Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7664. 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 17-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.38829 -0.00076 0.34605 C -0.6528 -0.6859 -1.00524 C -0.65303 0.6877 -1.00382 H -2.27696 -0.0018 1.43754 H -0.30245 -1.4408 -1.67948 H -0.30411 1.44389 -1.67751 H -3.41953 -0.00027 -0.03184 O -1.70449 1.16477 -0.19073 O -1.70437 -1.1649 -0.19326 C 0.69821 -0.77231 1.42337 C 0.69701 0.76787 1.42557 H -0.3044 -1.16234 1.69245 H 1.38552 -1.14336 2.21333 H -0.30568 1.1556 1.69726 H 1.38494 1.13763 2.21574 C 2.02593 -0.71553 -0.70404 H 2.59006 -1.2346 -1.47251 C 1.14939 -1.36696 0.11578 H 0.97712 -2.44004 0.02391 C 2.02479 0.71971 -0.7019 H 2.58855 1.24211 -1.46827 C 1.14646 1.36701 0.11938 H 0.97188 2.43997 0.03038 Add virtual bond connecting atoms H12 and H4 Dist= 4.35D+00. Add virtual bond connecting atoms H12 and O9 Dist= 4.44D+00. Add virtual bond connecting atoms H14 and H4 Dist= 4.35D+00. Add virtual bond connecting atoms H14 and O8 Dist= 4.44D+00. Add virtual bond connecting atoms C18 and C2 Dist= 4.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0972 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.454 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4539 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3736 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0711 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4123 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.229 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0712 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4122 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.3028 calculate D2E/DX2 analytically ! ! R12 R(4,14) 2.3006 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.3497 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.3486 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.5402 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1089 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.1109 calculate D2E/DX2 analytically ! ! R18 R(10,18) 1.5056 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.111 calculate D2E/DX2 analytically ! ! R21 R(11,22) 1.5057 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0855 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.3656 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.4352 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.0907 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.0854 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.3656 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.0907 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.9487 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.6816 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.6954 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.312 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.3249 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4797 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 134.8707 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.7818 calculate D2E/DX2 analytically ! ! A9 A(3,2,18) 107.7677 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.4958 calculate D2E/DX2 analytically ! ! A11 A(5,2,18) 80.6061 calculate D2E/DX2 analytically ! ! A12 A(9,2,18) 102.0774 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 134.8483 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.7885 calculate D2E/DX2 analytically ! ! A15 A(6,3,8) 111.4787 calculate D2E/DX2 analytically ! ! A16 A(1,4,12) 101.392 calculate D2E/DX2 analytically ! ! A17 A(1,4,14) 101.4652 calculate D2E/DX2 analytically ! ! A18 A(12,4,14) 60.4672 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 106.9724 calculate D2E/DX2 analytically ! ! A20 A(1,8,14) 88.8658 calculate D2E/DX2 analytically ! ! A21 A(3,8,14) 91.0351 calculate D2E/DX2 analytically ! ! A22 A(1,9,2) 106.975 calculate D2E/DX2 analytically ! ! A23 A(1,9,12) 88.9511 calculate D2E/DX2 analytically ! ! A24 A(2,9,12) 90.998 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 110.5278 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 109.4801 calculate D2E/DX2 analytically ! ! A27 A(11,10,18) 113.355 calculate D2E/DX2 analytically ! ! A28 A(12,10,13) 105.6248 calculate D2E/DX2 analytically ! ! A29 A(12,10,18) 110.044 calculate D2E/DX2 analytically ! ! A30 A(13,10,18) 107.4726 calculate D2E/DX2 analytically ! ! A31 A(10,11,14) 110.5322 calculate D2E/DX2 analytically ! ! A32 A(10,11,15) 109.4722 calculate D2E/DX2 analytically ! ! A33 A(10,11,22) 113.3559 calculate D2E/DX2 analytically ! ! A34 A(14,11,15) 105.6212 calculate D2E/DX2 analytically ! ! A35 A(14,11,22) 110.0805 calculate D2E/DX2 analytically ! ! A36 A(15,11,22) 107.4404 calculate D2E/DX2 analytically ! ! A37 A(4,12,9) 53.206 calculate D2E/DX2 analytically ! ! A38 A(4,12,10) 124.7738 calculate D2E/DX2 analytically ! ! A39 A(9,12,10) 110.1506 calculate D2E/DX2 analytically ! ! A40 A(4,14,8) 53.2144 calculate D2E/DX2 analytically ! ! A41 A(4,14,11) 124.8362 calculate D2E/DX2 analytically ! ! A42 A(8,14,11) 110.0477 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 122.0396 calculate D2E/DX2 analytically ! ! A44 A(17,16,20) 118.6635 calculate D2E/DX2 analytically ! ! A45 A(18,16,20) 118.4008 calculate D2E/DX2 analytically ! ! A46 A(2,18,10) 94.2335 calculate D2E/DX2 analytically ! ! A47 A(2,18,16) 94.0884 calculate D2E/DX2 analytically ! ! A48 A(2,18,19) 97.5016 calculate D2E/DX2 analytically ! ! A49 A(10,18,16) 121.6895 calculate D2E/DX2 analytically ! ! A50 A(10,18,19) 114.4808 calculate D2E/DX2 analytically ! ! A51 A(16,18,19) 121.3422 calculate D2E/DX2 analytically ! ! A52 A(16,20,21) 118.6751 calculate D2E/DX2 analytically ! ! A53 A(16,20,22) 118.3849 calculate D2E/DX2 analytically ! ! A54 A(21,20,22) 122.0439 calculate D2E/DX2 analytically ! ! A55 A(11,22,20) 121.6738 calculate D2E/DX2 analytically ! ! A56 A(11,22,23) 114.485 calculate D2E/DX2 analytically ! ! A57 A(20,22,23) 121.3423 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,12) 149.0771 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,14) -149.1001 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,12) -88.6882 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,14) -26.8654 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,12) 26.8144 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,14) 88.6372 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 116.4394 calculate D2E/DX2 analytically ! ! D8 D(4,1,8,14) 25.7032 calculate D2E/DX2 analytically ! ! D9 D(7,1,8,3) -116.8022 calculate D2E/DX2 analytically ! ! D10 D(7,1,8,14) 152.4616 calculate D2E/DX2 analytically ! ! D11 D(9,1,8,3) -0.4896 calculate D2E/DX2 analytically ! ! D12 D(9,1,8,14) -91.2258 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,2) -116.4237 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,12) -25.7003 calculate D2E/DX2 analytically ! ! D15 D(7,1,9,2) 116.8 calculate D2E/DX2 analytically ! ! D16 D(7,1,9,12) -152.4766 calculate D2E/DX2 analytically ! ! D17 D(8,1,9,2) 0.4961 calculate D2E/DX2 analytically ! ! D18 D(8,1,9,12) 91.2195 calculate D2E/DX2 analytically ! ! D19 D(5,2,3,6) 0.1138 calculate D2E/DX2 analytically ! ! D20 D(5,2,3,8) 155.1757 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,6) -155.0507 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,8) 0.0112 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,6) 94.5388 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,8) -110.3993 calculate D2E/DX2 analytically ! ! D25 D(3,2,9,1) -0.3223 calculate D2E/DX2 analytically ! ! D26 D(3,2,9,12) -89.5302 calculate D2E/DX2 analytically ! ! D27 D(5,2,9,1) -161.6644 calculate D2E/DX2 analytically ! ! D28 D(5,2,9,12) 109.1277 calculate D2E/DX2 analytically ! ! D29 D(18,2,9,1) 113.7942 calculate D2E/DX2 analytically ! ! D30 D(18,2,9,12) 24.5864 calculate D2E/DX2 analytically ! ! D31 D(3,2,18,10) 63.8586 calculate D2E/DX2 analytically ! ! D32 D(3,2,18,16) -58.3761 calculate D2E/DX2 analytically ! ! D33 D(3,2,18,19) 179.2536 calculate D2E/DX2 analytically ! ! D34 D(5,2,18,10) -161.8825 calculate D2E/DX2 analytically ! ! D35 D(5,2,18,16) 75.8828 calculate D2E/DX2 analytically ! ! D36 D(5,2,18,19) -46.4875 calculate D2E/DX2 analytically ! ! D37 D(9,2,18,10) -51.736 calculate D2E/DX2 analytically ! ! D38 D(9,2,18,16) -173.9707 calculate D2E/DX2 analytically ! ! D39 D(9,2,18,19) 63.659 calculate D2E/DX2 analytically ! ! D40 D(2,3,8,1) 0.3046 calculate D2E/DX2 analytically ! ! D41 D(2,3,8,14) 89.4346 calculate D2E/DX2 analytically ! ! D42 D(6,3,8,1) 161.5666 calculate D2E/DX2 analytically ! ! D43 D(6,3,8,14) -109.3034 calculate D2E/DX2 analytically ! ! D44 D(1,4,12,9) -19.2885 calculate D2E/DX2 analytically ! ! D45 D(1,4,12,10) 70.9632 calculate D2E/DX2 analytically ! ! D46 D(14,4,12,9) -116.1169 calculate D2E/DX2 analytically ! ! D47 D(14,4,12,10) -25.8652 calculate D2E/DX2 analytically ! ! D48 D(1,4,14,8) 19.3149 calculate D2E/DX2 analytically ! ! D49 D(1,4,14,11) -70.7492 calculate D2E/DX2 analytically ! ! D50 D(12,4,14,8) 116.0186 calculate D2E/DX2 analytically ! ! D51 D(12,4,14,11) 25.9545 calculate D2E/DX2 analytically ! ! D52 D(1,8,14,4) -14.1611 calculate D2E/DX2 analytically ! ! D53 D(1,8,14,11) 104.944 calculate D2E/DX2 analytically ! ! D54 D(3,8,14,4) -121.1183 calculate D2E/DX2 analytically ! ! D55 D(3,8,14,11) -2.0133 calculate D2E/DX2 analytically ! ! D56 D(1,9,12,4) 14.1465 calculate D2E/DX2 analytically ! ! D57 D(1,9,12,10) -104.8136 calculate D2E/DX2 analytically ! ! D58 D(2,9,12,4) 121.108 calculate D2E/DX2 analytically ! ! D59 D(2,9,12,10) 2.1479 calculate D2E/DX2 analytically ! ! D60 D(12,10,11,14) 0.0872 calculate D2E/DX2 analytically ! ! D61 D(12,10,11,15) 116.0258 calculate D2E/DX2 analytically ! ! D62 D(12,10,11,22) -124.0436 calculate D2E/DX2 analytically ! ! D63 D(13,10,11,14) -115.8579 calculate D2E/DX2 analytically ! ! D64 D(13,10,11,15) 0.0807 calculate D2E/DX2 analytically ! ! D65 D(13,10,11,22) 120.0113 calculate D2E/DX2 analytically ! ! D66 D(18,10,11,14) 124.1656 calculate D2E/DX2 analytically ! ! D67 D(18,10,11,15) -119.8958 calculate D2E/DX2 analytically ! ! D68 D(18,10,11,22) 0.0348 calculate D2E/DX2 analytically ! ! D69 D(11,10,12,4) 23.6799 calculate D2E/DX2 analytically ! ! D70 D(11,10,12,9) 82.219 calculate D2E/DX2 analytically ! ! D71 D(13,10,12,4) 142.0049 calculate D2E/DX2 analytically ! ! D72 D(13,10,12,9) -159.4559 calculate D2E/DX2 analytically ! ! D73 D(18,10,12,4) -102.2793 calculate D2E/DX2 analytically ! ! D74 D(18,10,12,9) -43.7401 calculate D2E/DX2 analytically ! ! D75 D(11,10,18,2) -68.556 calculate D2E/DX2 analytically ! ! D76 D(11,10,18,16) 28.8971 calculate D2E/DX2 analytically ! ! D77 D(11,10,18,19) -168.7829 calculate D2E/DX2 analytically ! ! D78 D(12,10,18,2) 55.7855 calculate D2E/DX2 analytically ! ! D79 D(12,10,18,16) 153.2386 calculate D2E/DX2 analytically ! ! D80 D(12,10,18,19) -44.4414 calculate D2E/DX2 analytically ! ! D81 D(13,10,18,2) 170.3308 calculate D2E/DX2 analytically ! ! D82 D(13,10,18,16) -92.2161 calculate D2E/DX2 analytically ! ! D83 D(13,10,18,19) 70.1038 calculate D2E/DX2 analytically ! ! D84 D(10,11,14,4) -23.8674 calculate D2E/DX2 analytically ! ! D85 D(10,11,14,8) -82.3563 calculate D2E/DX2 analytically ! ! D86 D(15,11,14,4) -142.1834 calculate D2E/DX2 analytically ! ! D87 D(15,11,14,8) 159.3278 calculate D2E/DX2 analytically ! ! D88 D(22,11,14,4) 102.1227 calculate D2E/DX2 analytically ! ! D89 D(22,11,14,8) 43.6338 calculate D2E/DX2 analytically ! ! D90 D(10,11,22,20) -28.9749 calculate D2E/DX2 analytically ! ! D91 D(10,11,22,23) 168.7443 calculate D2E/DX2 analytically ! ! D92 D(14,11,22,20) -153.3512 calculate D2E/DX2 analytically ! ! D93 D(14,11,22,23) 44.3681 calculate D2E/DX2 analytically ! ! D94 D(15,11,22,20) 92.1067 calculate D2E/DX2 analytically ! ! D95 D(15,11,22,23) -70.174 calculate D2E/DX2 analytically ! ! D96 D(17,16,18,2) -101.7673 calculate D2E/DX2 analytically ! ! D97 D(17,16,18,10) 160.6994 calculate D2E/DX2 analytically ! ! D98 D(17,16,18,19) -0.4185 calculate D2E/DX2 analytically ! ! D99 D(20,16,18,2) 67.2471 calculate D2E/DX2 analytically ! ! D100 D(20,16,18,10) -30.2863 calculate D2E/DX2 analytically ! ! D101 D(20,16,18,19) 168.5959 calculate D2E/DX2 analytically ! ! D102 D(17,16,20,21) -0.0412 calculate D2E/DX2 analytically ! ! D103 D(17,16,20,22) 169.3502 calculate D2E/DX2 analytically ! ! D104 D(18,16,20,21) -169.4326 calculate D2E/DX2 analytically ! ! D105 D(18,16,20,22) -0.0413 calculate D2E/DX2 analytically ! ! D106 D(16,20,22,11) 30.3669 calculate D2E/DX2 analytically ! ! D107 D(16,20,22,23) -168.5568 calculate D2E/DX2 analytically ! ! D108 D(21,20,22,11) -160.6182 calculate D2E/DX2 analytically ! ! D109 D(21,20,22,23) 0.4582 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 -2.388286 -0.000755 0.346053 2 6 0 -0.652800 -0.685904 -1.005243 3 6 0 -0.653034 0.687698 -1.003817 4 1 0 -2.276959 -0.001796 1.437544 5 1 0 -0.302453 -1.440802 -1.679484 6 1 0 -0.304113 1.443892 -1.677512 7 1 0 -3.419527 -0.000267 -0.031836 8 8 0 -1.704492 1.164770 -0.190729 9 8 0 -1.704371 -1.164900 -0.193262 10 6 0 0.698213 -0.772305 1.423367 11 6 0 0.697005 0.767869 1.425572 12 1 0 -0.304399 -1.162344 1.692453 13 1 0 1.385515 -1.143359 2.213326 14 1 0 -0.305683 1.155604 1.697264 15 1 0 1.384937 1.137631 2.215737 16 6 0 2.025926 -0.715533 -0.704035 17 1 0 2.590056 -1.234601 -1.472506 18 6 0 1.149386 -1.366957 0.115776 19 1 0 0.977124 -2.440035 0.023914 20 6 0 2.024794 0.719714 -0.701899 21 1 0 2.588549 1.242109 -1.468272 22 6 0 1.146460 1.367013 0.119379 23 1 0 0.971881 2.439970 0.030375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.303767 0.000000 3 C 2.303740 1.373603 0.000000 4 H 1.097154 3.012159 3.012105 0.000000 5 H 3.244570 1.071081 2.260519 3.960464 0.000000 6 H 3.244318 2.260433 1.071186 3.960519 2.884695 7 H 1.098298 3.012042 3.011897 1.861328 3.808679 8 O 1.454014 2.279141 1.412188 2.083235 3.312267 9 O 1.453903 1.412286 2.279129 2.083314 2.061638 10 C 3.358924 2.780440 3.138264 3.073359 3.328048 11 C 3.357851 3.137561 2.780461 3.071968 3.939355 12 H 2.739465 2.761511 3.288476 2.302790 3.383416 13 H 4.362777 3.837080 4.225927 3.913914 4.253431 14 H 2.738644 3.288645 2.763228 2.300643 4.259549 15 H 4.362207 4.225206 3.836834 3.913229 4.966724 16 C 4.593350 2.695770 3.039038 4.859074 2.626569 17 H 5.441822 3.321975 3.799018 5.803106 2.907227 18 C 3.799297 2.228989 2.953610 3.917981 2.310032 19 H 4.168914 2.606299 3.673739 4.304929 2.353157 20 C 4.592663 3.039291 2.694985 4.858279 3.322586 21 H 5.441082 3.799733 3.321287 5.802089 3.949749 22 C 3.796920 2.952385 2.227379 3.915481 3.635806 23 H 4.165035 3.671945 2.603912 4.300850 4.428085 6 7 8 9 10 6 H 0.000000 7 H 3.807840 0.000000 8 O 2.061430 2.079400 0.000000 9 O 3.312026 2.079468 2.329671 0.000000 10 C 3.941020 4.435024 3.482895 2.922333 0.000000 11 C 3.329921 4.433949 2.921840 3.481785 1.540176 12 H 4.260180 3.745346 3.304859 2.348585 1.108949 13 H 4.968635 5.425481 4.544786 3.916571 1.110901 14 H 3.387067 3.744576 2.349738 3.303809 2.190813 15 H 4.254888 5.424875 3.916170 4.544089 2.178829 16 C 3.322628 5.533210 4.208924 3.791825 2.508363 17 H 3.948742 6.301920 5.083609 4.481454 3.489823 18 C 3.637226 4.771226 3.827298 2.877544 1.505643 19 H 4.429595 5.028530 4.497972 2.977171 2.194899 20 C 2.626797 5.532449 3.790375 4.209175 2.915938 21 H 2.907231 6.301097 4.479765 5.084142 3.999101 22 C 2.310604 4.768706 2.874891 3.825646 2.545190 23 H 2.353128 5.024250 2.972876 4.495267 3.511984 11 12 13 14 15 11 C 0.000000 12 H 2.190835 0.000000 13 H 2.178852 1.768468 0.000000 14 H 1.108845 2.317953 2.900293 0.000000 15 H 1.111006 2.901304 2.280991 1.768427 0.000000 16 C 2.915774 3.372419 3.017309 3.834552 3.517123 17 H 3.999048 4.289529 3.878737 4.913840 4.547849 18 C 2.545132 2.154360 2.122609 3.313856 3.276932 19 H 3.511945 2.461467 2.577145 4.168251 4.215459 20 C 2.508281 3.834084 3.518274 3.372997 3.016069 21 H 3.489581 4.913321 4.548836 4.290068 3.877050 22 C 1.505697 3.313186 3.277763 2.154793 2.122311 23 H 2.195006 4.167500 4.216232 2.461765 2.577307 16 17 18 19 20 16 C 0.000000 17 H 1.085459 0.000000 18 C 1.365564 2.148415 0.000000 19 H 2.145647 2.508763 1.090692 0.000000 20 C 1.435249 2.175478 2.406061 3.407115 0.000000 21 H 2.175538 2.476714 3.374555 4.287364 1.085377 22 C 2.405924 3.374383 2.733974 3.812008 1.365637 23 H 3.406988 4.287145 3.812020 4.880012 2.145724 21 22 23 21 H 0.000000 22 C 2.148455 0.000000 23 H 2.508870 1.090704 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388286 -0.000755 0.346053 2 6 0 -0.652800 -0.685904 -1.005243 3 6 0 -0.653034 0.687698 -1.003817 4 1 0 -2.276959 -0.001796 1.437544 5 1 0 -0.302453 -1.440802 -1.679484 6 1 0 -0.304113 1.443892 -1.677512 7 1 0 -3.419527 -0.000267 -0.031836 8 8 0 -1.704492 1.164770 -0.190729 9 8 0 -1.704371 -1.164900 -0.193262 10 6 0 0.698213 -0.772305 1.423367 11 6 0 0.697005 0.767869 1.425572 12 1 0 -0.304399 -1.162344 1.692453 13 1 0 1.385515 -1.143359 2.213326 14 1 0 -0.305683 1.155604 1.697264 15 1 0 1.384937 1.137631 2.215737 16 6 0 2.025926 -0.715533 -0.704035 17 1 0 2.590056 -1.234601 -1.472506 18 6 0 1.149386 -1.366957 0.115776 19 1 0 0.977124 -2.440035 0.023914 20 6 0 2.024794 0.719714 -0.701899 21 1 0 2.588549 1.242109 -1.468272 22 6 0 1.146460 1.367013 0.119379 23 1 0 0.971881 2.439970 0.030375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8987945 1.0857796 1.0090325 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.513206651458 -0.001426505828 0.653945558782 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 C2 Shell 2 SP 6 bf 5 - 8 -1.233613485329 -1.296170682053 -1.899633805682 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 C3 Shell 3 SP 6 bf 9 - 12 -1.234055518196 1.299560913558 -1.896939056217 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 13 - 13 -4.302829110386 -0.003393723947 2.716564625291 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 H5 Shell 5 S 6 bf 14 - 14 -0.571553693458 -2.722721201903 -3.173764643245 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 H6 Shell 6 S 6 bf 15 - 15 -0.574690296422 2.728560435472 -3.170038103311 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 H7 Shell 7 S 6 bf 16 - 16 -6.461969718403 -0.000504197066 -0.060161159848 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 O8 Shell 8 SP 6 bf 17 - 20 -3.221023121798 2.201096464036 -0.360425414281 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 O9 Shell 9 SP 6 bf 21 - 24 -3.220794741471 -2.201341815978 -0.365212090576 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 C10 Shell 10 SP 6 bf 25 - 28 1.319431076383 -1.459445070028 2.689773977905 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 C11 Shell 11 SP 6 bf 29 - 32 1.317148470036 1.451061987106 2.693940824028 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 H12 Shell 12 S 6 bf 33 - 33 -0.575231067460 -2.196511842161 3.198272824099 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 H13 Shell 13 S 6 bf 34 - 34 2.618243582923 -2.160635592123 4.182580144113 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 35 - 35 -0.577657200671 2.183775068261 3.207364296524 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 H15 Shell 15 S 6 bf 36 - 36 2.617151591975 2.149810819796 4.187136273820 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 C16 Shell 16 SP 6 bf 37 - 40 3.828445036194 -1.352161695613 -1.330433176648 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 H17 Shell 17 S 6 bf 41 - 41 4.894496177925 -2.333058126921 -2.782632907713 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 C18 Shell 18 SP 6 bf 42 - 45 2.172024414350 -2.583174547956 0.218785094079 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 H19 Shell 19 S 6 bf 46 - 46 1.846496283871 -4.610998066732 0.045191072060 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 C20 Shell 20 SP 6 bf 47 - 50 3.826306036578 1.360062067567 -1.326396721628 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 H21 Shell 21 S 6 bf 51 - 51 4.891648654632 2.347245483837 -2.774631807266 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 C22 Shell 22 SP 6 bf 52 - 55 2.166495400211 2.583280007917 0.225593777336 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 H23 Shell 23 S 6 bf 56 - 56 1.836589029019 4.610874911002 0.057400592604 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 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 382.8023546050 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) = -0.101007286978E-01 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 0.9997 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 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= 69 RMS=1.19D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.37D-04 Max=1.98D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.99D-06 Max=8.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=1.55D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.08D-07 Max=3.59D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=7.03D-08 Max=9.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=9.45D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.64D-09 Max=1.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -- -1.17330 -1.08403 -1.06329 -0.97370 -0.94934 Alpha occ. eigenvalues -- -0.94751 -0.87514 -0.80694 -0.78881 -0.76265 Alpha occ. eigenvalues -- -0.65848 -0.64640 -0.62623 -0.59715 -0.57484 Alpha occ. eigenvalues -- -0.57114 -0.55783 -0.52762 -0.50778 -0.50224 Alpha occ. eigenvalues -- -0.48914 -0.48848 -0.47569 -0.46250 -0.43252 Alpha occ. eigenvalues -- -0.42598 -0.42222 -0.39521 -0.31248 -0.30487 Alpha virt. eigenvalues -- 0.01643 0.01994 0.05778 0.07763 0.08353 Alpha virt. eigenvalues -- 0.10703 0.15025 0.15317 0.15853 0.17012 Alpha virt. eigenvalues -- 0.17688 0.17691 0.18307 0.18424 0.19917 Alpha virt. eigenvalues -- 0.20512 0.20880 0.20884 0.21679 0.21725 Alpha virt. eigenvalues -- 0.22326 0.23056 0.23375 0.23776 0.23990 Alpha virt. eigenvalues -- 0.24125 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17330 -1.08403 -1.06329 -0.97370 -0.94934 1 1 C 1S 0.32908 -0.11813 -0.00006 -0.36169 0.00010 2 1PX 0.15380 -0.02378 -0.00004 0.02251 -0.00002 3 1PY 0.00011 0.00007 0.24911 -0.00007 0.06435 4 1PZ -0.11552 0.03889 0.00027 -0.04228 -0.00001 5 2 C 1S 0.29780 0.07882 -0.15693 0.38684 0.07426 6 1PX -0.13001 0.09451 0.11223 0.01097 0.04749 7 1PY 0.07319 0.01741 0.11512 0.09111 -0.05533 8 1PZ 0.10757 -0.00952 -0.08583 -0.04812 -0.00235 9 3 C 1S 0.29788 0.07900 0.15704 0.38692 -0.07426 10 1PX -0.13000 0.09445 -0.11236 0.01112 -0.04755 11 1PY -0.07339 -0.01723 0.11494 -0.09095 -0.05538 12 1PZ 0.10746 -0.00946 0.08611 -0.04837 0.00210 13 4 H 1S 0.10590 -0.02857 -0.00002 -0.18600 -0.00002 14 5 H 1S 0.07202 0.05623 -0.06701 0.16629 0.07399 15 6 H 1S 0.07207 0.05624 0.06703 0.16640 -0.07388 16 7 H 1S 0.10082 -0.04698 0.00000 -0.16144 0.00007 17 8 O 1S 0.46925 -0.14254 0.62422 -0.06710 0.09028 18 1PX 0.05515 0.03661 0.05205 0.17257 -0.05122 19 1PY -0.21185 0.05100 -0.08870 0.04800 -0.02148 20 1PZ -0.03702 -0.00483 -0.03810 -0.15923 0.02147 21 9 O 1S 0.46926 -0.14308 -0.62416 -0.06668 -0.09006 22 1PX 0.05507 0.03654 -0.05197 0.17252 0.05106 23 1PY 0.21195 -0.05107 -0.08879 -0.04757 -0.02132 24 1PZ -0.03649 -0.00491 0.03778 -0.15930 -0.02156 25 10 C 1S 0.07797 0.32481 -0.02549 -0.28643 0.22651 26 1PX -0.01123 0.03744 0.00455 0.00350 0.03127 27 1PY 0.01245 0.04908 0.01516 -0.05180 -0.13567 28 1PZ -0.02252 -0.07851 0.01040 -0.03466 -0.07790 29 11 C 1S 0.07802 0.32485 0.02509 -0.28621 -0.22768 30 1PX -0.01122 0.03752 -0.00460 0.00347 -0.03094 31 1PY -0.01238 -0.04878 0.01527 0.05204 -0.13574 32 1PZ -0.02258 -0.07866 -0.01031 -0.03464 0.07732 33 12 H 1S 0.04700 0.11338 -0.02149 -0.13221 0.10152 34 13 H 1S 0.02409 0.12584 -0.00921 -0.13196 0.10652 35 14 H 1S 0.04701 0.11338 0.02131 -0.13221 -0.10206 36 15 H 1S 0.02410 0.12589 0.00905 -0.13184 -0.10707 37 16 C 1S 0.04798 0.35044 -0.01678 0.10969 0.24928 38 1PX -0.02301 -0.09020 0.00940 -0.01429 -0.08075 39 1PY 0.00734 0.05455 0.01207 0.02191 -0.17224 40 1PZ 0.01328 0.07863 -0.00447 -0.03674 0.06871 41 17 H 1S 0.01229 0.10532 -0.00694 0.05464 0.11057 42 18 C 1S 0.07096 0.35467 -0.04520 -0.02241 0.45655 43 1PX -0.01673 0.03352 0.01307 0.01688 0.03363 44 1PY 0.02407 0.10993 0.00204 -0.00589 -0.01340 45 1PZ 0.00056 0.00176 0.00293 -0.12026 -0.00857 46 19 H 1S 0.02573 0.11392 -0.02516 -0.00198 0.21575 47 20 C 1S 0.04800 0.35046 0.01646 0.11001 -0.24802 48 1PX -0.02303 -0.09016 -0.00936 -0.01439 0.08108 49 1PY -0.00740 -0.05492 0.01210 -0.02160 -0.17212 50 1PZ 0.01326 0.07845 0.00442 -0.03672 -0.06926 51 21 H 1S 0.01230 0.10533 0.00685 0.05477 -0.11003 52 22 C 1S 0.07108 0.35475 0.04493 -0.02174 -0.45636 53 1PX -0.01674 0.03379 -0.01316 0.01683 -0.03328 54 1PY -0.02411 -0.10985 0.00216 0.00627 -0.01361 55 1PZ 0.00047 0.00148 -0.00298 -0.12034 0.00792 56 23 H 1S 0.02581 0.11396 0.02512 -0.00165 -0.21572 6 7 8 9 10 O O O O O Eigenvalues -- -0.94751 -0.87514 -0.80694 -0.78881 -0.76265 1 1 C 1S 0.26300 0.44492 -0.00013 0.00007 0.04522 2 1PX -0.02990 -0.10175 0.00006 -0.00004 -0.02896 3 1PY -0.00010 -0.00001 0.27553 0.10250 0.00020 4 1PZ -0.00148 0.07893 0.00032 0.00008 0.01561 5 2 C 1S -0.19948 0.24694 0.33452 0.09793 -0.03153 6 1PX 0.01066 0.11499 -0.01757 -0.01750 0.05429 7 1PY -0.04408 0.21851 -0.23654 -0.06910 -0.07582 8 1PZ 0.00051 -0.10976 -0.02972 0.00961 0.01599 9 3 C 1S -0.19917 0.24680 -0.33447 -0.09795 -0.03209 10 1PX 0.01081 0.11503 0.01760 0.01759 0.05437 11 1PY 0.04432 -0.21836 -0.23664 -0.06901 0.07542 12 1PZ 0.00063 -0.11025 0.02938 -0.00976 0.01630 13 4 H 1S 0.10475 0.23761 -0.00001 -0.00001 0.02245 14 5 H 1S -0.06933 0.09300 0.25422 0.05787 0.02980 15 6 H 1S -0.06906 0.09290 -0.25426 -0.05784 0.02927 16 7 H 1S 0.12942 0.23625 -0.00009 0.00006 0.03451 17 8 O 1S 0.05709 -0.37377 0.11189 0.04890 0.03069 18 1PX -0.13401 -0.10196 -0.28337 -0.11822 -0.01590 19 1PY -0.04605 -0.16836 -0.06139 -0.02389 0.03208 20 1PZ 0.08698 0.07547 0.24285 0.06879 0.02656 21 9 O 1S 0.05730 -0.37383 -0.11172 -0.04882 0.03058 22 1PX -0.13423 -0.10188 0.28355 0.11814 -0.01549 23 1PY 0.04593 0.16816 -0.06083 -0.02372 -0.03220 24 1PZ 0.08716 0.07575 -0.24297 -0.06880 0.02600 25 10 C 1S -0.30789 -0.01989 -0.16871 0.32079 -0.14998 26 1PX 0.03335 -0.02464 -0.01244 -0.02537 0.04568 27 1PY -0.05555 0.00187 0.09320 -0.17499 -0.15452 28 1PZ -0.04752 0.00076 -0.00682 0.02842 -0.18482 29 11 C 1S -0.30719 -0.01984 0.16883 -0.32073 -0.15000 30 1PX 0.03333 -0.02468 0.01224 0.02558 0.04541 31 1PY 0.05615 -0.00190 0.09301 -0.17493 0.15511 32 1PZ -0.04758 0.00078 0.00726 -0.02886 -0.18441 33 12 H 1S -0.14622 0.00883 -0.08941 0.19359 -0.08443 34 13 H 1S -0.13684 -0.01729 -0.09950 0.17863 -0.09850 35 14 H 1S -0.14591 0.00891 0.08954 -0.19358 -0.08456 36 15 H 1S -0.13646 -0.01728 0.09956 -0.17855 -0.09842 37 16 C 1S 0.38920 -0.06730 0.01492 -0.29301 -0.20650 38 1PX 0.00509 -0.01898 -0.00863 0.01651 -0.16883 39 1PY 0.08401 -0.01095 -0.00836 0.19014 -0.22903 40 1PZ -0.02052 -0.01293 -0.02888 0.01051 0.15841 41 17 H 1S 0.16827 -0.02904 0.01812 -0.18463 -0.14941 42 18 C 1S 0.05919 -0.03104 -0.06241 -0.05675 0.35760 43 1PX 0.12941 -0.03425 -0.01430 -0.17751 -0.03262 44 1PY 0.03352 -0.00048 -0.00329 -0.01285 -0.14381 45 1PZ -0.15322 -0.01193 -0.10795 0.24312 -0.00958 46 19 H 1S 0.00553 -0.01157 -0.01570 -0.01107 0.25226 47 20 C 1S 0.38979 -0.06733 -0.01452 0.29328 -0.20633 48 1PX 0.00500 -0.01899 0.00887 -0.01671 -0.16929 49 1PY -0.08353 0.01094 -0.00877 0.18990 0.22837 50 1PZ -0.02060 -0.01290 0.02872 -0.01013 0.15906 51 21 H 1S 0.16853 -0.02907 -0.01790 0.18482 -0.14932 52 22 C 1S 0.06037 -0.03106 0.06188 0.05649 0.35776 53 1PX 0.12956 -0.03427 0.01451 0.17756 -0.03275 54 1PY -0.03280 0.00039 -0.00387 -0.01193 0.14377 55 1PZ -0.15323 -0.01193 0.10800 -0.24310 -0.00919 56 23 H 1S 0.00608 -0.01162 0.01524 0.01088 0.25231 11 12 13 14 15 O O O O O Eigenvalues -- -0.65848 -0.64640 -0.62623 -0.59715 -0.57484 1 1 C 1S 0.10307 -0.00911 0.02541 0.00013 0.14236 2 1PX -0.26539 0.30006 -0.03396 -0.00052 -0.30884 3 1PY -0.00019 -0.00048 -0.00035 0.15658 0.00053 4 1PZ 0.15064 0.39745 0.20936 -0.00021 0.15257 5 2 C 1S 0.08110 -0.00477 0.03783 -0.04204 -0.02287 6 1PX 0.10382 0.09498 0.14222 -0.10366 -0.24765 7 1PY -0.27095 0.00008 -0.07600 0.03148 -0.19297 8 1PZ -0.20497 0.17843 -0.02283 0.06808 0.21277 9 3 C 1S 0.08103 -0.00479 0.03781 0.04186 -0.02204 10 1PX 0.10358 0.09501 0.14204 0.10315 -0.24695 11 1PY 0.27136 -0.00044 0.07605 0.03186 0.19298 12 1PZ -0.20449 0.17859 -0.02260 -0.06758 0.21222 13 4 H 1S 0.14628 0.28040 0.14802 -0.00023 0.16665 14 5 H 1S 0.26976 -0.04318 0.08529 -0.09836 -0.06772 15 6 H 1S 0.26970 -0.04341 0.08513 0.09800 -0.06641 16 7 H 1S 0.18563 -0.27106 -0.00864 0.00050 0.24813 17 8 O 1S 0.15041 -0.02388 0.11405 -0.02638 -0.15783 18 1PX -0.04980 0.24239 0.02016 -0.13322 0.32627 19 1PY 0.29390 -0.00508 0.18163 -0.04277 -0.00814 20 1PZ -0.03163 0.25581 0.11037 0.10784 -0.28874 21 9 O 1S 0.15044 -0.02390 0.11402 0.02600 -0.15734 22 1PX -0.04973 0.24225 0.02003 0.13344 0.32738 23 1PY -0.29383 0.00458 -0.18186 -0.04233 0.00822 24 1PZ -0.03217 0.25591 0.11023 -0.10871 -0.28932 25 10 C 1S 0.02855 -0.03498 -0.01890 0.16995 -0.00818 26 1PX -0.07333 -0.21967 0.00255 -0.01393 -0.01670 27 1PY -0.03163 -0.05264 0.14584 -0.06470 -0.01340 28 1PZ 0.11886 -0.01291 -0.16435 0.17543 -0.08412 29 11 C 1S 0.02863 -0.03527 -0.01917 -0.16985 -0.00760 30 1PX -0.07337 -0.21987 0.00286 0.01374 -0.01704 31 1PY 0.03122 0.05220 -0.14547 -0.06421 0.01384 32 1PZ 0.11905 -0.01288 -0.16492 -0.17556 -0.08325 33 12 H 1S 0.08456 0.14888 -0.06119 0.13048 -0.00101 34 13 H 1S 0.04594 -0.09688 -0.12018 0.17291 -0.04955 35 14 H 1S 0.08471 0.14871 -0.06156 -0.13049 -0.00041 36 15 H 1S 0.04591 -0.09728 -0.12028 -0.17283 -0.04891 37 16 C 1S 0.01594 0.02133 -0.03860 0.23036 0.01974 38 1PX 0.06415 0.03491 -0.19025 0.12638 0.03826 39 1PY -0.05059 -0.01991 0.19516 -0.12265 0.06448 40 1PZ -0.15006 -0.12501 0.18302 -0.11076 0.03224 41 17 H 1S 0.11206 0.08412 -0.22840 0.25232 -0.01265 42 18 C 1S -0.04153 -0.00748 -0.05308 -0.21495 0.00901 43 1PX -0.05069 -0.09572 -0.02272 0.13567 -0.01332 44 1PY -0.12894 -0.08494 0.30538 0.17913 0.02792 45 1PZ -0.05400 -0.05515 -0.00417 -0.00285 0.06054 46 19 H 1S 0.07583 0.06375 -0.21785 -0.24564 -0.01453 47 20 C 1S 0.01585 0.02106 -0.03895 -0.23033 0.02038 48 1PX 0.06411 0.03480 -0.19011 -0.12626 0.03884 49 1PY 0.05110 0.02019 -0.19620 -0.12323 -0.06418 50 1PZ -0.14987 -0.12487 0.18252 0.11012 0.03130 51 21 H 1S 0.11198 0.08385 -0.22875 -0.25225 -0.01166 52 22 C 1S -0.04151 -0.00723 -0.05278 0.21505 0.00800 53 1PX -0.05096 -0.09618 -0.02226 -0.13617 -0.01328 54 1PY 0.12910 0.08510 -0.30509 0.17900 -0.02852 55 1PZ -0.05362 -0.05497 -0.00504 0.00324 0.06021 56 23 H 1S 0.07595 0.06405 -0.21745 0.24581 -0.01527 16 17 18 19 20 O O O O O Eigenvalues -- -0.57114 -0.55783 -0.52762 -0.50778 -0.50224 1 1 C 1S -0.00032 0.04367 -0.00719 0.00001 0.07170 2 1PX 0.00109 0.13608 0.00280 0.00025 0.36715 3 1PY 0.33684 -0.00090 0.00007 -0.04813 0.00008 4 1PZ 0.00097 0.32455 0.06681 -0.00027 -0.12278 5 2 C 1S -0.18731 0.03885 0.03403 0.04253 -0.05539 6 1PX -0.18695 -0.05783 0.03562 -0.01663 -0.03533 7 1PY 0.12336 -0.01993 0.07104 -0.00976 -0.41235 8 1PZ 0.23299 -0.03477 -0.03424 -0.02756 -0.15737 9 3 C 1S 0.18755 0.03818 0.03420 -0.04252 -0.05545 10 1PX 0.18763 -0.05841 0.03579 0.01679 -0.03573 11 1PY 0.12289 0.01957 -0.07086 -0.00946 0.41269 12 1PZ -0.23426 -0.03401 -0.03450 0.02728 -0.15728 13 4 H 1S 0.00036 0.24710 0.03295 -0.00013 -0.02629 14 5 H 1S -0.30789 0.02837 -0.00138 0.02172 0.24868 15 6 H 1S 0.30832 0.02744 -0.00113 -0.02145 0.24899 16 7 H 1S -0.00104 -0.14897 -0.02277 -0.00013 -0.20113 17 8 O 1S -0.08412 -0.00238 0.04397 0.02649 -0.13509 18 1PX -0.27473 0.12617 -0.03033 0.06083 -0.00665 19 1PY -0.12215 0.01962 0.06754 0.08972 -0.31176 20 1PZ 0.17152 0.05216 0.06621 0.08526 -0.04337 21 9 O 1S 0.08506 -0.00270 0.04408 -0.02660 -0.13530 22 1PX 0.27368 0.12538 -0.03028 -0.06107 -0.00562 23 1PY -0.12218 -0.01922 -0.06786 0.09026 0.31248 24 1PZ -0.17009 0.05267 0.06576 -0.08496 -0.04173 25 10 C 1S -0.07233 -0.03009 -0.00748 0.03651 0.00294 26 1PX 0.04913 0.37646 0.20154 0.18206 -0.00111 27 1PY 0.02653 -0.01320 -0.26919 0.01301 -0.02036 28 1PZ -0.09869 0.22289 -0.22136 -0.12176 -0.02831 29 11 C 1S 0.07224 -0.03061 -0.00746 -0.03647 0.00299 30 1PX -0.04819 0.37656 0.20121 -0.18184 -0.00049 31 1PY 0.02599 0.01295 0.27013 0.01240 0.02046 32 1PZ 0.09983 0.22214 -0.22080 0.12158 -0.02803 33 12 H 1S -0.08891 -0.19171 -0.10189 -0.13135 0.00098 34 13 H 1S -0.06815 0.26367 0.03718 0.03341 -0.01050 35 14 H 1S 0.08859 -0.19190 -0.10212 0.13121 0.00056 36 15 H 1S 0.06890 0.26318 0.03737 -0.03360 -0.01004 37 16 C 1S -0.05614 -0.00090 -0.00243 0.01897 0.00338 38 1PX -0.03528 0.02292 0.22964 -0.17921 -0.01213 39 1PY 0.02468 -0.10827 0.28625 0.02527 0.12614 40 1PZ 0.08888 0.12328 -0.09306 0.25823 0.01067 41 17 H 1S -0.09494 -0.01754 0.03771 -0.20236 -0.05210 42 18 C 1S 0.12137 -0.01854 0.01884 0.07911 -0.00862 43 1PX 0.02111 0.20437 -0.16126 0.14722 -0.04299 44 1PY -0.05797 -0.01815 -0.04410 0.40006 0.00789 45 1PZ 0.04889 -0.01415 0.35742 0.05371 0.03129 46 19 H 1S 0.09193 -0.01995 0.04187 -0.27610 0.00021 47 20 C 1S 0.05602 -0.00127 -0.00254 -0.01896 0.00327 48 1PX 0.03491 0.02244 0.22997 0.17971 -0.01205 49 1PY 0.02571 0.10777 -0.28568 0.02605 -0.12624 50 1PZ -0.08823 0.12395 -0.09358 -0.25803 0.01073 51 21 H 1S 0.09470 -0.01803 0.03741 0.20239 -0.05247 52 22 C 1S -0.12141 -0.01803 0.01890 -0.07905 -0.00851 53 1PX -0.02009 0.20422 -0.16140 -0.14826 -0.04244 54 1PY -0.05785 0.01905 0.04247 0.39989 -0.00805 55 1PZ -0.04957 -0.01405 0.35750 -0.05221 0.03142 56 23 H 1S -0.09202 -0.01938 0.04168 0.27615 0.00021 21 22 23 24 25 O O O O O Eigenvalues -- -0.48914 -0.48848 -0.47569 -0.46250 -0.43252 1 1 C 1S 0.02237 -0.00018 0.00016 0.03533 -0.00001 2 1PX 0.03890 -0.00050 0.00017 -0.12681 0.00018 3 1PY -0.00110 -0.22552 -0.04114 0.00042 0.00841 4 1PZ 0.01053 -0.00004 -0.00052 -0.25528 0.00043 5 2 C 1S 0.00157 0.07107 0.00266 0.00971 -0.01932 6 1PX 0.03442 -0.11134 -0.14509 0.26074 -0.05420 7 1PY -0.05697 0.03696 0.01441 -0.11635 0.01673 8 1PZ 0.01354 0.16947 -0.09624 0.28001 -0.04557 9 3 C 1S 0.00092 -0.07099 -0.00273 0.00997 0.01919 10 1PX 0.03532 0.11064 0.14603 0.26063 0.05354 11 1PY 0.05738 0.03584 0.01573 0.11601 0.01630 12 1PZ 0.01148 -0.16953 0.09692 0.27956 0.04517 13 4 H 1S 0.00660 0.00010 -0.00029 -0.22833 0.00039 14 5 H 1S 0.03611 -0.09090 -0.00013 0.01826 -0.01865 15 6 H 1S 0.03721 0.09003 0.00070 0.01838 0.01835 16 7 H 1S -0.01923 0.00021 0.00009 0.20381 -0.00032 17 8 O 1S -0.00567 0.18920 0.03607 -0.02148 -0.00040 18 1PX 0.01246 -0.19665 0.25565 0.16803 0.21476 19 1PY -0.02130 0.57451 0.14529 -0.05837 -0.00959 20 1PZ 0.02443 -0.02680 0.40167 0.18458 0.27544 21 9 O 1S -0.00759 -0.18888 -0.03636 -0.02143 0.00043 22 1PX 0.01521 0.19640 -0.25520 0.16934 -0.21516 23 1PY 0.02704 0.57353 0.14691 0.05797 -0.00907 24 1PZ 0.02556 0.02773 -0.40113 0.18597 -0.27620 25 10 C 1S 0.07897 -0.00872 -0.01033 -0.01554 0.03056 26 1PX 0.14226 -0.06984 0.24489 0.17359 -0.20220 27 1PY 0.37920 0.00116 -0.01136 0.02132 -0.01950 28 1PZ -0.25904 -0.03269 0.12603 0.12258 -0.33886 29 11 C 1S 0.07904 0.00787 0.01058 -0.01537 -0.03055 30 1PX 0.14451 0.06805 -0.24396 0.17477 0.20244 31 1PY -0.37817 0.00529 -0.01308 -0.02131 -0.02031 32 1PZ -0.25955 0.03529 -0.12612 0.12361 0.33890 33 12 H 1S -0.19979 0.04036 -0.16822 -0.11318 0.08674 34 13 H 1S -0.12607 -0.05395 0.18145 0.14247 -0.27773 35 14 H 1S -0.20109 -0.03799 0.16699 -0.11370 -0.08656 36 15 H 1S -0.12466 0.05512 -0.18146 0.14378 0.27780 37 16 C 1S -0.05972 0.00916 -0.03248 -0.02529 0.03788 38 1PX 0.13113 0.01455 0.10233 -0.14338 0.09549 39 1PY -0.28595 -0.00437 -0.00394 0.11001 -0.00150 40 1PZ -0.18114 -0.02953 -0.01730 -0.16650 -0.12512 41 17 H 1S 0.22263 0.02803 0.03298 -0.02369 0.14285 42 18 C 1S 0.01108 0.00259 -0.01199 -0.02368 0.03779 43 1PX -0.04872 -0.03730 0.09093 -0.16968 -0.17035 44 1PY 0.05990 -0.01219 -0.19651 -0.02012 0.12319 45 1PZ 0.07448 -0.00436 0.08094 -0.11391 0.17986 46 19 H 1S -0.03929 0.01210 0.12588 0.03537 -0.07204 47 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0.02130 0.04861 0.17832 35 14 H 1S -0.16833 -0.01371 0.01111 0.19767 0.08909 36 15 H 1S 0.22708 0.01484 0.02730 -0.04924 0.17742 37 16 C 1S -0.09864 -0.05354 -0.04221 0.38934 -0.17060 38 1PX 0.22479 0.05630 0.03877 -0.13011 -0.03166 39 1PY 0.07040 0.03850 0.01350 -0.04179 0.08458 40 1PZ -0.26752 -0.05436 -0.02660 0.07840 0.03592 41 17 H 1S -0.19496 -0.00559 -0.00992 -0.21341 0.20339 42 18 C 1S 0.31099 0.05995 0.00928 -0.32713 -0.15748 43 1PX 0.16616 0.04446 0.02480 -0.13070 0.11542 44 1PY 0.12319 0.05961 0.11738 -0.01855 0.33267 45 1PZ -0.05792 -0.03740 0.00310 0.15790 -0.00714 46 19 H 1S -0.09834 0.01602 0.08484 0.22556 0.42613 47 20 C 1S -0.09897 -0.02715 -0.06264 -0.38825 -0.17190 48 1PX 0.22517 0.02347 0.06424 0.12995 -0.03093 49 1PY -0.06909 -0.00306 -0.04027 -0.04072 -0.08487 50 1PZ -0.26746 -0.01219 -0.05910 -0.07820 0.03507 51 21 H 1S -0.19468 -0.00861 -0.00761 0.21269 0.20387 52 22 C 1S 0.31146 -0.00580 0.05997 0.32716 -0.15610 53 1PX 0.16640 0.01288 0.04939 0.13005 0.11659 54 1PY -0.12250 -0.09812 -0.08759 -0.01607 -0.33256 55 1PZ -0.05814 0.01208 -0.03547 -0.15767 -0.00845 56 23 H 1S -0.09888 0.07748 0.03751 -0.22723 0.42526 51 52 53 54 55 V V V V V Eigenvalues -- 0.22326 0.23056 0.23375 0.23776 0.23990 1 1 C 1S -0.00002 0.02525 -0.00005 0.00012 -0.00012 2 1PX -0.00004 -0.00991 0.00004 -0.00003 0.00007 3 1PY 0.00826 0.00000 0.00171 -0.01310 0.00048 4 1PZ 0.00002 0.02628 -0.00008 0.00011 -0.00016 5 2 C 1S 0.00266 -0.01598 0.00583 0.00762 0.00314 6 1PX 0.00602 -0.00287 0.01474 -0.01017 0.00477 7 1PY -0.00785 0.01349 -0.02528 0.00518 0.00244 8 1PZ -0.00555 0.00007 -0.00936 0.00600 0.00489 9 3 C 1S -0.00250 -0.01603 -0.00575 -0.00763 -0.00301 10 1PX -0.00595 -0.00297 -0.01472 0.01019 -0.00482 11 1PY -0.00769 -0.01363 -0.02525 0.00519 0.00256 12 1PZ 0.00542 0.00010 0.00934 -0.00599 -0.00486 13 4 H 1S 0.00000 -0.05468 0.00015 -0.00028 0.00032 14 5 H 1S -0.01547 0.02070 -0.03443 0.00409 0.00055 15 6 H 1S 0.01516 0.02091 0.03436 -0.00407 -0.00070 16 7 H 1S 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0.39217 -0.01708 36 15 H 1S 0.41044 0.19023 -0.00233 0.29923 0.06272 37 16 C 1S 0.06005 -0.20133 -0.30985 -0.04915 0.05219 38 1PX -0.00193 -0.07857 -0.11344 0.07993 -0.25488 39 1PY -0.10258 0.17013 -0.13347 0.05677 0.20100 40 1PZ 0.01890 0.11053 0.14870 -0.06744 0.32654 41 17 H 1S -0.08009 0.31712 0.30428 -0.01775 0.34604 42 18 C 1S -0.12050 0.18257 -0.18088 0.09506 -0.09107 43 1PX -0.07777 0.01891 0.07315 0.07339 -0.09589 44 1PY 0.06383 -0.18905 0.26973 -0.03152 -0.29306 45 1PZ 0.00820 -0.03582 -0.03640 -0.10388 -0.00355 46 19 H 1S 0.13182 -0.28647 0.34144 -0.07461 -0.18172 47 20 C 1S -0.06034 -0.19999 0.31058 0.04978 -0.05372 48 1PX 0.00205 -0.07729 0.11406 -0.08000 0.25471 49 1PY -0.10267 -0.17081 -0.13223 0.05691 0.20124 50 1PZ -0.01912 0.10856 -0.14942 0.06738 -0.32548 51 21 H 1S 0.08048 0.31498 -0.30548 0.01699 -0.34446 52 22 C 1S 0.12039 0.18365 0.18007 -0.09519 0.09119 53 1PX 0.07773 0.01836 -0.07367 -0.07372 0.09764 54 1PY 0.06349 0.18994 0.26884 -0.03192 -0.29304 55 1PZ 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1PX 0.13574 54 1PY -0.00056 55 1PZ -0.19136 56 23 H 1S -0.02350 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12632 2 1PX -0.10948 0.96149 3 1PY -0.00009 -0.00010 0.69197 4 1PZ 0.08375 0.10403 -0.00034 1.01349 5 2 C 1S 0.02036 0.00206 -0.04191 -0.00364 1.12672 6 1PX -0.02220 0.01167 -0.04677 -0.01766 0.10801 7 1PY -0.04966 -0.02493 -0.01641 0.02142 -0.02673 8 1PZ 0.03376 -0.00124 0.05767 -0.01005 -0.08589 9 3 C 1S 0.02037 0.00208 0.04194 -0.00356 0.33789 10 1PX -0.02225 0.01161 0.04696 -0.01751 0.06726 11 1PY 0.04959 0.02493 -0.01616 -0.02144 -0.50138 12 1PZ 0.03384 -0.00124 -0.05752 -0.01016 0.04508 13 4 H 1S 0.56147 0.11335 -0.00080 0.79250 0.02693 14 5 H 1S 0.04737 0.04977 -0.07502 -0.03687 0.62156 15 6 H 1S 0.04736 0.04977 0.07513 -0.03671 -0.04343 16 7 H 1S 0.55956 -0.74310 0.00032 -0.30294 0.02685 17 8 O 1S 0.06119 0.12068 0.23827 -0.09389 0.01774 18 1PX -0.16287 -0.06849 -0.31617 0.13755 -0.00889 19 1PY -0.33969 -0.40603 -0.46077 0.31583 0.06840 20 1PZ 0.12464 0.13302 0.26566 0.00276 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0.127792 8 O -0.420411 9 O -0.420312 10 C -0.257245 11 C -0.257243 12 H 0.144043 13 H 0.138371 14 H 0.143974 15 H 0.138384 16 C -0.203235 17 H 0.141729 18 C -0.088294 19 H 0.130801 20 C -0.203582 21 H 0.141757 22 C -0.087882 23 H 0.130814 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.459286 2 C 0.184493 3 C 0.184552 8 O -0.420411 9 O -0.420312 10 C 0.025169 11 C 0.025116 16 C -0.061506 18 C 0.042507 20 C -0.061825 22 C 0.042932 APT charges: 1 1 C 0.206728 2 C -0.001590 3 C -0.001504 4 H 0.124766 5 H 0.186083 6 H 0.186056 7 H 0.127792 8 O -0.420411 9 O -0.420312 10 C -0.257245 11 C -0.257243 12 H 0.144043 13 H 0.138371 14 H 0.143974 15 H 0.138384 16 C -0.203235 17 H 0.141729 18 C -0.088294 19 H 0.130801 20 C -0.203582 21 H 0.141757 22 C -0.087882 23 H 0.130814 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.459286 2 C 0.184493 3 C 0.184552 8 O -0.420411 9 O -0.420312 10 C 0.025169 11 C 0.025116 16 C -0.061506 18 C 0.042507 20 C -0.061825 22 C 0.042932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2066 Y= -0.0005 Z= 0.2751 Tot= 0.3441 N-N= 3.828023546050D+02 E-N=-6.892673802026D+02 KE=-3.755051874525D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173302 -1.026543 2 O -1.084028 -1.116218 3 O -1.063292 -0.868700 4 O -0.973698 -0.969462 5 O -0.949335 -0.986681 6 O -0.947514 -0.970787 7 O -0.875139 -0.803294 8 O -0.806940 -0.746062 9 O -0.788808 -0.810342 10 O -0.762652 -0.792706 11 O -0.658480 -0.624367 12 O -0.646396 -0.610706 13 O -0.626225 -0.625611 14 O -0.597149 -0.641523 15 O -0.574840 -0.471022 16 O -0.571139 -0.539359 17 O -0.557830 -0.580861 18 O -0.527619 -0.501495 19 O -0.507780 -0.530175 20 O -0.502239 -0.455032 21 O -0.489139 -0.517747 22 O -0.488482 -0.337750 23 O -0.475692 -0.414283 24 O -0.462500 -0.465464 25 O -0.432522 -0.423731 26 O -0.425979 -0.431182 27 O -0.422224 -0.445059 28 O -0.395211 -0.400406 29 O -0.312475 -0.379645 30 O -0.304874 -0.289045 31 V 0.016427 -0.302912 32 V 0.019938 -0.276484 33 V 0.057785 -0.187285 34 V 0.077628 -0.151565 35 V 0.083533 -0.259920 36 V 0.107034 -0.134071 37 V 0.150253 -0.219365 38 V 0.153166 -0.230366 39 V 0.158530 -0.114947 40 V 0.170122 -0.204156 41 V 0.176883 -0.222630 42 V 0.176915 -0.272499 43 V 0.183066 -0.194602 44 V 0.184240 -0.245843 45 V 0.199166 -0.259269 46 V 0.205116 -0.237311 47 V 0.208802 -0.242716 48 V 0.208840 -0.247985 49 V 0.216789 -0.265375 50 V 0.217254 -0.265062 51 V 0.223256 -0.253020 52 V 0.230562 -0.266132 53 V 0.233752 -0.246788 54 V 0.237756 -0.269773 55 V 0.239903 -0.204312 56 V 0.241246 -0.244276 Total kinetic energy from orbitals=-3.755051874525D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.390 0.036 81.767 -18.477 0.026 46.276 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065515 0.000051875 -0.000055352 2 6 -0.018442190 0.007039438 -0.011475270 3 6 -0.018389902 -0.007023060 -0.011547459 4 1 0.000001539 -0.000008526 0.000035895 5 1 -0.000023795 -0.000036252 0.000004369 6 1 0.000009002 0.000012265 0.000025735 7 1 0.000033785 -0.000013343 0.000028591 8 8 -0.000104313 0.000011566 0.000008155 9 8 0.000003719 -0.000038393 -0.000028470 10 6 -0.000039493 0.000019847 -0.000032092 11 6 0.000070869 -0.000023690 0.000002672 12 1 0.000020086 -0.000000301 0.000003541 13 1 0.000024988 -0.000007218 0.000013111 14 1 0.000002257 0.000016583 -0.000029964 15 1 -0.000003828 -0.000004178 0.000009912 16 6 0.000007518 0.000087002 -0.000007253 17 1 0.000014596 -0.000020953 0.000016558 18 6 0.018459920 -0.007052646 0.011498997 19 1 -0.000003614 0.000046306 -0.000008270 20 6 -0.000044673 -0.000106321 0.000017454 21 1 0.000012021 0.000028808 -0.000019928 22 6 0.018440885 0.007059771 0.011525674 23 1 0.000016137 -0.000038582 0.000013396 ------------------------------------------------------------------- Cartesian Forces: Max 0.018459920 RMS 0.005500668 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028321079 RMS 0.003393693 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 --- -0.02651 0.00002 0.00114 0.00207 0.00410 Eigenvalues --- 0.00517 0.00987 0.01030 0.01092 0.01115 Eigenvalues --- 0.01366 0.01701 0.01856 0.01950 0.02205 Eigenvalues --- 0.02325 0.02474 0.02638 0.02859 0.02922 Eigenvalues --- 0.03211 0.03366 0.03726 0.03881 0.04249 Eigenvalues --- 0.04310 0.04474 0.04860 0.05118 0.05553 Eigenvalues --- 0.07113 0.07437 0.09427 0.09941 0.10380 Eigenvalues --- 0.10570 0.10990 0.11191 0.12614 0.13971 Eigenvalues --- 0.16882 0.18774 0.20157 0.21477 0.23113 Eigenvalues --- 0.23490 0.24561 0.25449 0.26140 0.26348 Eigenvalues --- 0.26436 0.27058 0.27917 0.28052 0.28383 Eigenvalues --- 0.28547 0.31603 0.35909 0.37389 0.41658 Eigenvalues --- 0.54174 0.56688 0.65438 Eigenvectors required to have negative eigenvalues: R8 D21 D20 D23 D43 1 -0.54251 0.24725 -0.23711 0.18945 -0.17965 D90 D106 D42 D92 D28 1 -0.17744 0.17179 -0.17004 -0.16607 0.16018 RFO step: Lambda0=1.917904461D-02 Lambda=-1.04428521D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.869 Iteration 1 RMS(Cart)= 0.03568327 RMS(Int)= 0.00277408 Iteration 2 RMS(Cart)= 0.00243682 RMS(Int)= 0.00134858 Iteration 3 RMS(Cart)= 0.00001021 RMS(Int)= 0.00134854 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00134854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07332 -0.00325 0.00000 -0.00093 -0.00115 2.07217 R2 2.07548 -0.00004 0.00000 0.00108 0.00108 2.07656 R3 2.74769 -0.00307 0.00000 -0.00401 -0.00504 2.74265 R4 2.74748 0.00028 0.00000 -0.00218 -0.00325 2.74423 R5 2.59573 -0.00462 0.00000 0.03406 0.03493 2.63066 R6 2.02405 0.00002 0.00000 0.00511 0.00511 2.02916 R7 2.66883 -0.00064 0.00000 0.00281 0.00338 2.67221 R8 4.21218 0.02832 0.00000 -0.20217 -0.20303 4.00915 R9 2.02425 0.00000 0.00000 0.00368 0.00368 2.02793 R10 2.66865 -0.00355 0.00000 0.00027 -0.00001 2.66864 R11 4.35164 -0.00125 0.00000 -0.03596 -0.03573 4.31591 R12 4.34759 0.00304 0.00000 -0.04720 -0.04713 4.30045 R13 4.44036 0.01285 0.00000 0.01600 0.01615 4.45652 R14 4.43818 0.00292 0.00000 -0.00964 -0.00939 4.42879 R15 2.91051 0.00145 0.00000 0.00147 0.00119 2.91170 R16 2.09561 0.00065 0.00000 0.00098 0.00102 2.09663 R17 2.09930 0.00003 0.00000 -0.00294 -0.00294 2.09636 R18 2.84525 0.00102 0.00000 0.00632 0.00648 2.85173 R19 2.09541 0.00778 0.00000 0.00185 0.00240 2.09782 R20 2.09950 0.00000 0.00000 -0.00224 -0.00224 2.09726 R21 2.84535 -0.00173 0.00000 0.00235 0.00223 2.84759 R22 2.05122 0.00001 0.00000 -0.00027 -0.00027 2.05095 R23 2.58054 0.00273 0.00000 0.03393 0.03402 2.61457 R24 2.71223 0.00255 0.00000 -0.03732 -0.03676 2.67547 R25 2.06111 -0.00004 0.00000 -0.00152 -0.00152 2.05958 R26 2.05107 0.00003 0.00000 -0.00090 -0.00090 2.05017 R27 2.58068 -0.00025 0.00000 0.02997 0.03041 2.61109 R28 2.06113 -0.00004 0.00000 -0.00100 -0.00100 2.06013 A1 2.02369 -0.00068 0.00000 -0.00698 -0.00692 2.01677 A2 1.89685 0.00050 0.00000 0.00344 0.00373 1.90058 A3 1.89709 -0.00053 0.00000 0.00415 0.00412 1.90122 A4 1.89040 -0.00078 0.00000 -0.00189 -0.00207 1.88833 A5 1.89063 0.00081 0.00000 -0.00161 -0.00151 1.88911 A6 1.85842 0.00081 0.00000 0.00374 0.00342 1.86184 A7 2.35394 -0.00045 0.00000 -0.05067 -0.05891 2.29503 A8 1.91605 -0.00113 0.00000 -0.00855 -0.00928 1.90678 A9 1.88090 0.00284 0.00000 0.01153 0.01180 1.89270 A10 1.94597 0.00102 0.00000 -0.00545 -0.01204 1.93393 A11 1.40684 0.00117 0.00000 0.13910 0.14210 1.54894 A12 1.78159 -0.00324 0.00000 0.00009 -0.00048 1.78111 A13 2.35355 -0.00030 0.00000 -0.04388 -0.04889 2.30466 A14 1.91617 0.00318 0.00000 -0.00495 -0.00549 1.91068 A15 1.94567 -0.00123 0.00000 -0.00912 -0.01617 1.92950 A16 1.76962 0.00238 0.00000 0.00378 0.00391 1.77353 A17 1.77090 0.00331 0.00000 0.01040 0.01029 1.78119 A18 1.05535 -0.00124 0.00000 0.01309 0.01299 1.06834 A19 1.86702 -0.00160 0.00000 0.00458 0.00543 1.87245 A20 1.55100 -0.00115 0.00000 -0.01599 -0.01591 1.53509 A21 1.58886 0.00324 0.00000 0.01154 0.01108 1.59994 A22 1.86707 -0.00123 0.00000 0.00508 0.00569 1.87276 A23 1.55249 -0.00066 0.00000 -0.00758 -0.00731 1.54518 A24 1.58821 0.00233 0.00000 0.00883 0.00872 1.59693 A25 1.92907 0.00166 0.00000 0.00391 0.00361 1.93268 A26 1.91079 -0.00100 0.00000 0.00210 0.00232 1.91310 A27 1.97842 -0.00010 0.00000 -0.01206 -0.01262 1.96580 A28 1.84350 -0.00164 0.00000 0.00486 0.00484 1.84834 A29 1.92063 0.00024 0.00000 -0.00786 -0.00724 1.91339 A30 1.87575 0.00068 0.00000 0.01052 0.01051 1.88626 A31 1.92915 -0.00581 0.00000 -0.00143 -0.00150 1.92766 A32 1.91065 0.00126 0.00000 0.00449 0.00470 1.91535 A33 1.97843 0.00223 0.00000 -0.01057 -0.01198 1.96646 A34 1.84344 0.00196 0.00000 0.01245 0.01227 1.85571 A35 1.92127 0.00620 0.00000 -0.00329 -0.00217 1.91910 A36 1.87519 -0.00587 0.00000 0.00015 0.00039 1.87558 A37 0.92862 -0.00095 0.00000 0.00587 0.00554 0.93416 A38 2.17771 0.00326 0.00000 -0.02380 -0.02383 2.15389 A39 1.92249 0.00498 0.00000 -0.03546 -0.03562 1.88687 A40 0.92877 -0.00298 0.00000 0.00339 0.00310 0.93187 A41 2.17880 0.00381 0.00000 -0.01544 -0.01581 2.16299 A42 1.92069 0.00566 0.00000 -0.03257 -0.03241 1.88828 A43 2.12999 -0.00113 0.00000 -0.01434 -0.01365 2.11634 A44 2.07107 -0.00070 0.00000 0.02054 0.02121 2.09228 A45 2.06648 0.00228 0.00000 -0.00696 -0.00837 2.05811 A46 1.64468 -0.00232 0.00000 0.04767 0.04846 1.69314 A47 1.64215 0.00820 0.00000 0.05394 0.05518 1.69733 A48 1.70172 -0.00436 0.00000 0.00458 0.00436 1.70608 A49 2.12388 -0.00264 0.00000 -0.03055 -0.03446 2.08943 A50 1.99807 0.00110 0.00000 0.00614 0.00448 2.00255 A51 2.11782 0.00087 0.00000 -0.00946 -0.01085 2.10697 A52 2.07127 0.00047 0.00000 0.02287 0.02338 2.09465 A53 2.06621 -0.00096 0.00000 -0.01387 -0.01492 2.05128 A54 2.13007 0.00040 0.00000 -0.00956 -0.00903 2.12104 A55 2.12361 0.00025 0.00000 -0.02284 -0.02615 2.09746 A56 1.99814 -0.00032 0.00000 0.00064 -0.00055 1.99759 A57 2.11782 0.00090 0.00000 -0.00762 -0.00859 2.10923 D1 2.60189 0.00012 0.00000 -0.01264 -0.01269 2.58919 D2 -2.60229 -0.00046 0.00000 0.00252 0.00241 -2.59988 D3 -1.54790 -0.00099 0.00000 -0.01735 -0.01737 -1.56527 D4 -0.46889 -0.00157 0.00000 -0.00219 -0.00227 -0.47116 D5 0.46800 -0.00005 0.00000 -0.00885 -0.00905 0.45895 D6 1.54701 -0.00063 0.00000 0.00631 0.00604 1.55306 D7 2.03225 0.00319 0.00000 0.00138 0.00096 2.03321 D8 0.44861 0.00013 0.00000 -0.00574 -0.00562 0.44299 D9 -2.03858 0.00216 0.00000 -0.00631 -0.00658 -2.04517 D10 2.66096 -0.00091 0.00000 -0.01343 -0.01316 2.64780 D11 -0.00855 0.00313 0.00000 -0.00719 -0.00761 -0.01615 D12 -1.59219 0.00006 0.00000 -0.01431 -0.01418 -1.60637 D13 -2.03198 -0.00153 0.00000 0.00481 0.00502 -2.02696 D14 -0.44856 0.00073 0.00000 0.01166 0.01179 -0.43676 D15 2.03854 -0.00087 0.00000 0.01184 0.01192 2.05047 D16 -2.66122 0.00138 0.00000 0.01868 0.01870 -2.64252 D17 0.00866 -0.00078 0.00000 0.01291 0.01332 0.02198 D18 1.59208 0.00148 0.00000 0.01975 0.02009 1.61218 D19 0.00199 -0.00252 0.00000 -0.01052 -0.00791 -0.00592 D20 2.70833 0.00250 0.00000 -0.18754 -0.18142 2.52691 D21 -2.70615 -0.00096 0.00000 0.18686 0.18317 -2.52297 D22 0.00020 0.00405 0.00000 0.00984 0.00966 0.00986 D23 1.65001 0.00192 0.00000 0.18503 0.18229 1.83231 D24 -1.92683 0.00693 0.00000 0.00801 0.00878 -1.91805 D25 -0.00563 -0.00195 0.00000 -0.01414 -0.01425 -0.01988 D26 -1.56260 -0.00196 0.00000 -0.00898 -0.00938 -1.57198 D27 -2.82158 -0.00053 0.00000 0.14617 0.14772 -2.67385 D28 1.90464 -0.00054 0.00000 0.15133 0.15259 2.05723 D29 1.98608 -0.00077 0.00000 -0.00442 -0.00479 1.98130 D30 0.42911 -0.00078 0.00000 0.00075 0.00008 0.42919 D31 1.11454 -0.00031 0.00000 -0.00046 -0.00132 1.11323 D32 -1.01886 0.00158 0.00000 0.01702 0.01550 -1.00336 D33 3.12857 -0.00023 0.00000 0.01508 0.01355 -3.14107 D34 -2.82538 -0.00022 0.00000 -0.01308 -0.01048 -2.83586 D35 1.32441 0.00167 0.00000 0.00441 0.00633 1.33074 D36 -0.81136 -0.00014 0.00000 0.00246 0.00439 -0.80697 D37 -0.90296 0.00134 0.00000 0.00458 0.00470 -0.89827 D38 -3.03636 0.00323 0.00000 0.02206 0.02151 -3.01485 D39 1.11106 0.00142 0.00000 0.02012 0.01956 1.13062 D40 0.00532 -0.00444 0.00000 -0.00142 -0.00108 0.00424 D41 1.56093 -0.00468 0.00000 -0.01456 -0.01423 1.54670 D42 2.81987 -0.00072 0.00000 -0.14414 -0.14475 2.67512 D43 -1.90770 -0.00096 0.00000 -0.15728 -0.15790 -2.06561 D44 -0.33665 -0.00008 0.00000 0.00767 0.00784 -0.32880 D45 1.23854 0.00393 0.00000 -0.02115 -0.02113 1.21741 D46 -2.02662 -0.00244 0.00000 -0.00406 -0.00368 -2.03030 D47 -0.45143 0.00157 0.00000 -0.03288 -0.03266 -0.48409 D48 0.33711 0.00041 0.00000 -0.00156 -0.00160 0.33551 D49 -1.23481 -0.00276 0.00000 0.03110 0.03059 -1.20422 D50 2.02491 0.00118 0.00000 -0.00106 -0.00075 2.02416 D51 0.45299 -0.00199 0.00000 0.03160 0.03143 0.48443 D52 -0.24716 -0.00001 0.00000 0.00132 0.00126 -0.24590 D53 1.83162 0.00105 0.00000 0.00330 0.00287 1.83449 D54 -2.11391 0.00165 0.00000 -0.00288 -0.00368 -2.11759 D55 -0.03514 0.00271 0.00000 -0.00090 -0.00206 -0.03720 D56 0.24690 -0.00048 0.00000 -0.00560 -0.00566 0.24125 D57 -1.82934 -0.00130 0.00000 0.00097 0.00067 -1.82867 D58 2.11373 -0.00175 0.00000 -0.00073 -0.00022 2.11351 D59 0.03749 -0.00257 0.00000 0.00584 0.00611 0.04360 D60 0.00152 -0.00123 0.00000 -0.00602 -0.00597 -0.00445 D61 2.02503 -0.00145 0.00000 0.01090 0.01088 2.03591 D62 -2.16497 -0.00656 0.00000 0.00731 0.00680 -2.15817 D63 -2.02210 0.00039 0.00000 -0.01540 -0.01533 -2.03743 D64 0.00141 0.00017 0.00000 0.00152 0.00152 0.00292 D65 2.09459 -0.00494 0.00000 -0.00207 -0.00256 2.09203 D66 2.16710 0.00029 0.00000 -0.02233 -0.02199 2.14511 D67 -2.09258 0.00007 0.00000 -0.00540 -0.00514 -2.09772 D68 0.00061 -0.00504 0.00000 -0.00900 -0.00922 -0.00862 D69 0.41329 -0.00065 0.00000 0.03090 0.03041 0.44370 D70 1.43499 0.00114 0.00000 0.01702 0.01668 1.45167 D71 2.47845 -0.00192 0.00000 0.03823 0.03788 2.51634 D72 -2.78303 -0.00012 0.00000 0.02435 0.02415 -2.75888 D73 -1.78511 -0.00190 0.00000 0.04934 0.04925 -1.73586 D74 -0.76341 -0.00010 0.00000 0.03546 0.03551 -0.72790 D75 -1.19653 -0.00631 0.00000 0.01821 0.01848 -1.17805 D76 0.50435 0.00154 0.00000 0.10754 0.10671 0.61106 D77 -2.94582 -0.00054 0.00000 -0.01053 -0.01079 -2.95661 D78 0.97364 -0.00402 0.00000 0.00840 0.00859 0.98223 D79 2.67452 0.00383 0.00000 0.09773 0.09682 2.77134 D80 -0.77565 0.00175 0.00000 -0.02034 -0.02068 -0.79633 D81 2.97283 -0.00546 0.00000 0.01584 0.01629 2.98912 D82 -1.60947 0.00238 0.00000 0.10517 0.10452 -1.50496 D83 1.22354 0.00030 0.00000 -0.01290 -0.01299 1.21056 D84 -0.41657 0.00295 0.00000 -0.02461 -0.02438 -0.44095 D85 -1.43739 0.00323 0.00000 -0.00942 -0.00930 -1.44669 D86 -2.48157 0.00335 0.00000 -0.03638 -0.03633 -2.51790 D87 2.78079 0.00362 0.00000 -0.02119 -0.02125 2.75955 D88 1.78238 0.00614 0.00000 -0.04168 -0.04239 1.73999 D89 0.76155 0.00641 0.00000 -0.02649 -0.02730 0.73425 D90 -0.50571 0.00418 0.00000 -0.09473 -0.09427 -0.59998 D91 2.94514 0.00116 0.00000 0.00895 0.00916 2.95431 D92 -2.67648 0.00539 0.00000 -0.08249 -0.08198 -2.75846 D93 0.77437 0.00237 0.00000 0.02119 0.02146 0.79583 D94 1.60756 0.00309 0.00000 -0.09560 -0.09558 1.51198 D95 -1.22477 0.00008 0.00000 0.00808 0.00785 -1.21691 D96 -1.77617 0.00115 0.00000 -0.02215 -0.02264 -1.79881 D97 2.80473 -0.00088 0.00000 -0.10804 -0.10709 2.69764 D98 -0.00730 0.00136 0.00000 0.01572 0.01523 0.00792 D99 1.17368 0.00385 0.00000 -0.02450 -0.02506 1.14862 D100 -0.52860 0.00182 0.00000 -0.11039 -0.10951 -0.63811 D101 2.94255 0.00406 0.00000 0.01337 0.01280 2.95536 D102 -0.00072 0.00120 0.00000 0.00138 0.00136 0.00064 D103 2.95572 0.00070 0.00000 -0.00291 -0.00303 2.95268 D104 -2.95716 -0.00135 0.00000 0.00743 0.00760 -2.94956 D105 -0.00072 -0.00184 0.00000 0.00315 0.00320 0.00248 D106 0.53000 -0.00109 0.00000 0.10275 0.10251 0.63251 D107 -2.94187 0.00190 0.00000 -0.00680 -0.00648 -2.94835 D108 -2.80332 -0.00161 0.00000 0.10190 0.10164 -2.70168 D109 0.00800 0.00139 0.00000 -0.00766 -0.00735 0.00065 Item Value Threshold Converged? Maximum Force 0.028321 0.000450 NO RMS Force 0.003394 0.000300 NO Maximum Displacement 0.178804 0.001800 NO RMS Displacement 0.036301 0.001200 NO Predicted change in Energy= 6.853385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358134 -0.001521 0.357706 2 6 0 -0.619159 -0.698955 -0.991143 3 6 0 -0.629863 0.693047 -1.002143 4 1 0 -2.247531 0.004127 1.448643 5 1 0 -0.379391 -1.414636 -1.754903 6 1 0 -0.398732 1.407534 -1.768760 7 1 0 -3.392275 -0.005635 -0.013843 8 8 0 -1.684836 1.162178 -0.188996 9 8 0 -1.677802 -1.166915 -0.178805 10 6 0 0.691043 -0.771579 1.425018 11 6 0 0.692835 0.769218 1.429856 12 1 0 -0.303905 -1.164151 1.719860 13 1 0 1.404094 -1.147170 2.187342 14 1 0 -0.304958 1.157259 1.723444 15 1 0 1.408717 1.140860 2.192153 16 6 0 2.038082 -0.702744 -0.682640 17 1 0 2.637558 -1.243834 -1.407730 18 6 0 1.087860 -1.348550 0.088253 19 1 0 0.925400 -2.421615 -0.011683 20 6 0 2.045490 0.713025 -0.677314 21 1 0 2.649121 1.255274 -1.397459 22 6 0 1.101783 1.353691 0.102515 23 1 0 0.938332 2.427802 0.012796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308645 0.000000 3 C 2.306195 1.392086 0.000000 4 H 1.096544 3.016368 3.016258 0.000000 5 H 3.221092 1.073786 2.252046 3.970584 0.000000 6 H 3.216605 2.256229 1.073133 3.967277 2.822270 7 H 1.098869 3.020923 3.015927 1.857256 3.754203 8 O 1.451347 2.289743 1.412183 2.083163 3.285760 9 O 1.452184 1.414074 2.288126 2.084351 2.057017 10 C 3.321088 2.749498 3.127464 3.039324 3.416321 11 C 3.324448 3.120593 2.769469 3.038333 4.007690 12 H 2.725258 2.768634 3.311305 2.283882 3.484598 13 H 4.337561 3.794367 4.206685 3.899426 4.335165 14 H 2.724618 3.303519 2.783861 2.275702 4.326556 15 H 4.342740 4.198878 3.815740 3.900399 5.030621 16 C 4.571734 2.675093 3.027911 4.838234 2.738744 17 H 5.442154 3.328160 3.819954 5.794857 3.041659 18 C 3.709712 2.121552 2.882300 3.847756 2.356781 19 H 4.095718 2.512482 3.619527 4.252561 2.399022 20 C 4.579710 3.031919 2.695075 4.842753 3.401204 21 H 5.452773 3.829589 3.350240 5.800246 4.053155 22 C 3.724613 2.893283 2.157618 3.853736 3.647946 23 H 4.109411 3.634595 2.549257 4.252714 4.430066 6 7 8 9 10 6 H 0.000000 7 H 3.746742 0.000000 8 O 2.051808 2.076009 0.000000 9 O 3.285082 2.077306 2.329126 0.000000 10 C 4.017009 4.396644 3.462551 2.887899 0.000000 11 C 3.439493 4.401453 2.903174 3.457791 1.540806 12 H 4.335093 3.726382 3.310969 2.343615 1.109489 13 H 5.042563 5.399396 4.530073 3.885502 1.109346 14 H 3.502416 3.728541 2.358286 3.302278 2.191231 15 H 4.361974 5.406514 3.903895 4.524805 2.181966 16 C 3.401617 5.515617 4.193058 3.778505 2.502294 17 H 4.047117 6.311493 5.094830 4.487595 3.469353 18 C 3.640666 4.678189 3.750795 2.784456 1.509072 19 H 4.416224 4.947655 4.437156 2.894627 2.200375 20 C 2.765469 5.525030 3.788869 4.200665 2.908329 21 H 3.074159 6.324772 4.500248 5.106307 3.988556 22 C 2.399190 4.696580 2.808362 3.762803 2.536631 23 H 2.450026 4.967543 2.919509 4.450040 3.505933 11 12 13 14 15 11 C 0.000000 12 H 2.194427 0.000000 13 H 2.179958 1.770900 0.000000 14 H 1.110117 2.321414 2.906278 0.000000 15 H 1.109820 2.910191 2.288040 1.776693 0.000000 16 C 2.904996 3.386710 2.972583 3.839100 3.472666 17 H 3.985753 4.294226 3.802016 4.922184 4.489541 18 C 2.537890 2.152476 2.132307 3.300435 3.275135 19 H 3.509065 2.467924 2.586324 4.163267 4.216838 20 C 2.504596 3.845763 3.475337 3.389039 2.970247 21 H 3.472322 4.928657 4.491395 4.298397 3.799607 22 C 1.506879 3.306251 3.269894 2.155206 2.122756 23 H 2.195275 4.166455 4.210227 2.467056 2.574312 16 17 18 19 20 16 C 0.000000 17 H 1.085314 0.000000 18 C 1.383569 2.156501 0.000000 19 H 2.154707 2.503518 1.089885 0.000000 20 C 1.415798 2.171025 2.398591 3.394648 0.000000 21 H 2.172134 2.499155 3.380055 4.290816 1.084902 22 C 2.392080 3.374401 2.702314 3.781149 1.381727 23 H 3.390191 4.287910 3.780064 4.849496 2.154649 21 22 23 21 H 0.000000 22 C 2.157281 0.000000 23 H 2.508075 1.090174 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363211 0.007781 0.347424 2 6 0 -0.622856 -0.699197 -0.994659 3 6 0 -0.628629 0.692802 -1.009228 4 1 0 -2.255706 0.015825 1.438656 5 1 0 -0.383428 -1.417662 -1.755907 6 1 0 -0.392795 1.404514 -1.776993 7 1 0 -3.396295 0.006351 -0.027076 8 8 0 -1.684262 1.167709 -0.200303 9 8 0 -1.685455 -1.161361 -0.184171 10 6 0 0.680175 -0.770256 1.425424 11 6 0 0.687376 0.770533 1.426351 12 1 0 -0.316987 -1.158577 1.718411 13 1 0 1.389719 -1.146402 2.190741 14 1 0 -0.309879 1.162825 1.716090 15 1 0 1.402381 1.141603 2.189749 16 6 0 2.033464 -0.711532 -0.678533 17 1 0 2.633100 -1.256573 -1.400525 18 6 0 1.078775 -1.352027 0.091273 19 1 0 0.912826 -2.424766 -0.006400 20 6 0 2.045839 0.704211 -0.676785 21 1 0 2.653430 1.242497 -1.396573 22 6 0 1.102169 1.350176 0.098705 23 1 0 0.942757 2.424622 0.005788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9141343 1.1024286 1.0244606 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 383.8081688572 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: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001565 0.002197 0.001537 Ang= 0.36 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) = -0.490502908502E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001352477 -0.000351776 0.000263558 2 6 -0.001131365 -0.007084458 -0.001973655 3 6 -0.000502655 0.007561710 -0.000949720 4 1 0.000534808 -0.000032927 0.000280334 5 1 0.000923204 -0.000603767 -0.000149572 6 1 0.002416919 0.000404293 0.000504458 7 1 0.000028937 -0.000128691 -0.000049765 8 8 -0.000840892 0.000383908 0.000262502 9 8 -0.000974387 -0.000272175 0.000400224 10 6 -0.000762032 -0.000300072 0.000501035 11 6 -0.000906520 -0.000576449 0.000469754 12 1 0.000433329 0.000337699 0.000500441 13 1 0.000071256 -0.000154695 0.000002207 14 1 0.001033676 0.000057538 0.000250009 15 1 -0.000520173 -0.000174369 0.000726593 16 6 0.003444394 0.008484331 -0.005699008 17 1 0.000496675 0.000279480 0.000137134 18 6 -0.001649884 -0.003318899 0.005505382 19 1 -0.000157101 -0.000366457 0.000136404 20 6 0.001974709 -0.009622212 -0.005016665 21 1 0.000449957 -0.000226380 0.000096841 22 6 -0.002680368 0.005617021 0.004288828 23 1 -0.000330011 0.000087350 -0.000487319 ------------------------------------------------------------------- Cartesian Forces: Max 0.009622212 RMS 0.002612255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007206798 RMS 0.001053778 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06153 0.00002 0.00116 0.00211 0.00425 Eigenvalues --- 0.00517 0.00995 0.01030 0.01093 0.01152 Eigenvalues --- 0.01363 0.01699 0.01854 0.01953 0.02201 Eigenvalues --- 0.02362 0.02471 0.02638 0.02859 0.02920 Eigenvalues --- 0.03230 0.03371 0.03761 0.03880 0.04247 Eigenvalues --- 0.04342 0.04476 0.04861 0.05116 0.05595 Eigenvalues --- 0.07012 0.07448 0.09730 0.09930 0.10356 Eigenvalues --- 0.10576 0.11110 0.11461 0.12665 0.13953 Eigenvalues --- 0.16891 0.18876 0.20152 0.21485 0.23130 Eigenvalues --- 0.23514 0.24557 0.25454 0.26139 0.26348 Eigenvalues --- 0.26436 0.27056 0.27914 0.28054 0.28378 Eigenvalues --- 0.28546 0.31581 0.35887 0.37371 0.41524 Eigenvalues --- 0.54134 0.56632 0.65311 Eigenvectors required to have negative eigenvalues: R8 D21 D20 D43 D90 1 -0.56238 0.22084 -0.21868 -0.16734 -0.16674 D23 D42 D92 D106 D28 1 0.16467 -0.15897 -0.15762 0.15516 0.15367 RFO step: Lambda0=2.963818651D-05 Lambda=-9.45026332D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01297102 RMS(Int)= 0.00021192 Iteration 2 RMS(Cart)= 0.00019778 RMS(Int)= 0.00010237 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07217 0.00065 0.00000 0.00203 0.00236 2.07453 R2 2.07656 -0.00001 0.00000 -0.00127 -0.00127 2.07529 R3 2.74265 0.00173 0.00000 0.00235 0.00231 2.74496 R4 2.74423 0.00086 0.00000 -0.00073 -0.00051 2.74372 R5 2.63066 0.00669 0.00000 0.01557 0.01556 2.64622 R6 2.02916 0.00071 0.00000 0.00091 0.00091 2.03008 R7 2.67221 0.00078 0.00000 -0.00053 -0.00048 2.67174 R8 4.00915 0.00005 0.00000 0.00046 0.00051 4.00966 R9 2.02793 0.00043 0.00000 -0.00008 -0.00008 2.02785 R10 2.66864 0.00118 0.00000 -0.00130 -0.00138 2.66726 R11 4.31591 0.00016 0.00000 -0.04398 -0.04391 4.27200 R12 4.30045 0.00003 0.00000 0.01960 0.01963 4.32008 R13 4.45652 0.00012 0.00000 0.04850 0.04850 4.50501 R14 4.42879 0.00104 0.00000 0.10354 0.10314 4.53193 R15 2.91170 0.00057 0.00000 0.00086 0.00079 2.91249 R16 2.09663 0.00011 0.00000 -0.00199 -0.00206 2.09457 R17 2.09636 0.00010 0.00000 0.00108 0.00108 2.09744 R18 2.85173 0.00051 0.00000 -0.00069 -0.00061 2.85113 R19 2.09782 -0.00081 0.00000 -0.00231 -0.00230 2.09552 R20 2.09726 0.00011 0.00000 0.00010 0.00010 2.09736 R21 2.84759 0.00165 0.00000 0.00085 0.00087 2.84846 R22 2.05095 0.00004 0.00000 -0.00026 -0.00026 2.05069 R23 2.61457 0.00676 0.00000 0.01372 0.01369 2.62826 R24 2.67547 -0.00530 0.00000 -0.01928 -0.01925 2.65622 R25 2.05958 0.00037 0.00000 0.00039 0.00039 2.05998 R26 2.05017 0.00007 0.00000 0.00129 0.00129 2.05146 R27 2.61109 0.00721 0.00000 0.01431 0.01437 2.62545 R28 2.06013 0.00018 0.00000 -0.00146 -0.00146 2.05867 A1 2.01677 0.00028 0.00000 0.00576 0.00575 2.02252 A2 1.90058 -0.00050 0.00000 -0.00247 -0.00266 1.89792 A3 1.90122 -0.00030 0.00000 -0.00446 -0.00418 1.89704 A4 1.88833 0.00011 0.00000 0.00063 0.00070 1.88903 A5 1.88911 -0.00018 0.00000 0.00012 0.00006 1.88917 A6 1.86184 0.00065 0.00000 0.00010 -0.00003 1.86181 A7 2.29503 0.00041 0.00000 -0.00146 -0.00147 2.29356 A8 1.90678 -0.00022 0.00000 -0.00259 -0.00250 1.90427 A9 1.89270 -0.00092 0.00000 -0.00761 -0.00767 1.88503 A10 1.93393 0.00035 0.00000 0.00184 0.00178 1.93571 A11 1.54894 -0.00007 0.00000 0.00730 0.00740 1.55633 A12 1.78111 0.00023 0.00000 0.00565 0.00553 1.78664 A13 2.30466 0.00041 0.00000 -0.00170 -0.00170 2.30296 A14 1.91068 -0.00145 0.00000 -0.00275 -0.00286 1.90782 A15 1.92950 0.00126 0.00000 0.01003 0.01010 1.93960 A16 1.77353 0.00029 0.00000 0.03983 0.03987 1.81340 A17 1.78119 0.00022 0.00000 0.01891 0.01881 1.80000 A18 1.06834 0.00011 0.00000 -0.00028 -0.00051 1.06783 A19 1.87245 0.00067 0.00000 0.00213 0.00206 1.87451 A20 1.53509 -0.00008 0.00000 0.00378 0.00373 1.53882 A21 1.59994 -0.00021 0.00000 -0.01478 -0.01480 1.58514 A22 1.87276 0.00036 0.00000 0.00247 0.00219 1.87495 A23 1.54518 -0.00013 0.00000 -0.02491 -0.02486 1.52032 A24 1.59693 -0.00012 0.00000 -0.01254 -0.01259 1.58434 A25 1.93268 -0.00039 0.00000 -0.00655 -0.00664 1.92605 A26 1.91310 -0.00013 0.00000 -0.00004 -0.00004 1.91307 A27 1.96580 0.00043 0.00000 0.00230 0.00231 1.96811 A28 1.84834 0.00034 0.00000 -0.00006 0.00004 1.84838 A29 1.91339 0.00004 0.00000 0.00752 0.00748 1.92086 A30 1.88626 -0.00029 0.00000 -0.00326 -0.00324 1.88302 A31 1.92766 0.00048 0.00000 -0.00009 -0.00021 1.92745 A32 1.91535 -0.00051 0.00000 -0.00216 -0.00208 1.91326 A33 1.96646 -0.00008 0.00000 0.00151 0.00141 1.96787 A34 1.85571 -0.00021 0.00000 -0.00695 -0.00701 1.84870 A35 1.91910 -0.00049 0.00000 -0.00120 -0.00101 1.91809 A36 1.87558 0.00081 0.00000 0.00859 0.00858 1.88416 A37 0.93416 0.00007 0.00000 -0.00907 -0.00931 0.92484 A38 2.15389 -0.00011 0.00000 0.00490 0.00455 2.15844 A39 1.88687 -0.00005 0.00000 -0.01719 -0.01705 1.86982 A40 0.93187 0.00032 0.00000 -0.00801 -0.00798 0.92389 A41 2.16299 -0.00027 0.00000 -0.01763 -0.01759 2.14541 A42 1.88828 -0.00015 0.00000 -0.00178 -0.00181 1.88647 A43 2.11634 0.00064 0.00000 -0.00120 -0.00123 2.11512 A44 2.09228 -0.00013 0.00000 0.00590 0.00588 2.09816 A45 2.05811 -0.00046 0.00000 -0.00148 -0.00160 2.05652 A46 1.69314 0.00018 0.00000 0.01509 0.01507 1.70822 A47 1.69733 -0.00115 0.00000 -0.02117 -0.02113 1.67621 A48 1.70608 0.00023 0.00000 0.00324 0.00318 1.70926 A49 2.08943 0.00055 0.00000 0.00395 0.00396 2.09338 A50 2.00255 -0.00033 0.00000 -0.00110 -0.00110 2.00144 A51 2.10697 0.00011 0.00000 -0.00110 -0.00111 2.10586 A52 2.09465 -0.00072 0.00000 0.00191 0.00183 2.09648 A53 2.05128 0.00094 0.00000 0.00893 0.00888 2.06017 A54 2.12104 -0.00008 0.00000 -0.00713 -0.00723 2.11381 A55 2.09746 -0.00035 0.00000 0.00212 0.00206 2.09953 A56 1.99759 0.00058 0.00000 0.00706 0.00703 2.00463 A57 2.10923 0.00011 0.00000 -0.00214 -0.00222 2.10701 D1 2.58919 -0.00012 0.00000 0.00821 0.00820 2.59739 D2 -2.59988 0.00006 0.00000 0.01556 0.01570 -2.58419 D3 -1.56527 -0.00018 0.00000 0.01115 0.01110 -1.55418 D4 -0.47116 0.00000 0.00000 0.01850 0.01859 -0.45257 D5 0.45895 0.00015 0.00000 0.00748 0.00734 0.46628 D6 1.55306 0.00033 0.00000 0.01482 0.01484 1.56789 D7 2.03321 -0.00030 0.00000 -0.03659 -0.03651 1.99670 D8 0.44299 -0.00003 0.00000 -0.02221 -0.02210 0.42089 D9 -2.04517 -0.00021 0.00000 -0.03062 -0.03062 -2.07579 D10 2.64780 0.00005 0.00000 -0.01625 -0.01622 2.63158 D11 -0.01615 -0.00004 0.00000 -0.03012 -0.03023 -0.04638 D12 -1.60637 0.00023 0.00000 -0.01575 -0.01582 -1.62219 D13 -2.02696 0.00015 0.00000 0.03307 0.03327 -1.99369 D14 -0.43676 -0.00002 0.00000 0.01213 0.01223 -0.42454 D15 2.05047 0.00012 0.00000 0.02876 0.02882 2.07929 D16 -2.64252 -0.00005 0.00000 0.00782 0.00778 -2.63474 D17 0.02198 -0.00025 0.00000 0.02792 0.02799 0.04997 D18 1.61218 -0.00042 0.00000 0.00698 0.00695 1.61913 D19 -0.00592 -0.00011 0.00000 -0.02196 -0.02195 -0.02787 D20 2.52691 0.00060 0.00000 -0.00748 -0.00746 2.51944 D21 -2.52297 -0.00121 0.00000 -0.01831 -0.01833 -2.54130 D22 0.00986 -0.00049 0.00000 -0.00382 -0.00384 0.00602 D23 1.83231 -0.00091 0.00000 -0.01985 -0.01976 1.81254 D24 -1.91805 -0.00019 0.00000 -0.00537 -0.00527 -1.92333 D25 -0.01988 0.00046 0.00000 -0.01533 -0.01536 -0.03524 D26 -1.57198 0.00063 0.00000 0.01461 0.01460 -1.55738 D27 -2.67385 -0.00046 0.00000 -0.01159 -0.01164 -2.68550 D28 2.05723 -0.00029 0.00000 0.01835 0.01832 2.07555 D29 1.98130 -0.00056 0.00000 -0.02224 -0.02237 1.95893 D30 0.42919 -0.00039 0.00000 0.00770 0.00759 0.43679 D31 1.11323 -0.00004 0.00000 -0.01947 -0.01956 1.09366 D32 -1.00336 -0.00039 0.00000 -0.02223 -0.02217 -1.02553 D33 -3.14107 -0.00029 0.00000 -0.01673 -0.01673 3.12538 D34 -2.83586 0.00011 0.00000 -0.02004 -0.02015 -2.85601 D35 1.33074 -0.00025 0.00000 -0.02281 -0.02275 1.30799 D36 -0.80697 -0.00014 0.00000 -0.01731 -0.01732 -0.82429 D37 -0.89827 0.00046 0.00000 -0.01621 -0.01631 -0.91457 D38 -3.01485 0.00011 0.00000 -0.01898 -0.01891 -3.03376 D39 1.13062 0.00022 0.00000 -0.01348 -0.01348 1.11715 D40 0.00424 0.00032 0.00000 0.02138 0.02142 0.02566 D41 1.54670 0.00018 0.00000 0.02080 0.02074 1.56744 D42 2.67512 0.00079 0.00000 0.02926 0.02935 2.70447 D43 -2.06561 0.00065 0.00000 0.02868 0.02867 -2.03694 D44 -0.32880 -0.00015 0.00000 0.00009 0.00004 -0.32876 D45 1.21741 -0.00009 0.00000 -0.03410 -0.03430 1.18311 D46 -2.03030 -0.00027 0.00000 -0.00060 -0.00063 -2.03093 D47 -0.48409 -0.00021 0.00000 -0.03479 -0.03497 -0.51906 D48 0.33551 0.00019 0.00000 -0.01379 -0.01379 0.32172 D49 -1.20422 -0.00002 0.00000 -0.01915 -0.01929 -1.22351 D50 2.02416 0.00042 0.00000 0.02202 0.02215 2.04631 D51 0.48443 0.00021 0.00000 0.01666 0.01666 0.50108 D52 -0.24590 -0.00004 0.00000 0.01094 0.01091 -0.23499 D53 1.83449 -0.00028 0.00000 -0.00953 -0.00957 1.82492 D54 -2.11759 -0.00072 0.00000 0.00832 0.00838 -2.10921 D55 -0.03720 -0.00096 0.00000 -0.01216 -0.01210 -0.04930 D56 0.24125 0.00009 0.00000 -0.00162 -0.00169 0.23956 D57 -1.82867 0.00020 0.00000 -0.01939 -0.01941 -1.84807 D58 2.11351 0.00045 0.00000 0.00061 0.00071 2.11422 D59 0.04360 0.00056 0.00000 -0.01717 -0.01701 0.02659 D60 -0.00445 0.00012 0.00000 -0.01248 -0.01231 -0.01676 D61 2.03591 -0.00017 0.00000 -0.02232 -0.02221 2.01370 D62 -2.15817 0.00045 0.00000 -0.01195 -0.01186 -2.17003 D63 -2.03743 0.00001 0.00000 -0.00854 -0.00847 -2.04590 D64 0.00292 -0.00028 0.00000 -0.01837 -0.01836 -0.01544 D65 2.09203 0.00034 0.00000 -0.00801 -0.00801 2.08402 D66 2.14511 0.00018 0.00000 -0.00589 -0.00585 2.13925 D67 -2.09772 -0.00010 0.00000 -0.01573 -0.01575 -2.11347 D68 -0.00862 0.00052 0.00000 -0.00537 -0.00540 -0.01402 D69 0.44370 0.00010 0.00000 0.03985 0.04007 0.48377 D70 1.45167 0.00016 0.00000 0.01898 0.01871 1.47038 D71 2.51634 -0.00006 0.00000 0.03627 0.03654 2.55288 D72 -2.75888 -0.00001 0.00000 0.01540 0.01517 -2.74371 D73 -1.73586 -0.00020 0.00000 0.03614 0.03648 -1.69939 D74 -0.72790 -0.00014 0.00000 0.01527 0.01511 -0.71279 D75 -1.17805 0.00018 0.00000 0.00685 0.00683 -1.17122 D76 0.61106 -0.00091 0.00000 -0.00787 -0.00784 0.60322 D77 -2.95661 -0.00010 0.00000 -0.00405 -0.00401 -2.96062 D78 0.98223 0.00001 0.00000 0.00557 0.00543 0.98766 D79 2.77134 -0.00109 0.00000 -0.00915 -0.00925 2.76210 D80 -0.79633 -0.00027 0.00000 -0.00533 -0.00541 -0.80174 D81 2.98912 0.00028 0.00000 0.00767 0.00763 2.99675 D82 -1.50496 -0.00082 0.00000 -0.00704 -0.00704 -1.51200 D83 1.21056 0.00000 0.00000 -0.00322 -0.00321 1.20735 D84 -0.44095 -0.00026 0.00000 -0.00541 -0.00528 -0.44623 D85 -1.44669 -0.00056 0.00000 0.00464 0.00472 -1.44197 D86 -2.51790 0.00022 0.00000 0.00132 0.00141 -2.51649 D87 2.75955 -0.00008 0.00000 0.01136 0.01141 2.77096 D88 1.73999 -0.00038 0.00000 -0.00438 -0.00434 1.73565 D89 0.73425 -0.00068 0.00000 0.00566 0.00566 0.73991 D90 -0.59998 0.00087 0.00000 0.02239 0.02234 -0.57764 D91 2.95431 -0.00002 0.00000 0.00544 0.00534 2.95965 D92 -2.75846 0.00067 0.00000 0.02231 0.02235 -2.73611 D93 0.79583 -0.00022 0.00000 0.00536 0.00535 0.80118 D94 1.51198 0.00073 0.00000 0.02644 0.02646 1.53845 D95 -1.21691 -0.00016 0.00000 0.00948 0.00946 -1.20745 D96 -1.79881 -0.00002 0.00000 -0.00412 -0.00415 -1.80296 D97 2.69764 0.00032 0.00000 -0.00998 -0.00994 2.68770 D98 0.00792 -0.00045 0.00000 -0.01413 -0.01411 -0.00619 D99 1.14862 0.00028 0.00000 0.01529 0.01525 1.16387 D100 -0.63811 0.00063 0.00000 0.00944 0.00946 -0.62865 D101 2.95536 -0.00014 0.00000 0.00528 0.00528 2.96064 D102 0.00064 -0.00011 0.00000 0.00232 0.00229 0.00293 D103 2.95268 0.00069 0.00000 0.02296 0.02301 2.97570 D104 -2.94956 -0.00050 0.00000 -0.01601 -0.01610 -2.96566 D105 0.00248 0.00030 0.00000 0.00463 0.00462 0.00710 D106 0.63251 -0.00120 0.00000 -0.02108 -0.02108 0.61143 D107 -2.94835 -0.00015 0.00000 -0.00078 -0.00081 -2.94916 D108 -2.70168 -0.00046 0.00000 0.00096 0.00093 -2.70075 D109 0.00065 0.00059 0.00000 0.02127 0.02120 0.02185 Item Value Threshold Converged? Maximum Force 0.007207 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.058061 0.001800 NO RMS Displacement 0.012978 0.001200 NO Predicted change in Energy=-4.832715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362484 -0.013235 0.346411 2 6 0 -0.616191 -0.700579 -1.000627 3 6 0 -0.625614 0.699701 -0.996522 4 1 0 -2.231353 -0.018597 1.436330 5 1 0 -0.367787 -1.407254 -1.770667 6 1 0 -0.368008 1.421000 -1.748118 7 1 0 -3.400707 -0.015021 -0.011532 8 8 0 -1.696006 1.156909 -0.198134 9 8 0 -1.688232 -1.172915 -0.209098 10 6 0 0.694211 -0.765887 1.435375 11 6 0 0.698011 0.775328 1.438138 12 1 0 -0.298449 -1.149524 1.745206 13 1 0 1.414937 -1.141541 2.191258 14 1 0 -0.297742 1.164417 1.732674 15 1 0 1.408730 1.144909 2.206323 16 6 0 2.022709 -0.702566 -0.694529 17 1 0 2.620457 -1.250424 -1.415751 18 6 0 1.079613 -1.348237 0.097966 19 1 0 0.917552 -2.422248 0.005554 20 6 0 2.031308 0.703016 -0.690750 21 1 0 2.634427 1.246026 -1.411778 22 6 0 1.104642 1.359630 0.109489 23 1 0 0.949706 2.433806 0.014947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310085 0.000000 3 C 2.308347 1.400318 0.000000 4 H 1.097792 3.002101 3.002186 0.000000 5 H 3.225543 1.074270 2.259433 3.960565 0.000000 6 H 3.228315 2.263059 1.073093 3.960455 2.828344 7 H 1.098196 3.033451 3.030210 1.861103 3.772462 8 O 1.452570 2.293525 1.411454 2.083239 3.288154 9 O 1.451917 1.413822 2.292572 2.082033 2.058395 10 C 3.331023 2.766863 3.131136 3.019498 3.437718 11 C 3.343700 3.138950 2.772233 3.035044 4.024428 12 H 2.740076 2.800377 3.323213 2.260645 3.525989 13 H 4.352636 3.808945 4.209034 3.889261 4.352651 14 H 2.751681 3.324238 2.787826 2.286088 4.346470 15 H 4.361493 4.217898 3.820338 3.898313 5.048366 16 C 4.559457 2.656594 3.011838 4.806809 2.714614 17 H 5.428218 3.309162 3.809950 5.761235 3.013331 18 C 3.700268 2.121820 2.880930 3.810729 2.364369 19 H 4.083891 2.515733 3.623822 4.211919 2.416045 20 C 4.571009 3.012533 2.674461 4.818244 3.372702 21 H 5.444822 3.811146 3.331482 5.778132 4.022684 22 C 3.736556 2.904839 2.156978 3.845632 3.654953 23 H 4.131402 3.647985 2.551827 4.260722 4.435984 6 7 8 9 10 6 H 0.000000 7 H 3.778247 0.000000 8 O 2.058100 2.077076 0.000000 9 O 3.292411 2.076612 2.329862 0.000000 10 C 4.005673 4.407459 3.475433 2.923354 0.000000 11 C 3.421333 4.418788 2.924775 3.493307 1.541222 12 H 4.337711 3.741287 3.324059 2.398196 1.108398 13 H 5.026350 5.414034 4.546431 3.923309 1.109919 14 H 3.490944 3.749897 2.383951 3.341715 2.190532 15 H 4.344034 5.421716 3.926951 4.560454 2.180834 16 C 3.366765 5.509323 4.187230 3.771996 2.511057 17 H 4.022175 6.304956 5.090157 4.475134 3.474784 18 C 3.629367 4.675759 3.750665 2.790339 1.508751 19 H 4.415720 4.943925 4.436501 2.897762 2.199501 20 C 2.718500 5.521205 3.787025 4.193576 2.909624 21 H 3.026277 6.322481 4.498169 5.097362 3.989801 22 C 2.371322 4.711951 2.824776 3.783574 2.538553 23 H 2.422921 4.992349 2.945448 4.474075 3.510118 11 12 13 14 15 11 C 0.000000 12 H 2.189127 0.000000 13 H 2.180724 1.770514 0.000000 14 H 1.108903 2.313975 2.908781 0.000000 15 H 1.109874 2.896810 2.286507 1.771093 0.000000 16 C 2.913291 3.397035 2.981585 3.842061 3.493576 17 H 3.993013 4.303701 3.804688 4.925436 4.508361 18 C 2.539922 2.156835 2.130032 3.298909 3.281655 19 H 3.510696 2.474849 2.581648 4.162217 4.220100 20 C 2.512982 3.846238 3.476820 3.392690 2.995981 21 H 3.477540 4.930209 4.491047 4.300215 3.821415 22 C 1.507338 3.307581 3.268930 2.153954 2.129622 23 H 2.199858 4.170364 4.211398 2.473471 2.583426 16 17 18 19 20 16 C 0.000000 17 H 1.085179 0.000000 18 C 1.390816 2.162200 0.000000 19 H 2.160738 2.508618 1.090093 0.000000 20 C 1.405613 2.165329 2.394876 3.390068 0.000000 21 H 2.164638 2.496492 3.380381 4.291004 1.085585 22 C 2.396236 3.381780 2.708007 3.787929 1.389329 23 H 3.389915 4.290904 3.785183 4.856169 2.159515 21 22 23 21 H 0.000000 22 C 2.160416 0.000000 23 H 2.506920 1.089402 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361957 0.016294 0.355301 2 6 0 -0.626549 -0.719746 -0.980024 3 6 0 -0.624410 0.680213 -1.011669 4 1 0 -2.226714 0.037658 1.444521 5 1 0 -0.386922 -1.447892 -1.732646 6 1 0 -0.363737 1.379920 -1.782375 7 1 0 -3.401519 0.014032 0.001267 8 8 0 -1.687939 1.166559 -0.221368 9 8 0 -1.699417 -1.162769 -0.172821 10 6 0 0.692564 -0.733786 1.452110 11 6 0 0.709082 0.806912 1.415474 12 1 0 -0.302035 -1.101098 1.775220 13 1 0 1.413050 -1.096023 2.214740 14 1 0 -0.282296 1.211683 1.703561 15 1 0 1.425753 1.190038 2.171395 16 6 0 2.013395 -0.735929 -0.683495 17 1 0 2.603847 -1.306982 -1.392634 18 6 0 1.068041 -1.353275 0.128637 19 1 0 0.896778 -2.427906 0.064284 20 6 0 2.033598 0.669171 -0.715667 21 1 0 2.638415 1.188553 -1.452506 22 6 0 1.115440 1.353701 0.070869 23 1 0 0.969007 2.426369 -0.050531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9020943 1.0996025 1.0245941 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 383.4924589770 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: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.011165 -0.002612 0.002138 Ang= 1.34 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) = -0.542324194498E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085473 -0.000156514 0.000317876 2 6 0.001006923 -0.002647402 0.000838178 3 6 0.001096981 0.002891045 0.000365904 4 1 -0.000023728 0.000091369 -0.000104278 5 1 0.000310870 -0.000044917 -0.000019582 6 1 0.000340238 0.000031697 -0.000009158 7 1 0.000009166 0.000032352 -0.000012229 8 8 -0.000229362 -0.000030637 0.000059961 9 8 -0.000513890 -0.000024305 0.000015224 10 6 0.000056877 0.000288247 -0.000082765 11 6 0.000226378 -0.000064469 -0.000145717 12 1 0.000154951 -0.000397025 -0.000083600 13 1 -0.000062770 -0.000010106 0.000045275 14 1 0.000182968 0.000222859 0.000053861 15 1 -0.000092702 -0.000000048 0.000109552 16 6 0.001392710 0.001517931 -0.001310335 17 1 0.000052670 -0.000015833 -0.000024072 18 6 -0.002708889 -0.000796800 0.000733146 19 1 0.000059535 -0.000025535 0.000015473 20 6 0.001381480 -0.001173697 -0.001134748 21 1 0.000066843 0.000012562 -0.000018285 22 6 -0.002792538 0.000325934 0.000353458 23 1 -0.000000183 -0.000026709 0.000036858 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891045 RMS 0.000822448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002287653 RMS 0.000363339 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06169 0.00074 0.00150 0.00238 0.00490 Eigenvalues --- 0.00614 0.01019 0.01043 0.01102 0.01145 Eigenvalues --- 0.01363 0.01707 0.01854 0.01951 0.02209 Eigenvalues --- 0.02398 0.02472 0.02641 0.02859 0.02919 Eigenvalues --- 0.03236 0.03374 0.03770 0.03882 0.04248 Eigenvalues --- 0.04345 0.04487 0.04860 0.05114 0.05606 Eigenvalues --- 0.07011 0.07445 0.09609 0.09933 0.10361 Eigenvalues --- 0.10573 0.11097 0.11391 0.12636 0.13955 Eigenvalues --- 0.16872 0.18782 0.20146 0.21468 0.23099 Eigenvalues --- 0.23489 0.24553 0.25440 0.26138 0.26347 Eigenvalues --- 0.26435 0.27057 0.27914 0.28051 0.28377 Eigenvalues --- 0.28543 0.31565 0.35891 0.37361 0.41471 Eigenvalues --- 0.54092 0.56633 0.65212 Eigenvectors required to have negative eigenvalues: R8 D20 D21 D28 D90 1 -0.56395 -0.22448 0.21067 0.16811 -0.15478 D23 D108 D43 D92 D106 1 0.15257 0.15001 -0.14811 -0.14561 0.14546 RFO step: Lambda0=1.219216266D-04 Lambda=-1.32593929D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01077525 RMS(Int)= 0.00017992 Iteration 2 RMS(Cart)= 0.00013634 RMS(Int)= 0.00009435 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07453 0.00013 0.00000 0.00006 0.00035 2.07487 R2 2.07529 0.00000 0.00000 -0.00025 -0.00025 2.07504 R3 2.74496 0.00056 0.00000 -0.00010 0.00015 2.74511 R4 2.74372 0.00014 0.00000 -0.00039 -0.00025 2.74348 R5 2.64622 0.00229 0.00000 0.00028 0.00026 2.64648 R6 2.03008 0.00012 0.00000 -0.00069 -0.00069 2.02939 R7 2.67174 0.00018 0.00000 0.00005 0.00001 2.67175 R8 4.00966 -0.00182 0.00000 0.02296 0.02309 4.03275 R9 2.02785 0.00011 0.00000 -0.00018 -0.00018 2.02767 R10 2.66726 0.00037 0.00000 -0.00075 -0.00073 2.66653 R11 4.27200 0.00017 0.00000 0.02667 0.02667 4.29868 R12 4.32008 -0.00017 0.00000 -0.06851 -0.06874 4.25134 R13 4.50501 -0.00078 0.00000 0.04297 0.04287 4.54789 R14 4.53193 -0.00010 0.00000 -0.00620 -0.00647 4.52547 R15 2.91249 0.00014 0.00000 -0.00084 -0.00075 2.91173 R16 2.09457 0.00006 0.00000 0.00044 0.00051 2.09508 R17 2.09744 -0.00001 0.00000 0.00030 0.00030 2.09775 R18 2.85113 -0.00013 0.00000 -0.00160 -0.00152 2.84960 R19 2.09552 -0.00048 0.00000 -0.00143 -0.00148 2.09404 R20 2.09736 0.00002 0.00000 0.00065 0.00065 2.09801 R21 2.84846 0.00012 0.00000 -0.00093 -0.00093 2.84753 R22 2.05069 0.00005 0.00000 0.00004 0.00004 2.05073 R23 2.62826 0.00207 0.00000 0.00030 0.00031 2.62857 R24 2.65622 -0.00059 0.00000 0.00180 0.00181 2.65803 R25 2.05998 0.00001 0.00000 -0.00032 -0.00032 2.05966 R26 2.05146 0.00006 0.00000 -0.00011 -0.00011 2.05135 R27 2.62545 0.00199 0.00000 0.00055 0.00054 2.62599 R28 2.05867 -0.00003 0.00000 -0.00015 -0.00015 2.05852 A1 2.02252 0.00010 0.00000 0.00069 0.00073 2.02325 A2 1.89792 -0.00011 0.00000 -0.00182 -0.00175 1.89617 A3 1.89704 -0.00004 0.00000 0.00200 0.00195 1.89900 A4 1.88903 -0.00001 0.00000 -0.00048 -0.00047 1.88856 A5 1.88917 -0.00010 0.00000 -0.00003 -0.00002 1.88915 A6 1.86181 0.00019 0.00000 -0.00045 -0.00055 1.86126 A7 2.29356 0.00006 0.00000 0.00473 0.00460 2.29815 A8 1.90427 0.00001 0.00000 -0.00011 -0.00009 1.90418 A9 1.88503 -0.00027 0.00000 -0.00045 -0.00045 1.88458 A10 1.93571 0.00004 0.00000 0.00276 0.00278 1.93849 A11 1.55633 -0.00013 0.00000 -0.01964 -0.01954 1.53680 A12 1.78664 0.00029 0.00000 0.01036 0.01025 1.79690 A13 2.30296 0.00011 0.00000 0.00176 0.00170 2.30466 A14 1.90782 -0.00065 0.00000 -0.00035 -0.00030 1.90752 A15 1.93960 0.00042 0.00000 0.00302 0.00301 1.94261 A16 1.81340 -0.00009 0.00000 -0.00099 -0.00130 1.81210 A17 1.80000 -0.00015 0.00000 0.02454 0.02461 1.82461 A18 1.06783 0.00013 0.00000 0.00990 0.00984 1.07767 A19 1.87451 0.00032 0.00000 0.00015 0.00002 1.87453 A20 1.53882 0.00002 0.00000 -0.02455 -0.02452 1.51429 A21 1.58514 -0.00027 0.00000 -0.00330 -0.00338 1.58176 A22 1.87495 0.00012 0.00000 -0.00023 -0.00026 1.87469 A23 1.52032 0.00004 0.00000 0.01185 0.01181 1.53213 A24 1.58434 -0.00025 0.00000 -0.00423 -0.00430 1.58004 A25 1.92605 -0.00013 0.00000 0.00564 0.00573 1.93178 A26 1.91307 0.00004 0.00000 -0.00080 -0.00082 1.91225 A27 1.96811 0.00016 0.00000 0.00050 0.00047 1.96858 A28 1.84838 0.00011 0.00000 -0.00210 -0.00204 1.84634 A29 1.92086 -0.00009 0.00000 -0.00366 -0.00382 1.91704 A30 1.88302 -0.00009 0.00000 0.00012 0.00018 1.88320 A31 1.92745 0.00038 0.00000 0.00245 0.00239 1.92984 A32 1.91326 -0.00011 0.00000 -0.00142 -0.00137 1.91189 A33 1.96787 -0.00003 0.00000 0.00160 0.00157 1.96944 A34 1.84870 -0.00019 0.00000 -0.00303 -0.00303 1.84567 A35 1.91809 -0.00051 0.00000 0.00023 0.00027 1.91836 A36 1.88416 0.00044 0.00000 -0.00021 -0.00021 1.88395 A37 0.92484 0.00004 0.00000 -0.00126 -0.00118 0.92367 A38 2.15844 -0.00026 0.00000 -0.02419 -0.02427 2.13417 A39 1.86982 -0.00026 0.00000 0.00787 0.00789 1.87771 A40 0.92389 0.00022 0.00000 0.00118 0.00103 0.92492 A41 2.14541 -0.00027 0.00000 0.00840 0.00839 2.15380 A42 1.88647 -0.00034 0.00000 -0.00782 -0.00769 1.87878 A43 2.11512 0.00015 0.00000 -0.00013 -0.00013 2.11498 A44 2.09816 0.00010 0.00000 -0.00078 -0.00078 2.09738 A45 2.05652 -0.00028 0.00000 0.00121 0.00122 2.05773 A46 1.70822 0.00017 0.00000 -0.00860 -0.00868 1.69954 A47 1.67621 -0.00059 0.00000 -0.00156 -0.00148 1.67473 A48 1.70926 0.00030 0.00000 0.00231 0.00231 1.71157 A49 2.09338 0.00014 0.00000 0.00289 0.00287 2.09625 A50 2.00144 -0.00005 0.00000 0.00077 0.00077 2.00221 A51 2.10586 -0.00002 0.00000 -0.00034 -0.00035 2.10550 A52 2.09648 0.00003 0.00000 -0.00018 -0.00017 2.09631 A53 2.06017 -0.00008 0.00000 -0.00061 -0.00062 2.05954 A54 2.11381 0.00007 0.00000 0.00059 0.00060 2.11441 A55 2.09953 0.00001 0.00000 -0.00002 0.00001 2.09954 A56 2.00463 -0.00001 0.00000 0.00019 0.00017 2.00480 A57 2.10701 -0.00009 0.00000 0.00048 0.00048 2.10749 D1 2.59739 -0.00003 0.00000 -0.02052 -0.02039 2.57700 D2 -2.58419 0.00008 0.00000 -0.00646 -0.00658 -2.59077 D3 -1.55418 -0.00006 0.00000 -0.02209 -0.02188 -1.57606 D4 -0.45257 0.00004 0.00000 -0.00803 -0.00807 -0.46064 D5 0.46628 0.00007 0.00000 -0.02253 -0.02242 0.44386 D6 1.56789 0.00018 0.00000 -0.00847 -0.00861 1.55928 D7 1.99670 -0.00025 0.00000 -0.01734 -0.01747 1.97923 D8 0.42089 0.00004 0.00000 -0.00618 -0.00624 0.41465 D9 -2.07579 -0.00021 0.00000 -0.01800 -0.01804 -2.09383 D10 2.63158 0.00007 0.00000 -0.00685 -0.00681 2.62477 D11 -0.04638 -0.00024 0.00000 -0.01851 -0.01858 -0.06496 D12 -1.62219 0.00005 0.00000 -0.00736 -0.00735 -1.62954 D13 -1.99369 0.00015 0.00000 0.01767 0.01775 -1.97594 D14 -0.42454 -0.00010 0.00000 0.01696 0.01696 -0.40758 D15 2.07929 0.00013 0.00000 0.01550 0.01556 2.09485 D16 -2.63474 -0.00013 0.00000 0.01480 0.01477 -2.61997 D17 0.04997 0.00010 0.00000 0.01631 0.01640 0.06637 D18 1.61913 -0.00016 0.00000 0.01560 0.01561 1.63474 D19 -0.02787 0.00016 0.00000 0.00097 0.00098 -0.02689 D20 2.51944 -0.00001 0.00000 0.01083 0.01092 2.53036 D21 -2.54130 -0.00007 0.00000 -0.01354 -0.01357 -2.55487 D22 0.00602 -0.00024 0.00000 -0.00369 -0.00364 0.00238 D23 1.81254 -0.00027 0.00000 -0.02530 -0.02522 1.78732 D24 -1.92333 -0.00044 0.00000 -0.01544 -0.01529 -1.93861 D25 -0.03524 0.00009 0.00000 -0.00809 -0.00818 -0.04342 D26 -1.55738 0.00012 0.00000 -0.01918 -0.01921 -1.57659 D27 -2.68550 -0.00010 0.00000 -0.02045 -0.02049 -2.70599 D28 2.07555 -0.00006 0.00000 -0.03154 -0.03152 2.04403 D29 1.95893 -0.00008 0.00000 -0.00368 -0.00378 1.95515 D30 0.43679 -0.00005 0.00000 -0.01477 -0.01481 0.42198 D31 1.09366 -0.00003 0.00000 0.01867 0.01865 1.11231 D32 -1.02553 -0.00007 0.00000 0.01783 0.01780 -1.00773 D33 3.12538 0.00002 0.00000 0.01805 0.01801 -3.13979 D34 -2.85601 -0.00010 0.00000 0.01514 0.01521 -2.84080 D35 1.30799 -0.00014 0.00000 0.01430 0.01436 1.32234 D36 -0.82429 -0.00005 0.00000 0.01452 0.01457 -0.80972 D37 -0.91457 -0.00007 0.00000 0.01418 0.01417 -0.90040 D38 -3.03376 -0.00011 0.00000 0.01335 0.01332 -3.02044 D39 1.11715 -0.00001 0.00000 0.01356 0.01353 1.13068 D40 0.02566 0.00029 0.00000 0.01394 0.01395 0.03961 D41 1.56744 0.00023 0.00000 -0.01283 -0.01281 1.55463 D42 2.70447 0.00013 0.00000 0.02142 0.02147 2.72594 D43 -2.03694 0.00007 0.00000 -0.00534 -0.00529 -2.04222 D44 -0.32876 -0.00007 0.00000 0.01476 0.01474 -0.31403 D45 1.18311 -0.00022 0.00000 0.04442 0.04422 1.22733 D46 -2.03093 0.00003 0.00000 -0.01584 -0.01591 -2.04684 D47 -0.51906 -0.00012 0.00000 0.01381 0.01358 -0.50548 D48 0.32172 0.00006 0.00000 0.00222 0.00228 0.32400 D49 -1.22351 0.00018 0.00000 0.01902 0.01907 -1.20444 D50 2.04631 0.00005 0.00000 -0.01019 -0.01018 2.03613 D51 0.50108 0.00017 0.00000 0.00661 0.00660 0.50769 D52 -0.23499 -0.00001 0.00000 -0.00043 -0.00047 -0.23546 D53 1.82492 -0.00013 0.00000 0.01539 0.01526 1.84018 D54 -2.10921 -0.00034 0.00000 -0.00056 -0.00065 -2.10986 D55 -0.04930 -0.00045 0.00000 0.01526 0.01508 -0.03422 D56 0.23956 0.00006 0.00000 -0.01062 -0.01055 0.22901 D57 -1.84807 0.00021 0.00000 0.02508 0.02526 -1.82282 D58 2.11422 0.00019 0.00000 -0.01066 -0.01066 2.10357 D59 0.02659 0.00034 0.00000 0.02504 0.02515 0.05174 D60 -0.01676 0.00010 0.00000 0.00980 0.00994 -0.00682 D61 2.01370 0.00002 0.00000 0.00671 0.00683 2.02053 D62 -2.17003 0.00050 0.00000 0.00651 0.00665 -2.16338 D63 -2.04590 0.00001 0.00000 0.00955 0.00957 -2.03633 D64 -0.01544 -0.00006 0.00000 0.00646 0.00647 -0.00897 D65 2.08402 0.00041 0.00000 0.00626 0.00628 2.09030 D66 2.13925 -0.00001 0.00000 0.00962 0.00960 2.14886 D67 -2.11347 -0.00008 0.00000 0.00653 0.00650 -2.10698 D68 -0.01402 0.00039 0.00000 0.00633 0.00631 -0.00771 D69 0.48377 0.00003 0.00000 -0.02321 -0.02296 0.46081 D70 1.47038 -0.00007 0.00000 -0.01833 -0.01858 1.45179 D71 2.55288 0.00007 0.00000 -0.02241 -0.02210 2.53077 D72 -2.74371 -0.00002 0.00000 -0.01752 -0.01772 -2.76143 D73 -1.69939 -0.00001 0.00000 -0.02524 -0.02490 -1.72429 D74 -0.71279 -0.00011 0.00000 -0.02036 -0.02052 -0.73330 D75 -1.17122 0.00043 0.00000 -0.00416 -0.00418 -1.17540 D76 0.60322 -0.00013 0.00000 -0.01055 -0.01055 0.59267 D77 -2.96062 0.00002 0.00000 -0.00264 -0.00262 -2.96324 D78 0.98766 0.00031 0.00000 0.00080 0.00076 0.98842 D79 2.76210 -0.00025 0.00000 -0.00559 -0.00561 2.75648 D80 -0.80174 -0.00010 0.00000 0.00232 0.00232 -0.79943 D81 2.99675 0.00034 0.00000 -0.00355 -0.00357 2.99318 D82 -1.51200 -0.00022 0.00000 -0.00995 -0.00994 -1.52194 D83 1.20735 -0.00007 0.00000 -0.00203 -0.00201 1.20534 D84 -0.44623 -0.00023 0.00000 -0.01516 -0.01522 -0.46145 D85 -1.44197 -0.00031 0.00000 -0.01193 -0.01172 -1.45369 D86 -2.51649 -0.00020 0.00000 -0.01302 -0.01309 -2.52958 D87 2.77096 -0.00028 0.00000 -0.00978 -0.00959 2.76137 D88 1.73565 -0.00036 0.00000 -0.01124 -0.01133 1.72432 D89 0.73991 -0.00044 0.00000 -0.00800 -0.00783 0.73208 D90 -0.57764 -0.00040 0.00000 -0.00140 -0.00140 -0.57904 D91 2.95965 -0.00013 0.00000 -0.00323 -0.00325 2.95640 D92 -2.73611 -0.00050 0.00000 -0.00589 -0.00583 -2.74194 D93 0.80118 -0.00023 0.00000 -0.00773 -0.00769 0.79350 D94 1.53845 -0.00024 0.00000 -0.00231 -0.00227 1.53618 D95 -1.20745 0.00002 0.00000 -0.00414 -0.00412 -1.21157 D96 -1.80296 -0.00007 0.00000 -0.00298 -0.00302 -1.80598 D97 2.68770 0.00006 0.00000 0.00742 0.00744 2.69514 D98 -0.00619 -0.00009 0.00000 -0.00131 -0.00130 -0.00749 D99 1.16387 -0.00019 0.00000 -0.00111 -0.00116 1.16271 D100 -0.62865 -0.00006 0.00000 0.00929 0.00931 -0.61935 D101 2.96064 -0.00021 0.00000 0.00056 0.00057 2.96121 D102 0.00293 -0.00008 0.00000 -0.00060 -0.00060 0.00234 D103 2.97570 0.00001 0.00000 -0.00183 -0.00185 2.97385 D104 -2.96566 0.00004 0.00000 -0.00252 -0.00251 -2.96818 D105 0.00710 0.00012 0.00000 -0.00375 -0.00376 0.00334 D106 0.61143 0.00006 0.00000 -0.00082 -0.00080 0.61063 D107 -2.94916 -0.00021 0.00000 0.00104 0.00109 -2.94807 D108 -2.70075 0.00014 0.00000 -0.00214 -0.00214 -2.70289 D109 0.02185 -0.00012 0.00000 -0.00027 -0.00026 0.02159 Item Value Threshold Converged? Maximum Force 0.002288 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.058660 0.001800 NO RMS Displacement 0.010756 0.001200 NO Predicted change in Energy=-7.111717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361830 0.002909 0.346970 2 6 0 -0.622379 -0.705468 -0.997462 3 6 0 -0.625821 0.694947 -1.007564 4 1 0 -2.216052 0.012444 1.435183 5 1 0 -0.365096 -1.424343 -1.752644 6 1 0 -0.353544 1.408838 -1.760925 7 1 0 -3.404395 0.000476 0.002307 8 8 0 -1.698899 1.164218 -0.220542 9 8 0 -1.698405 -1.165066 -0.203834 10 6 0 0.695905 -0.773586 1.433957 11 6 0 0.693298 0.767224 1.439716 12 1 0 -0.295044 -1.167970 1.736660 13 1 0 1.414367 -1.146927 2.193370 14 1 0 -0.301256 1.153794 1.738638 15 1 0 1.403826 1.136949 2.208508 16 6 0 2.026042 -0.697615 -0.696291 17 1 0 2.625450 -1.239693 -1.420532 18 6 0 1.090753 -1.352070 0.098537 19 1 0 0.936234 -2.426818 0.003771 20 6 0 2.026434 0.708939 -0.689494 21 1 0 2.625011 1.256821 -1.410537 22 6 0 1.095988 1.357782 0.113191 23 1 0 0.933142 2.430925 0.021181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309759 0.000000 3 C 2.308117 1.400456 0.000000 4 H 1.097976 2.995489 2.993603 0.000000 5 H 3.229919 1.073907 2.261529 3.956342 0.000000 6 H 3.233121 2.263943 1.072999 3.953980 2.833217 7 H 1.098062 3.039327 3.036874 1.861569 3.787783 8 O 1.452648 2.293082 1.411069 2.082176 3.290443 9 O 1.451786 1.413827 2.292611 2.083474 2.060037 10 C 3.336799 2.766643 3.140792 3.016180 3.421058 11 C 3.333479 3.136824 2.781092 3.005667 4.014266 12 H 2.752054 2.792217 3.333262 2.274761 3.499411 13 H 4.357864 3.811119 4.219105 3.885734 4.337566 14 H 2.739934 3.323586 2.803125 2.249713 4.340498 15 H 4.351038 4.216426 3.828570 3.868599 5.037860 16 C 4.564269 2.665502 3.011394 4.800284 2.713219 17 H 5.435171 3.318550 3.805802 5.758741 3.014591 18 C 3.717259 2.134040 2.891429 3.818832 2.356181 19 H 4.110788 2.528791 3.634312 4.235073 2.404872 20 C 4.563946 3.018544 2.671296 4.795628 3.376477 21 H 5.434124 3.816642 3.323552 5.751738 4.030685 22 C 3.721134 2.905742 2.158719 3.811457 3.654631 23 H 4.105879 3.646127 2.549961 4.214959 4.437902 6 7 8 9 10 6 H 0.000000 7 H 3.794754 0.000000 8 O 2.059757 2.076698 0.000000 9 O 3.295172 2.076387 2.329343 0.000000 10 C 4.008938 4.411492 3.496790 2.927172 0.000000 11 C 3.428067 4.409664 2.938821 3.486437 1.540823 12 H 4.344704 3.747174 3.352693 2.394774 1.108669 13 H 5.029303 5.416434 4.567361 3.928901 1.110081 14 H 3.509234 3.738243 2.406637 3.332016 2.191336 15 H 4.349560 5.410904 3.940549 4.554393 2.179730 16 C 3.351569 5.519513 4.191413 3.785833 2.512567 17 H 4.000623 6.318348 5.091046 4.492398 3.476853 18 C 3.628526 4.695210 3.770367 2.811725 1.507944 19 H 4.414740 4.973210 4.459796 2.928556 2.199174 20 C 2.702243 5.520364 3.782235 4.197879 2.911569 21 H 3.002943 6.318882 4.485628 5.100352 3.991885 22 C 2.369823 4.701917 2.821389 3.778081 2.539137 23 H 2.424072 4.972089 2.930976 4.461706 3.510144 11 12 13 14 15 11 C 0.000000 12 H 2.193165 0.000000 13 H 2.179888 1.769495 0.000000 14 H 1.108120 2.321773 2.905764 0.000000 15 H 1.110219 2.901973 2.283951 1.768719 0.000000 16 C 2.912813 3.395280 2.987669 3.843555 3.491509 17 H 3.992736 4.301429 3.812560 4.926941 4.506742 18 C 2.539318 2.153548 2.129586 3.302571 3.277988 19 H 3.510393 2.470555 2.580905 4.166764 4.216627 20 C 2.512804 3.846853 3.482783 3.392915 2.994871 21 H 3.477809 4.930637 4.497978 4.300111 3.821406 22 C 1.506846 3.309085 3.271403 2.153133 2.129292 23 H 2.199470 4.171733 4.213195 2.470721 2.584631 16 17 18 19 20 16 C 0.000000 17 H 1.085202 0.000000 18 C 1.390981 2.162289 0.000000 19 H 2.160535 2.508258 1.089926 0.000000 20 C 1.406571 2.165734 2.396717 3.391479 0.000000 21 H 2.165348 2.496534 3.381947 4.292020 1.085528 22 C 2.396855 3.382075 2.709896 3.789550 1.389615 23 H 3.390717 4.291373 3.787067 4.857775 2.159996 21 22 23 21 H 0.000000 22 C 2.160983 0.000000 23 H 2.508138 1.089322 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358890 0.006474 0.362965 2 6 0 -0.628740 -0.703444 -0.992610 3 6 0 -0.629858 0.696985 -1.001238 4 1 0 -2.206573 0.014622 1.450294 5 1 0 -0.377214 -1.421963 -1.750067 6 1 0 -0.360889 1.411202 -1.755478 7 1 0 -3.403505 0.006170 0.024559 8 8 0 -1.697398 1.167250 -0.207308 9 8 0 -1.700768 -1.162047 -0.193019 10 6 0 0.703982 -0.776344 1.430787 11 6 0 0.704033 0.764461 1.438159 12 1 0 -0.285804 -1.169364 1.739018 13 1 0 1.426348 -1.151699 2.185489 14 1 0 -0.288052 1.152404 1.743443 15 1 0 1.419785 1.132175 2.203059 16 6 0 2.021449 -0.700398 -0.707321 17 1 0 2.615580 -1.242733 -1.435706 18 6 0 1.089830 -1.354098 0.092423 19 1 0 0.932916 -2.428482 -0.002529 20 6 0 2.024276 0.706146 -0.699068 21 1 0 2.619450 1.253767 -1.423119 22 6 0 1.099766 1.355724 0.109856 23 1 0 0.938198 2.429238 0.019938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8992804 1.0973989 1.0231447 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 383.3441711798 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: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.012882 -0.000734 -0.002886 Ang= -1.52 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) = -0.542455287251E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027673 0.000058008 0.000132564 2 6 -0.000629160 0.000139928 -0.000480948 3 6 -0.000315454 -0.000239148 0.000005703 4 1 -0.000094639 -0.000099793 -0.000115833 5 1 0.000044734 -0.000004259 0.000085233 6 1 0.000150529 0.000035993 0.000116967 7 1 0.000000195 -0.000012310 -0.000026139 8 8 -0.000030475 0.000216039 0.000074601 9 8 0.000352327 -0.000101197 -0.000018257 10 6 0.000011376 -0.000170236 -0.000174117 11 6 -0.000036957 -0.000081043 0.000004704 12 1 0.000021548 0.000151231 0.000083173 13 1 -0.000009986 -0.000007762 0.000029506 14 1 -0.000208837 0.000124620 0.000062548 15 1 0.000014609 0.000028352 -0.000020509 16 6 -0.000128007 -0.000293800 0.000156339 17 1 -0.000054840 0.000009226 -0.000043280 18 6 0.000575569 -0.000171614 0.000334299 19 1 -0.000067408 0.000065201 -0.000081286 20 6 0.000063810 0.000272929 0.000029765 21 1 -0.000036216 -0.000017970 -0.000040036 22 6 0.000348624 0.000090423 -0.000140534 23 1 0.000000984 0.000007183 0.000025539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629160 RMS 0.000174835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469363 RMS 0.000065497 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06341 0.00137 0.00196 0.00260 0.00468 Eigenvalues --- 0.00596 0.01042 0.01043 0.01104 0.01152 Eigenvalues --- 0.01363 0.01707 0.01861 0.01948 0.02211 Eigenvalues --- 0.02399 0.02475 0.02641 0.02860 0.02919 Eigenvalues --- 0.03244 0.03374 0.03771 0.03883 0.04248 Eigenvalues --- 0.04344 0.04487 0.04861 0.05120 0.05610 Eigenvalues --- 0.07019 0.07448 0.09624 0.09935 0.10362 Eigenvalues --- 0.10573 0.11099 0.11393 0.12639 0.13958 Eigenvalues --- 0.16871 0.18808 0.20142 0.21475 0.23104 Eigenvalues --- 0.23498 0.24553 0.25447 0.26138 0.26347 Eigenvalues --- 0.26435 0.27057 0.27915 0.28050 0.28377 Eigenvalues --- 0.28544 0.31570 0.35899 0.37363 0.41476 Eigenvalues --- 0.54089 0.56635 0.65210 Eigenvectors required to have negative eigenvalues: R8 D20 D21 D28 D23 1 -0.56678 -0.22307 0.21377 0.17199 0.15876 D90 D27 D108 D43 D42 1 -0.15427 0.14864 0.14805 -0.14766 -0.14703 RFO step: Lambda0=5.356023080D-06 Lambda=-1.52981097D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00436598 RMS(Int)= 0.00002831 Iteration 2 RMS(Cart)= 0.00001934 RMS(Int)= 0.00001469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07487 -0.00011 0.00000 -0.00081 -0.00076 2.07411 R2 2.07504 0.00001 0.00000 0.00013 0.00013 2.07516 R3 2.74511 0.00000 0.00000 0.00008 0.00012 2.74523 R4 2.74348 0.00010 0.00000 0.00039 0.00042 2.74390 R5 2.64648 -0.00004 0.00000 0.00072 0.00072 2.64719 R6 2.02939 -0.00005 0.00000 -0.00010 -0.00010 2.02929 R7 2.67175 -0.00019 0.00000 -0.00098 -0.00099 2.67076 R8 4.03275 0.00047 0.00000 0.00024 0.00026 4.03302 R9 2.02767 -0.00002 0.00000 0.00006 0.00006 2.02774 R10 2.66653 0.00001 0.00000 0.00054 0.00054 2.66707 R11 4.29868 0.00002 0.00000 -0.01082 -0.01083 4.28784 R12 4.25134 0.00006 0.00000 0.02648 0.02645 4.27779 R13 4.54789 0.00000 0.00000 -0.01419 -0.01420 4.53368 R14 4.52547 0.00002 0.00000 0.00979 0.00975 4.53522 R15 2.91173 0.00011 0.00000 0.00020 0.00022 2.91195 R16 2.09508 -0.00003 0.00000 -0.00031 -0.00031 2.09477 R17 2.09775 0.00002 0.00000 0.00009 0.00009 2.09784 R18 2.84960 -0.00005 0.00000 -0.00028 -0.00026 2.84934 R19 2.09404 0.00029 0.00000 0.00103 0.00103 2.09508 R20 2.09801 0.00000 0.00000 -0.00009 -0.00009 2.09792 R21 2.84753 0.00019 0.00000 0.00039 0.00039 2.84791 R22 2.05073 -0.00001 0.00000 0.00003 0.00003 2.05076 R23 2.62857 -0.00012 0.00000 0.00044 0.00044 2.62902 R24 2.65803 0.00023 0.00000 -0.00025 -0.00025 2.65778 R25 2.05966 -0.00005 0.00000 -0.00020 -0.00020 2.05946 R26 2.05135 0.00000 0.00000 -0.00010 -0.00010 2.05124 R27 2.62599 -0.00008 0.00000 0.00068 0.00068 2.62667 R28 2.05852 0.00000 0.00000 0.00007 0.00007 2.05859 A1 2.02325 -0.00001 0.00000 -0.00013 -0.00012 2.02313 A2 1.89617 0.00000 0.00000 0.00097 0.00098 1.89715 A3 1.89900 0.00000 0.00000 -0.00073 -0.00074 1.89825 A4 1.88856 0.00000 0.00000 -0.00017 -0.00017 1.88839 A5 1.88915 -0.00001 0.00000 -0.00031 -0.00031 1.88884 A6 1.86126 0.00002 0.00000 0.00042 0.00041 1.86167 A7 2.29815 0.00006 0.00000 -0.00011 -0.00012 2.29803 A8 1.90418 -0.00001 0.00000 0.00047 0.00048 1.90466 A9 1.88458 0.00000 0.00000 -0.00056 -0.00057 1.88402 A10 1.93849 0.00000 0.00000 0.00093 0.00093 1.93943 A11 1.53680 -0.00003 0.00000 0.00193 0.00195 1.53874 A12 1.79690 -0.00007 0.00000 -0.00431 -0.00432 1.79257 A13 2.30466 0.00000 0.00000 -0.00033 -0.00034 2.30432 A14 1.90752 0.00010 0.00000 -0.00028 -0.00026 1.90726 A15 1.94261 -0.00005 0.00000 -0.00007 -0.00007 1.94254 A16 1.81210 0.00003 0.00000 0.00316 0.00312 1.81522 A17 1.82461 0.00001 0.00000 -0.00848 -0.00847 1.81614 A18 1.07767 0.00000 0.00000 -0.00249 -0.00249 1.07518 A19 1.87453 -0.00011 0.00000 -0.00022 -0.00023 1.87430 A20 1.51429 0.00001 0.00000 0.00911 0.00912 1.52341 A21 1.58176 0.00001 0.00000 -0.00014 -0.00015 1.58161 A22 1.87469 0.00001 0.00000 -0.00009 -0.00010 1.87459 A23 1.53213 -0.00002 0.00000 -0.00575 -0.00575 1.52638 A24 1.58004 0.00006 0.00000 0.00129 0.00128 1.58132 A25 1.93178 0.00000 0.00000 -0.00119 -0.00117 1.93060 A26 1.91225 -0.00001 0.00000 -0.00002 -0.00002 1.91222 A27 1.96858 0.00001 0.00000 0.00007 0.00006 1.96864 A28 1.84634 -0.00002 0.00000 -0.00039 -0.00038 1.84596 A29 1.91704 0.00001 0.00000 0.00133 0.00131 1.91835 A30 1.88320 0.00001 0.00000 0.00020 0.00021 1.88341 A31 1.92984 -0.00008 0.00000 0.00024 0.00024 1.93008 A32 1.91189 0.00003 0.00000 0.00030 0.00031 1.91220 A33 1.96944 0.00000 0.00000 -0.00048 -0.00048 1.96896 A34 1.84567 0.00000 0.00000 -0.00001 -0.00001 1.84566 A35 1.91836 0.00013 0.00000 0.00006 0.00006 1.91841 A36 1.88395 -0.00009 0.00000 -0.00009 -0.00009 1.88386 A37 0.92367 0.00000 0.00000 -0.00045 -0.00044 0.92323 A38 2.13417 0.00009 0.00000 0.00780 0.00779 2.14195 A39 1.87771 0.00005 0.00000 -0.00371 -0.00370 1.87401 A40 0.92492 -0.00003 0.00000 -0.00057 -0.00059 0.92433 A41 2.15380 -0.00001 0.00000 -0.00568 -0.00568 2.14811 A42 1.87878 0.00006 0.00000 0.00231 0.00233 1.88111 A43 2.11498 -0.00006 0.00000 -0.00024 -0.00024 2.11474 A44 2.09738 -0.00006 0.00000 0.00004 0.00004 2.09742 A45 2.05773 0.00011 0.00000 0.00002 0.00002 2.05775 A46 1.69954 -0.00006 0.00000 0.00219 0.00218 1.70171 A47 1.67473 0.00009 0.00000 -0.00170 -0.00169 1.67304 A48 1.71157 -0.00007 0.00000 -0.00149 -0.00149 1.71009 A49 2.09625 -0.00001 0.00000 -0.00042 -0.00042 2.09583 A50 2.00221 0.00006 0.00000 0.00075 0.00076 2.00297 A51 2.10550 -0.00004 0.00000 0.00012 0.00012 2.10562 A52 2.09631 0.00003 0.00000 0.00023 0.00023 2.09654 A53 2.05954 -0.00009 0.00000 -0.00049 -0.00049 2.05905 A54 2.11441 0.00005 0.00000 0.00011 0.00011 2.11452 A55 2.09954 0.00000 0.00000 -0.00004 -0.00003 2.09951 A56 2.00480 -0.00002 0.00000 -0.00053 -0.00053 2.00426 A57 2.10749 0.00003 0.00000 -0.00041 -0.00041 2.10708 D1 2.57700 -0.00001 0.00000 0.00723 0.00726 2.58426 D2 -2.59077 0.00000 0.00000 0.00392 0.00389 -2.58688 D3 -1.57606 -0.00002 0.00000 0.00768 0.00772 -1.56833 D4 -0.46064 -0.00002 0.00000 0.00437 0.00435 -0.45629 D5 0.44386 0.00000 0.00000 0.00831 0.00834 0.45220 D6 1.55928 0.00001 0.00000 0.00500 0.00497 1.56425 D7 1.97923 0.00004 0.00000 0.00370 0.00368 1.98291 D8 0.41465 0.00002 0.00000 0.00098 0.00097 0.41562 D9 -2.09383 0.00002 0.00000 0.00407 0.00407 -2.08977 D10 2.62477 0.00001 0.00000 0.00135 0.00135 2.62613 D11 -0.06496 0.00003 0.00000 0.00384 0.00383 -0.06113 D12 -1.62954 0.00001 0.00000 0.00112 0.00112 -1.62842 D13 -1.97594 -0.00005 0.00000 -0.00484 -0.00482 -1.98076 D14 -0.40758 0.00000 0.00000 -0.00529 -0.00528 -0.41286 D15 2.09485 -0.00004 0.00000 -0.00398 -0.00397 2.09088 D16 -2.61997 0.00001 0.00000 -0.00443 -0.00443 -2.62440 D17 0.06637 -0.00004 0.00000 -0.00385 -0.00383 0.06254 D18 1.63474 0.00001 0.00000 -0.00429 -0.00429 1.63045 D19 -0.02689 -0.00003 0.00000 0.00430 0.00430 -0.02259 D20 2.53036 0.00006 0.00000 0.00287 0.00288 2.53324 D21 -2.55487 -0.00012 0.00000 0.00141 0.00141 -2.55346 D22 0.00238 -0.00004 0.00000 -0.00002 -0.00001 0.00237 D23 1.78732 -0.00004 0.00000 0.00647 0.00648 1.79381 D24 -1.93861 0.00004 0.00000 0.00504 0.00506 -1.93355 D25 -0.04342 0.00005 0.00000 0.00246 0.00244 -0.04098 D26 -1.57659 0.00006 0.00000 0.00807 0.00807 -1.56852 D27 -2.70599 -0.00004 0.00000 0.00056 0.00055 -2.70544 D28 2.04403 -0.00004 0.00000 0.00618 0.00618 2.05020 D29 1.95515 0.00002 0.00000 -0.00008 -0.00010 1.95505 D30 0.42198 0.00002 0.00000 0.00554 0.00552 0.42750 D31 1.11231 -0.00007 0.00000 -0.00882 -0.00882 1.10349 D32 -1.00773 -0.00007 0.00000 -0.00846 -0.00846 -1.01619 D33 -3.13979 -0.00003 0.00000 -0.00787 -0.00787 3.13552 D34 -2.84080 -0.00002 0.00000 -0.00829 -0.00829 -2.84909 D35 1.32234 -0.00002 0.00000 -0.00793 -0.00793 1.31441 D36 -0.80972 0.00002 0.00000 -0.00735 -0.00735 -0.81706 D37 -0.90040 -0.00003 0.00000 -0.00711 -0.00711 -0.90751 D38 -3.02044 -0.00003 0.00000 -0.00675 -0.00675 -3.02719 D39 1.13068 0.00001 0.00000 -0.00616 -0.00617 1.12452 D40 0.03961 0.00001 0.00000 -0.00242 -0.00242 0.03719 D41 1.55463 0.00002 0.00000 0.00709 0.00709 1.56172 D42 2.72594 0.00008 0.00000 -0.00361 -0.00360 2.72234 D43 -2.04222 0.00008 0.00000 0.00590 0.00591 -2.03632 D44 -0.31403 -0.00001 0.00000 -0.00521 -0.00522 -0.31925 D45 1.22733 -0.00002 0.00000 -0.01679 -0.01683 1.21050 D46 -2.04684 -0.00001 0.00000 0.00650 0.00650 -2.04034 D47 -0.50548 -0.00002 0.00000 -0.00508 -0.00510 -0.51059 D48 0.32400 0.00002 0.00000 -0.00187 -0.00185 0.32215 D49 -1.20444 -0.00005 0.00000 -0.00923 -0.00921 -1.21365 D50 2.03613 0.00005 0.00000 0.00559 0.00559 2.04172 D51 0.50769 -0.00002 0.00000 -0.00177 -0.00176 0.50592 D52 -0.23546 0.00000 0.00000 0.00103 0.00102 -0.23444 D53 1.84018 -0.00004 0.00000 -0.00765 -0.00767 1.83251 D54 -2.10986 0.00012 0.00000 0.00130 0.00129 -2.10857 D55 -0.03422 0.00007 0.00000 -0.00738 -0.00740 -0.04162 D56 0.22901 -0.00001 0.00000 0.00349 0.00350 0.23250 D57 -1.82282 -0.00010 0.00000 -0.00886 -0.00884 -1.83166 D58 2.10357 -0.00001 0.00000 0.00336 0.00336 2.10693 D59 0.05174 -0.00009 0.00000 -0.00899 -0.00897 0.04277 D60 -0.00682 0.00002 0.00000 -0.00228 -0.00227 -0.00909 D61 2.02053 -0.00001 0.00000 -0.00198 -0.00196 2.01857 D62 -2.16338 -0.00010 0.00000 -0.00219 -0.00218 -2.16556 D63 -2.03633 0.00005 0.00000 -0.00111 -0.00111 -2.03744 D64 -0.00897 0.00002 0.00000 -0.00080 -0.00080 -0.00977 D65 2.09030 -0.00007 0.00000 -0.00102 -0.00101 2.08928 D66 2.14886 0.00004 0.00000 -0.00139 -0.00140 2.14745 D67 -2.10698 0.00001 0.00000 -0.00109 -0.00109 -2.10807 D68 -0.00771 -0.00008 0.00000 -0.00130 -0.00131 -0.00901 D69 0.46081 0.00000 0.00000 0.00795 0.00798 0.46879 D70 1.45179 0.00002 0.00000 0.00511 0.00507 1.45687 D71 2.53077 -0.00002 0.00000 0.00707 0.00711 2.53788 D72 -2.76143 -0.00001 0.00000 0.00423 0.00420 -2.75723 D73 -1.72429 -0.00002 0.00000 0.00775 0.00779 -1.71649 D74 -0.73330 0.00000 0.00000 0.00491 0.00489 -0.72841 D75 -1.17540 -0.00006 0.00000 0.00275 0.00275 -1.17265 D76 0.59267 0.00000 0.00000 0.00198 0.00198 0.59465 D77 -2.96324 0.00003 0.00000 0.00315 0.00316 -2.96009 D78 0.98842 -0.00005 0.00000 0.00225 0.00225 0.99066 D79 2.75648 0.00002 0.00000 0.00148 0.00148 2.75797 D80 -0.79943 0.00005 0.00000 0.00265 0.00265 -0.79677 D81 2.99318 -0.00006 0.00000 0.00260 0.00259 2.99578 D82 -1.52194 0.00000 0.00000 0.00183 0.00183 -1.52011 D83 1.20534 0.00003 0.00000 0.00300 0.00300 1.20834 D84 -0.46145 0.00001 0.00000 0.00441 0.00440 -0.45706 D85 -1.45369 0.00001 0.00000 0.00345 0.00350 -1.45019 D86 -2.52958 0.00002 0.00000 0.00392 0.00391 -2.52568 D87 2.76137 0.00002 0.00000 0.00297 0.00301 2.76437 D88 1.72432 0.00006 0.00000 0.00401 0.00399 1.72831 D89 0.73208 0.00005 0.00000 0.00305 0.00309 0.73517 D90 -0.57904 0.00007 0.00000 -0.00040 -0.00040 -0.57944 D91 2.95640 0.00001 0.00000 0.00224 0.00224 2.95864 D92 -2.74194 0.00007 0.00000 -0.00042 -0.00041 -2.74235 D93 0.79350 0.00001 0.00000 0.00222 0.00223 0.79573 D94 1.53618 0.00004 0.00000 -0.00039 -0.00038 1.53580 D95 -1.21157 -0.00001 0.00000 0.00226 0.00226 -1.20931 D96 -1.80598 0.00002 0.00000 0.00169 0.00169 -1.80430 D97 2.69514 0.00004 0.00000 0.00026 0.00026 2.69540 D98 -0.00749 -0.00001 0.00000 -0.00112 -0.00112 -0.00861 D99 1.16271 0.00002 0.00000 0.00051 0.00050 1.16321 D100 -0.61935 0.00003 0.00000 -0.00093 -0.00093 -0.62027 D101 2.96121 -0.00002 0.00000 -0.00231 -0.00231 2.95891 D102 0.00234 -0.00001 0.00000 -0.00105 -0.00104 0.00129 D103 2.97385 -0.00006 0.00000 -0.00199 -0.00200 2.97185 D104 -2.96818 0.00000 0.00000 0.00016 0.00016 -2.96802 D105 0.00334 -0.00005 0.00000 -0.00079 -0.00079 0.00254 D106 0.61063 -0.00003 0.00000 0.00155 0.00156 0.61219 D107 -2.94807 0.00002 0.00000 -0.00127 -0.00126 -2.94933 D108 -2.70289 -0.00008 0.00000 0.00061 0.00061 -2.70228 D109 0.02159 -0.00003 0.00000 -0.00221 -0.00221 0.01938 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.025410 0.001800 NO RMS Displacement 0.004370 0.001200 NO Predicted change in Energy=-4.999779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362548 -0.003441 0.346702 2 6 0 -0.621419 -0.702213 -1.000032 3 6 0 -0.626318 0.698611 -1.002529 4 1 0 -2.220693 -0.001002 1.435064 5 1 0 -0.361726 -1.416569 -1.758597 6 1 0 -0.356284 1.416612 -1.752832 7 1 0 -3.403986 -0.005467 -0.001568 8 8 0 -1.699637 1.162230 -0.211981 9 8 0 -1.695819 -1.167692 -0.208561 10 6 0 0.695491 -0.770844 1.435003 11 6 0 0.694510 0.770089 1.438349 12 1 0 -0.295525 -1.162438 1.740498 13 1 0 1.414308 -1.143742 2.194364 14 1 0 -0.300087 1.158619 1.736615 15 1 0 1.405425 1.140575 2.206345 16 6 0 2.025008 -0.700412 -0.695557 17 1 0 2.622519 -1.244843 -1.419624 18 6 0 1.088038 -1.351869 0.100163 19 1 0 0.929673 -2.425958 0.005501 20 6 0 2.028387 0.706014 -0.690779 21 1 0 2.628031 1.251779 -1.412456 22 6 0 1.098058 1.357552 0.110478 23 1 0 0.938323 2.431123 0.017600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309438 0.000000 3 C 2.308202 1.400835 0.000000 4 H 1.097571 2.996509 2.995555 0.000000 5 H 3.229939 1.073856 2.261777 3.957153 0.000000 6 H 3.232598 2.264161 1.073033 3.955798 2.833192 7 H 1.098129 3.037279 3.035307 1.861213 3.785988 8 O 1.452711 2.293409 1.411354 2.082635 3.291236 9 O 1.452007 1.413305 2.292881 2.082825 2.060183 10 C 3.335403 2.769180 3.138158 3.016087 3.425456 11 C 3.337012 3.137681 2.776253 3.015460 4.014669 12 H 2.749278 2.797949 3.331235 2.269029 3.508936 13 H 4.356465 3.813568 4.216461 3.885309 4.342192 14 H 2.745176 3.324934 2.796595 2.263710 4.341877 15 H 4.354844 4.217205 3.823634 3.879020 5.038112 16 C 4.563193 2.663886 3.013474 4.801531 2.709139 17 H 5.432484 3.315666 3.808664 5.757871 3.008340 18 C 3.712894 2.134180 2.891265 3.815036 2.358174 19 H 4.101674 2.527505 3.633203 4.224792 2.408032 20 C 4.567276 3.016656 2.672957 4.803515 3.370198 21 H 5.438391 3.814066 3.326383 5.760898 4.022256 22 C 3.726111 2.903871 2.155565 3.822866 3.649679 23 H 4.114749 3.645019 2.547618 4.231290 4.432802 6 7 8 9 10 6 H 0.000000 7 H 3.791797 0.000000 8 O 2.059983 2.076679 0.000000 9 O 3.295111 2.076402 2.329928 0.000000 10 C 4.006681 4.410810 3.490841 2.928678 0.000000 11 C 3.421374 4.412767 2.934162 3.490126 1.540937 12 H 4.342643 3.746452 3.344815 2.399934 1.108506 13 H 5.027004 5.416064 4.561213 3.930333 1.110127 14 H 3.499423 3.743069 2.399121 3.338188 2.192025 15 H 4.342223 5.414676 3.935756 4.558243 2.180023 16 C 3.357108 5.517114 4.192406 3.781544 2.512342 17 H 4.008446 6.313929 5.092488 4.485607 3.476637 18 C 3.630997 4.690567 3.766863 2.806972 1.507807 19 H 4.417099 4.963812 4.453725 2.919292 2.199482 20 C 2.705469 5.521946 3.786231 4.196787 2.911472 21 H 3.008182 6.321115 4.491978 5.098910 3.991708 22 C 2.364429 4.705186 2.822982 3.779470 2.538995 23 H 2.416541 4.979255 2.936260 4.465570 3.510071 11 12 13 14 15 11 C 0.000000 12 H 2.192288 0.000000 13 H 2.180004 1.769145 0.000000 14 H 1.108666 2.321065 2.906811 0.000000 15 H 1.110170 2.900709 2.284366 1.769107 0.000000 16 C 2.913100 3.395984 2.986828 3.844155 3.492013 17 H 3.993141 4.302109 3.811942 4.927484 4.507681 18 C 2.539352 2.154259 2.129659 3.302637 3.278569 19 H 3.510423 2.471398 2.582648 4.166324 4.217844 20 C 2.513268 3.847439 3.481772 3.393948 2.995038 21 H 3.478163 4.931201 4.496753 4.301070 3.821368 22 C 1.507051 3.308986 3.270942 2.153765 2.129368 23 H 2.199320 4.171863 4.212425 2.471425 2.583468 16 17 18 19 20 16 C 0.000000 17 H 1.085217 0.000000 18 C 1.391215 2.162369 0.000000 19 H 2.160729 2.508334 1.089820 0.000000 20 C 1.406438 2.165652 2.396816 3.391346 0.000000 21 H 2.165324 2.496638 3.382096 4.291942 1.085472 22 C 2.396695 3.381960 2.709459 3.788710 1.389974 23 H 3.390574 4.291253 3.786853 4.857104 2.160102 21 22 23 21 H 0.000000 22 C 2.161327 0.000000 23 H 2.508192 1.089356 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360053 0.007028 0.360829 2 6 0 -0.628452 -0.706818 -0.990278 3 6 0 -0.628821 0.693963 -1.002531 4 1 0 -2.212350 0.016583 1.448374 5 1 0 -0.375152 -1.427290 -1.745212 6 1 0 -0.360490 1.405830 -1.759264 7 1 0 -3.403345 0.005993 0.018153 8 8 0 -1.696372 1.166598 -0.209516 9 8 0 -1.700093 -1.163244 -0.189844 10 6 0 0.701278 -0.762804 1.438104 11 6 0 0.705314 0.778110 1.430694 12 1 0 -0.289349 -1.149007 1.751619 13 1 0 1.422948 -1.132759 2.196198 14 1 0 -0.286402 1.171969 1.731551 15 1 0 1.421538 1.151603 2.192273 16 6 0 2.019563 -0.711579 -0.699971 17 1 0 2.611410 -1.262998 -1.423401 18 6 0 1.084769 -1.354398 0.105275 19 1 0 0.922416 -2.428596 0.018965 20 6 0 2.027529 0.694828 -0.705033 21 1 0 2.625058 1.233582 -1.433698 22 6 0 1.103632 1.354981 0.096615 23 1 0 0.946883 2.428397 -0.002904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998507 1.0976388 1.0231428 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 383.3588882704 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: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003796 0.000204 0.000676 Ang= 0.44 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) = -0.543029635520E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014944 0.000019498 -0.000016967 2 6 -0.000175501 0.000080660 -0.000114417 3 6 0.000073706 -0.000086795 -0.000039627 4 1 -0.000040656 -0.000024080 0.000034929 5 1 -0.000005344 0.000004572 0.000036521 6 1 -0.000009366 0.000003873 -0.000011627 7 1 -0.000000888 0.000004279 -0.000012626 8 8 0.000024326 0.000021317 0.000069993 9 8 0.000068014 -0.000027857 -0.000017448 10 6 -0.000016441 -0.000015529 -0.000032856 11 6 0.000000423 0.000001574 0.000028790 12 1 -0.000011189 0.000030205 0.000000505 13 1 0.000003579 -0.000004839 -0.000001913 14 1 0.000018312 0.000017878 -0.000025521 15 1 -0.000002469 -0.000001877 0.000003802 16 6 -0.000066590 -0.000026803 0.000052815 17 1 -0.000004866 0.000004245 -0.000004246 18 6 0.000236587 -0.000064138 0.000059023 19 1 -0.000017607 0.000017429 -0.000009840 20 6 -0.000009478 -0.000036846 -0.000035580 21 1 -0.000008222 -0.000003766 -0.000001461 22 6 -0.000061756 0.000067117 0.000026702 23 1 0.000020371 0.000019884 0.000011049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236587 RMS 0.000050015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094434 RMS 0.000016766 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06353 0.00116 0.00145 0.00255 0.00440 Eigenvalues --- 0.00652 0.01034 0.01044 0.01104 0.01149 Eigenvalues --- 0.01360 0.01707 0.01853 0.01943 0.02211 Eigenvalues --- 0.02399 0.02475 0.02641 0.02859 0.02920 Eigenvalues --- 0.03242 0.03375 0.03772 0.03884 0.04248 Eigenvalues --- 0.04338 0.04487 0.04861 0.05113 0.05614 Eigenvalues --- 0.07019 0.07447 0.09619 0.09934 0.10361 Eigenvalues --- 0.10573 0.11098 0.11396 0.12638 0.13955 Eigenvalues --- 0.16867 0.18799 0.20143 0.21472 0.23102 Eigenvalues --- 0.23495 0.24553 0.25447 0.26138 0.26347 Eigenvalues --- 0.26435 0.27057 0.27915 0.28046 0.28376 Eigenvalues --- 0.28541 0.31565 0.35901 0.37362 0.41474 Eigenvalues --- 0.54090 0.56620 0.65213 Eigenvectors required to have negative eigenvalues: R8 D20 D21 D28 D23 1 0.56978 0.22622 -0.21247 -0.17143 -0.15521 D90 D27 D43 D108 D42 1 0.15320 -0.14941 0.14913 -0.14787 0.14440 RFO step: Lambda0=1.477474237D-07 Lambda=-2.97391889D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218651 RMS(Int)= 0.00000807 Iteration 2 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07411 0.00002 0.00000 -0.00005 -0.00004 2.07407 R2 2.07516 0.00000 0.00000 0.00012 0.00012 2.07528 R3 2.74523 0.00001 0.00000 -0.00018 -0.00017 2.74506 R4 2.74390 0.00002 0.00000 0.00028 0.00029 2.74418 R5 2.64719 -0.00005 0.00000 -0.00002 -0.00002 2.64717 R6 2.02929 -0.00003 0.00000 -0.00019 -0.00019 2.02910 R7 2.67076 -0.00004 0.00000 -0.00050 -0.00051 2.67025 R8 4.03302 0.00009 0.00000 0.00426 0.00427 4.03728 R9 2.02774 0.00001 0.00000 0.00015 0.00015 2.02789 R10 2.66707 0.00005 0.00000 0.00081 0.00081 2.66788 R11 4.28784 0.00001 0.00000 -0.00207 -0.00207 4.28577 R12 4.27779 0.00001 0.00000 0.02186 0.02185 4.29964 R13 4.53368 -0.00001 0.00000 -0.00751 -0.00751 4.52617 R14 4.53522 0.00002 0.00000 0.00400 0.00399 4.53921 R15 2.91195 0.00002 0.00000 0.00012 0.00012 2.91206 R16 2.09477 0.00001 0.00000 -0.00009 -0.00009 2.09469 R17 2.09784 0.00000 0.00000 0.00005 0.00005 2.09789 R18 2.84934 0.00000 0.00000 -0.00007 -0.00007 2.84927 R19 2.09508 -0.00003 0.00000 -0.00003 -0.00003 2.09504 R20 2.09792 0.00000 0.00000 -0.00010 -0.00010 2.09782 R21 2.84791 -0.00001 0.00000 0.00001 0.00001 2.84792 R22 2.05076 0.00000 0.00000 0.00006 0.00006 2.05082 R23 2.62902 -0.00009 0.00000 -0.00022 -0.00022 2.62880 R24 2.65778 0.00002 0.00000 -0.00024 -0.00024 2.65754 R25 2.05946 -0.00001 0.00000 -0.00012 -0.00012 2.05934 R26 2.05124 -0.00001 0.00000 -0.00005 -0.00005 2.05120 R27 2.62667 0.00005 0.00000 0.00041 0.00041 2.62708 R28 2.05859 0.00002 0.00000 0.00011 0.00011 2.05870 A1 2.02313 0.00000 0.00000 -0.00031 -0.00031 2.02282 A2 1.89715 0.00000 0.00000 0.00068 0.00069 1.89784 A3 1.89825 0.00001 0.00000 -0.00035 -0.00035 1.89790 A4 1.88839 0.00001 0.00000 0.00000 0.00000 1.88839 A5 1.88884 0.00000 0.00000 -0.00013 -0.00012 1.88872 A6 1.86167 -0.00001 0.00000 0.00013 0.00013 1.86180 A7 2.29803 0.00000 0.00000 0.00076 0.00075 2.29879 A8 1.90466 0.00003 0.00000 0.00065 0.00065 1.90530 A9 1.88402 -0.00003 0.00000 -0.00169 -0.00168 1.88233 A10 1.93943 -0.00001 0.00000 0.00017 0.00017 1.93959 A11 1.53874 0.00001 0.00000 -0.00017 -0.00017 1.53857 A12 1.79257 -0.00001 0.00000 -0.00094 -0.00095 1.79163 A13 2.30432 0.00000 0.00000 -0.00082 -0.00082 2.30350 A14 1.90726 -0.00001 0.00000 -0.00056 -0.00056 1.90670 A15 1.94254 0.00000 0.00000 -0.00064 -0.00065 1.94189 A16 1.81522 -0.00001 0.00000 -0.00037 -0.00039 1.81483 A17 1.81614 -0.00001 0.00000 -0.00604 -0.00604 1.81010 A18 1.07518 0.00000 0.00000 -0.00298 -0.00298 1.07219 A19 1.87430 -0.00001 0.00000 0.00023 0.00021 1.87451 A20 1.52341 0.00001 0.00000 0.00691 0.00691 1.53033 A21 1.58161 0.00002 0.00000 0.00179 0.00179 1.58340 A22 1.87459 0.00000 0.00000 -0.00010 -0.00010 1.87448 A23 1.52638 -0.00001 0.00000 -0.00255 -0.00255 1.52382 A24 1.58132 0.00002 0.00000 -0.00025 -0.00025 1.58107 A25 1.93060 -0.00002 0.00000 -0.00065 -0.00064 1.92996 A26 1.91222 0.00000 0.00000 -0.00006 -0.00006 1.91216 A27 1.96864 0.00002 0.00000 0.00029 0.00029 1.96893 A28 1.84596 0.00001 0.00000 -0.00003 -0.00003 1.84593 A29 1.91835 0.00000 0.00000 0.00069 0.00068 1.91903 A30 1.88341 -0.00002 0.00000 -0.00025 -0.00025 1.88316 A31 1.93008 0.00002 0.00000 0.00017 0.00016 1.93024 A32 1.91220 -0.00001 0.00000 0.00014 0.00014 1.91234 A33 1.96896 0.00000 0.00000 -0.00013 -0.00013 1.96883 A34 1.84566 0.00000 0.00000 0.00034 0.00034 1.84600 A35 1.91841 -0.00003 0.00000 -0.00087 -0.00086 1.91755 A36 1.88386 0.00002 0.00000 0.00039 0.00039 1.88425 A37 0.92323 0.00001 0.00000 -0.00036 -0.00036 0.92286 A38 2.14195 0.00000 0.00000 0.00589 0.00588 2.14784 A39 1.87401 0.00000 0.00000 0.00009 0.00009 1.87410 A40 0.92433 0.00000 0.00000 -0.00105 -0.00106 0.92327 A41 2.14811 0.00000 0.00000 -0.00313 -0.00313 2.14498 A42 1.88111 -0.00001 0.00000 -0.00026 -0.00025 1.88085 A43 2.11474 0.00000 0.00000 -0.00004 -0.00004 2.11471 A44 2.09742 -0.00001 0.00000 -0.00004 -0.00004 2.09738 A45 2.05775 0.00000 0.00000 0.00012 0.00013 2.05787 A46 1.70171 -0.00001 0.00000 -0.00014 -0.00014 1.70157 A47 1.67304 -0.00002 0.00000 -0.00174 -0.00174 1.67130 A48 1.71009 0.00000 0.00000 0.00021 0.00021 1.71030 A49 2.09583 0.00000 0.00000 0.00035 0.00035 2.09619 A50 2.00297 0.00000 0.00000 -0.00003 -0.00003 2.00295 A51 2.10562 0.00001 0.00000 0.00040 0.00040 2.10602 A52 2.09654 -0.00001 0.00000 0.00007 0.00007 2.09661 A53 2.05905 0.00002 0.00000 0.00014 0.00014 2.05920 A54 2.11452 -0.00001 0.00000 -0.00017 -0.00017 2.11435 A55 2.09951 -0.00004 0.00000 -0.00042 -0.00042 2.09909 A56 2.00426 0.00002 0.00000 -0.00003 -0.00003 2.00423 A57 2.10708 0.00002 0.00000 -0.00028 -0.00028 2.10680 D1 2.58426 0.00001 0.00000 0.00642 0.00642 2.59068 D2 -2.58688 0.00000 0.00000 0.00232 0.00231 -2.58457 D3 -1.56833 0.00001 0.00000 0.00674 0.00674 -1.56159 D4 -0.45629 0.00001 0.00000 0.00264 0.00264 -0.45365 D5 0.45220 0.00000 0.00000 0.00707 0.00708 0.45928 D6 1.56425 0.00000 0.00000 0.00298 0.00297 1.56722 D7 1.98291 0.00002 0.00000 0.00517 0.00516 1.98807 D8 0.41562 -0.00001 0.00000 0.00114 0.00113 0.41674 D9 -2.08977 0.00002 0.00000 0.00523 0.00523 -2.08453 D10 2.62613 -0.00001 0.00000 0.00120 0.00120 2.62733 D11 -0.06113 0.00002 0.00000 0.00516 0.00515 -0.05597 D12 -1.62842 -0.00001 0.00000 0.00113 0.00112 -1.62730 D13 -1.98076 -0.00002 0.00000 -0.00481 -0.00481 -1.98557 D14 -0.41286 0.00000 0.00000 -0.00587 -0.00587 -0.41873 D15 2.09088 -0.00002 0.00000 -0.00411 -0.00411 2.08677 D16 -2.62440 0.00000 0.00000 -0.00517 -0.00517 -2.62957 D17 0.06254 -0.00002 0.00000 -0.00412 -0.00412 0.05843 D18 1.63045 0.00000 0.00000 -0.00518 -0.00517 1.62527 D19 -0.02259 0.00002 0.00000 0.00928 0.00928 -0.01331 D20 2.53324 0.00002 0.00000 0.00489 0.00489 2.53813 D21 -2.55346 -0.00001 0.00000 0.00615 0.00615 -2.54731 D22 0.00237 -0.00001 0.00000 0.00176 0.00176 0.00413 D23 1.79381 0.00001 0.00000 0.00777 0.00777 1.80158 D24 -1.93355 0.00001 0.00000 0.00338 0.00338 -1.93017 D25 -0.04098 0.00002 0.00000 0.00154 0.00154 -0.03944 D26 -1.56852 0.00002 0.00000 0.00429 0.00429 -1.56423 D27 -2.70544 0.00000 0.00000 -0.00109 -0.00109 -2.70653 D28 2.05020 0.00000 0.00000 0.00166 0.00166 2.05187 D29 1.95505 -0.00001 0.00000 -0.00056 -0.00057 1.95448 D30 0.42750 0.00000 0.00000 0.00219 0.00219 0.42969 D31 1.10349 0.00001 0.00000 -0.00292 -0.00292 1.10057 D32 -1.01619 0.00002 0.00000 -0.00288 -0.00288 -1.01907 D33 3.13552 0.00001 0.00000 -0.00294 -0.00294 3.13258 D34 -2.84909 0.00001 0.00000 -0.00262 -0.00262 -2.85171 D35 1.31441 0.00002 0.00000 -0.00258 -0.00258 1.31184 D36 -0.81706 0.00001 0.00000 -0.00263 -0.00263 -0.81970 D37 -0.90751 0.00000 0.00000 -0.00254 -0.00254 -0.91005 D38 -3.02719 0.00000 0.00000 -0.00249 -0.00250 -3.02969 D39 1.12452 0.00000 0.00000 -0.00255 -0.00255 1.12196 D40 0.03719 -0.00001 0.00000 -0.00432 -0.00432 0.03287 D41 1.56172 0.00001 0.00000 0.00348 0.00348 1.56520 D42 2.72234 -0.00001 0.00000 -0.00781 -0.00781 2.71453 D43 -2.03632 0.00001 0.00000 -0.00001 -0.00001 -2.03632 D44 -0.31925 0.00000 0.00000 -0.00469 -0.00468 -0.32393 D45 1.21050 -0.00001 0.00000 -0.00941 -0.00942 1.20108 D46 -2.04034 0.00000 0.00000 0.00258 0.00257 -2.03776 D47 -0.51059 0.00000 0.00000 -0.00215 -0.00216 -0.51275 D48 0.32215 -0.00001 0.00000 -0.00108 -0.00107 0.32107 D49 -1.21365 0.00000 0.00000 -0.00244 -0.00244 -1.21609 D50 2.04172 -0.00001 0.00000 0.00106 0.00106 2.04278 D51 0.50592 0.00000 0.00000 -0.00030 -0.00030 0.50562 D52 -0.23444 0.00000 0.00000 0.00048 0.00048 -0.23397 D53 1.83251 0.00000 0.00000 -0.00323 -0.00323 1.82928 D54 -2.10857 0.00002 0.00000 0.00036 0.00035 -2.10823 D55 -0.04162 0.00002 0.00000 -0.00335 -0.00336 -0.04498 D56 0.23250 0.00000 0.00000 0.00337 0.00338 0.23588 D57 -1.83166 -0.00001 0.00000 -0.00397 -0.00397 -1.83562 D58 2.10693 0.00000 0.00000 0.00329 0.00329 2.11022 D59 0.04277 -0.00001 0.00000 -0.00405 -0.00405 0.03872 D60 -0.00909 0.00000 0.00000 0.00120 0.00120 -0.00789 D61 2.01857 0.00001 0.00000 0.00179 0.00179 2.02037 D62 -2.16556 0.00002 0.00000 0.00230 0.00230 -2.16325 D63 -2.03744 -0.00001 0.00000 0.00165 0.00165 -2.03579 D64 -0.00977 0.00000 0.00000 0.00224 0.00224 -0.00753 D65 2.08928 0.00002 0.00000 0.00275 0.00275 2.09204 D66 2.14745 0.00000 0.00000 0.00182 0.00182 2.14928 D67 -2.10807 0.00001 0.00000 0.00241 0.00241 -2.10566 D68 -0.00901 0.00003 0.00000 0.00292 0.00292 -0.00609 D69 0.46879 0.00000 0.00000 0.00311 0.00311 0.47190 D70 1.45687 0.00001 0.00000 0.00244 0.00243 1.45930 D71 2.53788 0.00000 0.00000 0.00268 0.00269 2.54057 D72 -2.75723 0.00000 0.00000 0.00201 0.00200 -2.75522 D73 -1.71649 -0.00002 0.00000 0.00270 0.00271 -1.71378 D74 -0.72841 -0.00001 0.00000 0.00203 0.00203 -0.72639 D75 -1.17265 0.00001 0.00000 -0.00047 -0.00047 -1.17312 D76 0.59465 -0.00002 0.00000 -0.00253 -0.00253 0.59212 D77 -2.96009 0.00001 0.00000 -0.00064 -0.00064 -2.96072 D78 0.99066 0.00000 0.00000 -0.00059 -0.00059 0.99007 D79 2.75797 -0.00003 0.00000 -0.00265 -0.00265 2.75532 D80 -0.79677 0.00000 0.00000 -0.00075 -0.00075 -0.79752 D81 2.99578 0.00001 0.00000 -0.00041 -0.00041 2.99537 D82 -1.52011 -0.00002 0.00000 -0.00247 -0.00247 -1.52257 D83 1.20834 0.00001 0.00000 -0.00057 -0.00057 1.20777 D84 -0.45706 0.00000 0.00000 0.00064 0.00063 -0.45642 D85 -1.45019 0.00000 0.00000 0.00190 0.00191 -1.44828 D86 -2.52568 0.00000 0.00000 0.00019 0.00018 -2.52549 D87 2.76437 0.00000 0.00000 0.00145 0.00146 2.76584 D88 1.72831 0.00000 0.00000 -0.00003 -0.00003 1.72827 D89 0.73517 0.00000 0.00000 0.00124 0.00124 0.73641 D90 -0.57944 0.00002 0.00000 -0.00188 -0.00188 -0.58132 D91 2.95864 0.00001 0.00000 0.00009 0.00009 2.95873 D92 -2.74235 0.00001 0.00000 -0.00135 -0.00135 -2.74370 D93 0.79573 0.00001 0.00000 0.00062 0.00062 0.79635 D94 1.53580 0.00002 0.00000 -0.00151 -0.00151 1.53429 D95 -1.20931 0.00001 0.00000 0.00046 0.00046 -1.20885 D96 -1.80430 0.00000 0.00000 -0.00062 -0.00063 -1.80493 D97 2.69540 0.00002 0.00000 0.00053 0.00053 2.69593 D98 -0.00861 -0.00001 0.00000 -0.00138 -0.00138 -0.00998 D99 1.16321 -0.00001 0.00000 -0.00032 -0.00032 1.16290 D100 -0.62027 0.00001 0.00000 0.00084 0.00084 -0.61943 D101 2.95891 -0.00001 0.00000 -0.00107 -0.00107 2.95784 D102 0.00129 -0.00001 0.00000 0.00037 0.00037 0.00166 D103 2.97185 0.00000 0.00000 0.00064 0.00064 2.97249 D104 -2.96802 0.00000 0.00000 0.00007 0.00007 -2.96795 D105 0.00254 0.00001 0.00000 0.00033 0.00033 0.00288 D106 0.61219 -0.00002 0.00000 0.00020 0.00020 0.61239 D107 -2.94933 -0.00002 0.00000 -0.00184 -0.00183 -2.95117 D108 -2.70228 -0.00001 0.00000 0.00049 0.00049 -2.70179 D109 0.01938 -0.00001 0.00000 -0.00154 -0.00154 0.01784 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.012919 0.001800 NO RMS Displacement 0.002187 0.001200 NO Predicted change in Energy=-1.412991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363370 -0.005470 0.345880 2 6 0 -0.621546 -0.701085 -1.001283 3 6 0 -0.625346 0.699733 -1.000164 4 1 0 -2.225919 -0.007838 1.434785 5 1 0 -0.360327 -1.414216 -1.760332 6 1 0 -0.359233 1.418843 -1.750923 7 1 0 -3.403559 -0.005238 -0.006303 8 8 0 -1.697337 1.161548 -0.206004 9 8 0 -1.695765 -1.168535 -0.211206 10 6 0 0.695457 -0.769866 1.435645 11 6 0 0.696296 0.771129 1.438471 12 1 0 -0.296308 -1.159505 1.741041 13 1 0 1.413303 -1.143305 2.195700 14 1 0 -0.297493 1.161097 1.737486 15 1 0 1.408727 1.141165 2.205201 16 6 0 2.024640 -0.701237 -0.695330 17 1 0 2.622073 -1.246257 -1.419063 18 6 0 1.088478 -1.352191 0.101551 19 1 0 0.929423 -2.426181 0.007651 20 6 0 2.027675 0.705066 -0.692027 21 1 0 2.626636 1.250276 -1.414651 22 6 0 1.097890 1.357492 0.109517 23 1 0 0.939333 2.431288 0.016523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309259 0.000000 3 C 2.308652 1.400823 0.000000 4 H 1.097548 2.998171 2.998578 0.000000 5 H 3.229996 1.073754 2.262050 3.958169 0.000000 6 H 3.231381 2.263816 1.073115 3.958367 2.833075 7 H 1.098191 3.035421 3.033680 1.861069 3.784586 8 O 1.452621 2.293293 1.411782 2.083039 3.292125 9 O 1.452158 1.413038 2.293181 2.082683 2.059986 10 C 3.335913 2.770892 3.136463 3.019126 3.426971 11 C 3.340422 3.139509 2.774666 3.024259 4.015535 12 H 2.747911 2.799333 3.328548 2.267934 3.511209 13 H 4.356577 3.815346 4.215023 3.887442 4.343886 14 H 2.750508 3.327700 2.795545 2.275272 4.344067 15 H 4.358964 4.218701 3.821869 3.889011 5.038351 16 C 4.563206 2.663815 3.012983 4.804731 2.707514 17 H 5.432239 3.315542 3.808947 5.760308 3.006557 18 C 3.713302 2.136438 2.891601 3.817070 2.359977 19 H 4.100820 2.529706 3.633777 4.223893 2.411077 20 C 4.567646 3.015174 2.670860 4.808807 3.366776 21 H 5.438431 3.811741 3.324196 5.766231 4.017581 22 C 3.727446 2.903114 2.152575 3.829904 3.647615 23 H 4.117538 3.644726 2.545615 4.240239 4.431053 6 7 8 9 10 6 H 0.000000 7 H 3.786770 0.000000 8 O 2.059976 2.076647 0.000000 9 O 3.294173 2.076489 2.330090 0.000000 10 C 4.007123 4.412006 3.485805 2.930699 0.000000 11 C 3.421389 4.415759 2.930223 3.493664 1.540998 12 H 4.341157 3.747072 3.337836 2.402047 1.108460 13 H 5.028152 5.417210 4.555942 3.931938 1.110154 14 H 3.498463 3.748170 2.395145 3.343613 2.192186 15 H 4.342086 5.418772 3.932170 4.561975 2.180141 16 C 3.360337 5.515842 4.190767 3.780761 2.512467 17 H 4.012614 6.312230 5.091792 4.484270 3.476802 18 C 3.634027 4.690875 3.764869 2.807767 1.507771 19 H 4.420116 4.963455 4.451665 2.919106 2.199383 20 C 2.707040 5.520240 3.784219 4.195900 2.911566 21 H 3.009469 6.318465 4.490595 5.097261 3.991818 22 C 2.363939 4.704624 2.819795 3.779971 2.538940 23 H 2.415613 4.979748 2.934926 4.467027 3.510095 11 12 13 14 15 11 C 0.000000 12 H 2.191839 0.000000 13 H 2.180035 1.769109 0.000000 14 H 1.108649 2.320605 2.906381 0.000000 15 H 1.110117 2.900978 2.284494 1.769278 0.000000 16 C 2.912982 3.395985 2.987844 3.844371 3.490971 17 H 3.992989 4.302409 3.812904 4.927781 4.506360 18 C 2.539615 2.154689 2.129461 3.303606 3.277915 19 H 3.510611 2.472150 2.582144 4.167279 4.217217 20 C 2.513156 3.846731 3.483231 3.393657 2.994530 21 H 3.477944 4.930419 4.498448 4.300517 3.820803 22 C 1.507056 3.307707 3.271946 2.153125 2.129627 23 H 2.199347 4.170679 4.213214 2.470797 2.583613 16 17 18 19 20 16 C 0.000000 17 H 1.085247 0.000000 18 C 1.391100 2.162268 0.000000 19 H 2.160814 2.508545 1.089758 0.000000 20 C 1.406310 2.165537 2.396698 3.391227 0.000000 21 H 2.165231 2.496541 3.381956 4.291831 1.085446 22 C 2.396875 3.382188 2.709710 3.788791 1.390191 23 H 3.390773 4.291486 3.787371 4.857487 2.160179 21 22 23 21 H 0.000000 22 C 2.161399 0.000000 23 H 2.507994 1.089416 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361192 0.008161 0.359361 2 6 0 -0.629139 -0.709613 -0.988775 3 6 0 -0.627534 0.691130 -1.003672 4 1 0 -2.218051 0.017699 1.447493 5 1 0 -0.374646 -1.432388 -1.740956 6 1 0 -0.362587 1.400567 -1.763986 7 1 0 -3.403201 0.008437 0.012603 8 8 0 -1.693566 1.166181 -0.209297 9 8 0 -1.700998 -1.163798 -0.187832 10 6 0 0.700331 -0.755694 1.441911 11 6 0 0.707123 0.785218 1.427091 12 1 0 -0.291315 -1.137933 1.756892 13 1 0 1.420702 -1.123228 2.202455 14 1 0 -0.283578 1.182463 1.726777 15 1 0 1.424979 1.161202 2.185826 16 6 0 2.018593 -0.716623 -0.696582 17 1 0 2.610125 -1.272211 -1.417119 18 6 0 1.084115 -1.354759 0.112549 19 1 0 0.920434 -2.429122 0.031777 20 6 0 2.027064 0.689604 -0.709394 21 1 0 2.624329 1.224173 -1.441311 22 6 0 1.104009 1.354780 0.089444 23 1 0 0.949106 2.428055 -0.015012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8997412 1.0978564 1.0232995 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 383.3636872461 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: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002069 -0.000019 0.000308 Ang= 0.24 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) = -0.543142570251E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009540 -0.000014127 -0.000007087 2 6 -0.000032032 -0.000067837 -0.000007093 3 6 -0.000007132 0.000104284 0.000077854 4 1 0.000002445 0.000032668 0.000006183 5 1 0.000005409 0.000002651 0.000015876 6 1 0.000041210 0.000001263 -0.000006464 7 1 0.000002392 -0.000004797 -0.000000717 8 8 -0.000053957 -0.000014427 0.000004789 9 8 0.000042718 0.000043989 0.000006333 10 6 0.000020161 0.000041170 0.000007717 11 6 -0.000017942 -0.000019759 -0.000005279 12 1 -0.000011303 -0.000031648 -0.000047497 13 1 -0.000005142 0.000001683 0.000006143 14 1 -0.000021109 -0.000015773 0.000038817 15 1 -0.000000186 0.000000839 -0.000003504 16 6 0.000017086 0.000001273 0.000022339 17 1 -0.000009436 0.000000215 -0.000011095 18 6 0.000017635 -0.000044500 0.000047619 19 1 -0.000006878 0.000012851 -0.000021329 20 6 0.000098484 -0.000010706 -0.000035467 21 1 0.000003142 -0.000000820 -0.000002923 22 6 -0.000094011 -0.000025976 -0.000085331 23 1 -0.000001093 0.000007484 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104284 RMS 0.000033158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078111 RMS 0.000016069 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06502 0.00119 0.00144 0.00262 0.00380 Eigenvalues --- 0.00639 0.01031 0.01051 0.01109 0.01154 Eigenvalues --- 0.01354 0.01708 0.01845 0.01934 0.02212 Eigenvalues --- 0.02405 0.02481 0.02644 0.02858 0.02922 Eigenvalues --- 0.03248 0.03376 0.03779 0.03886 0.04244 Eigenvalues --- 0.04334 0.04489 0.04859 0.05100 0.05624 Eigenvalues --- 0.07014 0.07447 0.09610 0.09935 0.10359 Eigenvalues --- 0.10573 0.11097 0.11396 0.12632 0.13956 Eigenvalues --- 0.16855 0.18773 0.20145 0.21467 0.23096 Eigenvalues --- 0.23494 0.24549 0.25448 0.26138 0.26347 Eigenvalues --- 0.26435 0.27057 0.27915 0.28039 0.28377 Eigenvalues --- 0.28533 0.31552 0.35895 0.37361 0.41473 Eigenvalues --- 0.54092 0.56569 0.65213 Eigenvectors required to have negative eigenvalues: R8 D20 D21 D28 D23 1 0.57518 0.22511 -0.21112 -0.17400 -0.15432 D90 D27 D108 D43 D42 1 0.15005 -0.14999 -0.14603 0.14503 0.14437 RFO step: Lambda0=3.563790573D-08 Lambda=-1.07301294D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076603 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07407 0.00000 0.00000 0.00001 0.00001 2.07408 R2 2.07528 0.00000 0.00000 -0.00001 -0.00001 2.07527 R3 2.74506 -0.00001 0.00000 -0.00013 -0.00013 2.74493 R4 2.74418 -0.00001 0.00000 0.00008 0.00008 2.74426 R5 2.64717 0.00008 0.00000 0.00017 0.00017 2.64734 R6 2.02910 -0.00001 0.00000 -0.00017 -0.00017 2.02893 R7 2.67025 -0.00003 0.00000 -0.00040 -0.00040 2.66985 R8 4.03728 0.00001 0.00000 0.00368 0.00368 4.04096 R9 2.02789 0.00002 0.00000 0.00018 0.00018 2.02807 R10 2.66788 0.00000 0.00000 0.00022 0.00022 2.66810 R11 4.28577 0.00001 0.00000 -0.00074 -0.00074 4.28503 R12 4.29964 -0.00002 0.00000 0.00116 0.00116 4.30080 R13 4.52617 -0.00004 0.00000 0.00114 0.00114 4.52731 R14 4.53921 -0.00002 0.00000 -0.00049 -0.00049 4.53872 R15 2.91206 -0.00001 0.00000 -0.00008 -0.00008 2.91199 R16 2.09469 0.00000 0.00000 0.00007 0.00007 2.09475 R17 2.09789 0.00000 0.00000 -0.00001 -0.00001 2.09788 R18 2.84927 -0.00001 0.00000 -0.00020 -0.00020 2.84907 R19 2.09504 0.00003 0.00000 0.00000 0.00000 2.09505 R20 2.09782 0.00000 0.00000 0.00001 0.00001 2.09783 R21 2.84792 0.00008 0.00000 0.00026 0.00026 2.84818 R22 2.05082 0.00000 0.00000 0.00006 0.00006 2.05088 R23 2.62880 0.00001 0.00000 -0.00013 -0.00013 2.62867 R24 2.65754 -0.00002 0.00000 -0.00004 -0.00004 2.65750 R25 2.05934 -0.00001 0.00000 -0.00010 -0.00010 2.05924 R26 2.05120 0.00000 0.00000 -0.00007 -0.00007 2.05113 R27 2.62708 0.00006 0.00000 0.00030 0.00030 2.62738 R28 2.05870 0.00001 0.00000 0.00010 0.00010 2.05879 A1 2.02282 0.00001 0.00000 0.00001 0.00001 2.02284 A2 1.89784 -0.00001 0.00000 0.00002 0.00002 1.89786 A3 1.89790 0.00000 0.00000 -0.00001 -0.00001 1.89789 A4 1.88839 0.00000 0.00000 0.00003 0.00003 1.88842 A5 1.88872 0.00000 0.00000 -0.00004 -0.00004 1.88868 A6 1.86180 0.00001 0.00000 -0.00002 -0.00002 1.86178 A7 2.29879 0.00002 0.00000 0.00040 0.00040 2.29918 A8 1.90530 -0.00001 0.00000 0.00014 0.00014 1.90544 A9 1.88233 0.00000 0.00000 0.00006 0.00006 1.88239 A10 1.93959 0.00000 0.00000 0.00047 0.00047 1.94006 A11 1.53857 -0.00002 0.00000 -0.00139 -0.00139 1.53719 A12 1.79163 0.00001 0.00000 -0.00042 -0.00043 1.79120 A13 2.30350 -0.00001 0.00000 -0.00068 -0.00068 2.30281 A14 1.90670 -0.00002 0.00000 -0.00021 -0.00021 1.90649 A15 1.94189 0.00002 0.00000 -0.00023 -0.00024 1.94166 A16 1.81483 0.00000 0.00000 0.00006 0.00006 1.81490 A17 1.81010 -0.00001 0.00000 0.00003 0.00003 1.81013 A18 1.07219 0.00000 0.00000 -0.00006 -0.00006 1.07213 A19 1.87451 0.00001 0.00000 0.00002 0.00002 1.87453 A20 1.53033 0.00001 0.00000 0.00009 0.00009 1.53042 A21 1.58340 -0.00003 0.00000 -0.00102 -0.00102 1.58237 A22 1.87448 0.00002 0.00000 0.00004 0.00004 1.87452 A23 1.52382 0.00001 0.00000 -0.00008 -0.00008 1.52374 A24 1.58107 -0.00001 0.00000 0.00005 0.00005 1.58112 A25 1.92996 -0.00001 0.00000 0.00010 0.00010 1.93006 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-0.00007 2.09731 A45 2.05787 0.00002 0.00000 0.00013 0.00013 2.05800 A46 1.70157 -0.00002 0.00000 -0.00100 -0.00100 1.70057 A47 1.67130 0.00001 0.00000 -0.00073 -0.00073 1.67057 A48 1.71030 0.00001 0.00000 0.00010 0.00010 1.71040 A49 2.09619 0.00001 0.00000 0.00034 0.00033 2.09652 A50 2.00295 0.00001 0.00000 0.00029 0.00029 2.00323 A51 2.10602 -0.00002 0.00000 0.00006 0.00006 2.10608 A52 2.09661 0.00001 0.00000 0.00019 0.00019 2.09680 A53 2.05920 -0.00003 0.00000 -0.00037 -0.00037 2.05883 A54 2.11435 0.00002 0.00000 0.00011 0.00011 2.11446 A55 2.09909 0.00000 0.00000 -0.00036 -0.00036 2.09873 A56 2.00423 0.00000 0.00000 -0.00024 -0.00024 2.00399 A57 2.10680 -0.00001 0.00000 -0.00018 -0.00018 2.10662 D1 2.59068 0.00000 0.00000 -0.00029 -0.00029 2.59039 D2 -2.58457 -0.00001 0.00000 -0.00033 -0.00033 -2.58490 D3 -1.56159 -0.00001 0.00000 -0.00022 -0.00022 -1.56181 D4 -0.45365 -0.00001 0.00000 -0.00027 -0.00027 -0.45392 D5 0.45928 0.00000 0.00000 -0.00024 -0.00024 0.45904 D6 1.56722 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-0.00055 -1.93071 D25 -0.03944 0.00001 0.00000 0.00043 0.00043 -0.03901 D26 -1.56423 0.00000 0.00000 0.00050 0.00050 -1.56373 D27 -2.70653 0.00000 0.00000 -0.00123 -0.00123 -2.70776 D28 2.05187 -0.00001 0.00000 -0.00116 -0.00116 2.05071 D29 1.95448 0.00001 0.00000 0.00035 0.00035 1.95483 D30 0.42969 0.00001 0.00000 0.00042 0.00042 0.43011 D31 1.10057 -0.00002 0.00000 -0.00083 -0.00083 1.09973 D32 -1.01907 -0.00003 0.00000 -0.00082 -0.00082 -1.01989 D33 3.13258 -0.00001 0.00000 -0.00074 -0.00074 3.13185 D34 -2.85171 -0.00001 0.00000 -0.00096 -0.00096 -2.85267 D35 1.31184 -0.00002 0.00000 -0.00095 -0.00095 1.31089 D36 -0.81970 0.00000 0.00000 -0.00086 -0.00086 -0.82056 D37 -0.91005 -0.00001 0.00000 -0.00082 -0.00082 -0.91087 D38 -3.02969 -0.00002 0.00000 -0.00081 -0.00081 -3.03050 D39 1.12196 0.00000 0.00000 -0.00072 -0.00072 1.12124 D40 0.03287 0.00002 0.00000 0.00108 0.00108 0.03395 D41 1.56520 0.00001 0.00000 0.00085 0.00085 1.56606 D42 2.71453 0.00001 0.00000 -0.00092 -0.00092 2.71361 D43 -2.03632 0.00000 0.00000 -0.00114 -0.00114 -2.03747 D44 -0.32393 0.00000 0.00000 0.00015 0.00015 -0.32378 D45 1.20108 -0.00001 0.00000 0.00064 0.00064 1.20172 D46 -2.03776 0.00001 0.00000 0.00016 0.00016 -2.03761 D47 -0.51275 0.00000 0.00000 0.00064 0.00064 -0.51211 D48 0.32107 0.00001 0.00000 0.00015 0.00015 0.32122 D49 -1.21609 0.00000 0.00000 0.00063 0.00063 -1.21546 D50 2.04278 0.00001 0.00000 0.00020 0.00020 2.04298 D51 0.50562 0.00000 0.00000 0.00067 0.00067 0.50630 D52 -0.23397 -0.00001 0.00000 -0.00012 -0.00012 -0.23408 D53 1.82928 -0.00001 0.00000 -0.00046 -0.00046 1.82881 D54 -2.10823 -0.00001 0.00000 -0.00017 -0.00017 -2.10840 D55 -0.04498 -0.00002 0.00000 -0.00052 -0.00052 -0.04550 D56 0.23588 0.00000 0.00000 -0.00012 -0.00012 0.23576 D57 -1.83562 -0.00001 0.00000 -0.00044 -0.00044 -1.83606 D58 2.11022 0.00002 0.00000 -0.00008 -0.00008 2.11014 D59 0.03872 0.00000 0.00000 -0.00040 -0.00040 0.03832 D60 -0.00789 0.00002 0.00000 0.00223 0.00223 -0.00565 D61 2.02037 0.00000 0.00000 0.00207 0.00207 2.02243 D62 -2.16325 0.00000 0.00000 0.00176 0.00176 -2.16149 D63 -2.03579 0.00002 0.00000 0.00221 0.00221 -2.03358 D64 -0.00753 0.00000 0.00000 0.00204 0.00204 -0.00549 D65 2.09204 0.00000 0.00000 0.00173 0.00173 2.09377 D66 2.14928 0.00002 0.00000 0.00194 0.00194 2.15121 D67 -2.10566 0.00000 0.00000 0.00177 0.00177 -2.10388 D68 -0.00609 0.00000 0.00000 0.00146 0.00146 -0.00463 D69 0.47190 -0.00002 0.00000 -0.00151 -0.00151 0.47040 D70 1.45930 -0.00002 0.00000 -0.00102 -0.00102 1.45828 D71 2.54057 -0.00001 0.00000 -0.00141 -0.00141 2.53916 D72 -2.75522 -0.00001 0.00000 -0.00092 -0.00092 -2.75614 D73 -1.71378 -0.00002 0.00000 -0.00132 -0.00132 -1.71510 D74 -0.72639 -0.00002 0.00000 -0.00083 -0.00083 -0.72722 D75 -1.17312 0.00001 0.00000 0.00044 0.00044 -1.17269 D76 0.59212 0.00001 0.00000 -0.00096 -0.00096 0.59116 D77 -2.96072 0.00001 0.00000 0.00075 0.00075 -2.95997 D78 0.99007 0.00001 0.00000 0.00033 0.00033 0.99041 D79 2.75532 0.00001 0.00000 -0.00106 -0.00106 2.75425 D80 -0.79752 0.00001 0.00000 0.00065 0.00065 -0.79688 D81 2.99537 0.00000 0.00000 0.00025 0.00025 2.99562 D82 -1.52257 0.00000 0.00000 -0.00115 -0.00115 -1.52372 D83 1.20777 0.00000 0.00000 0.00057 0.00057 1.20833 D84 -0.45642 -0.00002 0.00000 -0.00156 -0.00156 -0.45798 D85 -1.44828 -0.00002 0.00000 -0.00096 -0.00096 -1.44924 D86 -2.52549 -0.00001 0.00000 -0.00148 -0.00148 -2.52697 D87 2.76584 -0.00001 0.00000 -0.00088 -0.00088 2.76496 D88 1.72827 -0.00002 0.00000 -0.00141 -0.00141 1.72686 D89 0.73641 -0.00003 0.00000 -0.00081 -0.00081 0.73560 D90 -0.58132 -0.00002 0.00000 -0.00179 -0.00179 -0.58311 D91 2.95873 0.00000 0.00000 0.00028 0.00028 2.95901 D92 -2.74370 -0.00003 0.00000 -0.00198 -0.00198 -2.74568 D93 0.79635 -0.00001 0.00000 0.00009 0.00009 0.79644 D94 1.53429 -0.00002 0.00000 -0.00197 -0.00197 1.53231 D95 -1.20885 0.00000 0.00000 0.00009 0.00009 -1.20876 D96 -1.80493 -0.00001 0.00000 -0.00078 -0.00078 -1.80570 D97 2.69593 0.00001 0.00000 0.00077 0.00077 2.69671 D98 -0.00998 0.00000 0.00000 -0.00110 -0.00110 -0.01109 D99 1.16290 -0.00003 0.00000 -0.00095 -0.00095 1.16195 D100 -0.61943 -0.00001 0.00000 0.00060 0.00060 -0.61883 D101 2.95784 -0.00002 0.00000 -0.00127 -0.00127 2.95657 D102 0.00166 -0.00001 0.00000 -0.00072 -0.00072 0.00094 D103 2.97249 -0.00003 0.00000 -0.00109 -0.00109 2.97140 D104 -2.96795 0.00000 0.00000 -0.00055 -0.00055 -2.96850 D105 0.00288 -0.00001 0.00000 -0.00092 -0.00092 0.00196 D106 0.61239 0.00002 0.00000 0.00145 0.00145 0.61384 D107 -2.95117 0.00000 0.00000 -0.00076 -0.00076 -2.95192 D108 -2.70179 0.00001 0.00000 0.00108 0.00108 -2.70070 D109 0.01784 -0.00001 0.00000 -0.00112 -0.00112 0.01672 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002996 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-5.186836D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363659 -0.005532 0.345937 2 6 0 -0.621662 -0.699879 -1.001482 3 6 0 -0.625379 0.701028 -0.999158 4 1 0 -2.226070 -0.008436 1.434829 5 1 0 -0.359054 -1.412631 -1.760283 6 1 0 -0.360152 1.420284 -1.750225 7 1 0 -3.403882 -0.005583 -0.006129 8 8 0 -1.698192 1.161984 -0.205400 9 8 0 -1.695625 -1.168059 -0.211873 10 6 0 0.695486 -0.770025 1.435804 11 6 0 0.696232 0.770930 1.437984 12 1 0 -0.296566 -1.159705 1.740341 13 1 0 1.412569 -1.143174 2.196714 14 1 0 -0.297245 1.160900 1.738039 15 1 0 1.409436 1.141349 2.203822 16 6 0 2.025270 -0.701789 -0.694912 17 1 0 2.622742 -1.246939 -1.418560 18 6 0 1.089507 -1.352757 0.102306 19 1 0 0.930032 -2.426606 0.008130 20 6 0 2.027833 0.704495 -0.692356 21 1 0 2.626859 1.249684 -1.414889 22 6 0 1.096877 1.356663 0.108314 23 1 0 0.938372 2.430510 0.015214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309158 0.000000 3 C 2.308707 1.400914 0.000000 4 H 1.097554 2.997971 2.998306 0.000000 5 H 3.230252 1.073665 2.262254 3.958061 0.000000 6 H 3.231236 2.263646 1.073208 3.958214 2.832933 7 H 1.098187 3.035379 3.034055 1.861077 3.785210 8 O 1.452554 2.293295 1.411900 2.083000 3.292354 9 O 1.452202 1.412825 2.293193 2.082720 2.060051 10 C 3.336260 2.771311 3.136515 3.019190 3.426364 11 C 3.340419 3.138650 2.773302 3.024446 4.013787 12 H 2.747608 2.799057 3.327957 2.267541 3.510305 13 H 4.356547 3.816158 4.215200 3.886874 4.343856 14 H 2.751105 3.327569 2.794888 2.275884 4.343401 15 H 4.359280 4.217754 3.820135 3.889763 5.036318 16 C 4.564082 2.664627 3.014366 4.805250 2.706532 17 H 5.433115 3.316532 3.810612 5.760789 3.005884 18 C 3.714663 2.138386 2.893456 3.817835 2.360329 19 H 4.101721 2.531532 3.635385 4.224215 2.411882 20 C 4.568085 3.014573 2.670894 4.809249 3.364509 21 H 5.438874 3.811114 3.324291 5.766687 4.015333 22 C 3.726574 2.900756 2.150004 3.829506 3.644225 23 H 4.116684 3.642350 2.542710 4.239983 4.427803 6 7 8 9 10 6 H 0.000000 7 H 3.786722 0.000000 8 O 2.059989 2.076608 0.000000 9 O 3.293864 2.076493 2.330054 0.000000 10 C 4.007819 4.412297 3.486533 2.930987 0.000000 11 C 3.420861 4.415810 2.930342 3.493235 1.540957 12 H 4.341018 3.746674 3.337769 2.401785 1.108495 13 H 5.029134 5.417087 4.556396 3.932274 1.110149 14 H 3.498460 3.748866 2.395748 3.343901 2.192107 15 H 4.340937 5.419167 3.932191 4.561837 2.180121 16 C 3.362606 5.516776 4.192546 3.780978 2.512555 17 H 4.015188 6.313171 5.093637 4.484485 3.476946 18 C 3.636363 4.692247 3.766945 2.808875 1.507663 19 H 4.422098 4.964310 4.453217 2.920003 2.199437 20 C 2.708120 5.520748 3.785458 4.195410 2.911774 21 H 3.010613 6.319030 4.491840 5.096725 3.991977 22 C 2.362446 4.703791 2.819349 3.778202 2.538927 23 H 2.413192 4.978973 2.934161 4.465335 3.510057 11 12 13 14 15 11 C 0.000000 12 H 2.191899 0.000000 13 H 2.180047 1.769094 0.000000 14 H 1.108650 2.320606 2.905616 0.000000 15 H 1.110125 2.901742 2.284536 1.769207 0.000000 16 C 2.912815 3.395743 2.988599 3.844859 3.489853 17 H 3.992879 4.302165 3.813855 4.928299 4.505295 18 C 2.539439 2.154443 2.129516 3.304115 3.277086 19 H 3.510468 2.471869 2.582623 4.167612 4.216775 20 C 2.513151 3.846569 3.484129 3.394277 2.993511 21 H 3.477846 4.930218 4.499328 4.301073 3.819546 22 C 1.507191 3.307160 3.272654 2.153579 2.129603 23 H 2.199344 4.170226 4.213671 2.471191 2.583378 16 17 18 19 20 16 C 0.000000 17 H 1.085277 0.000000 18 C 1.391032 2.162184 0.000000 19 H 2.160742 2.508450 1.089703 0.000000 20 C 1.406288 2.165498 2.396712 3.391112 0.000000 21 H 2.165300 2.496629 3.382016 4.291773 1.085411 22 C 2.396729 3.382063 2.709437 3.788271 1.390351 23 H 3.390712 4.291438 3.787286 4.857128 2.160258 21 22 23 21 H 0.000000 22 C 2.161582 0.000000 23 H 2.508094 1.089467 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361481 0.005443 0.359193 2 6 0 -0.628553 -0.706901 -0.990524 3 6 0 -0.627962 0.693972 -1.001310 4 1 0 -2.218320 0.012298 1.447348 5 1 0 -0.372027 -1.427535 -1.743942 6 1 0 -0.364386 1.405340 -1.760427 7 1 0 -3.403491 0.005339 0.012451 8 8 0 -1.695273 1.165673 -0.206447 9 8 0 -1.699885 -1.164326 -0.191097 10 6 0 0.700854 -0.758344 1.440565 11 6 0 0.706336 0.782555 1.428300 12 1 0 -0.290815 -1.142066 1.753794 13 1 0 1.420681 -1.126589 2.201272 14 1 0 -0.284389 1.178407 1.729748 15 1 0 1.424590 1.157899 2.186987 16 6 0 2.019897 -0.714186 -0.697450 17 1 0 2.611976 -1.267941 -1.418994 18 6 0 1.086242 -1.354750 0.110594 19 1 0 0.922994 -2.428931 0.027300 20 6 0 2.026786 0.692045 -0.708086 21 1 0 2.623768 1.228583 -1.438742 22 6 0 1.101952 1.354572 0.091173 23 1 0 0.946265 2.427989 -0.011176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000789 1.0977045 1.0231164 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 383.3609925943 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: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001068 0.000044 -0.000367 Ang= -0.13 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) = -0.543210970238E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007339 -0.000004003 -0.000000277 2 6 0.000016623 -0.000093458 0.000023522 3 6 0.000145691 0.000076548 0.000035615 4 1 0.000000679 0.000023712 0.000006309 5 1 -0.000012851 -0.000004055 0.000000411 6 1 0.000002406 -0.000001912 -0.000022185 7 1 0.000001574 -0.000003303 -0.000001816 8 8 -0.000023577 0.000004020 0.000028692 9 8 0.000014920 0.000014769 0.000011815 10 6 0.000009835 0.000006087 0.000021119 11 6 0.000016934 -0.000004437 0.000014895 12 1 -0.000007917 -0.000019967 -0.000035197 13 1 -0.000000903 0.000002551 0.000003491 14 1 -0.000006685 -0.000005329 0.000003217 15 1 0.000000557 -0.000003268 0.000001395 16 6 0.000026615 0.000065155 -0.000016011 17 1 0.000003260 -0.000000081 0.000001035 18 6 -0.000063574 -0.000019965 -0.000007391 19 1 -0.000000464 0.000004351 -0.000007269 20 6 0.000059949 -0.000091661 -0.000060054 21 1 0.000004314 -0.000000019 0.000004103 22 6 -0.000211534 0.000041248 -0.000012581 23 1 0.000016809 0.000013018 0.000007163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211534 RMS 0.000041130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115367 RMS 0.000019993 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06541 -0.00034 0.00141 0.00248 0.00304 Eigenvalues --- 0.00676 0.01041 0.01092 0.01103 0.01183 Eigenvalues --- 0.01351 0.01711 0.01860 0.01930 0.02210 Eigenvalues --- 0.02392 0.02508 0.02643 0.02857 0.02925 Eigenvalues --- 0.03256 0.03379 0.03779 0.03888 0.04240 Eigenvalues --- 0.04340 0.04489 0.04861 0.05094 0.05639 Eigenvalues --- 0.07002 0.07449 0.09592 0.09936 0.10357 Eigenvalues --- 0.10571 0.11117 0.11359 0.12626 0.13969 Eigenvalues --- 0.16856 0.18763 0.20145 0.21470 0.23094 Eigenvalues --- 0.23503 0.24545 0.25449 0.26138 0.26346 Eigenvalues --- 0.26435 0.27060 0.27915 0.28039 0.28380 Eigenvalues --- 0.28532 0.31544 0.35906 0.37362 0.41467 Eigenvalues --- 0.54088 0.56555 0.65200 Eigenvectors required to have negative eigenvalues: R8 D21 D20 D23 D90 1 0.51327 -0.23771 0.19574 -0.18836 0.17563 D92 D42 D108 D43 D106 1 0.16649 0.16321 -0.16122 0.15988 -0.15829 RFO step: Lambda0=3.910148964D-07 Lambda=-3.49559457D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.03599163 RMS(Int)= 0.00244366 Iteration 2 RMS(Cart)= 0.00170751 RMS(Int)= 0.00087661 Iteration 3 RMS(Cart)= 0.00000705 RMS(Int)= 0.00087657 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07408 0.00001 0.00000 0.00019 0.00003 2.07411 R2 2.07527 0.00000 0.00000 0.00020 0.00020 2.07547 R3 2.74493 0.00002 0.00000 -0.00665 -0.00721 2.73772 R4 2.74426 0.00000 0.00000 0.00738 0.00680 2.75106 R5 2.64734 0.00006 0.00000 -0.00280 -0.00259 2.64475 R6 2.02893 0.00000 0.00000 -0.00751 -0.00751 2.02142 R7 2.66985 -0.00001 0.00000 -0.01650 -0.01655 2.65330 R8 4.04096 -0.00010 0.00000 0.20488 0.20409 4.24505 R9 2.02807 0.00001 0.00000 0.00722 0.00722 2.03529 R10 2.66810 0.00006 0.00000 0.01980 0.01936 2.68747 R11 4.28503 0.00001 0.00000 -0.02397 -0.02351 4.26152 R12 4.30080 -0.00003 0.00000 -0.02452 -0.02456 4.27623 R13 4.52731 -0.00005 0.00000 0.07622 0.07656 4.60387 R14 4.53872 -0.00001 0.00000 -0.09810 -0.09804 4.44067 R15 2.91199 0.00000 0.00000 -0.00019 -0.00105 2.91094 R16 2.09475 0.00000 0.00000 0.00222 0.00258 2.09733 R17 2.09788 0.00000 0.00000 -0.00049 -0.00049 2.09739 R18 2.84907 0.00000 0.00000 -0.00703 -0.00683 2.84224 R19 2.09505 -0.00004 0.00000 -0.00422 -0.00382 2.09123 R20 2.09783 0.00000 0.00000 0.00065 0.00065 2.09848 R21 2.84818 0.00001 0.00000 0.00674 0.00642 2.85460 R22 2.05088 0.00000 0.00000 0.00234 0.00234 2.05322 R23 2.62867 0.00003 0.00000 -0.01174 -0.01134 2.61733 R24 2.65750 -0.00003 0.00000 0.00017 0.00117 2.65867 R25 2.05924 0.00000 0.00000 -0.00427 -0.00427 2.05497 R26 2.05113 0.00000 0.00000 -0.00215 -0.00215 2.04898 R27 2.62738 0.00012 0.00000 0.01153 0.01207 2.63945 R28 2.05879 0.00001 0.00000 0.00339 0.00339 2.06218 A1 2.02284 0.00000 0.00000 -0.00116 -0.00123 2.02160 A2 1.89786 0.00000 0.00000 0.00326 0.00336 1.90122 A3 1.89789 0.00001 0.00000 -0.00167 -0.00160 1.89629 A4 1.88842 0.00001 0.00000 0.00291 0.00301 1.89143 A5 1.88868 -0.00001 0.00000 -0.00343 -0.00325 1.88543 A6 1.86178 0.00000 0.00000 0.00018 -0.00025 1.86153 A7 2.29918 0.00000 0.00000 0.03666 0.03160 2.33079 A8 1.90544 0.00002 0.00000 0.01370 0.01321 1.91865 A9 1.88239 -0.00003 0.00000 -0.04165 -0.04162 1.84078 A10 1.94006 -0.00001 0.00000 0.01888 0.01568 1.95574 A11 1.53719 0.00001 0.00000 -0.06651 -0.06453 1.47266 A12 1.79120 0.00001 0.00000 -0.00870 -0.00953 1.78168 A13 2.30281 -0.00001 0.00000 -0.03241 -0.03559 2.26722 A14 1.90649 -0.00004 0.00000 -0.01260 -0.01313 1.89336 A15 1.94166 0.00003 0.00000 -0.01847 -0.02249 1.91917 A16 1.81490 -0.00001 0.00000 -0.02213 -0.02221 1.79269 A17 1.81013 -0.00001 0.00000 0.02568 0.02585 1.83598 A18 1.07213 0.00001 0.00000 0.00843 0.00853 1.08067 A19 1.87453 0.00001 0.00000 0.00131 0.00174 1.87627 A20 1.53042 0.00000 0.00000 -0.01723 -0.01731 1.51311 A21 1.58237 0.00000 0.00000 0.01361 0.01306 1.59544 A22 1.87452 0.00001 0.00000 -0.00191 -0.00175 1.87277 A23 1.52374 0.00000 0.00000 0.00876 0.00878 1.53252 A24 1.58112 0.00000 0.00000 0.01681 0.01640 1.59753 A25 1.93006 -0.00002 0.00000 0.00040 -0.00111 1.92894 A26 1.91223 0.00000 0.00000 -0.00068 -0.00001 1.91223 A27 1.96886 0.00002 0.00000 0.00152 0.00082 1.96968 A28 1.84587 0.00002 0.00000 -0.00142 -0.00126 1.84461 A29 1.91879 -0.00001 0.00000 -0.00737 -0.00566 1.91312 A30 1.88337 -0.00001 0.00000 0.00759 0.00731 1.89068 A31 1.93018 0.00004 0.00000 0.00359 0.00227 1.93245 A32 1.91236 -0.00001 0.00000 -0.00204 -0.00134 1.91102 A33 1.96872 0.00000 0.00000 0.00245 0.00116 1.96988 A34 1.84588 -0.00001 0.00000 0.00385 0.00381 1.84969 A35 1.91801 -0.00005 0.00000 -0.00055 0.00140 1.91941 A36 1.88406 0.00004 0.00000 -0.00751 -0.00742 1.87663 A37 0.92302 0.00001 0.00000 0.01582 0.01573 0.93875 A38 2.14843 -0.00002 0.00000 0.01093 0.00873 2.15715 A39 1.87469 -0.00002 0.00000 0.05647 0.05642 1.93110 A40 0.92300 0.00001 0.00000 -0.00730 -0.00768 0.91532 A41 2.14442 -0.00002 0.00000 -0.02230 -0.02431 2.12011 A42 1.88034 -0.00003 0.00000 -0.06669 -0.06664 1.81370 A43 2.11463 0.00001 0.00000 -0.00176 -0.00176 2.11286 A44 2.09731 0.00000 0.00000 -0.00512 -0.00514 2.09217 A45 2.05800 -0.00001 0.00000 0.00839 0.00837 2.06637 A46 1.70057 0.00001 0.00000 -0.04834 -0.04803 1.65254 A47 1.67057 -0.00004 0.00000 -0.03964 -0.03903 1.63154 A48 1.71040 0.00002 0.00000 0.00204 0.00214 1.71254 A49 2.09652 0.00001 0.00000 0.02081 0.01791 2.11443 A50 2.00323 -0.00001 0.00000 0.00541 0.00458 2.00781 A51 2.10608 0.00001 0.00000 0.00968 0.00906 2.11515 A52 2.09680 -0.00001 0.00000 0.00290 0.00283 2.09963 A53 2.05883 0.00002 0.00000 -0.00434 -0.00421 2.05462 A54 2.11446 -0.00001 0.00000 0.00049 0.00041 2.11487 A55 2.09873 -0.00003 0.00000 -0.02441 -0.02668 2.07204 A56 2.00399 0.00002 0.00000 -0.00410 -0.00495 1.99904 A57 2.10662 0.00001 0.00000 -0.00398 -0.00477 2.10184 D1 2.59039 0.00000 0.00000 -0.01450 -0.01406 2.57633 D2 -2.58490 0.00000 0.00000 -0.00499 -0.00540 -2.59030 D3 -1.56181 0.00000 0.00000 -0.00892 -0.00832 -1.57014 D4 -0.45392 0.00001 0.00000 0.00059 0.00034 -0.45358 D5 0.45904 0.00000 0.00000 -0.00785 -0.00767 0.45137 D6 1.56694 0.00001 0.00000 0.00166 0.00099 1.56792 D7 1.98726 -0.00001 0.00000 -0.00417 -0.00444 1.98282 D8 0.41699 0.00000 0.00000 -0.01298 -0.01263 0.40436 D9 -2.08529 0.00000 0.00000 -0.00151 -0.00172 -2.08701 D10 2.62762 0.00000 0.00000 -0.01033 -0.00991 2.61771 D11 -0.05677 -0.00001 0.00000 -0.00396 -0.00415 -0.06091 D12 -1.62705 -0.00001 0.00000 -0.01278 -0.01233 -1.63937 D13 -1.98535 0.00000 0.00000 -0.02280 -0.02249 -2.00784 D14 -0.41848 -0.00001 0.00000 -0.00233 -0.00248 -0.42096 D15 2.08700 0.00000 0.00000 -0.01795 -0.01774 2.06926 D16 -2.62931 -0.00001 0.00000 0.00252 0.00227 -2.62704 D17 0.05866 0.00000 0.00000 -0.01974 -0.01950 0.03915 D18 1.62553 -0.00001 0.00000 0.00074 0.00051 1.62603 D19 -0.00979 0.00002 0.00000 0.23637 0.23718 0.22739 D20 2.53931 -0.00001 0.00000 0.10216 0.10495 2.64426 D21 -2.54591 0.00000 0.00000 0.09449 0.09254 -2.45337 D22 0.00318 -0.00003 0.00000 -0.03972 -0.03968 -0.03650 D23 1.80338 0.00000 0.00000 0.11865 0.11789 1.92127 D24 -1.93071 -0.00003 0.00000 -0.01556 -0.01434 -1.94505 D25 -0.03901 0.00002 0.00000 0.03660 0.03669 -0.00232 D26 -1.56373 0.00002 0.00000 0.02215 0.02238 -1.54135 D27 -2.70776 0.00001 0.00000 -0.08125 -0.08095 -2.78871 D28 2.05071 0.00001 0.00000 -0.09570 -0.09526 1.95545 D29 1.95483 -0.00001 0.00000 -0.00925 -0.00977 1.94506 D30 0.43011 -0.00001 0.00000 -0.02370 -0.02407 0.40604 D31 1.09973 0.00001 0.00000 0.02846 0.02829 1.12803 D32 -1.01989 0.00001 0.00000 0.02509 0.02450 -0.99539 D33 3.13185 0.00001 0.00000 0.02376 0.02330 -3.12804 D34 -2.85267 0.00001 0.00000 0.02989 0.03121 -2.82146 D35 1.31089 0.00001 0.00000 0.02652 0.02741 1.33830 D36 -0.82056 0.00001 0.00000 0.02520 0.02621 -0.79434 D37 -0.91087 0.00000 0.00000 0.03370 0.03362 -0.87725 D38 -3.03050 0.00000 0.00000 0.03033 0.02982 -3.00067 D39 1.12124 0.00000 0.00000 0.02900 0.02862 1.14987 D40 0.03395 0.00002 0.00000 0.02670 0.02655 0.06050 D41 1.56606 0.00002 0.00000 0.01291 0.01251 1.57857 D42 2.71361 0.00000 0.00000 -0.08347 -0.08321 2.63039 D43 -2.03747 0.00000 0.00000 -0.09727 -0.09726 -2.13472 D44 -0.32378 0.00000 0.00000 0.00100 0.00085 -0.32293 D45 1.20172 -0.00001 0.00000 0.08399 0.08434 1.28605 D46 -2.03761 0.00000 0.00000 -0.04141 -0.04133 -2.07894 D47 -0.51211 -0.00001 0.00000 0.04158 0.04215 -0.46996 D48 0.32122 0.00000 0.00000 -0.00534 -0.00507 0.31615 D49 -1.21546 0.00002 0.00000 0.07708 0.07601 -1.13945 D50 2.04298 -0.00001 0.00000 -0.04260 -0.04221 2.00077 D51 0.50630 0.00001 0.00000 0.03982 0.03886 0.54516 D52 -0.23408 0.00000 0.00000 0.00456 0.00438 -0.22971 D53 1.82881 0.00000 0.00000 0.02271 0.02204 1.85086 D54 -2.10840 -0.00001 0.00000 0.00377 0.00329 -2.10511 D55 -0.04550 -0.00001 0.00000 0.02192 0.02096 -0.02454 D56 0.23576 0.00000 0.00000 -0.00012 -0.00002 0.23574 D57 -1.83606 0.00001 0.00000 0.02608 0.02639 -1.80967 D58 2.11014 0.00001 0.00000 -0.00283 -0.00236 2.10778 D59 0.03832 0.00002 0.00000 0.02336 0.02405 0.06237 D60 -0.00565 0.00001 0.00000 0.12215 0.12235 0.11670 D61 2.02243 0.00001 0.00000 0.12771 0.12751 2.14995 D62 -2.16149 0.00005 0.00000 0.11838 0.11795 -2.04354 D63 -2.03358 0.00000 0.00000 0.12406 0.12454 -1.90904 D64 -0.00549 0.00000 0.00000 0.12962 0.12970 0.12421 D65 2.09377 0.00004 0.00000 0.12029 0.12014 2.21390 D66 2.15121 0.00000 0.00000 0.11392 0.11472 2.26593 D67 -2.10388 0.00000 0.00000 0.11948 0.11988 -1.98401 D68 -0.00463 0.00004 0.00000 0.11015 0.11031 0.10569 D69 0.47040 0.00000 0.00000 -0.09662 -0.09679 0.37361 D70 1.45828 0.00000 0.00000 -0.04590 -0.04635 1.41193 D71 2.53916 0.00000 0.00000 -0.09806 -0.09811 2.44105 D72 -2.75614 0.00000 0.00000 -0.04734 -0.04767 -2.80381 D73 -1.71510 0.00000 0.00000 -0.09357 -0.09302 -1.80812 D74 -0.72722 -0.00001 0.00000 -0.04285 -0.04258 -0.76980 D75 -1.17269 0.00003 0.00000 -0.02457 -0.02393 -1.19661 D76 0.59116 -0.00001 0.00000 -0.09610 -0.09600 0.49516 D77 -2.95997 0.00001 0.00000 -0.00390 -0.00341 -2.96338 D78 0.99041 0.00002 0.00000 -0.02849 -0.02902 0.96139 D79 2.75425 -0.00002 0.00000 -0.10003 -0.10109 2.65316 D80 -0.79688 -0.00001 0.00000 -0.00783 -0.00850 -0.80538 D81 2.99562 0.00002 0.00000 -0.02988 -0.02950 2.96612 D82 -1.52372 -0.00001 0.00000 -0.10141 -0.10157 -1.62529 D83 1.20833 0.00000 0.00000 -0.00921 -0.00898 1.19935 D84 -0.45798 -0.00002 0.00000 -0.09304 -0.09239 -0.55037 D85 -1.44924 -0.00002 0.00000 -0.04771 -0.04754 -1.49678 D86 -2.52697 -0.00001 0.00000 -0.09474 -0.09422 -2.62119 D87 2.76496 -0.00002 0.00000 -0.04941 -0.04937 2.71558 D88 1.72686 -0.00003 0.00000 -0.08776 -0.08828 1.63858 D89 0.73560 -0.00003 0.00000 -0.04243 -0.04343 0.69217 D90 -0.58311 -0.00002 0.00000 -0.08822 -0.08824 -0.67135 D91 2.95901 0.00000 0.00000 -0.00383 -0.00430 2.95471 D92 -2.74568 -0.00003 0.00000 -0.09424 -0.09309 -2.83877 D93 0.79644 0.00000 0.00000 -0.00985 -0.00915 0.78729 D94 1.53231 -0.00001 0.00000 -0.09439 -0.09427 1.43805 D95 -1.20876 0.00001 0.00000 -0.01000 -0.01032 -1.21908 D96 -1.80570 -0.00001 0.00000 -0.03518 -0.03546 -1.84116 D97 2.69671 0.00000 0.00000 0.04142 0.04179 2.73850 D98 -0.01109 -0.00001 0.00000 -0.05547 -0.05562 -0.06670 D99 1.16195 -0.00002 0.00000 -0.02583 -0.02606 1.13589 D100 -0.61883 -0.00001 0.00000 0.05077 0.05119 -0.56764 D101 2.95657 -0.00002 0.00000 -0.04613 -0.04622 2.91034 D102 0.00094 -0.00001 0.00000 -0.01251 -0.01253 -0.01158 D103 2.97140 0.00000 0.00000 -0.01864 -0.01867 2.95273 D104 -2.96850 0.00000 0.00000 -0.02209 -0.02213 -2.99063 D105 0.00196 0.00001 0.00000 -0.02822 -0.02828 -0.02632 D106 0.61384 0.00000 0.00000 0.04284 0.04264 0.65649 D107 -2.95192 -0.00002 0.00000 -0.04695 -0.04682 -2.99875 D108 -2.70070 0.00001 0.00000 0.03688 0.03669 -2.66402 D109 0.01672 -0.00001 0.00000 -0.05292 -0.05278 -0.03606 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.160637 0.001800 NO RMS Displacement 0.036151 0.001200 NO Predicted change in Energy=-1.184068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348788 0.036487 0.347605 2 6 0 -0.645744 -0.689698 -1.023116 3 6 0 -0.591147 0.708610 -1.001305 4 1 0 -2.209927 0.025158 1.436298 5 1 0 -0.340473 -1.428103 -1.734318 6 1 0 -0.385359 1.404493 -1.797162 7 1 0 -3.389869 0.053076 -0.001851 8 8 0 -1.664401 1.189260 -0.201553 9 8 0 -1.702962 -1.140045 -0.216342 10 6 0 0.691330 -0.793235 1.438935 11 6 0 0.695039 0.747164 1.439950 12 1 0 -0.319913 -1.180014 1.683032 13 1 0 1.357947 -1.167002 2.243780 14 1 0 -0.274881 1.140812 1.799013 15 1 0 1.458765 1.115413 2.157063 16 6 0 2.042427 -0.696388 -0.682536 17 1 0 2.657368 -1.224551 -1.406008 18 6 0 1.153605 -1.377648 0.132444 19 1 0 1.002327 -2.449492 0.028526 20 6 0 1.991774 0.709507 -0.699564 21 1 0 2.572098 1.269074 -1.424656 22 6 0 1.021146 1.334251 0.086856 23 1 0 0.853366 2.409581 0.007073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.303602 0.000000 3 C 2.315299 1.399544 0.000000 4 H 1.097571 3.001067 3.004907 0.000000 5 H 3.242338 1.069692 2.272815 3.957225 0.000000 6 H 3.213491 2.247796 1.077028 3.960666 2.833648 7 H 1.098292 3.020748 3.043268 1.860461 3.807118 8 O 1.448740 2.289784 1.422146 2.082136 3.309493 9 O 1.455801 1.404067 2.295609 2.084690 2.060001 10 C 3.334930 2.803601 3.139277 3.014476 3.396647 11 C 3.311067 3.151026 2.759618 2.993348 3.984978 12 H 2.716537 2.769442 3.293348 2.255099 3.426405 13 H 4.334023 3.862021 4.224627 3.847467 4.333367 14 H 2.761740 3.384186 2.851071 2.262885 4.368988 15 H 4.351514 4.219114 3.787205 3.894542 4.984935 16 C 4.569580 2.709668 3.001890 4.805476 2.705525 17 H 5.452245 3.367970 3.801808 5.773304 3.022627 18 C 3.783231 2.246386 2.946528 3.870562 2.391573 19 H 4.184720 2.630392 3.684199 4.292353 2.440075 20 C 4.515529 3.003159 2.600487 4.762828 3.328584 21 H 5.373575 3.788474 3.240288 5.709654 3.981674 22 C 3.620585 2.847267 2.043284 3.738255 3.577888 23 H 4.000166 3.593627 2.448826 4.136656 4.380128 6 7 8 9 10 6 H 0.000000 7 H 3.751873 0.000000 8 O 2.056269 2.075582 0.000000 9 O 3.272574 2.077306 2.329671 0.000000 10 C 4.057289 4.410022 3.488690 2.931357 0.000000 11 C 3.475376 4.387143 2.908082 3.472070 1.540404 12 H 4.335402 3.712678 3.312518 2.349904 1.109862 13 H 5.097148 5.391958 4.546011 3.927097 1.109890 14 H 3.607521 3.758914 2.436263 3.362050 2.191747 15 H 4.372671 5.412830 3.914420 4.551556 2.178899 16 C 3.398563 5.525837 4.186595 3.800277 2.517038 17 H 4.040180 6.338223 5.094593 4.520500 3.484973 18 C 3.719153 4.765309 3.826452 2.887574 1.504047 19 H 4.484641 5.055211 4.517177 3.015494 2.197535 20 C 2.708964 5.466241 3.720994 4.159978 2.919344 21 H 2.983898 6.248847 4.410246 5.053713 3.998821 22 C 2.352172 4.594163 2.704877 3.692537 2.542261 23 H 2.408300 4.853683 2.805683 4.380019 3.512053 11 12 13 14 15 11 C 0.000000 12 H 2.191627 0.000000 13 H 2.179362 1.769130 0.000000 14 H 1.106630 2.324158 2.861809 0.000000 15 H 1.110466 2.942344 2.286286 1.770416 0.000000 16 C 2.899007 3.377936 3.041926 3.860479 3.418568 17 H 3.979682 4.290495 3.874630 4.946229 4.428042 18 C 2.536667 2.148171 2.131635 3.340758 3.226075 19 H 3.507870 2.469268 2.584298 4.201924 4.177027 20 C 2.502092 3.819810 3.547717 3.400976 2.934140 21 H 3.464349 4.900968 4.567938 4.302765 3.753910 22 C 1.510590 3.266151 3.319943 2.156058 2.127242 23 H 2.200417 4.131660 4.248459 2.468555 2.581440 16 17 18 19 20 16 C 0.000000 17 H 1.086518 0.000000 18 C 1.385031 2.156751 0.000000 19 H 2.158886 2.509487 1.087443 0.000000 20 C 1.406910 2.163945 2.398121 3.389453 0.000000 21 H 2.166642 2.495152 3.382577 4.289948 1.084274 22 C 2.399681 3.384277 2.715515 3.784239 1.396739 23 H 3.396537 4.296293 3.801180 4.861403 2.164616 21 22 23 21 H 0.000000 22 C 2.166650 0.000000 23 H 2.510905 1.091261 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347289 -0.059478 0.363601 2 6 0 -0.635171 -0.632285 -1.067176 3 6 0 -0.619512 0.761454 -0.940803 4 1 0 -2.199824 -0.148312 1.447587 5 1 0 -0.314842 -1.306400 -1.833466 6 1 0 -0.439360 1.520527 -1.683327 7 1 0 -3.391076 -0.046398 0.022157 8 8 0 -1.699618 1.150168 -0.101295 9 8 0 -1.673174 -1.171647 -0.290617 10 6 0 0.723108 -0.881747 1.372706 11 6 0 0.683770 0.653735 1.489288 12 1 0 -0.275028 -1.314320 1.592699 13 1 0 1.406062 -1.295595 2.143523 14 1 0 -0.293992 0.991653 1.882254 15 1 0 1.442379 0.988849 2.227763 16 6 0 2.054668 -0.587980 -0.742980 17 1 0 2.678567 -1.042801 -1.507446 18 6 0 1.191508 -1.353339 0.023500 19 1 0 1.069455 -2.418265 -0.159714 20 6 0 1.964612 0.813234 -0.654182 21 1 0 2.523495 1.441787 -1.338449 22 6 0 0.982958 1.349496 0.182275 23 1 0 0.784583 2.422572 0.184341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8949755 1.1049012 1.0308018 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 383.7170431102 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: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998985 -0.042866 -0.000399 -0.013824 Ang= -5.16 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) = -0.503276543094E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416685 0.000012853 -0.000196402 2 6 0.002646674 -0.003180657 0.001771763 3 6 -0.002496990 0.004153404 0.001908422 4 1 0.000116855 -0.000101697 -0.000058992 5 1 -0.000204310 -0.000041583 -0.000482289 6 1 0.000946881 0.000207212 -0.000167270 7 1 -0.000027132 0.000027644 -0.000002609 8 8 -0.001222850 -0.000106312 -0.000400345 9 8 -0.000576887 0.000266166 -0.000045815 10 6 0.000037905 -0.000196072 0.000202809 11 6 -0.000294110 0.000265082 0.000083166 12 1 0.000116009 -0.000130419 0.000270219 13 1 0.000093068 -0.000072049 -0.000088318 14 1 -0.000480422 -0.000078620 0.000241214 15 1 -0.000199393 0.000030544 0.000191619 16 6 0.001331717 0.001412430 -0.000623050 17 1 0.000013550 0.000034193 0.000059282 18 6 -0.002641578 0.000158645 -0.000463593 19 1 0.000745537 -0.000372065 0.000196091 20 6 0.001765774 -0.000987980 -0.000498255 21 1 0.000045676 -0.000025472 -0.000024122 22 6 0.000901821 -0.001377514 -0.001785463 23 1 -0.000201111 0.000102267 -0.000088062 ------------------------------------------------------------------- Cartesian Forces: Max 0.004153404 RMS 0.001036323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003435289 RMS 0.000545464 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06528 0.00065 0.00142 0.00251 0.00310 Eigenvalues --- 0.00675 0.01040 0.01094 0.01105 0.01202 Eigenvalues --- 0.01351 0.01710 0.01864 0.01931 0.02211 Eigenvalues --- 0.02391 0.02515 0.02644 0.02857 0.02930 Eigenvalues --- 0.03258 0.03377 0.03793 0.03903 0.04242 Eigenvalues --- 0.04353 0.04489 0.04865 0.05098 0.05678 Eigenvalues --- 0.06830 0.07451 0.09577 0.09887 0.10297 Eigenvalues --- 0.10563 0.11123 0.11347 0.12617 0.13939 Eigenvalues --- 0.16853 0.18765 0.20134 0.21468 0.23102 Eigenvalues --- 0.23482 0.24546 0.25446 0.26138 0.26346 Eigenvalues --- 0.26435 0.27060 0.27913 0.28040 0.28373 Eigenvalues --- 0.28526 0.31551 0.35921 0.37350 0.41511 Eigenvalues --- 0.54108 0.56537 0.65201 Eigenvectors required to have negative eigenvalues: R8 D21 D20 D23 D90 1 0.50593 -0.23912 0.19391 -0.18839 0.17750 D42 D92 D43 D108 D106 1 0.16918 0.16682 0.16488 -0.16091 -0.15812 RFO step: Lambda0=2.397132996D-05 Lambda=-7.09099133D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01947821 RMS(Int)= 0.00042095 Iteration 2 RMS(Cart)= 0.00040063 RMS(Int)= 0.00022791 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00022790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07411 -0.00011 0.00000 0.00030 0.00018 2.07428 R2 2.07547 0.00003 0.00000 -0.00034 -0.00034 2.07514 R3 2.73772 -0.00017 0.00000 0.00432 0.00396 2.74169 R4 2.75106 0.00021 0.00000 -0.00313 -0.00332 2.74774 R5 2.64475 0.00344 0.00000 0.00338 0.00359 2.64835 R6 2.02142 0.00029 0.00000 0.00390 0.00390 2.02532 R7 2.65330 0.00029 0.00000 0.00857 0.00871 2.66201 R8 4.24505 0.00007 0.00000 -0.09460 -0.09475 4.15031 R9 2.03529 0.00044 0.00000 -0.00268 -0.00268 2.03261 R10 2.68747 -0.00085 0.00000 -0.01151 -0.01158 2.67589 R11 4.26152 0.00011 0.00000 0.03294 0.03304 4.29456 R12 4.27623 0.00031 0.00000 0.01658 0.01662 4.29285 R13 4.60387 -0.00051 0.00000 -0.01909 -0.01893 4.58494 R14 4.44067 -0.00040 0.00000 0.03445 0.03452 4.47519 R15 2.91094 0.00030 0.00000 0.00180 0.00151 2.91245 R16 2.09733 0.00007 0.00000 -0.00094 -0.00092 2.09641 R17 2.09739 0.00002 0.00000 -0.00001 -0.00001 2.09737 R18 2.84224 0.00021 0.00000 0.00297 0.00282 2.84506 R19 2.09123 0.00163 0.00000 0.00279 0.00284 2.09407 R20 2.09848 0.00000 0.00000 -0.00032 -0.00032 2.09816 R21 2.85460 0.00208 0.00000 -0.00123 -0.00131 2.85329 R22 2.05322 -0.00005 0.00000 -0.00110 -0.00110 2.05212 R23 2.61733 0.00165 0.00000 0.00575 0.00586 2.62319 R24 2.65867 -0.00188 0.00000 -0.00200 -0.00175 2.65692 R25 2.05497 0.00024 0.00000 0.00276 0.00276 2.05773 R26 2.04898 0.00003 0.00000 0.00087 0.00087 2.04985 R27 2.63945 0.00049 0.00000 -0.00672 -0.00659 2.63286 R28 2.06218 0.00014 0.00000 -0.00111 -0.00111 2.06108 A1 2.02160 0.00030 0.00000 0.00223 0.00219 2.02379 A2 1.90122 -0.00020 0.00000 -0.00309 -0.00313 1.89809 A3 1.89629 -0.00048 0.00000 0.00003 0.00014 1.89643 A4 1.89143 -0.00025 0.00000 -0.00169 -0.00164 1.88979 A5 1.88543 0.00015 0.00000 0.00224 0.00226 1.88769 A6 1.86153 0.00051 0.00000 0.00020 0.00007 1.86160 A7 2.33079 0.00046 0.00000 -0.01293 -0.01425 2.31654 A8 1.91865 -0.00092 0.00000 -0.00855 -0.00894 1.90971 A9 1.84078 0.00077 0.00000 0.02960 0.02966 1.87044 A10 1.95574 0.00020 0.00000 -0.00679 -0.00767 1.94807 A11 1.47266 -0.00061 0.00000 0.02134 0.02169 1.49436 A12 1.78168 0.00061 0.00000 0.01315 0.01300 1.79467 A13 2.26722 -0.00005 0.00000 0.01924 0.01824 2.28546 A14 1.89336 -0.00002 0.00000 0.00834 0.00833 1.90169 A15 1.91917 0.00013 0.00000 0.01404 0.01284 1.93201 A16 1.79269 0.00028 0.00000 0.00594 0.00586 1.79855 A17 1.83598 -0.00014 0.00000 -0.01069 -0.01064 1.82534 A18 1.08067 -0.00006 0.00000 -0.00888 -0.00881 1.07185 A19 1.87627 0.00024 0.00000 -0.00174 -0.00161 1.87466 A20 1.51311 0.00021 0.00000 0.00505 0.00505 1.51816 A21 1.59544 -0.00106 0.00000 -0.02437 -0.02443 1.57101 A22 1.87277 0.00018 0.00000 0.00166 0.00181 1.87459 A23 1.53252 0.00031 0.00000 0.00543 0.00538 1.53790 A24 1.59753 -0.00057 0.00000 -0.01681 -0.01684 1.58069 A25 1.92894 0.00016 0.00000 0.00239 0.00220 1.93115 A26 1.91223 0.00021 0.00000 0.00078 0.00088 1.91310 A27 1.96968 -0.00041 0.00000 -0.00175 -0.00190 1.96778 A28 1.84461 -0.00030 0.00000 0.00012 0.00016 1.84477 A29 1.91312 0.00038 0.00000 0.00045 0.00069 1.91381 A30 1.89068 -0.00002 0.00000 -0.00194 -0.00198 1.88870 A31 1.93245 -0.00064 0.00000 -0.00452 -0.00476 1.92769 A32 1.91102 0.00033 0.00000 0.00072 0.00082 1.91184 A33 1.96988 -0.00064 0.00000 -0.00031 -0.00062 1.96926 A34 1.84969 -0.00038 0.00000 -0.00268 -0.00274 1.84695 A35 1.91941 0.00162 0.00000 0.00469 0.00512 1.92454 A36 1.87663 -0.00027 0.00000 0.00214 0.00222 1.87885 A37 0.93875 -0.00010 0.00000 -0.00850 -0.00847 0.93027 A38 2.15715 0.00045 0.00000 -0.00100 -0.00142 2.15574 A39 1.93110 0.00019 0.00000 -0.01918 -0.01923 1.91187 A40 0.91532 -0.00009 0.00000 0.00082 0.00065 0.91596 A41 2.12011 0.00019 0.00000 0.02190 0.02148 2.14158 A42 1.81370 0.00066 0.00000 0.03988 0.03981 1.85351 A43 2.11286 -0.00021 0.00000 0.00009 0.00012 2.11298 A44 2.09217 -0.00031 0.00000 0.00266 0.00266 2.09483 A45 2.06637 0.00051 0.00000 -0.00315 -0.00318 2.06319 A46 1.65254 -0.00072 0.00000 0.01303 0.01301 1.66555 A47 1.63154 0.00099 0.00000 0.02351 0.02363 1.65516 A48 1.71254 0.00025 0.00000 0.00948 0.00958 1.72211 A49 2.11443 0.00029 0.00000 -0.00530 -0.00590 2.10853 A50 2.00781 0.00028 0.00000 -0.00097 -0.00131 2.00650 A51 2.11515 -0.00074 0.00000 -0.00871 -0.00903 2.10612 A52 2.09963 0.00032 0.00000 -0.00009 -0.00008 2.09955 A53 2.05462 -0.00084 0.00000 -0.00020 -0.00022 2.05440 A54 2.11487 0.00045 0.00000 0.00081 0.00080 2.11567 A55 2.07204 0.00080 0.00000 0.01627 0.01578 2.08783 A56 1.99904 -0.00046 0.00000 0.00094 0.00071 1.99975 A57 2.10184 -0.00038 0.00000 0.00207 0.00188 2.10372 D1 2.57633 -0.00006 0.00000 0.00019 0.00024 2.57657 D2 -2.59030 -0.00009 0.00000 -0.00920 -0.00919 -2.59949 D3 -1.57014 -0.00033 0.00000 -0.00290 -0.00284 -1.57298 D4 -0.45358 -0.00036 0.00000 -0.01229 -0.01226 -0.46585 D5 0.45137 -0.00009 0.00000 -0.00433 -0.00437 0.44700 D6 1.56792 -0.00012 0.00000 -0.01371 -0.01380 1.55413 D7 1.98282 -0.00066 0.00000 -0.00857 -0.00853 1.97429 D8 0.40436 0.00041 0.00000 0.01533 0.01544 0.41980 D9 -2.08701 -0.00058 0.00000 -0.00899 -0.00899 -2.09600 D10 2.61771 0.00048 0.00000 0.01491 0.01498 2.63269 D11 -0.06091 -0.00027 0.00000 -0.00712 -0.00713 -0.06805 D12 -1.63937 0.00079 0.00000 0.01678 0.01683 -1.62254 D13 -2.00784 0.00057 0.00000 0.02069 0.02075 -1.98709 D14 -0.42096 0.00007 0.00000 0.00470 0.00472 -0.41624 D15 2.06926 0.00041 0.00000 0.01642 0.01644 2.08570 D16 -2.62704 -0.00009 0.00000 0.00044 0.00041 -2.62663 D17 0.03915 0.00037 0.00000 0.01718 0.01719 0.05635 D18 1.62603 -0.00014 0.00000 0.00120 0.00116 1.62720 D19 0.22739 -0.00070 0.00000 -0.13261 -0.13239 0.09500 D20 2.64426 -0.00055 0.00000 -0.06371 -0.06306 2.58119 D21 -2.45337 0.00006 0.00000 -0.05204 -0.05252 -2.50589 D22 -0.03650 0.00022 0.00000 0.01686 0.01681 -0.01969 D23 1.92127 -0.00063 0.00000 -0.07774 -0.07799 1.84328 D24 -1.94505 -0.00047 0.00000 -0.00884 -0.00866 -1.95371 D25 -0.00232 -0.00037 0.00000 -0.02136 -0.02127 -0.02359 D26 -1.54135 -0.00052 0.00000 -0.02186 -0.02167 -1.56301 D27 -2.78871 0.00007 0.00000 0.04237 0.04239 -2.74632 D28 1.95545 -0.00008 0.00000 0.04188 0.04199 1.99745 D29 1.94506 0.00045 0.00000 0.01506 0.01503 1.96009 D30 0.40604 0.00030 0.00000 0.01456 0.01463 0.42067 D31 1.12803 -0.00065 0.00000 -0.01371 -0.01359 1.11444 D32 -0.99539 -0.00099 0.00000 -0.01309 -0.01294 -1.00833 D33 -3.12804 -0.00047 0.00000 -0.01058 -0.01058 -3.13862 D34 -2.82146 -0.00024 0.00000 -0.01727 -0.01696 -2.83842 D35 1.33830 -0.00058 0.00000 -0.01665 -0.01632 1.32199 D36 -0.79434 -0.00006 0.00000 -0.01414 -0.01396 -0.80830 D37 -0.87725 -0.00017 0.00000 -0.02042 -0.02052 -0.89777 D38 -3.00067 -0.00051 0.00000 -0.01980 -0.01987 -3.02055 D39 1.14987 0.00001 0.00000 -0.01729 -0.01751 1.13236 D40 0.06050 0.00003 0.00000 -0.00552 -0.00554 0.05495 D41 1.57857 -0.00009 0.00000 -0.00790 -0.00792 1.57065 D42 2.63039 0.00009 0.00000 0.05161 0.05165 2.68205 D43 -2.13472 -0.00003 0.00000 0.04923 0.04928 -2.08544 D44 -0.32293 -0.00007 0.00000 0.00388 0.00393 -0.31901 D45 1.28605 -0.00019 0.00000 -0.02755 -0.02748 1.25857 D46 -2.07894 0.00024 0.00000 0.02020 0.02027 -2.05867 D47 -0.46996 0.00013 0.00000 -0.01124 -0.01114 -0.48110 D48 0.31615 0.00030 0.00000 0.01026 0.01029 0.32644 D49 -1.13945 -0.00042 0.00000 -0.02944 -0.02979 -1.16924 D50 2.00077 0.00069 0.00000 0.02063 0.02070 2.02146 D51 0.54516 -0.00004 0.00000 -0.01907 -0.01938 0.52579 D52 -0.22971 -0.00022 0.00000 -0.00761 -0.00764 -0.23734 D53 1.85086 -0.00046 0.00000 -0.00952 -0.00955 1.84131 D54 -2.10511 -0.00053 0.00000 -0.00719 -0.00732 -2.11242 D55 -0.02454 -0.00076 0.00000 -0.00910 -0.00924 -0.03378 D56 0.23574 0.00000 0.00000 -0.00285 -0.00287 0.23287 D57 -1.80967 -0.00042 0.00000 -0.01328 -0.01323 -1.82290 D58 2.10778 0.00020 0.00000 -0.00057 -0.00048 2.10729 D59 0.06237 -0.00022 0.00000 -0.01100 -0.01084 0.05153 D60 0.11670 0.00023 0.00000 -0.05267 -0.05250 0.06420 D61 2.14995 -0.00041 0.00000 -0.05815 -0.05811 2.09184 D62 -2.04354 -0.00095 0.00000 -0.05515 -0.05514 -2.09869 D63 -1.90904 0.00039 0.00000 -0.05465 -0.05449 -1.96353 D64 0.12421 -0.00026 0.00000 -0.06013 -0.06011 0.06410 D65 2.21390 -0.00079 0.00000 -0.05714 -0.05714 2.15676 D66 2.26593 0.00054 0.00000 -0.05156 -0.05133 2.21460 D67 -1.98401 -0.00010 0.00000 -0.05704 -0.05694 -2.04095 D68 0.10569 -0.00063 0.00000 -0.05404 -0.05398 0.05171 D69 0.37361 -0.00031 0.00000 0.03488 0.03489 0.40850 D70 1.41193 -0.00031 0.00000 0.01408 0.01403 1.42596 D71 2.44105 -0.00015 0.00000 0.03712 0.03718 2.47823 D72 -2.80381 -0.00015 0.00000 0.01633 0.01632 -2.78749 D73 -1.80812 -0.00016 0.00000 0.03513 0.03530 -1.77282 D74 -0.76980 -0.00016 0.00000 0.01434 0.01443 -0.75537 D75 -1.19661 -0.00031 0.00000 0.01074 0.01086 -1.18576 D76 0.49516 0.00046 0.00000 0.04569 0.04574 0.54090 D77 -2.96338 -0.00028 0.00000 -0.00610 -0.00605 -2.96943 D78 0.96139 -0.00011 0.00000 0.01293 0.01287 0.97425 D79 2.65316 0.00065 0.00000 0.04788 0.04775 2.70091 D80 -0.80538 -0.00009 0.00000 -0.00391 -0.00404 -0.80942 D81 2.96612 -0.00029 0.00000 0.01225 0.01235 2.97846 D82 -1.62529 0.00048 0.00000 0.04720 0.04723 -1.57806 D83 1.19935 -0.00026 0.00000 -0.00459 -0.00456 1.19479 D84 -0.55037 -0.00004 0.00000 0.04061 0.04085 -0.50953 D85 -1.49678 -0.00028 0.00000 0.01965 0.01951 -1.47727 D86 -2.62119 0.00014 0.00000 0.04374 0.04398 -2.57721 D87 2.71558 -0.00011 0.00000 0.02278 0.02265 2.73823 D88 1.63858 -0.00014 0.00000 0.04037 0.04033 1.67891 D89 0.69217 -0.00038 0.00000 0.01941 0.01900 0.71117 D90 -0.67135 -0.00024 0.00000 0.04280 0.04289 -0.62846 D91 2.95471 -0.00005 0.00000 0.00320 0.00315 2.95785 D92 -2.83877 -0.00018 0.00000 0.04539 0.04569 -2.79308 D93 0.78729 0.00002 0.00000 0.00579 0.00594 0.79323 D94 1.43805 -0.00042 0.00000 0.04496 0.04504 1.48309 D95 -1.21908 -0.00022 0.00000 0.00536 0.00530 -1.21378 D96 -1.84116 -0.00048 0.00000 0.00756 0.00750 -1.83366 D97 2.73850 -0.00029 0.00000 -0.02155 -0.02146 2.71704 D98 -0.06670 0.00030 0.00000 0.03198 0.03185 -0.03486 D99 1.13589 -0.00056 0.00000 0.00501 0.00496 1.14085 D100 -0.56764 -0.00037 0.00000 -0.02410 -0.02400 -0.59164 D101 2.91034 0.00022 0.00000 0.02942 0.02931 2.93966 D102 -0.01158 0.00003 0.00000 0.00686 0.00683 -0.00475 D103 2.95273 -0.00037 0.00000 0.01015 0.01006 2.96279 D104 -2.99063 0.00010 0.00000 0.00963 0.00957 -2.98106 D105 -0.02632 -0.00030 0.00000 0.01292 0.01281 -0.01352 D106 0.65649 0.00057 0.00000 -0.02054 -0.02060 0.63588 D107 -2.99875 0.00036 0.00000 0.02147 0.02154 -2.97720 D108 -2.66402 0.00015 0.00000 -0.01732 -0.01743 -2.68145 D109 -0.03606 -0.00006 0.00000 0.02469 0.02471 -0.01135 Item Value Threshold Converged? Maximum Force 0.003435 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.090990 0.001800 NO RMS Displacement 0.019488 0.001200 NO Predicted change in Energy=-3.871099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368691 0.016287 0.347028 2 6 0 -0.634876 -0.688718 -1.002380 3 6 0 -0.618186 0.712580 -0.991009 4 1 0 -2.228364 0.013608 1.435682 5 1 0 -0.345681 -1.413479 -1.737053 6 1 0 -0.375143 1.420939 -1.763081 7 1 0 -3.409389 0.017618 -0.003402 8 8 0 -1.700723 1.179204 -0.206482 9 8 0 -1.704355 -1.150789 -0.210497 10 6 0 0.694628 -0.783613 1.434680 11 6 0 0.696560 0.757588 1.433625 12 1 0 -0.308861 -1.173339 1.702699 13 1 0 1.381817 -1.156480 2.222449 14 1 0 -0.286882 1.146193 1.764972 15 1 0 1.434324 1.128535 2.175829 16 6 0 2.042087 -0.701201 -0.689458 17 1 0 2.650695 -1.239584 -1.409869 18 6 0 1.128985 -1.367157 0.116554 19 1 0 0.982018 -2.441668 0.018902 20 6 0 2.018261 0.704543 -0.699661 21 1 0 2.609506 1.256615 -1.422358 22 6 0 1.064483 1.342051 0.090933 23 1 0 0.901516 2.416977 0.004063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307390 0.000000 3 C 2.310722 1.401444 0.000000 4 H 1.097664 2.996099 2.995007 0.000000 5 H 3.237313 1.071754 2.269574 3.955669 0.000000 6 H 3.224878 2.257606 1.075610 3.955640 2.834691 7 H 1.098114 3.032291 3.041243 1.861666 3.799986 8 O 1.450838 2.293167 1.416018 2.081759 3.301634 9 O 1.454044 1.408677 2.293710 2.083340 2.060430 10 C 3.347649 2.777742 3.137841 3.029759 3.396891 11 C 3.335564 3.130280 2.758521 3.018061 3.981583 12 H 2.737875 2.767417 3.302793 2.272582 3.448321 13 H 4.354182 3.832150 4.221340 3.875759 4.327581 14 H 2.760649 3.338598 2.809487 2.271681 4.338152 15 H 4.364005 4.205356 3.796667 3.899508 4.994087 16 C 4.587380 2.695220 3.027666 4.823269 2.703005 17 H 5.464260 3.356260 3.830401 5.785573 3.019199 18 C 3.768392 2.196247 2.933362 3.862435 2.369103 19 H 4.168508 2.594262 3.678295 4.282779 2.429678 20 C 4.562302 3.011968 2.652508 4.803218 3.339225 21 H 5.426932 3.806142 3.301519 5.754862 3.995193 22 C 3.689162 2.864818 2.097190 3.796834 3.594864 23 H 4.071264 3.608154 2.490910 4.197841 4.388551 6 7 8 9 10 6 H 0.000000 7 H 3.777887 0.000000 8 O 2.058785 2.076069 0.000000 9 O 3.284982 2.077308 2.329999 0.000000 10 C 4.028664 4.421879 3.504821 2.931986 0.000000 11 C 3.436206 4.412644 2.935077 3.479861 1.541203 12 H 4.329700 3.733957 3.334173 2.368170 1.109374 13 H 5.061072 5.411892 4.566966 3.929849 1.109882 14 H 3.539835 3.761766 2.426246 3.344821 2.190115 15 H 4.344500 5.426302 3.937829 4.554248 2.180083 16 C 3.391039 5.541297 4.216375 3.803598 2.516824 17 H 4.044606 6.346915 5.121866 4.518056 3.482179 18 C 3.683600 4.746455 3.820413 2.860348 1.505539 19 H 4.465096 5.033194 4.512052 2.989246 2.199129 20 C 2.715228 5.515073 3.781450 4.188007 2.919251 21 H 3.008525 6.306794 4.479109 5.086609 3.998994 22 C 2.348641 4.666750 2.785918 3.737856 2.541829 23 H 2.396820 4.933648 2.889301 4.423296 3.511872 11 12 13 14 15 11 C 0.000000 12 H 2.193571 0.000000 13 H 2.180706 1.768846 0.000000 14 H 1.108135 2.320472 2.880303 0.000000 15 H 1.110299 2.925948 2.286094 1.769652 0.000000 16 C 2.906199 3.387077 3.020337 3.855021 3.453574 17 H 3.986577 4.295514 3.848466 4.939727 4.465957 18 C 2.536969 2.149610 2.131455 3.322483 3.249973 19 H 3.509725 2.471882 2.582086 4.187077 4.195624 20 C 2.510103 3.835788 3.522385 3.403403 2.964657 21 H 3.473475 4.918081 4.540359 4.308170 3.787401 22 C 1.509896 3.288016 3.299503 2.160313 2.128183 23 H 2.199824 4.152198 4.233382 2.475476 2.580802 16 17 18 19 20 16 C 0.000000 17 H 1.085934 0.000000 18 C 1.388131 2.159130 0.000000 19 H 2.157486 2.504172 1.088903 0.000000 20 C 1.405983 2.164254 2.397699 3.389510 0.000000 21 H 2.166137 2.496570 3.382953 4.289900 1.084733 22 C 2.395746 3.381319 2.710097 3.785303 1.393251 23 H 3.391889 4.292933 3.792634 4.859335 2.162124 21 22 23 21 H 0.000000 22 C 2.164358 0.000000 23 H 2.509651 1.090675 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366001 -0.043815 0.356127 2 6 0 -0.625989 -0.649645 -1.032893 3 6 0 -0.632953 0.749349 -0.950347 4 1 0 -2.221241 -0.099374 1.442784 5 1 0 -0.327555 -1.331113 -1.804381 6 1 0 -0.405053 1.500051 -1.686176 7 1 0 -3.407983 -0.042483 0.009534 8 8 0 -1.720042 1.156958 -0.139667 9 8 0 -1.684284 -1.169546 -0.262125 10 6 0 0.714787 -0.845427 1.391945 11 6 0 0.690650 0.693647 1.469242 12 1 0 -0.280874 -1.265359 1.642997 13 1 0 1.411368 -1.246013 2.157545 14 1 0 -0.297874 1.048055 1.823047 15 1 0 1.425035 1.038984 2.226992 16 6 0 2.052048 -0.632234 -0.729536 17 1 0 2.666752 -1.122857 -1.478322 18 6 0 1.153611 -1.353773 0.044479 19 1 0 1.024442 -2.424294 -0.107208 20 6 0 2.004410 0.771601 -0.668181 21 1 0 2.583303 1.369686 -1.363754 22 6 0 1.043196 1.351742 0.156836 23 1 0 0.861723 2.426749 0.125248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9031338 1.0947034 1.0195549 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 383.2305659743 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: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.012511 0.000892 0.004827 Ang= 1.54 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) = -0.536351293880E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169978 0.000019772 0.000084061 2 6 -0.000162539 0.000443544 -0.000096889 3 6 -0.000014196 -0.000718536 -0.000840175 4 1 -0.000105627 -0.000112481 0.000012790 5 1 -0.000088573 0.000100434 -0.000044592 6 1 0.000085843 -0.000034914 0.000140420 7 1 0.000018493 -0.000005687 -0.000000432 8 8 0.000367330 -0.000102503 0.000123455 9 8 0.000159607 -0.000004996 -0.000022541 10 6 0.000110930 0.000080329 -0.000144443 11 6 0.000047832 -0.000229925 0.000083753 12 1 0.000063308 0.000117957 0.000269753 13 1 0.000107107 0.000012873 -0.000097227 14 1 0.000133268 0.000218611 -0.000405223 15 1 -0.000094869 -0.000028987 0.000109283 16 6 -0.000122631 -0.000570818 0.000145575 17 1 -0.000025763 -0.000013719 -0.000052441 18 6 0.000081459 0.000019897 -0.000050992 19 1 -0.000176865 0.000076139 0.000019279 20 6 -0.000557432 0.000453765 0.000062971 21 1 -0.000019030 0.000010469 -0.000022808 22 6 0.000018412 0.000323056 0.000761577 23 1 0.000003957 -0.000054279 -0.000035155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840175 RMS 0.000235873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664502 RMS 0.000143313 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06579 -0.00035 0.00141 0.00255 0.00307 Eigenvalues --- 0.00649 0.01041 0.01095 0.01111 0.01261 Eigenvalues --- 0.01356 0.01712 0.01871 0.01941 0.02213 Eigenvalues --- 0.02398 0.02532 0.02644 0.02860 0.02937 Eigenvalues --- 0.03260 0.03381 0.03811 0.03937 0.04242 Eigenvalues --- 0.04363 0.04490 0.04871 0.05099 0.05806 Eigenvalues --- 0.06947 0.07480 0.09590 0.09919 0.10332 Eigenvalues --- 0.10570 0.11139 0.11365 0.12625 0.13968 Eigenvalues --- 0.16863 0.18771 0.20146 0.21479 0.23116 Eigenvalues --- 0.23500 0.24554 0.25451 0.26138 0.26346 Eigenvalues --- 0.26435 0.27066 0.27914 0.28045 0.28381 Eigenvalues --- 0.28529 0.31555 0.35981 0.37360 0.41631 Eigenvalues --- 0.54144 0.56550 0.65219 Eigenvectors required to have negative eigenvalues: R8 D21 D23 D20 D90 1 -0.50212 0.24257 0.19437 -0.19001 -0.18001 D42 D92 D43 D108 D106 1 -0.17169 -0.16986 -0.16723 0.16180 0.16002 RFO step: Lambda0=1.881847060D-06 Lambda=-6.50004200D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.03484564 RMS(Int)= 0.00129185 Iteration 2 RMS(Cart)= 0.00127075 RMS(Int)= 0.00076595 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00076595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07428 0.00002 0.00000 -0.00034 -0.00042 2.07386 R2 2.07514 -0.00002 0.00000 0.00030 0.00030 2.07543 R3 2.74169 0.00007 0.00000 0.00547 0.00560 2.74729 R4 2.74774 -0.00009 0.00000 -0.00587 -0.00656 2.74119 R5 2.64835 -0.00066 0.00000 -0.00208 -0.00210 2.64624 R6 2.02532 -0.00006 0.00000 0.00628 0.00628 2.03160 R7 2.66201 -0.00011 0.00000 0.01349 0.01266 2.67467 R8 4.15031 -0.00017 0.00000 -0.20036 -0.20110 3.94921 R9 2.03261 -0.00010 0.00000 -0.00876 -0.00876 2.02385 R10 2.67589 0.00016 0.00000 -0.01351 -0.01361 2.66228 R11 4.29456 -0.00002 0.00000 -0.02457 -0.02426 4.27030 R12 4.29285 -0.00008 0.00000 -0.01610 -0.01592 4.27694 R13 4.58494 0.00016 0.00000 -0.06039 -0.06032 4.52462 R14 4.47519 0.00015 0.00000 0.11708 0.11693 4.59213 R15 2.91245 -0.00013 0.00000 -0.00184 -0.00244 2.91001 R16 2.09641 -0.00004 0.00000 -0.00320 -0.00279 2.09362 R17 2.09737 -0.00001 0.00000 0.00086 0.00086 2.09823 R18 2.84506 -0.00003 0.00000 0.00709 0.00802 2.85308 R19 2.09407 -0.00045 0.00000 -0.00079 -0.00032 2.09376 R20 2.09816 0.00000 0.00000 -0.00015 -0.00015 2.09801 R21 2.85329 -0.00064 0.00000 -0.01107 -0.01127 2.84202 R22 2.05212 0.00003 0.00000 -0.00232 -0.00232 2.04979 R23 2.62319 -0.00031 0.00000 0.01025 0.01046 2.63364 R24 2.65692 0.00065 0.00000 0.00182 0.00245 2.65937 R25 2.05773 -0.00005 0.00000 0.00214 0.00214 2.05987 R26 2.04985 0.00001 0.00000 0.00239 0.00239 2.05223 R27 2.63286 -0.00014 0.00000 -0.00863 -0.00824 2.62462 R28 2.06108 -0.00005 0.00000 -0.00446 -0.00446 2.05661 A1 2.02379 -0.00009 0.00000 -0.00369 -0.00359 2.02020 A2 1.89809 0.00008 0.00000 0.00062 0.00076 1.89885 A3 1.89643 0.00012 0.00000 0.00505 0.00479 1.90123 A4 1.88979 0.00005 0.00000 -0.00249 -0.00243 1.88736 A5 1.88769 -0.00003 0.00000 0.00079 0.00090 1.88859 A6 1.86160 -0.00013 0.00000 -0.00006 -0.00025 1.86135 A7 2.31654 -0.00016 0.00000 -0.03150 -0.03497 2.28157 A8 1.90971 0.00022 0.00000 -0.00654 -0.00631 1.90340 A9 1.87044 -0.00014 0.00000 0.01809 0.01789 1.88833 A10 1.94807 -0.00003 0.00000 -0.01148 -0.01371 1.93435 A11 1.49436 0.00020 0.00000 0.08105 0.08282 1.57717 A12 1.79467 -0.00019 0.00000 -0.00883 -0.00983 1.78484 A13 2.28546 0.00006 0.00000 0.03283 0.03060 2.31606 A14 1.90169 -0.00006 0.00000 0.00760 0.00682 1.90851 A15 1.93201 0.00006 0.00000 0.01988 0.01728 1.94930 A16 1.79855 -0.00006 0.00000 0.03274 0.03308 1.83163 A17 1.82534 0.00002 0.00000 -0.00925 -0.00950 1.81584 A18 1.07185 0.00001 0.00000 0.00732 0.00706 1.07891 A19 1.87466 0.00000 0.00000 0.00032 0.00035 1.87501 A20 1.51816 -0.00008 0.00000 0.00766 0.00745 1.52561 A21 1.57101 0.00031 0.00000 0.02765 0.02711 1.59812 A22 1.87459 -0.00002 0.00000 -0.00052 -0.00055 1.87404 A23 1.53790 -0.00008 0.00000 -0.02702 -0.02663 1.51127 A24 1.58069 0.00017 0.00000 0.00706 0.00639 1.58708 A25 1.93115 -0.00007 0.00000 -0.00154 -0.00374 1.92741 A26 1.91310 -0.00005 0.00000 -0.00221 -0.00121 1.91189 A27 1.96778 0.00015 0.00000 0.00368 0.00296 1.97074 A28 1.84477 0.00010 0.00000 0.00222 0.00223 1.84700 A29 1.91381 -0.00014 0.00000 0.00663 0.00913 1.92294 A30 1.88870 0.00001 0.00000 -0.00909 -0.00960 1.87910 A31 1.92769 0.00021 0.00000 0.00984 0.00851 1.93620 A32 1.91184 -0.00008 0.00000 -0.00011 0.00058 1.91242 A33 1.96926 0.00014 0.00000 -0.00024 -0.00098 1.96828 A34 1.84695 0.00008 0.00000 -0.00311 -0.00289 1.84407 A35 1.92454 -0.00046 0.00000 -0.01689 -0.01549 1.90905 A36 1.87885 0.00011 0.00000 0.01044 0.01027 1.88912 A37 0.93027 0.00001 0.00000 -0.01151 -0.01217 0.91810 A38 2.15574 -0.00011 0.00000 -0.02338 -0.02561 2.13012 A39 1.91187 -0.00008 0.00000 -0.06957 -0.06962 1.84225 A40 0.91596 0.00004 0.00000 0.01051 0.01060 0.92656 A41 2.14158 -0.00006 0.00000 -0.00147 -0.00287 2.13872 A42 1.85351 -0.00013 0.00000 0.03245 0.03239 1.88590 A43 2.11298 0.00008 0.00000 0.00358 0.00347 2.11645 A44 2.09483 0.00013 0.00000 0.00484 0.00480 2.09964 A45 2.06319 -0.00021 0.00000 -0.01044 -0.01038 2.05281 A46 1.66555 0.00025 0.00000 0.06999 0.07069 1.73625 A47 1.65516 -0.00029 0.00000 0.02118 0.02173 1.67689 A48 1.72211 -0.00005 0.00000 -0.02575 -0.02590 1.69621 A49 2.10853 -0.00008 0.00000 -0.02098 -0.02348 2.08505 A50 2.00650 -0.00008 0.00000 -0.00732 -0.00717 1.99934 A51 2.10612 0.00019 0.00000 0.00380 0.00355 2.10967 A52 2.09955 -0.00007 0.00000 -0.00559 -0.00573 2.09382 A53 2.05440 0.00018 0.00000 0.00902 0.00929 2.06369 A54 2.11567 -0.00009 0.00000 -0.00267 -0.00277 2.11290 A55 2.08783 -0.00009 0.00000 0.01820 0.01618 2.10401 A56 1.99975 0.00010 0.00000 0.00971 0.00911 2.00886 A57 2.10372 0.00004 0.00000 0.00560 0.00489 2.10861 D1 2.57657 0.00002 0.00000 0.01435 0.01474 2.59131 D2 -2.59949 0.00002 0.00000 0.02650 0.02601 -2.57348 D3 -1.57298 0.00008 0.00000 0.00894 0.00961 -1.56336 D4 -0.46585 0.00008 0.00000 0.02110 0.02087 -0.44497 D5 0.44700 0.00003 0.00000 0.01193 0.01233 0.45933 D6 1.55413 0.00003 0.00000 0.02408 0.02359 1.57772 D7 1.97429 0.00020 0.00000 0.01778 0.01717 1.99146 D8 0.41980 -0.00010 0.00000 -0.01363 -0.01360 0.40620 D9 -2.09600 0.00017 0.00000 0.01192 0.01157 -2.08443 D10 2.63269 -0.00013 0.00000 -0.01949 -0.01920 2.61349 D11 -0.06805 0.00009 0.00000 0.01158 0.01129 -0.05675 D12 -1.62254 -0.00021 0.00000 -0.01983 -0.01948 -1.64202 D13 -1.98709 -0.00017 0.00000 0.00711 0.00738 -1.97970 D14 -0.41624 -0.00002 0.00000 0.00606 0.00577 -0.41046 D15 2.08570 -0.00011 0.00000 0.00784 0.00809 2.09379 D16 -2.62663 0.00004 0.00000 0.00679 0.00647 -2.62016 D17 0.05635 -0.00009 0.00000 0.01037 0.01060 0.06694 D18 1.62720 0.00006 0.00000 0.00932 0.00898 1.63618 D19 0.09500 -0.00002 0.00000 -0.19103 -0.19011 -0.09511 D20 2.58119 0.00011 0.00000 -0.07854 -0.07612 2.50508 D21 -2.50589 -0.00012 0.00000 -0.07549 -0.07706 -2.58295 D22 -0.01969 0.00000 0.00000 0.03700 0.03693 0.01724 D23 1.84328 0.00006 0.00000 -0.07117 -0.07150 1.77178 D24 -1.95371 0.00018 0.00000 0.04132 0.04249 -1.91122 D25 -0.02359 0.00005 0.00000 -0.02923 -0.02921 -0.05281 D26 -1.56301 0.00008 0.00000 -0.00313 -0.00331 -1.56632 D27 -2.74632 0.00003 0.00000 0.06738 0.06761 -2.67870 D28 1.99745 0.00006 0.00000 0.09348 0.09352 2.09097 D29 1.96009 -0.00011 0.00000 -0.01563 -0.01622 1.94388 D30 0.42067 -0.00008 0.00000 0.01048 0.00969 0.43036 D31 1.11444 0.00013 0.00000 -0.01900 -0.01948 1.09496 D32 -1.00833 0.00022 0.00000 -0.01219 -0.01353 -1.02187 D33 -3.13862 0.00010 0.00000 -0.01600 -0.01687 3.12770 D34 -2.83842 0.00001 0.00000 -0.02046 -0.01908 -2.85751 D35 1.32199 0.00010 0.00000 -0.01365 -0.01314 1.30885 D36 -0.80830 -0.00002 0.00000 -0.01747 -0.01648 -0.82477 D37 -0.89777 0.00002 0.00000 -0.01490 -0.01499 -0.91276 D38 -3.02055 0.00011 0.00000 -0.00809 -0.00904 -3.02958 D39 1.13236 -0.00001 0.00000 -0.01191 -0.01238 1.11998 D40 0.05495 -0.00006 0.00000 -0.02969 -0.02960 0.02535 D41 1.57065 -0.00004 0.00000 -0.01298 -0.01329 1.55736 D42 2.68205 0.00005 0.00000 0.06488 0.06510 2.74715 D43 -2.08544 0.00007 0.00000 0.08159 0.08141 -2.00403 D44 -0.31901 0.00001 0.00000 -0.00114 -0.00155 -0.32056 D45 1.25857 -0.00001 0.00000 -0.08947 -0.08880 1.16977 D46 -2.05867 -0.00004 0.00000 0.02524 0.02498 -2.03369 D47 -0.48110 -0.00007 0.00000 -0.06309 -0.06226 -0.54336 D48 0.32644 -0.00008 0.00000 -0.01188 -0.01183 0.31460 D49 -1.16924 0.00004 0.00000 -0.06728 -0.06748 -1.23672 D50 2.02146 -0.00015 0.00000 0.03214 0.03232 2.05378 D51 0.52579 -0.00003 0.00000 -0.02326 -0.02333 0.50246 D52 -0.23734 0.00006 0.00000 0.00852 0.00851 -0.22883 D53 1.84131 0.00008 0.00000 -0.01760 -0.01830 1.82301 D54 -2.11242 0.00008 0.00000 0.00986 0.00944 -2.10299 D55 -0.03378 0.00010 0.00000 -0.01627 -0.01737 -0.05114 D56 0.23287 0.00000 0.00000 -0.00030 -0.00003 0.23283 D57 -1.82290 0.00009 0.00000 -0.01664 -0.01631 -1.83921 D58 2.10729 -0.00002 0.00000 -0.00104 -0.00084 2.10645 D59 0.05153 0.00007 0.00000 -0.01738 -0.01712 0.03441 D60 0.06420 -0.00015 0.00000 -0.12013 -0.12079 -0.05658 D61 2.09184 0.00002 0.00000 -0.11828 -0.11900 1.97284 D62 -2.09869 0.00020 0.00000 -0.10529 -0.10622 -2.20490 D63 -1.96353 -0.00020 0.00000 -0.12062 -0.12060 -2.08414 D64 0.06410 -0.00003 0.00000 -0.11877 -0.11882 -0.05472 D65 2.15676 0.00015 0.00000 -0.10579 -0.10603 2.05073 D66 2.21460 -0.00027 0.00000 -0.10997 -0.10952 2.10508 D67 -2.04095 -0.00010 0.00000 -0.10811 -0.10774 -2.14869 D68 0.05171 0.00007 0.00000 -0.09513 -0.09495 -0.04324 D69 0.40850 0.00015 0.00000 0.11325 0.11235 0.52085 D70 1.42596 0.00011 0.00000 0.06035 0.05977 1.48573 D71 2.47823 0.00011 0.00000 0.11111 0.11023 2.58847 D72 -2.78749 0.00007 0.00000 0.05820 0.05765 -2.72984 D73 -1.77282 0.00010 0.00000 0.10492 0.10469 -1.66814 D74 -0.75537 0.00006 0.00000 0.05202 0.05211 -0.70326 D75 -1.18576 0.00015 0.00000 0.02265 0.02338 -1.16238 D76 0.54090 -0.00005 0.00000 0.08696 0.08692 0.62782 D77 -2.96943 0.00010 0.00000 0.01819 0.01883 -2.95059 D78 0.97425 0.00006 0.00000 0.02820 0.02749 1.00174 D79 2.70091 -0.00013 0.00000 0.09250 0.09103 2.79194 D80 -0.80942 0.00001 0.00000 0.02373 0.02294 -0.78647 D81 2.97846 0.00011 0.00000 0.02937 0.02964 3.00811 D82 -1.57806 -0.00009 0.00000 0.09367 0.09318 -1.48488 D83 1.19479 0.00006 0.00000 0.02490 0.02510 1.21989 D84 -0.50953 0.00008 0.00000 0.07866 0.07885 -0.43067 D85 -1.47727 0.00011 0.00000 0.04719 0.04783 -1.42945 D86 -2.57721 0.00002 0.00000 0.07542 0.07536 -2.50185 D87 2.73823 0.00006 0.00000 0.04396 0.04434 2.78257 D88 1.67891 0.00008 0.00000 0.07325 0.07251 1.75142 D89 0.71117 0.00011 0.00000 0.04178 0.04148 0.75265 D90 -0.62846 0.00011 0.00000 0.07598 0.07549 -0.55297 D91 2.95785 -0.00001 0.00000 -0.00142 -0.00203 2.95582 D92 -2.79308 0.00008 0.00000 0.07608 0.07675 -2.71634 D93 0.79323 -0.00004 0.00000 -0.00131 -0.00077 0.79246 D94 1.48309 0.00017 0.00000 0.08281 0.08266 1.56575 D95 -1.21378 0.00005 0.00000 0.00542 0.00514 -1.20864 D96 -1.83366 0.00018 0.00000 0.05644 0.05639 -1.77727 D97 2.71704 0.00008 0.00000 -0.03531 -0.03501 2.68203 D98 -0.03486 -0.00002 0.00000 0.04011 0.04020 0.00534 D99 1.14085 0.00018 0.00000 0.04316 0.04310 1.18395 D100 -0.59164 0.00007 0.00000 -0.04858 -0.04830 -0.63994 D101 2.93966 -0.00002 0.00000 0.02683 0.02691 2.96656 D102 -0.00475 0.00001 0.00000 0.01021 0.01029 0.00553 D103 2.96279 0.00012 0.00000 0.01479 0.01507 2.97787 D104 -2.98106 0.00002 0.00000 0.02345 0.02356 -2.95750 D105 -0.01352 0.00013 0.00000 0.02803 0.02835 0.01483 D106 0.63588 -0.00019 0.00000 -0.03701 -0.03709 0.59880 D107 -2.97720 -0.00005 0.00000 0.04637 0.04619 -2.93102 D108 -2.68145 -0.00007 0.00000 -0.03269 -0.03254 -2.71399 D109 -0.01135 0.00007 0.00000 0.05069 0.05074 0.03939 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.186287 0.001800 NO RMS Displacement 0.034712 0.001200 NO Predicted change in Energy=-3.772508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348614 -0.016238 0.342866 2 6 0 -0.608994 -0.715088 -1.005824 3 6 0 -0.622623 0.685116 -1.018889 4 1 0 -2.206791 -0.011140 1.431093 5 1 0 -0.371872 -1.421479 -1.780794 6 1 0 -0.336536 1.407387 -1.756088 7 1 0 -3.391199 -0.018091 -0.002408 8 8 0 -1.687145 1.149030 -0.221177 9 8 0 -1.685060 -1.180332 -0.212783 10 6 0 0.696207 -0.761645 1.439667 11 6 0 0.695636 0.778238 1.449024 12 1 0 -0.285811 -1.150814 1.773763 13 1 0 1.437271 -1.137279 2.176258 14 1 0 -0.300881 1.172065 1.730883 15 1 0 1.394700 1.145710 2.229317 16 6 0 2.004874 -0.698414 -0.699290 17 1 0 2.592823 -1.245150 -1.428658 18 6 0 1.055046 -1.341193 0.092520 19 1 0 0.883439 -2.413702 0.000566 20 6 0 2.023095 0.708656 -0.683421 21 1 0 2.623850 1.251572 -1.407107 22 6 0 1.110604 1.368587 0.129513 23 1 0 0.951709 2.440916 0.033133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309467 0.000000 3 C 2.307666 1.400331 0.000000 4 H 1.097442 2.997843 2.999462 0.000000 5 H 3.223685 1.075079 2.254133 3.958814 0.000000 6 H 3.237403 2.267605 1.070974 3.958308 2.829195 7 H 1.098272 3.038637 3.031954 1.859515 3.774718 8 O 1.453801 2.291946 1.408818 2.084712 3.281747 9 O 1.450574 1.415374 2.293136 2.083637 2.059435 10 C 3.321075 2.772389 3.142757 2.998454 3.456522 11 C 3.335002 3.155687 2.799477 3.007910 4.050933 12 H 2.754974 2.832033 3.359015 2.259743 3.565886 13 H 4.353273 3.806717 4.215833 3.886212 4.360279 14 H 2.744424 3.338539 2.811029 2.263259 4.366164 15 H 4.349853 4.235976 3.851309 3.866032 5.078605 16 C 4.528168 2.631833 2.986643 4.769590 2.709501 17 H 5.391319 3.272825 3.772655 5.721647 2.990737 18 C 3.661022 2.089831 2.855824 3.768341 2.356236 19 H 4.038709 2.474968 3.593074 4.167520 2.394484 20 C 4.548690 3.009798 2.667005 4.783431 3.387856 21 H 5.421730 3.805267 3.318309 5.743249 4.032269 22 C 3.732219 2.930480 2.188616 3.821370 3.692084 23 H 4.126217 3.670911 2.582267 4.235917 4.467694 6 7 8 9 10 6 H 0.000000 7 H 3.799783 0.000000 8 O 2.060787 2.076976 0.000000 9 O 3.301000 2.075084 2.329378 0.000000 10 C 3.998013 4.397652 3.476988 2.928536 0.000000 11 C 3.425485 4.409424 2.933378 3.502187 1.539912 12 H 4.359681 3.752503 3.351538 2.430049 1.107896 13 H 5.008499 5.414175 4.553777 3.931707 1.110335 14 H 3.495084 3.737757 2.394326 3.350756 2.195046 15 H 4.353057 5.407389 3.937347 4.567193 2.179321 16 C 3.321659 5.483255 4.156037 3.752938 2.508334 17 H 3.965389 6.272829 5.050568 4.447790 3.472494 18 C 3.592847 4.639904 3.717422 2.761751 1.509783 19 H 4.378915 4.900152 4.398878 2.857255 2.198945 20 C 2.684530 5.505136 3.764768 4.188101 2.903431 21 H 2.984954 6.306032 4.472318 5.089919 3.984089 22 C 2.377228 4.712379 2.828178 3.798671 2.534978 23 H 2.434967 4.990874 2.949100 4.486252 3.507137 11 12 13 14 15 11 C 0.000000 12 H 2.188592 0.000000 13 H 2.179013 1.769519 0.000000 14 H 1.107967 2.323324 2.924484 0.000000 15 H 1.110218 2.881955 2.284002 1.767520 0.000000 16 C 2.917165 3.401161 2.963706 3.836787 3.514234 17 H 3.996807 4.307080 3.787131 4.919263 4.531279 18 C 2.541902 2.158871 2.128295 3.292300 3.296354 19 H 3.510239 2.471085 2.582561 4.153834 4.230618 20 C 2.512828 3.850510 3.453756 3.382968 3.011633 21 H 3.478439 4.935131 4.467112 4.290380 3.839999 22 C 1.503934 3.316763 3.251960 2.143664 2.130624 23 H 2.198822 4.178728 4.199076 2.461975 2.587862 16 17 18 19 20 16 C 0.000000 17 H 1.084704 0.000000 18 C 1.393664 2.165171 0.000000 19 H 2.165555 2.515987 1.090037 0.000000 20 C 1.407277 2.167332 2.396055 3.393490 0.000000 21 H 2.164851 2.497008 3.381191 4.294742 1.085996 22 C 2.399818 3.384744 2.710602 3.791299 1.388888 23 H 3.391311 4.291523 3.783986 4.855207 2.159176 21 22 23 21 H 0.000000 22 C 2.159817 0.000000 23 H 2.506968 1.088313 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345043 0.051224 0.368882 2 6 0 -0.634008 -0.755568 -0.955914 3 6 0 -0.621188 0.641734 -1.047078 4 1 0 -2.191138 0.114136 1.453655 5 1 0 -0.418917 -1.508524 -1.692518 6 1 0 -0.329595 1.316094 -1.826307 7 1 0 -3.391224 0.050558 0.034660 8 8 0 -1.667834 1.170101 -0.265971 9 8 0 -1.709892 -1.154773 -0.127425 10 6 0 0.697001 -0.691414 1.475225 11 6 0 0.725777 0.846316 1.398510 12 1 0 -0.288481 -1.042075 1.840321 13 1 0 1.438887 -1.039884 2.224237 14 1 0 -0.259909 1.274661 1.667836 15 1 0 1.440268 1.242913 2.150040 16 6 0 1.982930 -0.773024 -0.676859 17 1 0 2.552300 -1.370933 -1.380354 18 6 0 1.029870 -1.351995 0.159065 19 1 0 0.836921 -2.424395 0.128912 20 6 0 2.028043 0.632119 -0.739837 21 1 0 2.630972 1.122028 -1.498687 22 6 0 1.137283 1.354033 0.043998 23 1 0 0.997725 2.422235 -0.110575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8916342 1.1049194 1.0320646 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 383.6889195870 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: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998401 0.054107 -0.002350 0.016207 Ang= 6.48 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) = -0.527936237694E-02 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582005 0.000104291 -0.000309774 2 6 0.001714779 -0.002373418 0.000939907 3 6 0.000130861 0.003005357 0.002568342 4 1 0.000274824 0.000080185 -0.000044767 5 1 -0.000001001 -0.000314792 -0.000170342 6 1 -0.000218759 0.000140010 -0.000552851 7 1 -0.000039163 0.000065031 -0.000058067 8 8 -0.000891478 0.000302690 0.000029135 9 8 -0.000732247 -0.000081732 0.000225732 10 6 -0.000402056 -0.000432892 0.000185452 11 6 -0.000063201 0.000558515 0.000119393 12 1 -0.000056101 -0.000304729 -0.000299711 13 1 -0.000083340 -0.000004776 0.000090429 14 1 -0.000782513 -0.000402259 0.000656744 15 1 0.000113349 0.000033446 -0.000121412 16 6 0.001210557 0.002347122 -0.000406635 17 1 0.000075698 0.000063865 0.000160031 18 6 -0.001788210 0.000217870 -0.000444998 19 1 0.000685340 -0.000373958 0.000079081 20 6 0.001734074 -0.002175588 -0.000568272 21 1 0.000055753 -0.000042437 0.000085032 22 6 -0.000425217 -0.000658658 -0.002280378 23 1 0.000070054 0.000246855 0.000117928 ------------------------------------------------------------------- Cartesian Forces: Max 0.003005357 RMS 0.000892613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002733935 RMS 0.000478476 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06567 0.00072 0.00125 0.00234 0.00311 Eigenvalues --- 0.00633 0.01041 0.01098 0.01127 0.01262 Eigenvalues --- 0.01354 0.01711 0.01867 0.01936 0.02201 Eigenvalues --- 0.02406 0.02539 0.02644 0.02859 0.02940 Eigenvalues --- 0.03255 0.03384 0.03810 0.03949 0.04239 Eigenvalues --- 0.04366 0.04489 0.04872 0.05095 0.05900 Eigenvalues --- 0.07062 0.07474 0.09588 0.09941 0.10370 Eigenvalues --- 0.10577 0.11143 0.11357 0.12641 0.13997 Eigenvalues --- 0.16861 0.18767 0.20153 0.21459 0.23119 Eigenvalues --- 0.23505 0.24552 0.25454 0.26138 0.26346 Eigenvalues --- 0.26435 0.27066 0.27915 0.28046 0.28383 Eigenvalues --- 0.28531 0.31523 0.36020 0.37360 0.41665 Eigenvalues --- 0.54160 0.56556 0.65213 Eigenvectors required to have negative eigenvalues: R8 D21 D20 D23 D90 1 0.51295 -0.23608 0.19152 -0.19096 0.17520 D92 D108 D42 D106 D43 1 0.16796 -0.16151 0.15838 -0.15798 0.15589 RFO step: Lambda0=6.213021691D-05 Lambda=-3.54175576D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01449312 RMS(Int)= 0.00018294 Iteration 2 RMS(Cart)= 0.00020067 RMS(Int)= 0.00010814 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07386 -0.00001 0.00000 0.00038 0.00039 2.07425 R2 2.07543 0.00006 0.00000 -0.00042 -0.00042 2.07501 R3 2.74729 -0.00006 0.00000 -0.00168 -0.00163 2.74566 R4 2.74119 0.00040 0.00000 0.00262 0.00253 2.74372 R5 2.64624 0.00273 0.00000 0.00146 0.00144 2.64768 R6 2.03160 0.00033 0.00000 -0.00192 -0.00192 2.02968 R7 2.67467 0.00055 0.00000 -0.00284 -0.00300 2.67167 R8 3.94921 -0.00028 0.00000 0.07749 0.07740 4.02661 R9 2.02385 0.00042 0.00000 0.00368 0.00368 2.02753 R10 2.66228 -0.00036 0.00000 0.00369 0.00369 2.66597 R11 4.27030 0.00012 0.00000 0.01567 0.01569 4.28599 R12 4.27694 0.00017 0.00000 -0.00895 -0.00894 4.26800 R13 4.52462 -0.00090 0.00000 0.00366 0.00369 4.52831 R14 4.59213 -0.00049 0.00000 -0.03660 -0.03670 4.55542 R15 2.91001 0.00048 0.00000 0.00205 0.00205 2.91206 R16 2.09362 0.00017 0.00000 0.00072 0.00076 2.09438 R17 2.09823 0.00001 0.00000 -0.00003 -0.00003 2.09820 R18 2.85308 0.00011 0.00000 -0.00385 -0.00364 2.84944 R19 2.09376 0.00128 0.00000 0.00172 0.00182 2.09558 R20 2.09801 0.00000 0.00000 -0.00010 -0.00010 2.09791 R21 2.84202 0.00216 0.00000 0.00589 0.00589 2.84791 R22 2.04979 -0.00010 0.00000 0.00084 0.00084 2.05064 R23 2.63364 0.00150 0.00000 -0.00389 -0.00389 2.62975 R24 2.65937 -0.00244 0.00000 -0.00211 -0.00207 2.65730 R25 2.05987 0.00025 0.00000 -0.00015 -0.00015 2.05972 R26 2.05223 -0.00005 0.00000 -0.00084 -0.00084 2.05139 R27 2.62462 0.00086 0.00000 0.00152 0.00156 2.62618 R28 2.05661 0.00022 0.00000 0.00190 0.00190 2.05852 A1 2.02020 0.00031 0.00000 0.00368 0.00371 2.02390 A2 1.89885 -0.00027 0.00000 -0.00181 -0.00179 1.89706 A3 1.90123 -0.00039 0.00000 -0.00374 -0.00379 1.89743 A4 1.88736 -0.00016 0.00000 0.00087 0.00088 1.88824 A5 1.88859 0.00007 0.00000 0.00060 0.00062 1.88921 A6 1.86135 0.00048 0.00000 0.00021 0.00018 1.86153 A7 2.28157 0.00043 0.00000 0.01641 0.01595 2.29752 A8 1.90340 -0.00077 0.00000 0.00028 0.00033 1.90373 A9 1.88833 0.00035 0.00000 -0.00370 -0.00374 1.88459 A10 1.93435 0.00010 0.00000 0.00390 0.00370 1.93805 A11 1.57717 -0.00049 0.00000 -0.03787 -0.03756 1.53962 A12 1.78484 0.00068 0.00000 0.01186 0.01170 1.79654 A13 2.31606 -0.00018 0.00000 -0.00987 -0.01010 2.30596 A14 1.90851 0.00008 0.00000 -0.00042 -0.00051 1.90801 A15 1.94930 -0.00009 0.00000 -0.00563 -0.00587 1.94343 A16 1.83163 0.00014 0.00000 -0.00938 -0.00936 1.82227 A17 1.81584 -0.00015 0.00000 0.00203 0.00200 1.81784 A18 1.07891 0.00006 0.00000 -0.00146 -0.00155 1.07736 A19 1.87501 0.00010 0.00000 -0.00087 -0.00091 1.87410 A20 1.52561 0.00029 0.00000 -0.00290 -0.00294 1.52267 A21 1.59812 -0.00092 0.00000 -0.01726 -0.01735 1.58077 A22 1.87404 0.00010 0.00000 0.00056 0.00057 1.87461 A23 1.51127 0.00023 0.00000 0.01209 0.01217 1.52344 A24 1.58708 -0.00056 0.00000 -0.00971 -0.00985 1.57723 A25 1.92741 0.00015 0.00000 0.00394 0.00361 1.93102 A26 1.91189 0.00011 0.00000 -0.00062 -0.00048 1.91141 A27 1.97074 -0.00036 0.00000 -0.00128 -0.00134 1.96940 A28 1.84700 -0.00022 0.00000 -0.00149 -0.00148 1.84552 A29 1.92294 0.00042 0.00000 -0.00327 -0.00292 1.92001 A30 1.87910 -0.00010 0.00000 0.00267 0.00259 1.88168 A31 1.93620 -0.00046 0.00000 -0.00546 -0.00560 1.93059 A32 1.91242 0.00020 0.00000 -0.00049 -0.00042 1.91201 A33 1.96828 -0.00053 0.00000 0.00047 0.00042 1.96870 A34 1.84407 -0.00031 0.00000 0.00010 0.00013 1.84419 A35 1.90905 0.00130 0.00000 0.00981 0.00994 1.91899 A36 1.88912 -0.00018 0.00000 -0.00447 -0.00451 1.88462 A37 0.91810 0.00000 0.00000 0.00256 0.00247 0.92057 A38 2.13012 0.00025 0.00000 0.00753 0.00722 2.13734 A39 1.84225 0.00012 0.00000 0.02659 0.02656 1.86881 A40 0.92656 -0.00001 0.00000 -0.00049 -0.00048 0.92608 A41 2.13872 0.00007 0.00000 0.00982 0.00975 2.14846 A42 1.88590 0.00032 0.00000 -0.00111 -0.00113 1.88477 A43 2.11645 -0.00020 0.00000 -0.00165 -0.00168 2.11477 A44 2.09964 -0.00039 0.00000 -0.00210 -0.00210 2.09753 A45 2.05281 0.00058 0.00000 0.00475 0.00476 2.05757 A46 1.73625 -0.00069 0.00000 -0.03285 -0.03272 1.70353 A47 1.67689 0.00085 0.00000 -0.00183 -0.00174 1.67515 A48 1.69621 0.00026 0.00000 0.01591 0.01587 1.71208 A49 2.08505 0.00015 0.00000 0.00957 0.00929 2.09434 A50 1.99934 0.00018 0.00000 0.00322 0.00338 2.00271 A51 2.10967 -0.00054 0.00000 -0.00474 -0.00480 2.10487 A52 2.09382 0.00016 0.00000 0.00246 0.00243 2.09625 A53 2.06369 -0.00042 0.00000 -0.00368 -0.00362 2.06006 A54 2.11290 0.00021 0.00000 0.00116 0.00114 2.11404 A55 2.10401 0.00022 0.00000 -0.00262 -0.00281 2.10120 A56 2.00886 -0.00024 0.00000 -0.00443 -0.00448 2.00438 A57 2.10861 -0.00012 0.00000 -0.00141 -0.00148 2.10713 D1 2.59131 -0.00004 0.00000 -0.00633 -0.00627 2.58505 D2 -2.57348 0.00002 0.00000 -0.00889 -0.00896 -2.58244 D3 -1.56336 -0.00024 0.00000 -0.00402 -0.00391 -1.56727 D4 -0.44497 -0.00019 0.00000 -0.00658 -0.00661 -0.45158 D5 0.45933 -0.00004 0.00000 -0.00679 -0.00672 0.45261 D6 1.57772 0.00001 0.00000 -0.00936 -0.00942 1.56830 D7 1.99146 -0.00060 0.00000 -0.01445 -0.01455 1.97691 D8 0.40620 0.00028 0.00000 0.00453 0.00453 0.41073 D9 -2.08443 -0.00050 0.00000 -0.01048 -0.01053 -2.09496 D10 2.61349 0.00038 0.00000 0.00850 0.00855 2.62204 D11 -0.05675 -0.00025 0.00000 -0.00924 -0.00929 -0.06604 D12 -1.64202 0.00063 0.00000 0.00973 0.00979 -1.63223 D13 -1.97970 0.00052 0.00000 0.00658 0.00664 -1.97306 D14 -0.41046 0.00000 0.00000 0.00014 0.00009 -0.41037 D15 2.09379 0.00035 0.00000 0.00406 0.00412 2.09791 D16 -2.62016 -0.00017 0.00000 -0.00238 -0.00243 -2.62259 D17 0.06694 0.00026 0.00000 0.00265 0.00270 0.06964 D18 1.63618 -0.00027 0.00000 -0.00380 -0.00385 1.63233 D19 -0.09511 -0.00005 0.00000 0.06294 0.06311 -0.03200 D20 2.50508 -0.00050 0.00000 0.02544 0.02582 2.53090 D21 -2.58295 0.00045 0.00000 0.02629 0.02609 -2.55686 D22 0.01724 -0.00001 0.00000 -0.01121 -0.01120 0.00603 D23 1.77178 -0.00015 0.00000 0.01420 0.01418 1.78596 D24 -1.91122 -0.00060 0.00000 -0.02331 -0.02311 -1.93433 D25 -0.05281 -0.00013 0.00000 0.00515 0.00512 -0.04769 D26 -1.56632 -0.00020 0.00000 -0.00448 -0.00455 -1.57087 D27 -2.67870 0.00005 0.00000 -0.02913 -0.02905 -2.70775 D28 2.09097 -0.00002 0.00000 -0.03876 -0.03872 2.05225 D29 1.94388 0.00029 0.00000 0.00675 0.00665 1.95053 D30 0.43036 0.00022 0.00000 -0.00288 -0.00301 0.42735 D31 1.09496 -0.00042 0.00000 0.00770 0.00758 1.10254 D32 -1.02187 -0.00064 0.00000 0.00566 0.00543 -1.01643 D33 3.12770 -0.00032 0.00000 0.00766 0.00745 3.13514 D34 -2.85751 -0.00006 0.00000 0.00718 0.00742 -2.85008 D35 1.30885 -0.00028 0.00000 0.00514 0.00528 1.31413 D36 -0.82477 0.00004 0.00000 0.00713 0.00729 -0.81748 D37 -0.91276 -0.00001 0.00000 0.00334 0.00326 -0.90950 D38 -3.02958 -0.00023 0.00000 0.00129 0.00111 -3.02847 D39 1.11998 0.00009 0.00000 0.00329 0.00313 1.12310 D40 0.02535 0.00015 0.00000 0.01269 0.01271 0.03807 D41 1.55736 0.00016 0.00000 0.00424 0.00420 1.56156 D42 2.74715 -0.00025 0.00000 -0.01821 -0.01815 2.72899 D43 -2.00403 -0.00023 0.00000 -0.02667 -0.02666 -2.03070 D44 -0.32056 -0.00010 0.00000 0.00182 0.00177 -0.31879 D45 1.16977 -0.00013 0.00000 0.03559 0.03563 1.20540 D46 -2.03369 0.00013 0.00000 -0.00495 -0.00496 -2.03865 D47 -0.54336 0.00010 0.00000 0.02882 0.02890 -0.51446 D48 0.31460 0.00022 0.00000 0.00435 0.00436 0.31896 D49 -1.23672 -0.00017 0.00000 0.01373 0.01375 -1.22297 D50 2.05378 0.00046 0.00000 -0.00766 -0.00764 2.04614 D51 0.50246 0.00008 0.00000 0.00173 0.00176 0.50421 D52 -0.22883 -0.00017 0.00000 -0.00321 -0.00322 -0.23205 D53 1.82301 -0.00029 0.00000 0.00983 0.00976 1.83277 D54 -2.10299 -0.00031 0.00000 -0.00297 -0.00304 -2.10603 D55 -0.05114 -0.00043 0.00000 0.01008 0.00993 -0.04121 D56 0.23283 0.00002 0.00000 -0.00106 -0.00101 0.23182 D57 -1.83921 -0.00021 0.00000 0.00881 0.00892 -1.83030 D58 2.10645 0.00015 0.00000 0.00004 0.00002 2.10647 D59 0.03441 -0.00008 0.00000 0.00990 0.00995 0.04435 D60 -0.05658 0.00036 0.00000 0.03804 0.03792 -0.01866 D61 1.97284 -0.00017 0.00000 0.03467 0.03456 2.00740 D62 -2.20490 -0.00061 0.00000 0.02897 0.02883 -2.17608 D63 -2.08414 0.00047 0.00000 0.03793 0.03791 -2.04623 D64 -0.05472 -0.00005 0.00000 0.03456 0.03455 -0.02017 D65 2.05073 -0.00049 0.00000 0.02886 0.02882 2.07954 D66 2.10508 0.00075 0.00000 0.03581 0.03584 2.14092 D67 -2.14869 0.00023 0.00000 0.03244 0.03249 -2.11620 D68 -0.04324 -0.00021 0.00000 0.02674 0.02675 -0.01649 D69 0.52085 -0.00029 0.00000 -0.04470 -0.04478 0.47607 D70 1.48573 -0.00024 0.00000 -0.02727 -0.02741 1.45832 D71 2.58847 -0.00021 0.00000 -0.04423 -0.04432 2.54415 D72 -2.72984 -0.00016 0.00000 -0.02680 -0.02695 -2.75679 D73 -1.66814 -0.00024 0.00000 -0.04353 -0.04353 -1.71167 D74 -0.70326 -0.00019 0.00000 -0.02610 -0.02617 -0.72942 D75 -1.16238 -0.00038 0.00000 -0.00865 -0.00857 -1.17095 D76 0.62782 0.00024 0.00000 -0.02822 -0.02823 0.59959 D77 -2.95059 -0.00038 0.00000 -0.01096 -0.01089 -2.96148 D78 1.00174 -0.00013 0.00000 -0.00691 -0.00704 0.99470 D79 2.79194 0.00049 0.00000 -0.02648 -0.02670 2.76524 D80 -0.78647 -0.00013 0.00000 -0.00922 -0.00936 -0.79583 D81 3.00811 -0.00023 0.00000 -0.00890 -0.00889 2.99922 D82 -1.48488 0.00039 0.00000 -0.02847 -0.02855 -1.51343 D83 1.21989 -0.00023 0.00000 -0.01122 -0.01121 1.20868 D84 -0.43067 -0.00020 0.00000 -0.02059 -0.02055 -0.45123 D85 -1.42945 -0.00036 0.00000 -0.01917 -0.01907 -1.44852 D86 -2.50185 -0.00002 0.00000 -0.01717 -0.01719 -2.51903 D87 2.78257 -0.00018 0.00000 -0.01575 -0.01571 2.76686 D88 1.75142 -0.00028 0.00000 -0.01679 -0.01685 1.73458 D89 0.75265 -0.00044 0.00000 -0.01537 -0.01537 0.73729 D90 -0.55297 -0.00031 0.00000 -0.01843 -0.01851 -0.57148 D91 2.95582 0.00011 0.00000 0.00597 0.00591 2.96173 D92 -2.71634 -0.00030 0.00000 -0.01898 -0.01897 -2.73530 D93 0.79246 0.00012 0.00000 0.00542 0.00545 0.79791 D94 1.56575 -0.00052 0.00000 -0.02184 -0.02188 1.54387 D95 -1.20864 -0.00011 0.00000 0.00256 0.00254 -1.20610 D96 -1.77727 -0.00057 0.00000 -0.02584 -0.02580 -1.80307 D97 2.68203 -0.00031 0.00000 0.01149 0.01152 2.69355 D98 0.00534 0.00015 0.00000 -0.00921 -0.00920 -0.00386 D99 1.18395 -0.00063 0.00000 -0.01977 -0.01974 1.16422 D100 -0.63994 -0.00037 0.00000 0.01756 0.01758 -0.62236 D101 2.96656 0.00009 0.00000 -0.00314 -0.00314 2.96342 D102 0.00553 -0.00007 0.00000 -0.00348 -0.00346 0.00208 D103 2.97787 -0.00035 0.00000 -0.00377 -0.00370 2.97417 D104 -2.95750 -0.00003 0.00000 -0.00953 -0.00949 -2.96700 D105 0.01483 -0.00030 0.00000 -0.00981 -0.00973 0.00510 D106 0.59880 0.00054 0.00000 0.00822 0.00823 0.60703 D107 -2.93102 0.00008 0.00000 -0.01824 -0.01828 -2.94929 D108 -2.71399 0.00025 0.00000 0.00805 0.00811 -2.70588 D109 0.03939 -0.00020 0.00000 -0.01840 -0.01840 0.02099 Item Value Threshold Converged? Maximum Force 0.002734 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.086152 0.001800 NO RMS Displacement 0.014554 0.001200 NO Predicted change in Energy=-1.552905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363612 -0.004284 0.346512 2 6 0 -0.621817 -0.703467 -0.999714 3 6 0 -0.628006 0.697608 -1.002850 4 1 0 -2.216822 -0.003351 1.434299 5 1 0 -0.362602 -1.417661 -1.758887 6 1 0 -0.353326 1.416774 -1.750185 7 1 0 -3.406271 -0.004770 0.002172 8 8 0 -1.701530 1.161401 -0.213723 9 8 0 -1.699893 -1.168519 -0.212139 10 6 0 0.695745 -0.769889 1.434195 11 6 0 0.692853 0.771098 1.437906 12 1 0 -0.292688 -1.163149 1.745121 13 1 0 1.419079 -1.141269 2.190287 14 1 0 -0.303420 1.158957 1.732413 15 1 0 1.399132 1.142060 2.209933 16 6 0 2.024387 -0.700568 -0.696121 17 1 0 2.621642 -1.245454 -1.419956 18 6 0 1.085376 -1.351187 0.098563 19 1 0 0.929028 -2.425857 0.005571 20 6 0 2.029671 0.705594 -0.690508 21 1 0 2.630192 1.250742 -1.412042 22 6 0 1.102137 1.359023 0.111998 23 1 0 0.944473 2.432880 0.019318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309769 0.000000 3 C 2.307761 1.401093 0.000000 4 H 1.097647 2.993096 2.992553 0.000000 5 H 3.230229 1.074061 2.261945 3.954091 0.000000 6 H 3.233697 2.265109 1.072921 3.953519 2.834464 7 H 1.098047 3.040582 3.036801 1.861660 3.789658 8 O 1.452941 2.293751 1.410772 2.082822 3.291173 9 O 1.451915 1.413788 2.292727 2.082208 2.059817 10 C 3.335996 2.768446 3.137683 3.011748 3.425708 11 C 3.336815 3.137625 2.776214 3.010978 4.015487 12 H 2.754596 2.802455 3.335597 2.268046 3.513935 13 H 4.359013 3.812221 4.215229 3.884089 4.341285 14 H 2.741941 3.321825 2.792824 2.258526 4.339543 15 H 4.352549 4.218061 3.824762 3.871524 5.040576 16 C 4.563598 2.663563 3.013996 4.797150 2.709504 17 H 5.432649 3.315174 3.809158 5.753288 3.008362 18 C 3.710949 2.130789 2.889005 3.808591 2.356094 19 H 4.101431 2.526330 3.632810 4.219736 2.407920 20 C 4.569494 3.018518 2.675981 4.801053 3.372332 21 H 5.441110 3.816347 3.330052 5.759162 4.024611 22 C 3.731624 2.908915 2.161886 3.823615 3.654537 23 H 4.121923 3.650803 2.555129 4.234522 4.438144 6 7 8 9 10 6 H 0.000000 7 H 3.796316 0.000000 8 O 2.059997 2.076706 0.000000 9 O 3.295841 2.076527 2.329921 0.000000 10 C 4.002790 4.411647 3.491767 2.934008 0.000000 11 C 3.416916 4.412043 2.934839 3.494280 1.540994 12 H 4.344750 3.751548 3.350438 2.410627 1.108299 13 H 5.021188 5.418808 4.562866 3.937052 1.110320 14 H 3.492485 3.738406 2.396280 3.338946 2.192650 15 H 4.339253 5.411222 3.935554 4.561706 2.179925 16 C 3.353760 5.519401 4.193100 3.784637 2.511641 17 H 4.005864 6.316445 5.092913 4.487807 3.475834 18 C 3.626202 4.690098 3.765297 2.808492 1.507857 19 H 4.415080 4.965530 4.453801 2.922247 2.199458 20 C 2.703215 5.525748 3.789056 4.201284 2.910460 21 H 3.007206 6.325756 4.495304 5.103158 3.990752 22 C 2.364198 4.711447 2.829434 3.787467 2.538824 23 H 2.418242 4.987124 2.944876 4.473960 3.510195 11 12 13 14 15 11 C 0.000000 12 H 2.192483 0.000000 13 H 2.179593 1.768841 0.000000 14 H 1.108931 2.322166 2.909930 0.000000 15 H 1.110166 2.896946 2.283501 1.768331 0.000000 16 C 2.914250 3.397423 2.981940 3.843734 3.497338 17 H 3.994257 4.303233 3.806687 4.926927 4.513408 18 C 2.540080 2.155359 2.128552 3.301370 3.282165 19 H 3.511108 2.472459 2.581336 4.165549 4.220218 20 C 2.514264 3.849396 3.476019 3.394024 3.000106 21 H 3.479302 4.933333 4.490577 4.301407 3.827012 22 C 1.507051 3.312700 3.266680 2.154382 2.129932 23 H 2.199369 4.176169 4.208669 2.472814 2.582968 16 17 18 19 20 16 C 0.000000 17 H 1.085151 0.000000 18 C 1.391606 2.162682 0.000000 19 H 2.160741 2.508072 1.089958 0.000000 20 C 1.406184 2.165436 2.396805 3.391449 0.000000 21 H 2.164983 2.496222 3.382072 4.291965 1.085551 22 C 2.396980 3.382170 2.710294 3.790330 1.389713 23 H 3.390658 4.291217 3.787518 4.858780 2.159866 21 22 23 21 H 0.000000 22 C 2.160873 0.000000 23 H 2.507566 1.089319 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360276 0.011820 0.362253 2 6 0 -0.629610 -0.713436 -0.984534 3 6 0 -0.629384 0.687486 -1.006414 4 1 0 -2.207125 0.026618 1.449062 5 1 0 -0.378121 -1.438924 -1.735552 6 1 0 -0.355779 1.395300 -1.764898 7 1 0 -3.404921 0.011596 0.023988 8 8 0 -1.696134 1.166801 -0.217377 9 8 0 -1.705188 -1.162871 -0.184573 10 6 0 0.701840 -0.753446 1.442385 11 6 0 0.706046 0.787450 1.425457 12 1 0 -0.286553 -1.137891 1.764267 13 1 0 1.427870 -1.118052 2.199190 14 1 0 -0.286696 1.183862 1.720496 15 1 0 1.418523 1.165404 2.188343 16 6 0 2.018308 -0.718834 -0.696319 17 1 0 2.608813 -1.276136 -1.416229 18 6 0 1.080982 -1.354371 0.112433 19 1 0 0.919161 -2.429447 0.034761 20 6 0 2.030083 0.687238 -0.709585 21 1 0 2.628871 1.219874 -1.441824 22 6 0 1.110267 1.355668 0.089441 23 1 0 0.956996 2.428913 -0.016710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8997723 1.0965685 1.0220780 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 383.2938165698 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: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 -0.021578 0.001664 -0.006478 Ang= -2.59 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) = -0.542372578286E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082783 -0.000060329 -0.000009467 2 6 -0.000528772 0.000670078 -0.000295073 3 6 -0.000019962 -0.000639275 -0.000336624 4 1 -0.000125113 0.000043352 0.000048224 5 1 0.000010093 0.000055670 0.000065621 6 1 -0.000040337 -0.000031755 0.000020854 7 1 0.000011755 -0.000016356 -0.000015473 8 8 0.000066088 -0.000036567 0.000112445 9 8 0.000312037 0.000020779 0.000031121 10 6 0.000048540 0.000010825 0.000147905 11 6 0.000039576 0.000023281 -0.000041268 12 1 -0.000065896 0.000045629 -0.000121401 13 1 -0.000032304 -0.000005039 0.000047403 14 1 0.000099401 -0.000037365 -0.000145124 15 1 0.000055653 0.000004269 -0.000047086 16 6 -0.000444829 -0.000618560 0.000181337 17 1 -0.000021500 -0.000016569 -0.000024416 18 6 0.000753720 0.000024782 0.000075846 19 1 -0.000158004 0.000089488 -0.000081498 20 6 -0.000167633 0.000577794 0.000235434 21 1 -0.000011703 0.000004682 -0.000019347 22 6 0.000163588 -0.000072023 0.000186172 23 1 -0.000027183 -0.000036789 -0.000015582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753720 RMS 0.000218784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590000 RMS 0.000088540 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06737 0.00046 0.00129 0.00212 0.00276 Eigenvalues --- 0.00589 0.01045 0.01096 0.01135 0.01294 Eigenvalues --- 0.01354 0.01711 0.01868 0.01937 0.02216 Eigenvalues --- 0.02409 0.02541 0.02647 0.02860 0.02943 Eigenvalues --- 0.03258 0.03390 0.03826 0.03966 0.04243 Eigenvalues --- 0.04374 0.04492 0.04873 0.05101 0.05979 Eigenvalues --- 0.07051 0.07492 0.09620 0.09940 0.10364 Eigenvalues --- 0.10579 0.11149 0.11401 0.12640 0.13992 Eigenvalues --- 0.16865 0.18772 0.20157 0.21474 0.23124 Eigenvalues --- 0.23509 0.24563 0.25453 0.26138 0.26347 Eigenvalues --- 0.26435 0.27068 0.27915 0.28048 0.28384 Eigenvalues --- 0.28532 0.31545 0.36039 0.37364 0.41808 Eigenvalues --- 0.54205 0.56558 0.65252 Eigenvectors required to have negative eigenvalues: R8 D21 D20 D23 D90 1 -0.53637 0.22831 -0.20533 0.18209 -0.17058 D28 D92 D43 D42 D108 1 0.16171 -0.16124 -0.15763 -0.15760 0.15723 RFO step: Lambda0=4.713164900D-06 Lambda=-4.12568914D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01163932 RMS(Int)= 0.00018666 Iteration 2 RMS(Cart)= 0.00017053 RMS(Int)= 0.00010096 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07425 -0.00003 0.00000 0.00013 0.00001 2.07426 R2 2.07501 -0.00001 0.00000 0.00029 0.00029 2.07530 R3 2.74566 -0.00008 0.00000 -0.00236 -0.00249 2.74317 R4 2.74372 -0.00008 0.00000 0.00241 0.00223 2.74596 R5 2.64768 -0.00059 0.00000 -0.00013 -0.00008 2.64760 R6 2.02968 -0.00008 0.00000 -0.00263 -0.00263 2.02705 R7 2.67167 -0.00013 0.00000 -0.00681 -0.00681 2.66486 R8 4.02661 0.00030 0.00000 0.06536 0.06520 4.09181 R9 2.02753 -0.00005 0.00000 0.00249 0.00249 2.03002 R10 2.66597 0.00005 0.00000 0.00718 0.00716 2.67314 R11 4.28599 -0.00004 0.00000 -0.01415 -0.01407 4.27191 R12 4.26800 0.00003 0.00000 0.02787 0.02793 4.29593 R13 4.52831 0.00014 0.00000 0.01907 0.01912 4.54744 R14 4.55542 0.00002 0.00000 -0.03783 -0.03769 4.51773 R15 2.91206 -0.00005 0.00000 -0.00016 -0.00029 2.91176 R16 2.09438 -0.00005 0.00000 0.00099 0.00102 2.09541 R17 2.09820 0.00001 0.00000 -0.00066 -0.00066 2.09754 R18 2.84944 0.00003 0.00000 -0.00178 -0.00179 2.84764 R19 2.09558 -0.00009 0.00000 -0.00171 -0.00168 2.09390 R20 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 R21 2.84791 -0.00031 0.00000 0.00183 0.00178 2.84969 R22 2.05064 0.00001 0.00000 0.00084 0.00084 2.05148 R23 2.62975 -0.00048 0.00000 -0.00397 -0.00392 2.62583 R24 2.65730 0.00048 0.00000 0.00040 0.00052 2.65782 R25 2.05972 -0.00006 0.00000 -0.00160 -0.00160 2.05812 R26 2.05139 0.00001 0.00000 -0.00094 -0.00094 2.05045 R27 2.62618 -0.00029 0.00000 0.00455 0.00460 2.63078 R28 2.05852 -0.00003 0.00000 0.00136 0.00136 2.05987 A1 2.02390 -0.00005 0.00000 -0.00160 -0.00162 2.02229 A2 1.89706 0.00005 0.00000 0.00175 0.00176 1.89882 A3 1.89743 0.00006 0.00000 0.00053 0.00052 1.89795 A4 1.88824 0.00001 0.00000 0.00087 0.00087 1.88911 A5 1.88921 0.00001 0.00000 -0.00149 -0.00147 1.88774 A6 1.86153 -0.00008 0.00000 0.00005 0.00003 1.86156 A7 2.29752 -0.00006 0.00000 0.00889 0.00850 2.30602 A8 1.90373 0.00012 0.00000 0.00529 0.00522 1.90895 A9 1.88459 0.00001 0.00000 -0.00886 -0.00888 1.87571 A10 1.93805 -0.00003 0.00000 0.00748 0.00713 1.94518 A11 1.53962 0.00005 0.00000 -0.01822 -0.01807 1.52155 A12 1.79654 -0.00015 0.00000 -0.01042 -0.01048 1.78605 A13 2.30596 0.00000 0.00000 -0.01134 -0.01172 2.29424 A14 1.90801 0.00002 0.00000 -0.00520 -0.00530 1.90271 A15 1.94343 0.00000 0.00000 -0.00546 -0.00599 1.93744 A16 1.82227 -0.00002 0.00000 -0.01031 -0.01025 1.81202 A17 1.81784 0.00000 0.00000 -0.00166 -0.00166 1.81619 A18 1.07736 -0.00003 0.00000 -0.00242 -0.00245 1.07491 A19 1.87410 -0.00003 0.00000 0.00095 0.00100 1.87510 A20 1.52267 -0.00003 0.00000 0.00333 0.00333 1.52601 A21 1.58077 0.00012 0.00000 0.00102 0.00100 1.58177 A22 1.87461 -0.00002 0.00000 -0.00030 -0.00031 1.87431 A23 1.52344 -0.00003 0.00000 0.00040 0.00040 1.52384 A24 1.57723 0.00013 0.00000 0.00885 0.00886 1.58609 A25 1.93102 0.00002 0.00000 -0.00064 -0.00083 1.93019 A26 1.91141 0.00001 0.00000 0.00141 0.00150 1.91291 A27 1.96940 -0.00002 0.00000 -0.00106 -0.00112 1.96827 A28 1.84552 0.00000 0.00000 0.00015 0.00016 1.84568 A29 1.92001 -0.00005 0.00000 -0.00440 -0.00419 1.91583 A30 1.88168 0.00005 0.00000 0.00480 0.00474 1.88643 A31 1.93059 -0.00003 0.00000 0.00021 0.00007 1.93066 A32 1.91201 0.00000 0.00000 0.00018 0.00026 1.91227 A33 1.96870 0.00009 0.00000 0.00045 0.00030 1.96900 A34 1.84419 0.00007 0.00000 0.00322 0.00321 1.84741 A35 1.91899 -0.00009 0.00000 -0.00181 -0.00158 1.91740 A36 1.88462 -0.00004 0.00000 -0.00212 -0.00211 1.88251 A37 0.92057 0.00000 0.00000 0.00690 0.00684 0.92741 A38 2.13734 0.00002 0.00000 0.01536 0.01516 2.15250 A39 1.86881 0.00003 0.00000 0.01864 0.01854 1.88736 A40 0.92608 -0.00003 0.00000 -0.00510 -0.00513 0.92095 A41 2.14846 0.00005 0.00000 -0.01062 -0.01085 2.13761 A42 1.88477 0.00004 0.00000 -0.01786 -0.01792 1.86685 A43 2.11477 -0.00001 0.00000 -0.00057 -0.00057 2.11420 A44 2.09753 0.00003 0.00000 -0.00116 -0.00116 2.09637 A45 2.05757 -0.00001 0.00000 0.00220 0.00220 2.05977 A46 1.70353 0.00005 0.00000 -0.01399 -0.01392 1.68961 A47 1.67515 -0.00004 0.00000 -0.01703 -0.01696 1.65819 A48 1.71208 -0.00009 0.00000 -0.00104 -0.00103 1.71105 A49 2.09434 0.00000 0.00000 0.00821 0.00787 2.10221 A50 2.00271 0.00000 0.00000 0.00188 0.00174 2.00445 A51 2.10487 0.00004 0.00000 0.00368 0.00355 2.10842 A52 2.09625 0.00001 0.00000 0.00183 0.00182 2.09807 A53 2.06006 -0.00002 0.00000 -0.00358 -0.00357 2.05649 A54 2.11404 0.00001 0.00000 0.00105 0.00104 2.11508 A55 2.10120 0.00000 0.00000 -0.00809 -0.00844 2.09276 A56 2.00438 0.00000 0.00000 -0.00197 -0.00208 2.00230 A57 2.10713 0.00002 0.00000 -0.00229 -0.00242 2.10471 D1 2.58505 0.00000 0.00000 -0.00019 -0.00018 2.58487 D2 -2.58244 -0.00003 0.00000 -0.00458 -0.00460 -2.58705 D3 -1.56727 0.00002 0.00000 0.00120 0.00122 -1.56605 D4 -0.45158 -0.00001 0.00000 -0.00319 -0.00320 -0.45478 D5 0.45261 -0.00002 0.00000 0.00249 0.00249 0.45510 D6 1.56830 -0.00005 0.00000 -0.00190 -0.00193 1.56637 D7 1.97691 0.00012 0.00000 0.00606 0.00605 1.98296 D8 0.41073 0.00000 0.00000 0.00399 0.00400 0.41473 D9 -2.09496 0.00009 0.00000 0.00580 0.00579 -2.08917 D10 2.62204 -0.00002 0.00000 0.00373 0.00374 2.62579 D11 -0.06604 0.00007 0.00000 0.00452 0.00453 -0.06151 D12 -1.63223 -0.00005 0.00000 0.00245 0.00248 -1.62974 D13 -1.97306 -0.00010 0.00000 -0.01498 -0.01500 -1.98805 D14 -0.41037 0.00002 0.00000 -0.00555 -0.00556 -0.41593 D15 2.09791 -0.00009 0.00000 -0.01233 -0.01234 2.08557 D16 -2.62259 0.00004 0.00000 -0.00291 -0.00291 -2.62549 D17 0.06964 -0.00006 0.00000 -0.01263 -0.01265 0.05700 D18 1.63233 0.00007 0.00000 -0.00321 -0.00321 1.62912 D19 -0.03200 0.00002 0.00000 0.07834 0.07836 0.04636 D20 2.53090 0.00008 0.00000 0.03070 0.03091 2.56181 D21 -2.55686 -0.00004 0.00000 0.03407 0.03386 -2.52300 D22 0.00603 0.00001 0.00000 -0.01356 -0.01359 -0.00755 D23 1.78596 0.00007 0.00000 0.04804 0.04794 1.83390 D24 -1.93433 0.00013 0.00000 0.00041 0.00049 -1.93384 D25 -0.04769 0.00002 0.00000 0.01620 0.01626 -0.03142 D26 -1.57087 0.00001 0.00000 0.01301 0.01307 -1.55780 D27 -2.70775 0.00000 0.00000 -0.01905 -0.01909 -2.72684 D28 2.05225 -0.00001 0.00000 -0.02225 -0.02228 2.02997 D29 1.95053 0.00001 0.00000 0.00327 0.00324 1.95377 D30 0.42735 0.00000 0.00000 0.00007 0.00005 0.42740 D31 1.10254 0.00006 0.00000 -0.00065 -0.00058 1.10196 D32 -1.01643 0.00006 0.00000 -0.00249 -0.00250 -1.01893 D33 3.13514 0.00005 0.00000 -0.00209 -0.00209 3.13306 D34 -2.85008 0.00002 0.00000 -0.00098 -0.00089 -2.85097 D35 1.31413 0.00002 0.00000 -0.00282 -0.00280 1.31133 D36 -0.81748 0.00001 0.00000 -0.00242 -0.00239 -0.81987 D37 -0.90950 -0.00001 0.00000 0.00187 0.00190 -0.90760 D38 -3.02847 -0.00001 0.00000 0.00002 -0.00001 -3.02848 D39 1.12310 -0.00002 0.00000 0.00043 0.00040 1.12350 D40 0.03807 -0.00005 0.00000 0.00543 0.00540 0.04347 D41 1.56156 -0.00004 0.00000 0.00923 0.00920 1.57076 D42 2.72899 0.00000 0.00000 -0.03378 -0.03381 2.69518 D43 -2.03070 0.00000 0.00000 -0.02997 -0.03001 -2.06071 D44 -0.31879 0.00003 0.00000 -0.00293 -0.00295 -0.32174 D45 1.20540 0.00005 0.00000 0.01613 0.01625 1.22166 D46 -2.03865 0.00002 0.00000 -0.00579 -0.00582 -2.04447 D47 -0.51446 0.00004 0.00000 0.01326 0.01338 -0.50108 D48 0.31896 -0.00001 0.00000 0.00157 0.00157 0.32053 D49 -1.22297 -0.00001 0.00000 0.02220 0.02206 -1.20091 D50 2.04614 -0.00003 0.00000 -0.00984 -0.00979 2.03635 D51 0.50421 -0.00003 0.00000 0.01079 0.01070 0.51491 D52 -0.23205 0.00000 0.00000 -0.00140 -0.00140 -0.23345 D53 1.83277 0.00004 0.00000 -0.00238 -0.00241 1.83036 D54 -2.10603 0.00004 0.00000 -0.00229 -0.00234 -2.10837 D55 -0.04121 0.00008 0.00000 -0.00326 -0.00335 -0.04456 D56 0.23182 -0.00002 0.00000 0.00253 0.00253 0.23434 D57 -1.83030 -0.00003 0.00000 -0.00337 -0.00343 -1.83373 D58 2.10647 -0.00004 0.00000 0.00180 0.00181 2.10828 D59 0.04435 -0.00006 0.00000 -0.00409 -0.00415 0.04021 D60 -0.01866 -0.00001 0.00000 0.04377 0.04376 0.02509 D61 2.00740 0.00006 0.00000 0.04791 0.04786 2.05526 D62 -2.17608 0.00007 0.00000 0.04565 0.04556 -2.13051 D63 -2.04623 -0.00003 0.00000 0.04312 0.04315 -2.00307 D64 -0.02017 0.00005 0.00000 0.04726 0.04726 0.02709 D65 2.07954 0.00005 0.00000 0.04500 0.04496 2.12450 D66 2.14092 -0.00008 0.00000 0.03675 0.03684 2.17776 D67 -2.11620 -0.00001 0.00000 0.04089 0.04094 -2.07526 D68 -0.01649 0.00000 0.00000 0.03863 0.03864 0.02215 D69 0.47607 -0.00002 0.00000 -0.02992 -0.03008 0.44599 D70 1.45832 -0.00001 0.00000 -0.01214 -0.01211 1.44620 D71 2.54415 0.00000 0.00000 -0.02848 -0.02864 2.51551 D72 -2.75679 0.00001 0.00000 -0.01071 -0.01067 -2.76746 D73 -1.71167 0.00003 0.00000 -0.02494 -0.02506 -1.73673 D74 -0.72942 0.00004 0.00000 -0.00716 -0.00709 -0.73651 D75 -1.17095 0.00001 0.00000 -0.00402 -0.00394 -1.17489 D76 0.59959 -0.00001 0.00000 -0.03069 -0.03069 0.56890 D77 -2.96148 0.00008 0.00000 0.00373 0.00378 -2.95770 D78 0.99470 -0.00002 0.00000 -0.00894 -0.00897 0.98573 D79 2.76524 -0.00004 0.00000 -0.03561 -0.03572 2.72952 D80 -0.79583 0.00006 0.00000 -0.00119 -0.00124 -0.79707 D81 2.99922 -0.00002 0.00000 -0.00841 -0.00838 2.99084 D82 -1.51343 -0.00004 0.00000 -0.03508 -0.03513 -1.54856 D83 1.20868 0.00005 0.00000 -0.00067 -0.00065 1.20803 D84 -0.45123 0.00004 0.00000 -0.02836 -0.02826 -0.47949 D85 -1.44852 0.00005 0.00000 -0.01252 -0.01256 -1.46108 D86 -2.51903 0.00001 0.00000 -0.03055 -0.03048 -2.54951 D87 2.76686 0.00002 0.00000 -0.01471 -0.01477 2.75209 D88 1.73458 0.00007 0.00000 -0.02893 -0.02897 1.70561 D89 0.73729 0.00008 0.00000 -0.01309 -0.01326 0.72402 D90 -0.57148 0.00002 0.00000 -0.03551 -0.03553 -0.60702 D91 2.96173 -0.00003 0.00000 -0.00238 -0.00244 2.95929 D92 -2.73530 0.00006 0.00000 -0.03475 -0.03464 -2.76994 D93 0.79791 0.00002 0.00000 -0.00162 -0.00155 0.79636 D94 1.54387 0.00005 0.00000 -0.03645 -0.03647 1.50740 D95 -1.20610 0.00000 0.00000 -0.00332 -0.00337 -1.20948 D96 -1.80307 0.00007 0.00000 -0.01188 -0.01191 -1.81497 D97 2.69355 0.00004 0.00000 0.01314 0.01320 2.70674 D98 -0.00386 -0.00005 0.00000 -0.02297 -0.02299 -0.02685 D99 1.16422 0.00009 0.00000 -0.00891 -0.00892 1.15529 D100 -0.62236 0.00006 0.00000 0.01611 0.01618 -0.60618 D101 2.96342 -0.00003 0.00000 -0.01999 -0.02001 2.94342 D102 0.00208 0.00002 0.00000 -0.00532 -0.00533 -0.00325 D103 2.97417 -0.00001 0.00000 -0.00980 -0.00978 2.96438 D104 -2.96700 0.00000 0.00000 -0.00832 -0.00834 -2.97533 D105 0.00510 -0.00002 0.00000 -0.01280 -0.01280 -0.00770 D106 0.60703 -0.00001 0.00000 0.02109 0.02104 0.62807 D107 -2.94929 0.00004 0.00000 -0.01404 -0.01405 -2.96334 D108 -2.70588 -0.00003 0.00000 0.01664 0.01661 -2.68927 D109 0.02099 0.00001 0.00000 -0.01849 -0.01848 0.00251 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.049985 0.001800 NO RMS Displacement 0.011661 0.001200 NO Predicted change in Energy=-1.943502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360005 0.001927 0.346383 2 6 0 -0.625357 -0.693243 -1.007391 3 6 0 -0.618312 0.707755 -0.997880 4 1 0 -2.220646 -0.003975 1.435136 5 1 0 -0.349937 -1.409058 -1.757309 6 1 0 -0.367583 1.422805 -1.759346 7 1 0 -3.400998 0.003067 -0.003436 8 8 0 -1.694507 1.168733 -0.203972 9 8 0 -1.694580 -1.161078 -0.215864 10 6 0 0.694746 -0.775239 1.438701 11 6 0 0.696291 0.765598 1.437959 12 1 0 -0.302627 -1.164086 1.727797 13 1 0 1.398997 -1.147940 2.211459 14 1 0 -0.291851 1.156932 1.751323 15 1 0 1.422249 1.136999 2.191297 16 6 0 2.028837 -0.702935 -0.691723 17 1 0 2.629304 -1.245507 -1.415307 18 6 0 1.104517 -1.359601 0.111531 19 1 0 0.944319 -2.432518 0.014876 20 6 0 2.019960 0.703489 -0.695012 21 1 0 2.615006 1.251541 -1.418128 22 6 0 1.077884 1.349309 0.100908 23 1 0 0.918022 2.423736 0.010163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307589 0.000000 3 C 2.310570 1.401049 0.000000 4 H 1.097652 2.997662 2.998934 0.000000 5 H 3.233693 1.072671 2.264874 3.957969 0.000000 6 H 3.228426 2.260430 1.074240 3.959073 2.831919 7 H 1.098199 3.032649 3.037902 1.860852 3.791984 8 O 1.451625 2.292492 1.414563 2.082965 3.296321 9 O 1.453097 1.410186 2.294001 2.083611 2.060488 10 C 3.335963 2.780785 3.140115 3.015687 3.421633 11 C 3.334018 3.139221 2.768545 3.016748 4.004180 12 H 2.738740 2.794119 3.321560 2.260598 3.494025 13 H 4.350953 3.829589 4.220544 3.874680 4.344890 14 H 2.754116 3.338395 2.804721 2.273308 4.347204 15 H 4.358617 4.215932 3.810379 3.891566 5.021408 16 C 4.564693 2.672917 3.015158 4.803142 2.700490 17 H 5.436253 3.326291 3.812675 5.760942 3.003264 18 C 3.729856 2.165290 2.910823 3.827056 2.368638 19 H 4.117642 2.556167 3.650864 4.234615 2.421406 20 C 4.556400 3.007680 2.655602 4.797997 3.347796 21 H 5.424553 3.801427 3.305549 5.753344 3.998090 22 C 3.700646 2.881211 2.120379 3.806816 3.619424 23 H 4.089458 3.623948 2.514173 4.216108 4.407039 6 7 8 9 10 6 H 0.000000 7 H 3.781598 0.000000 8 O 2.060210 2.076320 0.000000 9 O 3.289333 2.076589 2.329841 0.000000 10 C 4.023363 4.411421 3.490835 2.931780 0.000000 11 C 3.433149 4.409858 2.928202 3.487617 1.540838 12 H 4.342395 3.736217 3.333333 2.390682 1.108842 13 H 5.049438 5.410224 4.557526 3.932211 1.109968 14 H 3.521537 3.751984 2.406400 3.348230 2.191892 15 H 4.346581 5.419074 3.930965 4.559628 2.179981 16 C 3.376599 5.518631 4.195751 3.781556 2.514704 17 H 4.027355 6.317980 5.098160 4.487958 3.479804 18 C 3.661836 4.708476 3.785043 2.825162 1.506908 19 H 4.442124 4.981385 4.469934 2.938297 2.199123 20 C 2.711196 5.509596 3.775557 4.183778 2.914715 21 H 3.006926 6.304947 4.478050 5.083179 3.994585 22 C 2.356973 4.677996 2.794944 3.753525 2.539723 23 H 2.405371 4.951137 2.906234 4.441584 3.510558 11 12 13 14 15 11 C 0.000000 12 H 2.192151 0.000000 13 H 2.180304 1.769099 0.000000 14 H 1.108045 2.321163 2.895362 0.000000 15 H 1.110167 2.912906 2.285146 1.769777 0.000000 16 C 2.909951 3.391527 3.003863 3.848789 3.473487 17 H 3.990266 4.299065 3.831007 4.932790 4.487863 18 C 2.538214 2.151882 2.131013 3.312356 3.264872 19 H 3.509221 2.469391 2.584927 4.174628 4.207931 20 C 2.511081 3.840866 3.501565 3.396268 2.979257 21 H 3.474888 4.923889 4.517752 4.301650 3.803122 22 C 1.507992 3.296928 3.285391 2.153382 2.129176 23 H 2.199361 4.160855 4.223021 2.469863 2.582108 16 17 18 19 20 16 C 0.000000 17 H 1.085597 0.000000 18 C 1.389530 2.160840 0.000000 19 H 2.160305 2.508704 1.089109 0.000000 20 C 1.406456 2.165344 2.396849 3.390499 0.000000 21 H 2.165926 2.497091 3.382232 4.291502 1.085052 22 C 2.396723 3.382142 2.709062 3.785163 1.392149 23 H 3.391553 4.292296 3.789287 4.856328 2.161201 21 22 23 21 H 0.000000 22 C 2.163278 0.000000 23 H 2.508747 1.090038 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357840 -0.017465 0.361124 2 6 0 -0.627126 -0.681715 -1.013056 3 6 0 -0.627981 0.718989 -0.981991 4 1 0 -2.212159 -0.039309 1.448846 5 1 0 -0.351985 -1.384310 -1.775474 6 1 0 -0.385723 1.447100 -1.733759 7 1 0 -3.400827 -0.016948 0.017295 8 8 0 -1.702170 1.161487 -0.174959 9 8 0 -1.689082 -1.167827 -0.222761 10 6 0 0.707537 -0.793711 1.423929 11 6 0 0.700328 0.746938 1.446929 12 1 0 -0.285924 -1.192704 1.712668 13 1 0 1.418348 -1.174186 2.186828 14 1 0 -0.288192 1.127701 1.771907 15 1 0 1.428508 1.110888 2.201758 16 6 0 2.028860 -0.680955 -0.712687 17 1 0 2.628207 -1.208861 -1.447955 18 6 0 1.112942 -1.355217 0.085598 19 1 0 0.958284 -2.427427 -0.026670 20 6 0 2.011978 0.725279 -0.694246 21 1 0 2.599714 1.287811 -1.412203 22 6 0 1.070867 1.353337 0.116883 23 1 0 0.904384 2.428093 0.043623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8984658 1.0992621 1.0250569 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 383.4369023060 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: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.014807 -0.000013 -0.004722 Ang= -1.78 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) = -0.541943218485E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068570 0.000065504 -0.000096882 2 6 0.000692979 -0.000647287 0.000354147 3 6 0.000054971 0.000522375 0.000562526 4 1 0.000052412 -0.000038167 -0.000062702 5 1 -0.000121080 -0.000032105 -0.000062307 6 1 -0.000016061 0.000005868 -0.000016335 7 1 -0.000002332 0.000019184 -0.000013818 8 8 0.000005623 0.000055346 -0.000049624 9 8 -0.000289708 -0.000026250 0.000085556 10 6 -0.000042545 -0.000063385 -0.000264439 11 6 -0.000053017 -0.000009905 0.000040377 12 1 0.000012333 0.000006355 0.000131221 13 1 0.000060338 -0.000010591 -0.000083257 14 1 -0.000176905 -0.000005011 0.000161050 15 1 -0.000057252 -0.000002520 0.000042364 16 6 0.000510578 0.000705252 -0.000055382 17 1 0.000020100 0.000020525 0.000023761 18 6 -0.000865606 0.000063366 -0.000169111 19 1 0.000169692 -0.000069182 0.000040816 20 6 0.000246740 -0.000694364 -0.000232039 21 1 0.000007267 -0.000005128 0.000017701 22 6 -0.000135689 0.000115493 -0.000356452 23 1 -0.000004269 0.000024626 0.000002827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865606 RMS 0.000248729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600892 RMS 0.000105251 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06755 0.00091 0.00134 0.00221 0.00283 Eigenvalues --- 0.00603 0.01045 0.01100 0.01160 0.01301 Eigenvalues --- 0.01362 0.01706 0.01871 0.01944 0.02212 Eigenvalues --- 0.02412 0.02547 0.02649 0.02861 0.02946 Eigenvalues --- 0.03261 0.03393 0.03837 0.03978 0.04247 Eigenvalues --- 0.04390 0.04494 0.04875 0.05111 0.06050 Eigenvalues --- 0.07003 0.07503 0.09607 0.09930 0.10347 Eigenvalues --- 0.10577 0.11160 0.11401 0.12651 0.13982 Eigenvalues --- 0.16870 0.18776 0.20159 0.21480 0.23137 Eigenvalues --- 0.23509 0.24566 0.25456 0.26138 0.26347 Eigenvalues --- 0.26436 0.27069 0.27915 0.28050 0.28384 Eigenvalues --- 0.28532 0.31552 0.36061 0.37364 0.41847 Eigenvalues --- 0.54224 0.56556 0.65254 Eigenvectors required to have negative eigenvalues: R8 D21 D20 D23 D90 1 -0.51942 0.23205 -0.19754 0.18828 -0.17558 D92 D43 D42 D108 D106 1 -0.16654 -0.16134 -0.16108 0.15977 0.15706 RFO step: Lambda0=7.120945487D-06 Lambda=-3.27909214D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00652004 RMS(Int)= 0.00005457 Iteration 2 RMS(Cart)= 0.00004997 RMS(Int)= 0.00003026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07426 0.00003 0.00000 -0.00019 -0.00023 2.07403 R2 2.07530 0.00001 0.00000 -0.00003 -0.00003 2.07526 R3 2.74317 0.00003 0.00000 0.00141 0.00137 2.74455 R4 2.74596 0.00005 0.00000 -0.00123 -0.00128 2.74468 R5 2.64760 0.00050 0.00000 -0.00042 -0.00040 2.64719 R6 2.02705 0.00003 0.00000 0.00138 0.00138 2.02843 R7 2.66486 0.00012 0.00000 0.00393 0.00393 2.66880 R8 4.09181 -0.00038 0.00000 -0.03705 -0.03709 4.05472 R9 2.03002 0.00001 0.00000 -0.00141 -0.00141 2.02861 R10 2.67314 -0.00012 0.00000 -0.00390 -0.00390 2.66923 R11 4.27191 0.00004 0.00000 0.01760 0.01762 4.28953 R12 4.29593 -0.00002 0.00000 -0.00203 -0.00202 4.29391 R13 4.54744 -0.00028 0.00000 -0.01384 -0.01382 4.53362 R14 4.51773 -0.00012 0.00000 0.01549 0.01552 4.53326 R15 2.91176 0.00007 0.00000 0.00039 0.00035 2.91211 R16 2.09541 0.00010 0.00000 -0.00044 -0.00043 2.09497 R17 2.09754 -0.00002 0.00000 0.00031 0.00031 2.09785 R18 2.84764 -0.00010 0.00000 0.00096 0.00096 2.84860 R19 2.09390 0.00015 0.00000 0.00093 0.00095 2.09485 R20 2.09791 -0.00001 0.00000 -0.00005 -0.00005 2.09786 R21 2.84969 0.00046 0.00000 -0.00096 -0.00097 2.84872 R22 2.05148 -0.00001 0.00000 -0.00044 -0.00044 2.05104 R23 2.62583 0.00047 0.00000 0.00192 0.00194 2.62777 R24 2.65782 -0.00060 0.00000 -0.00028 -0.00024 2.65758 R25 2.05812 0.00004 0.00000 0.00085 0.00085 2.05897 R26 2.05045 -0.00001 0.00000 0.00053 0.00053 2.05098 R27 2.63078 0.00030 0.00000 -0.00275 -0.00273 2.62805 R28 2.05987 0.00002 0.00000 -0.00081 -0.00081 2.05906 A1 2.02229 0.00007 0.00000 0.00057 0.00057 2.02286 A2 1.89882 -0.00008 0.00000 -0.00100 -0.00099 1.89783 A3 1.89795 -0.00007 0.00000 -0.00005 -0.00005 1.89790 A4 1.88911 0.00000 0.00000 -0.00051 -0.00050 1.88861 A5 1.88774 -0.00002 0.00000 0.00076 0.00076 1.88850 A6 1.86156 0.00010 0.00000 0.00022 0.00021 1.86177 A7 2.30602 0.00008 0.00000 -0.00444 -0.00457 2.30145 A8 1.90895 -0.00015 0.00000 -0.00279 -0.00280 1.90615 A9 1.87571 -0.00003 0.00000 0.00466 0.00465 1.88036 A10 1.94518 0.00002 0.00000 -0.00402 -0.00413 1.94105 A11 1.52155 -0.00005 0.00000 0.01079 0.01083 1.53238 A12 1.78605 0.00021 0.00000 0.00540 0.00538 1.79144 A13 2.29424 -0.00003 0.00000 0.00659 0.00647 2.30072 A14 1.90271 0.00004 0.00000 0.00317 0.00314 1.90585 A15 1.93744 -0.00006 0.00000 0.00339 0.00323 1.94067 A16 1.81202 -0.00001 0.00000 0.00107 0.00108 1.81310 A17 1.81619 -0.00003 0.00000 -0.00338 -0.00337 1.81282 A18 1.07491 0.00002 0.00000 -0.00252 -0.00252 1.07239 A19 1.87510 0.00000 0.00000 -0.00062 -0.00060 1.87450 A20 1.52601 0.00008 0.00000 0.00145 0.00145 1.52746 A21 1.58177 -0.00016 0.00000 0.00011 0.00011 1.58188 A22 1.87431 0.00001 0.00000 0.00016 0.00017 1.87447 A23 1.52384 0.00005 0.00000 0.00223 0.00223 1.52607 A24 1.58609 -0.00017 0.00000 -0.00435 -0.00434 1.58175 A25 1.93019 -0.00003 0.00000 -0.00012 -0.00018 1.93001 A26 1.91291 0.00001 0.00000 -0.00065 -0.00063 1.91228 A27 1.96827 0.00001 0.00000 0.00060 0.00059 1.96886 A28 1.84568 -0.00001 0.00000 0.00020 0.00021 1.84589 A29 1.91583 0.00009 0.00000 0.00251 0.00256 1.91839 A30 1.88643 -0.00007 0.00000 -0.00264 -0.00266 1.88377 A31 1.93066 0.00000 0.00000 -0.00060 -0.00065 1.93001 A32 1.91227 0.00002 0.00000 -0.00005 -0.00002 1.91224 A33 1.96900 -0.00011 0.00000 -0.00006 -0.00011 1.96888 A34 1.84741 -0.00009 0.00000 -0.00145 -0.00145 1.84595 A35 1.91740 0.00016 0.00000 0.00102 0.00109 1.91849 A36 1.88251 0.00002 0.00000 0.00109 0.00110 1.88361 A37 0.92741 0.00000 0.00000 -0.00407 -0.00407 0.92334 A38 2.15250 -0.00001 0.00000 -0.00511 -0.00518 2.14732 A39 1.88736 -0.00003 0.00000 -0.00923 -0.00925 1.87811 A40 0.92095 0.00002 0.00000 0.00186 0.00184 0.92280 A41 2.13761 -0.00003 0.00000 0.00792 0.00786 2.14547 A42 1.86685 -0.00005 0.00000 0.01009 0.01007 1.87692 A43 2.11420 -0.00001 0.00000 0.00032 0.00032 2.11452 A44 2.09637 -0.00006 0.00000 0.00055 0.00055 2.09692 A45 2.05977 0.00007 0.00000 -0.00117 -0.00117 2.05860 A46 1.68961 -0.00010 0.00000 0.00729 0.00731 1.69692 A47 1.65819 0.00013 0.00000 0.01023 0.01025 1.66844 A48 1.71105 0.00008 0.00000 -0.00021 -0.00021 1.71084 A49 2.10221 -0.00001 0.00000 -0.00430 -0.00441 2.09780 A50 2.00445 0.00003 0.00000 -0.00069 -0.00073 2.00372 A51 2.10842 -0.00007 0.00000 -0.00187 -0.00190 2.10652 A52 2.09807 -0.00001 0.00000 -0.00106 -0.00106 2.09701 A53 2.05649 0.00001 0.00000 0.00199 0.00199 2.05849 A54 2.11508 0.00000 0.00000 -0.00055 -0.00055 2.11453 A55 2.09276 -0.00004 0.00000 0.00464 0.00453 2.09729 A56 2.00230 0.00001 0.00000 0.00140 0.00136 2.00366 A57 2.10471 0.00000 0.00000 0.00162 0.00158 2.10629 D1 2.58487 0.00001 0.00000 0.00309 0.00309 2.58796 D2 -2.58705 0.00002 0.00000 0.00013 0.00012 -2.58692 D3 -1.56605 -0.00001 0.00000 0.00204 0.00205 -1.56401 D4 -0.45478 0.00001 0.00000 -0.00092 -0.00092 -0.45570 D5 0.45510 0.00003 0.00000 0.00172 0.00173 0.45682 D6 1.56637 0.00005 0.00000 -0.00124 -0.00124 1.56513 D7 1.98296 -0.00013 0.00000 0.00291 0.00291 1.98587 D8 0.41473 0.00002 0.00000 0.00231 0.00231 0.41704 D9 -2.08917 -0.00010 0.00000 0.00262 0.00262 -2.08655 D10 2.62579 0.00005 0.00000 0.00202 0.00202 2.62781 D11 -0.06151 -0.00007 0.00000 0.00337 0.00337 -0.05814 D12 -1.62974 0.00008 0.00000 0.00276 0.00277 -1.62697 D13 -1.98805 0.00012 0.00000 0.00217 0.00216 -1.98589 D14 -0.41593 -0.00005 0.00000 -0.00170 -0.00170 -0.41763 D15 2.08557 0.00009 0.00000 0.00099 0.00098 2.08655 D16 -2.62549 -0.00008 0.00000 -0.00288 -0.00288 -2.62837 D17 0.05700 0.00005 0.00000 0.00109 0.00108 0.05808 D18 1.62912 -0.00012 0.00000 -0.00278 -0.00278 1.62634 D19 0.04636 -0.00003 0.00000 -0.04353 -0.04353 0.00284 D20 2.56181 -0.00015 0.00000 -0.01772 -0.01765 2.54416 D21 -2.52300 0.00009 0.00000 -0.01837 -0.01843 -2.54143 D22 -0.00755 -0.00003 0.00000 0.00745 0.00744 -0.00011 D23 1.83390 -0.00008 0.00000 -0.02562 -0.02565 1.80825 D24 -1.93384 -0.00020 0.00000 0.00020 0.00023 -1.93361 D25 -0.03142 -0.00001 0.00000 -0.00524 -0.00522 -0.03664 D26 -1.55780 0.00000 0.00000 -0.00622 -0.00620 -1.56400 D27 -2.72684 0.00005 0.00000 0.01462 0.01460 -2.71224 D28 2.02997 0.00005 0.00000 0.01363 0.01362 2.04359 D29 1.95377 0.00001 0.00000 0.00153 0.00152 1.95529 D30 0.42740 0.00001 0.00000 0.00055 0.00054 0.42794 D31 1.10196 -0.00007 0.00000 0.00047 0.00049 1.10245 D32 -1.01893 -0.00007 0.00000 0.00160 0.00159 -1.01734 D33 3.13306 -0.00005 0.00000 0.00129 0.00129 3.13435 D34 -2.85097 -0.00001 0.00000 0.00095 0.00098 -2.84999 D35 1.31133 -0.00001 0.00000 0.00208 0.00209 1.31341 D36 -0.81987 0.00002 0.00000 0.00178 0.00178 -0.81809 D37 -0.90760 0.00001 0.00000 -0.00066 -0.00065 -0.90825 D38 -3.02848 0.00001 0.00000 0.00047 0.00045 -3.02803 D39 1.12350 0.00003 0.00000 0.00016 0.00015 1.12365 D40 0.04347 0.00006 0.00000 -0.00664 -0.00665 0.03682 D41 1.57076 0.00009 0.00000 -0.00508 -0.00509 1.56567 D42 2.69518 -0.00003 0.00000 0.01481 0.01480 2.70998 D43 -2.06071 0.00000 0.00000 0.01637 0.01636 -2.04435 D44 -0.32174 -0.00004 0.00000 -0.00091 -0.00091 -0.32264 D45 1.22166 -0.00008 0.00000 -0.01286 -0.01284 1.20882 D46 -2.04447 -0.00002 0.00000 0.00394 0.00394 -2.04053 D47 -0.50108 -0.00005 0.00000 -0.00802 -0.00799 -0.50906 D48 0.32053 0.00002 0.00000 0.00145 0.00145 0.32198 D49 -1.20091 0.00005 0.00000 -0.00792 -0.00796 -1.20887 D50 2.03635 0.00002 0.00000 0.00397 0.00399 2.04034 D51 0.51491 0.00005 0.00000 -0.00540 -0.00542 0.50949 D52 -0.23345 -0.00002 0.00000 -0.00108 -0.00108 -0.23453 D53 1.83036 -0.00002 0.00000 0.00171 0.00170 1.83206 D54 -2.10837 -0.00002 0.00000 -0.00045 -0.00047 -2.10884 D55 -0.04456 -0.00003 0.00000 0.00234 0.00231 -0.04225 D56 0.23434 0.00003 0.00000 0.00065 0.00065 0.23499 D57 -1.83373 0.00002 0.00000 0.00066 0.00065 -1.83307 D58 2.10828 0.00004 0.00000 0.00100 0.00100 2.10928 D59 0.04021 0.00004 0.00000 0.00102 0.00101 0.04122 D60 0.02509 0.00002 0.00000 -0.02369 -0.02368 0.00141 D61 2.05526 -0.00008 0.00000 -0.02583 -0.02584 2.02942 D62 -2.13051 -0.00011 0.00000 -0.02452 -0.02454 -2.15505 D63 -2.00307 0.00004 0.00000 -0.02347 -0.02346 -2.02653 D64 0.02709 -0.00006 0.00000 -0.02561 -0.02561 0.00147 D65 2.12450 -0.00009 0.00000 -0.02431 -0.02431 2.10019 D66 2.17776 0.00012 0.00000 -0.02007 -0.02004 2.15772 D67 -2.07526 0.00002 0.00000 -0.02221 -0.02219 -2.09746 D68 0.02215 -0.00001 0.00000 -0.02090 -0.02089 0.00126 D69 0.44599 0.00003 0.00000 0.01763 0.01760 0.46358 D70 1.44620 0.00001 0.00000 0.00766 0.00766 1.45386 D71 2.51551 0.00001 0.00000 0.01691 0.01688 2.53239 D72 -2.76746 0.00000 0.00000 0.00694 0.00694 -2.76052 D73 -1.73673 -0.00003 0.00000 0.01516 0.01514 -1.72159 D74 -0.73651 -0.00004 0.00000 0.00518 0.00520 -0.73132 D75 -1.17489 -0.00004 0.00000 0.00132 0.00134 -1.17355 D76 0.56890 0.00005 0.00000 0.01694 0.01694 0.58584 D77 -2.95770 -0.00009 0.00000 -0.00193 -0.00191 -2.95961 D78 0.98573 0.00000 0.00000 0.00346 0.00345 0.98918 D79 2.72952 0.00009 0.00000 0.01909 0.01905 2.74857 D80 -0.79707 -0.00005 0.00000 0.00022 0.00020 -0.79688 D81 2.99084 0.00000 0.00000 0.00357 0.00358 2.99442 D82 -1.54856 0.00009 0.00000 0.01920 0.01918 -1.52937 D83 1.20803 -0.00005 0.00000 0.00033 0.00033 1.20836 D84 -0.47949 -0.00005 0.00000 0.01466 0.01470 -0.46479 D85 -1.46108 -0.00006 0.00000 0.00725 0.00724 -1.45384 D86 -2.54951 -0.00002 0.00000 0.01588 0.01591 -2.53359 D87 2.75209 -0.00002 0.00000 0.00847 0.00845 2.76055 D88 1.70561 -0.00008 0.00000 0.01488 0.01488 1.72048 D89 0.72402 -0.00008 0.00000 0.00747 0.00742 0.73144 D90 -0.60702 -0.00005 0.00000 0.01911 0.01910 -0.58791 D91 2.95929 0.00001 0.00000 0.00035 0.00033 2.95962 D92 -2.76994 -0.00009 0.00000 0.01918 0.01921 -2.75074 D93 0.79636 -0.00003 0.00000 0.00042 0.00044 0.79679 D94 1.50740 -0.00008 0.00000 0.01976 0.01976 1.52716 D95 -1.20948 -0.00002 0.00000 0.00100 0.00098 -1.20849 D96 -1.81497 -0.00011 0.00000 0.00649 0.00648 -1.80849 D97 2.70674 -0.00007 0.00000 -0.00752 -0.00750 2.69925 D98 -0.02685 0.00006 0.00000 0.01227 0.01226 -0.01459 D99 1.15529 -0.00016 0.00000 0.00457 0.00456 1.15986 D100 -0.60618 -0.00012 0.00000 -0.00944 -0.00942 -0.61559 D101 2.94342 0.00001 0.00000 0.01035 0.01034 2.95376 D102 -0.00325 -0.00003 0.00000 0.00313 0.00312 -0.00013 D103 2.96438 -0.00003 0.00000 0.00551 0.00551 2.96989 D104 -2.97533 0.00001 0.00000 0.00505 0.00504 -2.97029 D105 -0.00770 0.00001 0.00000 0.00743 0.00743 -0.00027 D106 0.62807 0.00004 0.00000 -0.01147 -0.01149 0.61658 D107 -2.96334 -0.00002 0.00000 0.00840 0.00840 -2.95494 D108 -2.68927 0.00004 0.00000 -0.00912 -0.00913 -2.69840 D109 0.00251 -0.00002 0.00000 0.01076 0.01076 0.01327 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.028296 0.001800 NO RMS Displacement 0.006515 0.001200 NO Predicted change in Energy=-1.312179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363536 -0.001836 0.345961 2 6 0 -0.623518 -0.699151 -1.001950 3 6 0 -0.623719 0.701682 -0.999240 4 1 0 -2.225469 -0.003888 1.434772 5 1 0 -0.358397 -1.413993 -1.757530 6 1 0 -0.360750 1.418996 -1.753358 7 1 0 -3.403903 -0.001518 -0.005664 8 8 0 -1.697361 1.164448 -0.206594 9 8 0 -1.696651 -1.165610 -0.211194 10 6 0 0.695982 -0.772127 1.435967 11 6 0 0.695678 0.768894 1.437901 12 1 0 -0.297010 -1.162424 1.737061 13 1 0 1.410591 -1.144710 2.199453 14 1 0 -0.296981 1.158016 1.741357 15 1 0 1.411278 1.139808 2.201280 16 6 0 2.026884 -0.701462 -0.694326 17 1 0 2.625532 -1.245320 -1.418103 18 6 0 1.094344 -1.354707 0.103973 19 1 0 0.935764 -2.428463 0.008882 20 6 0 2.025935 0.704865 -0.692786 21 1 0 2.623895 1.251180 -1.415238 22 6 0 1.092144 1.355026 0.106828 23 1 0 0.932996 2.429007 0.014712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308847 0.000000 3 C 2.308996 1.400835 0.000000 4 H 1.097531 2.997874 2.997973 0.000000 5 H 3.231012 1.073401 2.263068 3.957922 0.000000 6 H 3.230644 2.262787 1.073493 3.958023 2.832993 7 H 1.098183 3.034768 3.034980 1.861066 3.786717 8 O 1.452352 2.293192 1.412496 2.082784 3.293415 9 O 1.452421 1.412266 2.293246 2.082895 2.060042 10 C 3.337980 2.773058 3.137508 3.020773 3.423759 11 C 3.338434 3.138201 2.772179 3.021638 4.010841 12 H 2.748208 2.797036 3.327006 2.269921 3.504171 13 H 4.357249 3.819045 4.216540 3.886791 4.342757 14 H 2.750098 3.328878 2.797476 2.272241 4.342949 15 H 4.358300 4.216972 3.817918 3.888638 5.032477 16 C 4.565902 2.668196 3.014545 4.806472 2.706966 17 H 5.435896 3.320815 3.811023 5.763007 3.007905 18 C 3.720988 2.145663 2.897853 3.823205 2.362025 19 H 4.109443 2.538438 3.639520 4.231444 2.413341 20 C 4.565729 3.014374 2.667320 4.806586 3.362778 21 H 5.435654 3.810549 3.319939 5.763165 4.014271 22 C 3.720212 2.896986 2.143462 3.823171 3.639693 23 H 4.109239 3.638916 2.536752 4.232192 4.424611 6 7 8 9 10 6 H 0.000000 7 H 3.785905 0.000000 8 O 2.060049 2.076568 0.000000 9 O 3.292885 2.076550 2.330062 0.000000 10 C 4.011172 4.413751 3.489473 2.931325 0.000000 11 C 3.423858 4.414066 2.930437 3.490710 1.541022 12 H 4.341752 3.746675 3.339627 2.398897 1.108613 13 H 5.033383 5.417451 4.558578 3.932761 1.110132 14 H 3.505027 3.748276 2.399087 3.342271 2.191960 15 H 4.342487 5.418413 3.932188 4.560067 2.180103 16 C 3.364325 5.518843 4.193984 3.783328 2.512856 17 H 4.016074 6.316337 5.095305 4.488235 3.477469 18 C 3.641483 4.698656 3.773090 2.815092 1.507415 19 H 4.425989 4.972222 4.459685 2.927942 2.199435 20 C 2.707593 5.518538 3.782927 4.193836 2.912365 21 H 3.008420 6.315892 4.487938 5.094871 3.992491 22 C 2.361204 4.697585 2.813519 3.772548 2.539357 23 H 2.412462 4.971575 2.926920 4.459524 3.510471 11 12 13 14 15 11 C 0.000000 12 H 2.192011 0.000000 13 H 2.180124 1.769186 0.000000 14 H 1.108545 2.320444 2.903135 0.000000 15 H 1.110140 2.904139 2.284519 1.769183 0.000000 16 C 2.912121 3.394792 2.991695 3.845850 3.486228 17 H 3.992261 4.301532 3.817448 4.929431 4.501465 18 C 2.539287 2.154023 2.129588 3.306144 3.274408 19 H 3.510388 2.471677 2.583037 4.169408 4.214888 20 C 2.512670 3.845387 3.487781 3.395046 2.990418 21 H 3.477214 4.928910 4.503152 4.301661 3.816025 22 C 1.507478 3.305293 3.275540 2.154104 2.129529 23 H 2.199492 4.168666 4.215761 2.471754 2.582996 16 17 18 19 20 16 C 0.000000 17 H 1.085363 0.000000 18 C 1.390554 2.161762 0.000000 19 H 2.160458 2.508272 1.089561 0.000000 20 C 1.406328 2.165369 2.396774 3.390952 0.000000 21 H 2.165397 2.496501 3.382036 4.291581 1.085334 22 C 2.396817 3.382084 2.709735 3.787986 1.390704 23 H 3.391042 4.291656 3.788204 4.857475 2.160494 21 22 23 21 H 0.000000 22 C 2.161881 0.000000 23 H 2.508221 1.089610 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361275 -0.000225 0.359583 2 6 0 -0.628642 -0.700396 -0.996336 3 6 0 -0.628249 0.700439 -0.995833 4 1 0 -2.217499 -0.000620 1.447657 5 1 0 -0.367784 -1.416539 -1.752167 6 1 0 -0.368943 1.416454 -1.752451 7 1 0 -3.403473 -0.000022 0.013421 8 8 0 -1.697526 1.164906 -0.198297 9 8 0 -1.697805 -1.165156 -0.199227 10 6 0 0.703600 -0.770089 1.434738 11 6 0 0.703943 0.770933 1.434243 12 1 0 -0.287960 -1.159493 1.741652 13 1 0 1.422051 -1.141770 2.195051 14 1 0 -0.286948 1.160951 1.742289 15 1 0 1.423692 1.142747 2.193273 16 6 0 2.023337 -0.703341 -0.702616 17 1 0 2.617954 -1.248590 -1.428665 18 6 0 1.094728 -1.354934 0.101593 19 1 0 0.935207 -2.428772 0.009029 20 6 0 2.022978 0.702987 -0.703289 21 1 0 2.617365 1.247911 -1.429728 22 6 0 1.093663 1.354800 0.100186 23 1 0 0.934478 2.428702 0.007213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998588 1.0976823 1.0231123 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 383.3557354242 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: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008722 0.000121 0.002791 Ang= 1.05 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) = -0.543288410131E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005592 0.000010093 -0.000015635 2 6 0.000009837 -0.000013672 0.000001521 3 6 -0.000044379 0.000045390 -0.000028530 4 1 -0.000001393 -0.000006851 0.000019601 5 1 0.000005720 -0.000000185 0.000008376 6 1 0.000011744 -0.000000934 0.000014996 7 1 0.000002088 0.000000454 -0.000003403 8 8 0.000018518 -0.000017989 0.000003045 9 8 0.000011403 0.000010542 0.000029906 10 6 -0.000010720 0.000025808 -0.000011490 11 6 -0.000000730 -0.000032633 0.000001450 12 1 0.000013092 -0.000008816 -0.000019527 13 1 -0.000000162 0.000002171 -0.000002928 14 1 -0.000012973 0.000015356 -0.000018753 15 1 -0.000003099 -0.000001544 0.000001480 16 6 0.000036576 0.000001416 -0.000016356 17 1 -0.000002301 0.000000459 -0.000005391 18 6 -0.000049528 -0.000017803 0.000034516 19 1 0.000005020 0.000001049 0.000000316 20 6 0.000017736 0.000013131 -0.000010789 21 1 -0.000002224 -0.000000182 -0.000006929 22 6 0.000007002 -0.000012760 0.000030188 23 1 -0.000016818 -0.000012499 -0.000005665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049528 RMS 0.000016815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038538 RMS 0.000006469 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06900 0.00088 0.00140 0.00213 0.00278 Eigenvalues --- 0.00599 0.01047 0.01101 0.01158 0.01308 Eigenvalues --- 0.01361 0.01704 0.01870 0.01942 0.02217 Eigenvalues --- 0.02416 0.02551 0.02651 0.02861 0.02948 Eigenvalues --- 0.03262 0.03398 0.03837 0.03983 0.04246 Eigenvalues --- 0.04387 0.04498 0.04875 0.05108 0.06069 Eigenvalues --- 0.07042 0.07504 0.09630 0.09938 0.10359 Eigenvalues --- 0.10580 0.11163 0.11424 0.12654 0.13991 Eigenvalues --- 0.16872 0.18780 0.20162 0.21481 0.23136 Eigenvalues --- 0.23512 0.24570 0.25457 0.26138 0.26347 Eigenvalues --- 0.26436 0.27069 0.27915 0.28050 0.28386 Eigenvalues --- 0.28533 0.31551 0.36070 0.37364 0.41905 Eigenvalues --- 0.54238 0.56558 0.65266 Eigenvectors required to have negative eigenvalues: R8 D21 D20 D23 D90 1 -0.52473 0.23155 -0.20134 0.18920 -0.17582 D92 D43 D42 D108 D28 1 -0.16616 -0.16407 -0.16235 0.15913 0.15813 RFO step: Lambda0=2.571158564D-11 Lambda=-1.84684749D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040382 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07403 0.00001 0.00000 0.00007 0.00007 2.07410 R2 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 R3 2.74455 0.00000 0.00000 0.00004 0.00004 2.74459 R4 2.74468 -0.00001 0.00000 -0.00010 -0.00010 2.74458 R5 2.64719 0.00003 0.00000 0.00005 0.00005 2.64725 R6 2.02843 0.00000 0.00000 0.00008 0.00008 2.02851 R7 2.66880 0.00000 0.00000 0.00021 0.00021 2.66901 R8 4.05472 0.00000 0.00000 -0.00277 -0.00277 4.05195 R9 2.02861 -0.00001 0.00000 -0.00014 -0.00014 2.02847 R10 2.66923 -0.00002 0.00000 -0.00024 -0.00024 2.66899 R11 4.28953 0.00000 0.00000 -0.00075 -0.00075 4.28877 R12 4.29391 -0.00001 0.00000 -0.00096 -0.00096 4.29295 R13 4.53362 0.00000 0.00000 -0.00184 -0.00184 4.53178 R14 4.53326 -0.00001 0.00000 -0.00062 -0.00062 4.53264 R15 2.91211 -0.00002 0.00000 -0.00011 -0.00011 2.91200 R16 2.09497 -0.00001 0.00000 -0.00007 -0.00007 2.09491 R17 2.09785 0.00000 0.00000 0.00001 0.00001 2.09785 R18 2.84860 -0.00001 0.00000 0.00007 0.00007 2.84867 R19 2.09485 0.00001 0.00000 0.00009 0.00009 2.09494 R20 2.09786 0.00000 0.00000 -0.00001 -0.00001 2.09785 R21 2.84872 -0.00001 0.00000 -0.00011 -0.00011 2.84861 R22 2.05104 0.00000 0.00000 -0.00004 -0.00004 2.05100 R23 2.62777 0.00004 0.00000 0.00022 0.00022 2.62798 R24 2.65758 0.00000 0.00000 -0.00001 -0.00001 2.65757 R25 2.05897 0.00000 0.00000 0.00005 0.00005 2.05902 R26 2.05098 0.00000 0.00000 0.00003 0.00003 2.05101 R27 2.62805 0.00001 0.00000 -0.00011 -0.00011 2.62794 R28 2.05906 -0.00001 0.00000 -0.00007 -0.00007 2.05900 A1 2.02286 0.00000 0.00000 0.00002 0.00002 2.02287 A2 1.89783 0.00000 0.00000 0.00007 0.00007 1.89790 A3 1.89790 -0.00001 0.00000 -0.00010 -0.00010 1.89780 A4 1.88861 0.00000 0.00000 -0.00005 -0.00005 1.88856 A5 1.88850 0.00000 0.00000 0.00006 0.00006 1.88856 A6 1.86177 0.00000 0.00000 0.00000 0.00000 1.86178 A7 2.30145 0.00000 0.00000 -0.00049 -0.00049 2.30096 A8 1.90615 0.00000 0.00000 -0.00016 -0.00016 1.90599 A9 1.88036 0.00001 0.00000 0.00066 0.00066 1.88102 A10 1.94105 0.00000 0.00000 -0.00013 -0.00013 1.94093 A11 1.53238 -0.00001 0.00000 0.00094 0.00094 1.53333 A12 1.79144 0.00000 0.00000 -0.00038 -0.00038 1.79106 A13 2.30072 0.00001 0.00000 0.00048 0.00048 2.30119 A14 1.90585 -0.00001 0.00000 0.00012 0.00012 1.90597 A15 1.94067 0.00000 0.00000 0.00028 0.00028 1.94095 A16 1.81310 0.00000 0.00000 0.00008 0.00008 1.81318 A17 1.81282 0.00000 0.00000 -0.00041 -0.00041 1.81241 A18 1.07239 0.00000 0.00000 0.00039 0.00039 1.07278 A19 1.87450 0.00001 0.00000 0.00003 0.00003 1.87453 A20 1.52746 0.00000 0.00000 0.00001 0.00001 1.52747 A21 1.58188 0.00000 0.00000 0.00035 0.00035 1.58223 A22 1.87447 0.00000 0.00000 0.00003 0.00003 1.87450 A23 1.52607 0.00001 0.00000 0.00002 0.00002 1.52609 A24 1.58175 0.00000 0.00000 0.00035 0.00035 1.58210 A25 1.93001 0.00000 0.00000 0.00014 0.00014 1.93015 A26 1.91228 0.00000 0.00000 -0.00002 -0.00002 1.91226 A27 1.96886 0.00000 0.00000 -0.00001 -0.00001 1.96886 A28 1.84589 0.00000 0.00000 0.00001 0.00001 1.84590 A29 1.91839 0.00000 0.00000 -0.00004 -0.00004 1.91835 A30 1.88377 0.00000 0.00000 -0.00009 -0.00009 1.88368 A31 1.93001 0.00000 0.00000 0.00021 0.00021 1.93022 A32 1.91224 0.00000 0.00000 0.00002 0.00002 1.91227 A33 1.96888 0.00000 0.00000 -0.00008 -0.00008 1.96881 A34 1.84595 0.00000 0.00000 -0.00003 -0.00003 1.84592 A35 1.91849 0.00000 0.00000 -0.00024 -0.00024 1.91826 A36 1.88361 0.00000 0.00000 0.00012 0.00012 1.88372 A37 0.92334 0.00000 0.00000 0.00011 0.00011 0.92345 A38 2.14732 0.00000 0.00000 -0.00037 -0.00037 2.14695 A39 1.87811 0.00000 0.00000 -0.00065 -0.00065 1.87745 A40 0.92280 0.00000 0.00000 0.00037 0.00037 0.92317 A41 2.14547 0.00000 0.00000 0.00000 0.00000 2.14548 A42 1.87692 0.00000 0.00000 0.00073 0.00073 1.87765 A43 2.11452 0.00001 0.00000 0.00004 0.00004 2.11456 A44 2.09692 0.00000 0.00000 0.00009 0.00009 2.09702 A45 2.05860 -0.00001 0.00000 -0.00017 -0.00017 2.05844 A46 1.69692 0.00000 0.00000 0.00058 0.00058 1.69750 A47 1.66844 0.00000 0.00000 0.00047 0.00047 1.66892 A48 1.71084 0.00000 0.00000 0.00005 0.00005 1.71089 A49 2.09780 0.00000 0.00000 -0.00023 -0.00023 2.09757 A50 2.00372 0.00000 0.00000 -0.00009 -0.00009 2.00363 A51 2.10652 -0.00001 0.00000 -0.00014 -0.00014 2.10638 A52 2.09701 0.00000 0.00000 -0.00002 -0.00002 2.09699 A53 2.05849 -0.00001 0.00000 0.00000 0.00000 2.05848 A54 2.11453 0.00001 0.00000 0.00001 0.00001 2.11455 A55 2.09729 0.00002 0.00000 0.00035 0.00035 2.09764 A56 2.00366 -0.00001 0.00000 0.00006 0.00006 2.00372 A57 2.10629 -0.00001 0.00000 0.00008 0.00008 2.10636 D1 2.58796 0.00000 0.00000 -0.00020 -0.00020 2.58776 D2 -2.58692 0.00000 0.00000 0.00016 0.00016 -2.58676 D3 -1.56401 0.00000 0.00000 -0.00020 -0.00020 -1.56420 D4 -0.45570 0.00000 0.00000 0.00016 0.00016 -0.45554 D5 0.45682 0.00000 0.00000 -0.00021 -0.00021 0.45661 D6 1.56513 0.00000 0.00000 0.00015 0.00015 1.56527 D7 1.98587 0.00000 0.00000 0.00034 0.00034 1.98622 D8 0.41704 0.00000 0.00000 -0.00002 -0.00002 0.41702 D9 -2.08655 0.00000 0.00000 0.00038 0.00038 -2.08617 D10 2.62781 0.00000 0.00000 0.00001 0.00001 2.62782 D11 -0.05814 0.00000 0.00000 0.00043 0.00043 -0.05772 D12 -1.62697 0.00001 0.00000 0.00006 0.00006 -1.62691 D13 -1.98589 -0.00001 0.00000 -0.00016 -0.00016 -1.98605 D14 -0.41763 0.00000 0.00000 0.00022 0.00022 -0.41742 D15 2.08655 0.00000 0.00000 -0.00016 -0.00016 2.08639 D16 -2.62837 0.00000 0.00000 0.00022 0.00022 -2.62815 D17 0.05808 0.00000 0.00000 -0.00013 -0.00013 0.05795 D18 1.62634 0.00000 0.00000 0.00025 0.00025 1.62659 D19 0.00284 -0.00001 0.00000 -0.00291 -0.00290 -0.00007 D20 2.54416 0.00000 0.00000 -0.00107 -0.00107 2.54308 D21 -2.54143 -0.00001 0.00000 -0.00133 -0.00133 -2.54276 D22 -0.00011 0.00000 0.00000 0.00050 0.00050 0.00039 D23 1.80825 -0.00001 0.00000 -0.00114 -0.00114 1.80711 D24 -1.93361 0.00000 0.00000 0.00069 0.00069 -1.93292 D25 -0.03664 0.00000 0.00000 -0.00022 -0.00022 -0.03686 D26 -1.56400 -0.00001 0.00000 -0.00036 -0.00036 -1.56435 D27 -2.71224 0.00000 0.00000 0.00114 0.00114 -2.71110 D28 2.04359 -0.00001 0.00000 0.00100 0.00100 2.04460 D29 1.95529 0.00001 0.00000 0.00028 0.00028 1.95557 D30 0.42794 0.00000 0.00000 0.00015 0.00015 0.42809 D31 1.10245 0.00000 0.00000 -0.00021 -0.00021 1.10224 D32 -1.01734 -0.00001 0.00000 -0.00018 -0.00018 -1.01752 D33 3.13435 0.00000 0.00000 -0.00016 -0.00016 3.13419 D34 -2.84999 0.00000 0.00000 -0.00019 -0.00019 -2.85018 D35 1.31341 -0.00001 0.00000 -0.00016 -0.00016 1.31325 D36 -0.81809 0.00000 0.00000 -0.00014 -0.00014 -0.81823 D37 -0.90825 0.00000 0.00000 -0.00012 -0.00012 -0.90837 D38 -3.02803 -0.00001 0.00000 -0.00010 -0.00010 -3.02813 D39 1.12365 0.00000 0.00000 -0.00007 -0.00007 1.12358 D40 0.03682 0.00000 0.00000 -0.00057 -0.00057 0.03625 D41 1.56567 -0.00001 0.00000 -0.00046 -0.00046 1.56522 D42 2.70998 0.00001 0.00000 0.00094 0.00094 2.71092 D43 -2.04435 0.00000 0.00000 0.00106 0.00106 -2.04329 D44 -0.32264 0.00000 0.00000 0.00013 0.00013 -0.32252 D45 1.20882 0.00000 0.00000 -0.00044 -0.00044 1.20838 D46 -2.04053 0.00000 0.00000 0.00057 0.00057 -2.03996 D47 -0.50906 0.00000 0.00000 0.00000 0.00000 -0.50906 D48 0.32198 0.00000 0.00000 -0.00007 -0.00007 0.32191 D49 -1.20887 -0.00001 0.00000 -0.00136 -0.00136 -1.21023 D50 2.04034 0.00000 0.00000 0.00029 0.00029 2.04063 D51 0.50949 -0.00001 0.00000 -0.00099 -0.00099 0.50849 D52 -0.23453 0.00000 0.00000 0.00002 0.00002 -0.23451 D53 1.83206 0.00000 0.00000 -0.00049 -0.00049 1.83157 D54 -2.10884 -0.00001 0.00000 0.00001 0.00001 -2.10883 D55 -0.04225 -0.00001 0.00000 -0.00050 -0.00050 -0.04275 D56 0.23499 0.00000 0.00000 -0.00008 -0.00008 0.23491 D57 -1.83307 0.00000 0.00000 -0.00006 -0.00006 -1.83313 D58 2.10928 0.00000 0.00000 -0.00007 -0.00007 2.10922 D59 0.04122 0.00000 0.00000 -0.00005 -0.00005 0.04117 D60 0.00141 0.00000 0.00000 -0.00144 -0.00144 -0.00003 D61 2.02942 0.00000 0.00000 -0.00135 -0.00135 2.02807 D62 -2.15505 0.00000 0.00000 -0.00124 -0.00124 -2.15629 D63 -2.02653 0.00000 0.00000 -0.00153 -0.00153 -2.02806 D64 0.00147 0.00000 0.00000 -0.00144 -0.00144 0.00004 D65 2.10019 0.00000 0.00000 -0.00132 -0.00132 2.09887 D66 2.15772 0.00000 0.00000 -0.00140 -0.00140 2.15633 D67 -2.09746 0.00000 0.00000 -0.00131 -0.00131 -2.09876 D68 0.00126 0.00000 0.00000 -0.00119 -0.00119 0.00007 D69 0.46358 0.00000 0.00000 0.00064 0.00064 0.46422 D70 1.45386 0.00000 0.00000 0.00042 0.00042 1.45428 D71 2.53239 0.00000 0.00000 0.00070 0.00070 2.53309 D72 -2.76052 0.00000 0.00000 0.00047 0.00047 -2.76005 D73 -1.72159 0.00000 0.00000 0.00058 0.00058 -1.72101 D74 -0.73132 -0.00001 0.00000 0.00036 0.00036 -0.73096 D75 -1.17355 0.00000 0.00000 0.00030 0.00030 -1.17325 D76 0.58584 0.00000 0.00000 0.00116 0.00116 0.58700 D77 -2.95961 0.00000 0.00000 -0.00003 -0.00003 -2.95964 D78 0.98918 0.00001 0.00000 0.00044 0.00044 0.98962 D79 2.74857 0.00000 0.00000 0.00131 0.00131 2.74988 D80 -0.79688 0.00000 0.00000 0.00011 0.00011 -0.79677 D81 2.99442 0.00000 0.00000 0.00039 0.00039 2.99481 D82 -1.52937 0.00000 0.00000 0.00125 0.00125 -1.52812 D83 1.20836 0.00000 0.00000 0.00006 0.00006 1.20842 D84 -0.46479 0.00000 0.00000 0.00158 0.00158 -0.46321 D85 -1.45384 0.00000 0.00000 0.00073 0.00073 -1.45311 D86 -2.53359 0.00000 0.00000 0.00146 0.00146 -2.53213 D87 2.76055 0.00000 0.00000 0.00061 0.00061 2.76115 D88 1.72048 0.00000 0.00000 0.00146 0.00146 1.72195 D89 0.73144 0.00000 0.00000 0.00061 0.00061 0.73205 D90 -0.58791 -0.00001 0.00000 0.00088 0.00088 -0.58703 D91 2.95962 -0.00001 0.00000 -0.00036 -0.00036 2.95926 D92 -2.75074 -0.00001 0.00000 0.00084 0.00084 -2.74990 D93 0.79679 -0.00001 0.00000 -0.00040 -0.00040 0.79640 D94 1.52716 0.00000 0.00000 0.00094 0.00094 1.52810 D95 -1.20849 -0.00001 0.00000 -0.00030 -0.00030 -1.20879 D96 -1.80849 0.00000 0.00000 0.00041 0.00041 -1.80807 D97 2.69925 0.00000 0.00000 -0.00051 -0.00051 2.69873 D98 -0.01459 0.00000 0.00000 0.00074 0.00074 -0.01385 D99 1.15986 0.00000 0.00000 0.00018 0.00018 1.16004 D100 -0.61559 0.00000 0.00000 -0.00075 -0.00075 -0.61634 D101 2.95376 0.00000 0.00000 0.00051 0.00051 2.95427 D102 -0.00013 0.00000 0.00000 0.00026 0.00026 0.00014 D103 2.96989 0.00000 0.00000 0.00024 0.00024 2.97013 D104 -2.97029 0.00001 0.00000 0.00050 0.00050 -2.96979 D105 -0.00027 0.00001 0.00000 0.00047 0.00047 0.00021 D106 0.61658 0.00000 0.00000 -0.00048 -0.00048 0.61609 D107 -2.95494 0.00000 0.00000 0.00083 0.00083 -2.95411 D108 -2.69840 0.00000 0.00000 -0.00051 -0.00051 -2.69891 D109 0.01327 0.00000 0.00000 0.00080 0.00080 0.01407 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001771 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-9.232631D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4524 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4524 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0734 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4123 -DE/DX = 0.0 ! ! R8 R(2,18) 2.1457 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0735 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4125 -DE/DX = 0.0 ! ! R11 R(4,12) 2.2699 -DE/DX = 0.0 ! ! R12 R(4,14) 2.2722 -DE/DX = 0.0 ! ! R13 R(8,14) 2.3991 -DE/DX = 0.0 ! ! R14 R(9,12) 2.3989 -DE/DX = 0.0 ! ! R15 R(10,11) 1.541 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1086 -DE/DX = 0.0 ! ! R17 R(10,13) 1.1101 -DE/DX = 0.0 ! ! R18 R(10,18) 1.5074 -DE/DX = 0.0 ! ! R19 R(11,14) 1.1085 -DE/DX = 0.0 ! ! R20 R(11,15) 1.1101 -DE/DX = 0.0 ! ! R21 R(11,22) 1.5075 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0854 -DE/DX = 0.0 ! ! R23 R(16,18) 1.3906 -DE/DX = 0.0 ! ! R24 R(16,20) 1.4063 -DE/DX = 0.0 ! ! R25 R(18,19) 1.0896 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0853 -DE/DX = 0.0 ! ! R27 R(20,22) 1.3907 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0896 -DE/DX = 0.0 ! ! A1 A(4,1,7) 115.9011 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.7374 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.7415 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.2093 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.2032 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.6718 -DE/DX = 0.0 ! ! A7 A(3,2,5) 131.8634 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.2141 -DE/DX = 0.0 ! ! A9 A(3,2,18) 107.7367 -DE/DX = 0.0 ! ! A10 A(5,2,9) 111.2141 -DE/DX = 0.0 ! ! A11 A(5,2,18) 87.7991 -DE/DX = 0.0 ! ! A12 A(9,2,18) 102.6419 -DE/DX = 0.0 ! ! A13 A(2,3,6) 131.8213 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.197 -DE/DX = 0.0 ! ! A15 A(6,3,8) 111.192 -DE/DX = 0.0 ! ! A16 A(1,4,12) 103.8831 -DE/DX = 0.0 ! ! A17 A(1,4,14) 103.8668 -DE/DX = 0.0 ! ! A18 A(12,4,14) 61.4433 -DE/DX = 0.0 ! ! A19 A(1,8,3) 107.4009 -DE/DX = 0.0 ! ! A20 A(1,8,14) 87.5169 -DE/DX = 0.0 ! ! A21 A(3,8,14) 90.6349 -DE/DX = 0.0 ! ! A22 A(1,9,2) 107.3995 -DE/DX = 0.0 ! ! A23 A(1,9,12) 87.4373 -DE/DX = 0.0 ! ! A24 A(2,9,12) 90.6275 -DE/DX = 0.0 ! ! A25 A(11,10,12) 110.5816 -DE/DX = 0.0 ! ! A26 A(11,10,13) 109.5655 -DE/DX = 0.0 ! ! A27 A(11,10,18) 112.8075 -DE/DX = 0.0 ! ! A28 A(12,10,13) 105.7616 -DE/DX = 0.0 ! ! A29 A(12,10,18) 109.9155 -DE/DX = 0.0 ! ! A30 A(13,10,18) 107.9319 -DE/DX = 0.0 ! ! A31 A(10,11,14) 110.5816 -DE/DX = 0.0 ! ! A32 A(10,11,15) 109.5635 -DE/DX = 0.0 ! ! A33 A(10,11,22) 112.8087 -DE/DX = 0.0 ! ! A34 A(14,11,15) 105.7653 -DE/DX = 0.0 ! ! A35 A(14,11,22) 109.9215 -DE/DX = 0.0 ! ! A36 A(15,11,22) 107.9228 -DE/DX = 0.0 ! ! A37 A(4,12,9) 52.9034 -DE/DX = 0.0 ! ! A38 A(4,12,10) 123.0323 -DE/DX = 0.0 ! ! A39 A(9,12,10) 107.6075 -DE/DX = 0.0 ! ! A40 A(4,14,8) 52.8725 -DE/DX = 0.0 ! ! A41 A(4,14,11) 122.9265 -DE/DX = 0.0 ! ! A42 A(8,14,11) 107.5397 -DE/DX = 0.0 ! ! A43 A(17,16,18) 121.1532 -DE/DX = 0.0 ! ! A44 A(17,16,20) 120.1447 -DE/DX = 0.0 ! ! A45 A(18,16,20) 117.9494 -DE/DX = 0.0 ! ! A46 A(2,18,10) 97.2261 -DE/DX = 0.0 ! ! A47 A(2,18,16) 95.5947 -DE/DX = 0.0 ! ! A48 A(2,18,19) 98.0238 -DE/DX = 0.0 ! ! A49 A(10,18,16) 120.1953 -DE/DX = 0.0 ! ! A50 A(10,18,19) 114.8046 -DE/DX = 0.0 ! ! A51 A(16,18,19) 120.6946 -DE/DX = 0.0 ! ! A52 A(16,20,21) 120.1496 -DE/DX = 0.0 ! ! A53 A(16,20,22) 117.9426 -DE/DX = 0.0 ! ! A54 A(21,20,22) 121.1539 -DE/DX = 0.0 ! ! A55 A(11,22,20) 120.1659 -DE/DX = 0.0 ! ! A56 A(11,22,23) 114.8014 -DE/DX = 0.0 ! ! A57 A(20,22,23) 120.6813 -DE/DX = 0.0 ! ! D1 D(7,1,4,12) 148.2791 -DE/DX = 0.0 ! ! D2 D(7,1,4,14) -148.2198 -DE/DX = 0.0 ! ! D3 D(8,1,4,12) -89.611 -DE/DX = 0.0 ! ! D4 D(8,1,4,14) -26.1099 -DE/DX = 0.0 ! ! D5 D(9,1,4,12) 26.1741 -DE/DX = 0.0 ! ! D6 D(9,1,4,14) 89.6752 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 113.7821 -DE/DX = 0.0 ! ! D8 D(4,1,8,14) 23.8948 -DE/DX = 0.0 ! ! D9 D(7,1,8,3) -119.5504 -DE/DX = 0.0 ! ! D10 D(7,1,8,14) 150.5623 -DE/DX = 0.0 ! ! D11 D(9,1,8,3) -3.3314 -DE/DX = 0.0 ! ! D12 D(9,1,8,14) -93.2187 -DE/DX = 0.0 ! ! D13 D(4,1,9,2) -113.7832 -DE/DX = 0.0 ! ! D14 D(4,1,9,12) -23.9286 -DE/DX = 0.0 ! ! D15 D(7,1,9,2) 119.5506 -DE/DX = 0.0 ! ! D16 D(7,1,9,12) -150.5947 -DE/DX = 0.0 ! ! D17 D(8,1,9,2) 3.3276 -DE/DX = 0.0 ! ! D18 D(8,1,9,12) 93.1822 -DE/DX = 0.0 ! ! D19 D(5,2,3,6) 0.1626 -DE/DX = 0.0 ! ! D20 D(5,2,3,8) 145.7694 -DE/DX = 0.0 ! ! D21 D(9,2,3,6) -145.6132 -DE/DX = 0.0 ! ! D22 D(9,2,3,8) -0.0064 -DE/DX = 0.0 ! ! D23 D(18,2,3,6) 103.6054 -DE/DX = 0.0 ! ! D24 D(18,2,3,8) -110.7878 -DE/DX = 0.0 ! ! D25 D(3,2,9,1) -2.0994 -DE/DX = 0.0 ! ! D26 D(3,2,9,12) -89.6104 -DE/DX = 0.0 ! ! D27 D(5,2,9,1) -155.3998 -DE/DX = 0.0 ! ! D28 D(5,2,9,12) 117.0892 -DE/DX = 0.0 ! ! D29 D(18,2,9,1) 112.03 -DE/DX = 0.0 ! ! D30 D(18,2,9,12) 24.519 -DE/DX = 0.0 ! ! D31 D(3,2,18,10) 63.1655 -DE/DX = 0.0 ! ! D32 D(3,2,18,16) -58.289 -DE/DX = 0.0 ! ! D33 D(3,2,18,19) 179.5849 -DE/DX = 0.0 ! ! D34 D(5,2,18,10) -163.2925 -DE/DX = 0.0 ! ! D35 D(5,2,18,16) 75.253 -DE/DX = 0.0 ! ! D36 D(5,2,18,19) -46.8731 -DE/DX = 0.0 ! ! D37 D(9,2,18,10) -52.0387 -DE/DX = 0.0 ! ! D38 D(9,2,18,16) -173.4933 -DE/DX = 0.0 ! ! D39 D(9,2,18,19) 64.3806 -DE/DX = 0.0 ! ! D40 D(2,3,8,1) 2.1097 -DE/DX = 0.0 ! ! D41 D(2,3,8,14) 89.7065 -DE/DX = 0.0 ! ! D42 D(6,3,8,1) 155.2705 -DE/DX = 0.0 ! ! D43 D(6,3,8,14) -117.1327 -DE/DX = 0.0 ! ! D44 D(1,4,12,9) -18.4861 -DE/DX = 0.0 ! ! D45 D(1,4,12,10) 69.2602 -DE/DX = 0.0 ! ! D46 D(14,4,12,9) -116.9135 -DE/DX = 0.0 ! ! D47 D(14,4,12,10) -29.1672 -DE/DX = 0.0 ! ! D48 D(1,4,14,8) 18.4483 -DE/DX = 0.0 ! ! D49 D(1,4,14,11) -69.2632 -DE/DX = 0.0 ! ! D50 D(12,4,14,8) 116.9028 -DE/DX = 0.0 ! ! D51 D(12,4,14,11) 29.1914 -DE/DX = 0.0 ! ! D52 D(1,8,14,4) -13.4376 -DE/DX = 0.0 ! ! D53 D(1,8,14,11) 104.9692 -DE/DX = 0.0 ! ! D54 D(3,8,14,4) -120.8277 -DE/DX = 0.0 ! ! D55 D(3,8,14,11) -2.4209 -DE/DX = 0.0 ! ! D56 D(1,9,12,4) 13.4639 -DE/DX = 0.0 ! ! D57 D(1,9,12,10) -105.0273 -DE/DX = 0.0 ! ! D58 D(2,9,12,4) 120.8531 -DE/DX = 0.0 ! ! D59 D(2,9,12,10) 2.3618 -DE/DX = 0.0 ! ! D60 D(12,10,11,14) 0.081 -DE/DX = 0.0 ! ! D61 D(12,10,11,15) 116.2772 -DE/DX = 0.0 ! ! D62 D(12,10,11,22) -123.4752 -DE/DX = 0.0 ! ! D63 D(13,10,11,14) -116.1118 -DE/DX = 0.0 ! ! D64 D(13,10,11,15) 0.0844 -DE/DX = 0.0 ! ! D65 D(13,10,11,22) 120.332 -DE/DX = 0.0 ! ! D66 D(18,10,11,14) 123.6284 -DE/DX = 0.0 ! ! D67 D(18,10,11,15) -120.1754 -DE/DX = 0.0 ! ! D68 D(18,10,11,22) 0.0722 -DE/DX = 0.0 ! ! D69 D(11,10,12,4) 26.5614 -DE/DX = 0.0 ! ! D70 D(11,10,12,9) 83.2999 -DE/DX = 0.0 ! ! D71 D(13,10,12,4) 145.0952 -DE/DX = 0.0 ! ! D72 D(13,10,12,9) -158.1662 -DE/DX = 0.0 ! ! D73 D(18,10,12,4) -98.6398 -DE/DX = 0.0 ! ! D74 D(18,10,12,9) -41.9013 -DE/DX = 0.0 ! ! D75 D(11,10,18,2) -67.2396 -DE/DX = 0.0 ! ! D76 D(11,10,18,16) 33.566 -DE/DX = 0.0 ! ! D77 D(11,10,18,19) -169.5731 -DE/DX = 0.0 ! ! D78 D(12,10,18,2) 56.6758 -DE/DX = 0.0 ! ! D79 D(12,10,18,16) 157.4815 -DE/DX = 0.0 ! ! D80 D(12,10,18,19) -45.6577 -DE/DX = 0.0 ! ! D81 D(13,10,18,2) 171.5676 -DE/DX = 0.0 ! ! D82 D(13,10,18,16) -87.6267 -DE/DX = 0.0 ! ! D83 D(13,10,18,19) 69.2342 -DE/DX = 0.0 ! ! D84 D(10,11,14,4) -26.6306 -DE/DX = 0.0 ! ! D85 D(10,11,14,8) -83.2988 -DE/DX = 0.0 ! ! D86 D(15,11,14,4) -145.1642 -DE/DX = 0.0 ! ! D87 D(15,11,14,8) 158.1676 -DE/DX = 0.0 ! ! D88 D(22,11,14,4) 98.5765 -DE/DX = 0.0 ! ! D89 D(22,11,14,8) 41.9083 -DE/DX = 0.0 ! ! D90 D(10,11,22,20) -33.6848 -DE/DX = 0.0 ! ! D91 D(10,11,22,23) 169.5737 -DE/DX = 0.0 ! ! D92 D(14,11,22,20) -157.6057 -DE/DX = 0.0 ! ! D93 D(14,11,22,23) 45.6529 -DE/DX = 0.0 ! ! D94 D(15,11,22,20) 87.4999 -DE/DX = 0.0 ! ! D95 D(15,11,22,23) -69.2416 -DE/DX = 0.0 ! ! D96 D(17,16,18,2) -103.6186 -DE/DX = 0.0 ! ! D97 D(17,16,18,10) 154.6555 -DE/DX = 0.0 ! ! D98 D(17,16,18,19) -0.8359 -DE/DX = 0.0 ! ! D99 D(20,16,18,2) 66.455 -DE/DX = 0.0 ! ! D100 D(20,16,18,10) -35.2708 -DE/DX = 0.0 ! ! D101 D(20,16,18,19) 169.2378 -DE/DX = 0.0 ! ! D102 D(17,16,20,21) -0.0073 -DE/DX = 0.0 ! ! D103 D(17,16,20,22) 170.1624 -DE/DX = 0.0 ! ! D104 D(18,16,20,21) -170.185 -DE/DX = 0.0 ! ! D105 D(18,16,20,22) -0.0153 -DE/DX = 0.0 ! ! D106 D(16,20,22,11) 35.3273 -DE/DX = 0.0 ! ! D107 D(16,20,22,23) -169.3058 -DE/DX = 0.0 ! ! D108 D(21,20,22,11) -154.6066 -DE/DX = 0.0 ! ! D109 D(21,20,22,23) 0.7603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363536 -0.001836 0.345961 2 6 0 -0.623518 -0.699151 -1.001950 3 6 0 -0.623719 0.701682 -0.999240 4 1 0 -2.225469 -0.003888 1.434772 5 1 0 -0.358397 -1.413993 -1.757530 6 1 0 -0.360750 1.418996 -1.753358 7 1 0 -3.403903 -0.001518 -0.005664 8 8 0 -1.697361 1.164448 -0.206594 9 8 0 -1.696651 -1.165610 -0.211194 10 6 0 0.695982 -0.772127 1.435967 11 6 0 0.695678 0.768894 1.437901 12 1 0 -0.297010 -1.162424 1.737061 13 1 0 1.410591 -1.144710 2.199453 14 1 0 -0.296981 1.158016 1.741357 15 1 0 1.411278 1.139808 2.201280 16 6 0 2.026884 -0.701462 -0.694326 17 1 0 2.625532 -1.245320 -1.418103 18 6 0 1.094344 -1.354707 0.103973 19 1 0 0.935764 -2.428463 0.008882 20 6 0 2.025935 0.704865 -0.692786 21 1 0 2.623895 1.251180 -1.415238 22 6 0 1.092144 1.355026 0.106828 23 1 0 0.932996 2.429007 0.014712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308847 0.000000 3 C 2.308996 1.400835 0.000000 4 H 1.097531 2.997874 2.997973 0.000000 5 H 3.231012 1.073401 2.263068 3.957922 0.000000 6 H 3.230644 2.262787 1.073493 3.958023 2.832993 7 H 1.098183 3.034768 3.034980 1.861066 3.786717 8 O 1.452352 2.293192 1.412496 2.082784 3.293415 9 O 1.452421 1.412266 2.293246 2.082895 2.060042 10 C 3.337980 2.773058 3.137508 3.020773 3.423759 11 C 3.338434 3.138201 2.772179 3.021638 4.010841 12 H 2.748208 2.797036 3.327006 2.269921 3.504171 13 H 4.357249 3.819045 4.216540 3.886791 4.342757 14 H 2.750098 3.328878 2.797476 2.272241 4.342949 15 H 4.358300 4.216972 3.817918 3.888638 5.032477 16 C 4.565902 2.668196 3.014545 4.806472 2.706966 17 H 5.435896 3.320815 3.811023 5.763007 3.007905 18 C 3.720988 2.145663 2.897853 3.823205 2.362025 19 H 4.109443 2.538438 3.639520 4.231444 2.413341 20 C 4.565729 3.014374 2.667320 4.806586 3.362778 21 H 5.435654 3.810549 3.319939 5.763165 4.014271 22 C 3.720212 2.896986 2.143462 3.823171 3.639693 23 H 4.109239 3.638916 2.536752 4.232192 4.424611 6 7 8 9 10 6 H 0.000000 7 H 3.785905 0.000000 8 O 2.060049 2.076568 0.000000 9 O 3.292885 2.076550 2.330062 0.000000 10 C 4.011172 4.413751 3.489473 2.931325 0.000000 11 C 3.423858 4.414066 2.930437 3.490710 1.541022 12 H 4.341752 3.746675 3.339627 2.398897 1.108613 13 H 5.033383 5.417451 4.558578 3.932761 1.110132 14 H 3.505027 3.748276 2.399087 3.342271 2.191960 15 H 4.342487 5.418413 3.932188 4.560067 2.180103 16 C 3.364325 5.518843 4.193984 3.783328 2.512856 17 H 4.016074 6.316337 5.095305 4.488235 3.477469 18 C 3.641483 4.698656 3.773090 2.815092 1.507415 19 H 4.425989 4.972222 4.459685 2.927942 2.199435 20 C 2.707593 5.518538 3.782927 4.193836 2.912365 21 H 3.008420 6.315892 4.487938 5.094871 3.992491 22 C 2.361204 4.697585 2.813519 3.772548 2.539357 23 H 2.412462 4.971575 2.926920 4.459524 3.510471 11 12 13 14 15 11 C 0.000000 12 H 2.192011 0.000000 13 H 2.180124 1.769186 0.000000 14 H 1.108545 2.320444 2.903135 0.000000 15 H 1.110140 2.904139 2.284519 1.769183 0.000000 16 C 2.912121 3.394792 2.991695 3.845850 3.486228 17 H 3.992261 4.301532 3.817448 4.929431 4.501465 18 C 2.539287 2.154023 2.129588 3.306144 3.274408 19 H 3.510388 2.471677 2.583037 4.169408 4.214888 20 C 2.512670 3.845387 3.487781 3.395046 2.990418 21 H 3.477214 4.928910 4.503152 4.301661 3.816025 22 C 1.507478 3.305293 3.275540 2.154104 2.129529 23 H 2.199492 4.168666 4.215761 2.471754 2.582996 16 17 18 19 20 16 C 0.000000 17 H 1.085363 0.000000 18 C 1.390554 2.161762 0.000000 19 H 2.160458 2.508272 1.089561 0.000000 20 C 1.406328 2.165369 2.396774 3.390952 0.000000 21 H 2.165397 2.496501 3.382036 4.291581 1.085334 22 C 2.396817 3.382084 2.709735 3.787986 1.390704 23 H 3.391042 4.291656 3.788204 4.857475 2.160494 21 22 23 21 H 0.000000 22 C 2.161881 0.000000 23 H 2.508221 1.089610 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361275 -0.000225 0.359583 2 6 0 -0.628642 -0.700396 -0.996336 3 6 0 -0.628249 0.700439 -0.995833 4 1 0 -2.217499 -0.000620 1.447657 5 1 0 -0.367784 -1.416539 -1.752167 6 1 0 -0.368943 1.416454 -1.752451 7 1 0 -3.403473 -0.000022 0.013421 8 8 0 -1.697526 1.164906 -0.198297 9 8 0 -1.697805 -1.165156 -0.199227 10 6 0 0.703600 -0.770089 1.434738 11 6 0 0.703943 0.770933 1.434243 12 1 0 -0.287960 -1.159493 1.741652 13 1 0 1.422051 -1.141770 2.195051 14 1 0 -0.286948 1.160951 1.742289 15 1 0 1.423692 1.142747 2.193273 16 6 0 2.023337 -0.703341 -0.702616 17 1 0 2.617954 -1.248590 -1.428665 18 6 0 1.094728 -1.354934 0.101593 19 1 0 0.935207 -2.428772 0.009029 20 6 0 2.022978 0.702987 -0.703289 21 1 0 2.617365 1.247911 -1.429728 22 6 0 1.093663 1.354800 0.100186 23 1 0 0.934478 2.428702 0.007213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998588 1.0976823 1.0231123 ********************************************************************** 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 -- -1.16989 -1.08390 -1.06194 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94383 -0.87094 -0.80574 -0.78358 -0.76469 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59963 -0.57199 Alpha occ. eigenvalues -- -0.57090 -0.55802 -0.52434 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48982 -0.47422 -0.46326 -0.43308 Alpha occ. eigenvalues -- -0.42414 -0.42274 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07901 0.08624 Alpha virt. eigenvalues -- 0.10960 0.15051 0.15319 0.15900 0.16614 Alpha virt. eigenvalues -- 0.17784 0.17928 0.18452 0.18524 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21795 Alpha virt. eigenvalues -- 0.22339 0.23072 0.23448 0.23710 0.23925 Alpha virt. eigenvalues -- 0.23989 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08390 -1.06194 -0.97187 -0.94749 1 1 C 1S 0.33188 -0.11899 0.00041 -0.34957 0.29624 2 1PX 0.15150 -0.02321 0.00013 0.02437 -0.03455 3 1PY -0.00005 0.00021 0.25059 0.00001 0.00048 4 1PZ -0.11799 0.04121 0.00000 -0.04424 0.00186 5 2 C 1S 0.29190 0.07885 -0.15742 0.36385 -0.22010 6 1PX -0.13056 0.09784 0.11548 0.00273 0.01744 7 1PY 0.07000 0.01779 0.11113 0.07834 -0.04216 8 1PZ 0.10485 -0.00703 -0.08460 -0.04910 0.00421 9 3 C 1S 0.29174 0.07932 0.15750 0.36398 -0.22126 10 1PX -0.13044 0.09767 -0.11566 0.00270 0.01679 11 1PY -0.07012 -0.01750 0.11095 -0.07822 0.04132 12 1PZ 0.10468 -0.00682 0.08469 -0.04918 0.00421 13 4 H 1S 0.10832 -0.02759 0.00014 -0.18245 0.12004 14 5 H 1S 0.07242 0.05040 -0.06546 0.16172 -0.08292 15 6 H 1S 0.07241 0.05055 0.06542 0.16186 -0.08396 16 7 H 1S 0.10118 -0.04734 0.00015 -0.15743 0.14583 17 8 O 1S 0.47105 -0.14623 0.62454 -0.04709 0.05266 18 1PX 0.05739 0.03533 0.05463 0.16513 -0.14908 19 1PY -0.21075 0.05195 -0.08876 0.04783 -0.05392 20 1PZ -0.03219 -0.00512 -0.03457 -0.15665 0.10315 21 9 O 1S 0.47159 -0.14745 -0.62396 -0.04710 0.05136 22 1PX 0.05754 0.03513 -0.05481 0.16509 -0.14828 23 1PY 0.21085 -0.05211 -0.08839 -0.04773 0.05354 24 1PZ -0.03210 -0.00506 0.03459 -0.15668 0.10287 25 10 C 1S 0.08103 0.32363 -0.02525 -0.30817 -0.28202 26 1PX -0.01141 0.03523 0.00475 0.00649 0.03109 27 1PY 0.01306 0.04998 0.01496 -0.05612 -0.05112 28 1PZ -0.02364 -0.07932 0.01052 -0.03802 -0.04122 29 11 C 1S 0.08101 0.32374 0.02471 -0.30769 -0.28533 30 1PX -0.01141 0.03516 -0.00487 0.00653 0.03073 31 1PY -0.01308 -0.04998 0.01504 0.05639 0.04912 32 1PZ -0.02364 -0.07935 -0.01041 -0.03823 -0.04011 33 12 H 1S 0.04717 0.11254 -0.02055 -0.14392 -0.13353 34 13 H 1S 0.02513 0.12578 -0.00908 -0.14082 -0.12336 35 14 H 1S 0.04710 0.11260 0.02039 -0.14368 -0.13507 36 15 H 1S 0.02513 0.12587 0.00885 -0.14058 -0.12487 37 16 C 1S 0.05035 0.35478 -0.01539 0.14076 0.38632 38 1PX -0.02394 -0.08925 0.00898 -0.01432 0.01113 39 1PY 0.00885 0.06373 0.01125 0.03210 0.09375 40 1PZ 0.01352 0.07422 -0.00408 -0.03802 -0.02264 41 17 H 1S 0.01265 0.10627 -0.00645 0.06568 0.16531 42 18 C 1S 0.07562 0.34936 -0.04584 -0.01462 0.04706 43 1PX -0.01823 0.03885 0.01507 0.02028 0.12756 44 1PY 0.02590 0.10886 0.00239 -0.00170 0.03197 45 1PZ 0.00110 0.00641 0.00276 -0.13298 -0.13721 46 19 H 1S 0.02717 0.11181 -0.02578 -0.00014 0.00102 47 20 C 1S 0.05035 0.35481 0.01463 0.14117 0.38278 48 1PX -0.02394 -0.08926 -0.00884 -0.01449 0.01234 49 1PY -0.00885 -0.06368 0.01140 -0.03185 -0.09628 50 1PZ 0.01353 0.07429 0.00393 -0.03787 -0.02348 51 21 H 1S 0.01265 0.10628 0.00621 0.06585 0.16368 52 22 C 1S 0.07567 0.34954 0.04525 -0.01364 0.04040 53 1PX -0.01825 0.03893 -0.01524 0.02015 0.12708 54 1PY -0.02592 -0.10880 0.00260 0.00162 -0.03228 55 1PZ 0.00111 0.00654 -0.00276 -0.13302 -0.13709 56 23 H 1S 0.02718 0.11191 0.02561 0.00032 -0.00215 6 7 8 9 10 O O O O O Eigenvalues -- -0.94383 -0.87094 -0.80574 -0.78358 -0.76469 1 1 C 1S 0.00257 0.43115 0.00020 -0.00012 0.04220 2 1PX -0.00032 -0.09788 -0.00003 0.00007 -0.02500 3 1PY -0.06678 -0.00018 0.27614 0.10157 0.00038 4 1PZ 0.00004 0.08096 0.00017 0.00008 0.01771 5 2 C 1S -0.08440 0.26137 0.33708 0.09363 -0.04158 6 1PX -0.05035 0.11508 -0.02717 -0.02452 0.06268 7 1PY 0.05858 0.21545 -0.22890 -0.06355 -0.08167 8 1PZ -0.00108 -0.11208 -0.03631 0.00890 0.03016 9 3 C 1S 0.08056 0.26149 -0.33678 -0.09374 -0.04228 10 1PX 0.05078 0.11494 0.02727 0.02456 0.06296 11 1PY 0.05940 -0.21532 -0.22907 -0.06341 0.08115 12 1PZ 0.00128 -0.11230 0.03609 -0.00895 0.03029 13 4 H 1S 0.00107 0.23112 0.00013 0.00000 0.02114 14 5 H 1S -0.07258 0.10561 0.25186 0.05412 0.01581 15 6 H 1S 0.07106 0.10572 -0.25171 -0.05413 0.01521 16 7 H 1S 0.00127 0.23010 0.00011 -0.00010 0.03093 17 8 O 1S -0.09050 -0.37429 0.10958 0.04693 0.03751 18 1PX 0.05379 -0.09063 -0.28280 -0.11644 -0.01557 19 1PY 0.02181 -0.16762 -0.06265 -0.02355 0.03593 20 1PZ -0.02304 0.07003 0.24508 0.06987 0.03469 21 9 O 1S 0.09127 -0.37397 -0.10999 -0.04673 0.03730 22 1PX -0.05632 -0.09071 0.28282 0.11648 -0.01480 23 1PY 0.02267 0.16768 -0.06239 -0.02366 -0.03613 24 1PZ 0.02493 0.07031 -0.24513 -0.06989 0.03398 25 10 C 1S -0.23633 -0.02619 -0.17084 0.31606 -0.15471 26 1PX -0.02781 -0.02645 -0.01189 -0.02757 0.03885 27 1PY 0.13903 -0.00043 0.09416 -0.17124 -0.15159 28 1PZ 0.07859 -0.00224 -0.00709 0.03241 -0.19131 29 11 C 1S 0.23267 -0.02659 0.17126 -0.31595 -0.15476 30 1PX 0.02818 -0.02641 0.01190 0.02747 0.03881 31 1PY 0.13964 0.00022 0.09384 -0.17136 0.15142 32 1PZ -0.07923 -0.00222 0.00741 -0.03217 -0.19144 33 12 H 1S -0.10681 0.00715 -0.09151 0.19324 -0.08798 34 13 H 1S -0.11179 -0.02187 -0.10074 0.17616 -0.10277 35 14 H 1S 0.10510 0.00686 0.09172 -0.19320 -0.08808 36 15 H 1S 0.11020 -0.02208 0.10100 -0.17604 -0.10272 37 16 C 1S -0.23516 -0.07768 0.01005 -0.29716 -0.19347 38 1PX 0.07878 -0.02541 -0.00858 0.01662 -0.17500 39 1PY 0.17010 -0.01737 -0.00551 0.19938 -0.22343 40 1PZ -0.06417 -0.01096 -0.02748 0.01106 0.15057 41 17 H 1S -0.10798 -0.03514 0.01397 -0.19228 -0.13863 42 18 C 1S -0.45364 -0.02352 -0.05791 -0.06529 0.36556 43 1PX -0.03292 -0.04075 -0.02468 -0.17607 -0.02634 44 1PY 0.01900 0.00075 -0.00309 -0.00852 -0.13716 45 1PZ -0.00289 -0.01757 -0.11102 0.23806 -0.01584 46 19 H 1S -0.21777 -0.00839 -0.01308 -0.01926 0.25248 47 20 C 1S 0.24032 -0.07761 -0.00970 0.29758 -0.19326 48 1PX -0.07867 -0.02545 0.00888 -0.01654 -0.17511 49 1PY 0.16883 0.01739 -0.00591 0.19901 0.22361 50 1PZ 0.06372 -0.01101 0.02728 -0.01148 0.15038 51 21 H 1S 0.11019 -0.03509 -0.01376 0.19254 -0.13849 52 22 C 1S 0.45425 -0.02361 0.05708 0.06493 0.36568 53 1PX 0.03478 -0.04074 0.02499 0.17606 -0.02611 54 1PY 0.01863 -0.00085 -0.00334 -0.00879 0.13712 55 1PZ 0.00118 -0.01783 0.11117 -0.23804 -0.01593 56 23 H 1S 0.21777 -0.00848 0.01249 0.01902 0.25248 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59963 -0.57199 1 1 C 1S -0.09886 0.01925 0.03066 0.00001 0.14294 2 1PX 0.32119 0.22140 -0.05159 -0.00021 -0.31545 3 1PY -0.00004 -0.00020 -0.00017 0.15640 0.00242 4 1PZ -0.05344 0.41426 0.23599 -0.00051 0.15256 5 2 C 1S -0.07132 0.01605 0.04086 -0.03971 -0.02307 6 1PX -0.05323 0.09241 0.14231 -0.10823 -0.25631 7 1PY 0.25460 -0.06658 -0.09493 0.02858 -0.17961 8 1PZ 0.25146 0.13373 -0.03162 0.05790 0.20450 9 3 C 1S -0.07138 0.01604 0.04091 0.03947 -0.02010 10 1PX -0.05313 0.09243 0.14217 0.10773 -0.25355 11 1PY -0.25472 0.06643 0.09481 0.02867 0.18145 12 1PZ 0.25141 0.13389 -0.03133 -0.05760 0.20075 13 4 H 1S -0.07019 0.30838 0.16760 -0.00038 0.15748 14 5 H 1S -0.26667 0.00223 0.09433 -0.08640 -0.07449 15 6 H 1S -0.26676 0.00196 0.09403 0.08599 -0.06954 16 7 H 1S -0.23990 -0.20483 0.00458 0.00026 0.25890 17 8 O 1S -0.14363 -0.00070 0.12559 -0.02658 -0.15378 18 1PX 0.11173 0.23620 0.02317 -0.12713 0.31579 19 1PY -0.27352 0.06613 0.21346 -0.04294 -0.00490 20 1PZ 0.09808 0.21806 0.10821 0.11750 -0.29290 21 9 O 1S -0.14367 -0.00070 0.12562 0.02608 -0.15269 22 1PX 0.11180 0.23618 0.02287 0.12698 0.31995 23 1PY 0.27354 -0.06636 -0.21366 -0.04224 0.00338 24 1PZ 0.09825 0.21802 0.10825 -0.11833 -0.29535 25 10 C 1S -0.03708 -0.02620 -0.01659 0.16844 -0.00921 26 1PX 0.01446 -0.23280 -0.02066 -0.00303 0.01696 27 1PY 0.03132 -0.06320 0.14499 -0.06463 -0.02041 28 1PZ -0.12961 0.02880 -0.14799 0.17471 -0.08649 29 11 C 1S -0.03698 -0.02644 -0.01689 -0.16835 -0.00799 30 1PX 0.01450 -0.23270 -0.02067 0.00286 0.01631 31 1PY -0.03137 0.06323 -0.14520 -0.06488 0.02080 32 1PZ -0.12957 0.02852 -0.14816 -0.17462 -0.08478 33 12 H 1S -0.05290 0.16732 -0.04658 0.12667 -0.02332 34 13 H 1S -0.07540 -0.08099 -0.11855 0.17294 -0.03348 35 14 H 1S -0.05300 0.16698 -0.04698 -0.12679 -0.02197 36 15 H 1S -0.07523 -0.08136 -0.11874 -0.17285 -0.03220 37 16 C 1S -0.01435 0.02962 -0.03564 0.23074 0.01875 38 1PX -0.06882 0.07047 -0.19163 0.12897 0.05182 39 1PY 0.06270 -0.03292 0.19557 -0.13125 0.06946 40 1PZ 0.11717 -0.16568 0.15856 -0.10405 0.04399 41 17 H 1S -0.10099 0.12014 -0.21917 0.25451 -0.01471 42 18 C 1S 0.02668 -0.01483 -0.05604 -0.22117 0.01036 43 1PX 0.01829 -0.11290 -0.03098 0.13862 -0.00467 44 1PY 0.12924 -0.12162 0.29064 0.17471 0.02402 45 1PZ 0.03984 -0.06275 -0.01518 0.00367 0.08122 46 19 H 1S -0.07854 0.08645 -0.20901 -0.24501 -0.01357 47 20 C 1S -0.01414 0.02914 -0.03608 -0.23073 0.01982 48 1PX -0.06875 0.07028 -0.19174 -0.12881 0.05264 49 1PY -0.06251 0.03252 -0.19578 -0.13113 -0.06884 50 1PZ 0.11720 -0.16549 0.15887 0.10426 0.04268 51 21 H 1S -0.10082 0.11965 -0.21959 -0.25448 -0.01300 52 22 C 1S 0.02663 -0.01433 -0.05562 0.22128 0.00828 53 1PX 0.01852 -0.11332 -0.03125 -0.13853 -0.00484 54 1PY -0.12939 0.12168 -0.29038 0.17469 -0.02492 55 1PZ 0.04003 -0.06263 -0.01498 -0.00374 0.08054 56 23 H 1S -0.07873 0.08676 -0.20863 0.24501 -0.01515 16 17 18 19 20 O O O O O Eigenvalues -- -0.57090 -0.55802 -0.52434 -0.50339 -0.50086 1 1 C 1S -0.00105 0.04209 -0.00938 0.00034 0.06155 2 1PX 0.00277 0.17033 0.03568 0.00205 0.35319 3 1PY 0.33319 -0.00056 0.00018 -0.03262 -0.00004 4 1PZ -0.00026 0.31547 0.06640 -0.00056 -0.10036 5 2 C 1S -0.19157 0.03230 0.03610 0.03487 -0.06876 6 1PX -0.17172 -0.05530 0.03764 -0.02227 -0.08288 7 1PY 0.11980 -0.01973 0.06599 -0.00544 -0.37809 8 1PZ 0.25121 -0.04666 -0.06024 -0.03387 -0.18553 9 3 C 1S 0.19198 0.03185 0.03627 -0.03553 -0.06858 10 1PX 0.17537 -0.05585 0.03761 0.02156 -0.08337 11 1PY 0.11713 0.01953 -0.06588 -0.00148 0.37824 12 1PZ -0.25467 -0.04630 -0.06046 0.03175 -0.18625 13 4 H 1S -0.00063 0.24202 0.03325 -0.00003 0.00039 14 5 H 1S -0.31399 0.03783 0.01924 0.02298 0.22984 15 6 H 1S 0.31522 0.03730 0.01950 -0.02045 0.23030 16 7 H 1S -0.00236 -0.16576 -0.04647 -0.00122 -0.20872 17 8 O 1S -0.08150 -0.00274 0.04426 0.01702 -0.12830 18 1PX -0.28090 0.12036 -0.04561 0.06750 -0.01501 19 1PY -0.12335 0.01088 0.06029 0.07428 -0.29020 20 1PZ 0.16284 0.06756 0.08004 0.10049 -0.06409 21 9 O 1S 0.08392 -0.00297 0.04446 -0.01837 -0.12836 22 1PX 0.27635 0.11988 -0.04537 -0.06776 -0.01357 23 1PY -0.12374 -0.01063 -0.06073 0.07754 0.29007 24 1PZ -0.15799 0.06818 0.07997 -0.10076 -0.06200 25 10 C 1S -0.07144 -0.02960 -0.00607 0.03419 -0.00944 26 1PX 0.03940 0.37893 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H 1S 0.09260 -0.02044 0.03745 -0.26627 0.01416 47 20 C 1S 0.05144 -0.00200 -0.00958 -0.01724 0.01893 48 1PX 0.03300 0.00204 0.24111 0.18622 -0.03871 49 1PY 0.02519 0.11427 -0.27992 0.02302 -0.16972 50 1PZ -0.07541 0.12482 -0.07030 -0.24677 0.07259 51 21 H 1S 0.08424 -0.01888 0.02524 0.19906 -0.10508 52 22 C 1S -0.11597 -0.02131 0.01449 -0.08568 -0.00339 53 1PX -0.01800 0.20339 -0.15310 -0.15812 -0.00504 54 1PY -0.06116 0.01660 0.04533 0.38800 0.00975 55 1PZ -0.04989 -0.02977 0.35745 -0.06271 0.01730 56 23 H 1S -0.09261 -0.01976 0.03739 0.26640 0.01155 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48982 -0.47422 -0.46326 -0.43308 1 1 C 1S -0.03248 -0.00009 0.00016 -0.04674 -0.00004 2 1PX -0.11598 -0.00016 0.00039 0.07407 0.00008 3 1PY -0.00047 -0.21953 -0.07746 -0.00010 0.00724 4 1PZ -0.00479 0.00016 -0.00010 0.24126 0.00029 5 2 C 1S 0.01107 0.07851 0.00372 -0.01101 -0.01940 6 1PX -0.00356 -0.06738 -0.17455 -0.23580 -0.05499 7 1PY 0.12824 0.02968 0.03098 0.18141 0.01881 8 1PZ 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0.17644 35 14 H 1S 0.30622 0.05231 0.02912 0.14678 0.08262 36 15 H 1S -0.35488 -0.02547 -0.00722 -0.03147 0.17495 37 16 C 1S 0.04265 -0.04768 0.05147 0.41170 -0.17318 38 1PX -0.12550 0.01541 -0.02684 -0.12992 -0.04934 39 1PY -0.03218 0.02192 -0.00556 0.04677 0.09484 40 1PZ 0.14437 0.00527 0.02694 0.08518 0.05070 41 17 H 1S 0.11835 0.03737 -0.01877 -0.18689 0.22827 42 18 C 1S -0.17528 -0.02257 -0.06706 -0.33508 -0.16791 43 1PX -0.11676 0.00430 -0.02388 -0.12716 0.11194 44 1PY -0.05926 0.10389 0.02234 0.00490 0.31610 45 1PZ 0.00203 -0.01734 0.02741 0.12896 -0.00103 46 19 H 1S 0.06437 0.10193 0.06007 0.25889 0.41782 47 20 C 1S 0.04268 -0.04718 -0.05196 -0.41089 -0.17452 48 1PX -0.12538 0.01518 0.02706 0.12966 -0.04870 49 1PY 0.03201 -0.02159 -0.00580 0.04724 -0.09407 50 1PZ 0.14411 0.00559 -0.02688 -0.08500 0.05045 51 21 H 1S 0.11822 0.03706 0.01911 0.18638 0.22851 52 22 C 1S -0.17532 -0.02338 0.06696 0.33508 -0.16708 53 1PX -0.11663 0.00396 0.02393 0.12677 0.11209 54 1PY 0.05927 -0.10425 0.02132 0.00616 -0.31657 55 1PZ 0.00163 -0.01703 -0.02750 -0.12865 -0.00119 56 23 H 1S 0.06442 0.10268 -0.05922 -0.26007 0.41751 51 52 53 54 55 V V V V V Eigenvalues -- 0.22339 0.23072 0.23448 0.23710 0.23925 1 1 C 1S -0.00007 0.02500 0.00012 -0.00006 0.00028 2 1PX 0.00004 -0.00723 -0.00005 0.00003 -0.00013 3 1PY -0.00716 0.00002 -0.00112 -0.01215 0.00392 4 1PZ -0.00011 0.02466 0.00014 -0.00006 0.00039 5 2 C 1S 0.00281 -0.01426 -0.00693 0.00471 -0.00413 6 1PX 0.00098 -0.00281 -0.01417 -0.01213 0.00106 7 1PY -0.00067 0.01259 0.02187 0.00376 -0.01152 8 1PZ 0.00162 0.00158 0.00437 0.00309 -0.00909 9 3 C 1S -0.00302 -0.01427 0.00685 -0.00474 0.00397 10 1PX -0.00105 -0.00293 0.01417 0.01213 -0.00087 11 1PY -0.00087 -0.01283 0.02182 0.00373 -0.01163 12 1PZ -0.00148 0.00168 -0.00439 -0.00306 0.00896 13 4 H 1S 0.00019 -0.05210 -0.00029 0.00014 -0.00074 14 5 H 1S 0.00194 0.01970 0.02898 0.00357 -0.00978 15 6 H 1S -0.00158 0.01996 -0.02889 -0.00350 0.00988 16 7 H 1S 0.00005 -0.01283 -0.00007 0.00005 -0.00015 17 8 O 1S -0.00009 0.00125 0.00094 0.00095 -0.00027 18 1PX -0.00269 0.00203 -0.00143 -0.00701 0.00109 19 1PY -0.00377 0.00070 -0.00269 -0.00712 0.00342 20 1PZ -0.00367 -0.00977 0.00161 -0.01176 0.00186 21 9 O 1S 0.00008 0.00126 -0.00093 -0.00096 0.00032 22 1PX 0.00274 0.00200 0.00143 0.00700 -0.00114 23 1PY -0.00381 -0.00064 -0.00268 -0.00712 0.00355 24 1PZ 0.00367 -0.00979 -0.00170 0.01177 -0.00217 25 10 C 1S -0.06991 -0.17873 -0.08097 0.34700 -0.20528 26 1PX -0.43265 0.02861 0.05031 -0.12548 -0.04718 27 1PY 0.01648 0.11671 0.09736 -0.06325 -0.05224 28 1PZ -0.14236 -0.10149 0.00999 0.21321 -0.00647 29 11 C 1S 0.07036 -0.17837 0.07920 -0.34713 0.19914 30 1PX 0.43323 0.02825 -0.04997 0.12544 0.04840 31 1PY 0.01652 -0.11725 0.09625 -0.06351 -0.05587 32 1PZ 0.14226 -0.10088 -0.01072 -0.21340 0.00478 33 12 H 1S -0.28214 0.19494 0.12033 -0.37953 0.08068 34 13 H 1S 0.40577 0.17591 0.04379 -0.27871 0.14048 35 14 H 1S 0.28205 0.19464 -0.11854 0.37994 -0.07483 36 15 H 1S 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0.08556 -0.03080 56 23 H 1S 0.10223 -0.30181 0.29159 0.01209 -0.25882 56 V Eigenvalues -- 0.23989 1 1 C 1S -0.02699 2 1PX 0.01295 3 1PY 0.00005 4 1PZ -0.03743 5 2 C 1S 0.00720 6 1PX -0.00835 7 1PY -0.00440 8 1PZ 0.00729 9 3 C 1S 0.00729 10 1PX -0.00839 11 1PY 0.00419 12 1PZ 0.00752 13 4 H 1S 0.07147 14 5 H 1S -0.00409 15 6 H 1S -0.00392 16 7 H 1S 0.01444 17 8 O 1S -0.00269 18 1PX 0.00289 19 1PY 0.00669 20 1PZ 0.01518 21 9 O 1S -0.00268 22 1PX 0.00286 23 1PY -0.00661 24 1PZ 0.01511 25 10 C 1S 0.31386 26 1PX -0.06497 27 1PY -0.18824 28 1PZ 0.08930 29 11 C 1S 0.31830 30 1PX -0.06436 31 1PY 0.18755 32 1PZ 0.08966 33 12 H 1S -0.30221 34 13 H 1S -0.23508 35 14 H 1S -0.30463 36 15 H 1S -0.23800 37 16 C 1S -0.21805 38 1PX -0.02721 39 1PY 0.16936 40 1PZ 0.06736 41 17 H 1S 0.26224 42 18 C 1S 0.02748 43 1PX 0.12124 44 1PY 0.00018 45 1PZ -0.17818 46 19 H 1S -0.01271 47 20 C 1S -0.21708 48 1PX -0.03125 49 1PY -0.17379 50 1PZ 0.07260 51 21 H 1S 0.26822 52 22 C 1S 0.02695 53 1PX 0.11979 54 1PY 0.00543 55 1PZ -0.17885 56 23 H 1S -0.01699 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12623 2 1PX -0.10610 0.96817 3 1PY -0.00002 -0.00003 0.68995 4 1PZ 0.08702 0.10471 -0.00016 1.00698 5 2 C 1S 0.02066 0.00149 -0.04166 -0.00458 1.13191 6 1PX -0.02162 0.01414 -0.04740 -0.01915 0.11095 7 1PY -0.05152 -0.02556 -0.01974 0.02521 -0.02417 8 1PZ 0.03385 -0.00023 0.05643 -0.01092 -0.08054 9 3 C 1S 0.02066 0.00152 0.04167 -0.00457 0.32752 10 1PX -0.02164 0.01414 0.04750 -0.01909 0.07593 11 1PY 0.05150 0.02556 -0.01972 -0.02522 -0.48911 12 1PZ 0.03385 -0.00024 -0.05635 -0.01092 0.05366 13 4 H 1S 0.56167 0.13744 -0.00032 0.78849 0.02505 14 5 H 1S 0.04575 0.04741 -0.07371 -0.03659 0.61667 15 6 H 1S 0.04571 0.04738 0.07367 -0.03649 -0.04413 16 7 H 1S 0.55887 -0.75261 0.00016 -0.27985 0.02864 17 8 O 1S 0.06170 0.11827 0.24038 -0.09816 0.01729 18 1PX -0.15778 -0.05791 -0.30136 0.13788 -0.01363 19 1PY -0.34085 -0.39625 -0.45989 0.32909 0.06931 20 1PZ 0.12862 0.13401 0.28027 -0.00482 -0.02901 21 9 O 1S 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0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870155 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.201640 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857848 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.080523 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870185 Mulliken charges: 1 1 C 0.208671 2 C 0.006838 3 C 0.006960 4 H 0.123755 5 H 0.176792 6 H 0.176710 7 H 0.128178 8 O -0.425948 9 O -0.425684 10 C -0.258204 11 C -0.258296 12 H 0.142507 13 H 0.137796 14 H 0.142525 15 H 0.137803 16 C -0.201128 17 H 0.142120 18 C -0.081046 19 H 0.129845 20 C -0.201640 21 H 0.142152 22 C -0.080523 23 H 0.129815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460605 2 C 0.183630 3 C 0.183670 8 O -0.425948 9 O -0.425684 10 C 0.022099 11 C 0.022033 16 C -0.059008 18 C 0.048799 20 C -0.059487 22 C 0.049292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0661 Y= -0.0007 Z= 0.2362 Tot= 0.2453 N-N= 3.833557354242D+02 E-N=-6.904454360568D+02 KE=-3.754887233740D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169886 -1.024669 2 O -1.083899 -1.115508 3 O -1.061944 -0.868999 4 O -0.971868 -0.974448 5 O -0.947491 -0.964088 6 O -0.943826 -0.982715 7 O -0.870944 -0.804202 8 O -0.805735 -0.745599 9 O -0.783581 -0.807121 10 O -0.764691 -0.793706 11 O -0.657736 -0.622432 12 O -0.646356 -0.619362 13 O -0.624528 -0.617265 14 O -0.599633 -0.643746 15 O -0.571989 -0.472014 16 O -0.570902 -0.540319 17 O -0.558022 -0.580413 18 O -0.524336 -0.499580 19 O -0.503394 -0.527432 20 O -0.500861 -0.465178 21 O -0.492314 -0.516457 22 O -0.489820 -0.350483 23 O -0.474225 -0.404718 24 O -0.463260 -0.468001 25 O -0.433077 -0.424508 26 O -0.424139 -0.433404 27 O -0.422743 -0.444419 28 O -0.392721 -0.386264 29 O -0.308205 -0.376281 30 O -0.301889 -0.301107 31 V 0.011600 -0.282803 32 V 0.014577 -0.299734 33 V 0.058984 -0.187652 34 V 0.079006 -0.152291 35 V 0.086238 -0.259071 36 V 0.109596 -0.133741 37 V 0.150508 -0.219142 38 V 0.153193 -0.229125 39 V 0.159004 -0.146326 40 V 0.166138 -0.167068 41 V 0.177843 -0.273436 42 V 0.179278 -0.222139 43 V 0.184517 -0.186233 44 V 0.185237 -0.246039 45 V 0.194129 -0.229585 46 V 0.202619 -0.265625 47 V 0.207599 -0.260454 48 V 0.208745 -0.242842 49 V 0.213919 -0.269466 50 V 0.217954 -0.266524 51 V 0.223392 -0.252214 52 V 0.230716 -0.264185 53 V 0.234480 -0.249941 54 V 0.237099 -0.260439 55 V 0.239246 -0.215116 56 V 0.239891 -0.249457 Total kinetic energy from orbitals=-3.754887233740D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C9H12O2|ST4215|17-Oct-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.363535597,- 0.0018364723,0.3459613799|C,-0.6235182339,-0.6991506132,-1.0019501759| C,-0.6237192258,0.7016818114,-0.9992395803|H,-2.225468807,-0.003887839 9,1.434771891|H,-0.3583967707,-1.413992811,-1.7575296374|H,-0.36074961 26,1.4189956697,-1.7533581463|H,-3.4039031002,-0.0015183768,-0.0056637 045|O,-1.6973607633,1.1644477223,-0.2065938226|O,-1.6966514757,-1.1656 100308,-0.2111944595|C,0.6959821908,-0.7721271884,1.4359672451|C,0.695 677671,0.7688936748,1.437900764|H,-0.297009782,-1.162424242,1.73706056 15|H,1.4105910446,-1.1447095755,2.1994525041|H,-0.2969805572,1.1580156 226,1.7413574671|H,1.4112778414,1.1398084359,2.2012803214|C,2.02688428 52,-0.7014620734,-0.6943262972|H,2.6255316546,-1.2453196636,-1.4181030 868|C,1.0943440847,-1.3547066803,0.1039730397|H,0.9357644485,-2.428463 1294,0.0088823757|C,2.0259354864,0.7048652144,-0.6927859601|H,2.623894 6637,1.2511795597,-1.4152375924|C,1.092143784,1.3550257651,0.106828131 2|H,0.9329957705,2.4290072206,0.0147117825||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.0054329|RMSD=5.924e-009|RMSF=1.681e-005|Dipole=-0.02650 33,-0.0004488,0.092787|PG=C01 [X(C9H12O2)]||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 11:56:22 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.363535597,-0.0018364723,0.3459613799 C,0,-0.6235182339,-0.6991506132,-1.0019501759 C,0,-0.6237192258,0.7016818114,-0.9992395803 H,0,-2.225468807,-0.0038878399,1.434771891 H,0,-0.3583967707,-1.413992811,-1.7575296374 H,0,-0.3607496126,1.4189956697,-1.7533581463 H,0,-3.4039031002,-0.0015183768,-0.0056637045 O,0,-1.6973607633,1.1644477223,-0.2065938226 O,0,-1.6966514757,-1.1656100308,-0.2111944595 C,0,0.6959821908,-0.7721271884,1.4359672451 C,0,0.695677671,0.7688936748,1.437900764 H,0,-0.297009782,-1.162424242,1.7370605615 H,0,1.4105910446,-1.1447095755,2.1994525041 H,0,-0.2969805572,1.1580156226,1.7413574671 H,0,1.4112778414,1.1398084359,2.2012803214 C,0,2.0268842852,-0.7014620734,-0.6943262972 H,0,2.6255316546,-1.2453196636,-1.4181030868 C,0,1.0943440847,-1.3547066803,0.1039730397 H,0,0.9357644485,-2.4284631294,0.0088823757 C,0,2.0259354864,0.7048652144,-0.6927859601 H,0,2.6238946637,1.2511795597,-1.4152375924 C,0,1.092143784,1.3550257651,0.1068281312 H,0,0.9329957705,2.4290072206,0.0147117825 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4123 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.1457 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0735 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4125 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.2699 calculate D2E/DX2 analytically ! ! R12 R(4,14) 2.2722 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.3991 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.3989 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.541 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(10,18) 1.5074 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.1085 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.1101 calculate D2E/DX2 analytically ! ! R21 R(11,22) 1.5075 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0854 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.3906 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.4063 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.0896 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.0853 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.3907 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.9011 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7374 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7415 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.2093 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.2032 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6718 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8634 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2141 calculate D2E/DX2 analytically ! ! A9 A(3,2,18) 107.7367 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.2141 calculate D2E/DX2 analytically ! ! A11 A(5,2,18) 87.7991 calculate D2E/DX2 analytically ! ! A12 A(9,2,18) 102.6419 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8213 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.197 calculate D2E/DX2 analytically ! ! A15 A(6,3,8) 111.192 calculate D2E/DX2 analytically ! ! A16 A(1,4,12) 103.8831 calculate D2E/DX2 analytically ! ! A17 A(1,4,14) 103.8668 calculate D2E/DX2 analytically ! ! A18 A(12,4,14) 61.4433 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 107.4009 calculate D2E/DX2 analytically ! ! A20 A(1,8,14) 87.5169 calculate D2E/DX2 analytically ! ! A21 A(3,8,14) 90.6349 calculate D2E/DX2 analytically ! ! A22 A(1,9,2) 107.3995 calculate D2E/DX2 analytically ! ! A23 A(1,9,12) 87.4373 calculate D2E/DX2 analytically ! ! A24 A(2,9,12) 90.6275 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 110.5816 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 109.5655 calculate D2E/DX2 analytically ! ! A27 A(11,10,18) 112.8075 calculate D2E/DX2 analytically ! ! A28 A(12,10,13) 105.7616 calculate D2E/DX2 analytically ! ! A29 A(12,10,18) 109.9155 calculate D2E/DX2 analytically ! ! A30 A(13,10,18) 107.9319 calculate D2E/DX2 analytically ! ! A31 A(10,11,14) 110.5816 calculate D2E/DX2 analytically ! ! A32 A(10,11,15) 109.5635 calculate D2E/DX2 analytically ! ! A33 A(10,11,22) 112.8087 calculate D2E/DX2 analytically ! ! A34 A(14,11,15) 105.7653 calculate D2E/DX2 analytically ! ! A35 A(14,11,22) 109.9215 calculate D2E/DX2 analytically ! ! A36 A(15,11,22) 107.9228 calculate D2E/DX2 analytically ! ! A37 A(4,12,9) 52.9034 calculate D2E/DX2 analytically ! ! A38 A(4,12,10) 123.0323 calculate D2E/DX2 analytically ! ! A39 A(9,12,10) 107.6075 calculate D2E/DX2 analytically ! ! A40 A(4,14,8) 52.8725 calculate D2E/DX2 analytically ! ! A41 A(4,14,11) 122.9265 calculate D2E/DX2 analytically ! ! A42 A(8,14,11) 107.5397 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 121.1532 calculate D2E/DX2 analytically ! ! A44 A(17,16,20) 120.1447 calculate D2E/DX2 analytically ! ! A45 A(18,16,20) 117.9494 calculate D2E/DX2 analytically ! ! A46 A(2,18,10) 97.2261 calculate D2E/DX2 analytically ! ! A47 A(2,18,16) 95.5947 calculate D2E/DX2 analytically ! ! A48 A(2,18,19) 98.0238 calculate D2E/DX2 analytically ! ! A49 A(10,18,16) 120.1953 calculate D2E/DX2 analytically ! ! A50 A(10,18,19) 114.8046 calculate D2E/DX2 analytically ! ! A51 A(16,18,19) 120.6946 calculate D2E/DX2 analytically ! ! A52 A(16,20,21) 120.1496 calculate D2E/DX2 analytically ! ! A53 A(16,20,22) 117.9426 calculate D2E/DX2 analytically ! ! A54 A(21,20,22) 121.1539 calculate D2E/DX2 analytically ! ! A55 A(11,22,20) 120.1659 calculate D2E/DX2 analytically ! ! A56 A(11,22,23) 114.8014 calculate D2E/DX2 analytically ! ! A57 A(20,22,23) 120.6813 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,12) 148.2791 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,14) -148.2198 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,12) -89.611 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,14) -26.1099 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,12) 26.1741 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,14) 89.6752 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 113.7821 calculate D2E/DX2 analytically ! ! D8 D(4,1,8,14) 23.8948 calculate D2E/DX2 analytically ! ! D9 D(7,1,8,3) -119.5504 calculate D2E/DX2 analytically ! ! D10 D(7,1,8,14) 150.5623 calculate D2E/DX2 analytically ! ! D11 D(9,1,8,3) -3.3314 calculate D2E/DX2 analytically ! ! D12 D(9,1,8,14) -93.2187 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,2) -113.7832 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,12) -23.9286 calculate D2E/DX2 analytically ! ! D15 D(7,1,9,2) 119.5506 calculate D2E/DX2 analytically ! ! D16 D(7,1,9,12) -150.5947 calculate D2E/DX2 analytically ! ! D17 D(8,1,9,2) 3.3276 calculate D2E/DX2 analytically ! ! D18 D(8,1,9,12) 93.1822 calculate D2E/DX2 analytically ! ! D19 D(5,2,3,6) 0.1626 calculate D2E/DX2 analytically ! ! D20 D(5,2,3,8) 145.7694 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,6) -145.6132 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,8) -0.0064 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,6) 103.6054 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,8) -110.7878 calculate D2E/DX2 analytically ! ! D25 D(3,2,9,1) -2.0994 calculate D2E/DX2 analytically ! ! D26 D(3,2,9,12) -89.6104 calculate D2E/DX2 analytically ! ! D27 D(5,2,9,1) -155.3998 calculate D2E/DX2 analytically ! ! D28 D(5,2,9,12) 117.0892 calculate D2E/DX2 analytically ! ! D29 D(18,2,9,1) 112.03 calculate D2E/DX2 analytically ! ! D30 D(18,2,9,12) 24.519 calculate D2E/DX2 analytically ! ! D31 D(3,2,18,10) 63.1655 calculate D2E/DX2 analytically ! ! D32 D(3,2,18,16) -58.289 calculate D2E/DX2 analytically ! ! D33 D(3,2,18,19) 179.5849 calculate D2E/DX2 analytically ! ! D34 D(5,2,18,10) -163.2925 calculate D2E/DX2 analytically ! ! D35 D(5,2,18,16) 75.253 calculate D2E/DX2 analytically ! ! D36 D(5,2,18,19) -46.8731 calculate D2E/DX2 analytically ! ! D37 D(9,2,18,10) -52.0387 calculate D2E/DX2 analytically ! ! D38 D(9,2,18,16) -173.4933 calculate D2E/DX2 analytically ! ! D39 D(9,2,18,19) 64.3806 calculate D2E/DX2 analytically ! ! D40 D(2,3,8,1) 2.1097 calculate D2E/DX2 analytically ! ! D41 D(2,3,8,14) 89.7065 calculate D2E/DX2 analytically ! ! D42 D(6,3,8,1) 155.2705 calculate D2E/DX2 analytically ! ! D43 D(6,3,8,14) -117.1327 calculate D2E/DX2 analytically ! ! D44 D(1,4,12,9) -18.4861 calculate D2E/DX2 analytically ! ! D45 D(1,4,12,10) 69.2602 calculate D2E/DX2 analytically ! ! D46 D(14,4,12,9) -116.9135 calculate D2E/DX2 analytically ! ! D47 D(14,4,12,10) -29.1672 calculate D2E/DX2 analytically ! ! D48 D(1,4,14,8) 18.4483 calculate D2E/DX2 analytically ! ! D49 D(1,4,14,11) -69.2632 calculate D2E/DX2 analytically ! ! D50 D(12,4,14,8) 116.9028 calculate D2E/DX2 analytically ! ! D51 D(12,4,14,11) 29.1914 calculate D2E/DX2 analytically ! ! D52 D(1,8,14,4) -13.4376 calculate D2E/DX2 analytically ! ! D53 D(1,8,14,11) 104.9692 calculate D2E/DX2 analytically ! ! D54 D(3,8,14,4) -120.8277 calculate D2E/DX2 analytically ! ! D55 D(3,8,14,11) -2.4209 calculate D2E/DX2 analytically ! ! D56 D(1,9,12,4) 13.4639 calculate D2E/DX2 analytically ! ! D57 D(1,9,12,10) -105.0273 calculate D2E/DX2 analytically ! ! D58 D(2,9,12,4) 120.8531 calculate D2E/DX2 analytically ! ! D59 D(2,9,12,10) 2.3618 calculate D2E/DX2 analytically ! ! D60 D(12,10,11,14) 0.081 calculate D2E/DX2 analytically ! ! D61 D(12,10,11,15) 116.2772 calculate D2E/DX2 analytically ! ! D62 D(12,10,11,22) -123.4752 calculate D2E/DX2 analytically ! ! D63 D(13,10,11,14) -116.1118 calculate D2E/DX2 analytically ! ! D64 D(13,10,11,15) 0.0844 calculate D2E/DX2 analytically ! ! D65 D(13,10,11,22) 120.332 calculate D2E/DX2 analytically ! ! D66 D(18,10,11,14) 123.6284 calculate D2E/DX2 analytically ! ! D67 D(18,10,11,15) -120.1754 calculate D2E/DX2 analytically ! ! D68 D(18,10,11,22) 0.0722 calculate D2E/DX2 analytically ! ! D69 D(11,10,12,4) 26.5614 calculate D2E/DX2 analytically ! ! D70 D(11,10,12,9) 83.2999 calculate D2E/DX2 analytically ! ! D71 D(13,10,12,4) 145.0952 calculate D2E/DX2 analytically ! ! D72 D(13,10,12,9) -158.1662 calculate D2E/DX2 analytically ! ! D73 D(18,10,12,4) -98.6398 calculate D2E/DX2 analytically ! ! D74 D(18,10,12,9) -41.9013 calculate D2E/DX2 analytically ! ! D75 D(11,10,18,2) -67.2396 calculate D2E/DX2 analytically ! ! D76 D(11,10,18,16) 33.566 calculate D2E/DX2 analytically ! ! D77 D(11,10,18,19) -169.5731 calculate D2E/DX2 analytically ! ! D78 D(12,10,18,2) 56.6758 calculate D2E/DX2 analytically ! ! D79 D(12,10,18,16) 157.4815 calculate D2E/DX2 analytically ! ! D80 D(12,10,18,19) -45.6577 calculate D2E/DX2 analytically ! ! D81 D(13,10,18,2) 171.5676 calculate D2E/DX2 analytically ! ! D82 D(13,10,18,16) -87.6267 calculate D2E/DX2 analytically ! ! D83 D(13,10,18,19) 69.2342 calculate D2E/DX2 analytically ! ! D84 D(10,11,14,4) -26.6306 calculate D2E/DX2 analytically ! ! D85 D(10,11,14,8) -83.2988 calculate D2E/DX2 analytically ! ! D86 D(15,11,14,4) -145.1642 calculate D2E/DX2 analytically ! ! D87 D(15,11,14,8) 158.1676 calculate D2E/DX2 analytically ! ! D88 D(22,11,14,4) 98.5765 calculate D2E/DX2 analytically ! ! D89 D(22,11,14,8) 41.9083 calculate D2E/DX2 analytically ! ! D90 D(10,11,22,20) -33.6848 calculate D2E/DX2 analytically ! ! D91 D(10,11,22,23) 169.5737 calculate D2E/DX2 analytically ! ! D92 D(14,11,22,20) -157.6057 calculate D2E/DX2 analytically ! ! D93 D(14,11,22,23) 45.6529 calculate D2E/DX2 analytically ! ! D94 D(15,11,22,20) 87.4999 calculate D2E/DX2 analytically ! ! D95 D(15,11,22,23) -69.2416 calculate D2E/DX2 analytically ! ! D96 D(17,16,18,2) -103.6186 calculate D2E/DX2 analytically ! ! D97 D(17,16,18,10) 154.6555 calculate D2E/DX2 analytically ! ! D98 D(17,16,18,19) -0.8359 calculate D2E/DX2 analytically ! ! D99 D(20,16,18,2) 66.455 calculate D2E/DX2 analytically ! ! D100 D(20,16,18,10) -35.2708 calculate D2E/DX2 analytically ! ! D101 D(20,16,18,19) 169.2378 calculate D2E/DX2 analytically ! ! D102 D(17,16,20,21) -0.0073 calculate D2E/DX2 analytically ! ! D103 D(17,16,20,22) 170.1624 calculate D2E/DX2 analytically ! ! D104 D(18,16,20,21) -170.185 calculate D2E/DX2 analytically ! ! D105 D(18,16,20,22) -0.0153 calculate D2E/DX2 analytically ! ! D106 D(16,20,22,11) 35.3273 calculate D2E/DX2 analytically ! ! D107 D(16,20,22,23) -169.3058 calculate D2E/DX2 analytically ! ! D108 D(21,20,22,11) -154.6066 calculate D2E/DX2 analytically ! ! D109 D(21,20,22,23) 0.7603 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363536 -0.001836 0.345961 2 6 0 -0.623518 -0.699151 -1.001950 3 6 0 -0.623719 0.701682 -0.999240 4 1 0 -2.225469 -0.003888 1.434772 5 1 0 -0.358397 -1.413993 -1.757530 6 1 0 -0.360750 1.418996 -1.753358 7 1 0 -3.403903 -0.001518 -0.005664 8 8 0 -1.697361 1.164448 -0.206594 9 8 0 -1.696651 -1.165610 -0.211194 10 6 0 0.695982 -0.772127 1.435967 11 6 0 0.695678 0.768894 1.437901 12 1 0 -0.297010 -1.162424 1.737061 13 1 0 1.410591 -1.144710 2.199453 14 1 0 -0.296981 1.158016 1.741357 15 1 0 1.411278 1.139808 2.201280 16 6 0 2.026884 -0.701462 -0.694326 17 1 0 2.625532 -1.245320 -1.418103 18 6 0 1.094344 -1.354707 0.103973 19 1 0 0.935764 -2.428463 0.008882 20 6 0 2.025935 0.704865 -0.692786 21 1 0 2.623895 1.251180 -1.415238 22 6 0 1.092144 1.355026 0.106828 23 1 0 0.932996 2.429007 0.014712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308847 0.000000 3 C 2.308996 1.400835 0.000000 4 H 1.097531 2.997874 2.997973 0.000000 5 H 3.231012 1.073401 2.263068 3.957922 0.000000 6 H 3.230644 2.262787 1.073493 3.958023 2.832993 7 H 1.098183 3.034768 3.034980 1.861066 3.786717 8 O 1.452352 2.293192 1.412496 2.082784 3.293415 9 O 1.452421 1.412266 2.293246 2.082895 2.060042 10 C 3.337980 2.773058 3.137508 3.020773 3.423759 11 C 3.338434 3.138201 2.772179 3.021638 4.010841 12 H 2.748208 2.797036 3.327006 2.269921 3.504171 13 H 4.357249 3.819045 4.216540 3.886791 4.342757 14 H 2.750098 3.328878 2.797476 2.272241 4.342949 15 H 4.358300 4.216972 3.817918 3.888638 5.032477 16 C 4.565902 2.668196 3.014545 4.806472 2.706966 17 H 5.435896 3.320815 3.811023 5.763007 3.007905 18 C 3.720988 2.145663 2.897853 3.823205 2.362025 19 H 4.109443 2.538438 3.639520 4.231444 2.413341 20 C 4.565729 3.014374 2.667320 4.806586 3.362778 21 H 5.435654 3.810549 3.319939 5.763165 4.014271 22 C 3.720212 2.896986 2.143462 3.823171 3.639693 23 H 4.109239 3.638916 2.536752 4.232192 4.424611 6 7 8 9 10 6 H 0.000000 7 H 3.785905 0.000000 8 O 2.060049 2.076568 0.000000 9 O 3.292885 2.076550 2.330062 0.000000 10 C 4.011172 4.413751 3.489473 2.931325 0.000000 11 C 3.423858 4.414066 2.930437 3.490710 1.541022 12 H 4.341752 3.746675 3.339627 2.398897 1.108613 13 H 5.033383 5.417451 4.558578 3.932761 1.110132 14 H 3.505027 3.748276 2.399087 3.342271 2.191960 15 H 4.342487 5.418413 3.932188 4.560067 2.180103 16 C 3.364325 5.518843 4.193984 3.783328 2.512856 17 H 4.016074 6.316337 5.095305 4.488235 3.477469 18 C 3.641483 4.698656 3.773090 2.815092 1.507415 19 H 4.425989 4.972222 4.459685 2.927942 2.199435 20 C 2.707593 5.518538 3.782927 4.193836 2.912365 21 H 3.008420 6.315892 4.487938 5.094871 3.992491 22 C 2.361204 4.697585 2.813519 3.772548 2.539357 23 H 2.412462 4.971575 2.926920 4.459524 3.510471 11 12 13 14 15 11 C 0.000000 12 H 2.192011 0.000000 13 H 2.180124 1.769186 0.000000 14 H 1.108545 2.320444 2.903135 0.000000 15 H 1.110140 2.904139 2.284519 1.769183 0.000000 16 C 2.912121 3.394792 2.991695 3.845850 3.486228 17 H 3.992261 4.301532 3.817448 4.929431 4.501465 18 C 2.539287 2.154023 2.129588 3.306144 3.274408 19 H 3.510388 2.471677 2.583037 4.169408 4.214888 20 C 2.512670 3.845387 3.487781 3.395046 2.990418 21 H 3.477214 4.928910 4.503152 4.301661 3.816025 22 C 1.507478 3.305293 3.275540 2.154104 2.129529 23 H 2.199492 4.168666 4.215761 2.471754 2.582996 16 17 18 19 20 16 C 0.000000 17 H 1.085363 0.000000 18 C 1.390554 2.161762 0.000000 19 H 2.160458 2.508272 1.089561 0.000000 20 C 1.406328 2.165369 2.396774 3.390952 0.000000 21 H 2.165397 2.496501 3.382036 4.291581 1.085334 22 C 2.396817 3.382084 2.709735 3.787986 1.390704 23 H 3.391042 4.291656 3.788204 4.857475 2.160494 21 22 23 21 H 0.000000 22 C 2.161881 0.000000 23 H 2.508221 1.089610 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361275 -0.000225 0.359583 2 6 0 -0.628642 -0.700396 -0.996336 3 6 0 -0.628249 0.700439 -0.995833 4 1 0 -2.217499 -0.000620 1.447657 5 1 0 -0.367784 -1.416539 -1.752167 6 1 0 -0.368943 1.416454 -1.752451 7 1 0 -3.403473 -0.000022 0.013421 8 8 0 -1.697526 1.164906 -0.198297 9 8 0 -1.697805 -1.165156 -0.199227 10 6 0 0.703600 -0.770089 1.434738 11 6 0 0.703943 0.770933 1.434243 12 1 0 -0.287960 -1.159493 1.741652 13 1 0 1.422051 -1.141770 2.195051 14 1 0 -0.286948 1.160951 1.742289 15 1 0 1.423692 1.142747 2.193273 16 6 0 2.023337 -0.703341 -0.702616 17 1 0 2.617954 -1.248590 -1.428665 18 6 0 1.094728 -1.354934 0.101593 19 1 0 0.935207 -2.428772 0.009029 20 6 0 2.022978 0.702987 -0.703289 21 1 0 2.617365 1.247911 -1.429728 22 6 0 1.093663 1.354800 0.100186 23 1 0 0.934478 2.428702 0.007213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998588 1.0976823 1.0231123 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.462163058023 -0.000426059321 0.679514209401 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 C2 Shell 2 SP 6 bf 5 - 8 -1.187960880894 -1.323555906130 -1.882801856922 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 C3 Shell 3 SP 6 bf 9 - 12 -1.187218780058 1.323638443061 -1.881852428914 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 13 - 13 -4.190465159589 -0.001172290738 2.735674480070 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 H5 Shell 5 S 6 bf 14 - 14 -0.695010631095 -2.676870136477 -3.311116451370 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 H6 Shell 6 S 6 bf 15 - 15 -0.697200869911 2.676709404932 -3.311653163070 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 H7 Shell 7 S 6 bf 16 - 16 -6.431631327292 -0.000041888167 0.025361244662 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 O8 Shell 8 SP 6 bf 17 - 20 -3.207858952338 2.201353129844 -0.374727667093 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 O9 Shell 9 SP 6 bf 21 - 24 -3.208385647844 -2.201826302349 -0.376484456559 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 C10 Shell 10 SP 6 bf 25 - 28 1.329611998704 -1.455258141675 2.711262612506 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 C11 Shell 11 SP 6 bf 29 - 32 1.330260345084 1.456851381213 2.710326836036 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 H12 Shell 12 S 6 bf 33 - 33 -0.544164893257 -2.191123886182 3.291244644463 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 H13 Shell 13 S 6 bf 34 - 34 2.687286425103 -2.157633477586 4.148045494531 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 35 - 35 -0.542253160648 2.193878902154 3.292448816033 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 H15 Shell 15 S 6 bf 36 - 36 2.690388212287 2.159479063735 4.144684371484 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 C16 Shell 16 SP 6 bf 37 - 40 3.823552704817 -1.329121667621 -1.327752151120 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 H17 Shell 17 S 6 bf 41 - 41 4.947215806009 -2.359493529798 -2.699785106675 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 C18 Shell 18 SP 6 bf 42 - 45 2.068735380648 -2.560454097094 0.191983376984 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 H19 Shell 19 S 6 bf 46 - 46 1.767285335219 -4.589713577904 0.017062771076 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 C20 Shell 20 SP 6 bf 47 - 50 3.822874368148 1.328453567799 -1.329023120887 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 H21 Shell 21 S 6 bf 51 - 51 4.946102326516 2.358209855847 -2.701794045942 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 C22 Shell 22 SP 6 bf 52 - 55 2.066723997682 2.560201563442 0.189324884306 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 H23 Shell 23 S 6 bf 56 - 56 1.765908281466 4.589582438170 0.013629765602 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 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 383.3557354242 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: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_PM6.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) = -0.543288410182E-02 A.U. after 2 cycles NFock= 1 Conv=0.69D-09 -V/T= 0.9999 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=2.54D-01 Max=4.36D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.13D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.25D-06 Max=5.62D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.06D-06 Max=8.56D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=2.12D-07 Max=3.62D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=6.38D-08 Max=1.22D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.63D-08 Max=2.02D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.46D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.32 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 -- -1.16989 -1.08390 -1.06194 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94383 -0.87094 -0.80574 -0.78358 -0.76469 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59963 -0.57199 Alpha occ. eigenvalues -- -0.57090 -0.55802 -0.52434 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48982 -0.47422 -0.46326 -0.43308 Alpha occ. eigenvalues -- -0.42414 -0.42274 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07901 0.08624 Alpha virt. eigenvalues -- 0.10960 0.15051 0.15319 0.15900 0.16614 Alpha virt. eigenvalues -- 0.17784 0.17928 0.18452 0.18524 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21795 Alpha virt. eigenvalues -- 0.22339 0.23072 0.23448 0.23710 0.23925 Alpha virt. eigenvalues -- 0.23989 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08390 -1.06194 -0.97187 -0.94749 1 1 C 1S 0.33188 -0.11899 0.00041 -0.34957 0.29624 2 1PX 0.15150 -0.02321 0.00013 0.02437 -0.03455 3 1PY -0.00005 0.00021 0.25059 0.00001 0.00048 4 1PZ -0.11799 0.04121 0.00000 -0.04424 0.00186 5 2 C 1S 0.29190 0.07885 -0.15742 0.36385 -0.22010 6 1PX -0.13056 0.09784 0.11548 0.00273 0.01744 7 1PY 0.07000 0.01779 0.11113 0.07834 -0.04216 8 1PZ 0.10485 -0.00703 -0.08460 -0.04910 0.00421 9 3 C 1S 0.29174 0.07932 0.15750 0.36398 -0.22126 10 1PX -0.13044 0.09767 -0.11566 0.00270 0.01679 11 1PY -0.07012 -0.01750 0.11095 -0.07822 0.04132 12 1PZ 0.10468 -0.00682 0.08469 -0.04918 0.00421 13 4 H 1S 0.10832 -0.02759 0.00014 -0.18245 0.12004 14 5 H 1S 0.07242 0.05040 -0.06546 0.16172 -0.08292 15 6 H 1S 0.07241 0.05055 0.06542 0.16186 -0.08396 16 7 H 1S 0.10118 -0.04734 0.00015 -0.15743 0.14583 17 8 O 1S 0.47105 -0.14623 0.62454 -0.04709 0.05266 18 1PX 0.05739 0.03533 0.05463 0.16513 -0.14908 19 1PY -0.21075 0.05195 -0.08876 0.04783 -0.05392 20 1PZ -0.03219 -0.00512 -0.03457 -0.15665 0.10315 21 9 O 1S 0.47159 -0.14745 -0.62396 -0.04710 0.05136 22 1PX 0.05754 0.03513 -0.05481 0.16509 -0.14828 23 1PY 0.21085 -0.05211 -0.08839 -0.04773 0.05354 24 1PZ -0.03210 -0.00506 0.03459 -0.15668 0.10287 25 10 C 1S 0.08103 0.32363 -0.02525 -0.30817 -0.28202 26 1PX -0.01141 0.03523 0.00475 0.00649 0.03109 27 1PY 0.01306 0.04998 0.01496 -0.05612 -0.05112 28 1PZ -0.02364 -0.07932 0.01052 -0.03802 -0.04122 29 11 C 1S 0.08101 0.32374 0.02471 -0.30769 -0.28533 30 1PX -0.01141 0.03516 -0.00487 0.00653 0.03073 31 1PY -0.01308 -0.04998 0.01504 0.05639 0.04912 32 1PZ -0.02364 -0.07935 -0.01041 -0.03823 -0.04011 33 12 H 1S 0.04717 0.11254 -0.02055 -0.14392 -0.13353 34 13 H 1S 0.02513 0.12578 -0.00908 -0.14082 -0.12336 35 14 H 1S 0.04710 0.11260 0.02039 -0.14368 -0.13507 36 15 H 1S 0.02513 0.12587 0.00885 -0.14058 -0.12487 37 16 C 1S 0.05035 0.35478 -0.01539 0.14076 0.38632 38 1PX -0.02394 -0.08925 0.00898 -0.01432 0.01113 39 1PY 0.00885 0.06373 0.01125 0.03210 0.09375 40 1PZ 0.01352 0.07422 -0.00408 -0.03802 -0.02264 41 17 H 1S 0.01265 0.10627 -0.00645 0.06568 0.16531 42 18 C 1S 0.07562 0.34936 -0.04584 -0.01462 0.04706 43 1PX -0.01823 0.03885 0.01507 0.02028 0.12756 44 1PY 0.02590 0.10886 0.00239 -0.00170 0.03197 45 1PZ 0.00110 0.00641 0.00276 -0.13298 -0.13721 46 19 H 1S 0.02717 0.11181 -0.02578 -0.00014 0.00102 47 20 C 1S 0.05035 0.35481 0.01463 0.14117 0.38278 48 1PX -0.02394 -0.08926 -0.00884 -0.01449 0.01234 49 1PY -0.00885 -0.06368 0.01140 -0.03185 -0.09628 50 1PZ 0.01353 0.07429 0.00393 -0.03787 -0.02348 51 21 H 1S 0.01265 0.10628 0.00621 0.06585 0.16368 52 22 C 1S 0.07567 0.34954 0.04525 -0.01364 0.04040 53 1PX -0.01825 0.03893 -0.01524 0.02015 0.12708 54 1PY -0.02592 -0.10880 0.00260 0.00162 -0.03228 55 1PZ 0.00111 0.00654 -0.00276 -0.13302 -0.13709 56 23 H 1S 0.02718 0.11191 0.02561 0.00032 -0.00215 6 7 8 9 10 O O O O O Eigenvalues -- -0.94383 -0.87094 -0.80574 -0.78358 -0.76469 1 1 C 1S 0.00257 0.43115 0.00020 -0.00012 0.04220 2 1PX -0.00032 -0.09788 -0.00003 0.00007 -0.02500 3 1PY -0.06678 -0.00018 0.27614 0.10157 0.00038 4 1PZ 0.00004 0.08096 0.00017 0.00008 0.01771 5 2 C 1S -0.08440 0.26137 0.33708 0.09363 -0.04158 6 1PX -0.05035 0.11508 -0.02717 -0.02452 0.06268 7 1PY 0.05858 0.21545 -0.22890 -0.06355 -0.08167 8 1PZ -0.00108 -0.11208 -0.03631 0.00890 0.03016 9 3 C 1S 0.08056 0.26149 -0.33678 -0.09374 -0.04228 10 1PX 0.05078 0.11494 0.02727 0.02456 0.06296 11 1PY 0.05940 -0.21532 -0.22907 -0.06341 0.08115 12 1PZ 0.00128 -0.11230 0.03609 -0.00895 0.03029 13 4 H 1S 0.00107 0.23112 0.00013 0.00000 0.02114 14 5 H 1S -0.07258 0.10561 0.25186 0.05412 0.01581 15 6 H 1S 0.07106 0.10572 -0.25171 -0.05413 0.01521 16 7 H 1S 0.00127 0.23010 0.00011 -0.00010 0.03093 17 8 O 1S -0.09050 -0.37429 0.10958 0.04693 0.03751 18 1PX 0.05379 -0.09063 -0.28280 -0.11644 -0.01557 19 1PY 0.02181 -0.16762 -0.06265 -0.02355 0.03593 20 1PZ -0.02304 0.07003 0.24508 0.06987 0.03469 21 9 O 1S 0.09127 -0.37397 -0.10999 -0.04673 0.03730 22 1PX -0.05632 -0.09071 0.28282 0.11648 -0.01480 23 1PY 0.02267 0.16768 -0.06239 -0.02366 -0.03613 24 1PZ 0.02493 0.07031 -0.24513 -0.06989 0.03398 25 10 C 1S -0.23633 -0.02619 -0.17084 0.31606 -0.15471 26 1PX -0.02781 -0.02645 -0.01189 -0.02757 0.03885 27 1PY 0.13903 -0.00043 0.09416 -0.17124 -0.15159 28 1PZ 0.07859 -0.00224 -0.00709 0.03241 -0.19131 29 11 C 1S 0.23267 -0.02659 0.17126 -0.31595 -0.15476 30 1PX 0.02818 -0.02641 0.01190 0.02747 0.03881 31 1PY 0.13964 0.00022 0.09384 -0.17136 0.15142 32 1PZ -0.07923 -0.00222 0.00741 -0.03217 -0.19144 33 12 H 1S -0.10681 0.00715 -0.09151 0.19324 -0.08798 34 13 H 1S -0.11179 -0.02187 -0.10074 0.17616 -0.10277 35 14 H 1S 0.10510 0.00686 0.09172 -0.19320 -0.08808 36 15 H 1S 0.11020 -0.02208 0.10100 -0.17604 -0.10272 37 16 C 1S -0.23516 -0.07768 0.01005 -0.29716 -0.19347 38 1PX 0.07878 -0.02541 -0.00858 0.01662 -0.17500 39 1PY 0.17010 -0.01737 -0.00551 0.19938 -0.22343 40 1PZ -0.06417 -0.01096 -0.02748 0.01106 0.15057 41 17 H 1S -0.10798 -0.03514 0.01397 -0.19228 -0.13863 42 18 C 1S -0.45364 -0.02352 -0.05791 -0.06529 0.36556 43 1PX -0.03292 -0.04075 -0.02468 -0.17607 -0.02634 44 1PY 0.01900 0.00075 -0.00309 -0.00852 -0.13716 45 1PZ -0.00289 -0.01757 -0.11102 0.23806 -0.01584 46 19 H 1S -0.21777 -0.00839 -0.01308 -0.01926 0.25248 47 20 C 1S 0.24032 -0.07761 -0.00970 0.29758 -0.19326 48 1PX -0.07867 -0.02545 0.00888 -0.01654 -0.17511 49 1PY 0.16883 0.01739 -0.00591 0.19901 0.22361 50 1PZ 0.06372 -0.01101 0.02728 -0.01148 0.15038 51 21 H 1S 0.11019 -0.03509 -0.01376 0.19254 -0.13849 52 22 C 1S 0.45425 -0.02361 0.05708 0.06493 0.36568 53 1PX 0.03478 -0.04074 0.02499 0.17606 -0.02611 54 1PY 0.01863 -0.00085 -0.00334 -0.00879 0.13712 55 1PZ 0.00118 -0.01783 0.11117 -0.23804 -0.01593 56 23 H 1S 0.21777 -0.00848 0.01249 0.01902 0.25248 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59963 -0.57199 1 1 C 1S -0.09886 0.01925 0.03066 0.00001 0.14294 2 1PX 0.32119 0.22140 -0.05159 -0.00021 -0.31545 3 1PY -0.00004 -0.00020 -0.00017 0.15640 0.00242 4 1PZ -0.05344 0.41426 0.23599 -0.00051 0.15256 5 2 C 1S -0.07132 0.01605 0.04086 -0.03971 -0.02307 6 1PX -0.05323 0.09241 0.14231 -0.10823 -0.25631 7 1PY 0.25460 -0.06658 -0.09493 0.02858 -0.17961 8 1PZ 0.25146 0.13373 -0.03162 0.05790 0.20450 9 3 C 1S -0.07138 0.01604 0.04091 0.03947 -0.02010 10 1PX -0.05313 0.09243 0.14217 0.10773 -0.25355 11 1PY -0.25472 0.06643 0.09481 0.02867 0.18145 12 1PZ 0.25141 0.13389 -0.03133 -0.05760 0.20075 13 4 H 1S -0.07019 0.30838 0.16760 -0.00038 0.15748 14 5 H 1S -0.26667 0.00223 0.09433 -0.08640 -0.07449 15 6 H 1S -0.26676 0.00196 0.09403 0.08599 -0.06954 16 7 H 1S -0.23990 -0.20483 0.00458 0.00026 0.25890 17 8 O 1S -0.14363 -0.00070 0.12559 -0.02658 -0.15378 18 1PX 0.11173 0.23620 0.02317 -0.12713 0.31579 19 1PY -0.27352 0.06613 0.21346 -0.04294 -0.00490 20 1PZ 0.09808 0.21806 0.10821 0.11750 -0.29290 21 9 O 1S -0.14367 -0.00070 0.12562 0.02608 -0.15269 22 1PX 0.11180 0.23618 0.02287 0.12698 0.31995 23 1PY 0.27354 -0.06636 -0.21366 -0.04224 0.00338 24 1PZ 0.09825 0.21802 0.10825 -0.11833 -0.29535 25 10 C 1S -0.03708 -0.02620 -0.01659 0.16844 -0.00921 26 1PX 0.01446 -0.23280 -0.02066 -0.00303 0.01696 27 1PY 0.03132 -0.06320 0.14499 -0.06463 -0.02041 28 1PZ -0.12961 0.02880 -0.14799 0.17471 -0.08649 29 11 C 1S -0.03698 -0.02644 -0.01689 -0.16835 -0.00799 30 1PX 0.01450 -0.23270 -0.02067 0.00286 0.01631 31 1PY -0.03137 0.06323 -0.14520 -0.06488 0.02080 32 1PZ -0.12957 0.02852 -0.14816 -0.17462 -0.08478 33 12 H 1S -0.05290 0.16732 -0.04658 0.12667 -0.02332 34 13 H 1S -0.07540 -0.08099 -0.11855 0.17294 -0.03348 35 14 H 1S -0.05300 0.16698 -0.04698 -0.12679 -0.02197 36 15 H 1S -0.07523 -0.08136 -0.11874 -0.17285 -0.03220 37 16 C 1S -0.01435 0.02962 -0.03564 0.23074 0.01875 38 1PX -0.06882 0.07047 -0.19163 0.12897 0.05182 39 1PY 0.06270 -0.03292 0.19557 -0.13125 0.06946 40 1PZ 0.11717 -0.16568 0.15856 -0.10405 0.04399 41 17 H 1S -0.10099 0.12014 -0.21917 0.25451 -0.01471 42 18 C 1S 0.02668 -0.01483 -0.05604 -0.22117 0.01036 43 1PX 0.01829 -0.11290 -0.03098 0.13862 -0.00467 44 1PY 0.12924 -0.12162 0.29064 0.17471 0.02402 45 1PZ 0.03984 -0.06275 -0.01518 0.00367 0.08122 46 19 H 1S -0.07854 0.08645 -0.20901 -0.24501 -0.01357 47 20 C 1S -0.01414 0.02914 -0.03608 -0.23073 0.01982 48 1PX -0.06875 0.07028 -0.19174 -0.12881 0.05264 49 1PY -0.06251 0.03252 -0.19578 -0.13113 -0.06884 50 1PZ 0.11720 -0.16549 0.15887 0.10426 0.04268 51 21 H 1S -0.10082 0.11965 -0.21959 -0.25448 -0.01300 52 22 C 1S 0.02663 -0.01433 -0.05562 0.22128 0.00828 53 1PX 0.01852 -0.11332 -0.03125 -0.13853 -0.00484 54 1PY -0.12939 0.12168 -0.29038 0.17469 -0.02492 55 1PZ 0.04003 -0.06263 -0.01498 -0.00374 0.08054 56 23 H 1S -0.07873 0.08676 -0.20863 0.24501 -0.01515 16 17 18 19 20 O O O O O Eigenvalues -- -0.57090 -0.55802 -0.52434 -0.50339 -0.50086 1 1 C 1S -0.00105 0.04209 -0.00938 0.00034 0.06155 2 1PX 0.00277 0.17033 0.03568 0.00205 0.35319 3 1PY 0.33319 -0.00056 0.00018 -0.03262 -0.00004 4 1PZ -0.00026 0.31547 0.06640 -0.00056 -0.10036 5 2 C 1S -0.19157 0.03230 0.03610 0.03487 -0.06876 6 1PX -0.17172 -0.05530 0.03764 -0.02227 -0.08288 7 1PY 0.11980 -0.01973 0.06599 -0.00544 -0.37809 8 1PZ 0.25121 -0.04666 -0.06024 -0.03387 -0.18553 9 3 C 1S 0.19198 0.03185 0.03627 -0.03553 -0.06858 10 1PX 0.17537 -0.05585 0.03761 0.02156 -0.08337 11 1PY 0.11713 0.01953 -0.06588 -0.00148 0.37824 12 1PZ -0.25467 -0.04630 -0.06046 0.03175 -0.18625 13 4 H 1S -0.00063 0.24202 0.03325 -0.00003 0.00039 14 5 H 1S -0.31399 0.03783 0.01924 0.02298 0.22984 15 6 H 1S 0.31522 0.03730 0.01950 -0.02045 0.23030 16 7 H 1S -0.00236 -0.16576 -0.04647 -0.00122 -0.20872 17 8 O 1S -0.08150 -0.00274 0.04426 0.01702 -0.12830 18 1PX -0.28090 0.12036 -0.04561 0.06750 -0.01501 19 1PY -0.12335 0.01088 0.06029 0.07428 -0.29020 20 1PZ 0.16284 0.06756 0.08004 0.10049 -0.06409 21 9 O 1S 0.08392 -0.00297 0.04446 -0.01837 -0.12836 22 1PX 0.27635 0.11988 -0.04537 -0.06776 -0.01357 23 1PY -0.12374 -0.01063 -0.06073 0.07754 0.29007 24 1PZ -0.15799 0.06818 0.07997 -0.10076 -0.06200 25 10 C 1S -0.07144 -0.02960 -0.00607 0.03419 -0.00944 26 1PX 0.03940 0.37893 0.19568 0.19673 -0.07260 27 1PY 0.02637 -0.00863 -0.26779 0.01240 -0.07348 28 1PZ -0.09949 0.20963 -0.22517 -0.13355 0.00939 29 11 C 1S 0.07152 -0.02989 -0.00604 -0.03423 -0.00903 30 1PX -0.03909 0.37923 0.19579 -0.19736 -0.06989 31 1PY 0.02580 0.00852 0.26755 0.01313 0.07344 32 1PZ 0.10134 0.20913 -0.22545 0.13324 0.00831 33 12 H 1S -0.08440 -0.18888 -0.10305 -0.14711 0.06333 34 13 H 1S -0.06977 0.26082 0.04152 0.03986 -0.01893 35 14 H 1S 0.08456 -0.18911 -0.10322 0.14765 0.06143 36 15 H 1S 0.07058 0.26069 0.04176 -0.04047 -0.01805 37 16 C 1S -0.05173 -0.00170 -0.00939 0.01740 0.01880 38 1PX -0.03412 0.00229 0.24123 -0.18606 -0.03702 39 1PY 0.02404 -0.11428 0.27984 0.02493 0.16953 40 1PZ 0.07507 0.12473 -0.07094 0.24745 0.06975 41 17 H 1S -0.08426 -0.01852 0.02570 -0.19992 -0.10298 42 18 C 1S 0.11570 -0.02163 0.01442 0.08574 -0.00421 43 1PX 0.01841 0.20346 -0.15332 0.15773 -0.00712 44 1PY -0.06128 -0.01595 -0.04526 0.38801 -0.01341 45 1PZ 0.04824 -0.02961 0.35755 0.06313 0.01643 46 19 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1PX -0.00486 0.11474 -0.19578 0.00387 0.18052 54 1PY -0.03679 0.13541 0.15575 0.01708 -0.21180 55 1PZ 0.01862 -0.32016 0.19980 0.00358 -0.11324 56 23 H 1S 0.01033 0.00201 -0.16741 -0.00744 -0.02071 46 47 48 49 50 V V V V V Eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21795 1 1 C 1S 0.04670 0.07713 0.00048 -0.00008 0.00085 2 1PX 0.00448 0.02580 0.00017 0.00004 -0.01171 3 1PY -0.00005 0.00040 -0.05833 0.01134 -0.00004 4 1PZ 0.09276 -0.00571 -0.00020 -0.00013 0.02582 5 2 C 1S 0.03038 -0.29846 -0.12116 0.02601 0.05787 6 1PX 0.01378 -0.04525 -0.09129 0.03654 0.01153 7 1PY -0.02666 0.27337 0.34272 -0.06152 -0.06109 8 1PZ -0.01884 0.18368 0.31253 -0.03631 -0.03975 9 3 C 1S 0.03054 -0.30045 0.11696 -0.02614 0.05788 10 1PX 0.01383 -0.04577 0.09029 -0.03657 0.01140 11 1PY 0.02702 -0.27758 0.33891 -0.06167 0.06132 12 1PZ -0.01921 0.18830 -0.31003 0.03644 -0.03997 13 4 H 1S -0.13196 -0.04741 -0.00015 0.00022 -0.03082 14 5 H 1S -0.05888 0.49769 0.49604 -0.08508 -0.10769 15 6 H 1S -0.05945 0.50448 -0.48903 0.08533 -0.10792 16 7 H 1S -0.00029 -0.02417 -0.00017 0.00005 -0.00365 17 8 O 1S 0.00322 -0.00227 0.02444 -0.00472 0.00109 18 1PX -0.01071 0.05547 0.00767 0.00394 -0.01492 19 1PY -0.01180 0.04722 -0.05335 0.01104 -0.01364 20 1PZ -0.01086 -0.06317 0.02649 -0.00332 0.00600 21 9 O 1S 0.00319 -0.00196 -0.02449 0.00470 0.00109 22 1PX -0.01073 0.05558 -0.00687 -0.00390 -0.01491 23 1PY 0.01175 -0.04657 -0.05408 0.01099 0.01360 24 1PZ -0.01091 -0.06272 -0.02733 0.00335 0.00598 25 10 C 1S 0.06144 -0.02228 0.00181 0.08834 -0.12985 26 1PX 0.38351 0.04431 -0.01779 -0.08873 -0.04569 27 1PY -0.03430 0.00052 -0.01897 -0.01898 0.04128 28 1PZ 0.05111 0.01764 -0.00381 -0.06438 -0.09353 29 11 C 1S 0.06174 -0.02223 -0.00200 -0.08771 -0.13000 30 1PX 0.38341 0.04405 0.01791 0.08885 -0.04425 31 1PY 0.03416 -0.00022 -0.01897 -0.01874 -0.04126 32 1PZ 0.05012 0.01751 0.00403 0.06451 -0.09256 33 12 H 1S 0.30650 0.05275 -0.02895 -0.14729 0.08127 34 13 H 1S -0.35502 -0.02557 0.00712 0.03081 0.17644 35 14 H 1S 0.30622 0.05231 0.02912 0.14678 0.08262 36 15 H 1S -0.35488 -0.02547 -0.00722 -0.03147 0.17495 37 16 C 1S 0.04265 -0.04768 0.05147 0.41170 -0.17318 38 1PX -0.12550 0.01541 -0.02684 -0.12992 -0.04934 39 1PY -0.03218 0.02192 -0.00556 0.04677 0.09484 40 1PZ 0.14437 0.00527 0.02694 0.08518 0.05070 41 17 H 1S 0.11835 0.03737 -0.01877 -0.18689 0.22827 42 18 C 1S -0.17528 -0.02257 -0.06706 -0.33508 -0.16791 43 1PX -0.11676 0.00430 -0.02388 -0.12716 0.11194 44 1PY -0.05926 0.10389 0.02234 0.00490 0.31610 45 1PZ 0.00203 -0.01734 0.02741 0.12896 -0.00103 46 19 H 1S 0.06437 0.10193 0.06007 0.25889 0.41782 47 20 C 1S 0.04268 -0.04718 -0.05196 -0.41089 -0.17452 48 1PX -0.12538 0.01518 0.02706 0.12966 -0.04870 49 1PY 0.03201 -0.02159 -0.00580 0.04724 -0.09407 50 1PZ 0.14411 0.00559 -0.02688 -0.08500 0.05045 51 21 H 1S 0.11822 0.03706 0.01911 0.18638 0.22851 52 22 C 1S -0.17532 -0.02338 0.06696 0.33508 -0.16708 53 1PX -0.11663 0.00396 0.02393 0.12677 0.11209 54 1PY 0.05927 -0.10425 0.02132 0.00616 -0.31657 55 1PZ 0.00163 -0.01703 -0.02750 -0.12865 -0.00119 56 23 H 1S 0.06441 0.10268 -0.05922 -0.26007 0.41751 51 52 53 54 55 V V V V V Eigenvalues -- 0.22339 0.23072 0.23448 0.23710 0.23925 1 1 C 1S -0.00007 0.02500 0.00012 -0.00006 0.00028 2 1PX 0.00004 -0.00723 -0.00005 0.00003 -0.00013 3 1PY -0.00716 0.00002 -0.00112 -0.01215 0.00392 4 1PZ -0.00011 0.02466 0.00014 -0.00006 0.00039 5 2 C 1S 0.00281 -0.01426 -0.00693 0.00471 -0.00413 6 1PX 0.00098 -0.00281 -0.01417 -0.01213 0.00106 7 1PY -0.00067 0.01259 0.02187 0.00376 -0.01152 8 1PZ 0.00162 0.00158 0.00437 0.00309 -0.00909 9 3 C 1S -0.00302 -0.01427 0.00685 -0.00474 0.00397 10 1PX -0.00105 -0.00293 0.01417 0.01213 -0.00087 11 1PY -0.00087 -0.01283 0.02182 0.00373 -0.01163 12 1PZ -0.00148 0.00168 -0.00439 -0.00306 0.00896 13 4 H 1S 0.00019 -0.05210 -0.00029 0.00014 -0.00074 14 5 H 1S 0.00194 0.01970 0.02898 0.00357 -0.00978 15 6 H 1S -0.00158 0.01996 -0.02889 -0.00350 0.00988 16 7 H 1S 0.00005 -0.01282 -0.00007 0.00005 -0.00015 17 8 O 1S -0.00009 0.00125 0.00094 0.00095 -0.00027 18 1PX -0.00269 0.00203 -0.00143 -0.00701 0.00109 19 1PY -0.00377 0.00070 -0.00269 -0.00712 0.00342 20 1PZ -0.00367 -0.00977 0.00161 -0.01176 0.00186 21 9 O 1S 0.00008 0.00126 -0.00093 -0.00096 0.00032 22 1PX 0.00274 0.00200 0.00143 0.00700 -0.00114 23 1PY -0.00381 -0.00064 -0.00268 -0.00712 0.00355 24 1PZ 0.00367 -0.00979 -0.00170 0.01177 -0.00217 25 10 C 1S -0.06991 -0.17873 -0.08097 0.34700 -0.20528 26 1PX -0.43265 0.02861 0.05031 -0.12548 -0.04718 27 1PY 0.01648 0.11671 0.09736 -0.06325 -0.05224 28 1PZ -0.14236 -0.10149 0.00999 0.21321 -0.00647 29 11 C 1S 0.07036 -0.17837 0.07920 -0.34713 0.19914 30 1PX 0.43323 0.02825 -0.04997 0.12544 0.04840 31 1PY 0.01652 -0.11725 0.09625 -0.06351 -0.05587 32 1PZ 0.14226 -0.10088 -0.01072 -0.21340 0.00478 33 12 H 1S -0.28214 0.19494 0.12033 -0.37953 0.08068 34 13 H 1S 0.40577 0.17591 0.04379 -0.27871 0.14048 35 14 H 1S 0.28205 0.19464 -0.11854 0.37994 -0.07483 36 15 H 1S -0.40663 0.17557 -0.04225 0.27868 -0.13592 37 16 C 1S -0.04188 -0.20646 0.31063 -0.03035 -0.08458 38 1PX 0.00141 -0.08947 0.15917 0.15199 0.20106 39 1PY 0.09042 0.17953 0.10899 -0.02243 -0.25509 40 1PZ -0.01838 0.11007 -0.19159 -0.14781 -0.24595 41 17 H 1S 0.06345 0.33093 -0.35360 -0.14162 -0.27758 42 18 C 1S 0.09412 0.18386 0.18545 0.09417 0.00762 43 1PX 0.07712 0.02551 -0.05297 0.08323 0.07768 44 1PY -0.05276 -0.20347 -0.20938 0.04473 0.32575 45 1PZ -0.00146 -0.03737 0.04020 -0.08595 0.03406 46 19 H 1S -0.10370 -0.29995 -0.29338 -0.01265 0.25955 47 20 C 1S 0.04229 -0.20487 -0.31121 0.02946 0.08864 48 1PX -0.00142 -0.08820 -0.15966 -0.15219 -0.20039 49 1PY 0.09061 -0.18020 0.10851 -0.02308 -0.25170 50 1PZ 0.01825 0.10878 0.19195 0.14808 0.24477 51 21 H 1S -0.06388 0.32878 0.35480 0.14277 0.27257 52 22 C 1S -0.09348 0.18526 -0.18441 -0.09368 -0.00826 53 1PX -0.07756 0.02558 0.05267 -0.08298 -0.08000 54 1PY -0.05165 0.20468 -0.20820 0.04506 0.32528 55 1PZ 0.00150 -0.03740 -0.03986 0.08556 -0.03080 56 23 H 1S 0.10223 -0.30181 0.29159 0.01209 -0.25882 56 V Eigenvalues -- 0.23989 1 1 C 1S -0.02699 2 1PX 0.01295 3 1PY 0.00005 4 1PZ -0.03743 5 2 C 1S 0.00720 6 1PX -0.00835 7 1PY -0.00440 8 1PZ 0.00729 9 3 C 1S 0.00729 10 1PX -0.00839 11 1PY 0.00419 12 1PZ 0.00752 13 4 H 1S 0.07147 14 5 H 1S -0.00409 15 6 H 1S -0.00392 16 7 H 1S 0.01444 17 8 O 1S -0.00269 18 1PX 0.00289 19 1PY 0.00669 20 1PZ 0.01518 21 9 O 1S -0.00268 22 1PX 0.00286 23 1PY -0.00661 24 1PZ 0.01511 25 10 C 1S 0.31386 26 1PX -0.06497 27 1PY -0.18824 28 1PZ 0.08930 29 11 C 1S 0.31830 30 1PX -0.06436 31 1PY 0.18755 32 1PZ 0.08966 33 12 H 1S -0.30221 34 13 H 1S -0.23508 35 14 H 1S -0.30463 36 15 H 1S -0.23800 37 16 C 1S -0.21805 38 1PX -0.02721 39 1PY 0.16936 40 1PZ 0.06736 41 17 H 1S 0.26224 42 18 C 1S 0.02748 43 1PX 0.12124 44 1PY 0.00018 45 1PZ -0.17818 46 19 H 1S -0.01271 47 20 C 1S -0.21708 48 1PX -0.03125 49 1PY -0.17379 50 1PZ 0.07260 51 21 H 1S 0.26822 52 22 C 1S 0.02695 53 1PX 0.11979 54 1PY 0.00543 55 1PZ -0.17885 56 23 H 1S -0.01699 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12623 2 1PX -0.10610 0.96817 3 1PY -0.00002 -0.00003 0.68995 4 1PZ 0.08702 0.10471 -0.00016 1.00698 5 2 C 1S 0.02066 0.00149 -0.04166 -0.00458 1.13191 6 1PX -0.02162 0.01414 -0.04740 -0.01915 0.11095 7 1PY -0.05152 -0.02556 -0.01974 0.02521 -0.02417 8 1PZ 0.03385 -0.00023 0.05643 -0.01092 -0.08054 9 3 C 1S 0.02066 0.00152 0.04167 -0.00457 0.32752 10 1PX -0.02164 0.01414 0.04750 -0.01909 0.07593 11 1PY 0.05150 0.02556 -0.01972 -0.02522 -0.48911 12 1PZ 0.03385 -0.00024 -0.05635 -0.01092 0.05366 13 4 H 1S 0.56167 0.13744 -0.00032 0.78849 0.02505 14 5 H 1S 0.04575 0.04741 -0.07371 -0.03659 0.61667 15 6 H 1S 0.04571 0.04738 0.07367 -0.03649 -0.04413 16 7 H 1S 0.55887 -0.75261 0.00016 -0.27985 0.02864 17 8 O 1S 0.06170 0.11827 0.24038 -0.09816 0.01729 18 1PX -0.15778 -0.05791 -0.30136 0.13788 -0.01363 19 1PY -0.34085 -0.39625 -0.45989 0.32909 0.06931 20 1PZ 0.12862 0.13401 0.28027 -0.00482 -0.02901 21 9 O 1S 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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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862204 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857475 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862197 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.201128 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857880 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.081046 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870155 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.201640 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857848 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.080523 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870185 Mulliken charges: 1 1 C 0.208671 2 C 0.006838 3 C 0.006960 4 H 0.123755 5 H 0.176792 6 H 0.176710 7 H 0.128178 8 O -0.425948 9 O -0.425684 10 C -0.258204 11 C -0.258296 12 H 0.142507 13 H 0.137796 14 H 0.142525 15 H 0.137803 16 C -0.201128 17 H 0.142120 18 C -0.081046 19 H 0.129845 20 C -0.201640 21 H 0.142152 22 C -0.080523 23 H 0.129815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460605 2 C 0.183630 3 C 0.183670 8 O -0.425948 9 O -0.425684 10 C 0.022099 11 C 0.022033 16 C -0.059008 18 C 0.048799 20 C -0.059487 22 C 0.049292 APT charges: 1 1 C 0.403165 2 C 0.174589 3 C 0.173057 4 H 0.065590 5 H 0.142904 6 H 0.143043 7 H 0.102986 8 O -0.611469 9 O -0.612428 10 C -0.258904 11 C -0.258926 12 H 0.127535 13 H 0.131519 14 H 0.127620 15 H 0.131484 16 C -0.239176 17 H 0.168908 18 C -0.040830 19 H 0.120295 20 C -0.240492 21 H 0.169015 22 C -0.040029 23 H 0.120446 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.571741 2 C 0.317493 3 C 0.316101 8 O -0.611469 9 O -0.612428 10 C 0.000149 11 C 0.000179 16 C -0.070268 18 C 0.079465 20 C -0.071477 22 C 0.080417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0661 Y= -0.0007 Z= 0.2362 Tot= 0.2453 N-N= 3.833557354242D+02 E-N=-6.904454360565D+02 KE=-3.754887233634D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169886 -1.024669 2 O -1.083899 -1.115508 3 O -1.061944 -0.868999 4 O -0.971868 -0.974448 5 O -0.947491 -0.964088 6 O -0.943826 -0.982715 7 O -0.870944 -0.804202 8 O -0.805735 -0.745599 9 O -0.783581 -0.807121 10 O -0.764691 -0.793706 11 O -0.657736 -0.622432 12 O -0.646356 -0.619362 13 O -0.624528 -0.617265 14 O -0.599633 -0.643746 15 O -0.571989 -0.472014 16 O -0.570902 -0.540319 17 O -0.558022 -0.580413 18 O -0.524336 -0.499580 19 O -0.503394 -0.527432 20 O -0.500861 -0.465178 21 O -0.492314 -0.516457 22 O -0.489820 -0.350483 23 O -0.474225 -0.404718 24 O -0.463260 -0.468001 25 O -0.433077 -0.424508 26 O -0.424139 -0.433404 27 O -0.422743 -0.444419 28 O -0.392721 -0.386264 29 O -0.308205 -0.376281 30 O -0.301889 -0.301107 31 V 0.011600 -0.282803 32 V 0.014577 -0.299734 33 V 0.058984 -0.187652 34 V 0.079006 -0.152291 35 V 0.086238 -0.259071 36 V 0.109596 -0.133741 37 V 0.150508 -0.219142 38 V 0.153193 -0.229125 39 V 0.159004 -0.146326 40 V 0.166138 -0.167068 41 V 0.177843 -0.273436 42 V 0.179278 -0.222139 43 V 0.184517 -0.186233 44 V 0.185237 -0.246039 45 V 0.194129 -0.229585 46 V 0.202619 -0.265625 47 V 0.207599 -0.260454 48 V 0.208745 -0.242842 49 V 0.213919 -0.269466 50 V 0.217954 -0.266524 51 V 0.223392 -0.252214 52 V 0.230716 -0.264185 53 V 0.234480 -0.249941 54 V 0.237099 -0.260439 55 V 0.239246 -0.215116 56 V 0.239891 -0.249457 Total kinetic energy from orbitals=-3.754887233634D+01 Exact polarizability: 100.999 0.025 86.921 -7.310 -0.012 62.035 Approx polarizability: 81.506 0.032 83.846 -10.175 -0.014 46.272 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 --- -959.2736 -1.8837 -1.6234 -0.5481 0.0076 1.2534 Low frequencies --- 3.4702 90.7044 111.7751 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9921046 7.8755590 13.0164819 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 -- -959.2736 90.7044 111.7751 Red. masses -- 6.6456 4.4315 5.2288 Frc consts -- 3.6031 0.0215 0.0385 IR Inten -- 15.7772 0.2230 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.18 0.00 0.00 -0.02 0.00 2 6 0.26 -0.14 0.19 -0.05 -0.04 0.06 -0.05 0.11 -0.10 3 6 0.26 0.14 0.19 0.05 -0.04 -0.06 0.05 0.11 0.10 4 1 0.01 0.00 -0.01 0.00 0.32 0.00 0.00 -0.21 0.00 5 1 -0.30 0.13 -0.28 -0.03 -0.16 0.18 0.21 0.12 0.01 6 1 -0.30 -0.13 -0.28 0.03 -0.16 -0.18 -0.21 0.12 -0.01 7 1 0.02 0.00 -0.01 0.00 0.13 0.00 0.00 0.05 0.00 8 8 0.00 -0.01 -0.01 0.01 0.09 -0.17 0.03 0.03 0.18 9 8 0.00 0.01 -0.01 -0.01 0.09 0.17 -0.03 0.03 -0.18 10 6 0.01 0.00 0.02 0.08 -0.15 -0.02 0.00 0.01 0.06 11 6 0.01 0.00 0.02 -0.08 -0.15 0.02 0.00 0.01 -0.06 12 1 0.01 0.01 0.07 0.10 -0.26 -0.08 -0.06 0.03 -0.09 13 1 0.04 -0.02 -0.04 0.07 -0.10 0.01 -0.15 0.07 0.23 14 1 0.01 -0.01 0.07 -0.10 -0.26 0.08 0.06 0.03 0.09 15 1 0.04 0.02 -0.04 -0.07 -0.10 -0.01 0.15 0.07 -0.23 16 6 0.04 0.11 -0.05 0.08 0.07 -0.02 0.09 -0.06 0.09 17 1 0.15 -0.05 0.16 0.13 0.17 -0.05 0.15 -0.07 0.14 18 6 -0.31 0.07 -0.12 0.20 -0.07 -0.01 0.23 -0.09 0.19 19 1 -0.01 0.02 -0.02 0.29 -0.07 -0.07 0.23 -0.09 0.21 20 6 0.04 -0.11 -0.05 -0.08 0.07 0.02 -0.09 -0.06 -0.09 21 1 0.15 0.05 0.16 -0.13 0.17 0.05 -0.15 -0.07 -0.14 22 6 -0.32 -0.07 -0.12 -0.20 -0.07 0.01 -0.23 -0.09 -0.19 23 1 -0.01 -0.02 -0.02 -0.29 -0.07 0.07 -0.23 -0.09 -0.21 4 5 6 A A A Frequencies -- 166.4416 207.6491 214.2918 Red. masses -- 2.4625 4.3769 1.9672 Frc consts -- 0.0402 0.1112 0.0532 IR Inten -- 8.9066 9.9195 0.0498 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.20 0.01 0.00 0.01 0.00 -0.01 0.00 2 6 0.00 0.00 -0.07 -0.02 0.00 -0.04 0.02 0.07 -0.01 3 6 0.00 0.00 -0.07 -0.02 0.00 -0.04 -0.02 0.07 0.01 4 1 0.65 0.00 0.15 -0.27 0.00 0.05 0.00 -0.01 0.00 5 1 -0.01 0.00 -0.07 -0.09 -0.01 -0.05 0.04 0.10 -0.03 6 1 -0.01 0.00 -0.07 -0.09 0.01 -0.05 -0.04 0.10 0.03 7 1 0.09 0.00 0.61 0.09 0.00 -0.25 0.00 -0.06 0.00 8 8 0.01 0.00 -0.07 0.15 0.01 0.19 -0.06 0.02 0.00 9 8 0.01 0.00 -0.07 0.15 -0.01 0.19 0.06 0.02 0.00 10 6 -0.08 0.00 -0.01 -0.20 0.00 -0.13 0.15 -0.01 0.05 11 6 -0.08 0.00 -0.01 -0.20 0.00 -0.13 -0.15 -0.01 -0.05 12 1 -0.07 -0.02 -0.02 -0.24 -0.01 -0.27 0.30 -0.17 0.30 13 1 -0.08 0.01 0.00 -0.31 0.00 -0.03 0.41 0.19 -0.09 14 1 -0.07 0.02 -0.02 -0.25 0.01 -0.27 -0.30 -0.17 -0.29 15 1 -0.08 -0.01 0.00 -0.32 0.00 -0.03 -0.41 0.19 0.09 16 6 -0.01 0.00 0.04 0.07 0.00 0.03 -0.03 -0.06 -0.02 17 1 0.02 0.00 0.06 0.17 0.00 0.11 -0.08 -0.07 -0.06 18 6 -0.04 0.00 0.00 -0.01 0.00 -0.08 -0.01 -0.03 0.01 19 1 -0.05 0.00 -0.01 0.01 -0.01 -0.10 -0.10 -0.02 0.01 20 6 -0.01 0.00 0.04 0.07 0.00 0.03 0.03 -0.06 0.02 21 1 0.02 0.00 0.06 0.17 0.00 0.11 0.08 -0.07 0.06 22 6 -0.04 0.00 0.00 -0.01 0.00 -0.08 0.01 -0.03 -0.01 23 1 -0.05 0.00 -0.01 0.01 0.00 -0.10 0.10 -0.02 -0.01 7 8 9 A A A Frequencies -- 226.6918 258.4325 357.7635 Red. masses -- 4.8371 4.7873 2.7925 Frc consts -- 0.1465 0.1884 0.2106 IR Inten -- 0.4133 0.8479 1.8071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.10 0.00 -0.09 -0.01 0.00 -0.02 2 6 -0.08 -0.16 0.01 0.05 0.00 -0.12 -0.11 0.01 -0.13 3 6 0.08 -0.16 -0.01 0.05 0.00 -0.12 -0.11 -0.01 -0.13 4 1 0.00 -0.08 0.00 -0.09 0.00 -0.07 -0.08 0.00 -0.01 5 1 -0.11 -0.23 0.06 0.02 0.00 -0.13 -0.13 0.00 -0.13 6 1 0.11 -0.23 -0.06 0.02 0.00 -0.13 -0.13 0.00 -0.13 7 1 0.00 0.32 0.00 0.16 0.00 -0.28 0.01 0.00 -0.09 8 8 0.26 -0.02 0.13 0.19 0.01 0.04 0.02 0.01 0.03 9 8 -0.26 -0.02 -0.13 0.19 -0.01 0.04 0.02 -0.01 0.03 10 6 0.11 0.04 0.02 0.01 0.00 0.11 0.11 0.00 0.02 11 6 -0.11 0.04 -0.02 0.01 0.00 0.11 0.11 0.00 0.02 12 1 0.22 -0.09 0.18 0.02 0.01 0.17 0.19 0.00 0.24 13 1 0.30 0.18 -0.09 0.06 0.00 0.06 0.30 0.01 -0.15 14 1 -0.22 -0.09 -0.18 0.02 -0.01 0.17 0.19 0.00 0.24 15 1 -0.30 0.18 0.09 0.06 0.00 0.06 0.30 -0.01 -0.15 16 6 -0.01 0.07 -0.03 -0.24 0.00 -0.07 0.06 0.00 0.13 17 1 -0.04 0.09 -0.07 -0.40 0.01 -0.21 0.18 0.00 0.23 18 6 0.01 0.05 -0.02 -0.09 -0.01 0.09 -0.11 0.02 -0.05 19 1 0.05 0.04 0.00 -0.11 -0.01 0.12 -0.26 0.05 -0.14 20 6 0.01 0.07 0.03 -0.24 0.00 -0.07 0.06 0.00 0.13 21 1 0.04 0.09 0.07 -0.40 -0.01 -0.21 0.18 0.00 0.23 22 6 -0.01 0.05 0.02 -0.09 0.01 0.09 -0.11 -0.02 -0.05 23 1 -0.05 0.04 0.00 -0.11 0.01 0.12 -0.26 -0.05 -0.14 10 11 12 A A A Frequencies -- 452.4807 517.8508 558.1319 Red. masses -- 2.6288 4.4168 4.9167 Frc consts -- 0.3171 0.6979 0.9024 IR Inten -- 1.7750 0.6714 0.0529 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 0.00 0.00 2 6 0.10 0.01 0.08 -0.12 -0.01 -0.13 0.23 0.00 0.22 3 6 -0.10 0.01 -0.08 0.12 -0.01 0.13 -0.23 0.00 -0.22 4 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 5 1 0.04 0.02 0.03 -0.16 0.03 -0.17 0.25 -0.05 0.24 6 1 -0.04 0.03 -0.03 0.16 0.03 0.16 -0.25 -0.05 -0.24 7 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 8 8 0.02 0.02 0.03 -0.01 -0.01 -0.04 0.02 0.04 0.08 9 8 -0.02 0.02 -0.03 0.01 -0.01 0.04 -0.02 0.04 -0.08 10 6 0.00 -0.05 0.01 0.04 0.17 -0.17 0.02 0.09 -0.10 11 6 0.00 -0.05 -0.01 -0.04 0.17 0.17 -0.02 0.09 0.09 12 1 0.06 -0.08 0.13 0.06 0.12 -0.17 -0.04 0.10 -0.24 13 1 0.12 -0.05 -0.10 0.10 0.14 -0.23 -0.10 0.05 -0.01 14 1 -0.06 -0.08 -0.12 -0.06 0.12 0.17 0.04 0.10 0.24 15 1 -0.12 -0.05 0.10 -0.11 0.14 0.23 0.10 0.05 0.01 16 6 0.14 0.00 0.15 0.16 -0.13 -0.04 0.03 -0.11 -0.15 17 1 0.42 -0.06 0.43 0.37 -0.06 0.10 -0.07 0.00 -0.30 18 6 -0.08 0.02 -0.04 0.04 -0.03 -0.13 0.08 -0.05 -0.05 19 1 -0.03 0.01 -0.07 -0.09 -0.01 -0.01 0.11 -0.07 0.11 20 6 -0.14 0.00 -0.15 -0.16 -0.13 0.04 -0.03 -0.11 0.16 21 1 -0.42 -0.06 -0.43 -0.37 -0.06 -0.10 0.07 0.00 0.30 22 6 0.08 0.02 0.04 -0.04 -0.03 0.13 -0.08 -0.04 0.05 23 1 0.03 0.01 0.07 0.09 -0.01 0.01 -0.11 -0.06 -0.11 13 14 15 A A A Frequencies -- 571.8157 696.3122 770.5227 Red. masses -- 5.9352 6.8901 5.6634 Frc consts -- 1.1434 1.9683 1.9811 IR Inten -- 1.9433 0.6833 4.7867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.22 0.00 -0.18 0.00 -0.17 0.00 2 6 -0.07 0.00 -0.09 -0.14 -0.02 0.14 -0.12 0.25 0.17 3 6 -0.07 0.00 -0.09 -0.14 0.02 0.14 0.12 0.25 -0.17 4 1 -0.02 0.00 0.01 0.36 0.00 -0.21 0.00 0.09 0.00 5 1 -0.11 -0.03 -0.08 0.17 0.31 -0.08 -0.15 0.27 0.14 6 1 -0.12 0.02 -0.08 0.17 -0.31 -0.08 0.14 0.26 -0.16 7 1 -0.02 0.00 0.01 0.24 0.00 -0.19 0.00 0.13 0.00 8 8 -0.01 0.00 0.01 -0.01 0.37 0.00 0.16 -0.15 -0.10 9 8 -0.01 0.01 0.01 -0.01 -0.37 0.00 -0.16 -0.15 0.10 10 6 -0.05 0.04 0.19 -0.02 0.00 -0.01 0.02 -0.02 0.03 11 6 -0.05 -0.03 0.19 -0.02 0.00 -0.01 -0.01 -0.02 -0.03 12 1 -0.09 -0.04 -0.02 0.02 -0.05 0.04 -0.03 -0.03 -0.09 13 1 -0.17 -0.12 0.21 0.03 0.03 -0.03 -0.10 -0.05 0.12 14 1 -0.09 0.05 -0.02 0.02 0.05 0.04 0.02 -0.04 0.06 15 1 -0.16 0.12 0.20 0.03 -0.03 -0.03 0.08 -0.04 -0.10 16 6 0.15 0.02 -0.16 0.01 0.00 -0.01 0.06 -0.04 -0.03 17 1 0.00 -0.19 -0.11 0.01 -0.01 0.00 0.01 -0.03 -0.08 18 6 0.03 0.35 0.03 0.00 0.02 -0.01 0.04 0.06 0.02 19 1 -0.02 0.33 0.04 -0.05 0.03 -0.04 -0.30 0.13 -0.18 20 6 0.15 -0.03 -0.16 0.01 0.00 -0.01 -0.06 -0.04 0.03 21 1 0.00 0.19 -0.10 0.01 0.01 0.00 0.00 -0.03 0.08 22 6 0.03 -0.35 0.03 0.00 -0.02 -0.01 -0.04 0.07 -0.02 23 1 -0.02 -0.33 0.04 -0.05 -0.03 -0.04 0.31 0.13 0.18 16 17 18 A A A Frequencies -- 772.0179 792.4130 829.4437 Red. masses -- 1.2641 1.1544 2.3453 Frc consts -- 0.4439 0.4271 0.9506 IR Inten -- 8.7872 63.8181 11.0601 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 0.04 0.00 2 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 3 6 -0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 4 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 5 1 -0.22 0.08 -0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 6 1 -0.22 -0.09 -0.20 -0.11 -0.01 -0.08 0.24 0.10 0.32 7 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.00 8 8 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 9 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 10 6 0.09 0.00 0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 11 6 0.09 0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 12 1 -0.15 0.24 -0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 13 1 -0.30 -0.25 0.22 0.11 0.09 -0.06 -0.16 -0.05 0.24 14 1 -0.15 -0.24 -0.31 0.06 0.09 0.12 0.04 -0.05 0.09 15 1 -0.30 0.25 0.23 0.11 -0.09 -0.05 0.16 -0.05 -0.24 16 6 -0.01 0.01 0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 17 1 0.07 0.01 0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 18 6 0.00 -0.04 0.01 0.02 -0.02 0.02 0.03 0.12 0.02 19 1 0.06 -0.05 0.04 0.40 -0.09 0.24 -0.30 0.17 -0.13 20 6 -0.01 -0.01 0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 21 1 0.07 -0.01 0.07 0.33 0.05 0.30 0.02 -0.03 0.16 22 6 0.00 0.04 0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 23 1 0.06 0.05 0.04 0.39 0.09 0.24 0.30 0.17 0.13 19 20 21 A A A Frequencies -- 858.9039 860.6629 933.2951 Red. masses -- 1.3199 1.1763 1.7245 Frc consts -- 0.5737 0.5134 0.8850 IR Inten -- 20.4734 19.5542 3.0746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 2 6 -0.06 0.00 -0.02 0.01 0.03 0.02 0.02 -0.02 0.01 3 6 0.06 -0.01 0.02 -0.01 -0.02 0.01 -0.02 -0.02 -0.01 4 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 5 1 0.46 -0.29 0.45 0.31 -0.13 0.27 0.05 0.02 -0.01 6 1 -0.37 -0.25 -0.36 0.41 0.19 0.37 -0.06 0.01 0.01 7 1 0.00 -0.08 0.00 0.01 0.01 0.00 0.00 0.03 0.00 8 8 -0.03 0.01 0.02 0.02 0.00 -0.01 0.00 -0.01 0.00 9 8 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 10 6 0.00 -0.02 0.01 0.03 0.02 0.00 0.06 0.03 -0.04 11 6 0.01 -0.02 -0.01 0.03 -0.01 0.00 -0.06 0.03 0.05 12 1 -0.01 -0.02 -0.01 -0.05 0.12 -0.09 -0.01 0.06 -0.20 13 1 -0.01 -0.08 -0.01 -0.08 -0.12 0.02 -0.07 0.05 0.07 14 1 -0.01 -0.05 -0.02 -0.05 -0.11 -0.08 0.01 0.06 0.20 15 1 -0.01 -0.04 0.01 -0.08 0.14 0.01 0.07 0.04 -0.07 16 6 0.03 -0.03 -0.02 -0.05 -0.01 -0.03 0.01 0.04 0.12 17 1 0.02 -0.05 -0.01 0.28 -0.05 0.28 -0.30 0.08 -0.18 18 6 -0.01 0.07 -0.01 -0.03 0.02 -0.01 0.01 -0.08 0.01 19 1 -0.21 0.10 -0.09 -0.14 0.03 -0.02 -0.44 0.02 -0.30 20 6 -0.04 -0.03 0.01 -0.05 0.01 -0.04 -0.01 0.04 -0.12 21 1 0.05 -0.03 0.08 0.27 0.06 0.27 0.31 0.08 0.19 22 6 0.01 0.06 0.00 -0.03 -0.03 -0.02 -0.01 -0.08 0.00 23 1 0.18 0.09 0.08 -0.18 -0.05 -0.04 0.43 0.02 0.30 22 23 24 A A A Frequencies -- 945.8537 957.8682 978.1690 Red. masses -- 1.4048 1.4637 2.1218 Frc consts -- 0.7405 0.7913 1.1962 IR Inten -- 0.1648 1.4364 45.9780 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.23 0.00 2 6 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.03 0.01 -0.03 3 6 -0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.03 0.01 0.03 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 5 1 0.13 -0.18 0.19 0.02 -0.03 0.03 0.43 0.29 -0.14 6 1 0.13 0.18 0.19 -0.02 -0.03 -0.03 -0.43 0.29 0.14 7 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.56 0.00 8 8 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.13 -0.01 9 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.13 0.01 10 6 0.03 0.05 -0.05 0.06 0.01 0.02 0.00 -0.01 -0.01 11 6 0.03 -0.05 -0.05 -0.06 0.01 -0.02 0.00 0.00 0.01 12 1 -0.02 0.15 -0.05 -0.03 0.04 -0.18 0.00 -0.02 0.00 13 1 -0.01 -0.08 -0.07 -0.13 0.03 0.18 0.03 -0.02 -0.03 14 1 -0.02 -0.15 -0.05 0.03 0.04 0.18 0.00 -0.02 0.00 15 1 -0.01 0.08 -0.08 0.13 0.03 -0.18 -0.03 -0.02 0.03 16 6 0.02 0.01 0.06 -0.10 0.03 -0.07 -0.01 0.00 -0.01 17 1 -0.25 0.01 -0.16 0.40 -0.01 0.38 0.03 -0.02 0.04 18 6 -0.06 0.05 -0.01 0.01 -0.04 0.00 0.00 0.01 0.00 19 1 0.40 -0.05 0.32 -0.26 0.02 -0.14 0.05 0.00 0.05 20 6 0.02 -0.01 0.06 0.10 0.03 0.07 0.01 0.00 0.01 21 1 -0.24 -0.01 -0.15 -0.40 -0.01 -0.38 -0.03 -0.02 -0.04 22 6 -0.06 -0.05 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 23 1 0.41 0.05 0.32 0.26 0.02 0.14 -0.05 0.00 -0.05 25 26 27 A A A Frequencies -- 986.8967 1000.9361 1008.2209 Red. masses -- 1.4890 2.3657 1.6365 Frc consts -- 0.8545 1.3964 0.9801 IR Inten -- 1.2152 10.6339 2.0230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.14 -0.03 0.00 0.03 0.00 -0.01 0.00 2 6 0.01 0.00 0.00 0.01 0.01 0.03 -0.01 0.01 0.00 3 6 0.01 0.00 0.00 0.01 -0.01 0.03 0.01 0.01 0.00 4 1 0.66 0.00 -0.18 -0.06 0.00 0.03 0.00 -0.01 0.00 5 1 -0.01 -0.01 0.00 -0.09 0.26 -0.24 -0.01 -0.01 0.02 6 1 -0.01 0.01 0.00 -0.09 -0.26 -0.24 0.01 -0.02 -0.02 7 1 -0.32 0.00 0.62 -0.02 0.00 0.00 0.00 -0.01 0.00 8 8 0.03 0.00 0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 9 8 0.03 0.00 0.04 0.01 0.01 -0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.03 0.16 -0.13 0.13 -0.01 -0.04 11 6 0.00 0.00 0.00 0.03 -0.16 -0.13 -0.13 -0.01 0.04 12 1 0.00 0.01 0.00 0.03 0.13 -0.08 0.01 -0.13 -0.43 13 1 0.01 0.01 -0.01 0.04 0.24 -0.05 -0.15 -0.12 0.14 14 1 0.00 -0.01 0.00 0.03 -0.13 -0.09 0.00 -0.13 0.43 15 1 0.01 -0.01 -0.01 0.04 -0.24 -0.05 0.15 -0.12 -0.14 16 6 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.02 -0.02 0.05 17 1 0.00 0.00 0.00 0.01 -0.12 0.14 -0.15 -0.20 0.07 18 6 0.00 0.00 0.00 0.02 0.07 0.09 -0.06 0.07 -0.01 19 1 0.00 0.00 0.01 -0.33 0.11 0.24 0.28 -0.02 0.25 20 6 0.00 0.00 0.00 -0.04 0.02 0.01 0.02 -0.02 -0.05 21 1 0.00 0.00 0.00 0.01 0.13 0.14 0.15 -0.20 -0.07 22 6 0.00 0.00 0.00 0.02 -0.07 0.09 0.06 0.07 0.01 23 1 0.00 0.00 0.01 -0.33 -0.11 0.25 -0.28 -0.02 -0.25 28 29 30 A A A Frequencies -- 1029.7750 1045.1342 1052.9779 Red. masses -- 1.0705 1.8268 2.1234 Frc consts -- 0.6689 1.1757 1.3871 IR Inten -- 0.3808 41.2569 14.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.17 0.00 -0.14 0.00 0.04 0.00 2 6 0.01 0.00 -0.02 0.00 -0.03 0.01 -0.05 0.01 0.01 3 6 -0.01 0.00 0.02 0.00 0.03 0.01 0.05 0.02 -0.01 4 1 0.00 0.77 0.00 0.16 0.00 -0.11 0.00 0.05 0.00 5 1 0.08 0.07 -0.05 -0.41 -0.40 0.21 0.05 -0.01 0.06 6 1 -0.07 0.06 0.05 -0.41 0.40 0.22 -0.06 -0.01 -0.06 7 1 0.00 -0.61 0.00 0.14 0.00 -0.13 0.00 -0.09 0.00 8 8 0.02 -0.02 0.02 -0.06 -0.05 0.04 -0.02 -0.02 0.02 9 8 -0.02 -0.02 -0.02 -0.06 0.05 0.04 0.02 -0.02 -0.02 10 6 0.00 0.00 -0.01 0.00 0.02 -0.02 0.04 0.02 0.13 11 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.04 0.01 -0.13 12 1 0.01 -0.02 0.00 0.02 -0.03 -0.03 -0.08 0.26 0.04 13 1 0.01 0.00 -0.02 -0.01 0.14 0.06 -0.18 0.13 0.33 14 1 -0.01 -0.02 0.00 0.02 0.03 -0.03 0.08 0.26 -0.04 15 1 -0.01 0.00 0.02 -0.01 -0.14 0.06 0.18 0.12 -0.32 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 17 1 0.00 -0.02 0.01 0.02 -0.02 0.03 0.08 0.30 -0.21 18 6 0.00 0.01 0.01 0.02 0.00 0.03 -0.08 -0.08 -0.11 19 1 -0.01 0.01 0.01 -0.16 0.03 -0.01 0.23 -0.12 0.05 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 21 1 0.00 -0.02 -0.01 0.02 0.02 0.03 -0.08 0.30 0.21 22 6 0.00 0.01 -0.01 0.02 0.00 0.03 0.08 -0.08 0.11 23 1 0.01 0.01 -0.01 -0.16 -0.03 -0.01 -0.23 -0.12 -0.05 31 32 33 A A A Frequencies -- 1068.6629 1086.3472 1108.8269 Red. masses -- 4.2470 3.3618 1.4944 Frc consts -- 2.8577 2.3375 1.0825 IR Inten -- 1.8395 30.9929 2.3842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.00 -0.12 0.00 0.11 0.00 0.00 0.00 2 6 -0.16 -0.03 0.21 0.15 -0.04 -0.15 -0.03 0.00 0.01 3 6 0.16 -0.03 -0.21 0.15 0.04 -0.14 -0.03 0.00 0.01 4 1 0.00 -0.22 0.00 -0.21 0.00 0.10 0.03 0.00 -0.01 5 1 -0.48 0.09 -0.10 -0.02 -0.38 0.12 0.06 0.04 0.01 6 1 0.48 0.09 0.10 -0.02 0.38 0.12 0.06 -0.04 0.01 7 1 0.00 -0.36 0.00 -0.12 0.00 0.16 0.01 0.00 -0.02 8 8 -0.14 -0.05 0.12 -0.06 0.17 0.04 0.02 -0.02 -0.01 9 8 0.14 -0.05 -0.12 -0.07 -0.17 0.04 0.02 0.02 -0.01 10 6 -0.02 0.00 -0.03 0.01 0.01 -0.01 0.05 -0.05 -0.04 11 6 0.02 0.00 0.03 0.01 -0.01 -0.01 0.05 0.05 -0.04 12 1 0.02 -0.06 0.01 0.04 -0.16 -0.11 0.07 -0.35 -0.31 13 1 0.04 -0.03 -0.08 -0.02 0.31 0.18 -0.03 0.28 0.19 14 1 -0.02 -0.06 -0.01 0.04 0.16 -0.11 0.07 0.35 -0.31 15 1 -0.04 -0.03 0.08 -0.02 -0.31 0.18 -0.03 -0.28 0.19 16 6 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.06 0.06 0.04 17 1 -0.03 -0.08 0.03 0.01 -0.01 0.00 -0.04 0.01 0.09 18 6 0.02 0.03 0.02 0.00 -0.03 0.03 -0.01 0.07 0.02 19 1 -0.04 0.04 -0.04 -0.16 0.00 0.02 0.22 0.05 -0.27 20 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.06 0.04 21 1 0.03 -0.08 -0.03 0.01 0.01 0.00 -0.04 -0.01 0.09 22 6 -0.02 0.03 -0.02 0.00 0.03 0.03 -0.01 -0.07 0.02 23 1 0.03 0.04 0.04 -0.17 0.00 0.02 0.22 -0.05 -0.27 34 35 36 A A A Frequencies -- 1142.5683 1143.5717 1168.6260 Red. masses -- 1.1135 1.4779 2.0563 Frc consts -- 0.8565 1.1388 1.6546 IR Inten -- 1.0390 15.3573 118.4718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.11 0.00 -0.09 2 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 3 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 4 1 0.00 0.00 0.00 -0.04 0.00 0.01 -0.04 0.00 -0.03 5 1 0.00 -0.02 0.02 -0.16 -0.06 -0.02 0.44 0.33 -0.20 6 1 0.00 -0.02 -0.02 -0.16 0.06 -0.02 0.44 -0.33 -0.20 7 1 0.00 0.01 0.00 -0.01 0.00 0.03 0.03 0.00 0.05 8 8 0.00 0.00 0.00 -0.02 0.03 0.01 -0.11 -0.04 0.09 9 8 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.11 0.04 0.09 10 6 -0.07 0.00 -0.01 -0.01 -0.04 -0.05 0.01 -0.03 -0.01 11 6 0.07 0.00 0.01 -0.01 0.04 -0.05 0.01 0.03 -0.01 12 1 0.07 -0.41 -0.13 -0.05 0.22 0.13 -0.01 0.02 0.02 13 1 -0.01 0.51 0.20 0.11 -0.33 -0.29 -0.01 0.04 0.03 14 1 -0.07 -0.41 0.13 -0.05 -0.22 0.13 -0.01 -0.02 0.02 15 1 0.01 0.50 -0.19 0.11 0.33 -0.29 -0.01 -0.04 0.03 16 6 0.00 0.00 0.00 -0.05 0.04 0.02 0.02 -0.01 -0.01 17 1 -0.01 -0.02 0.01 -0.06 -0.11 0.12 -0.13 -0.30 0.08 18 6 -0.01 0.00 -0.02 0.05 0.06 0.06 -0.01 -0.01 0.02 19 1 0.05 0.00 -0.09 0.13 0.07 -0.36 0.03 -0.02 -0.02 20 6 0.00 0.00 0.00 -0.05 -0.04 0.02 0.02 0.01 -0.01 21 1 0.01 -0.02 -0.01 -0.06 0.11 0.12 -0.13 0.30 0.08 22 6 0.01 0.00 0.02 0.05 -0.06 0.06 -0.01 0.01 0.02 23 1 -0.05 0.00 0.09 0.13 -0.07 -0.36 0.03 0.02 -0.02 37 38 39 A A A Frequencies -- 1173.5852 1189.6851 1192.2087 Red. masses -- 1.3215 1.0305 1.3214 Frc consts -- 1.0724 0.8593 1.1066 IR Inten -- 54.9821 0.2384 0.7235 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 2 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.05 0.06 -0.04 3 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.05 0.06 0.04 4 1 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.38 0.00 5 1 0.10 0.10 -0.08 -0.01 0.01 -0.01 -0.38 -0.39 0.22 6 1 0.10 -0.10 -0.08 0.01 0.01 0.01 0.38 -0.39 -0.22 7 1 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.38 0.00 8 8 -0.04 -0.01 0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 9 8 -0.04 0.01 0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 10 6 -0.01 0.05 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 6 -0.01 -0.05 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 12 1 0.00 -0.01 -0.02 0.04 -0.18 -0.06 -0.01 0.01 0.00 13 1 0.03 -0.06 -0.07 0.00 -0.05 -0.03 0.02 -0.01 -0.01 14 1 0.00 0.01 -0.02 -0.04 -0.18 0.06 0.01 0.01 0.00 15 1 0.03 0.06 -0.07 0.00 -0.05 0.03 -0.02 -0.01 0.01 16 6 -0.04 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 17 1 0.25 0.60 -0.17 0.13 0.31 -0.11 0.00 0.00 0.00 18 6 0.02 0.03 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 19 1 0.00 0.04 -0.04 -0.30 -0.01 0.49 -0.01 0.00 0.02 20 6 -0.04 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 21 1 0.25 -0.60 -0.17 -0.13 0.31 0.11 0.00 0.00 0.00 22 6 0.02 -0.03 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 23 1 0.00 -0.04 -0.04 0.30 -0.01 -0.49 0.01 0.00 -0.02 40 41 42 A A A Frequencies -- 1201.3462 1271.7645 1281.9968 Red. masses -- 1.0819 1.1163 1.4007 Frc consts -- 0.9200 1.0637 1.3564 IR Inten -- 8.0466 15.4775 2.8984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 2 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 3 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 4 1 -0.01 0.00 0.00 0.00 0.06 0.00 0.38 0.00 -0.03 5 1 0.06 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 6 1 0.06 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 7 1 0.00 0.00 0.01 0.00 0.06 0.00 0.10 0.00 -0.38 8 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 9 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 6 0.00 0.04 -0.01 0.02 0.03 -0.06 0.00 0.12 0.01 11 6 0.00 -0.04 -0.01 -0.02 0.03 0.06 0.00 -0.12 0.01 12 1 -0.04 0.37 0.29 0.24 -0.19 0.41 0.19 -0.29 0.17 13 1 -0.11 0.32 0.23 -0.38 -0.18 0.23 -0.23 -0.25 0.08 14 1 -0.04 -0.37 0.29 -0.24 -0.19 -0.41 0.19 0.29 0.17 15 1 -0.11 -0.32 0.23 0.38 -0.18 -0.23 -0.23 0.25 0.07 16 6 0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 17 1 0.02 0.05 -0.03 0.00 0.00 0.00 -0.06 -0.11 0.04 18 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.02 19 1 0.14 0.00 -0.28 0.02 0.00 -0.04 0.08 -0.01 -0.20 20 6 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 21 1 0.02 -0.05 -0.03 0.00 0.00 0.00 -0.06 0.11 0.04 22 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.03 -0.02 23 1 0.14 0.00 -0.28 -0.02 0.00 0.04 0.08 0.01 -0.20 43 44 45 A A A Frequencies -- 1284.7203 1287.6370 1301.6108 Red. masses -- 1.5327 1.1837 1.5580 Frc consts -- 1.4905 1.1563 1.5552 IR Inten -- 5.2313 36.4198 5.4540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.05 -0.03 0.00 0.03 0.00 -0.14 0.00 2 6 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.06 -0.05 0.05 3 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.06 -0.05 -0.05 4 1 0.58 0.00 -0.04 0.37 0.00 -0.02 0.00 0.61 0.00 5 1 0.03 0.01 -0.02 0.02 0.01 -0.01 0.11 0.15 -0.09 6 1 0.03 -0.01 -0.02 0.02 -0.01 -0.01 -0.11 0.15 0.09 7 1 0.15 0.00 -0.56 0.10 0.00 -0.36 0.00 0.64 0.00 8 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.05 0.04 0.03 9 8 -0.01 0.01 0.01 -0.01 0.00 0.01 0.05 0.04 -0.03 10 6 0.01 -0.12 -0.06 -0.02 0.04 0.07 0.00 0.01 0.00 11 6 0.01 0.12 -0.06 -0.02 -0.04 0.07 0.00 0.01 0.00 12 1 0.01 0.09 0.16 -0.19 0.18 -0.34 -0.02 -0.02 -0.09 13 1 -0.08 0.03 0.08 0.30 0.18 -0.18 0.05 -0.02 -0.05 14 1 0.01 -0.09 0.16 -0.19 -0.18 -0.33 0.02 -0.03 0.09 15 1 -0.07 -0.03 0.08 0.30 -0.18 -0.18 -0.05 -0.02 0.05 16 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 17 1 0.07 0.14 -0.05 -0.03 -0.06 0.02 0.06 0.13 -0.05 18 6 -0.01 0.03 0.04 0.00 -0.02 -0.02 -0.01 0.01 0.02 19 1 -0.11 0.02 0.23 0.05 -0.01 -0.12 0.05 0.01 -0.09 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 21 1 0.07 -0.14 -0.05 -0.03 0.06 0.02 -0.06 0.13 0.05 22 6 -0.01 -0.03 0.04 0.00 0.02 -0.02 0.01 0.01 -0.02 23 1 -0.11 -0.02 0.23 0.05 0.01 -0.12 -0.05 0.01 0.09 46 47 48 A A A Frequencies -- 1305.0241 1346.7240 1384.8818 Red. masses -- 1.3362 1.8656 4.6651 Frc consts -- 1.3408 1.9935 5.2715 IR Inten -- 0.2839 20.1893 28.3190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 2 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.10 0.30 0.02 3 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.10 -0.30 0.02 4 1 0.00 0.15 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 5 1 0.04 0.04 -0.02 0.01 0.00 0.01 -0.38 0.11 0.02 6 1 -0.04 0.04 0.02 -0.01 0.00 -0.01 -0.38 -0.11 0.02 7 1 0.00 0.16 0.00 0.00 0.01 0.00 0.03 0.00 -0.03 8 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.03 0.03 0.01 9 8 0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.03 0.01 10 6 -0.01 -0.04 0.00 -0.04 0.11 0.13 0.01 -0.03 0.03 11 6 0.01 -0.04 0.00 0.04 0.11 -0.13 0.01 0.03 0.03 12 1 -0.03 0.16 0.13 0.09 -0.42 -0.17 -0.01 0.13 0.11 13 1 -0.03 0.16 0.10 0.01 -0.39 -0.19 -0.09 0.22 0.21 14 1 0.03 0.16 -0.13 -0.09 -0.42 0.17 -0.01 -0.13 0.12 15 1 0.03 0.16 -0.10 -0.01 -0.39 0.19 -0.09 -0.22 0.21 16 6 0.03 0.06 -0.02 0.01 0.03 0.00 -0.07 -0.16 0.06 17 1 -0.19 -0.41 0.15 -0.10 -0.20 0.07 0.02 -0.06 0.07 18 6 0.04 -0.02 -0.07 0.03 -0.05 -0.07 0.01 0.08 -0.15 19 1 -0.21 -0.01 0.33 -0.02 -0.03 -0.02 0.19 0.02 0.08 20 6 -0.03 0.06 0.02 -0.01 0.03 0.00 -0.07 0.16 0.06 21 1 0.20 -0.41 -0.15 0.10 -0.20 -0.07 0.02 0.06 0.07 22 6 -0.04 -0.02 0.07 -0.03 -0.05 0.07 0.01 -0.08 -0.15 23 1 0.21 -0.01 -0.33 0.02 -0.03 0.01 0.19 -0.02 0.08 49 50 51 A A A Frequencies -- 1443.8082 1549.4755 1598.4323 Red. masses -- 3.5456 8.6820 7.9392 Frc consts -- 4.3547 12.2812 11.9513 IR Inten -- 2.2771 20.7675 6.8957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 -0.01 0.37 -0.02 0.01 -0.01 0.01 3 6 0.00 0.03 0.00 -0.01 -0.37 -0.02 -0.01 -0.01 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 5 1 0.04 0.00 -0.01 -0.16 0.09 0.22 0.01 0.01 -0.02 6 1 0.04 0.00 -0.01 -0.16 -0.09 0.22 0.00 0.01 0.02 7 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 10 6 -0.02 -0.01 0.04 0.00 0.02 -0.02 -0.02 -0.01 0.05 11 6 -0.02 0.01 0.04 0.00 -0.02 -0.02 0.02 -0.01 -0.05 12 1 -0.01 0.13 0.15 -0.01 -0.10 -0.11 0.02 0.10 0.16 13 1 -0.03 0.08 0.07 0.04 -0.10 -0.09 -0.04 0.05 0.06 14 1 -0.01 -0.13 0.15 -0.01 0.10 -0.11 -0.02 0.10 -0.16 15 1 -0.03 -0.08 0.07 0.04 0.10 -0.09 0.04 0.05 -0.05 16 6 -0.07 0.23 0.07 0.14 0.35 -0.11 -0.26 -0.19 0.23 17 1 -0.23 -0.19 0.20 -0.02 0.04 -0.06 0.06 0.32 0.00 18 6 0.14 0.01 -0.18 -0.12 -0.13 0.16 0.24 0.15 -0.28 19 1 -0.27 0.06 0.35 -0.07 -0.09 0.09 -0.03 0.15 0.10 20 6 -0.07 -0.23 0.07 0.14 -0.35 -0.12 0.26 -0.19 -0.23 21 1 -0.23 0.19 0.20 -0.02 -0.04 -0.06 -0.06 0.32 0.00 22 6 0.14 -0.01 -0.18 -0.12 0.13 0.16 -0.24 0.15 0.28 23 1 -0.27 -0.06 0.35 -0.07 0.09 0.09 0.03 0.15 -0.10 52 53 54 A A A Frequencies -- 2651.0654 2657.1182 2673.2279 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4669 4.5562 4.5880 IR Inten -- 0.1868 25.9144 76.3061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.06 0.00 0.74 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.64 0.00 0.17 -0.05 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.06 0.00 -0.01 0.00 0.00 0.00 0.06 0.00 0.02 11 6 0.05 0.00 0.01 0.00 0.00 0.00 0.06 0.00 0.02 12 1 0.43 0.18 -0.16 -0.02 -0.01 0.01 -0.43 -0.18 0.16 13 1 0.31 -0.18 0.36 -0.01 0.00 -0.01 -0.30 0.18 -0.36 14 1 -0.43 0.18 0.16 -0.02 0.01 0.01 -0.43 0.18 0.16 15 1 -0.31 -0.17 -0.36 -0.01 0.00 -0.01 -0.31 -0.18 -0.36 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 55 56 57 A A A Frequencies -- 2697.2165 2732.6573 2733.9275 Red. masses -- 1.0403 1.0531 1.0458 Frc consts -- 4.4590 4.6335 4.6053 IR Inten -- 30.3743 9.0740 43.0920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 5 1 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 6 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.70 0.00 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.01 -0.02 0.03 11 6 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.04 12 1 -0.01 0.00 0.00 0.47 0.17 -0.14 0.43 0.16 -0.13 13 1 -0.02 0.01 -0.02 -0.33 0.16 -0.35 -0.31 0.15 -0.32 14 1 -0.01 0.00 0.00 -0.43 0.16 0.13 0.47 -0.17 -0.14 15 1 -0.02 -0.01 -0.02 0.30 0.15 0.32 -0.33 -0.16 -0.35 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 19 1 0.00 0.00 0.00 -0.02 -0.13 -0.01 -0.02 -0.11 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 23 1 0.00 0.00 0.00 0.02 -0.13 0.01 -0.02 0.13 -0.01 58 59 60 A A A Frequencies -- 2737.3021 2741.4295 2747.4686 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7244 4.7444 4.7792 IR Inten -- 32.1691 38.7680 176.4796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.04 0.03 3 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.04 -0.03 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.06 -0.16 -0.17 -0.05 0.13 0.13 0.17 -0.43 -0.45 6 1 -0.07 -0.16 0.17 -0.05 -0.12 0.13 -0.18 -0.45 0.47 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.09 0.03 -0.03 -0.09 -0.03 0.03 -0.02 -0.01 0.01 13 1 -0.05 0.03 -0.06 0.05 -0.02 0.05 0.01 0.00 0.01 14 1 -0.10 0.04 0.03 -0.09 0.03 0.03 0.02 -0.01 -0.01 15 1 0.06 0.03 0.06 0.05 0.02 0.05 -0.01 -0.01 -0.01 16 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.08 -0.07 -0.09 -0.07 0.07 0.09 -0.03 0.03 0.04 18 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 0.02 0.00 19 1 0.10 0.61 0.05 -0.11 -0.65 -0.06 -0.04 -0.23 -0.02 20 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 -0.08 -0.07 0.10 -0.07 -0.06 0.08 0.04 0.03 -0.05 22 6 0.01 -0.05 0.00 0.01 -0.05 0.00 -0.01 0.02 0.00 23 1 -0.10 0.63 -0.06 -0.10 0.64 -0.06 0.04 -0.24 0.02 61 62 63 A A A Frequencies -- 2752.5839 2759.1133 2770.1390 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8237 4.7988 4.8727 IR Inten -- 80.5864 75.0899 144.4884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 3 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 4 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.18 0.45 0.48 0.00 0.01 0.01 0.04 -0.09 -0.10 6 1 -0.17 -0.43 0.46 0.00 0.01 -0.01 0.04 0.09 -0.10 7 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 0.01 13 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.02 14 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 15 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.02 16 6 -0.01 0.00 0.01 0.03 -0.03 -0.03 -0.03 0.02 0.04 17 1 0.10 -0.09 -0.12 -0.38 0.35 0.46 0.37 -0.34 -0.44 18 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 1 0.02 0.15 0.01 0.03 0.15 0.01 -0.03 -0.16 -0.01 20 6 -0.01 0.00 0.01 -0.03 -0.03 0.03 -0.03 -0.02 0.04 21 1 0.10 0.09 -0.12 0.38 0.34 -0.46 0.37 0.34 -0.45 22 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 23 1 0.02 -0.15 0.01 -0.03 0.15 -0.01 -0.03 0.16 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.934371644.138001763.97179 X 0.99984 0.00000 -0.01797 Y 0.00000 1.00000 -0.00007 Z 0.01797 0.00007 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09118 0.05268 0.04910 Rotational constants (GHZ): 1.89986 1.09768 1.02311 1 imaginary frequencies ignored. Zero-point vibrational energy 469164.5 (Joules/Mol) 112.13301 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.50 160.82 239.47 298.76 308.32 (Kelvin) 326.16 371.83 514.74 651.02 745.07 803.03 822.71 1001.84 1108.61 1110.76 1140.10 1193.38 1235.77 1238.30 1342.80 1360.87 1378.16 1407.37 1419.92 1440.12 1450.60 1481.61 1503.71 1515.00 1537.57 1563.01 1595.35 1643.90 1645.34 1681.39 1688.53 1711.69 1715.32 1728.47 1829.78 1844.51 1848.42 1852.62 1872.73 1877.64 1937.63 1992.53 2077.32 2229.35 2299.78 3814.29 3823.00 3846.17 3880.69 3931.68 3933.51 3938.36 3944.30 3952.99 3960.35 3969.74 3985.61 Zero-point correction= 0.178695 (Hartree/Particle) Thermal correction to Energy= 0.188134 Thermal correction to Enthalpy= 0.189078 Thermal correction to Gibbs Free Energy= 0.144332 Sum of electronic and zero-point Energies= 0.173262 Sum of electronic and thermal Energies= 0.182701 Sum of electronic and thermal Enthalpies= 0.183645 Sum of electronic and thermal Free Energies= 0.138899 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.565 94.177 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.401 Vibrational 116.278 31.603 23.808 Vibration 1 0.602 1.956 3.645 Vibration 2 0.607 1.940 3.238 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.064 Vibration 5 0.644 1.819 2.007 Vibration 6 0.650 1.800 1.905 Vibration 7 0.667 1.749 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.528 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.409385D-66 -66.387868 -152.863716 Total V=0 0.639888D+16 15.806104 36.394899 Vib (Bot) 0.934640D-80 -80.029356 -184.274402 Vib (Bot) 1 0.226648D+01 0.355352 0.818228 Vib (Bot) 2 0.183166D+01 0.262845 0.605223 Vib (Bot) 3 0.121218D+01 0.083568 0.192423 Vib (Bot) 4 0.957396D+00 -0.018908 -0.043538 Vib (Bot) 5 0.925241D+00 -0.033745 -0.077701 Vib (Bot) 6 0.870087D+00 -0.060437 -0.139162 Vib (Bot) 7 0.752154D+00 -0.123693 -0.284814 Vib (Bot) 8 0.513085D+00 -0.289811 -0.667314 Vib (Bot) 9 0.378230D+00 -0.422244 -0.972254 Vib (Bot) 10 0.312313D+00 -0.505409 -1.163748 Vib (Bot) 11 0.278975D+00 -0.554434 -1.276632 Vib (Bot) 12 0.268669D+00 -0.570782 -1.314274 Vib (V=0) 0.146089D+03 2.164616 4.984213 Vib (V=0) 1 0.282098D+01 0.450400 1.037083 Vib (V=0) 2 0.239868D+01 0.379972 0.874918 Vib (V=0) 3 0.181125D+01 0.257979 0.594020 Vib (V=0) 4 0.158010D+01 0.198683 0.457486 Vib (V=0) 5 0.155170D+01 0.190808 0.439351 Vib (V=0) 6 0.150352D+01 0.177109 0.407809 Vib (V=0) 7 0.140318D+01 0.147114 0.338742 Vib (V=0) 8 0.121642D+01 0.085083 0.195911 Vib (V=0) 9 0.112694D+01 0.051902 0.119509 Vib (V=0) 10 0.108952D+01 0.037237 0.085742 Vib (V=0) 11 0.107256D+01 0.030422 0.070050 Vib (V=0) 12 0.106761D+01 0.028413 0.065424 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594167D+06 5.773908 13.294915 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005592 0.000010093 -0.000015634 2 6 0.000009839 -0.000013673 0.000001522 3 6 -0.000044380 0.000045391 -0.000028528 4 1 -0.000001393 -0.000006852 0.000019601 5 1 0.000005719 -0.000000185 0.000008375 6 1 0.000011744 -0.000000934 0.000014996 7 1 0.000002089 0.000000455 -0.000003403 8 8 0.000018517 -0.000017990 0.000003043 9 8 0.000011403 0.000010542 0.000029907 10 6 -0.000010721 0.000025808 -0.000011491 11 6 -0.000000729 -0.000032633 0.000001450 12 1 0.000013092 -0.000008816 -0.000019527 13 1 -0.000000162 0.000002171 -0.000002928 14 1 -0.000012974 0.000015356 -0.000018754 15 1 -0.000003099 -0.000001544 0.000001480 16 6 0.000036576 0.000001417 -0.000016357 17 1 -0.000002301 0.000000459 -0.000005391 18 6 -0.000049529 -0.000017804 0.000034518 19 1 0.000005020 0.000001049 0.000000316 20 6 0.000017737 0.000013130 -0.000010788 21 1 -0.000002224 -0.000000182 -0.000006929 22 6 0.000007001 -0.000012760 0.000030187 23 1 -0.000016818 -0.000012499 -0.000005665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049529 RMS 0.000016815 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038539 RMS 0.000006469 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 --- -0.17528 0.00094 0.00115 0.00132 0.00226 Eigenvalues --- 0.00343 0.01098 0.01134 0.01197 0.01267 Eigenvalues --- 0.01475 0.01721 0.01847 0.02002 0.02272 Eigenvalues --- 0.02383 0.02639 0.02656 0.02864 0.03154 Eigenvalues --- 0.03222 0.03394 0.03841 0.03984 0.04241 Eigenvalues --- 0.04347 0.04565 0.04799 0.05038 0.06130 Eigenvalues --- 0.06616 0.07225 0.08084 0.09779 0.10215 Eigenvalues --- 0.10497 0.10722 0.11747 0.12733 0.14514 Eigenvalues --- 0.16654 0.17808 0.20216 0.21569 0.22833 Eigenvalues --- 0.23422 0.24479 0.25393 0.26040 0.26344 Eigenvalues --- 0.26421 0.27116 0.27860 0.28081 0.28354 Eigenvalues --- 0.28499 0.31117 0.35909 0.36309 0.43297 Eigenvalues --- 0.49608 0.50986 0.61605 Eigenvectors required to have negative eigenvalues: R8 R13 R5 R24 R27 1 0.56294 0.21243 -0.21180 0.20068 -0.19408 R23 D20 D92 D90 D21 1 -0.15875 0.15091 0.14971 0.14816 -0.13559 Angle between quadratic step and forces= 74.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046571 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07403 0.00001 0.00000 0.00007 0.00007 2.07410 R2 2.07526 0.00000 0.00000 0.00002 0.00002 2.07528 R3 2.74455 0.00000 0.00000 0.00004 0.00004 2.74458 R4 2.74468 -0.00001 0.00000 -0.00009 -0.00009 2.74458 R5 2.64719 0.00003 0.00000 0.00005 0.00005 2.64724 R6 2.02843 0.00000 0.00000 0.00005 0.00005 2.02848 R7 2.66880 0.00000 0.00000 0.00022 0.00022 2.66901 R8 4.05472 0.00000 0.00000 -0.00223 -0.00223 4.05249 R9 2.02861 -0.00001 0.00000 -0.00013 -0.00013 2.02848 R10 2.66923 -0.00002 0.00000 -0.00022 -0.00022 2.66901 R11 4.28953 0.00000 0.00000 0.00241 0.00241 4.29193 R12 4.29391 -0.00001 0.00000 -0.00199 -0.00199 4.29193 R13 4.53362 0.00000 0.00000 -0.00256 -0.00256 4.53106 R14 4.53326 -0.00001 0.00000 -0.00220 -0.00220 4.53106 R15 2.91211 -0.00002 0.00000 -0.00011 -0.00011 2.91200 R16 2.09497 -0.00001 0.00000 -0.00004 -0.00004 2.09494 R17 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R18 2.84860 -0.00001 0.00000 0.00003 0.00003 2.84863 R19 2.09485 0.00001 0.00000 0.00009 0.00009 2.09494 R20 2.09786 0.00000 0.00000 -0.00002 -0.00002 2.09784 R21 2.84872 -0.00001 0.00000 -0.00009 -0.00009 2.84863 R22 2.05104 0.00000 0.00000 -0.00003 -0.00003 2.05101 R23 2.62777 0.00004 0.00000 0.00021 0.00021 2.62797 R24 2.65758 0.00000 0.00000 0.00000 0.00000 2.65757 R25 2.05897 0.00000 0.00000 0.00003 0.00003 2.05901 R26 2.05098 0.00000 0.00000 0.00002 0.00002 2.05101 R27 2.62805 0.00001 0.00000 -0.00008 -0.00008 2.62797 R28 2.05906 -0.00001 0.00000 -0.00006 -0.00006 2.05901 A1 2.02286 0.00000 0.00000 -0.00002 -0.00002 2.02283 A2 1.89783 0.00000 0.00000 0.00005 0.00005 1.89787 A3 1.89790 -0.00001 0.00000 -0.00002 -0.00002 1.89787 A4 1.88861 0.00000 0.00000 -0.00006 -0.00006 1.88855 A5 1.88850 0.00000 0.00000 0.00005 0.00005 1.88855 A6 1.86177 0.00000 0.00000 0.00002 0.00002 1.86179 A7 2.30145 0.00000 0.00000 -0.00027 -0.00027 2.30118 A8 1.90615 0.00000 0.00000 -0.00016 -0.00016 1.90598 A9 1.88036 0.00001 0.00000 0.00053 0.00053 1.88089 A10 1.94105 0.00000 0.00000 -0.00009 -0.00009 1.94096 A11 1.53238 -0.00001 0.00000 0.00051 0.00051 1.53290 A12 1.79144 0.00000 0.00000 -0.00019 -0.00019 1.79125 A13 2.30072 0.00001 0.00000 0.00046 0.00046 2.30118 A14 1.90585 -0.00001 0.00000 0.00014 0.00014 1.90598 A15 1.94067 0.00000 0.00000 0.00029 0.00029 1.94096 A16 1.81310 0.00000 0.00000 -0.00098 -0.00098 1.81213 A17 1.81282 0.00000 0.00000 -0.00069 -0.00069 1.81213 A18 1.07239 0.00000 0.00000 0.00007 0.00007 1.07246 A19 1.87450 0.00001 0.00000 0.00002 0.00002 1.87452 A20 1.52746 0.00000 0.00000 -0.00033 -0.00033 1.52713 A21 1.58188 0.00000 0.00000 0.00029 0.00029 1.58217 A22 1.87447 0.00000 0.00000 0.00005 0.00005 1.87452 A23 1.52607 0.00001 0.00000 0.00106 0.00106 1.52713 A24 1.58175 0.00000 0.00000 0.00042 0.00042 1.58217 A25 1.93001 0.00000 0.00000 0.00014 0.00014 1.93016 A26 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A27 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A28 1.84589 0.00000 0.00000 0.00006 0.00006 1.84595 A29 1.91839 0.00000 0.00000 -0.00019 -0.00019 1.91820 A30 1.88377 0.00000 0.00000 -0.00001 -0.00001 1.88375 A31 1.93001 0.00000 0.00000 0.00014 0.00014 1.93016 A32 1.91224 0.00000 0.00000 0.00004 0.00004 1.91228 A33 1.96888 0.00000 0.00000 -0.00002 -0.00002 1.96886 A34 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84595 A35 1.91849 0.00000 0.00000 -0.00030 -0.00029 1.91820 A36 1.88361 0.00000 0.00000 0.00014 0.00014 1.88375 A37 0.92334 0.00000 0.00000 0.00002 0.00002 0.92336 A38 2.14732 0.00000 0.00000 -0.00072 -0.00072 2.14660 A39 1.87811 0.00000 0.00000 -0.00020 -0.00020 1.87791 A40 0.92280 0.00000 0.00000 0.00056 0.00056 0.92336 A41 2.14547 0.00000 0.00000 0.00113 0.00113 2.14660 A42 1.87692 0.00000 0.00000 0.00099 0.00099 1.87791 A43 2.11452 0.00001 0.00000 0.00002 0.00002 2.11454 A44 2.09692 0.00000 0.00000 0.00006 0.00006 2.09698 A45 2.05860 -0.00001 0.00000 -0.00011 -0.00011 2.05849 A46 1.69692 0.00000 0.00000 0.00019 0.00019 1.69711 A47 1.66844 0.00000 0.00000 0.00058 0.00058 1.66902 A48 1.71084 0.00000 0.00000 0.00006 0.00006 1.71090 A49 2.09780 0.00000 0.00000 -0.00015 -0.00015 2.09765 A50 2.00372 0.00000 0.00000 -0.00004 -0.00004 2.00368 A51 2.10652 -0.00001 0.00000 -0.00016 -0.00016 2.10636 A52 2.09701 0.00000 0.00000 -0.00002 -0.00002 2.09698 A53 2.05849 -0.00001 0.00000 0.00001 0.00001 2.05849 A54 2.11453 0.00001 0.00000 0.00001 0.00001 2.11454 A55 2.09729 0.00002 0.00000 0.00036 0.00036 2.09765 A56 2.00366 -0.00001 0.00000 0.00002 0.00002 2.00368 A57 2.10629 -0.00001 0.00000 0.00007 0.00007 2.10636 D1 2.58796 0.00000 0.00000 -0.00043 -0.00043 2.58753 D2 -2.58692 0.00000 0.00000 -0.00061 -0.00061 -2.58753 D3 -1.56401 0.00000 0.00000 -0.00049 -0.00049 -1.56449 D4 -0.45570 0.00000 0.00000 -0.00067 -0.00067 -0.45637 D5 0.45682 0.00000 0.00000 -0.00045 -0.00045 0.45637 D6 1.56513 0.00000 0.00000 -0.00063 -0.00063 1.56449 D7 1.98587 0.00000 0.00000 0.00093 0.00093 1.98680 D8 0.41704 0.00000 0.00000 0.00073 0.00073 0.41777 D9 -2.08655 0.00000 0.00000 0.00089 0.00089 -2.08566 D10 2.62781 0.00000 0.00000 0.00069 0.00069 2.62850 D11 -0.05814 0.00000 0.00000 0.00092 0.00092 -0.05722 D12 -1.62697 0.00001 0.00000 0.00072 0.00072 -1.62625 D13 -1.98589 -0.00001 0.00000 -0.00091 -0.00091 -1.98680 D14 -0.41763 0.00000 0.00000 -0.00014 -0.00014 -0.41777 D15 2.08655 0.00000 0.00000 -0.00089 -0.00089 2.08566 D16 -2.62837 0.00000 0.00000 -0.00013 -0.00013 -2.62850 D17 0.05808 0.00000 0.00000 -0.00086 -0.00086 0.05722 D18 1.62634 0.00000 0.00000 -0.00009 -0.00009 1.62625 D19 0.00284 -0.00001 0.00000 -0.00284 -0.00284 0.00000 D20 2.54416 0.00000 0.00000 -0.00098 -0.00098 2.54318 D21 -2.54143 -0.00001 0.00000 -0.00174 -0.00174 -2.54317 D22 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D23 1.80825 -0.00001 0.00000 -0.00171 -0.00171 1.80654 D24 -1.93361 0.00000 0.00000 0.00014 0.00014 -1.93347 D25 -0.03664 0.00000 0.00000 0.00047 0.00047 -0.03617 D26 -1.56400 -0.00001 0.00000 -0.00077 -0.00077 -1.56477 D27 -2.71224 0.00000 0.00000 0.00139 0.00139 -2.71085 D28 2.04359 -0.00001 0.00000 0.00014 0.00014 2.04373 D29 1.95529 0.00001 0.00000 0.00092 0.00092 1.95621 D30 0.42794 0.00000 0.00000 -0.00032 -0.00032 0.42761 D31 1.10245 0.00000 0.00000 0.00045 0.00045 1.10290 D32 -1.01734 -0.00001 0.00000 0.00045 0.00045 -1.01688 D33 3.13435 0.00000 0.00000 0.00047 0.00047 3.13482 D34 -2.84999 0.00000 0.00000 0.00050 0.00050 -2.84949 D35 1.31341 -0.00001 0.00000 0.00050 0.00050 1.31391 D36 -0.81809 0.00000 0.00000 0.00052 0.00052 -0.81757 D37 -0.90825 0.00000 0.00000 0.00051 0.00051 -0.90774 D38 -3.02803 -0.00001 0.00000 0.00051 0.00051 -3.02752 D39 1.12365 0.00000 0.00000 0.00053 0.00053 1.12418 D40 0.03682 0.00000 0.00000 -0.00065 -0.00065 0.03617 D41 1.56567 -0.00001 0.00000 -0.00090 -0.00090 1.56477 D42 2.70998 0.00001 0.00000 0.00087 0.00087 2.71085 D43 -2.04435 0.00000 0.00000 0.00062 0.00062 -2.04373 D44 -0.32264 0.00000 0.00000 0.00016 0.00016 -0.32248 D45 1.20882 0.00000 0.00000 0.00046 0.00045 1.20927 D46 -2.04053 0.00000 0.00000 0.00044 0.00044 -2.04009 D47 -0.50906 0.00000 0.00000 0.00074 0.00074 -0.50833 D48 0.32198 0.00000 0.00000 0.00050 0.00050 0.32248 D49 -1.20887 -0.00001 0.00000 -0.00040 -0.00040 -1.20927 D50 2.04034 0.00000 0.00000 -0.00026 -0.00026 2.04008 D51 0.50949 -0.00001 0.00000 -0.00116 -0.00116 0.50833 D52 -0.23453 0.00000 0.00000 -0.00041 -0.00041 -0.23494 D53 1.83206 0.00000 0.00000 0.00030 0.00030 1.83236 D54 -2.10884 -0.00001 0.00000 -0.00042 -0.00042 -2.10926 D55 -0.04225 -0.00001 0.00000 0.00029 0.00029 -0.04197 D56 0.23499 0.00000 0.00000 -0.00005 -0.00005 0.23494 D57 -1.83307 0.00000 0.00000 0.00072 0.00072 -1.83235 D58 2.10928 0.00000 0.00000 -0.00003 -0.00003 2.10926 D59 0.04122 0.00000 0.00000 0.00075 0.00075 0.04197 D60 0.00141 0.00000 0.00000 -0.00141 -0.00141 0.00000 D61 2.02942 0.00000 0.00000 -0.00132 -0.00132 2.02810 D62 -2.15505 0.00000 0.00000 -0.00112 -0.00112 -2.15617 D63 -2.02653 0.00000 0.00000 -0.00157 -0.00157 -2.02810 D64 0.00147 0.00000 0.00000 -0.00147 -0.00147 0.00000 D65 2.10019 0.00000 0.00000 -0.00128 -0.00128 2.09891 D66 2.15772 0.00000 0.00000 -0.00155 -0.00155 2.15617 D67 -2.09746 0.00000 0.00000 -0.00146 -0.00146 -2.09891 D68 0.00126 0.00000 0.00000 -0.00126 -0.00126 0.00000 D69 0.46358 0.00000 0.00000 -0.00023 -0.00023 0.46335 D70 1.45386 0.00000 0.00000 -0.00029 -0.00029 1.45357 D71 2.53239 0.00000 0.00000 -0.00012 -0.00012 2.53227 D72 -2.76052 0.00000 0.00000 -0.00017 -0.00017 -2.76069 D73 -1.72159 0.00000 0.00000 -0.00020 -0.00019 -1.72178 D74 -0.73132 -0.00001 0.00000 -0.00025 -0.00025 -0.73157 D75 -1.17355 0.00000 0.00000 0.00023 0.00023 -1.17332 D76 0.58584 0.00000 0.00000 0.00099 0.00099 0.58683 D77 -2.95961 0.00000 0.00000 0.00007 0.00007 -2.95954 D78 0.98918 0.00001 0.00000 0.00028 0.00028 0.98945 D79 2.74857 0.00000 0.00000 0.00104 0.00104 2.74961 D80 -0.79688 0.00000 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 11:56:26 2017.