Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11224. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 06-Mar-2017 ****************************************** %chk=H:\transition part 2\reactants TS B3LPY.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02357 0.70313 -0.70248 C 2.02359 -0.70319 -0.70241 C 1.09425 -1.35483 0.10111 C 0.70292 -0.77044 1.43441 C 0.70306 0.77052 1.43441 C 1.09421 1.35482 0.10101 H 2.61824 1.24822 -1.42858 H 2.61832 -1.24832 -1.42844 H 0.93492 -2.42869 0.00825 H -0.28865 -1.16019 1.74081 H -0.28836 1.16047 1.74102 H 0.93486 2.42867 0.00811 H 1.42165 1.14225 2.19456 H 1.42126 -1.14233 2.19472 C -2.36154 0.00003 0.35881 H -3.40334 0.00005 0.0114 H -2.21913 0.00001 1.44711 C -0.62817 -0.70046 -0.99616 H -0.36783 -1.41665 -1.75216 C -0.62813 0.70041 -0.99618 H -0.36769 1.41654 -1.7522 O -1.69727 1.16504 -0.19875 O -1.69732 -1.16502 -0.19872 Add virtual bond connecting atoms H17 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H17 and H11 Dist= 4.29D+00. Add virtual bond connecting atoms C18 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C20 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,18) 2.1445 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1086 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1101 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,20) 2.1444 calculate D2E/DX2 analytically ! ! R17 R(10,17) 2.2714 calculate D2E/DX2 analytically ! ! R18 R(11,17) 2.2718 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0976 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0734 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.4009 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9428 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1489 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1539 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9436 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1481 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1539 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1904 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6844 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 95.6311 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.8025 calculate D2E/DX2 analytically ! ! A11 A(4,3,18) 97.2249 calculate D2E/DX2 analytically ! ! A12 A(9,3,18) 98.0293 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8083 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.8988 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.9346 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.5879 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.5685 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.7656 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8074 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.5896 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.5677 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.8982 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.9343 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.7666 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1875 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.6846 calculate D2E/DX2 analytically ! ! A27 A(1,6,20) 95.6308 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.8025 calculate D2E/DX2 analytically ! ! A29 A(5,6,20) 97.2319 calculate D2E/DX2 analytically ! ! A30 A(12,6,20) 98.0291 calculate D2E/DX2 analytically ! ! A31 A(4,10,17) 123.0167 calculate D2E/DX2 analytically ! ! A32 A(5,11,17) 122.9978 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 115.8977 calculate D2E/DX2 analytically ! ! A34 A(16,15,22) 108.205 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 108.2054 calculate D2E/DX2 analytically ! ! A36 A(17,15,22) 108.7428 calculate D2E/DX2 analytically ! ! A37 A(17,15,23) 108.7404 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6733 calculate D2E/DX2 analytically ! ! A39 A(10,17,11) 61.4352 calculate D2E/DX2 analytically ! ! A40 A(10,17,15) 103.7982 calculate D2E/DX2 analytically ! ! A41 A(11,17,15) 103.8011 calculate D2E/DX2 analytically ! ! A42 A(3,18,19) 87.821 calculate D2E/DX2 analytically ! ! A43 A(3,18,20) 107.7654 calculate D2E/DX2 analytically ! ! A44 A(3,18,23) 102.6351 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 131.85 calculate D2E/DX2 analytically ! ! A46 A(19,18,23) 111.2099 calculate D2E/DX2 analytically ! ! A47 A(20,18,23) 109.2049 calculate D2E/DX2 analytically ! ! A48 A(6,20,18) 107.7693 calculate D2E/DX2 analytically ! ! A49 A(6,20,21) 87.8162 calculate D2E/DX2 analytically ! ! A50 A(6,20,22) 102.6336 calculate D2E/DX2 analytically ! ! A51 A(18,20,21) 131.8488 calculate D2E/DX2 analytically ! ! A52 A(18,20,22) 109.2046 calculate D2E/DX2 analytically ! ! A53 A(21,20,22) 111.2127 calculate D2E/DX2 analytically ! ! A54 A(15,22,20) 107.4026 calculate D2E/DX2 analytically ! ! A55 A(15,23,18) 107.4029 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0022 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.1687 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.1644 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0021 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.2917 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.2709 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,20) -66.4615 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -154.6455 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.7919 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,20) 103.6013 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.2885 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.267 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,18) 66.4573 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 154.6489 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.7956 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,18) -103.6053 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.6086 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.5204 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -87.5903 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.5767 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.665 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 69.2244 calculate D2E/DX2 analytically ! ! D23 D(18,3,4,5) -67.2382 calculate D2E/DX2 analytically ! ! D24 D(18,3,4,10) 56.6735 calculate D2E/DX2 analytically ! ! D25 D(18,3,4,14) 171.5629 calculate D2E/DX2 analytically ! ! D26 D(2,3,18,19) 75.2828 calculate D2E/DX2 analytically ! ! D27 D(2,3,18,20) -58.2609 calculate D2E/DX2 analytically ! ! D28 D(2,3,18,23) -173.4632 calculate D2E/DX2 analytically ! ! D29 D(4,3,18,19) -163.2602 calculate D2E/DX2 analytically ! ! D30 D(4,3,18,20) 63.196 calculate D2E/DX2 analytically ! ! D31 D(4,3,18,23) -52.0062 calculate D2E/DX2 analytically ! ! D32 D(9,3,18,19) -46.8422 calculate D2E/DX2 analytically ! ! D33 D(9,3,18,20) 179.6141 calculate D2E/DX2 analytically ! ! D34 D(9,3,18,23) 64.4118 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0124 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 123.5432 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.252 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.5186 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0122 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.217 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.2782 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.191 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0139 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,17) -98.6685 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,17) 26.5263 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,17) 145.0694 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -33.6272 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 169.5647 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,20) 67.2228 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -157.54 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 45.6518 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,20) -56.69 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 87.5699 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -69.2382 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,20) -171.58 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,17) -26.5351 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,17) 98.6593 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,17) -145.0787 calculate D2E/DX2 analytically ! ! D59 D(1,6,20,18) 58.2618 calculate D2E/DX2 analytically ! ! D60 D(1,6,20,21) -75.2796 calculate D2E/DX2 analytically ! ! D61 D(1,6,20,22) 173.4646 calculate D2E/DX2 analytically ! ! D62 D(5,6,20,18) -63.1934 calculate D2E/DX2 analytically ! ! D63 D(5,6,20,21) 163.2652 calculate D2E/DX2 analytically ! ! D64 D(5,6,20,22) 52.0094 calculate D2E/DX2 analytically ! ! D65 D(12,6,20,18) -179.6131 calculate D2E/DX2 analytically ! ! D66 D(12,6,20,21) 46.8455 calculate D2E/DX2 analytically ! ! D67 D(12,6,20,22) -64.4103 calculate D2E/DX2 analytically ! ! D68 D(4,10,17,11) -29.1024 calculate D2E/DX2 analytically ! ! D69 D(4,10,17,15) 69.2917 calculate D2E/DX2 analytically ! ! D70 D(5,11,17,10) 29.1047 calculate D2E/DX2 analytically ! ! D71 D(5,11,17,15) -69.2844 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,10) 148.2671 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,11) -148.2632 calculate D2E/DX2 analytically ! ! D74 D(22,15,17,10) -89.6268 calculate D2E/DX2 analytically ! ! D75 D(22,15,17,11) -26.1571 calculate D2E/DX2 analytically ! ! D76 D(23,15,17,10) 26.1624 calculate D2E/DX2 analytically ! ! D77 D(23,15,17,11) 89.6321 calculate D2E/DX2 analytically ! ! D78 D(16,15,22,20) -119.4778 calculate D2E/DX2 analytically ! ! D79 D(17,15,22,20) 113.8583 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,20) -3.2575 calculate D2E/DX2 analytically ! ! D81 D(16,15,23,18) 119.4773 calculate D2E/DX2 analytically ! ! D82 D(17,15,23,18) -113.8601 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,18) 3.2572 calculate D2E/DX2 analytically ! ! D84 D(3,18,20,6) -0.0004 calculate D2E/DX2 analytically ! ! D85 D(3,18,20,21) 103.4917 calculate D2E/DX2 analytically ! ! D86 D(3,18,20,22) -110.7838 calculate D2E/DX2 analytically ! ! D87 D(19,18,20,6) -103.4962 calculate D2E/DX2 analytically ! ! D88 D(19,18,20,21) -0.0041 calculate D2E/DX2 analytically ! ! D89 D(19,18,20,22) 145.7204 calculate D2E/DX2 analytically ! ! D90 D(23,18,20,6) 110.783 calculate D2E/DX2 analytically ! ! D91 D(23,18,20,21) -145.7249 calculate D2E/DX2 analytically ! ! D92 D(23,18,20,22) -0.0004 calculate D2E/DX2 analytically ! ! D93 D(3,18,23,15) 112.0963 calculate D2E/DX2 analytically ! ! D94 D(19,18,23,15) -155.3132 calculate D2E/DX2 analytically ! ! D95 D(20,18,23,15) -2.0586 calculate D2E/DX2 analytically ! ! D96 D(6,20,22,15) -112.0992 calculate D2E/DX2 analytically ! ! D97 D(18,20,22,15) 2.0593 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,15) 155.3154 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023565 0.703130 -0.702484 2 6 0 2.023592 -0.703187 -0.702409 3 6 0 1.094251 -1.354831 0.101105 4 6 0 0.702924 -0.770443 1.434412 5 6 0 0.703062 0.770515 1.434414 6 6 0 1.094209 1.354815 0.101014 7 1 0 2.618241 1.248217 -1.428583 8 1 0 2.618321 -1.248317 -1.428436 9 1 0 0.934919 -2.428688 0.008252 10 1 0 -0.288652 -1.160190 1.740812 11 1 0 -0.288361 1.160466 1.741020 12 1 0 0.934861 2.428670 0.008109 13 1 0 1.421647 1.142252 2.194556 14 1 0 1.421255 -1.142325 2.194723 15 6 0 -2.361544 0.000030 0.358814 16 1 0 -3.403340 0.000052 0.011401 17 1 0 -2.219128 0.000014 1.447111 18 6 0 -0.628170 -0.700464 -0.996161 19 1 0 -0.367834 -1.416647 -1.752159 20 6 0 -0.628131 0.700405 -0.996178 21 1 0 -0.367694 1.416543 -1.752195 22 8 0 -1.697274 1.165039 -0.198750 23 8 0 -1.697323 -1.165022 -0.198722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406317 0.000000 3 C 2.396786 1.390665 0.000000 4 C 2.912359 2.512905 1.507433 0.000000 5 C 2.512887 2.912320 2.539259 1.540958 0.000000 6 C 1.390685 2.396792 2.709646 2.539247 1.507434 7 H 1.085347 2.165390 3.382063 3.992514 3.477479 8 H 2.165384 1.085350 2.161858 3.477500 3.992469 9 H 3.390956 2.160463 1.089577 2.199439 3.510355 10 H 3.845517 3.394798 2.153821 1.108606 2.192031 11 H 3.394830 3.845605 3.305701 2.192046 1.108598 12 H 2.160488 3.390973 3.787999 3.510336 2.199444 13 H 2.991316 3.487175 3.274927 2.180088 1.110121 14 H 3.487447 2.991492 2.129631 1.110121 2.180098 15 C 4.566167 4.566194 3.720831 3.337889 3.338019 16 H 5.518627 5.518665 4.698093 4.413618 4.413742 17 H 4.807866 4.807869 3.824372 3.021945 3.022090 18 C 3.014634 2.667984 2.144510 2.772074 3.137460 19 H 3.363638 2.707382 2.361377 3.423206 4.010579 20 C 2.667912 3.014632 2.897348 3.137335 2.772141 21 H 2.707207 3.363563 3.640401 4.010436 3.423207 22 O 3.783087 4.193898 3.772568 3.489163 2.929929 23 O 4.193897 3.783147 2.814038 2.929847 3.489310 6 7 8 9 10 6 C 0.000000 7 H 2.161875 0.000000 8 H 3.382075 2.496534 0.000000 9 H 3.787991 4.291585 2.508225 0.000000 10 H 3.305524 4.929048 4.301441 2.471432 0.000000 11 H 2.153808 4.301444 4.929147 4.169044 2.320656 12 H 1.089581 2.508251 4.291612 4.857358 4.168832 13 H 2.129628 3.817093 4.502546 4.215263 2.903833 14 H 3.275101 4.502867 3.817261 2.583004 1.769219 15 C 3.720770 5.436085 5.436146 4.109530 2.748256 16 H 4.698017 6.315925 6.316008 4.971849 3.746773 17 H 3.824352 5.764353 5.764375 4.232838 2.271359 18 C 2.897336 3.810975 3.320649 2.537489 2.796005 19 H 3.640442 4.015326 3.008364 2.412559 3.503268 20 C 2.144420 3.320543 3.811012 3.639125 3.326887 21 H 2.361219 3.008133 4.015294 4.425130 4.341301 22 O 2.813939 4.488104 5.095172 4.459390 3.339582 23 O 3.772542 5.095132 4.488198 2.927181 2.397117 11 12 13 14 15 11 H 0.000000 12 H 2.471355 0.000000 13 H 1.769224 2.583096 0.000000 14 H 2.903701 4.215432 2.284577 0.000000 15 C 2.748671 4.109449 4.357425 4.357190 0.000000 16 H 3.747164 4.971739 5.417683 5.417438 1.098196 17 H 2.271760 4.232817 3.888268 3.887962 1.097576 18 C 3.327265 3.639108 4.216400 3.818000 2.308947 19 H 4.341673 4.425158 5.032570 4.342116 3.230799 20 C 2.796311 2.537407 3.818063 4.216336 2.308950 21 H 3.503487 2.412410 4.342099 5.032525 3.230837 22 O 2.397450 2.927061 3.931425 4.558274 1.452370 23 O 3.340010 4.459349 4.558428 3.931237 1.452371 16 17 18 19 20 16 H 0.000000 17 H 1.861081 0.000000 18 C 3.034382 2.998565 0.000000 19 H 3.785694 3.958478 1.073418 0.000000 20 C 3.034385 2.998580 1.400869 2.263000 0.000000 21 H 3.785745 3.958525 2.262997 2.833190 1.073426 22 O 2.076540 2.082900 2.293240 3.293265 1.412389 23 O 2.076546 2.082872 1.412378 2.060103 2.293235 21 22 23 21 H 0.000000 22 O 2.060153 0.000000 23 O 3.293276 2.330061 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 -2.023565 -0.703130 -0.702484 2 6 0 -2.023592 0.703187 -0.702409 3 6 0 -1.094251 1.354831 0.101105 4 6 0 -0.702924 0.770443 1.434412 5 6 0 -0.703062 -0.770515 1.434414 6 6 0 -1.094209 -1.354815 0.101014 7 1 0 -2.618241 -1.248217 -1.428583 8 1 0 -2.618321 1.248317 -1.428436 9 1 0 -0.934919 2.428688 0.008252 10 1 0 0.288652 1.160190 1.740812 11 1 0 0.288361 -1.160466 1.741020 12 1 0 -0.934861 -2.428670 0.008109 13 1 0 -1.421647 -1.142252 2.194556 14 1 0 -1.421255 1.142325 2.194723 15 6 0 2.361544 -0.000030 0.358814 16 1 0 3.403340 -0.000052 0.011401 17 1 0 2.219128 -0.000014 1.447111 18 6 0 0.628170 0.700464 -0.996161 19 1 0 0.367834 1.416647 -1.752159 20 6 0 0.628131 -0.700405 -0.996178 21 1 0 0.367694 -1.416543 -1.752195 22 8 0 1.697274 -1.165039 -0.198750 23 8 0 1.697323 1.165022 -0.198722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001250 1.0977915 1.0231424 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4918949158 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481859935 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 6.33D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17044 -10.29326 -10.24124 -10.24072 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18050 -10.18030 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08808 -0.99939 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44294 -0.43500 -0.40647 -0.39956 Alpha occ. eigenvalues -- -0.38838 -0.38587 -0.37218 -0.35578 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31364 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18389 Alpha virt. eigenvalues -- 0.00074 0.01774 0.08054 0.10704 0.11392 Alpha virt. eigenvalues -- 0.12100 0.12598 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16446 0.16839 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22874 0.23539 0.24294 0.25298 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32788 0.35848 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47593 0.49323 0.51333 0.52270 Alpha virt. eigenvalues -- 0.54234 0.54442 0.55283 0.56182 0.57468 Alpha virt. eigenvalues -- 0.60550 0.61900 0.63679 0.64624 0.67781 Alpha virt. eigenvalues -- 0.68829 0.70862 0.72262 0.74506 0.77134 Alpha virt. eigenvalues -- 0.77857 0.80107 0.80766 0.81614 0.83406 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85700 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89392 0.89601 0.91398 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01485 1.02675 Alpha virt. eigenvalues -- 1.03800 1.09770 1.09871 1.12963 1.18746 Alpha virt. eigenvalues -- 1.18863 1.22328 1.23674 1.28180 1.29233 Alpha virt. eigenvalues -- 1.37843 1.37962 1.42832 1.44443 1.45104 Alpha virt. eigenvalues -- 1.48259 1.50278 1.51874 1.53108 1.62207 Alpha virt. eigenvalues -- 1.64711 1.66560 1.71383 1.73664 1.77205 Alpha virt. eigenvalues -- 1.77558 1.79561 1.85593 1.86284 1.89943 Alpha virt. eigenvalues -- 1.91561 1.93142 1.96923 1.98780 1.99395 Alpha virt. eigenvalues -- 2.00529 2.02756 2.03242 2.05749 2.10421 Alpha virt. eigenvalues -- 2.12861 2.15876 2.16382 2.21800 2.24008 Alpha virt. eigenvalues -- 2.25826 2.27017 2.30441 2.31424 2.32074 Alpha virt. eigenvalues -- 2.38546 2.40985 2.41150 2.44512 2.45767 Alpha virt. eigenvalues -- 2.48407 2.52548 2.54760 2.59563 2.62921 Alpha virt. eigenvalues -- 2.67330 2.69127 2.69855 2.70415 2.73702 Alpha virt. eigenvalues -- 2.75655 2.83401 2.84920 2.85994 2.94540 Alpha virt. eigenvalues -- 3.11853 3.14241 4.01456 4.14540 4.14962 Alpha virt. eigenvalues -- 4.25177 4.27630 4.37383 4.41236 4.46796 Alpha virt. eigenvalues -- 4.51206 4.67799 4.94094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926699 0.551164 -0.044489 -0.030722 -0.021558 0.511368 2 C 0.551164 4.926642 0.511388 -0.021556 -0.030716 -0.044492 3 C -0.044489 0.511388 5.029768 0.375295 -0.035373 -0.023855 4 C -0.030722 -0.021556 0.375295 5.061515 0.339191 -0.035368 5 C -0.021558 -0.030716 -0.035373 0.339191 5.061472 0.375298 6 C 0.511368 -0.044492 -0.023855 -0.035368 0.375298 5.029809 7 H 0.368704 -0.050673 0.006254 -0.000187 0.005455 -0.053714 8 H -0.050676 0.368704 -0.053714 0.005456 -0.000188 0.006255 9 H 0.007152 -0.041431 0.363140 -0.050000 0.005444 0.000206 10 H 0.000944 0.003917 -0.034018 0.352016 -0.030480 0.001751 11 H 0.003918 0.000943 0.001753 -0.030476 0.352027 -0.034015 12 H -0.041430 0.007152 0.000206 0.005444 -0.049998 0.363138 13 H -0.006110 0.002113 0.002049 -0.032922 0.372526 -0.038350 14 H 0.002112 -0.006107 -0.038347 0.372523 -0.032921 0.002050 15 C -0.000147 -0.000147 0.000316 -0.000418 -0.000416 0.000315 16 H 0.000013 0.000013 -0.000132 0.000098 0.000098 -0.000132 17 H -0.000070 -0.000070 0.000907 0.000558 0.000557 0.000907 18 C -0.032996 -0.034442 0.159123 -0.009651 -0.018642 -0.011953 19 H 0.002521 -0.006345 -0.031333 0.001367 0.000292 0.001795 20 C -0.034452 -0.032994 -0.011952 -0.018643 -0.009655 0.159129 21 H -0.006347 0.002521 0.001796 0.000292 0.001368 -0.031344 22 O 0.001072 0.000993 -0.000631 0.001087 -0.007180 -0.021072 23 O 0.000993 0.001072 -0.021067 -0.007189 0.001087 -0.000631 7 8 9 10 11 12 1 C 0.368704 -0.050676 0.007152 0.000944 0.003918 -0.041430 2 C -0.050673 0.368704 -0.041431 0.003917 0.000943 0.007152 3 C 0.006254 -0.053714 0.363140 -0.034018 0.001753 0.000206 4 C -0.000187 0.005456 -0.050000 0.352016 -0.030476 0.005444 5 C 0.005455 -0.000188 0.005444 -0.030480 0.352027 -0.049998 6 C -0.053714 0.006255 0.000206 0.001751 -0.034015 0.363138 7 H 0.622242 -0.007451 -0.000136 0.000016 -0.000192 -0.007465 8 H -0.007451 0.622246 -0.007466 -0.000192 0.000016 -0.000136 9 H -0.000136 -0.007466 0.610289 -0.000700 -0.000175 -0.000004 10 H 0.000016 -0.000192 -0.000700 0.608715 -0.014024 -0.000175 11 H -0.000192 0.000016 -0.000175 -0.014024 0.608702 -0.000702 12 H -0.007465 -0.000136 -0.000004 -0.000175 -0.000702 0.610290 13 H -0.000043 0.000006 -0.000125 0.004663 -0.040774 -0.000811 14 H 0.000006 -0.000043 -0.000813 -0.040775 0.004661 -0.000125 15 C 0.000000 0.000000 -0.000094 -0.000780 -0.000778 -0.000094 16 H 0.000000 0.000000 0.000001 0.000317 0.000316 0.000001 17 H 0.000000 0.000000 0.000011 -0.001636 -0.001634 0.000011 18 C -0.000002 0.001181 -0.014278 -0.012474 0.001399 0.001870 19 H 0.000003 0.000553 -0.001370 0.000688 -0.000069 -0.000049 20 C 0.001182 -0.000002 0.001869 0.001399 -0.012463 -0.014282 21 H 0.000553 0.000003 -0.000049 -0.000069 0.000687 -0.001371 22 O -0.000032 0.000002 -0.000023 -0.000046 0.016366 0.001400 23 O 0.000002 -0.000032 0.001399 0.016378 -0.000046 -0.000023 13 14 15 16 17 18 1 C -0.006110 0.002112 -0.000147 0.000013 -0.000070 -0.032996 2 C 0.002113 -0.006107 -0.000147 0.000013 -0.000070 -0.034442 3 C 0.002049 -0.038347 0.000316 -0.000132 0.000907 0.159123 4 C -0.032922 0.372523 -0.000418 0.000098 0.000558 -0.009651 5 C 0.372526 -0.032921 -0.000416 0.000098 0.000557 -0.018642 6 C -0.038350 0.002050 0.000315 -0.000132 0.000907 -0.011953 7 H -0.000043 0.000006 0.000000 0.000000 0.000000 -0.000002 8 H 0.000006 -0.000043 0.000000 0.000000 0.000000 0.001181 9 H -0.000125 -0.000813 -0.000094 0.000001 0.000011 -0.014278 10 H 0.004663 -0.040775 -0.000780 0.000317 -0.001636 -0.012474 11 H -0.040774 0.004661 -0.000778 0.000316 -0.001634 0.001399 12 H -0.000811 -0.000125 -0.000094 0.000001 0.000011 0.001870 13 H 0.604329 -0.013177 -0.000022 -0.000002 0.000046 0.000377 14 H -0.013177 0.604332 -0.000022 -0.000002 0.000046 0.002675 15 C -0.000022 -0.000022 4.680546 0.364823 0.357241 -0.052123 16 H -0.000002 -0.000002 0.364823 0.610394 -0.062044 0.003053 17 H 0.000046 0.000046 0.357241 -0.062044 0.641433 0.005197 18 C 0.000377 0.002675 -0.052123 0.003053 0.005197 4.956510 19 H 0.000006 -0.000098 0.005571 0.000111 -0.000368 0.382448 20 C 0.002675 0.000377 -0.052121 0.003053 0.005196 0.452965 21 H -0.000098 0.000006 0.005571 0.000111 -0.000368 -0.039907 22 O 0.000097 -0.000035 0.246429 -0.037533 -0.047716 -0.032241 23 O -0.000035 0.000097 0.246424 -0.037531 -0.047721 0.209160 19 20 21 22 23 1 C 0.002521 -0.034452 -0.006347 0.001072 0.000993 2 C -0.006345 -0.032994 0.002521 0.000993 0.001072 3 C -0.031333 -0.011952 0.001796 -0.000631 -0.021067 4 C 0.001367 -0.018643 0.000292 0.001087 -0.007189 5 C 0.000292 -0.009655 0.001368 -0.007180 0.001087 6 C 0.001795 0.159129 -0.031344 -0.021072 -0.000631 7 H 0.000003 0.001182 0.000553 -0.000032 0.000002 8 H 0.000553 -0.000002 0.000003 0.000002 -0.000032 9 H -0.001370 0.001869 -0.000049 -0.000023 0.001399 10 H 0.000688 0.001399 -0.000069 -0.000046 0.016378 11 H -0.000069 -0.012463 0.000687 0.016366 -0.000046 12 H -0.000049 -0.014282 -0.001371 0.001400 -0.000023 13 H 0.000006 0.002675 -0.000098 0.000097 -0.000035 14 H -0.000098 0.000377 0.000006 -0.000035 0.000097 15 C 0.005571 -0.052121 0.005571 0.246429 0.246424 16 H 0.000111 0.003053 0.000111 -0.037533 -0.037531 17 H -0.000368 0.005196 -0.000368 -0.047716 -0.047721 18 C 0.382448 0.452965 -0.039907 -0.032241 0.209160 19 H 0.551249 -0.039908 -0.001042 0.002415 -0.037955 20 C -0.039908 4.956515 0.382447 0.209153 -0.032241 21 H -0.001042 0.382447 0.551252 -0.037950 0.002415 22 O 0.002415 0.209153 -0.037950 8.238490 -0.040234 23 O -0.037955 -0.032241 0.002415 -0.040234 8.238481 Mulliken charges: 1 1 C -0.107661 2 C -0.107650 3 C -0.157082 4 C -0.277711 5 C -0.277688 6 C -0.157096 7 H 0.115478 8 H 0.115478 9 H 0.127151 10 H 0.144566 11 H 0.144559 12 H 0.127153 13 H 0.143582 14 H 0.143577 15 C 0.199926 16 H 0.154976 17 H 0.149515 18 C 0.082750 19 H 0.169516 20 C 0.082752 21 H 0.169523 22 O -0.492811 23 O -0.492803 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007817 2 C 0.007828 3 C -0.029931 4 C 0.010432 5 C 0.010452 6 C -0.029943 15 C 0.504418 18 C 0.252266 20 C 0.252274 22 O -0.492811 23 O -0.492803 APT charges: 1 1 C -0.484299 2 C -0.484288 3 C -0.592971 4 C -0.861159 5 C -0.861192 6 C -0.592958 7 H 0.584567 8 H 0.584577 9 H 0.460224 10 H 0.334835 11 H 0.334886 12 H 0.460219 13 H 0.546145 14 H 0.546148 15 C -0.539947 16 H 0.630535 17 H 0.320103 18 C -0.365220 19 H 0.517962 20 C -0.365177 21 H 0.517936 22 O -0.345480 23 O -0.345445 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100267 2 C 0.100289 3 C -0.132747 4 C 0.019824 5 C 0.019838 6 C -0.132739 15 C 0.410692 18 C 0.152742 20 C 0.152759 22 O -0.345480 23 O -0.345445 Electronic spatial extent (au): = 1390.8613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3109 Y= 0.0000 Z= -0.2103 Tot= 0.3753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8566 YY= -66.1586 ZZ= -61.7298 XY= -0.0001 XZ= 2.6015 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2749 YY= -1.5770 ZZ= 2.8519 XY= -0.0001 XZ= 2.6015 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8853 YYY= 0.0007 ZZZ= -2.9487 XYY= -5.2694 XXY= 0.0000 XXZ= 1.4925 XZZ= 3.9429 YZZ= -0.0002 YYZ= -5.0908 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6469 YYYY= -454.7218 ZZZZ= -407.1152 XXXY= -0.0029 XXXZ= 19.5307 YYYX= -0.0006 YYYZ= -0.0005 ZZZX= -0.3693 ZZZY= 0.0008 XXYY= -253.5597 XXZZ= -216.4347 YYZZ= -137.9473 XXYZ= -0.0011 YYXZ= 3.5053 ZZXY= 0.0006 N-N= 6.604918949158D+02 E-N=-2.486037607712D+03 KE= 4.958094094720D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.532 0.002 175.145 1.192 0.003 128.419 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 0.018747320 -0.018660316 0.000441727 2 6 0.018754341 0.018669631 0.000426771 3 6 -0.019805597 0.001099815 -0.007020854 4 6 -0.000906958 -0.008989437 0.012541248 5 6 -0.000898700 0.008987777 0.012534646 6 6 -0.019788020 -0.001106135 -0.007029494 7 1 -0.000351285 0.000821913 -0.002241552 8 1 -0.000353284 -0.000822206 -0.002241016 9 1 0.004467769 -0.000260037 0.000205175 10 1 0.008495053 0.000239542 -0.003078817 11 1 0.008487208 -0.000245269 -0.003077728 12 1 0.004468239 0.000256796 0.000203849 13 1 -0.004643095 -0.001709632 -0.004545572 14 1 -0.004641297 0.001713248 -0.004545424 15 6 0.021049599 -0.000000955 -0.021542413 16 1 -0.000677494 -0.000000345 0.008315073 17 1 -0.007446093 0.000003361 -0.001857329 18 6 -0.001345875 -0.021217285 0.022355086 19 1 -0.003597887 0.005363131 -0.009569752 20 6 -0.001340715 0.021223629 0.022356107 21 1 -0.003609982 -0.005366527 -0.009566663 22 8 -0.007530983 -0.017449853 -0.001531977 23 8 -0.007532264 0.017449155 -0.001531091 ------------------------------------------------------------------- Cartesian Forces: Max 0.022356107 RMS 0.010073232 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015311919 RMS 0.003643691 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04346 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02367 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03726 Eigenvalues --- 0.04193 0.04291 0.04732 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08438 0.08849 0.09480 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18888 0.23094 0.23915 0.25539 Eigenvalues --- 0.26082 0.27578 0.28273 0.29851 0.30387 Eigenvalues --- 0.31020 0.32081 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36145 0.38803 0.38927 Eigenvalues --- 0.40715 0.40995 0.43345 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 -0.55203 -0.55199 0.18648 -0.18646 -0.13887 D94 R24 D85 D87 D8 1 0.13885 0.13839 0.11776 -0.11774 0.11477 RFO step: Lambda0=4.425827671D-03 Lambda=-1.42192050D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191594 RMS(Int)= 0.00050407 Iteration 2 RMS(Cart)= 0.00052583 RMS(Int)= 0.00021412 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65755 -0.01365 0.00000 -0.00165 -0.00217 2.65538 R2 2.62801 0.01530 0.00000 -0.00361 -0.00386 2.62416 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 2.62798 0.01531 0.00000 -0.00358 -0.00383 2.62415 R5 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R6 2.84864 0.00304 0.00000 0.00834 0.00847 2.85710 R7 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R8 4.05254 0.00080 0.00000 0.17510 0.17527 4.22781 R9 2.91199 0.00339 0.00000 0.02077 0.02070 2.93269 R10 2.09496 -0.00750 0.00000 -0.01620 -0.01605 2.07891 R11 2.09782 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R12 2.84864 0.00305 0.00000 0.00834 0.00847 2.85711 R13 2.09495 -0.00749 0.00000 -0.01619 -0.01604 2.07891 R14 2.09782 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R15 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R16 4.05237 0.00081 0.00000 0.17514 0.17530 4.22767 R17 4.29225 0.00202 0.00000 0.05765 0.05771 4.34996 R18 4.29300 0.00202 0.00000 0.05757 0.05763 4.35064 R19 2.07529 -0.00199 0.00000 0.00038 0.00038 2.07567 R20 2.07412 -0.00233 0.00000 -0.00115 -0.00142 2.07269 R21 2.74458 -0.01321 0.00000 -0.03748 -0.03753 2.70705 R22 2.74458 -0.01321 0.00000 -0.03748 -0.03753 2.70706 R23 2.02847 0.00229 0.00000 0.00379 0.00379 2.03226 R24 2.64726 0.00405 0.00000 -0.01758 -0.01704 2.63022 R25 2.66901 -0.00857 0.00000 -0.02611 -0.02630 2.64270 R26 2.02848 0.00228 0.00000 0.00378 0.00378 2.03226 R27 2.66903 -0.00857 0.00000 -0.02612 -0.02632 2.64271 A1 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A2 2.09699 -0.00005 0.00000 -0.00221 -0.00237 2.09463 A3 2.11454 -0.00009 0.00000 -0.00847 -0.00856 2.10598 A4 2.05850 -0.00022 0.00000 0.00588 0.00565 2.06415 A5 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A6 2.11453 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A7 2.09772 -0.00051 0.00000 0.00061 0.00111 2.09883 A8 2.10634 -0.00134 0.00000 -0.01237 -0.01279 2.09355 A9 1.66908 0.00668 0.00000 0.03128 0.03105 1.70013 A10 2.00368 0.00024 0.00000 0.01005 0.01000 2.01368 A11 1.69689 -0.00308 0.00000 -0.03392 -0.03398 1.66291 A12 1.71093 0.00004 0.00000 0.00503 0.00553 1.71647 A13 1.96888 -0.00116 0.00000 -0.00095 -0.00132 1.96756 A14 1.91810 -0.00015 0.00000 0.00341 0.00380 1.92189 A15 1.88381 0.00038 0.00000 -0.00510 -0.00514 1.87868 A16 1.93012 0.00093 0.00000 0.00725 0.00707 1.93720 A17 1.91233 0.00039 0.00000 -0.00332 -0.00304 1.90929 A18 1.84596 -0.00035 0.00000 -0.00170 -0.00183 1.84413 A19 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96756 A20 1.93015 0.00093 0.00000 0.00724 0.00705 1.93721 A21 1.91232 0.00039 0.00000 -0.00331 -0.00303 1.90928 A22 1.91809 -0.00015 0.00000 0.00342 0.00381 1.92189 A23 1.88381 0.00038 0.00000 -0.00512 -0.00515 1.87866 A24 1.84598 -0.00035 0.00000 -0.00170 -0.00183 1.84415 A25 2.09767 -0.00051 0.00000 0.00062 0.00112 2.09879 A26 2.10634 -0.00134 0.00000 -0.01237 -0.01279 2.09356 A27 1.66907 0.00668 0.00000 0.03129 0.03106 1.70013 A28 2.00368 0.00024 0.00000 0.01005 0.01000 2.01368 A29 1.69702 -0.00308 0.00000 -0.03394 -0.03400 1.66302 A30 1.71093 0.00004 0.00000 0.00502 0.00552 1.71645 A31 2.14705 -0.00067 0.00000 0.00464 0.00478 2.15182 A32 2.14672 -0.00067 0.00000 0.00467 0.00481 2.15153 A33 2.02280 -0.00537 0.00000 -0.05675 -0.05655 1.96625 A34 1.88853 0.00115 0.00000 0.01769 0.01733 1.90586 A35 1.88854 0.00115 0.00000 0.01769 0.01733 1.90587 A36 1.89792 -0.00030 0.00000 0.00780 0.00757 1.90549 A37 1.89788 -0.00031 0.00000 0.00782 0.00758 1.90546 A38 1.86180 0.00452 0.00000 0.01073 0.01080 1.87260 A39 1.07225 -0.00008 0.00000 -0.00570 -0.00589 1.06636 A40 1.81162 -0.00010 0.00000 -0.00094 -0.00096 1.81066 A41 1.81167 -0.00010 0.00000 -0.00094 -0.00095 1.81072 A42 1.53277 0.00304 0.00000 0.00505 0.00438 1.53715 A43 1.88086 -0.00063 0.00000 -0.00868 -0.00862 1.87224 A44 1.79132 0.00537 0.00000 0.01989 0.01974 1.81106 A45 2.30122 -0.00511 0.00000 -0.03763 -0.03742 2.26379 A46 1.94098 0.00391 0.00000 0.03389 0.03379 1.97477 A47 1.90598 -0.00242 0.00000 -0.00154 -0.00170 1.90429 A48 1.88093 -0.00063 0.00000 -0.00869 -0.00864 1.87229 A49 1.53268 0.00304 0.00000 0.00507 0.00441 1.53709 A50 1.79129 0.00537 0.00000 0.01990 0.01975 1.81104 A51 2.30120 -0.00511 0.00000 -0.03763 -0.03742 2.26378 A52 1.90598 -0.00242 0.00000 -0.00154 -0.00169 1.90429 A53 1.94103 0.00390 0.00000 0.03387 0.03377 1.97480 A54 1.87453 0.00012 0.00000 -0.00452 -0.00452 1.87001 A55 1.87453 0.00011 0.00000 -0.00452 -0.00452 1.87001 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D2 2.97000 -0.00234 0.00000 -0.03189 -0.03216 2.93784 D3 -2.96993 0.00233 0.00000 0.03188 0.03215 -2.93778 D4 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D5 0.61596 0.00369 0.00000 -0.00942 -0.00924 0.60671 D6 -2.95433 -0.00061 0.00000 -0.01159 -0.01130 -2.96564 D7 -1.15997 0.00333 0.00000 0.01118 0.01149 -1.14849 D8 -2.69907 0.00134 0.00000 -0.04098 -0.04097 -2.74004 D9 0.01382 -0.00297 0.00000 -0.04315 -0.04303 -0.02920 D10 1.80818 0.00098 0.00000 -0.02038 -0.02024 1.78795 D11 -0.61590 -0.00369 0.00000 0.00942 0.00924 -0.60666 D12 2.95427 0.00061 0.00000 0.01161 0.01132 2.96559 D13 1.15990 -0.00333 0.00000 -0.01117 -0.01147 1.14842 D14 2.69913 -0.00134 0.00000 0.04098 0.04096 2.74009 D15 -0.01389 0.00297 0.00000 0.04317 0.04304 0.02916 D16 -1.80825 -0.00098 0.00000 0.02039 0.02025 -1.78801 D17 0.58658 0.00322 0.00000 -0.01117 -0.01099 0.57559 D18 2.74925 0.00349 0.00000 0.00014 0.00015 2.74940 D19 -1.52874 0.00320 0.00000 -0.00289 -0.00286 -1.53159 D20 -2.95967 -0.00120 0.00000 -0.01836 -0.01822 -2.97789 D21 -0.79700 -0.00094 0.00000 -0.00705 -0.00708 -0.80408 D22 1.20819 -0.00122 0.00000 -0.01008 -0.01008 1.19811 D23 -1.17353 -0.00264 0.00000 -0.02737 -0.02694 -1.20047 D24 0.98914 -0.00238 0.00000 -0.01606 -0.01580 0.97334 D25 2.99434 -0.00267 0.00000 -0.01909 -0.01881 2.97553 D26 1.31393 -0.00196 0.00000 -0.02337 -0.02344 1.29050 D27 -1.01684 0.00248 0.00000 0.01740 0.01715 -0.99969 D28 -3.02750 0.00299 0.00000 0.01345 0.01351 -3.01399 D29 -2.84943 -0.00168 0.00000 -0.02276 -0.02297 -2.87240 D30 1.10298 0.00276 0.00000 0.01802 0.01762 1.12060 D31 -0.90768 0.00326 0.00000 0.01407 0.01398 -0.89370 D32 -0.81755 -0.00211 0.00000 -0.01880 -0.01893 -0.83648 D33 3.13486 0.00233 0.00000 0.02198 0.02167 -3.12666 D34 1.12420 0.00284 0.00000 0.01803 0.01802 1.14222 D35 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00019 D36 2.15624 -0.00034 0.00000 0.00922 0.00937 2.16560 D37 -2.09879 0.00000 0.00000 0.00938 0.00943 -2.08936 D38 -2.15581 0.00034 0.00000 -0.00925 -0.00940 -2.16520 D39 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D40 2.02837 0.00035 0.00000 0.00016 0.00006 2.02843 D41 2.09925 -0.00001 0.00000 -0.00942 -0.00947 2.08978 D42 -2.02792 -0.00035 0.00000 -0.00018 -0.00008 -2.02800 D43 0.00024 0.00000 0.00000 -0.00002 -0.00002 0.00023 D44 -1.72209 0.00041 0.00000 -0.02532 -0.02534 -1.74743 D45 0.46297 -0.00052 0.00000 -0.01897 -0.01923 0.44374 D46 2.53194 0.00023 0.00000 -0.02010 -0.02019 2.51174 D47 -0.58691 -0.00322 0.00000 0.01120 0.01102 -0.57589 D48 2.95946 0.00120 0.00000 0.01837 0.01822 2.97768 D49 1.17326 0.00264 0.00000 0.02740 0.02697 1.20023 D50 -2.74959 -0.00349 0.00000 -0.00011 -0.00012 -2.74971 D51 0.79677 0.00094 0.00000 0.00706 0.00709 0.80386 D52 -0.98943 0.00238 0.00000 0.01609 0.01583 -0.97359 D53 1.52838 -0.00320 0.00000 0.00293 0.00289 1.53127 D54 -1.20843 0.00122 0.00000 0.01010 0.01010 -1.19834 D55 -2.99464 0.00267 0.00000 0.01912 0.01884 -2.97579 D56 -0.46312 0.00052 0.00000 0.01896 0.01921 -0.44391 D57 1.72193 -0.00041 0.00000 0.02533 0.02535 1.74728 D58 -2.53210 -0.00024 0.00000 0.02009 0.02018 -2.51192 D59 1.01686 -0.00248 0.00000 -0.01742 -0.01717 0.99969 D60 -1.31388 0.00195 0.00000 0.02335 0.02341 -1.29047 D61 3.02753 -0.00299 0.00000 -0.01346 -0.01352 3.01401 D62 -1.10293 -0.00276 0.00000 -0.01804 -0.01764 -1.12058 D63 2.84951 0.00168 0.00000 0.02273 0.02294 2.87245 D64 0.90774 -0.00326 0.00000 -0.01408 -0.01399 0.89374 D65 -3.13484 -0.00233 0.00000 -0.02199 -0.02168 3.12667 D66 0.81761 0.00211 0.00000 0.01878 0.01890 0.83651 D67 -1.12417 -0.00284 0.00000 -0.01803 -0.01803 -1.14220 D68 -0.50793 0.00079 0.00000 0.02361 0.02375 -0.48419 D69 1.20937 0.00071 0.00000 0.02206 0.02216 1.23153 D70 0.50797 -0.00079 0.00000 -0.02360 -0.02373 0.48424 D71 -1.20924 -0.00071 0.00000 -0.02204 -0.02214 -1.23138 D72 2.58775 0.00006 0.00000 0.00311 0.00321 2.59095 D73 -2.58768 -0.00006 0.00000 -0.00312 -0.00321 -2.59089 D74 -1.56428 -0.00246 0.00000 -0.00749 -0.00744 -1.57172 D75 -0.45653 -0.00257 0.00000 -0.01371 -0.01386 -0.47039 D76 0.45662 0.00257 0.00000 0.01369 0.01384 0.47046 D77 1.56438 0.00246 0.00000 0.00747 0.00742 1.57180 D78 -2.08528 -0.00575 0.00000 -0.05533 -0.05565 -2.14093 D79 1.98720 0.00038 0.00000 -0.00158 -0.00167 1.98553 D80 -0.05685 -0.00152 0.00000 -0.02047 -0.02050 -0.07736 D81 2.08527 0.00575 0.00000 0.05534 0.05566 2.14093 D82 -1.98723 -0.00038 0.00000 0.00159 0.00168 -1.98555 D83 0.05685 0.00152 0.00000 0.02047 0.02050 0.07735 D84 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D85 1.80627 0.00099 0.00000 -0.02180 -0.02149 1.78478 D86 -1.93354 -0.00477 0.00000 -0.01806 -0.01781 -1.95135 D87 -1.80635 -0.00099 0.00000 0.02185 0.02154 -1.78481 D88 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D89 2.54330 -0.00576 0.00000 0.00377 0.00371 2.54701 D90 1.93353 0.00477 0.00000 0.01808 0.01783 1.95135 D91 -2.54338 0.00577 0.00000 -0.00373 -0.00367 -2.54705 D92 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D93 1.95645 0.00008 0.00000 -0.01351 -0.01348 1.94297 D94 -2.71073 0.00651 0.00000 0.00817 0.00843 -2.70230 D95 -0.03593 -0.00082 0.00000 -0.01265 -0.01256 -0.04850 D96 -1.95650 -0.00008 0.00000 0.01351 0.01348 -1.94302 D97 0.03594 0.00082 0.00000 0.01265 0.01256 0.04850 D98 2.71077 -0.00651 0.00000 -0.00820 -0.00845 2.70232 Item Value Threshold Converged? Maximum Force 0.015312 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121673 0.001800 NO RMS Displacement 0.031918 0.001200 NO Predicted change in Energy=-4.921739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072623 0.702556 -0.677789 2 6 0 2.072642 -0.702611 -0.677719 3 6 0 1.135228 -1.360220 0.107852 4 6 0 0.709752 -0.775922 1.435801 5 6 0 0.709887 0.775989 1.435796 6 6 0 1.135207 1.360204 0.107758 7 1 0 2.656886 1.246369 -1.416040 8 1 0 2.656945 -1.246475 -1.415901 9 1 0 0.999286 -2.436042 0.006254 10 1 0 -0.276087 -1.169958 1.724085 11 1 0 -0.275818 1.170210 1.724277 12 1 0 0.999247 2.436020 0.006106 13 1 0 1.412722 1.142001 2.202206 14 1 0 1.412348 -1.142059 2.202370 15 6 0 -2.384310 0.000029 0.350071 16 1 0 -3.445429 0.000050 0.066334 17 1 0 -2.237589 0.000022 1.437036 18 6 0 -0.689410 -0.695953 -1.003349 19 1 0 -0.418993 -1.382998 -1.785257 20 6 0 -0.689378 0.695901 -1.003364 21 1 0 -0.418898 1.382904 -1.785290 22 8 0 -1.746709 1.153709 -0.210800 23 8 0 -1.746757 -1.153693 -0.210772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405167 0.000000 3 C 2.398121 1.388638 0.000000 4 C 2.917290 2.515911 1.511914 0.000000 5 C 2.515886 2.917242 2.551027 1.551912 0.000000 6 C 1.388644 2.398116 2.720424 2.551028 1.511915 7 H 1.087248 2.164481 3.381123 4.001748 3.484972 8 H 2.164478 1.087249 2.156474 3.484994 4.001696 9 H 3.386852 2.150511 1.089126 2.209849 3.527674 10 H 3.846004 3.391697 2.154118 1.100114 2.200447 11 H 3.391725 3.846076 3.317673 2.200453 1.100112 12 H 2.150522 3.386856 3.800037 3.527663 2.209852 13 H 2.987130 3.483110 3.274818 2.181736 1.102418 14 H 3.483372 2.987309 2.124004 1.102418 2.181742 15 C 4.627558 4.627577 3.781018 3.369589 3.369713 16 H 5.612142 5.612170 4.778543 4.443321 4.443440 17 H 4.852213 4.852213 3.872065 3.047772 3.047908 18 C 3.112981 2.781189 2.237258 2.813095 3.173969 19 H 3.432809 2.810304 2.449486 3.466673 4.038660 20 C 2.781132 3.112978 2.965067 3.173855 2.813159 21 H 2.810180 3.432762 3.677502 4.038541 3.466684 22 O 3.874135 4.272163 3.837570 3.531144 2.981412 23 O 4.272170 3.874186 2.906891 2.981334 3.531283 6 7 8 9 10 6 C 0.000000 7 H 2.156484 0.000000 8 H 3.381124 2.492844 0.000000 9 H 3.800034 4.281437 2.487052 0.000000 10 H 3.317527 4.929640 4.297446 2.486059 0.000000 11 H 2.154118 4.297458 4.929724 4.193154 2.340167 12 H 1.089127 2.487073 4.281453 4.872062 4.192971 13 H 2.123991 3.827602 4.510389 4.218474 2.902728 14 H 3.274985 4.510693 3.827768 2.582234 1.755092 15 C 3.780978 5.485085 5.485132 4.183464 2.775137 16 H 4.778490 6.402264 6.402329 5.068890 3.763214 17 H 3.872058 5.800802 5.800816 4.296383 2.301899 18 C 2.965058 3.891096 3.416338 2.626577 2.799003 19 H 3.677526 4.063363 3.101041 2.515935 3.518706 20 C 2.237187 3.416255 3.891130 3.698646 3.330349 21 H 2.449366 3.100876 4.063360 4.450306 4.342029 22 O 2.906814 4.566491 5.158035 4.524811 3.362431 23 O 3.837559 5.158007 4.566567 3.038465 2.430392 11 12 13 14 15 11 H 0.000000 12 H 2.485997 0.000000 13 H 1.755100 2.582305 0.000000 14 H 2.902596 4.218635 2.284061 0.000000 15 C 2.775519 4.183398 4.376294 4.376070 0.000000 16 H 3.763573 5.068799 5.428409 5.428172 1.098399 17 H 2.302258 4.296365 3.900560 3.900272 1.096823 18 C 3.330701 3.698624 4.251190 3.859149 2.277898 19 H 4.342372 4.450313 5.062673 4.394659 3.214787 20 C 2.799291 2.626500 3.859211 4.251127 2.277898 21 H 3.518917 2.515808 4.394655 5.062641 3.214802 22 O 2.430703 3.038363 3.975518 4.590597 1.432511 23 O 3.362827 4.524778 4.590750 3.975340 1.432513 16 17 18 19 20 16 H 0.000000 17 H 1.826937 0.000000 18 C 3.037150 2.972662 0.000000 19 H 3.807955 3.950090 1.075424 0.000000 20 C 3.037150 2.972669 1.391853 2.237472 0.000000 21 H 3.807977 3.950112 2.237466 2.765901 1.075426 22 O 2.072047 2.070584 2.273162 3.267511 1.398462 23 O 2.072052 2.070567 1.398459 2.072327 2.273159 21 22 23 21 H 0.000000 22 O 2.072350 0.000000 23 O 3.267513 2.307402 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 -2.068104 -0.702562 -0.708231 2 6 0 -2.068122 0.702605 -0.708176 3 6 0 -1.142140 1.360222 0.090832 4 6 0 -0.735870 0.775938 1.424788 5 6 0 -0.736006 -0.775974 1.424797 6 6 0 -1.142121 -1.360202 0.090767 7 1 0 -2.641654 -1.246381 -1.454830 8 1 0 -2.641713 1.246463 -1.454717 9 1 0 -1.004745 2.436043 -0.008805 10 1 0 0.245708 1.169976 1.727262 11 1 0 0.245434 -1.170192 1.727475 12 1 0 -1.004709 -2.436019 -0.008902 13 1 0 -1.449826 -1.141977 2.180989 14 1 0 -1.449452 1.142084 2.181135 15 6 0 2.373535 -0.000027 0.383822 16 1 0 3.438638 -0.000052 0.115426 17 1 0 2.211146 -0.000009 1.468557 18 6 0 0.698341 0.695942 -0.993920 19 1 0 0.439234 1.382979 -1.779655 20 6 0 0.698308 -0.695912 -0.993921 21 1 0 0.439137 -1.382922 -1.779661 22 8 0 1.744093 -1.153712 -0.186178 23 8 0 1.744142 1.153690 -0.186174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9064067 1.0592101 0.9899395 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3012712388 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000005 0.006245 0.000001 Ang= 0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486814275 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008252818 -0.006040494 0.001200174 2 6 0.008255116 0.006042986 0.001195127 3 6 -0.008642021 0.000588884 -0.003665591 4 6 0.000200304 -0.002879090 0.004855439 5 6 0.000202351 0.002878795 0.004852166 6 6 -0.008634805 -0.000590864 -0.003667976 7 1 -0.000580882 0.000240089 -0.001145368 8 1 -0.000581867 -0.000240271 -0.001145389 9 1 0.002388018 -0.000227120 0.000483548 10 1 0.003328751 -0.000540837 -0.001790972 11 1 0.003325087 0.000537338 -0.001790675 12 1 0.002388368 0.000226100 0.000482795 13 1 -0.001504771 -0.000581524 -0.001408069 14 1 -0.001503482 0.000583247 -0.001408387 15 6 0.007249370 -0.000000686 -0.007829732 16 1 -0.000426051 -0.000000226 0.003740082 17 1 -0.003952042 0.000002212 0.000130575 18 6 0.000815236 -0.009551078 0.009111166 19 1 -0.001637233 0.002790298 -0.004255898 20 6 0.000819338 0.009553224 0.009112131 21 1 -0.001643562 -0.002790999 -0.004255362 22 8 -0.004059007 -0.005745144 -0.001399696 23 8 -0.004059035 0.005745159 -0.001400088 ------------------------------------------------------------------- Cartesian Forces: Max 0.009553224 RMS 0.004100236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005750413 RMS 0.001408284 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04203 0.00052 0.00057 0.00208 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02909 0.03108 0.03316 0.03321 0.03726 Eigenvalues --- 0.04171 0.04290 0.04731 0.05030 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09431 0.11209 Eigenvalues --- 0.11789 0.12182 0.12729 0.15491 0.16236 Eigenvalues --- 0.16922 0.18901 0.23091 0.23912 0.25534 Eigenvalues --- 0.26074 0.27576 0.28269 0.29836 0.30387 Eigenvalues --- 0.31002 0.32080 0.33288 0.33983 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40711 0.40994 0.43288 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 -0.55575 -0.55571 0.18269 -0.18267 -0.14316 D94 R24 D85 D87 D8 1 0.14314 0.13455 0.11448 -0.11445 0.11014 RFO step: Lambda0=7.649955595D-04 Lambda=-3.68712876D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02751960 RMS(Int)= 0.00035338 Iteration 2 RMS(Cart)= 0.00034711 RMS(Int)= 0.00016641 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65538 -0.00454 0.00000 0.00384 0.00357 2.65895 R2 2.62416 0.00575 0.00000 -0.00475 -0.00488 2.61928 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.62415 0.00575 0.00000 -0.00475 -0.00487 2.61927 R5 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R6 2.85710 0.00125 0.00000 0.00508 0.00513 2.86223 R7 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R8 4.22781 0.00084 0.00000 0.12835 0.12849 4.35629 R9 2.93269 0.00133 0.00000 0.01206 0.01198 2.94467 R10 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R11 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R12 2.85711 0.00125 0.00000 0.00509 0.00513 2.86224 R13 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R14 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R15 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R16 4.22767 0.00084 0.00000 0.12833 0.12846 4.35613 R17 4.34996 0.00153 0.00000 0.07385 0.07384 4.42380 R18 4.35064 0.00153 0.00000 0.07361 0.07361 4.42424 R19 2.07567 -0.00055 0.00000 0.00031 0.00031 2.07599 R20 2.07269 -0.00059 0.00000 0.00196 0.00181 2.07451 R21 2.70705 -0.00401 0.00000 -0.01495 -0.01506 2.69199 R22 2.70706 -0.00401 0.00000 -0.01495 -0.01506 2.69200 R23 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R24 2.63022 0.00240 0.00000 -0.00819 -0.00776 2.62246 R25 2.64270 -0.00220 0.00000 -0.01145 -0.01145 2.63125 R26 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R27 2.64271 -0.00220 0.00000 -0.01145 -0.01145 2.63126 A1 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06747 A2 2.09463 0.00001 0.00000 -0.00354 -0.00382 2.09080 A3 2.10598 -0.00008 0.00000 -0.00658 -0.00681 2.09917 A4 2.06415 -0.00015 0.00000 0.00346 0.00333 2.06749 A5 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A6 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A7 2.09883 -0.00030 0.00000 0.00091 0.00115 2.09998 A8 2.09355 -0.00069 0.00000 -0.01167 -0.01210 2.08145 A9 1.70013 0.00291 0.00000 0.02258 0.02245 1.72258 A10 2.01368 0.00020 0.00000 0.00482 0.00492 2.01860 A11 1.66291 -0.00129 0.00000 -0.02527 -0.02523 1.63769 A12 1.71647 0.00018 0.00000 0.01634 0.01657 1.73303 A13 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A14 1.92189 -0.00001 0.00000 -0.00736 -0.00712 1.91477 A15 1.87868 0.00009 0.00000 -0.00036 -0.00039 1.87829 A16 1.93720 0.00030 0.00000 0.01026 0.01013 1.94733 A17 1.90929 0.00015 0.00000 -0.00235 -0.00218 1.90711 A18 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84368 A19 1.96756 -0.00039 0.00000 -0.00012 -0.00031 1.96725 A20 1.93721 0.00030 0.00000 0.01025 0.01011 1.94732 A21 1.90928 0.00015 0.00000 -0.00234 -0.00218 1.90711 A22 1.92189 -0.00001 0.00000 -0.00735 -0.00710 1.91479 A23 1.87866 0.00009 0.00000 -0.00036 -0.00040 1.87826 A24 1.84415 -0.00013 0.00000 -0.00040 -0.00047 1.84368 A25 2.09879 -0.00030 0.00000 0.00092 0.00116 2.09994 A26 2.09356 -0.00069 0.00000 -0.01167 -0.01210 2.08146 A27 1.70013 0.00291 0.00000 0.02259 0.02247 1.72260 A28 2.01368 0.00020 0.00000 0.00482 0.00492 2.01860 A29 1.66302 -0.00129 0.00000 -0.02529 -0.02525 1.63776 A30 1.71645 0.00018 0.00000 0.01633 0.01656 1.73301 A31 2.15182 0.00000 0.00000 0.00495 0.00478 2.15660 A32 2.15153 0.00000 0.00000 0.00506 0.00488 2.15641 A33 1.96625 -0.00221 0.00000 -0.04331 -0.04327 1.92298 A34 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A35 1.90587 0.00048 0.00000 0.01019 0.01011 1.91597 A36 1.90549 -0.00011 0.00000 0.01087 0.01092 1.91641 A37 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A38 1.87260 0.00166 0.00000 0.00328 0.00294 1.87553 A39 1.06636 -0.00019 0.00000 -0.00778 -0.00786 1.05850 A40 1.81066 -0.00014 0.00000 -0.00262 -0.00262 1.80804 A41 1.81072 -0.00014 0.00000 -0.00263 -0.00262 1.80809 A42 1.53715 0.00144 0.00000 0.00839 0.00790 1.54505 A43 1.87224 -0.00033 0.00000 -0.00652 -0.00651 1.86573 A44 1.81106 0.00233 0.00000 0.03131 0.03124 1.84230 A45 2.26379 -0.00235 0.00000 -0.03654 -0.03636 2.22743 A46 1.97477 0.00161 0.00000 0.02147 0.02098 1.99575 A47 1.90429 -0.00096 0.00000 -0.00063 -0.00087 1.90342 A48 1.87229 -0.00033 0.00000 -0.00653 -0.00651 1.86578 A49 1.53709 0.00144 0.00000 0.00845 0.00795 1.54505 A50 1.81104 0.00233 0.00000 0.03133 0.03125 1.84230 A51 2.26378 -0.00235 0.00000 -0.03654 -0.03636 2.22741 A52 1.90429 -0.00096 0.00000 -0.00063 -0.00087 1.90341 A53 1.97480 0.00161 0.00000 0.02144 0.02095 1.99575 A54 1.87001 0.00008 0.00000 -0.00300 -0.00316 1.86685 A55 1.87001 0.00008 0.00000 -0.00301 -0.00316 1.86685 D1 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D2 2.93784 -0.00118 0.00000 -0.03713 -0.03729 2.90055 D3 -2.93778 0.00118 0.00000 0.03710 0.03726 -2.90051 D4 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D5 0.60671 0.00163 0.00000 -0.00758 -0.00746 0.59925 D6 -2.96564 -0.00042 0.00000 -0.02216 -0.02187 -2.98751 D7 -1.14849 0.00144 0.00000 0.00815 0.00826 -1.14023 D8 -2.74004 0.00045 0.00000 -0.04458 -0.04456 -2.78460 D9 -0.02920 -0.00160 0.00000 -0.05915 -0.05897 -0.08817 D10 1.78795 0.00026 0.00000 -0.02885 -0.02883 1.75911 D11 -0.60666 -0.00163 0.00000 0.00758 0.00746 -0.59920 D12 2.96559 0.00042 0.00000 0.02217 0.02189 2.98747 D13 1.14842 -0.00143 0.00000 -0.00813 -0.00825 1.14018 D14 2.74009 -0.00045 0.00000 0.04457 0.04455 2.78464 D15 0.02916 0.00160 0.00000 0.05916 0.05898 0.08813 D16 -1.78801 -0.00025 0.00000 0.02886 0.02884 -1.75916 D17 0.57559 0.00147 0.00000 -0.00830 -0.00818 0.56741 D18 2.74940 0.00157 0.00000 -0.00056 -0.00057 2.74883 D19 -1.53159 0.00147 0.00000 -0.00504 -0.00500 -1.53659 D20 -2.97789 -0.00069 0.00000 -0.02610 -0.02609 -3.00398 D21 -0.80408 -0.00059 0.00000 -0.01837 -0.01849 -0.82257 D22 1.19811 -0.00070 0.00000 -0.02285 -0.02291 1.17520 D23 -1.20047 -0.00110 0.00000 -0.01954 -0.01932 -1.21980 D24 0.97334 -0.00100 0.00000 -0.01180 -0.01172 0.96162 D25 2.97553 -0.00110 0.00000 -0.01629 -0.01614 2.95939 D26 1.29050 -0.00100 0.00000 -0.02568 -0.02573 1.26476 D27 -0.99969 0.00104 0.00000 0.01174 0.01160 -0.98809 D28 -3.01399 0.00118 0.00000 0.00076 0.00084 -3.01316 D29 -2.87240 -0.00103 0.00000 -0.02579 -0.02593 -2.89833 D30 1.12060 0.00101 0.00000 0.01164 0.01140 1.13200 D31 -0.89370 0.00115 0.00000 0.00065 0.00064 -0.89306 D32 -0.83648 -0.00107 0.00000 -0.02327 -0.02351 -0.85998 D33 -3.12666 0.00097 0.00000 0.01415 0.01382 -3.11284 D34 1.14222 0.00111 0.00000 0.00317 0.00306 1.14528 D35 0.00019 0.00000 0.00000 -0.00005 -0.00005 0.00014 D36 2.16560 -0.00007 0.00000 -0.00197 -0.00189 2.16372 D37 -2.08936 0.00004 0.00000 0.00208 0.00213 -2.08723 D38 -2.16520 0.00007 0.00000 0.00188 0.00180 -2.16341 D39 0.00020 0.00000 0.00000 -0.00004 -0.00004 0.00017 D40 2.02843 0.00011 0.00000 0.00402 0.00398 2.03240 D41 2.08978 -0.00004 0.00000 -0.00219 -0.00223 2.08755 D42 -2.02800 -0.00011 0.00000 -0.00411 -0.00407 -2.03206 D43 0.00023 0.00000 0.00000 -0.00005 -0.00005 0.00017 D44 -1.74743 -0.00017 0.00000 -0.02722 -0.02725 -1.77469 D45 0.44374 -0.00046 0.00000 -0.02535 -0.02557 0.41817 D46 2.51174 -0.00020 0.00000 -0.02298 -0.02308 2.48866 D47 -0.57589 -0.00147 0.00000 0.00837 0.00825 -0.56764 D48 2.97768 0.00069 0.00000 0.02617 0.02615 3.00384 D49 1.20023 0.00110 0.00000 0.01963 0.01941 1.21964 D50 -2.74971 -0.00157 0.00000 0.00064 0.00065 -2.74906 D51 0.80386 0.00059 0.00000 0.01843 0.01855 0.82242 D52 -0.97359 0.00100 0.00000 0.01189 0.01181 -0.96179 D53 1.53127 -0.00147 0.00000 0.00513 0.00508 1.53635 D54 -1.19834 0.00070 0.00000 0.02292 0.02298 -1.17536 D55 -2.97579 0.00111 0.00000 0.01638 0.01623 -2.95956 D56 -0.44391 0.00046 0.00000 0.02535 0.02557 -0.41834 D57 1.74728 0.00017 0.00000 0.02723 0.02726 1.77454 D58 -2.51192 0.00020 0.00000 0.02298 0.02309 -2.48883 D59 0.99969 -0.00104 0.00000 -0.01175 -0.01161 0.98808 D60 -1.29047 0.00100 0.00000 0.02565 0.02570 -1.26476 D61 3.01401 -0.00118 0.00000 -0.00077 -0.00085 3.01316 D62 -1.12058 -0.00101 0.00000 -0.01166 -0.01142 -1.13200 D63 2.87245 0.00103 0.00000 0.02575 0.02589 2.89834 D64 0.89374 -0.00115 0.00000 -0.00067 -0.00066 0.89308 D65 3.12667 -0.00097 0.00000 -0.01417 -0.01384 3.11283 D66 0.83651 0.00107 0.00000 0.02324 0.02347 0.85998 D67 -1.14220 -0.00111 0.00000 -0.00318 -0.00308 -1.14528 D68 -0.48419 0.00060 0.00000 0.03133 0.03131 -0.45287 D69 1.23153 0.00048 0.00000 0.02836 0.02836 1.25989 D70 0.48424 -0.00060 0.00000 -0.03131 -0.03130 0.45294 D71 -1.23138 -0.00047 0.00000 -0.02836 -0.02836 -1.25974 D72 2.59095 0.00012 0.00000 0.00443 0.00446 2.59542 D73 -2.59089 -0.00012 0.00000 -0.00445 -0.00449 -2.59538 D74 -1.57172 -0.00082 0.00000 -0.00372 -0.00369 -1.57542 D75 -0.47039 -0.00106 0.00000 -0.01260 -0.01264 -0.48303 D76 0.47046 0.00105 0.00000 0.01257 0.01261 0.48307 D77 1.57180 0.00082 0.00000 0.00369 0.00366 1.57546 D78 -2.14093 -0.00278 0.00000 -0.06257 -0.06264 -2.20357 D79 1.98553 -0.00027 0.00000 -0.02246 -0.02249 1.96305 D80 -0.07736 -0.00102 0.00000 -0.04312 -0.04328 -0.12064 D81 2.14093 0.00278 0.00000 0.06257 0.06264 2.20357 D82 -1.98555 0.00027 0.00000 0.02247 0.02249 -1.96306 D83 0.07735 0.00102 0.00000 0.04311 0.04328 0.12063 D84 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D85 1.78478 0.00053 0.00000 -0.01245 -0.01241 1.77237 D86 -1.95135 -0.00209 0.00000 -0.03277 -0.03259 -1.98394 D87 -1.78481 -0.00053 0.00000 0.01253 0.01250 -1.77232 D88 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00004 D89 2.54701 -0.00262 0.00000 -0.02024 -0.02010 2.52692 D90 1.95135 0.00209 0.00000 0.03277 0.03259 1.98394 D91 -2.54705 0.00262 0.00000 0.02031 0.02017 -2.52688 D92 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D93 1.94297 -0.00021 0.00000 -0.01926 -0.01919 1.92379 D94 -2.70230 0.00289 0.00000 0.00997 0.01049 -2.69181 D95 -0.04850 -0.00057 0.00000 -0.02687 -0.02689 -0.07539 D96 -1.94302 0.00021 0.00000 0.01927 0.01920 -1.92382 D97 0.04850 0.00057 0.00000 0.02688 0.02690 0.07540 D98 2.70232 -0.00289 0.00000 -0.01002 -0.01054 2.69178 Item Value Threshold Converged? Maximum Force 0.005750 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.117704 0.001800 NO RMS Displacement 0.027478 0.001200 NO Predicted change in Energy=-1.623723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111664 0.703492 -0.658375 2 6 0 2.111673 -0.703562 -0.658314 3 6 0 1.170016 -1.364015 0.115148 4 6 0 0.720985 -0.779099 1.438152 5 6 0 0.721085 0.779153 1.438133 6 6 0 1.170003 1.363986 0.115050 7 1 0 2.677242 1.244204 -1.414721 8 1 0 2.677273 -1.244331 -1.414603 9 1 0 1.061553 -2.443032 0.015551 10 1 0 -0.262216 -1.181892 1.705531 11 1 0 -0.262020 1.182076 1.705666 12 1 0 1.061534 2.442997 0.015395 13 1 0 1.410630 1.141745 2.213073 14 1 0 1.410350 -1.141764 2.213218 15 6 0 -2.415426 0.000037 0.341711 16 1 0 -3.489001 0.000057 0.108726 17 1 0 -2.263895 0.000041 1.428985 18 6 0 -0.731350 -0.693886 -1.002850 19 1 0 -0.454947 -1.351340 -1.809826 20 6 0 -0.731313 0.693859 -1.002859 21 1 0 -0.454908 1.351272 -1.809868 22 8 0 -1.797744 1.148537 -0.231640 23 8 0 -1.797791 -1.148504 -0.231616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407054 0.000000 3 C 2.399922 1.386059 0.000000 4 C 2.920187 2.516920 1.514627 0.000000 5 C 2.516899 2.920149 2.558320 1.558253 0.000000 6 C 1.386061 2.399914 2.728001 2.558326 1.514630 7 H 1.088259 2.164674 3.378615 4.007441 3.490215 8 H 2.164673 1.088259 2.150880 3.490231 4.007401 9 H 3.384896 2.140701 1.089018 2.215502 3.538663 10 H 3.844221 3.384067 2.147970 1.095636 2.209996 11 H 3.384097 3.844275 3.326117 2.209994 1.095635 12 H 2.140705 3.384894 3.809863 3.538660 2.215505 13 H 2.988098 3.484463 3.276892 2.183061 1.098852 14 H 3.484661 2.988239 2.123454 1.098852 2.183063 15 C 4.689303 4.689320 3.842832 3.412669 3.412751 16 H 5.696553 5.696576 4.854603 4.483128 4.483206 17 H 4.898717 4.898721 3.921551 3.084907 3.084997 18 C 3.186543 2.863839 2.305251 2.841659 3.199658 19 H 3.483629 2.886717 2.519164 3.501376 4.058484 20 C 2.863788 3.186545 3.016593 3.199580 2.841685 21 H 2.886667 3.483641 3.703896 4.058428 3.501398 22 O 3.957732 4.346937 3.903944 3.584409 3.044517 23 O 4.346937 3.957772 2.995759 3.044474 3.584503 6 7 8 9 10 6 C 0.000000 7 H 2.150887 0.000000 8 H 3.378612 2.488535 0.000000 9 H 3.809862 4.272217 2.468355 0.000000 10 H 3.326015 4.925681 4.287158 2.489752 0.000000 11 H 2.147986 4.287183 4.925746 4.213044 2.363968 12 H 1.089018 2.468370 4.272223 4.886028 4.212920 13 H 2.123439 3.843917 4.523027 4.219192 2.907801 14 H 3.277020 4.523252 3.844048 2.577732 1.748380 15 C 3.842790 5.528858 5.528894 4.261965 2.809498 16 H 4.854551 6.472352 6.472400 5.165743 3.789318 17 H 3.921534 5.835189 5.835202 4.361766 2.340975 18 C 3.016568 3.942629 3.477245 2.703914 2.791695 19 H 3.703864 4.086999 3.158869 2.612195 3.524711 20 C 2.305167 3.477177 3.942660 3.753879 3.327742 21 H 2.519088 3.158791 4.087046 4.475326 4.337290 22 O 2.995686 4.629723 5.210662 4.597396 3.397261 23 O 3.903920 5.210634 4.629777 3.148451 2.472174 11 12 13 14 15 11 H 0.000000 12 H 2.489726 0.000000 13 H 1.748384 2.577773 0.000000 14 H 2.907690 4.219313 2.283509 0.000000 15 C 2.809759 4.261899 4.409557 4.409400 0.000000 16 H 3.789563 5.165659 5.453266 5.453098 1.098565 17 H 2.341209 4.361736 3.926883 3.926680 1.097782 18 C 3.327996 3.753836 4.277824 3.889803 2.263953 19 H 4.337522 4.475281 5.087196 4.439385 3.209175 20 C 2.791898 2.703817 3.889825 4.277778 2.263954 21 H 3.524884 2.612095 4.439390 5.087203 3.209168 22 O 2.472393 3.148352 4.033650 4.638391 1.424540 23 O 3.397536 4.597351 4.638503 4.033538 1.424543 16 17 18 19 20 16 H 0.000000 17 H 1.801102 0.000000 18 C 3.053162 2.957034 0.000000 19 H 3.835700 3.948217 1.076965 0.000000 20 C 3.053166 2.957034 1.387745 2.215945 0.000000 21 H 3.835688 3.948218 2.215935 2.702612 1.076966 22 O 2.072487 2.072200 2.264174 3.247023 1.392403 23 O 2.072490 2.072198 1.392400 2.082095 2.264176 21 22 23 21 H 0.000000 22 O 2.082094 0.000000 23 O 3.247013 2.297041 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 -2.103627 -0.703530 -0.716423 2 6 0 -2.103650 0.703524 -0.716403 3 6 0 -1.183578 1.364008 0.082588 4 6 0 -0.771017 0.779135 1.417434 5 6 0 -0.771103 -0.779118 1.417457 6 6 0 -1.183539 -1.363993 0.082571 7 1 0 -2.648231 -1.244269 -1.487990 8 1 0 -2.648287 1.244266 -1.487945 9 1 0 -1.072432 2.443023 -0.014026 10 1 0 0.204473 1.181945 1.711681 11 1 0 0.204294 -1.182023 1.711880 12 1 0 -1.072367 -2.443005 -0.014039 13 1 0 -1.481651 -1.141694 2.173194 14 1 0 -1.481394 1.141815 2.173280 15 6 0 2.394308 -0.000004 0.407497 16 1 0 3.473872 -0.000020 0.204061 17 1 0 2.212997 0.000022 1.490203 18 6 0 0.747757 0.693865 -0.982792 19 1 0 0.493598 1.351293 -1.797068 20 6 0 0.747733 -0.693880 -0.982761 21 1 0 0.493583 -1.351319 -1.797032 22 8 0 1.792602 -1.148526 -0.182554 23 8 0 1.792629 1.148515 -0.182596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098091 1.0247927 0.9593658 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1173845573 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000010 0.005316 -0.000004 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546848 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001319196 -0.000252040 -0.000001782 2 6 0.001319255 0.000251695 -0.000002506 3 6 -0.000988969 -0.000057194 -0.000510496 4 6 0.000469816 0.000035516 0.000447563 5 6 0.000469701 -0.000035650 0.000447004 6 6 -0.000988049 0.000057059 -0.000510439 7 1 0.000002042 -0.000009002 -0.000053291 8 1 0.000001815 0.000009011 -0.000053440 9 1 0.000295752 -0.000081739 0.000328189 10 1 0.000232906 -0.000223329 -0.000405952 11 1 0.000231738 0.000222437 -0.000407059 12 1 0.000295962 0.000081739 0.000328123 13 1 -0.000004816 -0.000012688 0.000041791 14 1 -0.000004276 0.000012945 0.000041392 15 6 -0.000132249 0.000000074 -0.000640799 16 1 -0.000049407 -0.000000146 0.000215373 17 1 -0.000252296 0.000000420 0.000342556 18 6 0.000532701 -0.001380948 0.001106148 19 1 -0.000290926 0.000356726 -0.000552398 20 6 0.000533290 0.001381642 0.001105352 21 1 -0.000291977 -0.000356841 -0.000552629 22 8 -0.001350950 -0.000041669 -0.000356031 23 8 -0.001350259 0.000041979 -0.000356670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381642 RMS 0.000542579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011785 RMS 0.000248761 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00370 Eigenvalues --- 0.00736 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03320 0.03725 Eigenvalues --- 0.04127 0.04286 0.04728 0.05038 0.05276 Eigenvalues --- 0.05293 0.05448 0.05469 0.06221 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09357 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16913 0.18889 0.23043 0.23905 0.25520 Eigenvalues --- 0.26042 0.27574 0.28249 0.29813 0.30387 Eigenvalues --- 0.30984 0.32068 0.33289 0.33976 0.35163 Eigenvalues --- 0.35184 0.36041 0.36144 0.38803 0.38925 Eigenvalues --- 0.40703 0.40977 0.43199 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 -0.55806 -0.55801 0.18002 -0.17999 -0.14548 D94 R24 D85 D87 D5 1 0.14545 0.13254 0.11210 -0.11206 0.10537 RFO step: Lambda0=3.100490529D-06 Lambda=-2.23555377D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00859245 RMS(Int)= 0.00007789 Iteration 2 RMS(Cart)= 0.00006982 RMS(Int)= 0.00004430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66084 R2 2.61928 0.00101 0.00000 0.00046 0.00045 2.61973 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R7 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R8 4.35629 0.00064 0.00000 0.02331 0.02334 4.37963 R9 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R10 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R11 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R12 2.86224 0.00009 0.00000 0.00073 0.00070 2.86293 R13 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R14 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R15 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R16 4.35613 0.00064 0.00000 0.02358 0.02361 4.37974 R17 4.42380 0.00052 0.00000 -0.00054 -0.00055 4.42325 R18 4.42424 0.00052 0.00000 -0.00093 -0.00095 4.42330 R19 2.07599 0.00000 0.00000 -0.00089 -0.00089 2.07510 R20 2.07451 0.00027 0.00000 0.00176 0.00179 2.07630 R21 2.69199 -0.00013 0.00000 0.00080 0.00077 2.69276 R22 2.69200 -0.00013 0.00000 0.00079 0.00076 2.69275 R23 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R24 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R25 2.63125 0.00053 0.00000 0.00104 0.00111 2.63236 R26 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R27 2.63126 0.00053 0.00000 0.00102 0.00108 2.63234 A1 2.06747 -0.00010 0.00000 0.00027 0.00027 2.06774 A2 2.09080 0.00001 0.00000 -0.00065 -0.00064 2.09016 A3 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A4 2.06749 -0.00010 0.00000 0.00025 0.00025 2.06773 A5 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A6 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A7 2.09998 -0.00011 0.00000 -0.00064 -0.00065 2.09933 A8 2.08145 -0.00005 0.00000 -0.00066 -0.00069 2.08076 A9 1.72258 0.00058 0.00000 0.00439 0.00441 1.72699 A10 2.01860 0.00000 0.00000 -0.00183 -0.00182 2.01679 A11 1.63769 -0.00025 0.00000 -0.00353 -0.00355 1.63414 A12 1.73303 0.00002 0.00000 0.00627 0.00626 1.73930 A13 1.96725 0.00007 0.00000 0.00050 0.00051 1.96776 A14 1.91477 0.00000 0.00000 -0.00488 -0.00491 1.90986 A15 1.87829 -0.00003 0.00000 0.00156 0.00158 1.87986 A16 1.94733 -0.00006 0.00000 0.00253 0.00254 1.94986 A17 1.90711 0.00000 0.00000 0.00002 0.00001 1.90712 A18 1.84368 0.00003 0.00000 0.00027 0.00028 1.84396 A19 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A20 1.94732 -0.00006 0.00000 0.00253 0.00254 1.94986 A21 1.90711 0.00000 0.00000 0.00003 0.00001 1.90712 A22 1.91479 0.00000 0.00000 -0.00489 -0.00492 1.90987 A23 1.87826 -0.00003 0.00000 0.00159 0.00160 1.87986 A24 1.84368 0.00003 0.00000 0.00025 0.00027 1.84395 A25 2.09994 -0.00011 0.00000 -0.00060 -0.00060 2.09934 A26 2.08146 -0.00005 0.00000 -0.00065 -0.00069 2.08077 A27 1.72260 0.00058 0.00000 0.00435 0.00436 1.72696 A28 2.01860 0.00000 0.00000 -0.00182 -0.00181 2.01680 A29 1.63776 -0.00025 0.00000 -0.00362 -0.00364 1.63413 A30 1.73301 0.00002 0.00000 0.00628 0.00627 1.73928 A31 2.15660 0.00021 0.00000 -0.00180 -0.00182 2.15478 A32 2.15641 0.00021 0.00000 -0.00162 -0.00165 2.15476 A33 1.92298 0.00018 0.00000 -0.00303 -0.00309 1.91989 A34 1.91597 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A35 1.91597 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A36 1.91641 -0.00023 0.00000 0.00259 0.00270 1.91911 A37 1.91640 -0.00023 0.00000 0.00260 0.00272 1.91912 A38 1.87553 0.00038 0.00000 -0.00167 -0.00190 1.87363 A39 1.05850 -0.00018 0.00000 0.00281 0.00280 1.06130 A40 1.80804 0.00013 0.00000 0.01459 0.01454 1.82259 A41 1.80809 0.00013 0.00000 0.01455 0.01450 1.82260 A42 1.54505 0.00016 0.00000 0.00002 -0.00002 1.54503 A43 1.86573 -0.00010 0.00000 -0.00141 -0.00142 1.86432 A44 1.84230 0.00054 0.00000 0.01950 0.01954 1.86183 A45 2.22743 -0.00024 0.00000 -0.00796 -0.00796 2.21947 A46 1.99575 0.00010 0.00000 -0.00082 -0.00088 1.99487 A47 1.90342 -0.00017 0.00000 -0.00082 -0.00093 1.90249 A48 1.86578 -0.00010 0.00000 -0.00148 -0.00149 1.86429 A49 1.54505 0.00016 0.00000 -0.00003 -0.00007 1.54497 A50 1.84230 0.00054 0.00000 0.01949 0.01953 1.86183 A51 2.22741 -0.00024 0.00000 -0.00792 -0.00792 2.21950 A52 1.90341 -0.00017 0.00000 -0.00079 -0.00091 1.90251 A53 1.99575 0.00010 0.00000 -0.00080 -0.00086 1.99488 A54 1.86685 -0.00004 0.00000 -0.00117 -0.00139 1.86546 A55 1.86685 -0.00004 0.00000 -0.00116 -0.00138 1.86547 D1 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D2 2.90055 -0.00009 0.00000 -0.00130 -0.00130 2.89925 D3 -2.90051 0.00009 0.00000 0.00130 0.00130 -2.89921 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 0.59925 0.00025 0.00000 -0.00047 -0.00047 0.59878 D6 -2.98751 -0.00015 0.00000 -0.00869 -0.00868 -2.99619 D7 -1.14023 0.00022 0.00000 0.00129 0.00130 -1.13893 D8 -2.78460 0.00015 0.00000 -0.00187 -0.00187 -2.78647 D9 -0.08817 -0.00025 0.00000 -0.01009 -0.01008 -0.09826 D10 1.75911 0.00012 0.00000 -0.00011 -0.00010 1.75901 D11 -0.59920 -0.00025 0.00000 0.00037 0.00038 -0.59882 D12 2.98747 0.00015 0.00000 0.00874 0.00874 2.99621 D13 1.14018 -0.00022 0.00000 -0.00125 -0.00126 1.13892 D14 2.78464 -0.00015 0.00000 0.00180 0.00181 2.78645 D15 0.08813 0.00025 0.00000 0.01017 0.01017 0.09830 D16 -1.75916 -0.00012 0.00000 0.00017 0.00017 -1.75900 D17 0.56741 0.00029 0.00000 -0.00023 -0.00023 0.56718 D18 2.74883 0.00025 0.00000 -0.00028 -0.00028 2.74854 D19 -1.53659 0.00027 0.00000 -0.00162 -0.00162 -1.53821 D20 -3.00398 -0.00011 0.00000 -0.00804 -0.00804 -3.01202 D21 -0.82257 -0.00014 0.00000 -0.00808 -0.00809 -0.83066 D22 1.17520 -0.00012 0.00000 -0.00943 -0.00943 1.16577 D23 -1.21980 -0.00022 0.00000 -0.00310 -0.00311 -1.22291 D24 0.96162 -0.00025 0.00000 -0.00315 -0.00316 0.95845 D25 2.95939 -0.00023 0.00000 -0.00449 -0.00450 2.95489 D26 1.26476 -0.00010 0.00000 -0.00701 -0.00702 1.25775 D27 -0.98809 0.00011 0.00000 0.00177 0.00178 -0.98632 D28 -3.01316 0.00010 0.00000 -0.00589 -0.00587 -3.01903 D29 -2.89833 -0.00017 0.00000 -0.00770 -0.00771 -2.90604 D30 1.13200 0.00004 0.00000 0.00109 0.00108 1.13308 D31 -0.89306 0.00003 0.00000 -0.00658 -0.00657 -0.89963 D32 -0.85998 -0.00022 0.00000 -0.00935 -0.00937 -0.86935 D33 -3.11284 -0.00001 0.00000 -0.00056 -0.00058 -3.11342 D34 1.14528 -0.00002 0.00000 -0.00823 -0.00823 1.13706 D35 0.00014 0.00000 0.00000 -0.00015 -0.00015 -0.00001 D36 2.16372 0.00000 0.00000 -0.00429 -0.00432 2.15939 D37 -2.08723 0.00000 0.00000 -0.00248 -0.00249 -2.08973 D38 -2.16341 0.00000 0.00000 0.00398 0.00401 -2.15940 D39 0.00017 0.00000 0.00000 -0.00016 -0.00016 0.00000 D40 2.03240 0.00000 0.00000 0.00165 0.00167 2.03407 D41 2.08755 0.00000 0.00000 0.00215 0.00217 2.08972 D42 -2.03206 0.00000 0.00000 -0.00199 -0.00201 -2.03407 D43 0.00017 0.00000 0.00000 -0.00018 -0.00018 -0.00001 D44 -1.77469 -0.00015 0.00000 -0.00479 -0.00475 -1.77944 D45 0.41817 -0.00011 0.00000 -0.00594 -0.00591 0.41226 D46 2.48866 -0.00013 0.00000 -0.00439 -0.00437 2.48429 D47 -0.56764 -0.00029 0.00000 0.00047 0.00048 -0.56716 D48 3.00384 0.00011 0.00000 0.00814 0.00814 3.01198 D49 1.21964 0.00022 0.00000 0.00324 0.00325 1.22289 D50 -2.74906 -0.00025 0.00000 0.00053 0.00054 -2.74852 D51 0.82242 0.00014 0.00000 0.00819 0.00820 0.83062 D52 -0.96179 0.00025 0.00000 0.00330 0.00331 -0.95847 D53 1.53635 -0.00027 0.00000 0.00188 0.00188 1.53823 D54 -1.17536 0.00012 0.00000 0.00955 0.00954 -1.16582 D55 -2.95956 0.00023 0.00000 0.00465 0.00466 -2.95490 D56 -0.41834 0.00011 0.00000 0.00611 0.00608 -0.41225 D57 1.77454 0.00015 0.00000 0.00495 0.00491 1.77944 D58 -2.48883 0.00013 0.00000 0.00457 0.00455 -2.48428 D59 0.98808 -0.00011 0.00000 -0.00177 -0.00177 0.98632 D60 -1.26476 0.00010 0.00000 0.00701 0.00701 -1.25775 D61 3.01316 -0.00010 0.00000 0.00589 0.00587 3.01903 D62 -1.13200 -0.00004 0.00000 -0.00110 -0.00109 -1.13309 D63 2.89834 0.00017 0.00000 0.00767 0.00769 2.90603 D64 0.89308 -0.00003 0.00000 0.00655 0.00655 0.89963 D65 3.11283 0.00001 0.00000 0.00056 0.00058 3.11341 D66 0.85998 0.00022 0.00000 0.00933 0.00936 0.86934 D67 -1.14528 0.00002 0.00000 0.00821 0.00822 -1.13706 D68 -0.45287 0.00013 0.00000 0.00665 0.00662 -0.44625 D69 1.25989 0.00019 0.00000 0.01619 0.01620 1.27609 D70 0.45294 -0.00013 0.00000 -0.00672 -0.00669 0.44625 D71 -1.25974 -0.00019 0.00000 -0.01632 -0.01633 -1.27607 D72 2.59542 0.00007 0.00000 -0.00361 -0.00368 2.59173 D73 -2.59538 -0.00007 0.00000 0.00358 0.00365 -2.59173 D74 -1.57542 -0.00002 0.00000 -0.00416 -0.00416 -1.57957 D75 -0.48303 -0.00017 0.00000 0.00304 0.00318 -0.47985 D76 0.48307 0.00017 0.00000 -0.00309 -0.00323 0.47984 D77 1.57546 0.00002 0.00000 0.00411 0.00411 1.57957 D78 -2.20357 -0.00038 0.00000 -0.03738 -0.03732 -2.24090 D79 1.96305 -0.00043 0.00000 -0.03514 -0.03510 1.92795 D80 -0.12064 -0.00025 0.00000 -0.03875 -0.03877 -0.15941 D81 2.20357 0.00038 0.00000 0.03739 0.03734 2.24090 D82 -1.96306 0.00043 0.00000 0.03516 0.03512 -1.92794 D83 0.12063 0.00025 0.00000 0.03876 0.03878 0.15942 D84 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D85 1.77237 0.00001 0.00000 -0.00502 -0.00503 1.76734 D86 -1.98394 -0.00049 0.00000 -0.02154 -0.02155 -2.00549 D87 -1.77232 -0.00001 0.00000 0.00488 0.00489 -1.76742 D88 0.00004 0.00000 0.00000 -0.00013 -0.00013 -0.00008 D89 2.52692 -0.00050 0.00000 -0.01665 -0.01665 2.51027 D90 1.98394 0.00049 0.00000 0.02155 0.02157 2.00551 D91 -2.52688 0.00050 0.00000 0.01655 0.01655 -2.51034 D92 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D93 1.92379 -0.00006 0.00000 -0.01635 -0.01630 1.90749 D94 -2.69181 0.00041 0.00000 -0.00720 -0.00717 -2.69898 D95 -0.07539 -0.00013 0.00000 -0.02423 -0.02424 -0.09963 D96 -1.92382 0.00006 0.00000 0.01639 0.01634 -1.90748 D97 0.07540 0.00013 0.00000 0.02419 0.02420 0.09961 D98 2.69178 -0.00041 0.00000 0.00730 0.00727 2.69905 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043446 0.001800 NO RMS Displacement 0.008579 0.001200 NO Predicted change in Energy=-1.121109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119122 0.703981 -0.655915 2 6 0 2.119101 -0.704073 -0.655882 3 6 0 1.176574 -1.364942 0.116606 4 6 0 0.726174 -0.779185 1.439202 5 6 0 0.726210 0.779240 1.439175 6 6 0 1.176644 1.364924 0.116562 7 1 0 2.684760 1.244114 -1.412707 8 1 0 2.684728 -1.244260 -1.412643 9 1 0 1.074604 -2.445108 0.022158 10 1 0 -0.257272 -1.184554 1.701207 11 1 0 -0.257219 1.184662 1.701169 12 1 0 1.074693 2.445085 0.022047 13 1 0 1.413062 1.141898 2.216565 14 1 0 1.413014 -1.141847 2.216601 15 6 0 -2.427023 0.000041 0.338720 16 1 0 -3.504587 0.000053 0.127368 17 1 0 -2.256956 0.000070 1.424206 18 6 0 -0.739830 -0.694433 -1.001018 19 1 0 -0.460572 -1.345273 -1.812768 20 6 0 -0.739826 0.694397 -1.001058 21 1 0 -0.460504 1.345208 -1.812807 22 8 0 -1.820735 1.148060 -0.248592 23 8 0 -1.820766 -1.148025 -0.248529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408054 0.000000 3 C 2.401172 1.386305 0.000000 4 C 2.920548 2.516995 1.515003 0.000000 5 C 2.516995 2.920552 2.559206 1.558425 0.000000 6 C 1.386300 2.401175 2.729867 2.559200 1.514999 7 H 1.088313 2.165222 3.379438 4.007890 3.490738 8 H 2.165223 1.088313 2.151208 3.490738 4.007894 9 H 3.386378 2.140540 1.089071 2.214660 3.539171 10 H 3.843154 3.381401 2.144625 1.095508 2.211874 11 H 3.381404 3.843163 3.326723 2.211873 1.095509 12 H 2.140539 3.386381 3.812562 3.539169 2.214663 13 H 2.990223 3.486696 3.278720 2.183270 1.098919 14 H 3.486691 2.990211 2.125007 1.098918 2.183270 15 C 4.706619 4.706618 3.859848 3.429418 3.429436 16 H 5.721463 5.721463 4.876125 4.497495 4.497511 17 H 4.896167 4.896167 3.919465 3.083265 3.083279 18 C 3.201291 2.879704 2.317600 2.847986 3.205546 19 H 3.491786 2.899006 2.530439 3.507725 4.061667 20 C 2.879722 3.201301 3.026986 3.205538 2.848016 21 H 2.898973 3.491761 3.707773 4.061627 3.507705 22 O 3.985673 4.372481 3.928411 3.612432 3.077582 23 O 4.372482 3.985671 3.027280 3.077561 3.612448 6 7 8 9 10 6 C 0.000000 7 H 2.151202 0.000000 8 H 3.379442 2.488374 0.000000 9 H 3.812567 4.273382 2.468439 0.000000 10 H 3.326719 4.924473 4.284273 2.486382 0.000000 11 H 2.144630 4.284273 4.924484 4.215218 2.369216 12 H 1.089071 2.468434 4.273385 4.890193 4.215210 13 H 2.125005 3.846983 4.525709 4.218600 2.909981 14 H 3.278710 4.525707 3.846968 2.574605 1.748517 15 C 3.859881 5.544866 5.544868 4.282564 2.822668 16 H 4.876158 6.498271 6.498274 5.192193 3.798067 17 H 3.919486 5.832347 5.832350 4.363935 2.340683 18 C 3.027013 3.956674 3.492756 2.721015 2.788386 19 H 3.707824 4.093664 3.172257 2.633127 3.523518 20 C 2.317658 3.492769 3.956686 3.767708 3.326493 21 H 2.530436 3.172221 4.093649 4.482204 4.334662 22 O 3.027317 4.654446 5.232342 4.622461 3.418658 23 O 3.928444 5.232341 4.654449 3.184158 2.499463 11 12 13 14 15 11 H 0.000000 12 H 2.486384 0.000000 13 H 1.748513 2.574626 0.000000 14 H 2.909981 4.218603 2.283745 0.000000 15 C 2.822702 4.282586 4.424522 4.424503 0.000000 16 H 3.798098 5.192214 5.463682 5.463664 1.098095 17 H 2.340708 4.363947 3.924364 3.924352 1.098728 18 C 3.326519 3.767722 4.284845 3.897177 2.263584 19 H 4.334706 4.482232 5.092352 4.448317 3.210249 20 C 2.788423 2.721054 3.897215 4.284839 2.263575 21 H 3.523511 2.633106 4.448306 5.092312 3.210256 22 O 2.499498 3.184183 4.066261 4.666688 1.424946 23 O 3.418689 4.622481 4.666699 4.066231 1.424944 16 17 18 19 20 16 H 0.000000 17 H 1.799548 0.000000 18 C 3.065852 2.943759 0.000000 19 H 3.852280 3.938902 1.077273 0.000000 20 C 3.065838 2.943753 1.388830 2.212942 0.000000 21 H 3.852293 3.938895 2.212953 2.690481 1.077271 22 O 2.072348 2.075193 2.264791 3.242437 1.392975 23 O 2.072350 2.075194 1.392985 2.082277 2.264785 21 22 23 21 H 0.000000 22 O 2.082273 0.000000 23 O 3.242451 2.296085 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 -2.110594 -0.704002 -0.723632 2 6 0 -2.110587 0.704052 -0.723603 3 6 0 -1.194015 1.364932 0.079500 4 6 0 -0.787406 0.779183 1.416213 5 6 0 -0.787427 -0.779242 1.416189 6 6 0 -1.194060 -1.364934 0.079463 7 1 0 -2.651000 -1.244142 -1.498638 8 1 0 -2.650993 1.244232 -1.498582 9 1 0 -1.089000 2.445099 -0.011543 10 1 0 0.186876 1.184562 1.710458 11 1 0 0.186844 -1.184654 1.710426 12 1 0 -1.089042 -2.445095 -0.011640 13 1 0 -1.499502 -1.141904 2.170542 14 1 0 -1.499476 1.141842 2.170571 15 6 0 2.400326 -0.000018 0.420162 16 1 0 3.484265 -0.000021 0.244409 17 1 0 2.194607 -0.000045 1.499460 18 6 0 0.758158 0.694437 -0.974410 19 1 0 0.505776 1.345272 -1.794918 20 6 0 0.758168 -0.694394 -0.974445 21 1 0 0.505734 -1.345210 -1.794949 22 8 0 1.813716 -1.148044 -0.186792 23 8 0 1.813725 1.148041 -0.186736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093658 1.0139486 0.9497357 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6378901035 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000013 0.002121 0.000000 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665563 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039549 0.000063042 0.000006610 2 6 -0.000042024 -0.000063370 0.000006618 3 6 0.000354016 0.000047094 -0.000025542 4 6 0.000000156 0.000014049 0.000016163 5 6 0.000000124 -0.000014664 0.000017480 6 6 0.000350995 -0.000045978 -0.000026826 7 1 0.000015917 0.000007163 0.000024705 8 1 0.000015667 -0.000007219 0.000024454 9 1 -0.000034819 0.000006098 0.000010733 10 1 -0.000010394 0.000089359 0.000077574 11 1 -0.000010103 -0.000089295 0.000076342 12 1 -0.000033885 -0.000005946 0.000011460 13 1 0.000023832 -0.000003117 -0.000048408 14 1 0.000023713 0.000002897 -0.000048305 15 6 -0.000091202 -0.000000185 -0.000601843 16 1 0.000070998 -0.000000276 -0.000028953 17 1 0.000196683 0.000000012 -0.000113351 18 6 -0.000284649 0.000242088 0.000052133 19 1 0.000051957 -0.000006420 0.000046549 20 6 -0.000280051 -0.000241503 0.000052244 21 1 0.000050845 0.000006114 0.000045277 22 8 -0.000164765 -0.000157458 0.000212863 23 8 -0.000163464 0.000157516 0.000212020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601843 RMS 0.000132864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323021 RMS 0.000061956 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 --- -0.04200 0.00052 0.00119 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01501 Eigenvalues --- 0.01823 0.01977 0.02290 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03319 0.03725 Eigenvalues --- 0.04102 0.04285 0.04726 0.05030 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08226 0.08327 0.08867 0.09325 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18876 0.22983 0.23902 0.25514 Eigenvalues --- 0.26024 0.27568 0.28222 0.29809 0.30386 Eigenvalues --- 0.30983 0.32064 0.33282 0.33971 0.35163 Eigenvalues --- 0.35183 0.36040 0.36144 0.38803 0.38925 Eigenvalues --- 0.40701 0.40969 0.43200 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 -0.56333 -0.56321 0.17309 -0.17305 -0.14708 D94 R24 D85 D87 D5 1 0.14704 0.13290 0.11396 -0.11389 0.10523 RFO step: Lambda0=2.371030865D-06 Lambda=-7.97227498D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185767 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62017 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.61974 -0.00006 0.00000 0.00041 0.00041 2.62015 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R7 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R8 4.37963 0.00024 0.00000 -0.00216 -0.00216 4.37747 R9 2.94500 -0.00014 0.00000 -0.00043 -0.00043 2.94456 R10 2.07021 0.00002 0.00000 0.00004 0.00003 2.07024 R11 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R12 2.86293 -0.00004 0.00000 0.00028 0.00028 2.86321 R13 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R14 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R15 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R16 4.37974 0.00024 0.00000 -0.00258 -0.00258 4.37716 R17 4.42325 0.00003 0.00000 0.01166 0.01166 4.43491 R18 4.42330 0.00003 0.00000 0.01158 0.01158 4.43488 R19 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R20 2.07630 0.00007 0.00000 -0.00015 -0.00015 2.07615 R21 2.69276 -0.00032 0.00000 -0.00113 -0.00113 2.69162 R22 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R23 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R24 2.62451 -0.00015 0.00000 0.00068 0.00068 2.62519 R25 2.63236 -0.00001 0.00000 -0.00019 -0.00019 2.63217 R26 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 R27 2.63234 -0.00001 0.00000 -0.00014 -0.00014 2.63220 A1 2.06774 -0.00002 0.00000 -0.00024 -0.00024 2.06751 A2 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A3 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A4 2.06773 -0.00002 0.00000 -0.00020 -0.00020 2.06753 A5 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A6 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A7 2.09933 0.00002 0.00000 -0.00030 -0.00030 2.09903 A8 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A9 1.72699 0.00007 0.00000 0.00040 0.00040 1.72739 A10 2.01679 -0.00001 0.00000 -0.00039 -0.00039 2.01639 A11 1.63414 -0.00006 0.00000 0.00081 0.00081 1.63495 A12 1.73930 -0.00002 0.00000 0.00045 0.00045 1.73975 A13 1.96776 0.00000 0.00000 -0.00017 -0.00017 1.96758 A14 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A15 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A16 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A17 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90738 A18 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A19 1.96775 0.00000 0.00000 -0.00017 -0.00016 1.96759 A20 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A21 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A22 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A23 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A24 1.84395 0.00003 0.00000 0.00037 0.00038 1.84433 A25 2.09934 0.00002 0.00000 -0.00034 -0.00034 2.09900 A26 2.08077 -0.00001 0.00000 -0.00006 -0.00006 2.08071 A27 1.72696 0.00007 0.00000 0.00049 0.00049 1.72745 A28 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A29 1.63413 -0.00006 0.00000 0.00089 0.00089 1.63502 A30 1.73928 -0.00002 0.00000 0.00047 0.00047 1.73975 A31 2.15478 0.00002 0.00000 0.00104 0.00103 2.15581 A32 2.15476 0.00002 0.00000 0.00105 0.00105 2.15581 A33 1.91989 0.00011 0.00000 0.00080 0.00080 1.92069 A34 1.91579 -0.00001 0.00000 0.00039 0.00039 1.91617 A35 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91616 A36 1.91911 -0.00013 0.00000 -0.00112 -0.00112 1.91800 A37 1.91912 -0.00013 0.00000 -0.00113 -0.00113 1.91799 A38 1.87363 0.00017 0.00000 0.00068 0.00068 1.87431 A39 1.06130 -0.00005 0.00000 -0.00401 -0.00401 1.05729 A40 1.82259 0.00011 0.00000 0.00112 0.00111 1.82370 A41 1.82260 0.00011 0.00000 0.00112 0.00111 1.82371 A42 1.54503 -0.00007 0.00000 -0.00039 -0.00039 1.54463 A43 1.86432 -0.00002 0.00000 -0.00010 -0.00010 1.86422 A44 1.86183 0.00011 0.00000 0.00298 0.00298 1.86481 A45 2.21947 0.00003 0.00000 -0.00098 -0.00098 2.21849 A46 1.99487 -0.00001 0.00000 -0.00013 -0.00013 1.99475 A47 1.90249 -0.00002 0.00000 -0.00023 -0.00024 1.90225 A48 1.86429 -0.00002 0.00000 0.00000 0.00000 1.86429 A49 1.54497 -0.00007 0.00000 -0.00024 -0.00024 1.54473 A50 1.86183 0.00011 0.00000 0.00300 0.00300 1.86483 A51 2.21950 0.00003 0.00000 -0.00105 -0.00105 2.21844 A52 1.90251 -0.00002 0.00000 -0.00029 -0.00029 1.90222 A53 1.99488 -0.00001 0.00000 -0.00017 -0.00017 1.99471 A54 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A55 1.86547 -0.00006 0.00000 -0.00002 -0.00002 1.86545 D1 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D2 2.89925 0.00001 0.00000 0.00071 0.00071 2.89995 D3 -2.89921 -0.00001 0.00000 -0.00078 -0.00078 -2.89999 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.59878 -0.00001 0.00000 0.00141 0.00141 0.60019 D6 -2.99619 0.00000 0.00000 -0.00071 -0.00071 -2.99690 D7 -1.13893 0.00002 0.00000 0.00014 0.00014 -1.13879 D8 -2.78647 0.00000 0.00000 0.00216 0.00216 -2.78431 D9 -0.09826 0.00001 0.00000 0.00004 0.00004 -0.09822 D10 1.75901 0.00003 0.00000 0.00089 0.00089 1.75990 D11 -0.59882 0.00001 0.00000 -0.00128 -0.00128 -0.60010 D12 2.99621 0.00000 0.00000 0.00063 0.00063 2.99685 D13 1.13892 -0.00002 0.00000 -0.00015 -0.00015 1.13877 D14 2.78645 0.00000 0.00000 -0.00209 -0.00209 2.78436 D15 0.09830 -0.00001 0.00000 -0.00018 -0.00018 0.09812 D16 -1.75900 -0.00003 0.00000 -0.00096 -0.00096 -1.75996 D17 0.56718 0.00000 0.00000 0.00122 0.00122 0.56840 D18 2.74854 -0.00001 0.00000 0.00050 0.00050 2.74904 D19 -1.53821 0.00002 0.00000 0.00113 0.00113 -1.53708 D20 -3.01202 0.00001 0.00000 -0.00054 -0.00054 -3.01256 D21 -0.83066 -0.00001 0.00000 -0.00126 -0.00127 -0.83193 D22 1.16577 0.00002 0.00000 -0.00063 -0.00063 1.16514 D23 -1.22291 -0.00005 0.00000 0.00031 0.00031 -1.22260 D24 0.95845 -0.00006 0.00000 -0.00041 -0.00042 0.95804 D25 2.95489 -0.00003 0.00000 0.00022 0.00022 2.95511 D26 1.25775 0.00000 0.00000 -0.00125 -0.00125 1.25649 D27 -0.98632 0.00000 0.00000 -0.00005 -0.00005 -0.98636 D28 -3.01903 -0.00002 0.00000 -0.00118 -0.00118 -3.02021 D29 -2.90604 0.00002 0.00000 -0.00131 -0.00131 -2.90735 D30 1.13308 0.00002 0.00000 -0.00011 -0.00011 1.13298 D31 -0.89963 0.00000 0.00000 -0.00124 -0.00124 -0.90087 D32 -0.86935 -0.00001 0.00000 -0.00146 -0.00146 -0.87082 D33 -3.11342 -0.00001 0.00000 -0.00026 -0.00026 -3.11367 D34 1.13706 -0.00003 0.00000 -0.00139 -0.00139 1.13566 D35 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00006 D36 2.15939 -0.00001 0.00000 0.00012 0.00012 2.15951 D37 -2.08973 0.00001 0.00000 0.00026 0.00026 -2.08947 D38 -2.15940 0.00001 0.00000 0.00001 0.00001 -2.15939 D39 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 D40 2.03407 0.00002 0.00000 0.00020 0.00020 2.03427 D41 2.08972 -0.00001 0.00000 -0.00012 -0.00012 2.08960 D42 -2.03407 -0.00003 0.00000 -0.00007 -0.00007 -2.03414 D43 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00007 D44 -1.77944 0.00005 0.00000 0.00535 0.00535 -1.77409 D45 0.41226 0.00004 0.00000 0.00500 0.00500 0.41726 D46 2.48429 0.00004 0.00000 0.00510 0.00510 2.48938 D47 -0.56716 0.00000 0.00000 -0.00136 -0.00136 -0.56852 D48 3.01198 -0.00001 0.00000 0.00060 0.00060 3.01258 D49 1.22289 0.00005 0.00000 -0.00030 -0.00030 1.22258 D50 -2.74852 0.00001 0.00000 -0.00063 -0.00063 -2.74915 D51 0.83062 0.00001 0.00000 0.00133 0.00133 0.83195 D52 -0.95847 0.00006 0.00000 0.00042 0.00043 -0.95805 D53 1.53823 -0.00002 0.00000 -0.00127 -0.00127 1.53696 D54 -1.16582 -0.00002 0.00000 0.00069 0.00069 -1.16513 D55 -2.95490 0.00003 0.00000 -0.00022 -0.00021 -2.95512 D56 -0.41225 -0.00004 0.00000 -0.00510 -0.00510 -0.41736 D57 1.77944 -0.00005 0.00000 -0.00545 -0.00546 1.77399 D58 -2.48428 -0.00004 0.00000 -0.00521 -0.00521 -2.48949 D59 0.98632 0.00000 0.00000 0.00007 0.00007 0.98638 D60 -1.25775 0.00000 0.00000 0.00128 0.00128 -1.25647 D61 3.01903 0.00002 0.00000 0.00120 0.00120 3.02023 D62 -1.13309 -0.00002 0.00000 0.00013 0.00013 -1.13295 D63 2.90603 -0.00002 0.00000 0.00134 0.00134 2.90738 D64 0.89963 0.00000 0.00000 0.00127 0.00127 0.90090 D65 3.11341 0.00001 0.00000 0.00029 0.00029 3.11370 D66 0.86934 0.00001 0.00000 0.00150 0.00150 0.87084 D67 -1.13706 0.00003 0.00000 0.00142 0.00142 -1.13564 D68 -0.44625 -0.00004 0.00000 -0.00509 -0.00509 -0.45134 D69 1.27609 0.00002 0.00000 -0.00509 -0.00509 1.27100 D70 0.44625 0.00004 0.00000 0.00514 0.00514 0.45139 D71 -1.27607 -0.00002 0.00000 0.00514 0.00514 -1.27093 D72 2.59173 0.00001 0.00000 0.00191 0.00191 2.59364 D73 -2.59173 -0.00001 0.00000 -0.00193 -0.00193 -2.59366 D74 -1.57957 -0.00002 0.00000 0.00218 0.00218 -1.57739 D75 -0.47985 -0.00003 0.00000 -0.00166 -0.00166 -0.48150 D76 0.47984 0.00003 0.00000 0.00166 0.00166 0.48150 D77 1.57957 0.00002 0.00000 -0.00218 -0.00218 1.57739 D78 -2.24090 -0.00002 0.00000 -0.00042 -0.00042 -2.24131 D79 1.92795 -0.00007 0.00000 -0.00094 -0.00094 1.92701 D80 -0.15941 0.00006 0.00000 0.00065 0.00065 -0.15876 D81 2.24090 0.00002 0.00000 0.00039 0.00039 2.24129 D82 -1.92794 0.00007 0.00000 0.00090 0.00090 -1.92704 D83 0.15942 -0.00006 0.00000 -0.00068 -0.00068 0.15873 D84 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D85 1.76734 -0.00010 0.00000 -0.00081 -0.00081 1.76653 D86 -2.00549 -0.00011 0.00000 -0.00337 -0.00337 -2.00886 D87 -1.76742 0.00010 0.00000 0.00105 0.00105 -1.76637 D88 -0.00008 0.00000 0.00000 0.00024 0.00024 0.00016 D89 2.51027 -0.00001 0.00000 -0.00231 -0.00231 2.50795 D90 2.00551 0.00011 0.00000 0.00331 0.00331 2.00881 D91 -2.51034 0.00001 0.00000 0.00250 0.00250 -2.50784 D92 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D93 1.90749 0.00008 0.00000 0.00184 0.00184 1.90932 D94 -2.69898 0.00005 0.00000 0.00279 0.00279 -2.69620 D95 -0.09963 0.00005 0.00000 0.00051 0.00051 -0.09911 D96 -1.90748 -0.00008 0.00000 -0.00184 -0.00184 -1.90933 D97 0.09961 -0.00005 0.00000 -0.00042 -0.00042 0.09918 D98 2.69905 -0.00005 0.00000 -0.00297 -0.00297 2.69608 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009801 0.001800 NO RMS Displacement 0.001857 0.001200 NO Predicted change in Energy=-2.800541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118863 0.703850 -0.656679 2 6 0 2.118862 -0.703940 -0.656637 3 6 0 1.176473 -1.364671 0.116526 4 6 0 0.728278 -0.779091 1.440107 5 6 0 0.728298 0.779104 1.440066 6 6 0 1.176427 1.364609 0.116420 7 1 0 2.684611 1.244261 -1.413175 8 1 0 2.684610 -1.244394 -1.413102 9 1 0 1.074742 -2.444917 0.022679 10 1 0 -0.255032 -1.183637 1.703962 11 1 0 -0.254986 1.183686 1.703957 12 1 0 1.074727 2.444855 0.022545 13 1 0 1.416597 1.142042 2.215986 14 1 0 1.416517 -1.142003 2.216097 15 6 0 -2.430341 0.000073 0.335778 16 1 0 -3.507371 0.000091 0.122182 17 1 0 -2.261697 0.000083 1.421408 18 6 0 -0.739983 -0.694590 -0.998892 19 1 0 -0.460396 -1.344589 -1.811215 20 6 0 -0.739914 0.694600 -0.998899 21 1 0 -0.460384 1.344522 -1.811309 22 8 0 -1.822726 1.147894 -0.249091 23 8 0 -1.822781 -1.147806 -0.249048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400985 1.386522 0.000000 4 C 2.920507 2.517083 1.515141 0.000000 5 C 2.517077 2.920488 2.558982 1.558195 0.000000 6 C 1.386532 2.400978 2.729280 2.558991 1.515148 7 H 1.088301 2.165157 3.379495 4.007794 3.490632 8 H 2.165156 1.088302 2.151443 3.490637 4.007776 9 H 3.386215 2.140714 1.089076 2.214524 3.538830 10 H 3.843256 3.381998 2.145212 1.095525 2.211092 11 H 3.382012 3.843265 3.326130 2.211090 1.095523 12 H 2.140716 3.386210 3.812044 3.538833 2.214521 13 H 2.989548 3.486085 3.278568 2.183237 1.098878 14 H 3.486159 2.989613 2.124947 1.098880 2.183236 15 C 4.709091 4.709115 3.862604 3.435624 3.435598 16 H 5.723322 5.723348 4.878627 4.503862 4.503839 17 H 4.899290 4.899307 3.922536 3.089888 3.089868 18 C 3.200898 2.879274 2.316456 2.848096 3.205641 19 H 3.490220 2.897594 2.529018 3.507682 4.061267 20 C 2.879203 3.200884 3.026105 3.205637 2.848041 21 H 2.897610 3.490268 3.706154 4.061324 3.507719 22 O 3.987409 4.373956 3.929613 3.615838 3.081716 23 O 4.373940 3.987442 3.029224 3.081736 3.615811 6 7 8 9 10 6 C 0.000000 7 H 2.151456 0.000000 8 H 3.379489 2.488655 0.000000 9 H 3.812035 4.273568 2.468684 0.000000 10 H 3.326096 4.924706 4.285006 2.487135 0.000000 11 H 2.145215 4.285022 4.924719 4.214455 2.367323 12 H 1.089077 2.468694 4.273566 4.889772 4.214425 13 H 2.124946 3.845662 4.524734 4.218262 2.909518 14 H 3.278625 4.524812 3.845729 2.574000 1.748740 15 C 3.862493 5.547033 5.547072 4.285045 2.829322 16 H 4.878514 6.499686 6.499728 5.194585 3.805383 17 H 3.922451 5.835135 5.835163 4.366497 2.346856 18 C 3.026028 3.957097 3.493092 2.720382 2.789223 19 H 3.706038 4.092878 3.171687 2.632592 3.524847 20 C 2.316293 3.493011 3.957099 3.767382 3.326912 21 H 2.528970 3.171680 4.092926 4.481068 4.334845 22 O 3.029106 4.656229 5.233932 4.623577 3.421712 23 O 3.929509 5.233905 4.656278 3.186215 2.504669 11 12 13 14 15 11 H 0.000000 12 H 2.487133 0.000000 13 H 1.748742 2.573982 0.000000 14 H 2.909473 4.218298 2.284045 0.000000 15 C 2.829315 4.284924 4.431502 4.431506 0.000000 16 H 3.805380 5.194460 5.471154 5.471154 1.098006 17 H 2.346836 4.366400 3.932591 3.932575 1.098651 18 C 3.326941 3.767310 4.284799 3.897027 2.263010 19 H 4.334836 4.480978 5.091639 4.447818 3.209109 20 C 2.789228 2.720233 3.896952 4.284799 2.263024 21 H 3.524933 2.632550 4.447826 5.091714 3.209090 22 O 2.504693 3.186083 4.070609 4.670489 1.424346 23 O 3.421706 4.623476 4.670479 4.070629 1.424352 16 17 18 19 20 16 H 0.000000 17 H 1.799915 0.000000 18 C 3.065587 2.942115 0.000000 19 H 3.851005 3.937345 1.077282 0.000000 20 C 3.065613 2.942119 1.389190 2.212754 0.000000 21 H 3.850975 3.937347 2.212730 2.689111 1.077286 22 O 2.072034 2.073821 2.264792 3.241704 1.392899 23 O 2.072033 2.073819 1.392883 2.082110 2.264804 21 22 23 21 H 0.000000 22 O 2.082105 0.000000 23 O 3.241679 2.295700 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 -2.110175 -0.703979 -0.725714 2 6 0 -2.110222 0.703811 -0.725792 3 6 0 -1.194350 1.364642 0.078524 4 6 0 -0.790833 0.779190 1.416459 5 6 0 -0.790799 -0.779004 1.416551 6 6 0 -1.194208 -1.364637 0.078654 7 1 0 -2.650183 -1.244474 -1.500734 8 1 0 -2.650267 1.244181 -1.500875 9 1 0 -1.089560 2.444884 -0.011947 10 1 0 0.183049 1.183794 1.713150 11 1 0 0.183082 -1.183529 1.713347 12 1 0 -1.089377 -2.444888 -0.011660 13 1 0 -1.504754 -1.141902 2.168952 14 1 0 -1.504754 1.142143 2.168869 15 6 0 2.403114 0.000048 0.418886 16 1 0 3.486709 0.000051 0.241577 17 1 0 2.198109 0.000123 1.498241 18 6 0 0.758504 0.694536 -0.971853 19 1 0 0.506331 1.344456 -1.793163 20 6 0 0.758482 -0.694654 -0.971744 21 1 0 0.506411 -1.344655 -1.793026 22 8 0 1.815520 -1.147845 -0.185958 23 8 0 1.815496 1.147856 -0.186111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100643 1.0129599 0.9488561 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5606462272 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000347 -0.000010 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668684 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035186 0.000052880 0.000005236 2 6 -0.000031329 -0.000052314 0.000003923 3 6 0.000101100 0.000009738 0.000022820 4 6 -0.000006083 -0.000002093 -0.000034546 5 6 -0.000006445 0.000002392 -0.000036079 6 6 0.000106220 -0.000010870 0.000023858 7 1 0.000004864 0.000004495 0.000008028 8 1 0.000004976 -0.000004326 0.000008195 9 1 -0.000027462 0.000005700 -0.000013727 10 1 0.000004031 0.000010495 0.000046243 11 1 0.000003445 -0.000010355 0.000046821 12 1 -0.000028888 -0.000005900 -0.000014467 13 1 0.000012162 0.000000376 -0.000006329 14 1 0.000011887 -0.000000283 -0.000006376 15 6 -0.000095901 0.000000195 -0.000003409 16 1 0.000003212 0.000000267 -0.000014678 17 1 0.000016370 -0.000000063 0.000010699 18 6 -0.000050257 0.000130305 -0.000033044 19 1 0.000022413 -0.000017781 0.000030982 20 6 -0.000057671 -0.000130917 -0.000035899 21 1 0.000024201 0.000017698 0.000032392 22 8 0.000012873 0.000070228 -0.000019906 23 8 0.000011470 -0.000069867 -0.000020739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130917 RMS 0.000039423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049682 RMS 0.000012900 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 --- -0.04018 0.00052 0.00103 0.00208 0.00370 Eigenvalues --- 0.00461 0.01368 0.01438 0.01479 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02508 Eigenvalues --- 0.02906 0.03107 0.03310 0.03319 0.03725 Eigenvalues --- 0.04103 0.04284 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08226 0.08323 0.08875 0.09332 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16190 Eigenvalues --- 0.16905 0.18893 0.23026 0.23902 0.25515 Eigenvalues --- 0.26021 0.27565 0.28222 0.29801 0.30386 Eigenvalues --- 0.30982 0.32062 0.33286 0.33981 0.35163 Eigenvalues --- 0.35184 0.36040 0.36144 0.38803 0.38924 Eigenvalues --- 0.40701 0.40976 0.43193 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D94 1 -0.56725 -0.56595 -0.16962 0.16905 0.14631 D98 R24 D87 D85 D11 1 -0.14576 0.13202 -0.11828 0.11754 -0.10481 RFO step: Lambda0=2.263413983D-07 Lambda=-9.97277206D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117682 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R2 2.62017 -0.00004 0.00000 0.00012 0.00012 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62015 -0.00004 0.00000 0.00023 0.00023 2.62038 R5 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R6 2.86320 -0.00001 0.00000 -0.00002 -0.00002 2.86318 R7 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R8 4.37747 0.00004 0.00000 -0.00258 -0.00258 4.37489 R9 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R10 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R11 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R12 2.86321 -0.00001 0.00000 -0.00010 -0.00010 2.86312 R13 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R14 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R15 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R16 4.37716 0.00004 0.00000 -0.00077 -0.00077 4.37639 R17 4.43491 0.00002 0.00000 0.00870 0.00870 4.44361 R18 4.43488 0.00001 0.00000 0.00864 0.00864 4.44352 R19 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R20 2.07615 0.00005 0.00000 0.00002 0.00002 2.07616 R21 2.69162 0.00003 0.00000 0.00037 0.00037 2.69199 R22 2.69163 0.00003 0.00000 0.00031 0.00030 2.69194 R23 2.03577 -0.00001 0.00000 0.00000 0.00000 2.03577 R24 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R25 2.63217 0.00002 0.00000 0.00015 0.00015 2.63231 R26 2.03578 -0.00001 0.00000 -0.00005 -0.00005 2.03573 R27 2.63220 0.00002 0.00000 -0.00004 -0.00004 2.63215 A1 2.06751 0.00000 0.00000 -0.00005 -0.00005 2.06746 A2 2.09046 0.00000 0.00000 0.00008 0.00008 2.09053 A3 2.09935 0.00000 0.00000 0.00001 0.00001 2.09936 A4 2.06753 0.00000 0.00000 -0.00018 -0.00018 2.06735 A5 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A6 2.09934 0.00000 0.00000 0.00007 0.00007 2.09941 A7 2.09903 0.00000 0.00000 -0.00043 -0.00043 2.09860 A8 2.08072 0.00000 0.00000 0.00011 0.00011 2.08083 A9 1.72739 0.00000 0.00000 0.00012 0.00012 1.72752 A10 2.01639 0.00000 0.00000 -0.00001 -0.00001 2.01638 A11 1.63495 0.00000 0.00000 0.00112 0.00112 1.63607 A12 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A13 1.96758 0.00000 0.00000 -0.00005 -0.00005 1.96754 A14 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A15 1.87966 -0.00001 0.00000 -0.00029 -0.00029 1.87937 A16 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A17 1.90738 0.00000 0.00000 -0.00010 -0.00010 1.90728 A18 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A19 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A20 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A21 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A22 1.91048 0.00001 0.00000 0.00062 0.00063 1.91111 A23 1.87965 -0.00001 0.00000 -0.00022 -0.00022 1.87943 A24 1.84433 0.00000 0.00000 -0.00009 -0.00009 1.84423 A25 2.09900 0.00000 0.00000 -0.00024 -0.00024 2.09876 A26 2.08071 0.00000 0.00000 0.00018 0.00018 2.08089 A27 1.72745 0.00000 0.00000 -0.00024 -0.00023 1.72722 A28 2.01638 0.00000 0.00000 0.00007 0.00007 2.01645 A29 1.63502 0.00000 0.00000 0.00072 0.00072 1.63573 A30 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A31 2.15581 0.00001 0.00000 -0.00002 -0.00002 2.15579 A32 2.15581 0.00001 0.00000 0.00009 0.00009 2.15590 A33 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A34 1.91617 0.00000 0.00000 -0.00004 -0.00004 1.91613 A35 1.91616 0.00000 0.00000 0.00000 0.00000 1.91617 A36 1.91800 -0.00001 0.00000 -0.00012 -0.00012 1.91787 A37 1.91799 -0.00001 0.00000 -0.00006 -0.00006 1.91792 A38 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A39 1.05729 -0.00001 0.00000 -0.00244 -0.00244 1.05485 A40 1.82370 0.00001 0.00000 -0.00011 -0.00011 1.82358 A41 1.82371 0.00001 0.00000 -0.00021 -0.00021 1.82350 A42 1.54463 -0.00002 0.00000 -0.00022 -0.00022 1.54441 A43 1.86422 0.00000 0.00000 0.00026 0.00026 1.86448 A44 1.86481 0.00000 0.00000 0.00079 0.00078 1.86560 A45 2.21849 0.00001 0.00000 -0.00017 -0.00017 2.21832 A46 1.99475 -0.00002 0.00000 -0.00030 -0.00030 1.99444 A47 1.90225 0.00002 0.00000 0.00000 0.00000 1.90225 A48 1.86429 0.00000 0.00000 -0.00014 -0.00014 1.86415 A49 1.54473 -0.00002 0.00000 -0.00081 -0.00081 1.54392 A50 1.86483 0.00000 0.00000 0.00069 0.00069 1.86552 A51 2.21844 0.00001 0.00000 0.00013 0.00013 2.21857 A52 1.90222 0.00002 0.00000 0.00019 0.00019 1.90241 A53 1.99471 -0.00002 0.00000 -0.00011 -0.00011 1.99460 A54 1.86546 -0.00002 0.00000 -0.00001 -0.00001 1.86544 A55 1.86545 -0.00001 0.00000 0.00002 0.00002 1.86547 D1 -0.00004 0.00000 0.00000 0.00024 0.00024 0.00020 D2 2.89995 0.00000 0.00000 0.00019 0.00019 2.90014 D3 -2.89999 0.00000 0.00000 0.00005 0.00005 -2.89994 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.60019 0.00000 0.00000 0.00067 0.00067 0.60086 D6 -2.99690 0.00001 0.00000 0.00072 0.00072 -2.99618 D7 -1.13879 0.00000 0.00000 0.00003 0.00003 -1.13875 D8 -2.78431 0.00000 0.00000 0.00087 0.00087 -2.78344 D9 -0.09822 0.00001 0.00000 0.00091 0.00091 -0.09731 D10 1.75990 0.00000 0.00000 0.00023 0.00023 1.76012 D11 -0.60010 0.00000 0.00000 -0.00123 -0.00123 -0.60133 D12 2.99685 -0.00001 0.00000 -0.00040 -0.00040 2.99644 D13 1.13877 0.00000 0.00000 0.00006 0.00006 1.13883 D14 2.78436 0.00000 0.00000 -0.00118 -0.00118 2.78318 D15 0.09812 -0.00001 0.00000 -0.00035 -0.00035 0.09777 D16 -1.75996 0.00000 0.00000 0.00011 0.00011 -1.75984 D17 0.56840 0.00000 0.00000 0.00130 0.00130 0.56970 D18 2.74904 0.00000 0.00000 0.00155 0.00154 2.75058 D19 -1.53708 0.00000 0.00000 0.00165 0.00165 -1.53542 D20 -3.01256 0.00001 0.00000 0.00054 0.00054 -3.01202 D21 -0.83193 0.00001 0.00000 0.00079 0.00079 -0.83114 D22 1.16514 0.00001 0.00000 0.00090 0.00090 1.16604 D23 -1.22260 0.00000 0.00000 0.00056 0.00056 -1.22204 D24 0.95804 0.00000 0.00000 0.00080 0.00080 0.95884 D25 2.95511 0.00000 0.00000 0.00091 0.00091 2.95602 D26 1.25649 0.00000 0.00000 -0.00038 -0.00038 1.25611 D27 -0.98636 0.00000 0.00000 -0.00017 -0.00017 -0.98654 D28 -3.02021 -0.00002 0.00000 -0.00068 -0.00068 -3.02089 D29 -2.90735 0.00001 0.00000 -0.00055 -0.00055 -2.90790 D30 1.13298 0.00000 0.00000 -0.00034 -0.00035 1.13263 D31 -0.90087 -0.00002 0.00000 -0.00085 -0.00085 -0.90172 D32 -0.87082 0.00001 0.00000 -0.00039 -0.00039 -0.87121 D33 -3.11367 0.00000 0.00000 -0.00018 -0.00018 -3.11386 D34 1.13566 -0.00002 0.00000 -0.00069 -0.00069 1.13497 D35 0.00006 0.00000 0.00000 -0.00042 -0.00042 -0.00036 D36 2.15951 0.00001 0.00000 0.00025 0.00025 2.15976 D37 -2.08947 0.00001 0.00000 -0.00002 -0.00002 -2.08949 D38 -2.15939 -0.00001 0.00000 -0.00110 -0.00110 -2.16049 D39 0.00006 0.00000 0.00000 -0.00043 -0.00043 -0.00037 D40 2.03427 0.00000 0.00000 -0.00070 -0.00070 2.03356 D41 2.08960 -0.00001 0.00000 -0.00088 -0.00088 2.08872 D42 -2.03414 0.00000 0.00000 -0.00022 -0.00022 -2.03435 D43 0.00007 0.00000 0.00000 -0.00048 -0.00048 -0.00042 D44 -1.77409 0.00001 0.00000 0.00366 0.00366 -1.77043 D45 0.41726 0.00001 0.00000 0.00395 0.00395 0.42121 D46 2.48938 0.00001 0.00000 0.00371 0.00371 2.49310 D47 -0.56852 0.00000 0.00000 -0.00052 -0.00052 -0.56904 D48 3.01258 -0.00001 0.00000 -0.00059 -0.00059 3.01199 D49 1.22258 0.00000 0.00000 -0.00041 -0.00041 1.22218 D50 -2.74915 0.00000 0.00000 -0.00076 -0.00076 -2.74992 D51 0.83195 -0.00001 0.00000 -0.00083 -0.00083 0.83111 D52 -0.95805 0.00000 0.00000 -0.00065 -0.00065 -0.95869 D53 1.53696 0.00000 0.00000 -0.00086 -0.00086 1.53610 D54 -1.16513 -0.00001 0.00000 -0.00093 -0.00093 -1.16605 D55 -2.95512 0.00000 0.00000 -0.00074 -0.00074 -2.95586 D56 -0.41736 -0.00001 0.00000 -0.00329 -0.00329 -0.42065 D57 1.77399 -0.00001 0.00000 -0.00302 -0.00302 1.77097 D58 -2.48949 -0.00001 0.00000 -0.00302 -0.00302 -2.49251 D59 0.98638 0.00000 0.00000 0.00009 0.00009 0.98647 D60 -1.25647 0.00000 0.00000 0.00028 0.00028 -1.25619 D61 3.02023 0.00002 0.00000 0.00058 0.00058 3.02081 D62 -1.13295 0.00000 0.00000 0.00022 0.00022 -1.13274 D63 2.90738 -0.00001 0.00000 0.00041 0.00041 2.90778 D64 0.90090 0.00002 0.00000 0.00070 0.00070 0.90160 D65 3.11370 0.00000 0.00000 0.00006 0.00006 3.11376 D66 0.87084 -0.00001 0.00000 0.00025 0.00025 0.87109 D67 -1.13564 0.00002 0.00000 0.00055 0.00055 -1.13509 D68 -0.45134 -0.00001 0.00000 -0.00379 -0.00379 -0.45513 D69 1.27100 -0.00001 0.00000 -0.00440 -0.00440 1.26660 D70 0.45139 0.00001 0.00000 0.00350 0.00350 0.45488 D71 -1.27093 0.00001 0.00000 0.00394 0.00394 -1.26699 D72 2.59364 0.00000 0.00000 0.00134 0.00134 2.59498 D73 -2.59366 0.00000 0.00000 -0.00126 -0.00126 -2.59491 D74 -1.57739 0.00001 0.00000 0.00135 0.00135 -1.57605 D75 -0.48150 0.00001 0.00000 -0.00125 -0.00125 -0.48276 D76 0.48150 -0.00001 0.00000 0.00124 0.00124 0.48274 D77 1.57739 -0.00001 0.00000 -0.00136 -0.00136 1.57603 D78 -2.24131 0.00000 0.00000 0.00116 0.00116 -2.24015 D79 1.92701 -0.00002 0.00000 0.00100 0.00100 1.92801 D80 -0.15876 0.00000 0.00000 0.00114 0.00114 -0.15762 D81 2.24129 0.00000 0.00000 -0.00104 -0.00104 2.24025 D82 -1.92704 0.00002 0.00000 -0.00081 -0.00081 -1.92785 D83 0.15873 0.00000 0.00000 -0.00099 -0.00099 0.15775 D84 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D85 1.76653 -0.00002 0.00000 -0.00112 -0.00112 1.76541 D86 -2.00886 -0.00001 0.00000 -0.00080 -0.00080 -2.00966 D87 -1.76637 0.00002 0.00000 0.00017 0.00017 -1.76620 D88 0.00016 0.00000 0.00000 -0.00097 -0.00097 -0.00080 D89 2.50795 0.00001 0.00000 -0.00065 -0.00065 2.50731 D90 2.00881 0.00001 0.00000 0.00107 0.00107 2.00988 D91 -2.50784 -0.00001 0.00000 -0.00007 -0.00007 -2.50791 D92 -0.00004 0.00000 0.00000 0.00025 0.00025 0.00021 D93 1.90932 0.00001 0.00000 0.00117 0.00117 1.91049 D94 -2.69620 -0.00002 0.00000 0.00119 0.00119 -2.69500 D95 -0.09911 0.00000 0.00000 0.00046 0.00046 -0.09865 D96 -1.90933 -0.00001 0.00000 -0.00114 -0.00114 -1.91047 D97 0.09918 0.00000 0.00000 -0.00086 -0.00086 0.09832 D98 2.69608 0.00002 0.00000 -0.00051 -0.00051 2.69558 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006548 0.001800 NO RMS Displacement 0.001177 0.001200 YES Predicted change in Energy=-3.854655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118481 0.703813 -0.656894 2 6 0 2.118358 -0.703943 -0.656921 3 6 0 1.175784 -1.364467 0.116417 4 6 0 0.729387 -0.778990 1.440640 5 6 0 0.729395 0.779168 1.440632 6 6 0 1.176266 1.364584 0.116581 7 1 0 2.684161 1.244284 -1.413397 8 1 0 2.683936 -1.244498 -1.413433 9 1 0 1.073453 -2.444640 0.022454 10 1 0 -0.253447 -1.183397 1.706516 11 1 0 -0.253537 1.183602 1.706138 12 1 0 1.073987 2.444746 0.022466 13 1 0 1.418772 1.141981 2.215678 14 1 0 1.419077 -1.141808 2.215396 15 6 0 -2.431914 -0.000054 0.334417 16 1 0 -3.508520 -0.000064 0.118717 17 1 0 -2.265154 0.000031 1.420346 18 6 0 -0.739614 -0.694685 -0.998168 19 1 0 -0.459810 -1.344567 -1.810509 20 6 0 -0.739808 0.694532 -0.998321 21 1 0 -0.459592 1.344519 -1.810410 22 8 0 -1.823154 1.147940 -0.249397 23 8 0 -1.823112 -1.148050 -0.249282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400931 1.386646 0.000000 4 C 2.920263 2.516870 1.515131 0.000000 5 C 2.516914 2.920370 2.558902 1.558158 0.000000 6 C 1.386597 2.400968 2.729051 2.558856 1.515096 7 H 1.088301 2.165174 3.379513 4.007531 3.490405 8 H 2.165180 1.088297 2.151593 3.490371 4.007635 9 H 3.386200 2.140887 1.089070 2.214503 3.538720 10 H 3.843606 3.382479 2.145671 1.095535 2.210957 11 H 3.382394 3.843535 3.326083 2.210972 1.095544 12 H 2.140875 3.386225 3.811731 3.538706 2.214517 13 H 2.988855 3.485495 3.278448 2.183132 1.098895 14 H 3.485044 2.988465 2.124731 1.098889 2.183133 15 C 4.710013 4.709903 3.863242 3.438647 3.438717 16 H 5.723648 5.723531 4.878965 4.507112 4.507170 17 H 4.901682 4.901611 3.924556 3.094278 3.094315 18 C 3.200151 2.878287 2.315093 2.848308 3.205928 19 H 3.489165 2.896224 2.527570 3.507711 4.061327 20 C 2.878624 3.200219 3.025163 3.205984 2.848545 21 H 2.896129 3.488920 3.704824 4.061070 3.507504 22 O 3.987454 4.373907 3.929330 3.617285 3.083455 23 O 4.373979 3.987302 3.028853 3.083390 3.617356 6 7 8 9 10 6 C 0.000000 7 H 2.151524 0.000000 8 H 3.379545 2.488782 0.000000 9 H 3.811774 4.273664 2.468960 0.000000 10 H 3.326286 4.925143 4.285561 2.487461 0.000000 11 H 2.145642 4.285470 4.925053 4.214242 2.366999 12 H 1.089067 2.468902 4.273671 4.889386 4.214442 13 H 2.124751 3.844718 4.523977 4.218213 2.909114 14 H 3.278107 4.523495 3.844322 2.574067 1.748721 15 C 3.863762 5.547744 5.547571 4.284964 2.833492 16 H 4.879496 6.499621 6.499431 5.194198 3.810103 17 H 3.924943 5.837293 5.837178 4.367701 2.351459 18 C 3.025534 3.956545 3.492196 2.718681 2.791150 19 H 3.705391 4.091993 3.170303 2.630743 3.526759 20 C 2.315884 3.492575 3.956537 3.766205 3.328559 21 H 2.527792 3.170308 4.091744 4.479659 4.336084 22 O 3.029421 4.656186 5.233794 4.622863 3.424136 23 O 3.929816 5.233921 4.655967 3.185134 2.508036 11 12 13 14 15 11 H 0.000000 12 H 2.487479 0.000000 13 H 1.748709 2.574151 0.000000 14 H 2.909384 4.217985 2.283789 0.000000 15 C 2.833370 4.285523 4.435220 4.435293 0.000000 16 H 3.809971 5.194779 5.475374 5.475478 1.098001 17 H 2.351408 4.368130 3.938009 3.938205 1.098659 18 C 3.328289 3.766546 4.284948 3.897033 2.263222 19 H 4.336011 4.480092 5.091382 4.447386 3.208990 20 C 2.791011 2.719395 3.897367 4.284963 2.263153 21 H 3.526253 2.630931 4.447320 5.091005 3.209082 22 O 2.507804 3.185756 4.072679 4.672281 1.424541 23 O 3.424008 4.623333 4.672267 4.072649 1.424513 16 17 18 19 20 16 H 0.000000 17 H 1.800055 0.000000 18 C 3.065415 2.942637 0.000000 19 H 3.850224 3.937719 1.077281 0.000000 20 C 3.065289 2.942611 1.389217 2.212685 0.000000 21 H 3.850375 3.937700 2.212804 2.689086 1.077261 22 O 2.072167 2.073909 2.264947 3.241661 1.392876 23 O 2.072171 2.073921 1.392960 2.081980 2.264887 21 22 23 21 H 0.000000 22 O 2.081995 0.000000 23 O 3.241790 2.295989 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 -2.109669 -0.703500 -0.726991 2 6 0 -2.109457 0.704257 -0.726639 3 6 0 -1.193661 1.364509 0.078451 4 6 0 -0.792548 0.778652 1.416921 5 6 0 -0.792653 -0.779506 1.416499 6 6 0 -1.194318 -1.364542 0.077875 7 1 0 -2.649354 -1.243731 -1.502419 8 1 0 -2.648972 1.245051 -1.501786 9 1 0 -1.088129 2.444699 -0.011694 10 1 0 0.180710 1.182918 1.716143 11 1 0 0.180666 -1.184081 1.715139 12 1 0 -1.088968 -2.444686 -0.012998 13 1 0 -1.507988 -1.142474 2.167579 14 1 0 -1.508140 1.141315 2.167894 15 6 0 2.404463 -0.000219 0.418535 16 1 0 3.487775 -0.000229 0.239538 17 1 0 2.200904 -0.000578 1.498172 18 6 0 0.758458 0.694884 -0.970592 19 1 0 0.506456 1.345000 -1.791797 20 6 0 0.758571 -0.694333 -0.971107 21 1 0 0.506067 -1.344086 -1.792420 22 8 0 1.815818 -1.148015 -0.185929 23 8 0 1.815915 1.147974 -0.185206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100517 1.0126928 0.9486274 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5224657195 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000179 0.000192 0.000042 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668961 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011865 -0.000013092 -0.000006104 2 6 -0.000008169 0.000010061 -0.000001384 3 6 -0.000000365 0.000012247 0.000001162 4 6 0.000006618 -0.000006771 0.000008078 5 6 0.000007228 0.000005022 0.000015817 6 6 -0.000024798 -0.000005951 -0.000005328 7 1 0.000000307 -0.000001214 -0.000000549 8 1 -0.000000524 0.000000534 -0.000001467 9 1 -0.000000717 0.000000262 -0.000005918 10 1 -0.000011148 -0.000005605 -0.000008366 11 1 -0.000007581 0.000005088 -0.000010437 12 1 0.000006025 0.000000993 -0.000001805 13 1 -0.000003736 -0.000001623 0.000000794 14 1 -0.000003301 0.000001155 0.000001623 15 6 0.000045839 -0.000001128 -0.000040082 16 1 0.000001080 -0.000001308 -0.000003437 17 1 0.000010244 0.000000048 -0.000003848 18 6 -0.000015144 -0.000029325 0.000008865 19 1 0.000001621 -0.000002002 0.000002120 20 6 0.000020626 0.000031940 0.000021139 21 1 -0.000007122 0.000001989 -0.000005487 22 8 -0.000018205 -0.000053610 0.000015964 23 8 -0.000010644 0.000052291 0.000018648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053610 RMS 0.000015236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045612 RMS 0.000006295 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 --- -0.03931 0.00054 0.00117 0.00209 0.00369 Eigenvalues --- 0.00513 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03312 0.03319 0.03725 Eigenvalues --- 0.04110 0.04284 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05463 0.06154 0.06462 Eigenvalues --- 0.08226 0.08331 0.08876 0.09338 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16201 Eigenvalues --- 0.16906 0.18894 0.23008 0.23903 0.25516 Eigenvalues --- 0.26020 0.27563 0.28223 0.29803 0.30386 Eigenvalues --- 0.30981 0.32064 0.33287 0.33981 0.35163 Eigenvalues --- 0.35184 0.36040 0.36145 0.38803 0.38924 Eigenvalues --- 0.40702 0.40975 0.43195 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D94 1 -0.56645 -0.56353 -0.17222 0.17116 0.14901 D98 R24 D87 D85 D11 1 -0.14800 0.13153 -0.11629 0.11506 -0.10623 RFO step: Lambda0=1.144607954D-08 Lambda=-1.04035705D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038096 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62029 0.00001 0.00000 0.00011 0.00011 2.62040 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R4 2.62038 0.00000 0.00000 -0.00018 -0.00018 2.62020 R5 2.05658 0.00000 0.00000 0.00001 0.00001 2.05660 R6 2.86318 0.00000 0.00000 -0.00009 -0.00009 2.86309 R7 2.05804 0.00000 0.00000 -0.00001 -0.00001 2.05804 R8 4.37489 -0.00001 0.00000 0.00259 0.00259 4.37748 R9 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R10 2.07026 0.00000 0.00000 0.00004 0.00004 2.07030 R11 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R12 2.86312 0.00000 0.00000 0.00012 0.00012 2.86323 R13 2.07028 0.00000 0.00000 -0.00001 -0.00001 2.07027 R14 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R15 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R16 4.37639 -0.00001 0.00000 -0.00211 -0.00211 4.37427 R17 4.44361 -0.00001 0.00000 -0.00158 -0.00158 4.44204 R18 4.44352 0.00000 0.00000 -0.00130 -0.00130 4.44221 R19 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R20 2.07616 0.00000 0.00000 0.00001 0.00001 2.07617 R21 2.69199 -0.00004 0.00000 -0.00026 -0.00026 2.69173 R22 2.69194 -0.00005 0.00000 -0.00010 -0.00010 2.69184 R23 2.03577 0.00000 0.00000 -0.00006 -0.00006 2.03571 R24 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R25 2.63231 -0.00002 0.00000 -0.00029 -0.00029 2.63202 R26 2.03573 0.00000 0.00000 0.00006 0.00006 2.03578 R27 2.63215 -0.00001 0.00000 0.00021 0.00021 2.63237 A1 2.06746 0.00000 0.00000 -0.00017 -0.00017 2.06729 A2 2.09053 0.00000 0.00000 0.00002 0.00002 2.09056 A3 2.09936 0.00000 0.00000 0.00007 0.00007 2.09944 A4 2.06735 0.00000 0.00000 0.00018 0.00018 2.06753 A5 2.09055 0.00000 0.00000 -0.00003 -0.00003 2.09052 A6 2.09941 0.00000 0.00000 -0.00008 -0.00008 2.09933 A7 2.09860 0.00000 0.00000 0.00034 0.00034 2.09894 A8 2.08083 0.00000 0.00000 0.00005 0.00005 2.08088 A9 1.72752 0.00000 0.00000 -0.00049 -0.00049 1.72702 A10 2.01638 0.00000 0.00000 0.00013 0.00013 2.01651 A11 1.63607 0.00000 0.00000 -0.00064 -0.00064 1.63543 A12 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A13 1.96754 0.00000 0.00000 -0.00004 -0.00004 1.96750 A14 1.91111 -0.00001 0.00000 -0.00009 -0.00009 1.91102 A15 1.87937 0.00000 0.00000 0.00015 0.00015 1.87952 A16 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A17 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A18 1.84427 0.00000 0.00000 -0.00004 -0.00004 1.84423 A19 1.96752 0.00000 0.00000 0.00002 0.00002 1.96754 A20 1.94890 0.00000 0.00000 0.00000 0.00000 1.94890 A21 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A22 1.91111 -0.00001 0.00000 -0.00008 -0.00008 1.91103 A23 1.87943 0.00000 0.00000 -0.00005 -0.00005 1.87939 A24 1.84423 0.00000 0.00000 0.00007 0.00007 1.84431 A25 2.09876 0.00000 0.00000 -0.00017 -0.00017 2.09859 A26 2.08089 0.00000 0.00000 -0.00012 -0.00012 2.08076 A27 1.72722 0.00000 0.00000 0.00045 0.00045 1.72767 A28 2.01645 0.00000 0.00000 -0.00010 -0.00010 2.01635 A29 1.63573 0.00000 0.00000 0.00041 0.00041 1.63615 A30 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A31 2.15579 -0.00001 0.00000 0.00011 0.00011 2.15590 A32 2.15590 -0.00001 0.00000 -0.00023 -0.00023 2.15567 A33 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A34 1.91613 0.00000 0.00000 0.00007 0.00007 1.91619 A35 1.91617 0.00000 0.00000 -0.00006 -0.00006 1.91611 A36 1.91787 0.00000 0.00000 0.00007 0.00007 1.91794 A37 1.91792 0.00000 0.00000 -0.00009 -0.00009 1.91783 A38 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A39 1.05485 0.00001 0.00000 0.00041 0.00041 1.05526 A40 1.82358 0.00000 0.00000 0.00005 0.00005 1.82363 A41 1.82350 0.00000 0.00000 0.00031 0.00031 1.82381 A42 1.54441 0.00000 0.00000 -0.00080 -0.00080 1.54362 A43 1.86448 0.00000 0.00000 -0.00054 -0.00054 1.86394 A44 1.86560 0.00001 0.00000 -0.00014 -0.00014 1.86546 A45 2.21832 0.00000 0.00000 0.00047 0.00047 2.21880 A46 1.99444 0.00000 0.00000 0.00026 0.00026 1.99470 A47 1.90225 -0.00001 0.00000 0.00020 0.00020 1.90245 A48 1.86415 0.00000 0.00000 0.00051 0.00051 1.86465 A49 1.54392 0.00000 0.00000 0.00076 0.00076 1.54468 A50 1.86552 0.00001 0.00000 0.00011 0.00011 1.86563 A51 2.21857 0.00000 0.00000 -0.00032 -0.00032 2.21826 A52 1.90241 -0.00001 0.00000 -0.00030 -0.00030 1.90211 A53 1.99460 0.00000 0.00000 -0.00025 -0.00025 1.99436 A54 1.86544 0.00001 0.00000 0.00005 0.00005 1.86550 A55 1.86547 0.00000 0.00000 -0.00004 -0.00004 1.86543 D1 0.00020 0.00000 0.00000 -0.00063 -0.00063 -0.00043 D2 2.90014 0.00000 0.00000 -0.00031 -0.00030 2.89983 D3 -2.89994 0.00000 0.00000 -0.00033 -0.00033 -2.90027 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.60086 0.00000 0.00000 0.00058 0.00058 0.60144 D6 -2.99618 0.00000 0.00000 -0.00040 -0.00040 -2.99659 D7 -1.13875 0.00000 0.00000 -0.00015 -0.00015 -1.13890 D8 -2.78344 0.00000 0.00000 0.00026 0.00026 -2.78318 D9 -0.09731 0.00000 0.00000 -0.00072 -0.00072 -0.09802 D10 1.76012 0.00000 0.00000 -0.00046 -0.00046 1.75966 D11 -0.60133 0.00000 0.00000 0.00089 0.00089 -0.60044 D12 2.99644 0.00000 0.00000 -0.00041 -0.00041 2.99603 D13 1.13883 0.00000 0.00000 -0.00009 -0.00009 1.13874 D14 2.78318 0.00000 0.00000 0.00055 0.00055 2.78374 D15 0.09777 0.00000 0.00000 -0.00074 -0.00074 0.09703 D16 -1.75984 0.00000 0.00000 -0.00042 -0.00042 -1.76026 D17 0.56970 0.00000 0.00000 -0.00119 -0.00119 0.56852 D18 2.75058 0.00000 0.00000 -0.00124 -0.00124 2.74934 D19 -1.53542 0.00000 0.00000 -0.00126 -0.00126 -1.53668 D20 -3.01202 0.00000 0.00000 0.00004 0.00004 -3.01198 D21 -0.83114 0.00000 0.00000 -0.00001 -0.00001 -0.83115 D22 1.16604 0.00000 0.00000 -0.00003 -0.00003 1.16601 D23 -1.22204 0.00000 0.00000 -0.00029 -0.00029 -1.22233 D24 0.95884 0.00000 0.00000 -0.00033 -0.00033 0.95850 D25 2.95602 0.00000 0.00000 -0.00035 -0.00035 2.95566 D26 1.25611 0.00000 0.00000 0.00020 0.00020 1.25631 D27 -0.98654 0.00000 0.00000 0.00010 0.00010 -0.98644 D28 -3.02089 0.00000 0.00000 0.00020 0.00020 -3.02070 D29 -2.90790 0.00000 0.00000 0.00032 0.00032 -2.90758 D30 1.13263 0.00000 0.00000 0.00022 0.00022 1.13285 D31 -0.90172 0.00001 0.00000 0.00032 0.00032 -0.90141 D32 -0.87121 0.00000 0.00000 0.00030 0.00030 -0.87091 D33 -3.11386 0.00000 0.00000 0.00020 0.00020 -3.11366 D34 1.13497 0.00001 0.00000 0.00030 0.00030 1.13527 D35 -0.00036 0.00000 0.00000 0.00112 0.00112 0.00076 D36 2.15976 -0.00001 0.00000 0.00104 0.00104 2.16080 D37 -2.08949 0.00000 0.00000 0.00115 0.00115 -2.08834 D38 -2.16049 0.00001 0.00000 0.00125 0.00125 -2.15924 D39 -0.00037 0.00000 0.00000 0.00117 0.00117 0.00080 D40 2.03356 0.00000 0.00000 0.00127 0.00127 2.03484 D41 2.08872 0.00000 0.00000 0.00128 0.00128 2.09000 D42 -2.03435 0.00000 0.00000 0.00120 0.00120 -2.03315 D43 -0.00042 0.00000 0.00000 0.00131 0.00131 0.00089 D44 -1.77043 0.00000 0.00000 -0.00125 -0.00125 -1.77168 D45 0.42121 0.00000 0.00000 -0.00134 -0.00134 0.41987 D46 2.49310 0.00000 0.00000 -0.00135 -0.00135 2.49175 D47 -0.56904 0.00000 0.00000 -0.00089 -0.00089 -0.56993 D48 3.01199 0.00000 0.00000 0.00006 0.00006 3.01205 D49 1.22218 0.00000 0.00000 -0.00014 -0.00014 1.22204 D50 -2.74992 0.00000 0.00000 -0.00085 -0.00085 -2.75077 D51 0.83111 0.00000 0.00000 0.00010 0.00010 0.83121 D52 -0.95869 0.00000 0.00000 -0.00010 -0.00010 -0.95880 D53 1.53610 0.00000 0.00000 -0.00088 -0.00088 1.53523 D54 -1.16605 0.00000 0.00000 0.00007 0.00007 -1.16598 D55 -2.95586 0.00000 0.00000 -0.00013 -0.00013 -2.95599 D56 -0.42065 0.00000 0.00000 -0.00041 -0.00041 -0.42106 D57 1.77097 0.00000 0.00000 -0.00043 -0.00043 1.77053 D58 -2.49251 0.00000 0.00000 -0.00048 -0.00048 -2.49300 D59 0.98647 0.00000 0.00000 0.00011 0.00011 0.98659 D60 -1.25619 0.00000 0.00000 0.00007 0.00007 -1.25612 D61 3.02081 -0.00001 0.00000 0.00007 0.00007 3.02088 D62 -1.13274 0.00000 0.00000 0.00011 0.00011 -1.13262 D63 2.90778 0.00000 0.00000 0.00007 0.00007 2.90785 D64 0.90160 -0.00001 0.00000 0.00007 0.00007 0.90167 D65 3.11376 0.00000 0.00000 0.00012 0.00012 3.11388 D66 0.87109 0.00000 0.00000 0.00008 0.00008 0.87117 D67 -1.13509 -0.00001 0.00000 0.00008 0.00008 -1.13501 D68 -0.45513 0.00000 0.00000 0.00084 0.00084 -0.45429 D69 1.26660 0.00000 0.00000 0.00125 0.00125 1.26785 D70 0.45488 0.00000 0.00000 -0.00007 -0.00007 0.45482 D71 -1.26699 0.00000 0.00000 -0.00003 -0.00003 -1.26702 D72 2.59498 0.00000 0.00000 -0.00035 -0.00035 2.59463 D73 -2.59491 0.00000 0.00000 0.00014 0.00014 -2.59477 D74 -1.57605 -0.00001 0.00000 -0.00022 -0.00022 -1.57627 D75 -0.48276 0.00000 0.00000 0.00026 0.00026 -0.48249 D76 0.48274 0.00000 0.00000 -0.00021 -0.00021 0.48253 D77 1.57603 0.00001 0.00000 0.00027 0.00027 1.57631 D78 -2.24015 0.00000 0.00000 -0.00049 -0.00049 -2.24064 D79 1.92801 0.00000 0.00000 -0.00057 -0.00057 1.92743 D80 -0.15762 0.00000 0.00000 -0.00051 -0.00051 -0.15813 D81 2.24025 0.00000 0.00000 0.00018 0.00018 2.24043 D82 -1.92785 0.00000 0.00000 0.00008 0.00008 -1.92777 D83 0.15775 0.00000 0.00000 0.00012 0.00012 0.15787 D84 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D85 1.76541 0.00000 0.00000 0.00123 0.00123 1.76664 D86 -2.00966 -0.00001 0.00000 -0.00030 -0.00030 -2.00996 D87 -1.76620 0.00000 0.00000 0.00124 0.00124 -1.76495 D88 -0.00080 0.00000 0.00000 0.00253 0.00253 0.00173 D89 2.50731 0.00000 0.00000 0.00100 0.00100 2.50831 D90 2.00988 0.00000 0.00000 -0.00040 -0.00040 2.00949 D91 -2.50791 0.00001 0.00000 0.00089 0.00089 -2.50702 D92 0.00021 0.00000 0.00000 -0.00064 -0.00064 -0.00044 D93 1.91049 0.00000 0.00000 -0.00028 -0.00028 1.91021 D94 -2.69500 0.00000 0.00000 -0.00118 -0.00118 -2.69618 D95 -0.09865 0.00000 0.00000 0.00032 0.00032 -0.09833 D96 -1.91047 0.00000 0.00000 0.00020 0.00020 -1.91027 D97 0.09832 0.00000 0.00000 0.00071 0.00071 0.09903 D98 2.69558 -0.00001 0.00000 -0.00063 -0.00063 2.69494 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001618 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-4.629477D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,18) 2.3151 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,20) 2.3159 -DE/DX = 0.0 ! ! R17 R(10,17) 2.3515 -DE/DX = 0.0 ! ! R18 R(11,17) 2.3514 -DE/DX = 0.0 ! ! R19 R(15,16) 1.098 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4245 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4245 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0773 -DE/DX = 0.0 ! ! R24 R(18,20) 1.3892 -DE/DX = 0.0 ! ! R25 R(18,23) 1.393 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0773 -DE/DX = 0.0 ! ! R27 R(20,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4566 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7787 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2847 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4503 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7796 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2875 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2408 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2229 -DE/DX = 0.0 ! ! A9 A(2,3,18) 98.9794 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5302 -DE/DX = 0.0 ! ! A11 A(4,3,18) 93.7398 -DE/DX = 0.0 ! ! A12 A(9,3,18) 99.6524 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7315 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4987 -DE/DX = 0.0 ! ! A15 A(3,4,14) 107.6801 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.663 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.279 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6688 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7304 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.6636 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.2785 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4983 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.6836 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6667 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.25 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.226 -DE/DX = 0.0 ! ! A27 A(1,6,20) 98.9623 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5343 -DE/DX = 0.0 ! ! A29 A(5,6,20) 93.7206 -DE/DX = 0.0 ! ! A30 A(12,6,20) 99.6517 -DE/DX = 0.0 ! ! A31 A(4,10,17) 123.5175 -DE/DX = 0.0 ! ! A32 A(5,11,17) 123.524 -DE/DX = 0.0 ! ! A33 A(16,15,17) 110.0597 -DE/DX = 0.0 ! ! A34 A(16,15,22) 109.786 -DE/DX = 0.0 ! ! A35 A(16,15,23) 109.7883 -DE/DX = 0.0 ! ! A36 A(17,15,22) 109.8861 -DE/DX = 0.0 ! ! A37 A(17,15,23) 109.889 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3902 -DE/DX = 0.0 ! ! A39 A(10,17,11) 60.4384 -DE/DX = 0.0 ! ! A40 A(10,17,15) 104.4837 -DE/DX = 0.0 ! ! A41 A(11,17,15) 104.4789 -DE/DX = 0.0 ! ! A42 A(3,18,19) 88.4884 -DE/DX = 0.0 ! ! A43 A(3,18,20) 106.8268 -DE/DX = 0.0 ! ! A44 A(3,18,23) 106.8909 -DE/DX = 0.0 ! ! A45 A(19,18,20) 127.1005 -DE/DX = 0.0 ! ! A46 A(19,18,23) 114.2733 -DE/DX = 0.0 ! ! A47 A(20,18,23) 108.9909 -DE/DX = 0.0 ! ! A48 A(6,20,18) 106.8077 -DE/DX = 0.0 ! ! A49 A(6,20,21) 88.4602 -DE/DX = 0.0 ! ! A50 A(6,20,22) 106.8862 -DE/DX = 0.0 ! ! A51 A(18,20,21) 127.1149 -DE/DX = 0.0 ! ! A52 A(18,20,22) 109.0001 -DE/DX = 0.0 ! ! A53 A(21,20,22) 114.2824 -DE/DX = 0.0 ! ! A54 A(15,22,20) 106.8821 -DE/DX = 0.0 ! ! A55 A(15,23,18) 106.8838 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0114 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.1657 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -166.1544 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.427 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.6687 -DE/DX = 0.0 ! ! D7 D(2,1,6,20) -65.2458 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -159.4795 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.5752 -DE/DX = 0.0 ! ! D10 D(7,1,6,20) 100.8477 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.4536 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.6836 -DE/DX = 0.0 ! ! D13 D(1,2,3,18) 65.2502 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 159.4646 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.6018 -DE/DX = 0.0 ! ! D16 D(8,2,3,18) -100.8316 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.6416 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 157.5967 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -87.9734 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.5759 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.6208 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.8092 -DE/DX = 0.0 ! ! D23 D(18,3,4,5) -70.0178 -DE/DX = 0.0 ! ! D24 D(18,3,4,10) 54.9373 -DE/DX = 0.0 ! ! D25 D(18,3,4,14) 169.3672 -DE/DX = 0.0 ! ! D26 D(2,3,18,19) 71.9698 -DE/DX = 0.0 ! ! D27 D(2,3,18,20) -56.5245 -DE/DX = 0.0 ! ! D28 D(2,3,18,23) -173.0845 -DE/DX = 0.0 ! ! D29 D(4,3,18,19) -166.6107 -DE/DX = 0.0 ! ! D30 D(4,3,18,20) 64.8951 -DE/DX = 0.0 ! ! D31 D(4,3,18,23) -51.6649 -DE/DX = 0.0 ! ! D32 D(9,3,18,19) -49.9167 -DE/DX = 0.0 ! ! D33 D(9,3,18,20) -178.411 -DE/DX = 0.0 ! ! D34 D(9,3,18,23) 65.029 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0205 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 123.745 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -119.719 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -123.7869 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0214 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.5146 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 119.6746 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5599 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0239 -DE/DX = 0.0 ! ! D44 D(3,4,10,17) -101.4383 -DE/DX = 0.0 ! ! D45 D(5,4,10,17) 24.1335 -DE/DX = 0.0 ! ! D46 D(14,4,10,17) 142.8441 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.6037 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.5741 -DE/DX = 0.0 ! ! D49 D(4,5,6,20) 70.0257 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -157.5585 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.6193 -DE/DX = 0.0 ! ! D52 D(11,5,6,20) -54.9291 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 88.0123 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -66.8099 -DE/DX = 0.0 ! ! D55 D(13,5,6,20) -169.3583 -DE/DX = 0.0 ! ! D56 D(4,5,11,17) -24.1015 -DE/DX = 0.0 ! ! D57 D(6,5,11,17) 101.469 -DE/DX = 0.0 ! ! D58 D(13,5,11,17) -142.8106 -DE/DX = 0.0 ! ! D59 D(1,6,20,18) 56.5208 -DE/DX = 0.0 ! ! D60 D(1,6,20,21) -71.9746 -DE/DX = 0.0 ! ! D61 D(1,6,20,22) 173.0796 -DE/DX = 0.0 ! ! D62 D(5,6,20,18) -64.901 -DE/DX = 0.0 ! ! D63 D(5,6,20,21) 166.6037 -DE/DX = 0.0 ! ! D64 D(5,6,20,22) 51.6579 -DE/DX = 0.0 ! ! D65 D(12,6,20,18) 178.4052 -DE/DX = 0.0 ! ! D66 D(12,6,20,21) 49.9099 -DE/DX = 0.0 ! ! D67 D(12,6,20,22) -65.0359 -DE/DX = 0.0 ! ! D68 D(4,10,17,11) -26.0771 -DE/DX = 0.0 ! ! D69 D(4,10,17,15) 72.5708 -DE/DX = 0.0 ! ! D70 D(5,11,17,10) 26.063 -DE/DX = 0.0 ! ! D71 D(5,11,17,15) -72.5931 -DE/DX = 0.0 ! ! D72 D(16,15,17,10) 148.6813 -DE/DX = 0.0 ! ! D73 D(16,15,17,11) -148.6776 -DE/DX = 0.0 ! ! D74 D(22,15,17,10) -90.3009 -DE/DX = 0.0 ! ! D75 D(22,15,17,11) -27.6598 -DE/DX = 0.0 ! ! D76 D(23,15,17,10) 27.6589 -DE/DX = 0.0 ! ! D77 D(23,15,17,11) 90.2999 -DE/DX = 0.0 ! ! D78 D(16,15,22,20) -128.3512 -DE/DX = 0.0 ! ! D79 D(17,15,22,20) 110.4666 -DE/DX = 0.0 ! ! D80 D(23,15,22,20) -9.031 -DE/DX = 0.0 ! ! D81 D(16,15,23,18) 128.3569 -DE/DX = 0.0 ! ! D82 D(17,15,23,18) -110.4575 -DE/DX = 0.0 ! ! D83 D(22,15,23,18) 9.0382 -DE/DX = 0.0 ! ! D84 D(3,18,20,6) 0.0009 -DE/DX = 0.0 ! ! D85 D(3,18,20,21) 101.1505 -DE/DX = 0.0 ! ! D86 D(3,18,20,22) -115.1453 -DE/DX = 0.0 ! ! D87 D(19,18,20,6) -101.1956 -DE/DX = 0.0 ! ! D88 D(19,18,20,21) -0.046 -DE/DX = 0.0 ! ! D89 D(19,18,20,22) 143.6582 -DE/DX = 0.0 ! ! D90 D(23,18,20,6) 115.1579 -DE/DX = 0.0 ! ! D91 D(23,18,20,21) -143.6925 -DE/DX = 0.0 ! ! D92 D(23,18,20,22) 0.0118 -DE/DX = 0.0 ! ! D93 D(3,18,23,15) 109.4632 -DE/DX = 0.0 ! ! D94 D(19,18,23,15) -154.4122 -DE/DX = 0.0 ! ! D95 D(20,18,23,15) -5.6524 -DE/DX = 0.0 ! ! D96 D(6,20,22,15) -109.4618 -DE/DX = 0.0 ! ! D97 D(18,20,22,15) 5.6336 -DE/DX = 0.0 ! ! D98 D(21,20,22,15) 154.4451 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118481 0.703813 -0.656894 2 6 0 2.118358 -0.703943 -0.656921 3 6 0 1.175784 -1.364467 0.116417 4 6 0 0.729387 -0.778990 1.440640 5 6 0 0.729395 0.779168 1.440632 6 6 0 1.176266 1.364584 0.116581 7 1 0 2.684161 1.244284 -1.413397 8 1 0 2.683936 -1.244498 -1.413433 9 1 0 1.073453 -2.444640 0.022454 10 1 0 -0.253447 -1.183397 1.706516 11 1 0 -0.253537 1.183602 1.706138 12 1 0 1.073987 2.444746 0.022466 13 1 0 1.418772 1.141981 2.215678 14 1 0 1.419077 -1.141808 2.215396 15 6 0 -2.431914 -0.000054 0.334417 16 1 0 -3.508520 -0.000064 0.118717 17 1 0 -2.265154 0.000031 1.420346 18 6 0 -0.739614 -0.694685 -0.998168 19 1 0 -0.459810 -1.344567 -1.810509 20 6 0 -0.739808 0.694532 -0.998321 21 1 0 -0.459592 1.344519 -1.810410 22 8 0 -1.823154 1.147940 -0.249397 23 8 0 -1.823112 -1.148050 -0.249282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400931 1.386646 0.000000 4 C 2.920263 2.516870 1.515131 0.000000 5 C 2.516914 2.920370 2.558902 1.558158 0.000000 6 C 1.386597 2.400968 2.729051 2.558856 1.515096 7 H 1.088301 2.165174 3.379513 4.007531 3.490405 8 H 2.165180 1.088297 2.151593 3.490371 4.007635 9 H 3.386200 2.140887 1.089070 2.214503 3.538720 10 H 3.843606 3.382479 2.145671 1.095535 2.210957 11 H 3.382394 3.843535 3.326083 2.210972 1.095544 12 H 2.140875 3.386225 3.811731 3.538706 2.214517 13 H 2.988855 3.485495 3.278448 2.183132 1.098895 14 H 3.485044 2.988465 2.124731 1.098889 2.183133 15 C 4.710013 4.709903 3.863242 3.438647 3.438717 16 H 5.723648 5.723531 4.878965 4.507112 4.507170 17 H 4.901682 4.901611 3.924556 3.094278 3.094315 18 C 3.200151 2.878287 2.315093 2.848308 3.205928 19 H 3.489165 2.896224 2.527570 3.507711 4.061327 20 C 2.878624 3.200219 3.025163 3.205984 2.848545 21 H 2.896129 3.488920 3.704824 4.061070 3.507504 22 O 3.987454 4.373907 3.929330 3.617285 3.083455 23 O 4.373979 3.987302 3.028853 3.083390 3.617356 6 7 8 9 10 6 C 0.000000 7 H 2.151524 0.000000 8 H 3.379545 2.488782 0.000000 9 H 3.811774 4.273664 2.468960 0.000000 10 H 3.326286 4.925143 4.285561 2.487461 0.000000 11 H 2.145642 4.285470 4.925053 4.214242 2.366999 12 H 1.089067 2.468902 4.273671 4.889386 4.214442 13 H 2.124751 3.844718 4.523977 4.218213 2.909114 14 H 3.278107 4.523495 3.844322 2.574067 1.748721 15 C 3.863762 5.547744 5.547571 4.284964 2.833492 16 H 4.879496 6.499621 6.499431 5.194198 3.810103 17 H 3.924943 5.837293 5.837178 4.367701 2.351459 18 C 3.025534 3.956545 3.492196 2.718681 2.791150 19 H 3.705391 4.091993 3.170303 2.630743 3.526759 20 C 2.315884 3.492575 3.956537 3.766205 3.328559 21 H 2.527792 3.170308 4.091744 4.479659 4.336084 22 O 3.029421 4.656186 5.233794 4.622863 3.424136 23 O 3.929816 5.233921 4.655967 3.185134 2.508036 11 12 13 14 15 11 H 0.000000 12 H 2.487479 0.000000 13 H 1.748709 2.574151 0.000000 14 H 2.909384 4.217985 2.283789 0.000000 15 C 2.833370 4.285523 4.435220 4.435293 0.000000 16 H 3.809971 5.194779 5.475374 5.475478 1.098001 17 H 2.351408 4.368130 3.938009 3.938205 1.098659 18 C 3.328289 3.766546 4.284948 3.897033 2.263222 19 H 4.336011 4.480092 5.091382 4.447386 3.208990 20 C 2.791011 2.719395 3.897367 4.284963 2.263153 21 H 3.526253 2.630931 4.447320 5.091005 3.209082 22 O 2.507804 3.185756 4.072679 4.672281 1.424541 23 O 3.424008 4.623333 4.672267 4.072649 1.424513 16 17 18 19 20 16 H 0.000000 17 H 1.800055 0.000000 18 C 3.065415 2.942637 0.000000 19 H 3.850224 3.937719 1.077281 0.000000 20 C 3.065289 2.942611 1.389217 2.212685 0.000000 21 H 3.850375 3.937700 2.212804 2.689086 1.077261 22 O 2.072167 2.073909 2.264947 3.241661 1.392876 23 O 2.072171 2.073921 1.392960 2.081980 2.264887 21 22 23 21 H 0.000000 22 O 2.081995 0.000000 23 O 3.241790 2.295989 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 -2.109669 -0.703500 -0.726991 2 6 0 -2.109457 0.704257 -0.726639 3 6 0 -1.193661 1.364509 0.078451 4 6 0 -0.792548 0.778652 1.416921 5 6 0 -0.792653 -0.779506 1.416499 6 6 0 -1.194318 -1.364542 0.077875 7 1 0 -2.649354 -1.243731 -1.502419 8 1 0 -2.648972 1.245051 -1.501786 9 1 0 -1.088129 2.444699 -0.011694 10 1 0 0.180710 1.182918 1.716143 11 1 0 0.180666 -1.184081 1.715139 12 1 0 -1.088968 -2.444686 -0.012998 13 1 0 -1.507988 -1.142474 2.167579 14 1 0 -1.508140 1.141315 2.167894 15 6 0 2.404463 -0.000219 0.418535 16 1 0 3.487775 -0.000229 0.239538 17 1 0 2.200904 -0.000578 1.498172 18 6 0 0.758458 0.694884 -0.970592 19 1 0 0.506456 1.345000 -1.791797 20 6 0 0.758571 -0.694333 -0.971107 21 1 0 0.506067 -1.344086 -1.792420 22 8 0 1.815818 -1.148015 -0.185929 23 8 0 1.815915 1.147974 -0.185206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100517 1.0126928 0.9486274 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09204 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98100 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44804 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906153 0.509959 -0.043941 -0.031230 -0.023529 0.553435 2 C 0.509959 4.906397 0.553307 -0.023519 -0.031228 -0.043959 3 C -0.043941 0.553307 4.999342 0.374470 -0.033024 -0.022705 4 C -0.031230 -0.023519 0.374470 5.060556 0.333676 -0.033029 5 C -0.023529 -0.031228 -0.033024 0.333676 5.060539 0.374496 6 C 0.553435 -0.043959 -0.022705 -0.033029 0.374496 4.999239 7 H 0.367129 -0.051754 0.006077 -0.000156 0.005698 -0.052126 8 H -0.051744 0.367135 -0.052128 0.005697 -0.000155 0.006076 9 H 0.007379 -0.042416 0.361914 -0.051196 0.005215 0.000137 10 H 0.001073 0.003496 -0.033808 0.352756 -0.027675 0.001390 11 H 0.003492 0.001074 0.001387 -0.027672 0.352746 -0.033807 12 H -0.042415 0.007378 0.000137 0.005215 -0.051200 0.361916 13 H -0.005863 0.001687 0.002386 -0.034066 0.375831 -0.039442 14 H 0.001690 -0.005870 -0.039438 0.375824 -0.034060 0.002382 15 C -0.000126 -0.000126 0.000261 -0.000444 -0.000445 0.000261 16 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 17 H -0.000061 -0.000061 0.000713 0.000521 0.000523 0.000713 18 C -0.022828 -0.016940 0.109745 -0.004139 -0.014411 -0.006321 19 H 0.002106 -0.004216 -0.018659 0.000463 0.000286 0.001042 20 C -0.016864 -0.022848 -0.006327 -0.014427 -0.004108 0.109654 21 H -0.004214 0.002109 0.001041 0.000286 0.000460 -0.018622 22 O 0.000579 0.000474 -0.000389 0.000321 -0.004494 -0.010796 23 O 0.000474 0.000581 -0.010804 -0.004490 0.000319 -0.000388 7 8 9 10 11 12 1 C 0.367129 -0.051744 0.007379 0.001073 0.003492 -0.042415 2 C -0.051754 0.367135 -0.042416 0.003496 0.001074 0.007378 3 C 0.006077 -0.052128 0.361914 -0.033808 0.001387 0.000137 4 C -0.000156 0.005697 -0.051196 0.352756 -0.027672 0.005215 5 C 0.005698 -0.000155 0.005215 -0.027675 0.352746 -0.051200 6 C -0.052126 0.006076 0.000137 0.001390 -0.033807 0.361916 7 H 0.624221 -0.007408 -0.000145 0.000017 -0.000199 -0.007994 8 H -0.007408 0.624211 -0.007993 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007993 0.613631 -0.000666 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000666 0.605935 -0.012410 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012410 0.605951 -0.000666 12 H -0.007994 -0.000145 -0.000004 -0.000156 -0.000666 0.613629 13 H -0.000050 -0.000001 -0.000112 0.004405 -0.042577 -0.000656 14 H -0.000001 -0.000050 -0.000656 -0.042568 0.004406 -0.000112 15 C 0.000000 0.000000 -0.000038 -0.000289 -0.000290 -0.000038 16 H 0.000000 0.000000 0.000000 0.000258 0.000259 0.000000 17 H 0.000000 0.000000 0.000009 -0.001797 -0.001800 0.000009 18 C -0.000074 0.000631 -0.008913 -0.010493 0.000554 0.001098 19 H 0.000020 0.000298 -0.000382 0.000522 -0.000050 -0.000034 20 C 0.000632 -0.000074 0.001101 0.000554 -0.010508 -0.008901 21 H 0.000297 0.000020 -0.000034 -0.000050 0.000522 -0.000379 22 O -0.000014 0.000001 -0.000011 0.000123 0.013076 0.000524 23 O 0.000001 -0.000014 0.000524 0.013065 0.000123 -0.000011 13 14 15 16 17 18 1 C -0.005863 0.001690 -0.000126 0.000006 -0.000061 -0.022828 2 C 0.001687 -0.005870 -0.000126 0.000006 -0.000061 -0.016940 3 C 0.002386 -0.039438 0.000261 -0.000074 0.000713 0.109745 4 C -0.034066 0.375824 -0.000444 0.000065 0.000521 -0.004139 5 C 0.375831 -0.034060 -0.000445 0.000065 0.000523 -0.014411 6 C -0.039442 0.002382 0.000261 -0.000074 0.000713 -0.006321 7 H -0.000050 -0.000001 0.000000 0.000000 0.000000 -0.000074 8 H -0.000001 -0.000050 0.000000 0.000000 0.000000 0.000631 9 H -0.000112 -0.000656 -0.000038 0.000000 0.000009 -0.008913 10 H 0.004405 -0.042568 -0.000289 0.000258 -0.001797 -0.010493 11 H -0.042577 0.004406 -0.000290 0.000259 -0.001800 0.000554 12 H -0.000656 -0.000112 -0.000038 0.000000 0.000009 0.001098 13 H 0.602112 -0.012450 -0.000014 -0.000002 0.000088 0.000341 14 H -0.012450 0.602101 -0.000014 -0.000002 0.000088 0.002066 15 C -0.000014 -0.000014 4.669087 0.366200 0.360630 -0.058173 16 H -0.000002 -0.000002 0.366200 0.618341 -0.072749 0.003982 17 H 0.000088 0.000088 0.360630 -0.072749 0.665396 0.004882 18 C 0.000341 0.002066 -0.058173 0.003982 0.004882 4.923754 19 H 0.000003 -0.000059 0.005648 0.000082 -0.000394 0.381024 20 C 0.002064 0.000341 -0.058167 0.003979 0.004887 0.490186 21 H -0.000059 0.000003 0.005649 0.000081 -0.000393 -0.042183 22 O 0.000029 -0.000028 0.255615 -0.035476 -0.050903 -0.039162 23 O -0.000028 0.000029 0.255653 -0.035480 -0.050904 0.230607 19 20 21 22 23 1 C 0.002106 -0.016864 -0.004214 0.000579 0.000474 2 C -0.004216 -0.022848 0.002109 0.000474 0.000581 3 C -0.018659 -0.006327 0.001041 -0.000389 -0.010804 4 C 0.000463 -0.014427 0.000286 0.000321 -0.004490 5 C 0.000286 -0.004108 0.000460 -0.004494 0.000319 6 C 0.001042 0.109654 -0.018622 -0.010796 -0.000388 7 H 0.000020 0.000632 0.000297 -0.000014 0.000001 8 H 0.000298 -0.000074 0.000020 0.000001 -0.000014 9 H -0.000382 0.001101 -0.000034 -0.000011 0.000524 10 H 0.000522 0.000554 -0.000050 0.000123 0.013065 11 H -0.000050 -0.010508 0.000522 0.013076 0.000123 12 H -0.000034 -0.008901 -0.000379 0.000524 -0.000011 13 H 0.000003 0.002064 -0.000059 0.000029 -0.000028 14 H -0.000059 0.000341 0.000003 -0.000028 0.000029 15 C 0.005648 -0.058167 0.005649 0.255615 0.255653 16 H 0.000082 0.003979 0.000081 -0.035476 -0.035480 17 H -0.000394 0.004887 -0.000393 -0.050903 -0.050904 18 C 0.381024 0.490186 -0.042183 -0.039162 0.230607 19 H 0.540752 -0.042179 -0.000192 0.002500 -0.036736 20 C -0.042179 4.923666 0.381022 0.230651 -0.039160 21 H -0.000192 0.381022 0.540694 -0.036731 0.002501 22 O 0.002500 0.230651 -0.036731 8.190560 -0.042474 23 O -0.036736 -0.039160 0.002501 -0.042474 8.190634 Mulliken charges: 1 1 C -0.110659 2 C -0.110664 3 C -0.149482 4 C -0.285484 5 C -0.285523 6 C -0.149472 7 H 0.115828 8 H 0.115824 9 H 0.122811 10 H 0.146519 11 H 0.146528 12 H 0.122802 13 H 0.146375 14 H 0.146379 15 C 0.199162 16 H 0.150533 17 H 0.140604 18 C 0.074768 19 H 0.168154 20 C 0.074827 21 H 0.168171 22 O -0.473975 23 O -0.474023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005169 2 C 0.005160 3 C -0.026671 4 C 0.007413 5 C 0.007379 6 C -0.026670 15 C 0.490299 18 C 0.242922 20 C 0.242997 22 O -0.473975 23 O -0.474023 Electronic spatial extent (au): = 1462.9386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= -0.0003 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0977 XY= -0.0010 XZ= 2.5913 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7870 ZZ= 3.3739 XY= -0.0010 XZ= 2.5913 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3444 YYY= 0.0032 ZZZ= -4.5867 XYY= -4.5873 XXY= -0.0049 XXZ= 2.3256 XZZ= 4.2953 YZZ= -0.0017 YYZ= -4.6289 XYZ= -0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4013 YYYY= -454.0309 ZZZZ= -400.8082 XXXY= -0.0116 XXXZ= 25.2341 YYYX= 0.0008 YYYZ= -0.0010 ZZZX= -1.4104 ZZZY= 0.0072 XXYY= -270.3243 XXZZ= -230.4656 YYZZ= -137.0201 XXYZ= -0.0072 YYXZ= 2.4751 ZZXY= 0.0019 N-N= 6.505224657195D+02 E-N=-2.466013492087D+03 KE= 4.958562868243D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RB3LYP|6-31G(d)|C9H12O2|MHB314|06-M ar-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine||Title Card Required||0,1|C,2.1184807852,0.703812 6896,-0.6568944193|C,2.1183576251,-0.7039434443,-0.6569205139|C,1.1757 843993,-1.3644670793,0.1164166787|C,0.7293869608,-0.7789902118,1.44064 02894|C,0.729394803,0.7791681942,1.4406317849|C,1.1762659425,1.3645842 517,0.1165812542|H,2.6841613453,1.2442835349,-1.4133970105|H,2.6839359 3,-1.2444984362,-1.4134327625|H,1.0734533352,-2.4446398923,0.022454118 7|H,-0.2534467777,-1.1833965725,1.7065162461|H,-0.2535374602,1.1836023 012,1.7061376184|H,1.0739869503,2.4447459399,0.0224661821|H,1.41877243 13,1.1419806913,2.215677665|H,1.4190773665,-1.1418080989,2.2153961493| C,-2.4319141611,-0.0000543485,0.3344167115|H,-3.5085195048,-0.00006407 64,0.1187167727|H,-2.2651537088,0.0000306598,1.4203460467|C,-0.7396137 887,-0.694685346,-0.9981684283|H,-0.459810358,-1.344567379,-1.81050886 85|C,-0.7398083374,0.6945319121,-0.9983207656|H,-0.4595924238,1.344518 5874,-1.8104098443|O,-1.8231537427,1.1479396603,-0.2493968897|O,-1.823 1116111,-1.1480495373,-0.2492820153||Version=EM64W-G09RevD.01|State=1- A|HF=-500.488669|RMSD=9.862e-009|RMSF=1.524e-005|Dipole=-0.1114201,0.0 001413,-0.1023674|Quadrupole=-1.0447773,-1.3285566,2.3733339,-0.000217 6,-2.0473959,-0.0001082|PG=C01 [X(C9H12O2)]||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 20 minutes 22.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 06 15:42:27 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\transition part 2\reactants TS B3LPY.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1184807852,0.7038126896,-0.6568944193 C,0,2.1183576251,-0.7039434443,-0.6569205139 C,0,1.1757843993,-1.3644670793,0.1164166787 C,0,0.7293869608,-0.7789902118,1.4406402894 C,0,0.729394803,0.7791681942,1.4406317849 C,0,1.1762659425,1.3645842517,0.1165812542 H,0,2.6841613453,1.2442835349,-1.4133970105 H,0,2.68393593,-1.2444984362,-1.4134327625 H,0,1.0734533352,-2.4446398923,0.0224541187 H,0,-0.2534467777,-1.1833965725,1.7065162461 H,0,-0.2535374602,1.1836023012,1.7061376184 H,0,1.0739869503,2.4447459399,0.0224661821 H,0,1.4187724313,1.1419806913,2.215677665 H,0,1.4190773665,-1.1418080989,2.2153961493 C,0,-2.4319141611,-0.0000543485,0.3344167115 H,0,-3.5085195048,-0.0000640764,0.1187167727 H,0,-2.2651537088,0.0000306598,1.4203460467 C,0,-0.7396137887,-0.694685346,-0.9981684283 H,0,-0.459810358,-1.344567379,-1.8105088685 C,0,-0.7398083374,0.6945319121,-0.9983207656 H,0,-0.4595924238,1.3445185874,-1.8104098443 O,0,-1.8231537427,1.1479396603,-0.2493968897 O,0,-1.8231116111,-1.1480495373,-0.2492820153 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,18) 2.3151 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,20) 2.3159 calculate D2E/DX2 analytically ! ! R17 R(10,17) 2.3515 calculate D2E/DX2 analytically ! ! R18 R(11,17) 2.3514 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.098 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4245 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4245 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0773 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.3892 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.393 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4566 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7787 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2847 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4503 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7796 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2875 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2408 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2229 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 98.9794 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5302 calculate D2E/DX2 analytically ! ! A11 A(4,3,18) 93.7398 calculate D2E/DX2 analytically ! ! A12 A(9,3,18) 99.6524 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7315 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.4987 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.6801 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.663 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.279 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6688 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7304 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.6636 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2785 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.4983 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6836 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6667 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.25 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.226 calculate D2E/DX2 analytically ! ! A27 A(1,6,20) 98.9623 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5343 calculate D2E/DX2 analytically ! ! A29 A(5,6,20) 93.7206 calculate D2E/DX2 analytically ! ! A30 A(12,6,20) 99.6517 calculate D2E/DX2 analytically ! ! A31 A(4,10,17) 123.5175 calculate D2E/DX2 analytically ! ! A32 A(5,11,17) 123.524 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 110.0597 calculate D2E/DX2 analytically ! ! A34 A(16,15,22) 109.786 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 109.7883 calculate D2E/DX2 analytically ! ! A36 A(17,15,22) 109.8861 calculate D2E/DX2 analytically ! ! A37 A(17,15,23) 109.889 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3902 calculate D2E/DX2 analytically ! ! A39 A(10,17,11) 60.4384 calculate D2E/DX2 analytically ! ! A40 A(10,17,15) 104.4837 calculate D2E/DX2 analytically ! ! A41 A(11,17,15) 104.4789 calculate D2E/DX2 analytically ! ! A42 A(3,18,19) 88.4884 calculate D2E/DX2 analytically ! ! A43 A(3,18,20) 106.8268 calculate D2E/DX2 analytically ! ! A44 A(3,18,23) 106.8909 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 127.1005 calculate D2E/DX2 analytically ! ! A46 A(19,18,23) 114.2733 calculate D2E/DX2 analytically ! ! A47 A(20,18,23) 108.9909 calculate D2E/DX2 analytically ! ! A48 A(6,20,18) 106.8077 calculate D2E/DX2 analytically ! ! A49 A(6,20,21) 88.4602 calculate D2E/DX2 analytically ! ! A50 A(6,20,22) 106.8862 calculate D2E/DX2 analytically ! ! A51 A(18,20,21) 127.1149 calculate D2E/DX2 analytically ! ! A52 A(18,20,22) 109.0001 calculate D2E/DX2 analytically ! ! A53 A(21,20,22) 114.2824 calculate D2E/DX2 analytically ! ! A54 A(15,22,20) 106.8821 calculate D2E/DX2 analytically ! ! A55 A(15,23,18) 106.8838 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0114 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 166.1657 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -166.1544 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.427 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.6687 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,20) -65.2458 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -159.4795 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.5752 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,20) 100.8477 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -34.4536 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.6836 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,18) 65.2502 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 159.4646 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.6018 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,18) -100.8316 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.6416 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.5967 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -87.9734 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.5759 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.6208 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.8092 calculate D2E/DX2 analytically ! ! D23 D(18,3,4,5) -70.0178 calculate D2E/DX2 analytically ! ! D24 D(18,3,4,10) 54.9373 calculate D2E/DX2 analytically ! ! D25 D(18,3,4,14) 169.3672 calculate D2E/DX2 analytically ! ! D26 D(2,3,18,19) 71.9698 calculate D2E/DX2 analytically ! ! D27 D(2,3,18,20) -56.5245 calculate D2E/DX2 analytically ! ! D28 D(2,3,18,23) -173.0845 calculate D2E/DX2 analytically ! ! D29 D(4,3,18,19) -166.6107 calculate D2E/DX2 analytically ! ! D30 D(4,3,18,20) 64.8951 calculate D2E/DX2 analytically ! ! D31 D(4,3,18,23) -51.6649 calculate D2E/DX2 analytically ! ! D32 D(9,3,18,19) -49.9167 calculate D2E/DX2 analytically ! ! D33 D(9,3,18,20) -178.411 calculate D2E/DX2 analytically ! ! D34 D(9,3,18,23) 65.029 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0205 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 123.745 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.719 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.7869 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0214 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.5146 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 119.6746 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.5599 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0239 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,17) -101.4383 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,17) 24.1335 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,17) 142.8441 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -32.6037 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 172.5741 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,20) 70.0257 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -157.5585 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 47.6193 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,20) -54.9291 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 88.0123 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -66.8099 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,20) -169.3583 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,17) -24.1015 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,17) 101.469 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,17) -142.8106 calculate D2E/DX2 analytically ! ! D59 D(1,6,20,18) 56.5208 calculate D2E/DX2 analytically ! ! D60 D(1,6,20,21) -71.9746 calculate D2E/DX2 analytically ! ! D61 D(1,6,20,22) 173.0796 calculate D2E/DX2 analytically ! ! D62 D(5,6,20,18) -64.901 calculate D2E/DX2 analytically ! ! D63 D(5,6,20,21) 166.6037 calculate D2E/DX2 analytically ! ! D64 D(5,6,20,22) 51.6579 calculate D2E/DX2 analytically ! ! D65 D(12,6,20,18) 178.4052 calculate D2E/DX2 analytically ! ! D66 D(12,6,20,21) 49.9099 calculate D2E/DX2 analytically ! ! D67 D(12,6,20,22) -65.0359 calculate D2E/DX2 analytically ! ! D68 D(4,10,17,11) -26.0771 calculate D2E/DX2 analytically ! ! D69 D(4,10,17,15) 72.5708 calculate D2E/DX2 analytically ! ! D70 D(5,11,17,10) 26.063 calculate D2E/DX2 analytically ! ! D71 D(5,11,17,15) -72.5931 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,10) 148.6813 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,11) -148.6776 calculate D2E/DX2 analytically ! ! D74 D(22,15,17,10) -90.3009 calculate D2E/DX2 analytically ! ! D75 D(22,15,17,11) -27.6598 calculate D2E/DX2 analytically ! ! D76 D(23,15,17,10) 27.6589 calculate D2E/DX2 analytically ! ! D77 D(23,15,17,11) 90.2999 calculate D2E/DX2 analytically ! ! D78 D(16,15,22,20) -128.3512 calculate D2E/DX2 analytically ! ! D79 D(17,15,22,20) 110.4666 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,20) -9.031 calculate D2E/DX2 analytically ! ! D81 D(16,15,23,18) 128.3569 calculate D2E/DX2 analytically ! ! D82 D(17,15,23,18) -110.4575 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,18) 9.0382 calculate D2E/DX2 analytically ! ! D84 D(3,18,20,6) 0.0009 calculate D2E/DX2 analytically ! ! D85 D(3,18,20,21) 101.1505 calculate D2E/DX2 analytically ! ! D86 D(3,18,20,22) -115.1453 calculate D2E/DX2 analytically ! ! D87 D(19,18,20,6) -101.1956 calculate D2E/DX2 analytically ! ! D88 D(19,18,20,21) -0.046 calculate D2E/DX2 analytically ! ! D89 D(19,18,20,22) 143.6582 calculate D2E/DX2 analytically ! ! D90 D(23,18,20,6) 115.1579 calculate D2E/DX2 analytically ! ! D91 D(23,18,20,21) -143.6925 calculate D2E/DX2 analytically ! ! D92 D(23,18,20,22) 0.0118 calculate D2E/DX2 analytically ! ! D93 D(3,18,23,15) 109.4632 calculate D2E/DX2 analytically ! ! D94 D(19,18,23,15) -154.4122 calculate D2E/DX2 analytically ! ! D95 D(20,18,23,15) -5.6524 calculate D2E/DX2 analytically ! ! D96 D(6,20,22,15) -109.4618 calculate D2E/DX2 analytically ! ! D97 D(18,20,22,15) 5.6336 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,15) 154.4451 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 2.118481 0.703813 -0.656894 2 6 0 2.118358 -0.703943 -0.656921 3 6 0 1.175784 -1.364467 0.116417 4 6 0 0.729387 -0.778990 1.440640 5 6 0 0.729395 0.779168 1.440632 6 6 0 1.176266 1.364584 0.116581 7 1 0 2.684161 1.244284 -1.413397 8 1 0 2.683936 -1.244498 -1.413433 9 1 0 1.073453 -2.444640 0.022454 10 1 0 -0.253447 -1.183397 1.706516 11 1 0 -0.253537 1.183602 1.706138 12 1 0 1.073987 2.444746 0.022466 13 1 0 1.418772 1.141981 2.215678 14 1 0 1.419077 -1.141808 2.215396 15 6 0 -2.431914 -0.000054 0.334417 16 1 0 -3.508520 -0.000064 0.118717 17 1 0 -2.265154 0.000031 1.420346 18 6 0 -0.739614 -0.694685 -0.998168 19 1 0 -0.459810 -1.344567 -1.810509 20 6 0 -0.739808 0.694532 -0.998321 21 1 0 -0.459592 1.344519 -1.810410 22 8 0 -1.823154 1.147940 -0.249397 23 8 0 -1.823112 -1.148050 -0.249282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400931 1.386646 0.000000 4 C 2.920263 2.516870 1.515131 0.000000 5 C 2.516914 2.920370 2.558902 1.558158 0.000000 6 C 1.386597 2.400968 2.729051 2.558856 1.515096 7 H 1.088301 2.165174 3.379513 4.007531 3.490405 8 H 2.165180 1.088297 2.151593 3.490371 4.007635 9 H 3.386200 2.140887 1.089070 2.214503 3.538720 10 H 3.843606 3.382479 2.145671 1.095535 2.210957 11 H 3.382394 3.843535 3.326083 2.210972 1.095544 12 H 2.140875 3.386225 3.811731 3.538706 2.214517 13 H 2.988855 3.485495 3.278448 2.183132 1.098895 14 H 3.485044 2.988465 2.124731 1.098889 2.183133 15 C 4.710013 4.709903 3.863242 3.438647 3.438717 16 H 5.723648 5.723531 4.878965 4.507112 4.507170 17 H 4.901682 4.901611 3.924556 3.094278 3.094315 18 C 3.200151 2.878287 2.315093 2.848308 3.205928 19 H 3.489165 2.896224 2.527570 3.507711 4.061327 20 C 2.878624 3.200219 3.025163 3.205984 2.848545 21 H 2.896129 3.488920 3.704824 4.061070 3.507504 22 O 3.987454 4.373907 3.929330 3.617285 3.083455 23 O 4.373979 3.987302 3.028853 3.083390 3.617356 6 7 8 9 10 6 C 0.000000 7 H 2.151524 0.000000 8 H 3.379545 2.488782 0.000000 9 H 3.811774 4.273664 2.468960 0.000000 10 H 3.326286 4.925143 4.285561 2.487461 0.000000 11 H 2.145642 4.285470 4.925053 4.214242 2.366999 12 H 1.089067 2.468902 4.273671 4.889386 4.214442 13 H 2.124751 3.844718 4.523977 4.218213 2.909114 14 H 3.278107 4.523495 3.844322 2.574067 1.748721 15 C 3.863762 5.547744 5.547571 4.284964 2.833492 16 H 4.879496 6.499621 6.499431 5.194198 3.810103 17 H 3.924943 5.837293 5.837178 4.367701 2.351459 18 C 3.025534 3.956545 3.492196 2.718681 2.791150 19 H 3.705391 4.091993 3.170303 2.630743 3.526759 20 C 2.315884 3.492575 3.956537 3.766205 3.328559 21 H 2.527792 3.170308 4.091744 4.479659 4.336084 22 O 3.029421 4.656186 5.233794 4.622863 3.424136 23 O 3.929816 5.233921 4.655967 3.185134 2.508036 11 12 13 14 15 11 H 0.000000 12 H 2.487479 0.000000 13 H 1.748709 2.574151 0.000000 14 H 2.909384 4.217985 2.283789 0.000000 15 C 2.833370 4.285523 4.435220 4.435293 0.000000 16 H 3.809971 5.194779 5.475374 5.475478 1.098001 17 H 2.351408 4.368130 3.938009 3.938205 1.098659 18 C 3.328289 3.766546 4.284948 3.897033 2.263222 19 H 4.336011 4.480092 5.091382 4.447386 3.208990 20 C 2.791011 2.719395 3.897367 4.284963 2.263153 21 H 3.526253 2.630931 4.447320 5.091005 3.209082 22 O 2.507804 3.185756 4.072679 4.672281 1.424541 23 O 3.424008 4.623333 4.672267 4.072649 1.424513 16 17 18 19 20 16 H 0.000000 17 H 1.800055 0.000000 18 C 3.065415 2.942637 0.000000 19 H 3.850224 3.937719 1.077281 0.000000 20 C 3.065289 2.942611 1.389217 2.212685 0.000000 21 H 3.850375 3.937700 2.212804 2.689086 1.077261 22 O 2.072167 2.073909 2.264947 3.241661 1.392876 23 O 2.072171 2.073921 1.392960 2.081980 2.264887 21 22 23 21 H 0.000000 22 O 2.081995 0.000000 23 O 3.241790 2.295989 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 -2.109669 -0.703500 -0.726991 2 6 0 -2.109457 0.704257 -0.726639 3 6 0 -1.193661 1.364509 0.078451 4 6 0 -0.792548 0.778652 1.416921 5 6 0 -0.792653 -0.779506 1.416499 6 6 0 -1.194318 -1.364542 0.077875 7 1 0 -2.649354 -1.243731 -1.502419 8 1 0 -2.648972 1.245051 -1.501786 9 1 0 -1.088129 2.444699 -0.011694 10 1 0 0.180710 1.182918 1.716143 11 1 0 0.180666 -1.184081 1.715139 12 1 0 -1.088968 -2.444686 -0.012998 13 1 0 -1.507988 -1.142474 2.167579 14 1 0 -1.508140 1.141315 2.167894 15 6 0 2.404463 -0.000219 0.418535 16 1 0 3.487775 -0.000229 0.239538 17 1 0 2.200904 -0.000578 1.498172 18 6 0 0.758458 0.694884 -0.970592 19 1 0 0.506456 1.345000 -1.791797 20 6 0 0.758571 -0.694333 -0.971107 21 1 0 0.506067 -1.344086 -1.792420 22 8 0 1.815818 -1.148015 -0.185929 23 8 0 1.815915 1.147974 -0.185206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100517 1.0126928 0.9486274 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5224657195 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668961 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 9.96D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.82D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09204 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98100 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44804 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906153 0.509960 -0.043941 -0.031230 -0.023529 0.553435 2 C 0.509960 4.906396 0.553307 -0.023519 -0.031228 -0.043959 3 C -0.043941 0.553307 4.999343 0.374470 -0.033024 -0.022705 4 C -0.031230 -0.023519 0.374470 5.060556 0.333676 -0.033029 5 C -0.023529 -0.031228 -0.033024 0.333676 5.060539 0.374496 6 C 0.553435 -0.043959 -0.022705 -0.033029 0.374496 4.999239 7 H 0.367129 -0.051754 0.006077 -0.000156 0.005698 -0.052126 8 H -0.051744 0.367135 -0.052128 0.005697 -0.000155 0.006076 9 H 0.007379 -0.042416 0.361914 -0.051196 0.005215 0.000137 10 H 0.001073 0.003496 -0.033808 0.352756 -0.027675 0.001390 11 H 0.003492 0.001074 0.001387 -0.027672 0.352746 -0.033807 12 H -0.042415 0.007378 0.000137 0.005215 -0.051199 0.361916 13 H -0.005863 0.001687 0.002386 -0.034066 0.375831 -0.039442 14 H 0.001690 -0.005870 -0.039438 0.375824 -0.034060 0.002382 15 C -0.000126 -0.000126 0.000261 -0.000444 -0.000445 0.000261 16 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 17 H -0.000061 -0.000061 0.000713 0.000521 0.000523 0.000713 18 C -0.022828 -0.016940 0.109745 -0.004139 -0.014411 -0.006321 19 H 0.002106 -0.004216 -0.018659 0.000463 0.000286 0.001042 20 C -0.016864 -0.022848 -0.006327 -0.014427 -0.004108 0.109655 21 H -0.004214 0.002109 0.001041 0.000286 0.000460 -0.018622 22 O 0.000579 0.000474 -0.000389 0.000321 -0.004494 -0.010796 23 O 0.000474 0.000581 -0.010804 -0.004490 0.000319 -0.000388 7 8 9 10 11 12 1 C 0.367129 -0.051744 0.007379 0.001073 0.003492 -0.042415 2 C -0.051754 0.367135 -0.042416 0.003496 0.001074 0.007378 3 C 0.006077 -0.052128 0.361914 -0.033808 0.001387 0.000137 4 C -0.000156 0.005697 -0.051196 0.352756 -0.027672 0.005215 5 C 0.005698 -0.000155 0.005215 -0.027675 0.352746 -0.051199 6 C -0.052126 0.006076 0.000137 0.001390 -0.033807 0.361916 7 H 0.624221 -0.007408 -0.000145 0.000017 -0.000199 -0.007994 8 H -0.007408 0.624211 -0.007993 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007993 0.613631 -0.000666 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000666 0.605935 -0.012410 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012410 0.605951 -0.000666 12 H -0.007994 -0.000145 -0.000004 -0.000156 -0.000666 0.613629 13 H -0.000050 -0.000001 -0.000112 0.004405 -0.042577 -0.000656 14 H -0.000001 -0.000050 -0.000656 -0.042568 0.004406 -0.000112 15 C 0.000000 0.000000 -0.000038 -0.000289 -0.000290 -0.000038 16 H 0.000000 0.000000 0.000000 0.000258 0.000259 0.000000 17 H 0.000000 0.000000 0.000009 -0.001797 -0.001800 0.000009 18 C -0.000074 0.000631 -0.008913 -0.010493 0.000554 0.001098 19 H 0.000020 0.000298 -0.000382 0.000522 -0.000050 -0.000034 20 C 0.000632 -0.000074 0.001101 0.000554 -0.010508 -0.008901 21 H 0.000297 0.000020 -0.000034 -0.000050 0.000522 -0.000379 22 O -0.000014 0.000001 -0.000011 0.000123 0.013076 0.000524 23 O 0.000001 -0.000014 0.000524 0.013065 0.000123 -0.000011 13 14 15 16 17 18 1 C -0.005863 0.001690 -0.000126 0.000006 -0.000061 -0.022828 2 C 0.001687 -0.005870 -0.000126 0.000006 -0.000061 -0.016940 3 C 0.002386 -0.039438 0.000261 -0.000074 0.000713 0.109745 4 C -0.034066 0.375824 -0.000444 0.000065 0.000521 -0.004139 5 C 0.375831 -0.034060 -0.000445 0.000065 0.000523 -0.014411 6 C -0.039442 0.002382 0.000261 -0.000074 0.000713 -0.006321 7 H -0.000050 -0.000001 0.000000 0.000000 0.000000 -0.000074 8 H -0.000001 -0.000050 0.000000 0.000000 0.000000 0.000631 9 H -0.000112 -0.000656 -0.000038 0.000000 0.000009 -0.008913 10 H 0.004405 -0.042568 -0.000289 0.000258 -0.001797 -0.010493 11 H -0.042577 0.004406 -0.000290 0.000259 -0.001800 0.000554 12 H -0.000656 -0.000112 -0.000038 0.000000 0.000009 0.001098 13 H 0.602112 -0.012450 -0.000014 -0.000002 0.000088 0.000341 14 H -0.012450 0.602101 -0.000014 -0.000002 0.000088 0.002066 15 C -0.000014 -0.000014 4.669088 0.366200 0.360630 -0.058173 16 H -0.000002 -0.000002 0.366200 0.618341 -0.072749 0.003982 17 H 0.000088 0.000088 0.360630 -0.072749 0.665395 0.004882 18 C 0.000341 0.002066 -0.058173 0.003982 0.004882 4.923756 19 H 0.000003 -0.000059 0.005648 0.000082 -0.000394 0.381024 20 C 0.002064 0.000341 -0.058167 0.003979 0.004887 0.490186 21 H -0.000059 0.000003 0.005649 0.000081 -0.000393 -0.042183 22 O 0.000029 -0.000028 0.255615 -0.035476 -0.050903 -0.039162 23 O -0.000028 0.000029 0.255653 -0.035480 -0.050904 0.230606 19 20 21 22 23 1 C 0.002106 -0.016864 -0.004214 0.000579 0.000474 2 C -0.004216 -0.022848 0.002109 0.000474 0.000581 3 C -0.018659 -0.006327 0.001041 -0.000389 -0.010804 4 C 0.000463 -0.014427 0.000286 0.000321 -0.004490 5 C 0.000286 -0.004108 0.000460 -0.004494 0.000319 6 C 0.001042 0.109655 -0.018622 -0.010796 -0.000388 7 H 0.000020 0.000632 0.000297 -0.000014 0.000001 8 H 0.000298 -0.000074 0.000020 0.000001 -0.000014 9 H -0.000382 0.001101 -0.000034 -0.000011 0.000524 10 H 0.000522 0.000554 -0.000050 0.000123 0.013065 11 H -0.000050 -0.010508 0.000522 0.013076 0.000123 12 H -0.000034 -0.008901 -0.000379 0.000524 -0.000011 13 H 0.000003 0.002064 -0.000059 0.000029 -0.000028 14 H -0.000059 0.000341 0.000003 -0.000028 0.000029 15 C 0.005648 -0.058167 0.005649 0.255615 0.255653 16 H 0.000082 0.003979 0.000081 -0.035476 -0.035480 17 H -0.000394 0.004887 -0.000393 -0.050903 -0.050904 18 C 0.381024 0.490186 -0.042183 -0.039162 0.230606 19 H 0.540752 -0.042179 -0.000192 0.002500 -0.036736 20 C -0.042179 4.923666 0.381022 0.230651 -0.039160 21 H -0.000192 0.381022 0.540694 -0.036731 0.002501 22 O 0.002500 0.230651 -0.036731 8.190560 -0.042474 23 O -0.036736 -0.039160 0.002501 -0.042474 8.190634 Mulliken charges: 1 1 C -0.110659 2 C -0.110664 3 C -0.149483 4 C -0.285484 5 C -0.285523 6 C -0.149472 7 H 0.115828 8 H 0.115824 9 H 0.122811 10 H 0.146519 11 H 0.146528 12 H 0.122802 13 H 0.146375 14 H 0.146379 15 C 0.199161 16 H 0.150533 17 H 0.140604 18 C 0.074767 19 H 0.168154 20 C 0.074827 21 H 0.168171 22 O -0.473975 23 O -0.474023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005169 2 C 0.005160 3 C -0.026672 4 C 0.007414 5 C 0.007379 6 C -0.026670 15 C 0.490299 18 C 0.242922 20 C 0.242998 22 O -0.473975 23 O -0.474023 APT charges: 1 1 C -0.098996 2 C -0.099387 3 C 0.123648 4 C 0.068954 5 C 0.068949 6 C 0.123394 7 H 0.001903 8 H 0.001921 9 H -0.027093 10 H -0.021305 11 H -0.021299 12 H -0.027099 13 H -0.041905 14 H -0.041898 15 C 0.788441 16 H -0.078392 17 H -0.070682 18 C 0.345660 19 H 0.008101 20 C 0.345899 21 H 0.008146 22 O -0.678596 23 O -0.678365 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097093 2 C -0.097466 3 C 0.096554 4 C 0.005752 5 C 0.005746 6 C 0.096294 15 C 0.639367 18 C 0.353761 20 C 0.354045 22 O -0.678596 23 O -0.678365 Electronic spatial extent (au): = 1462.9385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= -0.0003 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0977 XY= -0.0010 XZ= 2.5914 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7870 ZZ= 3.3739 XY= -0.0010 XZ= 2.5914 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3444 YYY= 0.0032 ZZZ= -4.5867 XYY= -4.5874 XXY= -0.0050 XXZ= 2.3256 XZZ= 4.2953 YZZ= -0.0017 YYZ= -4.6289 XYZ= -0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4012 YYYY= -454.0309 ZZZZ= -400.8082 XXXY= -0.0116 XXXZ= 25.2342 YYYX= 0.0008 YYYZ= -0.0010 ZZZX= -1.4104 ZZZY= 0.0072 XXYY= -270.3243 XXZZ= -230.4656 YYZZ= -137.0201 XXYZ= -0.0072 YYXZ= 2.4751 ZZXY= 0.0019 N-N= 6.505224657195D+02 E-N=-2.466013498885D+03 KE= 4.958562879897D+02 Exact polarizability: 121.195 -0.004 96.577 6.400 -0.002 86.091 Approx polarizability: 204.024 -0.021 180.116 8.212 0.004 127.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.9550 -6.1527 -0.0008 -0.0007 0.0009 2.3683 Low frequencies --- 12.7583 98.5139 123.2459 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5922675 5.1139933 9.0110730 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.9549 98.5083 123.2415 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0878 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.08 0.09 -0.02 -0.02 0.00 -0.02 2 6 0.01 -0.06 -0.03 0.08 0.09 0.02 -0.02 0.00 -0.02 3 6 0.33 -0.08 -0.14 0.19 -0.06 0.01 -0.01 0.00 -0.03 4 6 0.00 0.00 0.02 0.07 -0.15 0.02 0.03 0.00 -0.04 5 6 0.00 0.00 0.02 -0.07 -0.15 -0.02 0.03 0.00 -0.04 6 6 0.33 0.08 -0.14 -0.19 -0.06 -0.01 -0.01 0.00 -0.03 7 1 -0.16 -0.01 0.14 -0.14 0.17 -0.03 -0.03 0.00 -0.01 8 1 -0.16 0.01 0.14 0.14 0.17 0.03 -0.03 0.00 -0.01 9 1 0.16 -0.06 -0.05 0.31 -0.06 0.07 -0.02 0.00 -0.03 10 1 -0.03 -0.01 0.14 0.09 -0.24 0.08 0.04 -0.01 -0.08 11 1 -0.03 0.01 0.14 -0.09 -0.24 -0.08 0.04 0.01 -0.08 12 1 0.16 0.06 -0.05 -0.31 -0.06 -0.07 -0.02 0.00 -0.03 13 1 -0.11 -0.02 -0.10 -0.07 -0.10 0.02 0.06 -0.01 -0.02 14 1 -0.11 0.02 -0.11 0.07 -0.10 -0.02 0.05 0.01 -0.02 15 6 -0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 -0.15 16 1 -0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 -0.63 17 1 -0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 -0.06 18 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 0.02 19 1 0.23 -0.15 -0.19 -0.07 -0.18 -0.15 0.04 0.00 0.01 20 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 0.02 21 1 0.23 0.15 -0.19 0.07 -0.18 0.15 0.04 0.00 0.01 22 8 -0.03 0.02 -0.03 0.03 0.08 0.15 -0.09 -0.01 0.13 23 8 -0.03 -0.02 -0.03 -0.03 0.08 -0.15 -0.09 0.01 0.13 4 5 6 A A A Frequencies -- 135.1225 172.9547 199.8714 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0264 0.4461 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 3 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 5 6 0.03 0.01 0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 6 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 7 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 8 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 9 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 10 1 -0.10 0.05 0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 11 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 12 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 1 0.20 0.04 0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 14 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 15 6 0.00 -0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 16 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 17 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 18 6 -0.06 0.07 0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 19 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 0.03 0.01 20 6 0.06 0.07 -0.09 0.02 0.00 -0.09 0.01 0.02 0.00 21 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 22 8 0.08 0.02 -0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 23 8 -0.08 0.02 0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 7 8 9 A A A Frequencies -- 244.3122 278.3904 369.6457 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 5 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 6 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 7 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 8 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 9 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 10 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 11 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 14 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 15 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 16 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 17 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 18 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 19 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 20 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 21 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 22 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 23 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8305 539.4904 592.9262 Red. masses -- 4.7183 4.0273 3.8955 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5672 0.8417 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.07 0.16 2 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.03 0.06 -0.16 3 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.11 0.03 -0.01 4 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 5 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.05 6 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.10 0.04 0.01 7 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 8 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 9 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 10 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 11 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 12 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 13 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 14 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 18 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 19 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.23 0.04 0.23 20 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 21 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 22 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 23 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 13 14 15 A A A Frequencies -- 595.6488 707.4186 745.6960 Red. masses -- 5.4318 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8930 31.6182 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 2 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 3 6 0.01 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 4 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 5 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 6 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 7 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 8 1 0.03 -0.21 0.07 0.31 -0.03 -0.24 0.27 -0.07 -0.22 9 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 10 1 -0.09 -0.04 0.03 0.00 0.02 -0.02 0.03 -0.04 -0.07 11 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 12 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 13 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 14 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 15 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 16 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 17 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 18 6 -0.06 -0.02 0.08 0.01 -0.02 0.03 -0.09 -0.02 -0.09 19 1 -0.21 0.00 0.15 -0.26 0.06 0.19 0.14 0.22 0.04 20 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 21 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 22 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.9355 811.9934 834.9588 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7148 0.0035 19.2609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 0.06 0.01 0.00 2 6 -0.03 0.00 0.03 0.10 -0.04 -0.03 -0.06 0.01 0.00 3 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.02 0.01 4 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 5 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 6 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 7 1 0.22 0.09 -0.21 0.15 0.00 -0.17 -0.14 -0.04 0.18 8 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 0.14 -0.05 -0.18 9 1 0.06 0.03 -0.08 -0.47 0.14 0.25 0.17 -0.05 -0.10 10 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.02 -0.05 11 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 -0.01 0.05 12 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 13 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.02 -0.15 14 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.01 0.15 15 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 16 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 17 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 18 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 19 1 0.36 -0.21 -0.32 0.18 -0.05 -0.21 0.36 -0.21 -0.42 20 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 21 1 0.37 0.21 -0.32 -0.17 -0.05 0.21 -0.36 -0.21 0.42 22 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.01 -0.01 23 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 840.1821 855.6422 875.7949 Red. masses -- 2.2423 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2021 20.3059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 -0.01 0.01 0.04 0.04 0.02 -0.03 2 6 -0.05 0.01 -0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 3 6 -0.03 0.08 -0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 4 6 0.11 0.14 0.10 0.04 -0.06 -0.08 -0.02 0.01 -0.01 5 6 0.11 -0.14 0.10 0.04 0.06 -0.08 0.02 0.01 0.01 6 6 -0.03 -0.08 -0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 7 1 -0.03 0.02 -0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 8 1 -0.03 -0.02 -0.09 0.26 0.01 -0.15 0.13 0.01 -0.10 9 1 -0.01 0.07 -0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 10 1 -0.08 0.41 0.35 -0.13 0.17 0.17 -0.01 0.04 -0.05 11 1 -0.08 -0.41 0.35 -0.13 -0.17 0.17 0.01 0.04 0.05 12 1 -0.01 -0.07 -0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 13 1 -0.21 0.15 -0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 14 1 -0.21 -0.15 -0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 15 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 16 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 18 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 19 1 0.04 -0.04 -0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 20 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.17 0.08 21 1 0.04 0.04 -0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8134 948.4762 961.8777 Red. masses -- 2.2220 3.1704 1.2946 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6385 48.5533 1.5864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.04 0.02 0.01 -0.04 0.03 -0.02 -0.04 2 6 0.04 0.04 0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 3 6 -0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 4 6 -0.05 0.04 -0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 5 6 0.05 0.04 0.14 0.01 0.01 0.04 0.00 0.04 -0.02 6 6 0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 7 1 -0.22 0.24 -0.07 -0.22 0.04 0.11 -0.24 -0.09 0.19 8 1 0.22 0.24 0.07 0.22 0.04 -0.11 -0.25 0.10 0.20 9 1 -0.05 -0.11 0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 10 1 -0.09 0.24 -0.28 -0.02 0.06 -0.06 -0.03 0.02 0.01 11 1 0.09 0.24 0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 12 1 0.05 -0.11 -0.25 0.05 -0.02 -0.08 0.50 0.07 -0.15 13 1 0.05 0.20 0.21 0.00 0.05 0.05 -0.02 0.15 0.02 14 1 -0.05 0.20 -0.21 0.00 0.05 -0.05 -0.01 -0.15 0.02 15 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 16 1 0.00 -0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 17 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 18 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 19 1 0.01 -0.11 -0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 20 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 21 1 -0.01 -0.11 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 22 8 -0.01 0.04 -0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 23 8 0.01 0.04 0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 962.4820 1006.9258 1012.1110 Red. masses -- 1.7849 5.4115 1.7602 Frc consts -- 0.9742 3.2327 1.0624 IR Inten -- 12.8679 19.5938 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.00 -0.03 0.08 0.06 0.05 2 6 0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 3 6 -0.01 -0.10 0.02 -0.02 0.03 0.04 0.05 -0.09 -0.04 4 6 -0.02 0.04 0.06 0.01 -0.02 -0.01 0.02 0.03 0.08 5 6 0.02 0.04 -0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 6 6 0.01 -0.10 -0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 7 1 0.52 0.13 -0.33 -0.09 -0.01 0.04 -0.15 -0.02 0.27 8 1 -0.51 0.13 0.32 -0.09 0.01 0.04 0.15 -0.03 -0.27 9 1 0.12 -0.11 0.01 0.23 -0.01 -0.02 -0.49 0.00 0.33 10 1 0.02 0.06 -0.09 -0.02 0.04 0.00 0.04 0.01 0.05 11 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 12 1 -0.14 -0.12 0.00 0.24 0.01 -0.03 0.48 0.00 -0.33 13 1 -0.06 0.07 -0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 14 1 0.06 0.08 0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 15 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 16 1 0.00 0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 17 1 0.00 0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 18 6 0.01 0.02 -0.01 -0.21 0.06 -0.18 0.02 -0.02 -0.01 19 1 0.07 0.04 -0.01 -0.15 0.24 -0.08 -0.08 0.01 0.05 20 6 -0.01 0.01 0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 21 1 -0.08 0.04 0.01 -0.15 -0.24 -0.08 0.08 0.01 -0.05 22 8 0.00 -0.02 0.00 0.05 -0.16 0.02 0.01 0.01 0.00 23 8 0.00 -0.02 0.00 0.05 0.16 0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1022.2488 1053.6147 1071.0822 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1592 5.9491 97.2737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 -0.07 0.03 0.02 0.06 0.01 0.03 0.00 2 6 -0.11 0.11 -0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 3 6 0.05 0.13 -0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 4 6 0.03 -0.15 0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 5 6 0.03 0.15 0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 6 6 0.05 -0.13 -0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 7 1 0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 0.08 0.01 8 1 0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 9 1 0.15 0.17 0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 10 1 0.05 -0.32 0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 11 1 0.05 0.32 0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 12 1 0.15 -0.17 0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 13 1 0.03 0.17 0.06 0.25 -0.05 0.38 0.00 0.12 0.05 14 1 0.03 -0.17 0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 15 6 -0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 16 1 -0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 17 1 -0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 18 6 0.01 0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 19 1 -0.01 0.13 0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 20 6 0.01 -0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 21 1 -0.01 -0.13 0.08 0.06 0.00 0.03 0.29 -0.50 0.16 22 8 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 23 8 0.01 0.00 0.01 0.02 -0.01 0.01 0.08 0.00 0.06 31 32 33 A A A Frequencies -- 1095.2412 1111.4624 1158.0962 Red. masses -- 3.1509 1.7231 1.4830 Frc consts -- 2.2269 1.2541 1.1719 IR Inten -- 0.6333 0.6261 6.9875 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 0.00 0.00 0.00 3 6 -0.02 -0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.04 0.00 -0.01 0.02 -0.11 0.05 0.00 0.00 0.00 5 6 -0.04 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 6 6 0.02 -0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 7 1 -0.01 0.01 0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 8 1 0.01 0.01 -0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 9 1 0.04 -0.03 -0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 10 1 -0.01 0.05 0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 11 1 0.01 0.05 -0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 12 1 -0.04 -0.03 0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 13 1 0.05 -0.01 0.08 0.03 0.24 0.11 0.01 0.03 0.02 14 1 -0.05 -0.01 -0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 15 6 0.00 -0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 16 1 0.00 0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 17 1 0.00 0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 18 6 0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 0.01 19 1 0.59 -0.11 -0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 20 6 -0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 0.01 21 1 -0.58 -0.12 0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 22 8 0.10 0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 23 8 -0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5116 1184.7513 1206.1408 Red. masses -- 1.1414 1.1723 1.8394 Frc consts -- 0.9435 0.9695 1.5766 IR Inten -- 46.9419 0.2320 208.1126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.02 0.04 -0.02 0.00 -0.01 0.00 2 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 0.01 0.00 3 6 0.03 0.00 0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 4 6 -0.01 0.02 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.01 5 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 6 6 0.02 0.00 0.01 0.04 -0.04 0.05 0.01 -0.01 0.00 7 1 -0.16 0.35 -0.14 -0.18 0.38 -0.16 0.10 -0.23 0.09 8 1 -0.18 -0.40 -0.16 0.15 0.33 0.13 0.10 0.23 0.09 9 1 0.20 0.02 0.40 -0.28 -0.05 -0.43 -0.10 0.00 -0.18 10 1 -0.06 0.29 -0.19 0.01 -0.04 0.03 -0.02 0.01 -0.02 11 1 -0.06 -0.28 -0.19 -0.02 -0.08 -0.05 -0.02 -0.01 -0.02 12 1 0.16 -0.02 0.33 0.31 -0.05 0.48 -0.10 0.00 -0.18 13 1 0.02 0.03 0.05 0.00 -0.10 -0.04 0.07 0.27 0.20 14 1 0.02 -0.02 0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 15 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 16 1 0.04 0.00 0.06 0.00 0.02 0.00 0.09 0.00 0.09 17 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 18 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 19 1 0.00 0.03 0.05 0.00 0.00 0.00 0.31 0.31 0.18 20 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 21 1 0.00 -0.03 0.05 0.00 -0.01 0.01 0.31 -0.31 0.18 22 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 23 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 37 38 39 A A A Frequencies -- 1207.9830 1236.3022 1298.8929 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1243 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.01 -0.02 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.01 0.02 6 6 0.00 0.00 0.00 0.04 -0.01 -0.02 -0.02 0.00 0.01 7 1 0.00 -0.01 0.00 0.05 -0.14 0.05 0.02 -0.02 0.00 8 1 0.00 -0.01 0.00 0.05 0.14 0.05 -0.02 -0.02 0.00 9 1 0.01 0.00 0.01 -0.10 0.02 -0.03 0.01 0.01 0.04 10 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 -0.07 0.40 -0.14 11 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 0.07 0.40 0.14 12 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 -0.01 0.01 -0.04 13 1 0.00 0.01 0.00 0.10 0.41 0.33 -0.04 -0.51 -0.21 14 1 0.00 0.01 0.00 0.10 -0.41 0.33 0.04 -0.51 0.21 15 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 16 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 17 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 -0.03 0.00 18 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 19 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 0.03 0.05 0.02 20 6 0.00 0.00 0.01 -0.01 0.01 -0.03 0.01 -0.01 0.01 21 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 -0.03 0.05 -0.02 22 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 23 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2528 1318.6893 1371.3458 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 2 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 4 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 5 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 6 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 7 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 8 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 9 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 10 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 11 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 13 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.19 14 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 17 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 18 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 19 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 20 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 21 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 22 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4336 1453.8151 1464.4734 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0210 4.2186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 2 6 0.01 0.06 0.00 -0.04 -0.06 -0.03 0.00 0.00 0.00 3 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 4 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 5 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 6 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 7 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 8 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 9 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 10 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 11 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 12 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 13 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 14 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 15 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 16 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 17 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 18 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 19 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 20 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 21 1 -0.01 0.00 0.01 -0.38 0.15 -0.17 -0.10 0.14 -0.05 22 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 23 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.7934 1521.1306 1540.2693 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0697 1.3317 6.2178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 0.02 -0.06 0.02 2 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 0.02 0.06 0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 5 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 6 6 0.09 0.00 0.12 -0.01 0.01 -0.01 -0.02 0.02 -0.02 7 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 -0.03 0.05 -0.02 8 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 -0.03 -0.05 -0.02 9 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 -0.02 0.03 10 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 0.23 -0.26 -0.34 11 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 12 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 13 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 14 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 15 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.08 17 1 0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 0.02 18 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 19 1 0.11 0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 -0.05 20 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 21 1 0.11 -0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 -0.05 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.5595 1583.0269 1601.6584 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0919 7.1360 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 2 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.15 0.12 0.16 3 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 4 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 5 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 6 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 7 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 8 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.44 -0.04 9 1 0.06 0.09 0.02 0.00 0.00 0.00 0.14 -0.10 0.25 10 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 11 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 13 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 14 1 -0.28 -0.09 -0.22 0.04 0.03 0.03 0.11 0.06 0.09 15 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 16 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 17 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 18 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 19 1 0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 20 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 21 1 0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 22 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3639 3021.0005 3036.2971 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5678 106.8212 72.4642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 5 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 11 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 14 1 0.46 -0.22 -0.47 0.02 -0.01 -0.02 0.45 -0.21 -0.45 15 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.52 0.00 -0.12 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 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 0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2349 3069.1600 3087.4347 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3313 7.6706 35.9459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 5 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.06 0.02 0.02 0.62 0.24 0.18 0.60 0.24 0.18 11 1 0.06 -0.02 0.02 -0.63 0.25 -0.18 0.60 -0.24 0.18 12 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 14 1 0.00 0.00 0.00 0.06 -0.04 -0.08 0.12 -0.07 -0.14 15 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 17 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4978 3159.2628 3171.8908 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9094 5.8048 49.5666 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 7 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 8 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 9 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 10 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 11 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 12 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8105 3290.8771 3307.6193 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7640 0.0868 1.5907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 19 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.17 -0.43 0.52 20 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 21 1 0.00 0.00 0.00 0.18 0.43 0.52 0.18 0.44 0.53 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.865131782.121141902.47640 X 0.99987 0.00000 0.01598 Y 0.00000 1.00000 -0.00008 Z -0.01598 0.00008 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.4 (Joules/Mol) 121.69726 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.32 194.41 248.84 287.57 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.64 1383.93 1384.80 1448.74 1456.20 1470.79 1515.91 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.81 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.56 2216.10 2243.86 2277.62 2304.43 4341.31 4346.54 4368.55 4404.43 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.564 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431456D-73 -73.365063 -168.929301 Total V=0 0.691106D+16 15.839544 36.471899 Vib (Bot) 0.913478D-87 -87.039302 -200.415399 Vib (Bot) 1 0.208395D+01 0.318888 0.734266 Vib (Bot) 2 0.165693D+01 0.219303 0.504964 Vib (Bot) 3 0.150677D+01 0.178047 0.409969 Vib (Bot) 4 0.116406D+01 0.065977 0.151917 Vib (Bot) 5 0.997667D+00 -0.001014 -0.002335 Vib (Bot) 6 0.800994D+00 -0.096371 -0.221902 Vib (Bot) 7 0.691205D+00 -0.160393 -0.369319 Vib (Bot) 8 0.492642D+00 -0.307468 -0.707972 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135126 Vib (Bot) 10 0.293817D+00 -0.531923 -1.224799 Vib (Bot) 11 0.253666D+00 -0.595738 -1.371738 Vib (Bot) 12 0.251805D+00 -0.598935 -1.379098 Vib (V=0) 0.146321D+03 2.165306 4.985800 Vib (V=0) 1 0.264309D+01 0.422113 0.971950 Vib (V=0) 2 0.223072D+01 0.348446 0.802326 Vib (V=0) 3 0.208756D+01 0.319640 0.735998 Vib (V=0) 4 0.176690D+01 0.247213 0.569228 Vib (V=0) 5 0.161595D+01 0.208427 0.479922 Vib (V=0) 6 0.144424D+01 0.159640 0.367584 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 Vib (V=0) 8 0.120192D+01 0.079877 0.183923 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058105 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640707D+06 5.806660 13.370328 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011848 -0.000013167 -0.000006128 2 6 -0.000008085 0.000010199 -0.000001454 3 6 -0.000000404 0.000012221 0.000001161 4 6 0.000006631 -0.000006737 0.000008151 5 6 0.000007232 0.000005038 0.000015831 6 6 -0.000024803 -0.000005939 -0.000005354 7 1 0.000000292 -0.000001233 -0.000000524 8 1 -0.000000535 0.000000528 -0.000001452 9 1 -0.000000726 0.000000231 -0.000005918 10 1 -0.000011161 -0.000005616 -0.000008378 11 1 -0.000007578 0.000005079 -0.000010444 12 1 0.000006023 0.000000967 -0.000001799 13 1 -0.000003747 -0.000001632 0.000000787 14 1 -0.000003306 0.000001150 0.000001617 15 6 0.000045857 -0.000001084 -0.000040069 16 1 0.000001068 -0.000001316 -0.000003443 17 1 0.000010249 0.000000035 -0.000003843 18 6 -0.000015073 -0.000029407 0.000008896 19 1 0.000001627 -0.000002037 0.000002067 20 6 0.000020625 0.000032138 0.000021166 21 1 -0.000007126 0.000001970 -0.000005490 22 8 -0.000018180 -0.000053605 0.000015941 23 8 -0.000010729 0.000052217 0.000018678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053605 RMS 0.000015244 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045577 RMS 0.000006294 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41327 0.41739 0.43944 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D94 1 -0.56558 -0.56519 -0.16959 0.16957 0.14498 D98 D87 D85 R24 D11 1 -0.14493 -0.11839 0.11837 0.11437 -0.11054 Angle between quadratic step and forces= 81.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028833 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62029 0.00001 0.00000 0.00000 0.00000 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62038 0.00000 0.00000 -0.00009 -0.00009 2.62029 R5 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R6 2.86318 0.00000 0.00000 -0.00002 -0.00002 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37489 -0.00001 0.00000 0.00098 0.00098 4.37588 R9 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R10 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R11 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.86312 0.00000 0.00000 0.00005 0.00005 2.86316 R13 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R14 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R15 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R16 4.37639 -0.00001 0.00000 -0.00047 -0.00047 4.37592 R17 4.44361 -0.00001 0.00000 -0.00246 -0.00246 4.44115 R18 4.44352 0.00000 0.00000 -0.00236 -0.00236 4.44116 R19 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R20 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R21 2.69199 -0.00004 0.00000 -0.00020 -0.00020 2.69179 R22 2.69194 -0.00005 0.00000 -0.00015 -0.00015 2.69179 R23 2.03577 0.00000 0.00000 -0.00002 -0.00002 2.03574 R24 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R25 2.63231 -0.00002 0.00000 -0.00011 -0.00011 2.63220 R26 2.03573 0.00000 0.00000 0.00002 0.00002 2.03574 R27 2.63215 -0.00001 0.00000 0.00005 0.00005 2.63220 A1 2.06746 0.00000 0.00000 -0.00005 -0.00005 2.06741 A2 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A3 2.09936 0.00000 0.00000 0.00002 0.00002 2.09938 A4 2.06735 0.00000 0.00000 0.00006 0.00006 2.06741 A5 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09941 0.00000 0.00000 -0.00003 -0.00003 2.09938 A7 2.09860 0.00000 0.00000 0.00018 0.00018 2.09877 A8 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A9 1.72752 0.00000 0.00000 -0.00018 -0.00018 1.72734 A10 2.01638 0.00000 0.00000 0.00006 0.00006 2.01644 A11 1.63607 0.00000 0.00000 -0.00028 -0.00028 1.63579 A12 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73924 A13 1.96754 0.00000 0.00000 -0.00002 -0.00002 1.96752 A14 1.91111 -0.00001 0.00000 -0.00012 -0.00012 1.91100 A15 1.87937 0.00000 0.00000 0.00009 0.00009 1.87947 A16 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A17 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A18 1.84427 0.00000 0.00000 0.00001 0.00001 1.84427 A19 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A20 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A21 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A22 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A23 1.87943 0.00000 0.00000 0.00003 0.00003 1.87947 A24 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A25 2.09876 0.00000 0.00000 0.00002 0.00002 2.09878 A26 2.08089 0.00000 0.00000 -0.00007 -0.00007 2.08081 A27 1.72722 0.00000 0.00000 0.00012 0.00012 1.72733 A28 2.01645 0.00000 0.00000 -0.00001 -0.00001 2.01644 A29 1.63573 0.00000 0.00000 0.00005 0.00005 1.63578 A30 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A31 2.15579 -0.00001 0.00000 -0.00011 -0.00011 2.15568 A32 2.15590 -0.00001 0.00000 -0.00022 -0.00022 2.15568 A33 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A34 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A35 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A36 1.91787 0.00000 0.00000 0.00001 0.00001 1.91789 A37 1.91792 0.00000 0.00000 -0.00004 -0.00004 1.91789 A38 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A39 1.05485 0.00001 0.00000 0.00068 0.00068 1.05553 A40 1.82358 0.00000 0.00000 0.00040 0.00040 1.82399 A41 1.82350 0.00000 0.00000 0.00048 0.00048 1.82398 A42 1.54441 0.00000 0.00000 -0.00027 -0.00027 1.54414 A43 1.86448 0.00000 0.00000 -0.00018 -0.00018 1.86430 A44 1.86560 0.00001 0.00000 -0.00003 -0.00003 1.86557 A45 2.21832 0.00000 0.00000 0.00021 0.00021 2.21853 A46 1.99444 0.00000 0.00000 0.00007 0.00007 1.99452 A47 1.90225 -0.00001 0.00000 0.00003 0.00003 1.90228 A48 1.86415 0.00000 0.00000 0.00014 0.00014 1.86429 A49 1.54392 0.00000 0.00000 0.00021 0.00021 1.54413 A50 1.86552 0.00001 0.00000 0.00006 0.00006 1.86557 A51 2.21857 0.00000 0.00000 -0.00004 -0.00004 2.21853 A52 1.90241 -0.00001 0.00000 -0.00013 -0.00013 1.90228 A53 1.99460 0.00000 0.00000 -0.00008 -0.00008 1.99452 A54 1.86544 0.00001 0.00000 0.00000 0.00000 1.86544 A55 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 D1 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D2 2.90014 0.00000 0.00000 -0.00011 -0.00011 2.90002 D3 -2.89994 0.00000 0.00000 -0.00008 -0.00008 -2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.60086 0.00000 0.00000 0.00006 0.00006 0.60092 D6 -2.99618 0.00000 0.00000 -0.00011 -0.00011 -2.99629 D7 -1.13875 0.00000 0.00000 -0.00007 -0.00007 -1.13883 D8 -2.78344 0.00000 0.00000 -0.00006 -0.00006 -2.78350 D9 -0.09731 0.00000 0.00000 -0.00023 -0.00023 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01818,0.00005360,-0.00001594,0.00001073,-0.00005222,-0.00001868|||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 12 minutes 44.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 06 15:55:11 2017.