,7,16,17) -57.2576 -DE/DX = 0.0 ! ! D52 D(5,7,16,23) 57.6702 -DE/DX = 0.0 ! ! D53 D(8,7,16,17) -179.2752 -DE/DX = 0.0 ! ! D54 D(8,7,16,23) -64.3474 -DE/DX = 0.0 ! ! D55 D(9,7,16,17) 63.987 -DE/DX = 0.0 ! ! D56 D(9,7,16,23) 178.9148 -DE/DX = 0.0 ! ! D57 D(5,7,19,10) -139.8115 -DE/DX = 0.0 ! ! D58 D(8,7,19,10) 100.7078 -DE/DX = 0.0 ! ! D59 D(9,7,19,10) -16.2464 -DE/DX = 0.0 ! ! D60 D(7,9,10,19) -31.8358 -DE/DX = 0.0 ! ! D61 D(11,9,10,19) -148.1116 -DE/DX = 0.0 ! ! D62 D(12,9,10,19) 94.1038 -DE/DX = 0.0 ! ! D63 D(7,9,12,1) -0.0001 -DE/DX = 0.0 ! ! D64 D(7,9,12,13) 124.9683 -DE/DX = 0.0 ! ! D65 D(7,9,12,14) -119.6512 -DE/DX = 0.0 ! ! D66 D(10,9,12,1) -124.9684 -DE/DX = 0.0 ! ! D67 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D68 D(10,9,12,14) 115.3805 -DE/DX = 0.0 ! ! D69 D(11,9,12,1) 119.6511 -DE/DX = 0.0 ! ! D70 D(11,9,12,13) -115.3806 -DE/DX = 0.0 ! ! D71 D(11,9,12,14) -0.0001 -DE/DX = 0.0 ! ! D72 D(9,10,19,7) 22.5828 -DE/DX = 0.0 ! ! D73 D(9,10,19,16) -25.2377 -DE/DX = 0.0 ! ! D74 D(18,15,22,17) 124.6475 -DE/DX = 0.0 ! ! D75 D(21,15,22,17) -108.2296 -DE/DX = 0.0 ! ! D76 D(23,15,22,17) 8.7466 -DE/DX = 0.0 ! ! D77 D(18,15,23,16) -124.6477 -DE/DX = 0.0 ! ! D78 D(21,15,23,16) 108.2293 -DE/DX = 0.0 ! ! D79 D(22,15,23,16) -8.7468 -DE/DX = 0.0 ! ! D80 D(7,16,17,1) 0.0 -DE/DX = 0.0 ! ! D81 D(7,16,17,20) -103.5702 -DE/DX = 0.0 ! ! D82 D(7,16,17,22) 110.0089 -DE/DX = 0.0 ! ! D83 D(19,16,17,1) 103.5715 -DE/DX = 0.0 ! ! D84 D(19,16,17,20) 0.0013 -DE/DX = 0.0 ! ! D85 D(19,16,17,22) -146.4196 -DE/DX = 0.0 ! ! D86 D(23,16,17,1) -110.0092 -DE/DX = 0.0 ! ! D87 D(23,16,17,20) 146.4206 -DE/DX = 0.0 ! ! D88 D(23,16,17,22) -0.0004 -DE/DX = 0.0 ! ! D89 D(17,16,19,10) -70.1319 -DE/DX = 0.0 ! ! D90 D(23,16,19,10) 144.0372 -DE/DX = 0.0 ! ! D91 D(7,16,23,15) -108.3978 -DE/DX = 0.0 ! ! D92 D(17,16,23,15) 5.5297 -DE/DX = 0.0 ! ! D93 D(19,16,23,15) 159.1886 -DE/DX = 0.0 ! ! D94 D(1,17,22,15) 108.3978 -DE/DX = 0.0 ! ! D95 D(16,17,22,15) -5.5292 -DE/DX = 0.0 ! ! D96 D(20,17,22,15) -159.1895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C9H12O2|SB6014|02-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||EX 2_TSPM6||0,1|C,0.198349743,1.3237786243,0.0255673294|H,0.350284645,0.2 5045967,0.1319123991|C,0.5951870004,1.9719286347,-1.1362993819|H,1.059 7694642,1.4229642842,-1.9500744595|C,0.5977420863,3.3798633235,-1.1409 673057|H,1.0643006026,3.9217306207,-1.958360128|C,0.203279698,4.037138 4395,0.0165755742|H,0.3591010274,5.1105831896,0.1157958974|C,-0.892231 6097,3.4565717468,0.878665262|H,-0.8337496714,3.8456025783,1.912003843 1|H,-1.8633032116,3.822644869,0.4812073153|C,-0.8950334845,1.914021978 6,0.8837773623|H,-0.8379520099,1.5316388039,1.9196724863|H,-1.86743367 81,1.5488522584,0.4887436558|C,3.5954920023,2.6742417994,-0.000306302| 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IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 16:19:41 2017.