Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4952. 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 17-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Exo_TSPM6.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-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 O -1.68352 1.17078 -0.24656 C -0.63205 -0.73321 -0.96519 H -0.38109 -1.48528 -1.6904 C -0.62824 0.65957 -1.02819 H -0.31839 1.35902 -1.77859 O -1.70931 -1.1571 -0.15026 C -2.36639 0.03557 0.3526 H -2.23319 0.08052 1.44105 H -3.40506 0.03299 -0.00403 C 2.04229 0.65373 -0.72109 H 2.64336 1.15207 -1.47561 C 1.1489 1.35604 0.06576 H 1.00572 2.42744 -0.06892 C 2.00325 -0.75837 -0.67729 H 2.57712 -1.33725 -1.39325 C 1.05877 -1.35533 0.14331 H 0.87649 -2.42964 0.09368 C 0.71271 0.82349 1.40501 H -0.27937 1.24069 1.67236 H 1.41744 1.20901 2.17146 C 0.68505 -0.71606 1.45789 H -0.31007 -1.07719 1.78571 H 1.40394 -1.07436 2.22432 Add virtual bond connecting atoms C12 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.00D+00. Add virtual bond connecting atoms H22 and H8 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4092 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.454 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0745 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3942 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4157 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1153 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0716 calculate D2E/DX2 analytically ! ! R8 R(4,12) 2.2 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4516 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0975 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0982 calculate D2E/DX2 analytically ! ! R12 R(8,22) 2.271 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0858 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.3822 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.4133 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(12,18) 1.5058 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0849 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.3863 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0908 calculate D2E/DX2 analytically ! ! R21 R(16,21) 1.5088 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.1089 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.1103 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.5407 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.1082 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.1102 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 107.28 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 131.9189 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 110.8953 calculate D2E/DX2 analytically ! ! A4 A(3,2,16) 87.7732 calculate D2E/DX2 analytically ! ! A5 A(4,2,6) 109.0992 calculate D2E/DX2 analytically ! ! A6 A(4,2,16) 108.3784 calculate D2E/DX2 analytically ! ! A7 A(6,2,16) 102.6217 calculate D2E/DX2 analytically ! ! A8 A(1,4,2) 109.5891 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 111.6013 calculate D2E/DX2 analytically ! ! A10 A(1,4,12) 102.3726 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 133.1948 calculate D2E/DX2 analytically ! ! A12 A(2,4,12) 107.2169 calculate D2E/DX2 analytically ! ! A13 A(5,4,12) 84.7216 calculate D2E/DX2 analytically ! ! A14 A(2,6,7) 107.3275 calculate D2E/DX2 analytically ! ! A15 A(1,7,6) 106.628 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 108.6461 calculate D2E/DX2 analytically ! ! A17 A(1,7,9) 108.1928 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 108.801 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 108.2823 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 115.9093 calculate D2E/DX2 analytically ! ! A21 A(7,8,22) 103.4389 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 121.3456 calculate D2E/DX2 analytically ! ! A23 A(11,10,14) 119.6958 calculate D2E/DX2 analytically ! ! A24 A(12,10,14) 118.1751 calculate D2E/DX2 analytically ! ! A25 A(4,12,10) 94.4845 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 98.2632 calculate D2E/DX2 analytically ! ! A27 A(4,12,18) 95.5258 calculate D2E/DX2 analytically ! ! A28 A(10,12,13) 120.9529 calculate D2E/DX2 analytically ! ! A29 A(10,12,18) 120.9196 calculate D2E/DX2 analytically ! ! A30 A(13,12,18) 114.8185 calculate D2E/DX2 analytically ! ! A31 A(10,14,15) 119.8713 calculate D2E/DX2 analytically ! ! A32 A(10,14,16) 117.866 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 121.4165 calculate D2E/DX2 analytically ! ! A34 A(2,16,14) 96.1847 calculate D2E/DX2 analytically ! ! A35 A(2,16,17) 97.5988 calculate D2E/DX2 analytically ! ! A36 A(2,16,21) 97.6994 calculate D2E/DX2 analytically ! ! A37 A(14,16,17) 120.7318 calculate D2E/DX2 analytically ! ! A38 A(14,16,21) 120.1365 calculate D2E/DX2 analytically ! ! A39 A(17,16,21) 114.5536 calculate D2E/DX2 analytically ! ! A40 A(12,18,19) 109.9079 calculate D2E/DX2 analytically ! ! A41 A(12,18,20) 107.8963 calculate D2E/DX2 analytically ! ! A42 A(12,18,21) 112.8998 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 105.7108 calculate D2E/DX2 analytically ! ! A44 A(19,18,21) 110.5852 calculate D2E/DX2 analytically ! ! A45 A(20,18,21) 109.5529 calculate D2E/DX2 analytically ! ! A46 A(16,21,18) 112.894 calculate D2E/DX2 analytically ! ! A47 A(16,21,22) 110.0042 calculate D2E/DX2 analytically ! ! A48 A(16,21,23) 107.7192 calculate D2E/DX2 analytically ! ! A49 A(18,21,22) 110.6033 calculate D2E/DX2 analytically ! ! A50 A(18,21,23) 109.5451 calculate D2E/DX2 analytically ! ! A51 A(22,21,23) 105.7868 calculate D2E/DX2 analytically ! ! A52 A(8,22,21) 123.3244 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,2) 0.9885 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,5) 158.2559 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,12) -112.5714 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,6) -2.3419 calculate D2E/DX2 analytically ! ! D5 D(4,1,7,8) 114.7714 calculate D2E/DX2 analytically ! ! D6 D(4,1,7,9) -118.6223 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,1) 145.709 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) -4.764 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,12) -103.9031 calculate D2E/DX2 analytically ! ! D10 D(6,2,4,1) 0.8099 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,5) -149.6631 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,12) 111.1979 calculate D2E/DX2 analytically ! ! D13 D(16,2,4,1) -110.2113 calculate D2E/DX2 analytically ! ! D14 D(16,2,4,5) 99.3157 calculate D2E/DX2 analytically ! ! D15 D(16,2,4,12) 0.1767 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,7) -155.0194 calculate D2E/DX2 analytically ! ! D17 D(4,2,6,7) -2.2766 calculate D2E/DX2 analytically ! ! D18 D(16,2,6,7) 112.5238 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,14) 75.2417 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) -46.9682 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,21) -163.1408 calculate D2E/DX2 analytically ! ! D22 D(4,2,16,14) -58.515 calculate D2E/DX2 analytically ! ! D23 D(4,2,16,17) 179.275 calculate D2E/DX2 analytically ! ! D24 D(4,2,16,21) 63.1024 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,14) -173.8384 calculate D2E/DX2 analytically ! ! D26 D(6,2,16,17) 63.9517 calculate D2E/DX2 analytically ! ! D27 D(6,2,16,21) -52.2209 calculate D2E/DX2 analytically ! ! D28 D(1,4,12,10) 173.3965 calculate D2E/DX2 analytically ! ! D29 D(1,4,12,13) -64.4144 calculate D2E/DX2 analytically ! ! D30 D(1,4,12,18) 51.7008 calculate D2E/DX2 analytically ! ! D31 D(2,4,12,10) 58.0988 calculate D2E/DX2 analytically ! ! D32 D(2,4,12,13) -179.7121 calculate D2E/DX2 analytically ! ! D33 D(2,4,12,18) -63.5968 calculate D2E/DX2 analytically ! ! D34 D(5,4,12,10) -75.6116 calculate D2E/DX2 analytically ! ! D35 D(5,4,12,13) 46.5775 calculate D2E/DX2 analytically ! ! D36 D(5,4,12,18) 162.6928 calculate D2E/DX2 analytically ! ! D37 D(2,6,7,1) 2.8213 calculate D2E/DX2 analytically ! ! D38 D(2,6,7,8) -114.1892 calculate D2E/DX2 analytically ! ! D39 D(2,6,7,9) 119.0419 calculate D2E/DX2 analytically ! ! D40 D(1,7,8,22) -89.2875 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,22) 26.4284 calculate D2E/DX2 analytically ! ! D42 D(9,7,8,22) 148.6903 calculate D2E/DX2 analytically ! ! D43 D(7,8,22,21) 68.4334 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,4) 104.0196 calculate D2E/DX2 analytically ! ! D45 D(11,10,12,13) 1.5959 calculate D2E/DX2 analytically ! ! D46 D(11,10,12,18) -156.7987 calculate D2E/DX2 analytically ! ! D47 D(14,10,12,4) -65.8087 calculate D2E/DX2 analytically ! ! D48 D(14,10,12,13) -168.2324 calculate D2E/DX2 analytically ! ! D49 D(14,10,12,18) 33.373 calculate D2E/DX2 analytically ! ! D50 D(11,10,14,15) 0.3179 calculate D2E/DX2 analytically ! ! D51 D(11,10,14,16) -169.3019 calculate D2E/DX2 analytically ! ! D52 D(12,10,14,15) 170.3192 calculate D2E/DX2 analytically ! ! D53 D(12,10,14,16) 0.6994 calculate D2E/DX2 analytically ! ! D54 D(4,12,18,19) -56.5054 calculate D2E/DX2 analytically ! ! D55 D(4,12,18,20) -171.3135 calculate D2E/DX2 analytically ! ! D56 D(4,12,18,21) 67.4756 calculate D2E/DX2 analytically ! ! D57 D(10,12,18,19) -155.104 calculate D2E/DX2 analytically ! ! D58 D(10,12,18,20) 90.0878 calculate D2E/DX2 analytically ! ! D59 D(10,12,18,21) -31.1231 calculate D2E/DX2 analytically ! ! D60 D(13,12,18,19) 45.2553 calculate D2E/DX2 analytically ! ! D61 D(13,12,18,20) -69.5528 calculate D2E/DX2 analytically ! ! D62 D(13,12,18,21) 169.2362 calculate D2E/DX2 analytically ! ! D63 D(10,14,16,2) 67.3572 calculate D2E/DX2 analytically ! ! D64 D(10,14,16,17) 170.0172 calculate D2E/DX2 analytically ! ! D65 D(10,14,16,21) -35.2773 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,2) -102.0935 calculate D2E/DX2 analytically ! ! D67 D(15,14,16,17) 0.5665 calculate D2E/DX2 analytically ! ! D68 D(15,14,16,21) 155.2719 calculate D2E/DX2 analytically ! ! D69 D(2,16,21,18) -67.4816 calculate D2E/DX2 analytically ! ! D70 D(2,16,21,22) 56.5915 calculate D2E/DX2 analytically ! ! D71 D(2,16,21,23) 171.4428 calculate D2E/DX2 analytically ! ! D72 D(14,16,21,18) 34.3005 calculate D2E/DX2 analytically ! ! D73 D(14,16,21,22) 158.3736 calculate D2E/DX2 analytically ! ! D74 D(14,16,21,23) -86.7751 calculate D2E/DX2 analytically ! ! D75 D(17,16,21,18) -169.5143 calculate D2E/DX2 analytically ! ! D76 D(17,16,21,22) -45.4412 calculate D2E/DX2 analytically ! ! D77 D(17,16,21,23) 69.41 calculate D2E/DX2 analytically ! ! D78 D(12,18,21,16) -1.8218 calculate D2E/DX2 analytically ! ! D79 D(12,18,21,22) -125.5651 calculate D2E/DX2 analytically ! ! D80 D(12,18,21,23) 118.2109 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,16) 121.7859 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) -1.9574 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) -118.1814 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,16) -122.0884 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 114.1682 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) -2.0557 calculate D2E/DX2 analytically ! ! D87 D(16,21,22,8) -97.7279 calculate D2E/DX2 analytically ! ! D88 D(18,21,22,8) 27.6634 calculate D2E/DX2 analytically ! ! D89 D(23,21,22,8) 146.1991 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.683524 1.170775 -0.246564 2 6 0 -0.632048 -0.733205 -0.965189 3 1 0 -0.381085 -1.485278 -1.690401 4 6 0 -0.628235 0.659571 -1.028192 5 1 0 -0.318391 1.359021 -1.778589 6 8 0 -1.709314 -1.157103 -0.150257 7 6 0 -2.366387 0.035573 0.352600 8 1 0 -2.233192 0.080522 1.441049 9 1 0 -3.405061 0.032993 -0.004029 10 6 0 2.042289 0.653733 -0.721094 11 1 0 2.643361 1.152065 -1.475605 12 6 0 1.148901 1.356036 0.065758 13 1 0 1.005723 2.427438 -0.068920 14 6 0 2.003251 -0.758374 -0.677294 15 1 0 2.577120 -1.337251 -1.393245 16 6 0 1.058774 -1.355325 0.143312 17 1 0 0.876491 -2.429644 0.093676 18 6 0 0.712709 0.823486 1.405011 19 1 0 -0.279371 1.240691 1.672361 20 1 0 1.417437 1.209009 2.171456 21 6 0 0.685046 -0.716061 1.457886 22 1 0 -0.310070 -1.077190 1.785709 23 1 0 1.403937 -1.074360 2.224322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.290669 0.000000 3 H 3.291752 1.074490 0.000000 4 C 1.409222 1.394205 2.258314 0.000000 5 H 2.060613 2.266586 2.846356 1.071601 0.000000 6 O 2.330012 1.415735 2.060081 2.289062 3.304090 7 C 1.453954 2.309874 3.229282 2.305891 3.238482 8 H 2.082984 3.002631 3.960809 3.001389 3.958168 9 H 2.077754 3.033231 3.780665 3.025272 3.799335 10 C 3.791331 3.022459 3.374562 2.688130 2.681145 11 H 4.498091 3.813538 4.018580 3.338573 2.984394 12 C 2.855608 2.932500 3.673965 2.200001 2.356814 13 H 2.973686 3.670866 4.456656 2.591404 2.412003 14 C 4.183235 2.651097 2.690694 3.009720 3.329600 15 H 5.075250 3.293458 2.976775 3.794056 3.975218 16 C 3.748784 2.115346 2.335077 2.877191 3.599717 17 H 4.430853 2.504953 2.378288 3.614697 4.391708 18 C 2.930911 3.138392 4.013521 2.783069 3.388993 19 H 2.378825 3.313203 4.330060 2.784312 3.453199 20 H 3.932460 4.220323 5.040615 3.837239 4.317228 21 C 3.474971 2.757956 3.411750 3.130120 3.973364 22 H 3.327139 2.790956 3.500703 3.321988 4.317339 23 H 4.547343 3.799290 4.322061 4.208929 4.991097 6 7 8 9 10 6 O 0.000000 7 C 1.451581 0.000000 8 H 2.082887 1.097489 0.000000 9 H 2.076841 1.098196 1.861125 0.000000 10 C 4.204701 4.579450 4.825264 5.529297 0.000000 11 H 5.102410 5.448529 5.782374 6.324655 1.085776 12 C 3.812076 3.766052 3.867417 4.742772 1.382211 13 H 4.497441 4.155698 4.275347 5.019222 2.155419 14 C 3.770927 4.559032 4.810257 5.507212 1.413325 15 H 4.466653 5.419491 5.760417 6.292375 2.168375 16 C 2.790660 3.702719 3.818746 4.677067 2.398085 17 H 2.892274 4.081739 4.217402 4.940224 3.395607 18 C 3.493964 3.348016 3.038359 4.423381 2.513349 19 H 3.334080 2.747674 2.284056 3.746833 3.385742 20 H 4.556908 4.359187 3.890253 5.419616 3.010916 21 C 2.917808 3.331344 3.025052 4.407636 2.909708 22 H 2.390028 2.742350 2.271010 3.743613 3.848863 23 H 3.916351 4.353233 3.895636 5.414632 3.474086 11 12 13 14 15 11 H 0.000000 12 C 2.156575 0.000000 13 H 2.507428 1.089284 0.000000 14 C 2.167214 2.398493 3.393314 0.000000 15 H 2.491559 3.379688 4.289057 1.084901 0.000000 16 C 3.379173 2.713967 3.789083 1.386283 2.160257 17 H 4.291050 3.795571 4.861521 2.158038 2.509262 18 C 3.483293 1.505813 2.197952 2.916123 3.996880 19 H 4.296499 2.152775 2.468176 3.837643 4.919681 20 H 3.848011 2.127838 2.583285 3.511289 4.531600 21 C 3.991273 2.539049 3.509353 2.509671 3.477753 22 H 4.932393 3.317743 4.177724 3.394036 4.302237 23 H 4.492505 3.260562 4.204774 2.979664 3.812120 16 17 18 19 20 16 C 0.000000 17 H 1.090803 0.000000 18 C 2.541429 3.511307 0.000000 19 H 3.296653 4.159281 1.108945 0.000000 20 H 3.289045 4.224877 1.110274 1.768971 0.000000 21 C 1.508786 2.198656 1.540703 2.192026 2.179787 22 H 2.156052 2.469825 2.191706 2.320854 2.891330 23 H 2.128070 2.579660 2.179653 2.915073 2.284021 21 22 23 21 C 0.000000 22 H 1.108214 0.000000 23 H 1.110228 1.769240 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 8 0 1.683524 -1.170775 -0.246564 2 6 0 0.632048 0.733205 -0.965189 3 1 0 0.381085 1.485278 -1.690401 4 6 0 0.628235 -0.659571 -1.028192 5 1 0 0.318391 -1.359021 -1.778589 6 8 0 1.709314 1.157103 -0.150257 7 6 0 2.366387 -0.035573 0.352600 8 1 0 2.233192 -0.080522 1.441049 9 1 0 3.405061 -0.032994 -0.004029 10 6 0 -2.042289 -0.653733 -0.721094 11 1 0 -2.643361 -1.152065 -1.475605 12 6 0 -1.148901 -1.356036 0.065758 13 1 0 -1.005723 -2.427438 -0.068920 14 6 0 -2.003251 0.758374 -0.677294 15 1 0 -2.577120 1.337251 -1.393245 16 6 0 -1.058774 1.355325 0.143312 17 1 0 -0.876491 2.429644 0.093676 18 6 0 -0.712709 -0.823486 1.405011 19 1 0 0.279371 -1.240691 1.672361 20 1 0 -1.417437 -1.209009 2.171456 21 6 0 -0.685046 0.716061 1.457886 22 1 0 0.310070 1.077190 1.785709 23 1 0 -1.403937 1.074360 2.224322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9011926 1.0972164 1.0216841 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3849780780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.555948865463E-02 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=9.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.68D-04 Max=2.82D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.85D-05 Max=4.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.82D-06 Max=8.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.63D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.81D-07 Max=6.00D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 50 RMS=9.97D-08 Max=1.46D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.70D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17091 -1.08423 -1.06239 -0.97248 -0.94767 Alpha occ. eigenvalues -- -0.94493 -0.87205 -0.80621 -0.78474 -0.76408 Alpha occ. eigenvalues -- -0.65801 -0.64664 -0.62490 -0.59899 -0.57284 Alpha occ. eigenvalues -- -0.57102 -0.55790 -0.52497 -0.50451 -0.50111 Alpha occ. eigenvalues -- -0.49149 -0.48953 -0.47483 -0.46338 -0.43283 Alpha occ. eigenvalues -- -0.42451 -0.42244 -0.39309 -0.31079 -0.30026 Alpha virt. eigenvalues -- 0.00968 0.01799 0.05861 0.07854 0.08612 Alpha virt. eigenvalues -- 0.10885 0.15052 0.15318 0.15889 0.16685 Alpha virt. eigenvalues -- 0.17754 0.17893 0.18426 0.18491 0.19583 Alpha virt. eigenvalues -- 0.20307 0.20754 0.20868 0.21466 0.21782 Alpha virt. eigenvalues -- 0.22346 0.23076 0.23450 0.23732 0.23942 Alpha virt. eigenvalues -- 0.24034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.420367 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993147 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.821891 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.996795 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.819619 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.428459 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.791787 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.875926 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871953 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.193918 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858625 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.091018 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.869699 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.211708 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857346 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.072996 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870224 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256355 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857091 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862211 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.259575 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857406 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861883 Mulliken charges: 1 1 O -0.420367 2 C 0.006853 3 H 0.178109 4 C 0.003205 5 H 0.180381 6 O -0.428459 7 C 0.208213 8 H 0.124074 9 H 0.128047 10 C -0.193918 11 H 0.141375 12 C -0.091018 13 H 0.130301 14 C -0.211708 15 H 0.142654 16 C -0.072996 17 H 0.129776 18 C -0.256355 19 H 0.142909 20 H 0.137789 21 C -0.259575 22 H 0.142594 23 H 0.138117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.420367 2 C 0.184961 4 C 0.183585 6 O -0.428459 7 C 0.460334 10 C -0.052543 12 C 0.039283 14 C -0.069053 16 C 0.056780 18 C 0.024343 21 C 0.021136 APT charges: 1 1 O -0.420367 2 C 0.006853 3 H 0.178109 4 C 0.003205 5 H 0.180381 6 O -0.428459 7 C 0.208213 8 H 0.124074 9 H 0.128047 10 C -0.193918 11 H 0.141375 12 C -0.091018 13 H 0.130301 14 C -0.211708 15 H 0.142654 16 C -0.072996 17 H 0.129776 18 C -0.256355 19 H 0.142909 20 H 0.137789 21 C -0.259575 22 H 0.142594 23 H 0.138117 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.420367 2 C 0.184961 4 C 0.183585 6 O -0.428459 7 C 0.460334 10 C -0.052543 12 C 0.039283 14 C -0.069053 16 C 0.056780 18 C 0.024343 21 C 0.021136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1230 Y= -0.0402 Z= 0.2360 Tot= 0.2692 N-N= 3.833849780780D+02 E-N=-6.904802108193D+02 KE=-3.755344116347D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.743 -1.342 83.804 12.142 0.751 46.152 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 8 -0.000030944 -0.000009000 0.000015673 2 6 -0.005806453 0.002073793 -0.003750923 3 1 0.000011559 0.000007088 -0.000001659 4 6 -0.004673795 -0.001845709 -0.002916264 5 1 -0.000009557 0.000010710 -0.000000970 6 8 0.000050449 -0.000006834 -0.000022212 7 6 0.000016161 0.000035277 0.000006829 8 1 0.000000700 -0.000002087 0.000005496 9 1 -0.000000651 -0.000000821 0.000002077 10 6 0.000001437 -0.000020892 -0.000000906 11 1 0.000011364 0.000005452 -0.000001295 12 6 0.004713459 0.001902309 0.002908687 13 1 -0.000009036 -0.000029882 -0.000004828 14 6 0.000010547 0.000020179 -0.000016766 15 1 0.000008485 -0.000008218 -0.000002976 16 6 0.005747760 -0.002132754 0.003790416 17 1 -0.000002096 0.000023639 -0.000004639 18 6 -0.000013991 -0.000035766 -0.000024475 19 1 0.000006623 0.000001085 0.000002626 20 1 0.000020509 0.000011317 0.000011550 21 6 -0.000033101 0.000036725 -0.000061398 22 1 -0.000021460 -0.000016307 0.000036654 23 1 0.000002032 -0.000019304 0.000029301 ------------------------------------------------------------------- Cartesian Forces: Max 0.005806453 RMS 0.001579355 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006385778 RMS 0.000687759 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 --- -0.08200 0.00143 0.00187 0.00278 0.00387 Eigenvalues --- 0.01006 0.01065 0.01236 0.01409 0.01678 Eigenvalues --- 0.01851 0.01871 0.02248 0.02345 0.02477 Eigenvalues --- 0.02730 0.02950 0.03047 0.03209 0.03470 Eigenvalues --- 0.03715 0.04167 0.04607 0.04664 0.04768 Eigenvalues --- 0.05057 0.05486 0.05782 0.05885 0.06485 Eigenvalues --- 0.06645 0.06889 0.07581 0.07954 0.10212 Eigenvalues --- 0.10348 0.10366 0.11001 0.13704 0.16614 Eigenvalues --- 0.22305 0.23081 0.23204 0.23644 0.24688 Eigenvalues --- 0.25124 0.25405 0.26219 0.26297 0.26503 Eigenvalues --- 0.26672 0.26952 0.27632 0.29512 0.30988 Eigenvalues --- 0.31985 0.32928 0.34266 0.35493 0.40819 Eigenvalues --- 0.49718 0.50413 0.58902 Eigenvectors required to have negative eigenvalues: R6 R8 R15 D7 D11 1 0.58878 0.56834 0.15162 0.15133 -0.14934 R4 R19 R14 D16 D2 1 -0.14876 -0.13389 -0.12600 -0.12546 0.11501 RFO step: Lambda0=6.875415614D-04 Lambda=-3.67165042D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01024724 RMS(Int)= 0.00021026 Iteration 2 RMS(Cart)= 0.00016602 RMS(Int)= 0.00011503 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66304 -0.00006 0.00000 0.00231 0.00235 2.66539 R2 2.74758 0.00006 0.00000 -0.00162 -0.00169 2.74588 R3 2.03049 0.00000 0.00000 -0.00032 -0.00032 2.03017 R4 2.63467 -0.00061 0.00000 0.01281 0.01278 2.64745 R5 2.67535 -0.00030 0.00000 -0.00261 -0.00261 2.67274 R6 3.99742 0.00639 0.00000 0.00889 0.00892 4.00634 R7 2.02503 0.00000 0.00000 0.00188 0.00188 2.02691 R8 4.15740 0.00567 0.00000 -0.06616 -0.06625 4.09114 R9 2.74309 -0.00021 0.00000 0.00011 0.00006 2.74315 R10 2.07395 0.00029 0.00000 0.00016 0.00016 2.07412 R11 2.07529 0.00000 0.00000 0.00001 0.00001 2.07530 R12 4.29159 0.00063 0.00000 -0.00056 -0.00058 4.29101 R13 2.05182 0.00001 0.00000 -0.00031 -0.00031 2.05151 R14 2.61200 0.00021 0.00000 0.01370 0.01371 2.62571 R15 2.67080 0.00039 0.00000 -0.01366 -0.01357 2.65723 R16 2.05845 -0.00003 0.00000 -0.00030 -0.00030 2.05815 R17 2.84557 0.00002 0.00000 0.00153 0.00160 2.84717 R18 2.05017 0.00001 0.00000 0.00035 0.00035 2.05051 R19 2.61970 0.00020 0.00000 0.01076 0.01084 2.63054 R20 2.06132 -0.00002 0.00000 -0.00137 -0.00137 2.05995 R21 2.85119 0.00010 0.00000 -0.00079 -0.00086 2.85033 R22 2.09560 0.00000 0.00000 -0.00033 -0.00033 2.09527 R23 2.09811 0.00002 0.00000 -0.00026 -0.00026 2.09785 R24 2.91151 0.00010 0.00000 0.00045 0.00047 2.91198 R25 2.09422 0.00043 0.00000 0.00035 0.00037 2.09459 R26 2.09803 0.00003 0.00000 -0.00025 -0.00025 2.09778 A1 1.87239 -0.00026 0.00000 0.00194 0.00200 1.87439 A2 2.30242 -0.00006 0.00000 -0.00847 -0.00851 2.29391 A3 1.93549 -0.00005 0.00000 0.00173 0.00166 1.93714 A4 1.53193 0.00039 0.00000 0.01623 0.01624 1.54817 A5 1.90414 0.00026 0.00000 -0.00075 -0.00069 1.90345 A6 1.89156 -0.00039 0.00000 -0.00446 -0.00454 1.88702 A7 1.79109 -0.00034 0.00000 0.00144 0.00145 1.79254 A8 1.91269 0.00006 0.00000 -0.00417 -0.00431 1.90838 A9 1.94781 0.00009 0.00000 -0.00307 -0.00376 1.94405 A10 1.78674 -0.00024 0.00000 0.00288 0.00291 1.78965 A11 2.32469 -0.00009 0.00000 -0.01695 -0.01773 2.30696 A12 1.87129 -0.00016 0.00000 0.00365 0.00366 1.87494 A13 1.47867 0.00024 0.00000 0.04167 0.04209 1.52076 A14 1.87322 -0.00020 0.00000 0.00159 0.00157 1.87479 A15 1.86101 0.00013 0.00000 0.00086 0.00080 1.86181 A16 1.89623 -0.00007 0.00000 0.00085 0.00082 1.89706 A17 1.88832 0.00001 0.00000 -0.00029 -0.00026 1.88806 A18 1.89894 -0.00009 0.00000 -0.00024 -0.00018 1.89876 A19 1.88988 -0.00007 0.00000 -0.00085 -0.00088 1.88901 A20 2.02300 0.00010 0.00000 -0.00023 -0.00022 2.02278 A21 1.80535 0.00084 0.00000 0.00779 0.00777 1.81312 A22 2.11788 -0.00005 0.00000 -0.00374 -0.00373 2.11415 A23 2.08909 -0.00002 0.00000 0.00709 0.00712 2.09621 A24 2.06254 0.00009 0.00000 -0.00270 -0.00275 2.05980 A25 1.64907 0.00038 0.00000 0.01242 0.01250 1.66156 A26 1.71502 -0.00021 0.00000 -0.00265 -0.00266 1.71235 A27 1.66724 -0.00020 0.00000 0.02066 0.02074 1.68798 A28 2.11103 0.00013 0.00000 -0.00326 -0.00332 2.10770 A29 2.11045 -0.00017 0.00000 -0.00902 -0.00933 2.10111 A30 2.00396 0.00004 0.00000 0.00122 0.00105 2.00501 A31 2.09215 -0.00002 0.00000 0.00592 0.00591 2.09806 A32 2.05715 0.00007 0.00000 -0.00034 -0.00032 2.05683 A33 2.11912 -0.00004 0.00000 -0.00432 -0.00434 2.11478 A34 1.67874 0.00031 0.00000 -0.00146 -0.00141 1.67732 A35 1.70342 -0.00014 0.00000 0.00621 0.00616 1.70958 A36 1.70518 -0.00031 0.00000 0.00247 0.00249 1.70767 A37 2.10717 0.00007 0.00000 -0.00234 -0.00231 2.10486 A38 2.09678 -0.00012 0.00000 -0.00326 -0.00334 2.09344 A39 1.99934 0.00010 0.00000 0.00264 0.00265 2.00199 A40 1.91825 -0.00012 0.00000 -0.00058 -0.00060 1.91765 A41 1.88315 0.00001 0.00000 0.00150 0.00150 1.88465 A42 1.97047 0.00017 0.00000 -0.00173 -0.00169 1.96878 A43 1.84500 0.00003 0.00000 0.00062 0.00063 1.84563 A44 1.93008 0.00007 0.00000 0.00003 0.00003 1.93010 A45 1.91206 -0.00017 0.00000 0.00035 0.00033 1.91239 A46 1.97037 0.00013 0.00000 -0.00184 -0.00192 1.96845 A47 1.91994 0.00002 0.00000 -0.00111 -0.00113 1.91881 A48 1.88005 -0.00008 0.00000 0.00288 0.00291 1.88297 A49 1.93039 -0.00003 0.00000 -0.00011 -0.00003 1.93036 A50 1.91192 -0.00017 0.00000 0.00037 0.00036 1.91229 A51 1.84633 0.00011 0.00000 0.00003 0.00001 1.84634 A52 2.15242 0.00029 0.00000 -0.00829 -0.00825 2.14416 D1 0.01725 0.00009 0.00000 0.01248 0.01250 0.02975 D2 2.76209 0.00019 0.00000 -0.03757 -0.03786 2.72423 D3 -1.96474 0.00037 0.00000 0.00860 0.00866 -1.95608 D4 -0.04087 -0.00008 0.00000 -0.01344 -0.01350 -0.05437 D5 2.00314 -0.00015 0.00000 -0.01284 -0.01285 1.99028 D6 -2.07035 -0.00007 0.00000 -0.01276 -0.01276 -2.08311 D7 2.54310 0.00024 0.00000 -0.02002 -0.01988 2.52322 D8 -0.08315 0.00005 0.00000 0.03932 0.03911 -0.04404 D9 -1.81345 -0.00009 0.00000 -0.01681 -0.01672 -1.83017 D10 0.01414 -0.00007 0.00000 -0.00657 -0.00656 0.00757 D11 -2.61211 -0.00027 0.00000 0.05277 0.05243 -2.55969 D12 1.94077 -0.00041 0.00000 -0.00335 -0.00340 1.93737 D13 -1.92355 0.00038 0.00000 -0.00566 -0.00566 -1.92921 D14 1.73339 0.00019 0.00000 0.05368 0.05333 1.78672 D15 0.00308 0.00005 0.00000 -0.00244 -0.00249 0.00059 D16 -2.70560 -0.00019 0.00000 0.01204 0.01202 -2.69358 D17 -0.03973 0.00002 0.00000 -0.00208 -0.00208 -0.04181 D18 1.96391 -0.00047 0.00000 -0.00674 -0.00680 1.95711 D19 1.31322 0.00009 0.00000 -0.00014 -0.00012 1.31310 D20 -0.81975 -0.00002 0.00000 0.00128 0.00127 -0.81847 D21 -2.84734 -0.00003 0.00000 -0.00331 -0.00336 -2.85071 D22 -1.02128 0.00010 0.00000 0.00338 0.00344 -1.01784 D23 3.12894 -0.00002 0.00000 0.00480 0.00484 3.13378 D24 1.10135 -0.00002 0.00000 0.00021 0.00020 1.10155 D25 -3.03405 0.00012 0.00000 0.00535 0.00538 -3.02868 D26 1.11617 0.00000 0.00000 0.00677 0.00677 1.12294 D27 -0.91143 -0.00001 0.00000 0.00218 0.00214 -0.90929 D28 3.02634 -0.00031 0.00000 -0.00013 -0.00012 3.02622 D29 -1.12424 -0.00013 0.00000 -0.00123 -0.00125 -1.12550 D30 0.90235 -0.00017 0.00000 0.00387 0.00375 0.90610 D31 1.01402 -0.00020 0.00000 0.00182 0.00197 1.01598 D32 -3.13657 -0.00003 0.00000 0.00073 0.00083 -3.13574 D33 -1.10997 -0.00007 0.00000 0.00583 0.00583 -1.10414 D34 -1.31967 -0.00016 0.00000 0.00499 0.00487 -1.31480 D35 0.81293 0.00001 0.00000 0.00390 0.00373 0.81666 D36 2.83953 -0.00003 0.00000 0.00900 0.00873 2.84825 D37 0.04924 0.00003 0.00000 0.00961 0.00964 0.05888 D38 -1.99298 0.00009 0.00000 0.00828 0.00833 -1.98465 D39 2.07767 0.00008 0.00000 0.00930 0.00931 2.08698 D40 -1.55836 0.00009 0.00000 -0.00621 -0.00615 -1.56451 D41 0.46126 0.00016 0.00000 -0.00486 -0.00485 0.45641 D42 2.59514 0.00007 0.00000 -0.00634 -0.00630 2.58884 D43 1.19439 0.00018 0.00000 0.00516 0.00516 1.19955 D44 1.81548 -0.00002 0.00000 0.00051 0.00051 1.81600 D45 0.02785 -0.00005 0.00000 -0.00350 -0.00348 0.02437 D46 -2.73665 -0.00005 0.00000 0.03097 0.03087 -2.70578 D47 -1.14858 -0.00016 0.00000 -0.00443 -0.00442 -1.15300 D48 -2.93621 -0.00018 0.00000 -0.00845 -0.00842 -2.94463 D49 0.58247 -0.00019 0.00000 0.02603 0.02594 0.60841 D50 0.00555 -0.00003 0.00000 -0.00215 -0.00215 0.00339 D51 -2.95488 -0.00011 0.00000 -0.00936 -0.00943 -2.96430 D52 2.97263 0.00010 0.00000 0.00159 0.00160 2.97424 D53 0.01221 0.00003 0.00000 -0.00562 -0.00567 0.00654 D54 -0.98620 0.00025 0.00000 -0.00252 -0.00259 -0.98879 D55 -2.98998 0.00028 0.00000 -0.00378 -0.00384 -2.99383 D56 1.17767 0.00038 0.00000 -0.00417 -0.00422 1.17345 D57 -2.70708 -0.00004 0.00000 -0.02831 -0.02824 -2.73532 D58 1.57233 -0.00002 0.00000 -0.02957 -0.02949 1.54283 D59 -0.54320 0.00008 0.00000 -0.02995 -0.02988 -0.57308 D60 0.78985 -0.00007 0.00000 0.00493 0.00494 0.79479 D61 -1.21393 -0.00004 0.00000 0.00367 0.00368 -1.21025 D62 2.95373 0.00006 0.00000 0.00329 0.00330 2.95703 D63 1.17561 0.00001 0.00000 -0.00930 -0.00926 1.16635 D64 2.96736 0.00006 0.00000 -0.00342 -0.00340 2.96396 D65 -0.61571 0.00021 0.00000 -0.01053 -0.01053 -0.62623 D66 -1.78187 -0.00007 0.00000 -0.01776 -0.01773 -1.79960 D67 0.00989 -0.00002 0.00000 -0.01187 -0.01187 -0.00199 D68 2.71001 0.00014 0.00000 -0.01898 -0.01900 2.69101 D69 -1.17778 -0.00041 0.00000 0.00544 0.00539 -1.17239 D70 0.98771 -0.00033 0.00000 0.00312 0.00311 0.99082 D71 2.99224 -0.00023 0.00000 0.00415 0.00414 2.99638 D72 0.59866 -0.00027 0.00000 0.00440 0.00439 0.60304 D73 2.76414 -0.00019 0.00000 0.00207 0.00211 2.76625 D74 -1.51451 -0.00009 0.00000 0.00311 0.00314 -1.51137 D75 -2.95858 -0.00012 0.00000 -0.00339 -0.00343 -2.96201 D76 -0.79310 -0.00004 0.00000 -0.00571 -0.00570 -0.79880 D77 1.21143 0.00005 0.00000 -0.00467 -0.00468 1.20676 D78 -0.03180 0.00012 0.00000 0.01443 0.01445 -0.01735 D79 -2.19152 0.00002 0.00000 0.01733 0.01735 -2.17417 D80 2.06317 0.00000 0.00000 0.01714 0.01714 2.08031 D81 2.12556 0.00015 0.00000 0.01243 0.01244 2.13801 D82 -0.03416 0.00004 0.00000 0.01533 0.01535 -0.01882 D83 -2.06265 0.00002 0.00000 0.01514 0.01513 -2.04752 D84 -2.13085 0.00012 0.00000 0.01342 0.01342 -2.11742 D85 1.99261 0.00001 0.00000 0.01631 0.01633 2.00894 D86 -0.03588 -0.00001 0.00000 0.01612 0.01611 -0.01977 D87 -1.70567 -0.00006 0.00000 -0.00063 -0.00059 -1.70626 D88 0.48282 0.00011 0.00000 -0.00388 -0.00388 0.47894 D89 2.55166 -0.00004 0.00000 -0.00348 -0.00346 2.54820 Item Value Threshold Converged? Maximum Force 0.006386 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.044473 0.001800 NO RMS Displacement 0.010258 0.001200 NO Predicted change in Energy= 1.595314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.681229 1.177202 -0.250095 2 6 0 -0.631440 -0.731777 -0.967603 3 1 0 -0.391808 -1.476498 -1.703901 4 6 0 -0.619772 0.667892 -1.026833 5 1 0 -0.338368 1.353604 -1.802123 6 8 0 -1.711445 -1.150721 -0.156138 7 6 0 -2.361781 0.043387 0.352143 8 1 0 -2.221861 0.086360 1.439915 9 1 0 -3.402697 0.043177 0.002081 10 6 0 2.038983 0.649258 -0.720915 11 1 0 2.645804 1.156153 -1.464812 12 6 0 1.125503 1.348232 0.058579 13 1 0 0.982552 2.419452 -0.076525 14 6 0 2.009173 -0.755769 -0.673369 15 1 0 2.594405 -1.338420 -1.377237 16 6 0 1.059657 -1.358627 0.146817 17 1 0 0.884171 -2.433263 0.095526 18 6 0 0.711808 0.818653 1.407067 19 1 0 -0.276739 1.234654 1.688296 20 1 0 1.427610 1.206367 2.161854 21 6 0 0.687225 -0.721120 1.462087 22 1 0 -0.307601 -1.083842 1.789689 23 1 0 1.406210 -1.077232 2.229261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.293703 0.000000 3 H 3.289116 1.074322 0.000000 4 C 1.410464 1.400971 2.260266 0.000000 5 H 2.059899 2.265200 2.832311 1.072597 0.000000 6 O 2.330014 1.414356 2.059890 2.292862 3.296400 7 C 1.453058 2.310128 3.227718 2.307851 3.232913 8 H 2.082871 2.999155 3.959192 2.998285 3.957810 9 H 2.076790 3.036561 3.779581 3.032095 3.789786 10 C 3.786868 3.016499 3.375477 2.676361 2.704979 11 H 4.494351 3.814685 4.026798 3.330798 3.009660 12 C 2.828829 2.909697 3.658917 2.164940 2.367522 13 H 2.944324 3.650922 4.440231 2.557047 2.420444 14 C 4.187434 2.657063 2.710379 3.010498 3.351789 15 H 5.087224 3.307853 3.007199 3.805129 4.003584 16 C 3.755053 2.120066 2.354952 2.881790 3.620641 17 H 4.442543 2.514433 2.404466 3.624734 4.408632 18 C 2.932808 3.138025 4.020424 2.778435 3.418763 19 H 2.394420 3.323621 4.344029 2.794783 3.492989 20 H 3.934873 4.217770 5.045008 3.827460 4.342058 21 C 3.484934 2.764486 3.429051 3.135653 4.001424 22 H 3.340642 2.798478 3.516595 3.331488 4.340876 23 H 4.556529 3.806744 4.343046 4.213337 5.020416 6 7 8 9 10 6 O 0.000000 7 C 1.451613 0.000000 8 H 2.082853 1.097576 0.000000 9 H 2.076236 1.098202 1.861076 0.000000 10 C 4.198167 4.570039 4.810491 5.522855 0.000000 11 H 5.100972 5.442011 5.768540 6.322567 1.085614 12 C 3.786707 3.734964 3.834744 4.712850 1.389468 13 H 4.473265 4.124804 4.243957 4.988314 2.159831 14 C 3.777104 4.560215 4.803831 5.512066 1.406147 15 H 4.479583 5.428069 5.758712 6.306866 2.165668 16 C 2.795356 3.703248 3.811621 4.679594 2.396589 17 H 2.906110 4.090948 4.219398 4.951638 3.391474 18 C 3.492019 3.340786 3.023863 4.416389 2.513642 19 H 3.339211 2.748057 2.272393 3.746271 3.392573 20 H 4.558795 4.357414 3.885132 5.417517 2.999084 21 C 2.925206 3.333600 3.019155 4.409448 2.910444 22 H 2.400311 2.748971 2.270706 3.747710 3.848795 23 H 3.926233 4.356274 3.891004 5.416755 3.476307 11 12 13 14 15 11 H 0.000000 12 C 2.160770 0.000000 13 H 2.507922 1.089128 0.000000 14 C 2.164977 2.396547 3.390015 0.000000 15 H 2.496639 3.381914 4.290865 1.085085 0.000000 16 C 3.381912 2.709098 3.785460 1.392021 2.163007 17 H 4.292075 3.789368 4.856760 2.161207 2.508507 18 C 3.478783 1.506658 2.199296 2.913790 3.993681 19 H 4.299943 2.152943 2.470659 3.842478 4.925614 20 H 3.826123 2.129592 2.584568 3.496667 4.512484 21 C 3.990855 2.538531 3.509663 2.511756 3.475652 22 H 4.932743 3.311422 4.173765 3.397312 4.303007 23 H 4.491189 3.267038 4.209862 2.981974 3.806160 16 17 18 19 20 16 C 0.000000 17 H 1.090077 0.000000 18 C 2.539642 3.510670 0.000000 19 H 3.299579 4.163921 1.108770 0.000000 20 H 3.282523 4.220419 1.110134 1.769142 0.000000 21 C 1.508330 2.199480 1.540952 2.192133 2.180148 22 H 2.154978 2.472134 2.192049 2.320916 2.897329 23 H 2.129756 2.581506 2.180041 2.910288 2.284693 21 22 23 21 C 0.000000 22 H 1.108409 0.000000 23 H 1.110095 1.769299 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 8 0 1.690453 -1.168237 -0.222373 2 6 0 0.627677 0.717773 -0.980364 3 1 0 0.383991 1.445656 -1.732009 4 6 0 0.626861 -0.682853 -1.011411 5 1 0 0.352445 -1.386178 -1.773314 6 8 0 1.702632 1.161269 -0.175264 7 6 0 2.360959 -0.017323 0.358314 8 1 0 2.218948 -0.039470 1.446439 9 1 0 3.402620 -0.016142 0.010478 10 6 0 -2.032634 -0.678542 -0.711446 11 1 0 -2.633896 -1.204965 -1.446238 12 6 0 -1.115568 -1.354631 0.083862 13 1 0 -0.964117 -2.427220 -0.029340 14 6 0 -2.013691 0.727344 -0.692150 15 1 0 -2.601797 1.291187 -1.408823 16 6 0 -1.070650 1.353883 0.117693 17 1 0 -0.903285 2.428588 0.045130 18 6 0 -0.708946 -0.794848 1.422264 19 1 0 0.282129 -1.197478 1.713865 20 1 0 -1.423438 -1.172793 2.183222 21 6 0 -0.696279 0.745864 1.446308 22 1 0 0.295008 1.122757 1.768599 23 1 0 -1.419678 1.111797 2.204661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9004761 1.0984198 1.0237265 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4083735955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Exo_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.010261 0.000687 -0.003395 Ang= 1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542612104556E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000156107 0.000014853 0.000037837 2 6 0.000240211 -0.000716920 0.000204300 3 1 -0.000045460 0.000002984 -0.000057263 4 6 0.000658896 0.000725925 0.000365754 5 1 -0.000037263 0.000010838 -0.000114587 6 8 -0.000020073 0.000004396 -0.000043882 7 6 -0.000020204 0.000030746 0.000020637 8 1 0.000003840 -0.000005280 -0.000006864 9 1 -0.000000583 -0.000000132 0.000002295 10 6 0.000376476 -0.000572231 -0.000363628 11 1 0.000046412 0.000002216 0.000035397 12 6 -0.001006040 0.000070218 -0.000078647 13 1 0.000069985 0.000054673 0.000039725 14 6 0.000266031 0.000457699 -0.000273372 15 1 0.000041150 -0.000005756 0.000029313 16 6 -0.000529940 -0.000096600 0.000064747 17 1 0.000011984 -0.000003050 -0.000003721 18 6 0.000052181 0.000021912 0.000088788 19 1 0.000005316 -0.000000359 0.000003493 20 1 0.000001012 -0.000007533 0.000004252 21 6 0.000051848 0.000006029 0.000040205 22 1 0.000001310 0.000002402 -0.000014271 23 1 -0.000010982 0.000002971 0.000019491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006040 RMS 0.000242703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605781 RMS 0.000090504 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 --- -0.08763 0.00171 0.00194 0.00275 0.00386 Eigenvalues --- 0.01013 0.01065 0.01236 0.01409 0.01675 Eigenvalues --- 0.01849 0.01871 0.02251 0.02345 0.02489 Eigenvalues --- 0.02730 0.02953 0.03046 0.03217 0.03471 Eigenvalues --- 0.03723 0.04176 0.04608 0.04672 0.04769 Eigenvalues --- 0.05060 0.05535 0.05799 0.05901 0.06492 Eigenvalues --- 0.06641 0.06889 0.07581 0.07953 0.10212 Eigenvalues --- 0.10346 0.10365 0.11000 0.13703 0.16610 Eigenvalues --- 0.22303 0.23081 0.23203 0.23643 0.24688 Eigenvalues --- 0.25124 0.25405 0.26219 0.26297 0.26502 Eigenvalues --- 0.26671 0.26951 0.27632 0.29507 0.30986 Eigenvalues --- 0.31984 0.32927 0.34248 0.35465 0.40798 Eigenvalues --- 0.49715 0.50411 0.58843 Eigenvectors required to have negative eigenvalues: R8 R6 R15 R4 D11 1 0.57879 0.57439 0.15373 -0.15243 -0.15237 D7 R19 R14 D16 D2 1 0.14796 -0.13637 -0.13061 -0.12288 0.11942 RFO step: Lambda0=7.389018614D-06 Lambda=-1.13403135D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00314049 RMS(Int)= 0.00001352 Iteration 2 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000895 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66539 0.00012 0.00000 0.00185 0.00185 2.66724 R2 2.74588 0.00004 0.00000 -0.00063 -0.00063 2.74525 R3 2.03017 0.00003 0.00000 -0.00094 -0.00094 2.02924 R4 2.64745 0.00051 0.00000 -0.00031 -0.00031 2.64714 R5 2.67274 -0.00001 0.00000 -0.00194 -0.00194 2.67080 R6 4.00634 -0.00028 0.00000 0.02530 0.02529 4.03164 R7 2.02691 0.00008 0.00000 0.00073 0.00073 2.02764 R8 4.09114 -0.00051 0.00000 -0.01705 -0.01705 4.07409 R9 2.74315 0.00009 0.00000 0.00077 0.00075 2.74391 R10 2.07412 -0.00001 0.00000 -0.00004 -0.00004 2.07408 R11 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 R12 4.29101 0.00000 0.00000 0.00347 0.00348 4.29449 R13 2.05151 0.00000 0.00000 -0.00025 -0.00025 2.05126 R14 2.62571 0.00061 0.00000 0.00110 0.00111 2.62682 R15 2.65723 -0.00028 0.00000 0.00040 0.00041 2.65764 R16 2.05815 0.00004 0.00000 0.00040 0.00040 2.05856 R17 2.84717 0.00006 0.00000 0.00064 0.00064 2.84781 R18 2.05051 0.00001 0.00000 0.00026 0.00026 2.05077 R19 2.63054 0.00043 0.00000 -0.00140 -0.00139 2.62915 R20 2.05995 0.00000 0.00000 -0.00054 -0.00054 2.05940 R21 2.85033 0.00006 0.00000 -0.00095 -0.00095 2.84938 R22 2.09527 0.00000 0.00000 -0.00012 -0.00012 2.09516 R23 2.09785 0.00000 0.00000 -0.00002 -0.00002 2.09783 R24 2.91198 0.00002 0.00000 0.00003 0.00003 2.91201 R25 2.09459 -0.00001 0.00000 0.00016 0.00017 2.09475 R26 2.09778 0.00001 0.00000 0.00007 0.00007 2.09784 A1 1.87439 0.00001 0.00000 0.00003 0.00002 1.87441 A2 2.29391 0.00001 0.00000 0.00421 0.00416 2.29807 A3 1.93714 0.00002 0.00000 0.00217 0.00213 1.93928 A4 1.54817 0.00004 0.00000 -0.00876 -0.00873 1.53944 A5 1.90345 -0.00006 0.00000 0.00137 0.00137 1.90481 A6 1.88702 -0.00005 0.00000 -0.00318 -0.00318 1.88384 A7 1.79254 0.00007 0.00000 -0.00073 -0.00073 1.79181 A8 1.90838 -0.00007 0.00000 -0.00117 -0.00118 1.90720 A9 1.94405 0.00004 0.00000 -0.00122 -0.00123 1.94281 A10 1.78965 0.00006 0.00000 0.00101 0.00101 1.79066 A11 2.30696 -0.00001 0.00000 -0.00229 -0.00232 2.30464 A12 1.87494 0.00003 0.00000 0.00303 0.00303 1.87797 A13 1.52076 0.00001 0.00000 0.00437 0.00438 1.52514 A14 1.87479 0.00005 0.00000 -0.00018 -0.00017 1.87462 A15 1.86181 0.00007 0.00000 0.00001 0.00001 1.86182 A16 1.89706 -0.00003 0.00000 0.00046 0.00046 1.89752 A17 1.88806 -0.00001 0.00000 0.00022 0.00022 1.88828 A18 1.89876 -0.00002 0.00000 -0.00047 -0.00048 1.89828 A19 1.88901 -0.00002 0.00000 -0.00023 -0.00023 1.88878 A20 2.02278 0.00001 0.00000 0.00002 0.00002 2.02280 A21 1.81312 -0.00001 0.00000 -0.00067 -0.00067 1.81245 A22 2.11415 0.00002 0.00000 0.00021 0.00021 2.11436 A23 2.09621 0.00001 0.00000 0.00026 0.00026 2.09647 A24 2.05980 -0.00002 0.00000 -0.00048 -0.00048 2.05932 A25 1.66156 0.00001 0.00000 0.00350 0.00351 1.66507 A26 1.71235 0.00001 0.00000 -0.00050 -0.00050 1.71185 A27 1.68798 0.00004 0.00000 0.00369 0.00370 1.69168 A28 2.10770 0.00001 0.00000 -0.00067 -0.00067 2.10703 A29 2.10111 -0.00004 0.00000 -0.00140 -0.00142 2.09969 A30 2.00501 0.00000 0.00000 -0.00059 -0.00060 2.00441 A31 2.09806 -0.00001 0.00000 -0.00067 -0.00067 2.09739 A32 2.05683 0.00000 0.00000 0.00094 0.00094 2.05777 A33 2.11478 0.00001 0.00000 -0.00005 -0.00005 2.11472 A34 1.67732 0.00001 0.00000 -0.00451 -0.00450 1.67283 A35 1.70958 0.00001 0.00000 0.00020 0.00020 1.70978 A36 1.70767 0.00001 0.00000 -0.00553 -0.00552 1.70215 A37 2.10486 0.00000 0.00000 0.00096 0.00095 2.10580 A38 2.09344 -0.00001 0.00000 0.00224 0.00221 2.09565 A39 2.00199 0.00000 0.00000 0.00104 0.00103 2.00302 A40 1.91765 -0.00001 0.00000 0.00014 0.00015 1.91780 A41 1.88465 0.00002 0.00000 -0.00033 -0.00033 1.88432 A42 1.96878 0.00000 0.00000 0.00018 0.00018 1.96896 A43 1.84563 0.00000 0.00000 0.00008 0.00008 1.84571 A44 1.93010 0.00001 0.00000 -0.00008 -0.00008 1.93003 A45 1.91239 -0.00002 0.00000 -0.00002 -0.00002 1.91238 A46 1.96845 0.00003 0.00000 0.00041 0.00041 1.96887 A47 1.91881 -0.00001 0.00000 -0.00025 -0.00024 1.91857 A48 1.88297 -0.00001 0.00000 0.00026 0.00026 1.88322 A49 1.93036 -0.00002 0.00000 -0.00023 -0.00024 1.93012 A50 1.91229 0.00000 0.00000 -0.00002 -0.00002 1.91227 A51 1.84634 0.00001 0.00000 -0.00019 -0.00019 1.84615 A52 2.14416 -0.00001 0.00000 0.00139 0.00138 2.14554 D1 0.02975 0.00002 0.00000 0.00289 0.00289 0.03264 D2 2.72423 -0.00005 0.00000 -0.00549 -0.00549 2.71874 D3 -1.95608 -0.00001 0.00000 -0.00056 -0.00056 -1.95664 D4 -0.05437 -0.00001 0.00000 -0.00079 -0.00080 -0.05517 D5 1.99028 -0.00001 0.00000 -0.00111 -0.00112 1.98917 D6 -2.08311 -0.00002 0.00000 -0.00064 -0.00064 -2.08375 D7 2.52322 -0.00006 0.00000 0.01133 0.01136 2.53458 D8 -0.04404 0.00002 0.00000 0.02160 0.02161 -0.02243 D9 -1.83017 -0.00002 0.00000 0.01345 0.01348 -1.81669 D10 0.00757 -0.00002 0.00000 -0.00391 -0.00391 0.00366 D11 -2.55969 0.00006 0.00000 0.00636 0.00635 -2.55334 D12 1.93737 0.00002 0.00000 -0.00179 -0.00179 1.93558 D13 -1.92921 -0.00005 0.00000 -0.00214 -0.00214 -1.93135 D14 1.78672 0.00003 0.00000 0.00813 0.00812 1.79483 D15 0.00059 -0.00001 0.00000 -0.00002 -0.00002 0.00057 D16 -2.69358 0.00004 0.00000 -0.00944 -0.00943 -2.70302 D17 -0.04181 0.00001 0.00000 0.00334 0.00334 -0.03848 D18 1.95711 -0.00003 0.00000 -0.00006 -0.00007 1.95704 D19 1.31310 -0.00001 0.00000 0.00016 0.00017 1.31327 D20 -0.81847 0.00000 0.00000 0.00018 0.00019 -0.81828 D21 -2.85071 -0.00001 0.00000 0.00029 0.00032 -2.85039 D22 -1.01784 -0.00002 0.00000 0.00023 0.00022 -1.01762 D23 3.13378 -0.00002 0.00000 0.00024 0.00024 3.13401 D24 1.10155 -0.00003 0.00000 0.00036 0.00036 1.10191 D25 -3.02868 0.00003 0.00000 0.00031 0.00030 -3.02838 D26 1.12294 0.00003 0.00000 0.00032 0.00032 1.12326 D27 -0.90929 0.00003 0.00000 0.00044 0.00044 -0.90885 D28 3.02622 -0.00005 0.00000 0.00046 0.00046 3.02669 D29 -1.12550 -0.00003 0.00000 0.00047 0.00047 -1.12503 D30 0.90610 -0.00002 0.00000 0.00056 0.00056 0.90665 D31 1.01598 0.00000 0.00000 0.00013 0.00013 1.01611 D32 -3.13574 0.00001 0.00000 0.00013 0.00013 -3.13560 D33 -1.10414 0.00003 0.00000 0.00022 0.00022 -1.10393 D34 -1.31480 0.00000 0.00000 0.00021 0.00020 -1.31460 D35 0.81666 0.00001 0.00000 0.00021 0.00021 0.81687 D36 2.84825 0.00003 0.00000 0.00030 0.00029 2.84855 D37 0.05888 0.00000 0.00000 -0.00153 -0.00153 0.05735 D38 -1.98465 0.00001 0.00000 -0.00183 -0.00183 -1.98648 D39 2.08698 0.00002 0.00000 -0.00139 -0.00138 2.08560 D40 -1.56451 -0.00003 0.00000 0.00062 0.00063 -1.56388 D41 0.45641 0.00003 0.00000 0.00062 0.00063 0.45704 D42 2.58884 0.00000 0.00000 -0.00004 -0.00004 2.58880 D43 1.19955 -0.00003 0.00000 0.00373 0.00373 1.20328 D44 1.81600 0.00000 0.00000 -0.00349 -0.00349 1.81250 D45 0.02437 -0.00001 0.00000 -0.00496 -0.00496 0.01941 D46 -2.70578 0.00006 0.00000 0.00272 0.00272 -2.70306 D47 -1.15300 -0.00003 0.00000 -0.00343 -0.00343 -1.15643 D48 -2.94463 -0.00005 0.00000 -0.00489 -0.00490 -2.94952 D49 0.60841 0.00002 0.00000 0.00278 0.00278 0.61119 D50 0.00339 -0.00001 0.00000 -0.00199 -0.00199 0.00141 D51 -2.96430 -0.00004 0.00000 -0.00342 -0.00342 -2.96772 D52 2.97424 0.00002 0.00000 -0.00206 -0.00206 2.97218 D53 0.00654 -0.00001 0.00000 -0.00349 -0.00348 0.00306 D54 -0.98879 0.00001 0.00000 0.00071 0.00071 -0.98808 D55 -2.99383 0.00000 0.00000 0.00072 0.00072 -2.99310 D56 1.17345 0.00001 0.00000 0.00085 0.00085 1.17430 D57 -2.73532 -0.00003 0.00000 -0.00538 -0.00538 -2.74070 D58 1.54283 -0.00003 0.00000 -0.00537 -0.00537 1.53746 D59 -0.57308 -0.00003 0.00000 -0.00524 -0.00524 -0.57832 D60 0.79479 0.00003 0.00000 0.00187 0.00187 0.79666 D61 -1.21025 0.00003 0.00000 0.00188 0.00188 -1.20837 D62 2.95703 0.00004 0.00000 0.00201 0.00201 2.95904 D63 1.16635 0.00000 0.00000 -0.00280 -0.00280 1.16354 D64 2.96396 0.00001 0.00000 -0.00518 -0.00518 2.95878 D65 -0.62623 -0.00001 0.00000 0.00594 0.00595 -0.62028 D66 -1.79960 -0.00003 0.00000 -0.00418 -0.00418 -1.80378 D67 -0.00199 -0.00002 0.00000 -0.00655 -0.00655 -0.00854 D68 2.69101 -0.00004 0.00000 0.00457 0.00457 2.69558 D69 -1.17239 0.00001 0.00000 -0.00007 -0.00007 -1.17247 D70 0.99082 0.00000 0.00000 -0.00027 -0.00027 0.99055 D71 2.99638 0.00000 0.00000 -0.00048 -0.00048 2.99590 D72 0.60304 0.00002 0.00000 -0.00823 -0.00824 0.59481 D73 2.76625 0.00001 0.00000 -0.00842 -0.00843 2.75782 D74 -1.51137 0.00001 0.00000 -0.00864 -0.00865 -1.52002 D75 -2.96201 0.00000 0.00000 0.00222 0.00222 -2.95979 D76 -0.79880 -0.00001 0.00000 0.00203 0.00203 -0.79678 D77 1.20676 -0.00001 0.00000 0.00181 0.00181 1.20857 D78 -0.01735 0.00001 0.00000 0.00769 0.00769 -0.00966 D79 -2.17417 0.00002 0.00000 0.00788 0.00788 -2.16629 D80 2.08031 0.00003 0.00000 0.00827 0.00827 2.08857 D81 2.13801 0.00000 0.00000 0.00795 0.00795 2.14596 D82 -0.01882 0.00001 0.00000 0.00815 0.00815 -0.01067 D83 -2.04752 0.00001 0.00000 0.00853 0.00853 -2.03899 D84 -2.11742 0.00000 0.00000 0.00799 0.00799 -2.10943 D85 2.00894 0.00001 0.00000 0.00819 0.00819 2.01713 D86 -0.01977 0.00001 0.00000 0.00858 0.00858 -0.01119 D87 -1.70626 -0.00002 0.00000 -0.00751 -0.00751 -1.71377 D88 0.47894 0.00000 0.00000 -0.00732 -0.00732 0.47161 D89 2.54820 -0.00001 0.00000 -0.00758 -0.00759 2.54061 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.013834 0.001800 NO RMS Displacement 0.003142 0.001200 NO Predicted change in Energy=-1.995682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.681011 1.180137 -0.248298 2 6 0 -0.634789 -0.728970 -0.969734 3 1 0 -0.388539 -1.475390 -1.701389 4 6 0 -0.618512 0.670639 -1.025267 5 1 0 -0.340430 1.355778 -1.802793 6 8 0 -1.713319 -1.147964 -0.158126 7 6 0 -2.362709 0.046382 0.351944 8 1 0 -2.222980 0.086967 1.439811 9 1 0 -3.403548 0.047479 0.001659 10 6 0 2.037095 0.648466 -0.722473 11 1 0 2.642681 1.156090 -1.466686 12 6 0 1.120345 1.345742 0.055744 13 1 0 0.977601 2.417325 -0.078427 14 6 0 2.011495 -0.756777 -0.672504 15 1 0 2.597793 -1.338351 -1.376584 16 6 0 1.066978 -1.361879 0.150547 17 1 0 0.891163 -2.436120 0.098239 18 6 0 0.711448 0.816707 1.406284 19 1 0 -0.276399 1.232083 1.690637 20 1 0 1.429649 1.205663 2.158133 21 6 0 0.688286 -0.723049 1.462812 22 1 0 -0.307803 -1.086289 1.786274 23 1 0 1.403867 -1.077547 2.233957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.293412 0.000000 3 H 3.291471 1.073826 0.000000 4 C 1.411444 1.400805 2.261740 0.000000 5 H 2.060210 2.264245 2.833392 1.072982 0.000000 6 O 2.330070 1.413326 2.060076 2.293001 3.295220 7 C 1.452722 2.309483 3.229445 2.308383 3.232185 8 H 2.082897 2.999002 3.958948 2.998600 3.958327 9 H 2.076662 3.035211 3.782828 3.033040 3.788190 10 C 3.785740 3.016195 3.369383 2.672906 2.705551 11 H 4.492145 3.813426 4.020954 3.326544 3.008620 12 C 2.822670 2.904571 3.650074 2.155916 2.363922 13 H 2.937297 3.646011 4.433235 2.548528 2.416097 14 C 4.191203 2.663069 2.708352 3.013120 3.357379 15 H 5.091559 3.314582 3.007068 3.808422 4.009132 16 C 3.764620 2.133451 2.358194 2.890423 3.630702 17 H 4.451233 2.526550 2.408173 3.632263 4.416925 18 C 2.931481 3.137983 4.015136 2.775351 3.419828 19 H 2.394808 3.324417 4.341524 2.794351 3.496206 20 H 3.932909 4.217614 5.038826 3.822990 4.341043 21 C 3.487632 2.769087 3.426038 3.136977 4.005490 22 H 3.340937 2.798245 3.510229 3.329879 4.341215 23 H 4.557981 3.813300 4.342573 4.215295 5.025832 6 7 8 9 10 6 O 0.000000 7 C 1.452012 0.000000 8 H 2.082837 1.097554 0.000000 9 H 2.076413 1.098202 1.861070 0.000000 10 C 4.196576 4.568933 4.810301 5.521426 0.000000 11 H 5.098601 5.439926 5.767617 6.319964 1.085481 12 C 3.780736 3.729308 3.831185 4.706806 1.390053 13 H 4.467514 4.118769 4.240205 4.981672 2.160135 14 C 3.780456 4.563794 4.806719 5.515797 1.406364 15 H 4.484035 5.432483 5.762245 6.311590 2.165568 16 C 2.805546 3.713019 3.819055 4.689782 2.396827 17 H 2.916915 4.100593 4.226543 4.962069 3.391371 18 C 3.490960 3.339981 3.023989 4.415640 2.513414 19 H 3.338755 2.747849 2.272308 3.746331 3.393518 20 H 4.558823 4.357549 3.887052 5.417709 2.996223 21 C 2.928429 3.336857 3.021940 4.412684 2.911324 22 H 2.399993 2.750069 2.272546 3.748855 3.847302 23 H 3.929868 4.358013 3.891115 5.418493 3.481461 11 12 13 14 15 11 H 0.000000 12 C 2.161312 0.000000 13 H 2.508080 1.089342 0.000000 14 C 2.165221 2.396889 3.390690 0.000000 15 H 2.496471 3.382125 4.291309 1.085220 0.000000 16 C 3.382078 2.709806 3.787189 1.391285 2.162424 17 H 4.291943 3.789038 4.857428 2.160875 2.508542 18 C 3.478333 1.506995 2.199359 2.913303 3.993361 19 H 4.300639 2.153297 2.471215 3.843755 4.927064 20 H 3.822723 2.129631 2.583539 3.493168 4.508968 21 C 3.991588 2.538978 3.510137 2.512288 3.476633 22 H 4.931061 3.308944 4.171892 3.396072 4.302289 23 H 4.496504 3.270676 4.212238 2.986573 3.811755 16 17 18 19 20 16 C 0.000000 17 H 1.089789 0.000000 18 C 2.539590 3.510579 0.000000 19 H 3.302299 4.165891 1.108709 0.000000 20 H 3.279361 4.218497 1.110125 1.769139 0.000000 21 C 1.507829 2.199507 1.540967 2.192045 2.180143 22 H 2.154431 2.471644 2.191953 2.320556 2.900011 23 H 2.129538 2.582611 2.180065 2.907383 2.284614 21 22 23 21 C 0.000000 22 H 1.108496 0.000000 23 H 1.110130 1.769268 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 8 0 1.694272 -1.166631 -0.210678 2 6 0 0.628534 0.709396 -0.988151 3 1 0 0.375739 1.431982 -1.741189 4 6 0 0.628038 -0.691318 -1.004025 5 1 0 0.359526 -1.401284 -1.762404 6 8 0 1.700335 1.163305 -0.186464 7 6 0 2.361791 -0.008740 0.358628 8 1 0 2.219877 -0.020070 1.446910 9 1 0 3.403427 -0.008056 0.010719 10 6 0 -2.028380 -0.690435 -0.707602 11 1 0 -2.626441 -1.225707 -1.438407 12 6 0 -1.105791 -1.355042 0.092006 13 1 0 -0.950752 -2.428322 -0.011435 14 6 0 -2.018610 0.715858 -0.697430 15 1 0 -2.609657 1.270632 -1.418952 16 6 0 -1.082922 1.354607 0.110136 17 1 0 -0.918999 2.428844 0.027771 18 6 0 -0.706121 -0.783410 1.427870 19 1 0 0.285612 -1.179434 1.725973 20 1 0 -1.421758 -1.158967 2.188920 21 6 0 -0.700309 0.757493 1.440779 22 1 0 0.290868 1.140922 1.755923 23 1 0 -1.421683 1.125620 2.200050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001213 1.0977232 1.0230680 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3614452073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Exo_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004228 0.000094 -0.001561 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543065952610E-02 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000013155 0.000007544 0.000001105 2 6 -0.000146681 0.000058269 -0.000075851 3 1 0.000000653 -0.000002185 0.000001486 4 6 0.000040323 -0.000034855 0.000019889 5 1 -0.000022735 0.000003621 -0.000026509 6 8 0.000019378 -0.000000493 -0.000022949 7 6 -0.000004016 0.000007166 0.000003994 8 1 0.000007123 -0.000000260 -0.000000001 9 1 -0.000002404 -0.000000033 0.000003855 10 6 -0.000016044 0.000050508 0.000021327 11 1 -0.000002718 -0.000000619 0.000001874 12 6 -0.000000320 -0.000051017 -0.000037707 13 1 0.000014547 0.000012862 0.000008609 14 6 -0.000066162 -0.000066176 0.000058039 15 1 -0.000002004 -0.000000564 0.000002261 16 6 0.000201032 0.000007867 0.000025925 17 1 0.000003054 -0.000000540 -0.000002906 18 6 -0.000004873 0.000005422 0.000018016 19 1 0.000004345 0.000003396 0.000012608 20 1 0.000010148 -0.000005572 -0.000008829 21 6 -0.000010003 0.000006713 0.000000050 22 1 -0.000003697 -0.000002535 -0.000010565 23 1 -0.000005790 0.000001480 0.000006277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201032 RMS 0.000037804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124857 RMS 0.000014566 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08802 0.00114 0.00181 0.00272 0.00362 Eigenvalues --- 0.01013 0.01065 0.01235 0.01407 0.01677 Eigenvalues --- 0.01846 0.01871 0.02251 0.02345 0.02487 Eigenvalues --- 0.02730 0.02952 0.03045 0.03211 0.03469 Eigenvalues --- 0.03723 0.04176 0.04607 0.04670 0.04769 Eigenvalues --- 0.05054 0.05527 0.05795 0.05898 0.06491 Eigenvalues --- 0.06636 0.06888 0.07580 0.07953 0.10212 Eigenvalues --- 0.10344 0.10365 0.10999 0.13702 0.16610 Eigenvalues --- 0.22303 0.23081 0.23203 0.23643 0.24688 Eigenvalues --- 0.25124 0.25405 0.26219 0.26297 0.26501 Eigenvalues --- 0.26671 0.26951 0.27631 0.29507 0.30984 Eigenvalues --- 0.31982 0.32927 0.34247 0.35461 0.40798 Eigenvalues --- 0.49707 0.50411 0.58836 Eigenvectors required to have negative eigenvalues: R6 R8 R15 R4 D7 1 0.58260 0.57164 0.15391 -0.15252 0.15051 D11 R19 R14 D16 D2 1 -0.14858 -0.13733 -0.13031 -0.12455 0.11671 RFO step: Lambda0=1.442343495D-07 Lambda=-4.29685502D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00317588 RMS(Int)= 0.00001103 Iteration 2 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00001 0.00000 0.00159 0.00159 2.66883 R2 2.74525 0.00000 0.00000 -0.00059 -0.00060 2.74465 R3 2.02924 0.00000 0.00000 -0.00068 -0.00068 2.02856 R4 2.64714 -0.00003 0.00000 0.00012 0.00012 2.64725 R5 2.67080 -0.00003 0.00000 -0.00160 -0.00160 2.66920 R6 4.03164 0.00012 0.00000 0.01820 0.01819 4.04983 R7 2.02764 0.00002 0.00000 0.00074 0.00074 2.02839 R8 4.07409 0.00002 0.00000 -0.02006 -0.02006 4.05403 R9 2.74391 0.00001 0.00000 0.00059 0.00058 2.74449 R10 2.07408 0.00000 0.00000 0.00003 0.00003 2.07410 R11 2.07530 0.00000 0.00000 -0.00002 -0.00002 2.07528 R12 4.29449 0.00001 0.00000 -0.00233 -0.00232 4.29217 R13 2.05126 0.00000 0.00000 -0.00023 -0.00023 2.05103 R14 2.62682 -0.00004 0.00000 0.00109 0.00109 2.62791 R15 2.65764 0.00003 0.00000 -0.00010 -0.00009 2.65755 R16 2.05856 0.00001 0.00000 0.00039 0.00039 2.05895 R17 2.84781 0.00001 0.00000 0.00073 0.00073 2.84854 R18 2.05077 0.00000 0.00000 0.00021 0.00021 2.05098 R19 2.62915 -0.00010 0.00000 -0.00101 -0.00100 2.62814 R20 2.05940 0.00000 0.00000 -0.00036 -0.00036 2.05904 R21 2.84938 0.00001 0.00000 -0.00067 -0.00067 2.84872 R22 2.09516 0.00000 0.00000 -0.00020 -0.00020 2.09496 R23 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 R24 2.91201 -0.00001 0.00000 0.00000 0.00000 2.91200 R25 2.09475 0.00000 0.00000 0.00016 0.00016 2.09492 R26 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A1 1.87441 -0.00001 0.00000 0.00010 0.00010 1.87451 A2 2.29807 0.00000 0.00000 0.00269 0.00267 2.30074 A3 1.93928 0.00000 0.00000 0.00144 0.00142 1.94070 A4 1.53944 0.00001 0.00000 -0.00551 -0.00550 1.53394 A5 1.90481 0.00001 0.00000 0.00104 0.00104 1.90585 A6 1.88384 -0.00002 0.00000 -0.00259 -0.00260 1.88124 A7 1.79181 0.00000 0.00000 -0.00056 -0.00056 1.79125 A8 1.90720 0.00000 0.00000 -0.00109 -0.00110 1.90610 A9 1.94281 0.00000 0.00000 -0.00168 -0.00170 1.94111 A10 1.79066 -0.00001 0.00000 0.00038 0.00038 1.79104 A11 2.30464 -0.00001 0.00000 -0.00319 -0.00323 2.30141 A12 1.87797 0.00001 0.00000 0.00261 0.00260 1.88057 A13 1.52514 0.00001 0.00000 0.00736 0.00738 1.53252 A14 1.87462 0.00000 0.00000 -0.00008 -0.00008 1.87454 A15 1.86182 0.00000 0.00000 -0.00002 -0.00002 1.86180 A16 1.89752 0.00000 0.00000 0.00032 0.00032 1.89783 A17 1.88828 0.00000 0.00000 0.00025 0.00025 1.88852 A18 1.89828 0.00000 0.00000 -0.00038 -0.00038 1.89790 A19 1.88878 0.00000 0.00000 -0.00020 -0.00020 1.88858 A20 2.02280 0.00000 0.00000 0.00003 0.00003 2.02283 A21 1.81245 0.00002 0.00000 -0.00010 -0.00010 1.81235 A22 2.11436 0.00000 0.00000 0.00016 0.00015 2.11452 A23 2.09647 0.00000 0.00000 0.00050 0.00050 2.09697 A24 2.05932 0.00000 0.00000 -0.00079 -0.00079 2.05853 A25 1.66507 0.00001 0.00000 0.00360 0.00361 1.66867 A26 1.71185 0.00000 0.00000 -0.00108 -0.00108 1.71077 A27 1.69168 0.00001 0.00000 0.00511 0.00512 1.69680 A28 2.10703 0.00000 0.00000 -0.00059 -0.00059 2.10644 A29 2.09969 0.00000 0.00000 -0.00186 -0.00189 2.09780 A30 2.00441 0.00000 0.00000 -0.00063 -0.00064 2.00377 A31 2.09739 0.00000 0.00000 -0.00033 -0.00033 2.09706 A32 2.05777 0.00001 0.00000 0.00058 0.00059 2.05836 A33 2.11472 0.00000 0.00000 -0.00016 -0.00016 2.11457 A34 1.67283 0.00000 0.00000 -0.00335 -0.00334 1.66948 A35 1.70978 0.00000 0.00000 0.00093 0.00093 1.71071 A36 1.70215 -0.00001 0.00000 -0.00434 -0.00433 1.69782 A37 2.10580 0.00000 0.00000 0.00051 0.00051 2.10631 A38 2.09565 0.00001 0.00000 0.00173 0.00170 2.09735 A39 2.00302 0.00000 0.00000 0.00061 0.00061 2.00362 A40 1.91780 0.00000 0.00000 0.00036 0.00036 1.91816 A41 1.88432 0.00001 0.00000 -0.00049 -0.00049 1.88383 A42 1.96896 -0.00001 0.00000 -0.00014 -0.00014 1.96883 A43 1.84571 0.00000 0.00000 0.00021 0.00021 1.84592 A44 1.93003 0.00001 0.00000 0.00014 0.00014 1.93016 A45 1.91238 0.00000 0.00000 -0.00008 -0.00008 1.91230 A46 1.96887 0.00000 0.00000 -0.00004 -0.00005 1.96882 A47 1.91857 0.00000 0.00000 -0.00028 -0.00028 1.91829 A48 1.88322 0.00000 0.00000 0.00045 0.00045 1.88367 A49 1.93012 0.00000 0.00000 0.00005 0.00005 1.93017 A50 1.91227 0.00000 0.00000 0.00001 0.00001 1.91227 A51 1.84615 0.00000 0.00000 -0.00018 -0.00018 1.84597 A52 2.14554 0.00000 0.00000 0.00058 0.00057 2.14611 D1 0.03264 0.00001 0.00000 0.00321 0.00321 0.03584 D2 2.71874 -0.00001 0.00000 -0.00733 -0.00734 2.71140 D3 -1.95664 0.00000 0.00000 0.00051 0.00052 -1.95612 D4 -0.05517 0.00000 0.00000 -0.00193 -0.00193 -0.05709 D5 1.98917 -0.00001 0.00000 -0.00222 -0.00222 1.98695 D6 -2.08375 -0.00001 0.00000 -0.00181 -0.00181 -2.08556 D7 2.53458 0.00000 0.00000 0.00726 0.00727 2.54185 D8 -0.02243 0.00001 0.00000 0.02003 0.02002 -0.00240 D9 -1.81669 0.00000 0.00000 0.00847 0.00848 -1.80821 D10 0.00366 -0.00001 0.00000 -0.00326 -0.00326 0.00040 D11 -2.55334 0.00001 0.00000 0.00951 0.00949 -2.54385 D12 1.93558 -0.00001 0.00000 -0.00205 -0.00206 1.93353 D13 -1.93135 0.00000 0.00000 -0.00183 -0.00182 -1.93317 D14 1.79483 0.00001 0.00000 0.01094 0.01093 1.80576 D15 0.00057 0.00000 0.00000 -0.00062 -0.00062 -0.00005 D16 -2.70302 0.00000 0.00000 -0.00673 -0.00672 -2.70974 D17 -0.03848 0.00000 0.00000 0.00199 0.00199 -0.03648 D18 1.95704 -0.00001 0.00000 -0.00079 -0.00080 1.95624 D19 1.31327 0.00000 0.00000 0.00067 0.00068 1.31394 D20 -0.81828 0.00000 0.00000 0.00072 0.00073 -0.81755 D21 -2.85039 0.00001 0.00000 0.00085 0.00086 -2.84953 D22 -1.01762 0.00000 0.00000 0.00074 0.00073 -1.01689 D23 3.13401 0.00000 0.00000 0.00079 0.00078 3.13480 D24 1.10191 0.00001 0.00000 0.00091 0.00091 1.10282 D25 -3.02838 0.00000 0.00000 0.00086 0.00086 -3.02752 D26 1.12326 0.00000 0.00000 0.00091 0.00091 1.12417 D27 -0.90885 0.00000 0.00000 0.00104 0.00104 -0.90780 D28 3.02669 0.00000 0.00000 0.00079 0.00079 3.02747 D29 -1.12503 0.00000 0.00000 0.00078 0.00078 -1.12425 D30 0.90665 0.00000 0.00000 0.00103 0.00102 0.90767 D31 1.01611 -0.00001 0.00000 0.00081 0.00082 1.01692 D32 -3.13560 0.00000 0.00000 0.00080 0.00081 -3.13480 D33 -1.10393 -0.00001 0.00000 0.00105 0.00105 -1.10288 D34 -1.31460 0.00000 0.00000 0.00072 0.00071 -1.31389 D35 0.81687 0.00000 0.00000 0.00071 0.00070 0.81757 D36 2.84855 0.00000 0.00000 0.00096 0.00094 2.84949 D37 0.05735 0.00000 0.00000 -0.00002 -0.00002 0.05733 D38 -1.98648 0.00000 0.00000 -0.00019 -0.00018 -1.98666 D39 2.08560 0.00000 0.00000 0.00016 0.00016 2.08576 D40 -1.56388 0.00000 0.00000 -0.00072 -0.00071 -1.56460 D41 0.45704 0.00000 0.00000 -0.00077 -0.00077 0.45627 D42 2.58880 0.00000 0.00000 -0.00131 -0.00131 2.58749 D43 1.20328 0.00000 0.00000 0.00528 0.00528 1.20857 D44 1.81250 -0.00001 0.00000 -0.00403 -0.00403 1.80847 D45 0.01941 -0.00001 0.00000 -0.00488 -0.00488 0.01453 D46 -2.70306 0.00001 0.00000 0.00381 0.00380 -2.69926 D47 -1.15643 -0.00001 0.00000 -0.00321 -0.00321 -1.15965 D48 -2.94952 -0.00001 0.00000 -0.00406 -0.00406 -2.95359 D49 0.61119 0.00000 0.00000 0.00463 0.00462 0.61581 D50 0.00141 0.00000 0.00000 -0.00124 -0.00124 0.00017 D51 -2.96772 0.00000 0.00000 -0.00187 -0.00187 -2.96959 D52 2.97218 0.00000 0.00000 -0.00208 -0.00208 2.97010 D53 0.00306 0.00000 0.00000 -0.00271 -0.00271 0.00034 D54 -0.98808 0.00001 0.00000 -0.00125 -0.00125 -0.98933 D55 -2.99310 0.00000 0.00000 -0.00142 -0.00142 -2.99453 D56 1.17430 0.00001 0.00000 -0.00090 -0.00090 1.17340 D57 -2.74070 -0.00001 0.00000 -0.00823 -0.00822 -2.74892 D58 1.53746 -0.00001 0.00000 -0.00840 -0.00840 1.52907 D59 -0.57832 0.00000 0.00000 -0.00788 -0.00788 -0.58619 D60 0.79666 0.00001 0.00000 -0.00005 -0.00006 0.79660 D61 -1.20837 0.00000 0.00000 -0.00023 -0.00023 -1.20860 D62 2.95904 0.00001 0.00000 0.00029 0.00029 2.95933 D63 1.16354 -0.00001 0.00000 -0.00332 -0.00332 1.16023 D64 2.95878 0.00000 0.00000 -0.00421 -0.00421 2.95458 D65 -0.62028 0.00000 0.00000 0.00345 0.00345 -0.61683 D66 -1.80378 -0.00001 0.00000 -0.00394 -0.00394 -1.80772 D67 -0.00854 0.00000 0.00000 -0.00483 -0.00483 -0.01337 D68 2.69558 0.00000 0.00000 0.00283 0.00283 2.69841 D69 -1.17247 0.00000 0.00000 -0.00056 -0.00057 -1.17303 D70 0.99055 0.00000 0.00000 -0.00074 -0.00075 0.98980 D71 2.99590 0.00000 0.00000 -0.00085 -0.00085 2.99504 D72 0.59481 -0.00001 0.00000 -0.00676 -0.00677 0.58804 D73 2.75782 -0.00001 0.00000 -0.00694 -0.00695 2.75087 D74 -1.52002 0.00000 0.00000 -0.00705 -0.00706 -1.52707 D75 -2.95979 0.00000 0.00000 0.00042 0.00042 -2.95937 D76 -0.79678 0.00000 0.00000 0.00024 0.00024 -0.79654 D77 1.20857 0.00000 0.00000 0.00013 0.00013 1.20870 D78 -0.00966 0.00001 0.00000 0.00858 0.00858 -0.00108 D79 -2.16629 0.00001 0.00000 0.00895 0.00895 -2.15735 D80 2.08857 0.00001 0.00000 0.00913 0.00913 2.09770 D81 2.14596 0.00001 0.00000 0.00905 0.00905 2.15502 D82 -0.01067 0.00001 0.00000 0.00942 0.00942 -0.00125 D83 -2.03899 0.00001 0.00000 0.00960 0.00960 -2.02939 D84 -2.10943 0.00001 0.00000 0.00935 0.00935 -2.10008 D85 2.01713 0.00001 0.00000 0.00971 0.00971 2.02684 D86 -0.01119 0.00001 0.00000 0.00989 0.00989 -0.00130 D87 -1.71377 -0.00001 0.00000 -0.00698 -0.00698 -1.72075 D88 0.47161 0.00000 0.00000 -0.00720 -0.00720 0.46441 D89 2.54061 0.00000 0.00000 -0.00727 -0.00727 2.53334 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.013438 0.001800 NO RMS Displacement 0.003175 0.001200 NO Predicted change in Energy=-2.083464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.679801 1.182851 -0.247478 2 6 0 -0.636514 -0.726705 -0.971472 3 1 0 -0.386179 -1.474200 -1.700108 4 6 0 -0.616184 0.673021 -1.024228 5 1 0 -0.343429 1.356487 -1.805646 6 8 0 -1.714177 -1.145299 -0.159978 7 6 0 -2.362082 0.049427 0.351962 8 1 0 -2.221417 0.088267 1.439785 9 1 0 -3.403191 0.051688 0.002521 10 6 0 2.034870 0.647970 -0.723368 11 1 0 2.639203 1.156658 -1.467697 12 6 0 1.113905 1.343009 0.052904 13 1 0 0.970490 2.414789 -0.080651 14 6 0 2.013603 -0.757211 -0.671072 15 1 0 2.601522 -1.337907 -1.374700 16 6 0 1.072486 -1.364334 0.153486 17 1 0 0.897234 -2.438433 0.100389 18 6 0 0.710966 0.814750 1.405968 19 1 0 -0.275355 1.230304 1.694911 20 1 0 1.433076 1.204092 2.153865 21 6 0 0.688212 -0.724974 1.463460 22 1 0 -0.309220 -1.088497 1.782730 23 1 0 1.400343 -1.078629 2.238178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.293255 0.000000 3 H 3.292949 1.073466 0.000000 4 C 1.412285 1.400867 2.262802 0.000000 5 H 2.060080 2.263058 2.832976 1.073376 0.000000 6 O 2.330048 1.412480 2.060038 2.293208 3.293343 7 C 1.452407 2.308991 3.230576 2.308880 3.230888 8 H 2.082863 2.998375 3.958324 2.998344 3.958288 9 H 2.076560 3.034642 3.785451 3.034415 3.786042 10 C 3.783035 3.014561 3.364388 2.668189 2.707329 11 H 4.488142 3.810987 4.016013 3.320861 3.008361 12 C 2.814369 2.897762 3.641424 2.145299 2.361824 13 H 2.927379 3.639369 4.425769 2.538037 2.412881 14 C 4.193389 2.667263 2.707756 3.014310 3.363120 15 H 5.094564 3.319795 3.008459 3.810551 4.014749 16 C 3.771473 2.143078 2.361268 2.896452 3.639489 17 H 4.458231 2.535998 2.412195 3.638179 4.424210 18 C 2.930042 3.137516 4.011325 2.772592 3.423403 19 H 2.397414 3.327148 4.341979 2.796506 3.503492 20 H 3.931527 4.216504 5.033492 3.818610 4.342456 21 C 3.489211 2.771966 3.424007 3.137584 4.010464 22 H 3.340549 2.797078 3.504976 3.328091 4.342299 23 H 4.558516 3.817655 4.342607 4.216391 5.032201 6 7 8 9 10 6 O 0.000000 7 C 1.452320 0.000000 8 H 2.082840 1.097568 0.000000 9 H 2.076523 1.098190 1.861090 0.000000 10 C 4.193874 4.565936 4.807128 5.518603 0.000000 11 H 5.095199 5.435988 5.763726 6.316092 1.085361 12 C 3.772936 3.720924 3.823897 4.698319 1.390631 13 H 4.459592 4.109517 4.232340 4.971947 2.160472 14 C 3.782615 4.565510 4.806865 5.518125 1.406314 15 H 4.487528 5.435386 5.763336 6.315401 2.165418 16 C 2.812780 3.719458 3.822880 4.696764 2.396753 17 H 2.925655 4.108026 4.231333 4.970305 3.390970 18 C 3.489312 3.337704 3.021223 4.413413 2.512889 19 H 3.339808 2.748165 2.270792 3.746555 3.394750 20 H 4.558368 4.356986 3.887196 5.417176 2.991638 21 C 2.929795 3.337577 3.021235 4.413289 2.912161 22 H 2.398177 2.748857 2.271318 3.747242 3.845856 23 H 3.931392 4.357312 3.887959 5.417538 3.486334 11 12 13 14 15 11 H 0.000000 12 C 2.161825 0.000000 13 H 2.508265 1.089550 0.000000 14 C 2.165383 2.396773 3.390910 0.000000 15 H 2.496583 3.382065 4.291568 1.085333 0.000000 16 C 3.382047 2.709527 3.787743 1.390754 2.161944 17 H 4.291624 3.787942 4.857150 2.160542 2.508315 18 C 3.477492 1.507381 2.199435 2.912391 3.992524 19 H 4.301414 2.153818 2.471387 3.845442 4.928959 20 H 3.817422 2.129602 2.583184 3.487691 4.503087 21 C 3.992316 2.539180 3.510281 2.512753 3.477297 22 H 4.929422 3.306025 4.169276 3.395056 4.301626 23 H 4.501644 3.274416 4.214940 2.990507 3.816142 16 17 18 19 20 16 C 0.000000 17 H 1.089597 0.000000 18 C 2.539255 3.510332 0.000000 19 H 3.305271 4.168585 1.108604 0.000000 20 H 3.275417 4.215671 1.110126 1.769198 0.000000 21 C 1.507475 2.199453 1.540965 2.192064 2.180086 22 H 2.153981 2.471463 2.192049 2.320711 2.903326 23 H 2.129568 2.583085 2.180069 2.904183 2.284512 21 22 23 21 C 0.000000 22 H 1.108581 0.000000 23 H 1.110131 1.769219 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 8 0 1.696935 -1.165172 -0.199824 2 6 0 0.628100 0.701224 -0.995547 3 1 0 0.368927 1.417814 -1.751627 4 6 0 0.628129 -0.699642 -0.996997 5 1 0 0.367347 -1.415161 -1.753411 6 8 0 1.697448 1.164874 -0.197661 7 6 0 2.361181 -0.000759 0.359107 8 1 0 2.218207 -0.001771 1.447322 9 1 0 3.403137 -0.000688 0.012193 10 6 0 -2.023800 -0.702115 -0.702882 11 1 0 -2.618746 -1.246451 -1.429342 12 6 0 -1.094954 -1.354799 0.100301 13 1 0 -0.935720 -2.428555 0.006431 14 6 0 -2.022970 0.704199 -0.702090 15 1 0 -2.617346 1.250130 -1.427778 16 6 0 -1.092910 1.354727 0.101651 17 1 0 -0.933050 2.428593 0.009585 18 6 0 -0.703276 -0.771539 1.433940 19 1 0 0.288174 -1.161856 1.740015 20 1 0 -1.421669 -1.143679 2.194075 21 6 0 -0.702917 0.769425 1.434996 22 1 0 0.288310 1.158854 1.742840 23 1 0 -1.422134 1.140832 2.194715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000447 1.0979209 1.0233024 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3720573757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Exo_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004264 0.000015 -0.001455 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543301873739E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000019433 0.000000190 0.000001146 2 6 0.000050766 -0.000104625 0.000040292 3 1 0.000002138 -0.000003087 -0.000010262 4 6 0.000080493 0.000100528 0.000051821 5 1 -0.000004843 0.000003555 -0.000015616 6 8 -0.000010003 -0.000003064 -0.000000903 7 6 -0.000005264 0.000003247 0.000004871 8 1 -0.000000907 0.000001186 0.000000379 9 1 -0.000000368 0.000000344 -0.000000007 10 6 0.000038952 -0.000082490 -0.000032819 11 1 0.000005403 -0.000000451 0.000005517 12 6 -0.000109755 0.000003404 -0.000031098 13 1 0.000013769 0.000009523 0.000007632 14 6 0.000030663 0.000080094 -0.000040193 15 1 0.000004374 0.000000163 0.000004680 16 6 -0.000090698 -0.000003780 -0.000012401 17 1 0.000006588 -0.000004751 0.000003344 18 6 0.000004191 0.000001165 0.000012838 19 1 0.000000555 0.000000175 0.000001874 20 1 0.000000598 -0.000001221 0.000000486 21 6 0.000005028 -0.000000493 0.000010882 22 1 0.000000495 -0.000000302 -0.000005895 23 1 -0.000002740 0.000000689 0.000003431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109755 RMS 0.000033202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073172 RMS 0.000012406 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08896 0.00105 0.00181 0.00271 0.00362 Eigenvalues --- 0.01014 0.01065 0.01235 0.01405 0.01676 Eigenvalues --- 0.01846 0.01871 0.02251 0.02345 0.02490 Eigenvalues --- 0.02730 0.02951 0.03045 0.03213 0.03470 Eigenvalues --- 0.03724 0.04176 0.04607 0.04672 0.04769 Eigenvalues --- 0.05056 0.05536 0.05799 0.05901 0.06492 Eigenvalues --- 0.06634 0.06887 0.07579 0.07952 0.10211 Eigenvalues --- 0.10344 0.10364 0.10998 0.13701 0.16609 Eigenvalues --- 0.22302 0.23081 0.23203 0.23643 0.24687 Eigenvalues --- 0.25124 0.25405 0.26218 0.26297 0.26501 Eigenvalues --- 0.26670 0.26951 0.27631 0.29505 0.30983 Eigenvalues --- 0.31981 0.32926 0.34243 0.35458 0.40794 Eigenvalues --- 0.49699 0.50409 0.58832 Eigenvectors required to have negative eigenvalues: R8 R6 R15 R4 D11 1 0.57847 0.57501 0.15419 -0.15279 -0.15230 D7 R19 R14 D16 D2 1 0.14774 -0.13755 -0.13090 -0.12148 0.11994 RFO step: Lambda0=1.545790263D-07 Lambda=-1.27564923D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036106 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66883 0.00001 0.00000 0.00019 0.00019 2.66902 R2 2.74465 0.00001 0.00000 -0.00007 -0.00007 2.74458 R3 2.02856 0.00001 0.00000 -0.00008 -0.00008 2.02848 R4 2.64725 0.00007 0.00000 -0.00002 -0.00002 2.64723 R5 2.66920 0.00001 0.00000 -0.00019 -0.00019 2.66901 R6 4.04983 -0.00006 0.00000 0.00271 0.00271 4.05254 R7 2.02839 0.00001 0.00000 0.00010 0.00010 2.02848 R8 4.05403 -0.00006 0.00000 -0.00152 -0.00152 4.05251 R9 2.74449 0.00001 0.00000 0.00010 0.00010 2.74458 R10 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R11 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R12 4.29217 0.00000 0.00000 -0.00011 -0.00011 4.29206 R13 2.05103 0.00000 0.00000 -0.00002 -0.00002 2.05101 R14 2.62791 0.00006 0.00000 0.00006 0.00006 2.62797 R15 2.65755 -0.00005 0.00000 0.00003 0.00003 2.65758 R16 2.05895 0.00001 0.00000 0.00006 0.00006 2.05901 R17 2.84854 0.00001 0.00000 0.00010 0.00010 2.84863 R18 2.05098 0.00000 0.00000 0.00003 0.00003 2.05101 R19 2.62814 0.00006 0.00000 -0.00018 -0.00018 2.62796 R20 2.05904 0.00000 0.00000 -0.00004 -0.00004 2.05900 R21 2.84872 0.00001 0.00000 -0.00008 -0.00008 2.84863 R22 2.09496 0.00000 0.00000 -0.00002 -0.00002 2.09494 R23 2.09783 0.00000 0.00000 0.00000 0.00000 2.09784 R24 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R25 2.09492 0.00000 0.00000 0.00002 0.00002 2.09494 R26 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A1 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A2 2.30074 0.00000 0.00000 0.00045 0.00045 2.30118 A3 1.94070 0.00001 0.00000 0.00026 0.00025 1.94096 A4 1.53394 0.00000 0.00000 -0.00105 -0.00105 1.53289 A5 1.90585 -0.00001 0.00000 0.00014 0.00014 1.90599 A6 1.88124 0.00000 0.00000 -0.00037 -0.00037 1.88088 A7 1.79125 0.00001 0.00000 0.00000 0.00000 1.79125 A8 1.90610 -0.00001 0.00000 -0.00013 -0.00013 1.90598 A9 1.94111 0.00001 0.00000 -0.00015 -0.00015 1.94096 A10 1.79104 0.00001 0.00000 0.00024 0.00024 1.79128 A11 2.30141 0.00000 0.00000 -0.00023 -0.00023 2.30119 A12 1.88057 0.00000 0.00000 0.00033 0.00033 1.88091 A13 1.53252 0.00000 0.00000 0.00032 0.00032 1.53284 A14 1.87454 0.00000 0.00000 -0.00002 -0.00002 1.87452 A15 1.86180 0.00001 0.00000 -0.00001 -0.00001 1.86179 A16 1.89783 0.00000 0.00000 0.00005 0.00005 1.89788 A17 1.88852 0.00000 0.00000 0.00002 0.00002 1.88855 A18 1.89790 0.00000 0.00000 -0.00003 -0.00003 1.89787 A19 1.88858 0.00000 0.00000 -0.00003 -0.00003 1.88855 A20 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A21 1.81235 -0.00001 0.00000 -0.00020 -0.00020 1.81215 A22 2.11452 0.00000 0.00000 0.00002 0.00002 2.11454 A23 2.09697 0.00000 0.00000 0.00001 0.00001 2.09698 A24 2.05853 0.00000 0.00000 -0.00003 -0.00003 2.05850 A25 1.66867 0.00000 0.00000 0.00035 0.00035 1.66902 A26 1.71077 0.00000 0.00000 0.00019 0.00019 1.71095 A27 1.69680 0.00000 0.00000 0.00027 0.00027 1.69707 A28 2.10644 0.00000 0.00000 -0.00009 -0.00009 2.10635 A29 2.09780 0.00000 0.00000 -0.00014 -0.00014 2.09766 A30 2.00377 0.00000 0.00000 -0.00010 -0.00010 2.00367 A31 2.09706 0.00000 0.00000 -0.00008 -0.00008 2.09698 A32 2.05836 0.00000 0.00000 0.00014 0.00014 2.05849 A33 2.11457 0.00000 0.00000 -0.00002 -0.00002 2.11454 A34 1.66948 0.00000 0.00000 -0.00048 -0.00048 1.66901 A35 1.71071 0.00000 0.00000 0.00016 0.00016 1.71087 A36 1.69782 0.00000 0.00000 -0.00070 -0.00070 1.69712 A37 2.10631 0.00000 0.00000 0.00006 0.00006 2.10637 A38 2.09735 0.00000 0.00000 0.00030 0.00030 2.09765 A39 2.00362 0.00000 0.00000 0.00006 0.00006 2.00369 A40 1.91816 0.00000 0.00000 0.00004 0.00004 1.91819 A41 1.88383 0.00000 0.00000 -0.00007 -0.00007 1.88376 A42 1.96883 0.00000 0.00000 0.00004 0.00004 1.96886 A43 1.84592 0.00000 0.00000 0.00002 0.00002 1.84594 A44 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93015 A45 1.91230 0.00000 0.00000 -0.00002 -0.00002 1.91228 A46 1.96882 0.00000 0.00000 0.00004 0.00004 1.96887 A47 1.91829 0.00000 0.00000 -0.00008 -0.00008 1.91821 A48 1.88367 0.00000 0.00000 0.00007 0.00007 1.88374 A49 1.93017 0.00000 0.00000 -0.00002 -0.00002 1.93015 A50 1.91227 0.00000 0.00000 0.00001 0.00001 1.91228 A51 1.84597 0.00000 0.00000 -0.00003 -0.00003 1.84595 A52 2.14611 0.00000 0.00000 0.00048 0.00048 2.14659 D1 0.03584 0.00000 0.00000 0.00033 0.00033 0.03617 D2 2.71140 -0.00001 0.00000 -0.00053 -0.00053 2.71087 D3 -1.95612 0.00000 0.00000 -0.00012 -0.00012 -1.95624 D4 -0.05709 0.00000 0.00000 -0.00012 -0.00012 -0.05721 D5 1.98695 0.00000 0.00000 -0.00014 -0.00014 1.98681 D6 -2.08556 0.00000 0.00000 -0.00009 -0.00009 -2.08565 D7 2.54185 -0.00001 0.00000 0.00133 0.00133 2.54318 D8 -0.00240 0.00000 0.00000 0.00239 0.00239 -0.00001 D9 -1.80821 0.00000 0.00000 0.00172 0.00172 -1.80649 D10 0.00040 0.00000 0.00000 -0.00042 -0.00042 -0.00002 D11 -2.54385 0.00001 0.00000 0.00064 0.00064 -2.54321 D12 1.93353 0.00001 0.00000 -0.00003 -0.00003 1.93350 D13 -1.93317 -0.00001 0.00000 -0.00031 -0.00031 -1.93348 D14 1.80576 0.00000 0.00000 0.00075 0.00075 1.80651 D15 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D16 -2.70974 0.00001 0.00000 -0.00111 -0.00111 -2.71085 D17 -0.03648 0.00000 0.00000 0.00034 0.00034 -0.03615 D18 1.95624 0.00000 0.00000 -0.00002 -0.00002 1.95622 D19 1.31394 0.00000 0.00000 -0.00006 -0.00006 1.31388 D20 -0.81755 0.00000 0.00000 -0.00005 -0.00005 -0.81760 D21 -2.84953 0.00000 0.00000 0.00001 0.00001 -2.84952 D22 -1.01689 0.00000 0.00000 -0.00003 -0.00003 -1.01691 D23 3.13480 0.00000 0.00000 -0.00001 -0.00001 3.13479 D24 1.10282 0.00000 0.00000 0.00004 0.00004 1.10287 D25 -3.02752 0.00001 0.00000 -0.00004 -0.00004 -3.02755 D26 1.12417 0.00000 0.00000 -0.00002 -0.00002 1.12415 D27 -0.90780 0.00000 0.00000 0.00003 0.00003 -0.90777 D28 3.02747 -0.00001 0.00000 0.00003 0.00003 3.02750 D29 -1.12425 0.00000 0.00000 0.00005 0.00005 -1.12420 D30 0.90767 0.00000 0.00000 0.00005 0.00005 0.90772 D31 1.01692 0.00000 0.00000 -0.00008 -0.00008 1.01685 D32 -3.13480 0.00000 0.00000 -0.00005 -0.00005 -3.13485 D33 -1.10288 0.00000 0.00000 -0.00006 -0.00006 -1.10294 D34 -1.31389 0.00000 0.00000 -0.00004 -0.00005 -1.31394 D35 0.81757 0.00000 0.00000 -0.00002 -0.00002 0.81755 D36 2.84949 0.00000 0.00000 -0.00003 -0.00003 2.84946 D37 0.05733 0.00000 0.00000 -0.00013 -0.00013 0.05720 D38 -1.98666 0.00000 0.00000 -0.00016 -0.00016 -1.98682 D39 2.08576 0.00000 0.00000 -0.00012 -0.00012 2.08564 D40 -1.56460 0.00000 0.00000 0.00015 0.00015 -1.56445 D41 0.45627 0.00000 0.00000 0.00014 0.00014 0.45641 D42 2.58749 0.00000 0.00000 0.00008 0.00008 2.58757 D43 1.20857 0.00000 0.00000 0.00059 0.00059 1.20916 D44 1.80847 0.00000 0.00000 -0.00026 -0.00026 1.80822 D45 0.01453 0.00000 0.00000 -0.00068 -0.00068 0.01386 D46 -2.69926 0.00001 0.00000 0.00025 0.00025 -2.69901 D47 -1.15965 0.00000 0.00000 -0.00031 -0.00031 -1.15996 D48 -2.95359 -0.00001 0.00000 -0.00073 -0.00073 -2.95432 D49 0.61581 0.00000 0.00000 0.00019 0.00019 0.61600 D50 0.00017 0.00000 0.00000 -0.00019 -0.00019 -0.00002 D51 -2.96959 -0.00001 0.00000 -0.00042 -0.00042 -2.97001 D52 2.97010 0.00000 0.00000 -0.00014 -0.00014 2.96996 D53 0.00034 0.00000 0.00000 -0.00037 -0.00037 -0.00002 D54 -0.98933 0.00000 0.00000 -0.00007 -0.00007 -0.98940 D55 -2.99453 0.00000 0.00000 -0.00007 -0.00007 -2.99460 D56 1.17340 0.00000 0.00000 -0.00002 -0.00002 1.17337 D57 -2.74892 0.00000 0.00000 -0.00061 -0.00061 -2.74953 D58 1.52907 0.00000 0.00000 -0.00061 -0.00061 1.52845 D59 -0.58619 0.00000 0.00000 -0.00057 -0.00057 -0.58676 D60 0.79660 0.00001 0.00000 0.00026 0.00026 0.79686 D61 -1.20860 0.00000 0.00000 0.00025 0.00025 -1.20834 D62 2.95933 0.00001 0.00000 0.00030 0.00030 2.95963 D63 1.16023 0.00000 0.00000 -0.00023 -0.00023 1.16000 D64 2.95458 0.00000 0.00000 -0.00032 -0.00032 2.95425 D65 -0.61683 0.00000 0.00000 0.00082 0.00082 -0.61601 D66 -1.80772 0.00000 0.00000 -0.00046 -0.00046 -1.80817 D67 -0.01337 0.00000 0.00000 -0.00055 -0.00055 -0.01392 D68 2.69841 -0.00001 0.00000 0.00060 0.00060 2.69901 D69 -1.17303 0.00000 0.00000 -0.00025 -0.00025 -1.17328 D70 0.98980 0.00000 0.00000 -0.00030 -0.00030 0.98950 D71 2.99504 0.00000 0.00000 -0.00034 -0.00034 2.99470 D72 0.58804 0.00000 0.00000 -0.00118 -0.00118 0.58686 D73 2.75087 0.00000 0.00000 -0.00123 -0.00123 2.74964 D74 -1.52707 0.00000 0.00000 -0.00126 -0.00126 -1.52834 D75 -2.95937 0.00000 0.00000 -0.00010 -0.00010 -2.95947 D76 -0.79654 0.00000 0.00000 -0.00015 -0.00015 -0.79669 D77 1.20870 0.00000 0.00000 -0.00018 -0.00018 1.20852 D78 -0.00108 0.00000 0.00000 0.00101 0.00101 -0.00007 D79 -2.15735 0.00000 0.00000 0.00110 0.00110 -2.15625 D80 2.09770 0.00000 0.00000 0.00113 0.00113 2.09884 D81 2.15502 0.00000 0.00000 0.00108 0.00108 2.15609 D82 -0.00125 0.00000 0.00000 0.00117 0.00117 -0.00009 D83 -2.02939 0.00000 0.00000 0.00120 0.00120 -2.02819 D84 -2.10008 0.00000 0.00000 0.00109 0.00109 -2.09899 D85 2.02684 0.00000 0.00000 0.00117 0.00117 2.02801 D86 -0.00130 0.00000 0.00000 0.00121 0.00121 -0.00009 D87 -1.72075 0.00000 0.00000 -0.00098 -0.00098 -1.72173 D88 0.46441 0.00000 0.00000 -0.00099 -0.00099 0.46342 D89 2.53334 0.00000 0.00000 -0.00101 -0.00101 2.53234 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001790 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy= 1.350710D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4123 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4524 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0735 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4009 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.4125 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1431 -DE/DX = -0.0001 ! ! R7 R(4,5) 1.0734 -DE/DX = 0.0 ! ! R8 R(4,12) 2.1453 -DE/DX = -0.0001 ! ! R9 R(6,7) 1.4523 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0976 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0982 -DE/DX = 0.0 ! ! R12 R(8,22) 2.2713 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0854 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3906 -DE/DX = 0.0001 ! ! R15 R(10,14) 1.4063 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R17 R(12,18) 1.5074 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0853 -DE/DX = 0.0 ! ! R19 R(14,16) 1.3908 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.0896 -DE/DX = 0.0 ! ! R21 R(16,21) 1.5075 -DE/DX = 0.0 ! ! R22 R(18,19) 1.1086 -DE/DX = 0.0 ! ! R23 R(18,20) 1.1101 -DE/DX = 0.0 ! ! R24 R(18,21) 1.541 -DE/DX = 0.0 ! ! R25 R(21,22) 1.1086 -DE/DX = 0.0 ! ! R26 R(21,23) 1.1101 -DE/DX = 0.0 ! ! A1 A(4,1,7) 107.4014 -DE/DX = 0.0 ! ! A2 A(3,2,4) 131.8224 -DE/DX = 0.0 ! ! A3 A(3,2,6) 111.1939 -DE/DX = 0.0 ! ! A4 A(3,2,16) 87.8884 -DE/DX = 0.0 ! ! A5 A(4,2,6) 109.1973 -DE/DX = 0.0 ! ! A6 A(4,2,16) 107.7872 -DE/DX = 0.0 ! ! A7 A(6,2,16) 102.6309 -DE/DX = 0.0 ! ! A8 A(1,4,2) 109.2118 -DE/DX = 0.0 ! ! A9 A(1,4,5) 111.2175 -DE/DX = 0.0 ! ! A10 A(1,4,12) 102.6191 -DE/DX = 0.0 ! ! A11 A(2,4,5) 131.8613 -DE/DX = 0.0 ! ! A12 A(2,4,12) 107.7489 -DE/DX = 0.0 ! ! A13 A(5,4,12) 87.807 -DE/DX = 0.0 ! ! A14 A(2,6,7) 107.4032 -DE/DX = 0.0 ! ! A15 A(1,7,6) 106.6732 -DE/DX = 0.0 ! ! A16 A(1,7,8) 108.7378 -DE/DX = 0.0 ! ! A17 A(1,7,9) 108.2044 -DE/DX = 0.0 ! ! A18 A(6,7,8) 108.7419 -DE/DX = 0.0 ! ! A19 A(6,7,9) 108.2074 -DE/DX = 0.0 ! ! A20 A(8,7,9) 115.8997 -DE/DX = 0.0 ! ! A21 A(7,8,22) 103.84 -DE/DX = 0.0 ! ! A22 A(11,10,12) 121.1528 -DE/DX = 0.0 ! ! A23 A(11,10,14) 120.1474 -DE/DX = 0.0 ! ! A24 A(12,10,14) 117.9451 -DE/DX = 0.0 ! ! A25 A(4,12,10) 95.608 -DE/DX = 0.0 ! ! A26 A(4,12,13) 98.0198 -DE/DX = 0.0 ! ! A27 A(4,12,18) 97.2193 -DE/DX = 0.0 ! ! A28 A(10,12,13) 120.6903 -DE/DX = 0.0 ! ! A29 A(10,12,18) 120.195 -DE/DX = 0.0 ! ! A30 A(13,12,18) 114.8078 -DE/DX = 0.0 ! ! A31 A(10,14,15) 120.1528 -DE/DX = 0.0 ! ! A32 A(10,14,16) 117.9351 -DE/DX = 0.0 ! ! A33 A(15,14,16) 121.1557 -DE/DX = 0.0 ! ! A34 A(2,16,14) 95.6543 -DE/DX = 0.0 ! ! A35 A(2,16,17) 98.0163 -DE/DX = 0.0 ! ! A36 A(2,16,21) 97.2779 -DE/DX = 0.0 ! ! A37 A(14,16,17) 120.6826 -DE/DX = 0.0 ! ! A38 A(14,16,21) 120.1694 -DE/DX = 0.0 ! ! A39 A(17,16,21) 114.7992 -DE/DX = 0.0 ! ! A40 A(12,18,19) 109.9022 -DE/DX = 0.0 ! ! A41 A(12,18,20) 107.9356 -DE/DX = 0.0 ! ! A42 A(12,18,21) 112.8054 -DE/DX = 0.0 ! ! A43 A(19,18,20) 105.7636 -DE/DX = 0.0 ! ! A44 A(19,18,21) 110.5902 -DE/DX = 0.0 ! ! A45 A(20,18,21) 109.5668 -DE/DX = 0.0 ! ! A46 A(16,21,18) 112.8052 -DE/DX = 0.0 ! ! A47 A(16,21,22) 109.9099 -DE/DX = 0.0 ! ! A48 A(16,21,23) 107.9264 -DE/DX = 0.0 ! ! A49 A(18,21,22) 110.5903 -DE/DX = 0.0 ! ! A50 A(18,21,23) 109.5652 -DE/DX = 0.0 ! ! A51 A(22,21,23) 105.7666 -DE/DX = 0.0 ! ! A52 A(8,22,21) 122.9632 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) 2.0537 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) 155.3518 -DE/DX = 0.0 ! ! D3 D(7,1,4,12) -112.0776 -DE/DX = 0.0 ! ! D4 D(4,1,7,6) -3.2712 -DE/DX = 0.0 ! ! D5 D(4,1,7,8) 113.8437 -DE/DX = 0.0 ! ! D6 D(4,1,7,9) -119.4935 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) 145.6371 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) -0.1378 -DE/DX = 0.0 ! ! D9 D(3,2,4,12) -103.603 -DE/DX = 0.0 ! ! D10 D(6,2,4,1) 0.023 -DE/DX = 0.0 ! ! D11 D(6,2,4,5) -145.7519 -DE/DX = 0.0 ! ! D12 D(6,2,4,12) 110.7829 -DE/DX = 0.0 ! ! D13 D(16,2,4,1) -110.7626 -DE/DX = 0.0 ! ! D14 D(16,2,4,5) 103.4625 -DE/DX = 0.0 ! ! D15 D(16,2,4,12) -0.0027 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) -155.2566 -DE/DX = 0.0 ! ! D17 D(4,2,6,7) -2.0903 -DE/DX = 0.0 ! ! D18 D(16,2,6,7) 112.0842 -DE/DX = 0.0 ! ! D19 D(3,2,16,14) 75.2835 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) -46.8424 -DE/DX = 0.0 ! ! D21 D(3,2,16,21) -163.266 -DE/DX = 0.0 ! ! D22 D(4,2,16,14) -58.2634 -DE/DX = 0.0 ! ! D23 D(4,2,16,17) 179.6108 -DE/DX = 0.0 ! ! D24 D(4,2,16,21) 63.1871 -DE/DX = 0.0 ! ! D25 D(6,2,16,14) -173.4638 -DE/DX = 0.0 ! ! D26 D(6,2,16,17) 64.4103 -DE/DX = 0.0 ! ! D27 D(6,2,16,21) -52.0134 -DE/DX = 0.0 ! ! D28 D(1,4,12,10) 173.4615 -DE/DX = 0.0 ! ! D29 D(1,4,12,13) -64.4146 -DE/DX = 0.0 ! ! D30 D(1,4,12,18) 52.0058 -DE/DX = 0.0 ! ! D31 D(2,4,12,10) 58.2655 -DE/DX = 0.0 ! ! D32 D(2,4,12,13) -179.6107 -DE/DX = 0.0 ! ! D33 D(2,4,12,18) -63.1903 -DE/DX = 0.0 ! ! D34 D(5,4,12,10) -75.2806 -DE/DX = 0.0 ! ! D35 D(5,4,12,13) 46.8433 -DE/DX = 0.0 ! ! D36 D(5,4,12,18) 163.2636 -DE/DX = 0.0 ! ! D37 D(2,6,7,1) 3.2849 -DE/DX = 0.0 ! ! D38 D(2,6,7,8) -113.8272 -DE/DX = 0.0 ! ! D39 D(2,6,7,9) 119.5052 -DE/DX = 0.0 ! ! D40 D(1,7,8,22) -89.6448 -DE/DX = 0.0 ! ! D41 D(6,7,8,22) 26.1424 -DE/DX = 0.0 ! ! D42 D(9,7,8,22) 148.2524 -DE/DX = 0.0 ! ! D43 D(7,8,22,21) 69.2459 -DE/DX = 0.0 ! ! D44 D(11,10,12,4) 103.6179 -DE/DX = 0.0 ! ! D45 D(11,10,12,13) 0.8326 -DE/DX = 0.0 ! ! D46 D(11,10,12,18) -154.6561 -DE/DX = 0.0 ! ! D47 D(14,10,12,4) -66.4428 -DE/DX = 0.0 ! ! D48 D(14,10,12,13) -169.2281 -DE/DX = 0.0 ! ! D49 D(14,10,12,18) 35.2832 -DE/DX = 0.0 ! ! D50 D(11,10,14,15) 0.0096 -DE/DX = 0.0 ! ! D51 D(11,10,14,16) -170.1447 -DE/DX = 0.0 ! ! D52 D(12,10,14,15) 170.1741 -DE/DX = 0.0 ! ! D53 D(12,10,14,16) 0.0198 -DE/DX = 0.0 ! ! D54 D(4,12,18,19) -56.6844 -DE/DX = 0.0 ! ! D55 D(4,12,18,20) -171.5737 -DE/DX = 0.0 ! ! D56 D(4,12,18,21) 67.2307 -DE/DX = 0.0 ! ! D57 D(10,12,18,19) -157.5016 -DE/DX = 0.0 ! ! D58 D(10,12,18,20) 87.609 -DE/DX = 0.0 ! ! D59 D(10,12,18,21) -33.5865 -DE/DX = 0.0 ! ! D60 D(13,12,18,19) 45.6418 -DE/DX = 0.0 ! ! D61 D(13,12,18,20) -69.2475 -DE/DX = 0.0 ! ! D62 D(13,12,18,21) 169.557 -DE/DX = 0.0 ! ! D63 D(10,14,16,2) 66.4761 -DE/DX = 0.0 ! ! D64 D(10,14,16,17) 169.2847 -DE/DX = 0.0 ! ! D65 D(10,14,16,21) -35.3417 -DE/DX = 0.0 ! ! D66 D(15,14,16,2) -103.5745 -DE/DX = 0.0 ! ! D67 D(15,14,16,17) -0.7659 -DE/DX = 0.0 ! ! D68 D(15,14,16,21) 154.6077 -DE/DX = 0.0 ! ! D69 D(2,16,21,18) -67.2097 -DE/DX = 0.0 ! ! D70 D(2,16,21,22) 56.7113 -DE/DX = 0.0 ! ! D71 D(2,16,21,23) 171.6032 -DE/DX = 0.0 ! ! D72 D(14,16,21,18) 33.6922 -DE/DX = 0.0 ! ! D73 D(14,16,21,22) 157.6132 -DE/DX = 0.0 ! ! D74 D(14,16,21,23) -87.4949 -DE/DX = 0.0 ! ! D75 D(17,16,21,18) -169.5594 -DE/DX = 0.0 ! ! D76 D(17,16,21,22) -45.6384 -DE/DX = 0.0 ! ! D77 D(17,16,21,23) 69.2535 -DE/DX = 0.0 ! ! D78 D(12,18,21,16) -0.0617 -DE/DX = 0.0 ! ! D79 D(12,18,21,22) -123.6068 -DE/DX = 0.0 ! ! D80 D(12,18,21,23) 120.1894 -DE/DX = 0.0 ! ! D81 D(19,18,21,16) 123.4733 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) -0.0718 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -116.2755 -DE/DX = 0.0 ! ! D84 D(20,18,21,16) -120.3257 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 116.1292 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) -0.0745 -DE/DX = 0.0 ! ! D87 D(16,21,22,8) -98.5916 -DE/DX = 0.0 ! ! D88 D(18,21,22,8) 26.6089 -DE/DX = 0.0 ! ! D89 D(23,21,22,8) 145.1499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.679801 1.182851 -0.247478 2 6 0 -0.636514 -0.726705 -0.971472 3 1 0 -0.386179 -1.474200 -1.700108 4 6 0 -0.616184 0.673021 -1.024228 5 1 0 -0.343429 1.356487 -1.805646 6 8 0 -1.714177 -1.145299 -0.159978 7 6 0 -2.362082 0.049427 0.351962 8 1 0 -2.221417 0.088267 1.439785 9 1 0 -3.403191 0.051688 0.002521 10 6 0 2.034870 0.647970 -0.723368 11 1 0 2.639203 1.156658 -1.467697 12 6 0 1.113905 1.343009 0.052904 13 1 0 0.970490 2.414789 -0.080651 14 6 0 2.013603 -0.757211 -0.671072 15 1 0 2.601522 -1.337907 -1.374700 16 6 0 1.072486 -1.364334 0.153486 17 1 0 0.897234 -2.438433 0.100389 18 6 0 0.710966 0.814750 1.405968 19 1 0 -0.275355 1.230304 1.694911 20 1 0 1.433076 1.204092 2.153865 21 6 0 0.688212 -0.724974 1.463460 22 1 0 -0.309220 -1.088497 1.782730 23 1 0 1.400343 -1.078629 2.238178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.293255 0.000000 3 H 3.292949 1.073466 0.000000 4 C 1.412285 1.400867 2.262802 0.000000 5 H 2.060080 2.263058 2.832976 1.073376 0.000000 6 O 2.330048 1.412480 2.060038 2.293208 3.293343 7 C 1.452407 2.308991 3.230576 2.308880 3.230888 8 H 2.082863 2.998375 3.958324 2.998344 3.958288 9 H 2.076560 3.034642 3.785451 3.034415 3.786042 10 C 3.783035 3.014561 3.364388 2.668189 2.707329 11 H 4.488142 3.810987 4.016013 3.320861 3.008361 12 C 2.814369 2.897762 3.641424 2.145299 2.361824 13 H 2.927379 3.639369 4.425769 2.538037 2.412881 14 C 4.193389 2.667263 2.707756 3.014310 3.363120 15 H 5.094564 3.319795 3.008459 3.810551 4.014749 16 C 3.771473 2.143078 2.361268 2.896452 3.639489 17 H 4.458231 2.535998 2.412195 3.638179 4.424210 18 C 2.930042 3.137516 4.011325 2.772592 3.423403 19 H 2.397414 3.327148 4.341979 2.796506 3.503492 20 H 3.931527 4.216504 5.033492 3.818610 4.342456 21 C 3.489211 2.771966 3.424007 3.137584 4.010464 22 H 3.340549 2.797078 3.504976 3.328091 4.342299 23 H 4.558516 3.817655 4.342607 4.216391 5.032201 6 7 8 9 10 6 O 0.000000 7 C 1.452320 0.000000 8 H 2.082840 1.097568 0.000000 9 H 2.076523 1.098190 1.861090 0.000000 10 C 4.193874 4.565936 4.807128 5.518603 0.000000 11 H 5.095199 5.435988 5.763726 6.316092 1.085361 12 C 3.772936 3.720924 3.823897 4.698319 1.390631 13 H 4.459592 4.109517 4.232340 4.971947 2.160472 14 C 3.782615 4.565510 4.806865 5.518125 1.406314 15 H 4.487528 5.435386 5.763336 6.315401 2.165418 16 C 2.812780 3.719458 3.822880 4.696764 2.396753 17 H 2.925655 4.108026 4.231333 4.970305 3.390970 18 C 3.489312 3.337704 3.021223 4.413413 2.512889 19 H 3.339808 2.748165 2.270792 3.746555 3.394750 20 H 4.558368 4.356986 3.887196 5.417176 2.991638 21 C 2.929795 3.337577 3.021235 4.413289 2.912161 22 H 2.398177 2.748857 2.271318 3.747242 3.845856 23 H 3.931392 4.357312 3.887959 5.417538 3.486334 11 12 13 14 15 11 H 0.000000 12 C 2.161825 0.000000 13 H 2.508265 1.089550 0.000000 14 C 2.165383 2.396773 3.390910 0.000000 15 H 2.496583 3.382065 4.291568 1.085333 0.000000 16 C 3.382047 2.709527 3.787743 1.390754 2.161944 17 H 4.291624 3.787942 4.857150 2.160542 2.508315 18 C 3.477492 1.507381 2.199435 2.912391 3.992524 19 H 4.301414 2.153818 2.471387 3.845442 4.928959 20 H 3.817422 2.129602 2.583184 3.487691 4.503087 21 C 3.992316 2.539180 3.510281 2.512753 3.477297 22 H 4.929422 3.306025 4.169276 3.395056 4.301626 23 H 4.501644 3.274416 4.214940 2.990507 3.816142 16 17 18 19 20 16 C 0.000000 17 H 1.089597 0.000000 18 C 2.539255 3.510332 0.000000 19 H 3.305271 4.168585 1.108604 0.000000 20 H 3.275417 4.215671 1.110126 1.769198 0.000000 21 C 1.507475 2.199453 1.540965 2.192064 2.180086 22 H 2.153981 2.471463 2.192049 2.320711 2.903326 23 H 2.129568 2.583085 2.180069 2.904183 2.284512 21 22 23 21 C 0.000000 22 H 1.108581 0.000000 23 H 1.110131 1.769219 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 8 0 1.696935 -1.165172 -0.199824 2 6 0 0.628100 0.701224 -0.995547 3 1 0 0.368927 1.417814 -1.751627 4 6 0 0.628129 -0.699642 -0.996997 5 1 0 0.367347 -1.415161 -1.753411 6 8 0 1.697448 1.164874 -0.197661 7 6 0 2.361181 -0.000759 0.359107 8 1 0 2.218207 -0.001771 1.447322 9 1 0 3.403137 -0.000688 0.012193 10 6 0 -2.023800 -0.702115 -0.702882 11 1 0 -2.618746 -1.246451 -1.429342 12 6 0 -1.094954 -1.354799 0.100301 13 1 0 -0.935720 -2.428555 0.006431 14 6 0 -2.022970 0.704199 -0.702090 15 1 0 -2.617346 1.250130 -1.427778 16 6 0 -1.092910 1.354727 0.101651 17 1 0 -0.933050 2.428593 0.009585 18 6 0 -0.703276 -0.771539 1.433940 19 1 0 0.288174 -1.161856 1.740015 20 1 0 -1.421669 -1.143679 2.194075 21 6 0 -0.702917 0.769425 1.434996 22 1 0 0.288310 1.158854 1.742840 23 1 0 -1.422134 1.140832 2.194715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000447 1.0979209 1.0233024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08390 -1.06195 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78357 -0.76469 Alpha occ. eigenvalues -- -0.65775 -0.64638 -0.62451 -0.59964 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46326 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39271 -0.30821 -0.30190 Alpha virt. eigenvalues -- 0.01159 0.01460 0.05899 0.07901 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19412 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.425748 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993011 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.823322 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993129 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823251 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425982 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.791308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876215 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871853 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.201110 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857883 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.081027 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870165 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.201611 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857846 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080518 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870186 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258215 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857449 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862208 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.258300 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857461 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862200 Mulliken charges: 1 1 O -0.425748 2 C 0.006989 3 H 0.176678 4 C 0.006871 5 H 0.176749 6 O -0.425982 7 C 0.208692 8 H 0.123785 9 H 0.128147 10 C -0.201110 11 H 0.142117 12 C -0.081027 13 H 0.129835 14 C -0.201611 15 H 0.142154 16 C -0.080518 17 H 0.129814 18 C -0.258215 19 H 0.142551 20 H 0.137792 21 C -0.258300 22 H 0.142539 23 H 0.137800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.425748 2 C 0.183666 4 C 0.183620 6 O -0.425982 7 C 0.460624 10 C -0.058993 12 C 0.048808 14 C -0.059457 16 C 0.049296 18 C 0.022127 21 C 0.022040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0676 Y= -0.0011 Z= 0.2343 Tot= 0.2439 N-N= 3.833720573757D+02 E-N=-6.904777048754D+02 KE=-3.754927944609D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C9H12O2|YRT13|17-Oct-2017| 0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafin e||Title Card Required||0,1|O,-1.6798012231,1.1828512572,-0.2474778539 |C,-0.6365143868,-0.7267045264,-0.9714716713|H,-0.3861789109,-1.474199 7306,-1.7001083889|C,-0.616184276,0.6730208026,-1.0242279795|H,-0.3434 290551,1.3564867819,-1.8056461547|O,-1.7141774328,-1.1452992909,-0.159 9784368|C,-2.3620817629,0.0494268651,0.3519617462|H,-2.2214169896,0.08 82671575,1.4397850863|H,-3.4031907761,0.0516875387,0.002521316|C,2.034 8702133,0.6479697798,-0.7233681661|H,2.6392028058,1.1566583907,-1.4676 972328|C,1.1139048946,1.3430085027,0.052904141|H,0.9704903186,2.414789 2602,-0.080651009|C,2.0136032954,-0.7572110724,-0.6710719355|H,2.60152 21168,-1.3379070518,-1.3746995436|C,1.0724860111,-1.3643344449,0.15348 57012|H,0.8972338148,-2.4384331227,0.1003888916|C,0.7109657761,0.81475 01163,1.4059677891|H,-0.2753551228,1.2303041296,1.694910657|H,1.433075 9566,1.2040915588,2.1538653368|C,0.6882120302,-0.724974102,1.463460256 3|H,-0.3092197155,-1.0884974193,1.7827304743|H,1.4003434184,-1.0786293 801,2.2381779763||Version=EM64W-G09RevD.01|State=1-A|HF=-0.005433|RMSD =4.106e-009|RMSF=3.320e-005|Dipole=-0.0267803,0.004192,0.0920419|PG=C0 1 [X(C9H12O2)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 10:39:03 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Exo_TSPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-1.6798012231,1.1828512572,-0.2474778539 C,0,-0.6365143868,-0.7267045264,-0.9714716713 H,0,-0.3861789109,-1.4741997306,-1.7001083889 C,0,-0.616184276,0.6730208026,-1.0242279795 H,0,-0.3434290551,1.3564867819,-1.8056461547 O,0,-1.7141774328,-1.1452992909,-0.1599784368 C,0,-2.3620817629,0.0494268651,0.3519617462 H,0,-2.2214169896,0.0882671575,1.4397850863 H,0,-3.4031907761,0.0516875387,0.002521316 C,0,2.0348702133,0.6479697798,-0.7233681661 H,0,2.6392028058,1.1566583907,-1.4676972328 C,0,1.1139048946,1.3430085027,0.052904141 H,0,0.9704903186,2.4147892602,-0.080651009 C,0,2.0136032954,-0.7572110724,-0.6710719355 H,0,2.6015221168,-1.3379070518,-1.3746995436 C,0,1.0724860111,-1.3643344449,0.1534857012 H,0,0.8972338148,-2.4384331227,0.1003888916 C,0,0.7109657761,0.8147501163,1.4059677891 H,0,-0.2753551228,1.2303041296,1.694910657 H,0,1.4330759566,1.2040915588,2.1538653368 C,0,0.6882120302,-0.724974102,1.4634602563 H,0,-0.3092197155,-1.0884974193,1.7827304743 H,0,1.4003434184,-1.0786293801,2.2381779763 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4123 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4524 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0735 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.4009 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4125 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1431 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0734 calculate D2E/DX2 analytically ! ! R8 R(4,12) 2.1453 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4523 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0982 calculate D2E/DX2 analytically ! ! R12 R(8,22) 2.2713 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.3906 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.4063 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0895 calculate D2E/DX2 analytically ! ! R17 R(12,18) 1.5074 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0853 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.3908 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(16,21) 1.5075 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.1086 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.541 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.1086 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 107.4014 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 131.8224 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 111.1939 calculate D2E/DX2 analytically ! ! A4 A(3,2,16) 87.8884 calculate D2E/DX2 analytically ! ! A5 A(4,2,6) 109.1973 calculate D2E/DX2 analytically ! ! A6 A(4,2,16) 107.7872 calculate D2E/DX2 analytically ! ! A7 A(6,2,16) 102.6309 calculate D2E/DX2 analytically ! ! A8 A(1,4,2) 109.2118 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 111.2175 calculate D2E/DX2 analytically ! ! A10 A(1,4,12) 102.6191 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 131.8613 calculate D2E/DX2 analytically ! ! A12 A(2,4,12) 107.7489 calculate D2E/DX2 analytically ! ! A13 A(5,4,12) 87.807 calculate D2E/DX2 analytically ! ! A14 A(2,6,7) 107.4032 calculate D2E/DX2 analytically ! ! A15 A(1,7,6) 106.6732 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 108.7378 calculate D2E/DX2 analytically ! ! A17 A(1,7,9) 108.2044 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 108.7419 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 108.2074 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 115.8997 calculate D2E/DX2 analytically ! ! A21 A(7,8,22) 103.84 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 121.1528 calculate D2E/DX2 analytically ! ! A23 A(11,10,14) 120.1474 calculate D2E/DX2 analytically ! ! A24 A(12,10,14) 117.9451 calculate D2E/DX2 analytically ! ! A25 A(4,12,10) 95.608 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 98.0198 calculate D2E/DX2 analytically ! ! A27 A(4,12,18) 97.2193 calculate D2E/DX2 analytically ! ! A28 A(10,12,13) 120.6903 calculate D2E/DX2 analytically ! ! A29 A(10,12,18) 120.195 calculate D2E/DX2 analytically ! ! A30 A(13,12,18) 114.8078 calculate D2E/DX2 analytically ! ! A31 A(10,14,15) 120.1528 calculate D2E/DX2 analytically ! ! A32 A(10,14,16) 117.9351 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 121.1557 calculate D2E/DX2 analytically ! ! A34 A(2,16,14) 95.6543 calculate D2E/DX2 analytically ! ! A35 A(2,16,17) 98.0163 calculate D2E/DX2 analytically ! ! A36 A(2,16,21) 97.2779 calculate D2E/DX2 analytically ! ! A37 A(14,16,17) 120.6826 calculate D2E/DX2 analytically ! ! A38 A(14,16,21) 120.1694 calculate D2E/DX2 analytically ! ! A39 A(17,16,21) 114.7992 calculate D2E/DX2 analytically ! ! A40 A(12,18,19) 109.9022 calculate D2E/DX2 analytically ! ! A41 A(12,18,20) 107.9356 calculate D2E/DX2 analytically ! ! A42 A(12,18,21) 112.8054 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 105.7636 calculate D2E/DX2 analytically ! ! A44 A(19,18,21) 110.5902 calculate D2E/DX2 analytically ! ! A45 A(20,18,21) 109.5668 calculate D2E/DX2 analytically ! ! A46 A(16,21,18) 112.8052 calculate D2E/DX2 analytically ! ! A47 A(16,21,22) 109.9099 calculate D2E/DX2 analytically ! ! A48 A(16,21,23) 107.9264 calculate D2E/DX2 analytically ! ! A49 A(18,21,22) 110.5903 calculate D2E/DX2 analytically ! ! A50 A(18,21,23) 109.5652 calculate D2E/DX2 analytically ! ! A51 A(22,21,23) 105.7666 calculate D2E/DX2 analytically ! ! A52 A(8,22,21) 122.9632 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,2) 2.0537 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,5) 155.3518 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,12) -112.0776 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,6) -3.2712 calculate D2E/DX2 analytically ! ! D5 D(4,1,7,8) 113.8437 calculate D2E/DX2 analytically ! ! D6 D(4,1,7,9) -119.4935 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,1) 145.6371 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) -0.1378 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,12) -103.603 calculate D2E/DX2 analytically ! ! D10 D(6,2,4,1) 0.023 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,5) -145.7519 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,12) 110.7829 calculate D2E/DX2 analytically ! ! D13 D(16,2,4,1) -110.7626 calculate D2E/DX2 analytically ! ! D14 D(16,2,4,5) 103.4625 calculate D2E/DX2 analytically ! ! D15 D(16,2,4,12) -0.0027 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,7) -155.2566 calculate D2E/DX2 analytically ! ! D17 D(4,2,6,7) -2.0903 calculate D2E/DX2 analytically ! ! D18 D(16,2,6,7) 112.0842 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,14) 75.2835 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) -46.8424 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,21) -163.266 calculate D2E/DX2 analytically ! ! D22 D(4,2,16,14) -58.2634 calculate D2E/DX2 analytically ! ! D23 D(4,2,16,17) 179.6108 calculate D2E/DX2 analytically ! ! D24 D(4,2,16,21) 63.1871 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,14) -173.4638 calculate D2E/DX2 analytically ! ! D26 D(6,2,16,17) 64.4103 calculate D2E/DX2 analytically ! ! D27 D(6,2,16,21) -52.0134 calculate D2E/DX2 analytically ! ! D28 D(1,4,12,10) 173.4615 calculate D2E/DX2 analytically ! ! D29 D(1,4,12,13) -64.4146 calculate D2E/DX2 analytically ! ! D30 D(1,4,12,18) 52.0058 calculate D2E/DX2 analytically ! ! D31 D(2,4,12,10) 58.2655 calculate D2E/DX2 analytically ! ! D32 D(2,4,12,13) -179.6107 calculate D2E/DX2 analytically ! ! D33 D(2,4,12,18) -63.1903 calculate D2E/DX2 analytically ! ! D34 D(5,4,12,10) -75.2806 calculate D2E/DX2 analytically ! ! D35 D(5,4,12,13) 46.8433 calculate D2E/DX2 analytically ! ! D36 D(5,4,12,18) 163.2636 calculate D2E/DX2 analytically ! ! D37 D(2,6,7,1) 3.2849 calculate D2E/DX2 analytically ! ! D38 D(2,6,7,8) -113.8272 calculate D2E/DX2 analytically ! ! D39 D(2,6,7,9) 119.5052 calculate D2E/DX2 analytically ! ! D40 D(1,7,8,22) -89.6448 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,22) 26.1424 calculate D2E/DX2 analytically ! ! D42 D(9,7,8,22) 148.2524 calculate D2E/DX2 analytically ! ! D43 D(7,8,22,21) 69.2459 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,4) 103.6179 calculate D2E/DX2 analytically ! ! D45 D(11,10,12,13) 0.8326 calculate D2E/DX2 analytically ! ! D46 D(11,10,12,18) -154.6561 calculate D2E/DX2 analytically ! ! D47 D(14,10,12,4) -66.4428 calculate D2E/DX2 analytically ! ! D48 D(14,10,12,13) -169.2281 calculate D2E/DX2 analytically ! ! D49 D(14,10,12,18) 35.2832 calculate D2E/DX2 analytically ! ! D50 D(11,10,14,15) 0.0096 calculate D2E/DX2 analytically ! ! D51 D(11,10,14,16) -170.1447 calculate D2E/DX2 analytically ! ! D52 D(12,10,14,15) 170.1741 calculate D2E/DX2 analytically ! ! D53 D(12,10,14,16) 0.0198 calculate D2E/DX2 analytically ! ! D54 D(4,12,18,19) -56.6844 calculate D2E/DX2 analytically ! ! D55 D(4,12,18,20) -171.5737 calculate D2E/DX2 analytically ! ! D56 D(4,12,18,21) 67.2307 calculate D2E/DX2 analytically ! ! D57 D(10,12,18,19) -157.5016 calculate D2E/DX2 analytically ! ! D58 D(10,12,18,20) 87.609 calculate D2E/DX2 analytically ! ! D59 D(10,12,18,21) -33.5865 calculate D2E/DX2 analytically ! ! D60 D(13,12,18,19) 45.6418 calculate D2E/DX2 analytically ! ! D61 D(13,12,18,20) -69.2475 calculate D2E/DX2 analytically ! ! D62 D(13,12,18,21) 169.557 calculate D2E/DX2 analytically ! ! D63 D(10,14,16,2) 66.4761 calculate D2E/DX2 analytically ! ! D64 D(10,14,16,17) 169.2847 calculate D2E/DX2 analytically ! ! D65 D(10,14,16,21) -35.3417 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,2) -103.5745 calculate D2E/DX2 analytically ! ! D67 D(15,14,16,17) -0.7659 calculate D2E/DX2 analytically ! ! D68 D(15,14,16,21) 154.6077 calculate D2E/DX2 analytically ! ! D69 D(2,16,21,18) -67.2097 calculate D2E/DX2 analytically ! ! D70 D(2,16,21,22) 56.7113 calculate D2E/DX2 analytically ! ! D71 D(2,16,21,23) 171.6032 calculate D2E/DX2 analytically ! ! D72 D(14,16,21,18) 33.6922 calculate D2E/DX2 analytically ! ! D73 D(14,16,21,22) 157.6132 calculate D2E/DX2 analytically ! ! D74 D(14,16,21,23) -87.4949 calculate D2E/DX2 analytically ! ! D75 D(17,16,21,18) -169.5594 calculate D2E/DX2 analytically ! ! D76 D(17,16,21,22) -45.6384 calculate D2E/DX2 analytically ! ! D77 D(17,16,21,23) 69.2535 calculate D2E/DX2 analytically ! ! D78 D(12,18,21,16) -0.0617 calculate D2E/DX2 analytically ! ! D79 D(12,18,21,22) -123.6068 calculate D2E/DX2 analytically ! ! D80 D(12,18,21,23) 120.1894 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,16) 123.4733 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) -0.0718 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) -116.2755 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,16) -120.3257 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 116.1292 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) -0.0745 calculate D2E/DX2 analytically ! ! D87 D(16,21,22,8) -98.5916 calculate D2E/DX2 analytically ! ! D88 D(18,21,22,8) 26.6089 calculate D2E/DX2 analytically ! ! D89 D(23,21,22,8) 145.1499 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 8 0 -1.679801 1.182851 -0.247478 2 6 0 -0.636514 -0.726705 -0.971472 3 1 0 -0.386179 -1.474200 -1.700108 4 6 0 -0.616184 0.673021 -1.024228 5 1 0 -0.343429 1.356487 -1.805646 6 8 0 -1.714177 -1.145299 -0.159978 7 6 0 -2.362082 0.049427 0.351962 8 1 0 -2.221417 0.088267 1.439785 9 1 0 -3.403191 0.051688 0.002521 10 6 0 2.034870 0.647970 -0.723368 11 1 0 2.639203 1.156658 -1.467697 12 6 0 1.113905 1.343009 0.052904 13 1 0 0.970490 2.414789 -0.080651 14 6 0 2.013603 -0.757211 -0.671072 15 1 0 2.601522 -1.337907 -1.374700 16 6 0 1.072486 -1.364334 0.153486 17 1 0 0.897234 -2.438433 0.100389 18 6 0 0.710966 0.814750 1.405968 19 1 0 -0.275355 1.230304 1.694911 20 1 0 1.433076 1.204092 2.153865 21 6 0 0.688212 -0.724974 1.463460 22 1 0 -0.309220 -1.088497 1.782730 23 1 0 1.400343 -1.078629 2.238178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.293255 0.000000 3 H 3.292949 1.073466 0.000000 4 C 1.412285 1.400867 2.262802 0.000000 5 H 2.060080 2.263058 2.832976 1.073376 0.000000 6 O 2.330048 1.412480 2.060038 2.293208 3.293343 7 C 1.452407 2.308991 3.230576 2.308880 3.230888 8 H 2.082863 2.998375 3.958324 2.998344 3.958288 9 H 2.076560 3.034642 3.785451 3.034415 3.786042 10 C 3.783035 3.014561 3.364388 2.668189 2.707329 11 H 4.488142 3.810987 4.016013 3.320861 3.008361 12 C 2.814369 2.897762 3.641424 2.145299 2.361824 13 H 2.927379 3.639369 4.425769 2.538037 2.412881 14 C 4.193389 2.667263 2.707756 3.014310 3.363120 15 H 5.094564 3.319795 3.008459 3.810551 4.014749 16 C 3.771473 2.143078 2.361268 2.896452 3.639489 17 H 4.458231 2.535998 2.412195 3.638179 4.424210 18 C 2.930042 3.137516 4.011325 2.772592 3.423403 19 H 2.397414 3.327148 4.341979 2.796506 3.503492 20 H 3.931527 4.216504 5.033492 3.818610 4.342456 21 C 3.489211 2.771966 3.424007 3.137584 4.010464 22 H 3.340549 2.797078 3.504976 3.328091 4.342299 23 H 4.558516 3.817655 4.342607 4.216391 5.032201 6 7 8 9 10 6 O 0.000000 7 C 1.452320 0.000000 8 H 2.082840 1.097568 0.000000 9 H 2.076523 1.098190 1.861090 0.000000 10 C 4.193874 4.565936 4.807128 5.518603 0.000000 11 H 5.095199 5.435988 5.763726 6.316092 1.085361 12 C 3.772936 3.720924 3.823897 4.698319 1.390631 13 H 4.459592 4.109517 4.232340 4.971947 2.160472 14 C 3.782615 4.565510 4.806865 5.518125 1.406314 15 H 4.487528 5.435386 5.763336 6.315401 2.165418 16 C 2.812780 3.719458 3.822880 4.696764 2.396753 17 H 2.925655 4.108026 4.231333 4.970305 3.390970 18 C 3.489312 3.337704 3.021223 4.413413 2.512889 19 H 3.339808 2.748165 2.270792 3.746555 3.394750 20 H 4.558368 4.356986 3.887196 5.417176 2.991638 21 C 2.929795 3.337577 3.021235 4.413289 2.912161 22 H 2.398177 2.748857 2.271318 3.747242 3.845856 23 H 3.931392 4.357312 3.887959 5.417538 3.486334 11 12 13 14 15 11 H 0.000000 12 C 2.161825 0.000000 13 H 2.508265 1.089550 0.000000 14 C 2.165383 2.396773 3.390910 0.000000 15 H 2.496583 3.382065 4.291568 1.085333 0.000000 16 C 3.382047 2.709527 3.787743 1.390754 2.161944 17 H 4.291624 3.787942 4.857150 2.160542 2.508315 18 C 3.477492 1.507381 2.199435 2.912391 3.992524 19 H 4.301414 2.153818 2.471387 3.845442 4.928959 20 H 3.817422 2.129602 2.583184 3.487691 4.503087 21 C 3.992316 2.539180 3.510281 2.512753 3.477297 22 H 4.929422 3.306025 4.169276 3.395056 4.301626 23 H 4.501644 3.274416 4.214940 2.990507 3.816142 16 17 18 19 20 16 C 0.000000 17 H 1.089597 0.000000 18 C 2.539255 3.510332 0.000000 19 H 3.305271 4.168585 1.108604 0.000000 20 H 3.275417 4.215671 1.110126 1.769198 0.000000 21 C 1.507475 2.199453 1.540965 2.192064 2.180086 22 H 2.153981 2.471463 2.192049 2.320711 2.903326 23 H 2.129568 2.583085 2.180069 2.904183 2.284512 21 22 23 21 C 0.000000 22 H 1.108581 0.000000 23 H 1.110131 1.769219 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 8 0 1.696935 -1.165172 -0.199824 2 6 0 0.628100 0.701224 -0.995547 3 1 0 0.368927 1.417814 -1.751627 4 6 0 0.628129 -0.699642 -0.996997 5 1 0 0.367347 -1.415161 -1.753411 6 8 0 1.697448 1.164874 -0.197661 7 6 0 2.361181 -0.000759 0.359107 8 1 0 2.218207 -0.001771 1.447322 9 1 0 3.403137 -0.000688 0.012193 10 6 0 -2.023800 -0.702115 -0.702882 11 1 0 -2.618746 -1.246451 -1.429342 12 6 0 -1.094954 -1.354799 0.100301 13 1 0 -0.935720 -2.428555 0.006431 14 6 0 -2.022970 0.704199 -0.702090 15 1 0 -2.617346 1.250130 -1.427778 16 6 0 -1.092910 1.354727 0.101651 17 1 0 -0.933050 2.428593 0.009585 18 6 0 -0.703276 -0.771539 1.433940 19 1 0 0.288174 -1.161856 1.740015 20 1 0 -1.421669 -1.143679 2.194075 21 6 0 -0.702917 0.769425 1.434996 22 1 0 0.288310 1.158854 1.742840 23 1 0 -1.422134 1.140832 2.194715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000447 1.0979209 1.0233024 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3720573757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Exo_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543301873086E-02 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.36D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.32D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.38D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.55D-05 Max=4.64D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.22D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.06D-06 Max=8.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.77D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=5.83D-08 Max=1.18D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.60D-08 Max=2.15D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.46D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08390 -1.06195 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78357 -0.76469 Alpha occ. eigenvalues -- -0.65775 -0.64638 -0.62451 -0.59964 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46326 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39271 -0.30821 -0.30190 Alpha virt. eigenvalues -- 0.01159 0.01460 0.05899 0.07901 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19412 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.425748 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993011 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.823322 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993129 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823251 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425982 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.791308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876215 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871853 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.201110 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857883 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.081027 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870165 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.201611 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857846 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080518 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870186 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258215 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857449 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862208 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.258300 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857461 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862200 Mulliken charges: 1 1 O -0.425748 2 C 0.006989 3 H 0.176678 4 C 0.006871 5 H 0.176749 6 O -0.425982 7 C 0.208692 8 H 0.123785 9 H 0.128147 10 C -0.201110 11 H 0.142117 12 C -0.081027 13 H 0.129835 14 C -0.201611 15 H 0.142154 16 C -0.080518 17 H 0.129814 18 C -0.258215 19 H 0.142551 20 H 0.137792 21 C -0.258300 22 H 0.142539 23 H 0.137800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.425748 2 C 0.183666 4 C 0.183620 6 O -0.425982 7 C 0.460624 10 C -0.058993 12 C 0.048808 14 C -0.059457 16 C 0.049296 18 C 0.022127 21 C 0.022040 APT charges: 1 1 O -0.612398 2 C 0.173238 3 H 0.142948 4 C 0.174626 5 H 0.142772 6 O -0.611483 7 C 0.403212 8 H 0.065642 9 H 0.102911 10 C -0.239040 11 H 0.168911 12 C -0.040963 13 H 0.120243 14 C -0.240349 15 H 0.169029 16 C -0.040193 17 H 0.120394 18 C -0.258904 19 H 0.127581 20 H 0.131521 21 C -0.258893 22 H 0.127609 23 H 0.131487 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.612398 2 C 0.316186 4 C 0.317398 6 O -0.611483 7 C 0.571765 10 C -0.070129 12 C 0.079281 14 C -0.071320 16 C 0.080201 18 C 0.000198 21 C 0.000203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0676 Y= -0.0011 Z= 0.2343 Tot= 0.2439 N-N= 3.833720573757D+02 E-N=-6.904777048805D+02 KE=-3.754927944542D+01 Exact polarizability: 101.029 -0.027 86.907 7.277 0.003 62.032 Approx polarizability: 81.544 -0.034 83.830 10.139 0.012 46.269 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 --- -960.3497 -1.9219 -1.7994 -1.5559 0.0119 1.1274 Low frequencies --- 1.2417 90.7173 111.5502 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9801477 7.8925575 13.0157361 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 -- -960.3497 90.7172 111.5501 Red. masses -- 6.6442 4.4330 5.2287 Frc consts -- 3.6103 0.0215 0.0383 IR Inten -- 15.8887 0.2277 0.7027 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.01 0.01 0.09 0.17 0.03 0.03 -0.18 2 6 0.26 -0.14 -0.19 -0.05 -0.04 -0.05 -0.05 0.11 0.10 3 1 -0.30 0.13 0.28 -0.03 -0.16 -0.18 0.21 0.12 -0.01 4 6 0.26 0.14 -0.19 0.05 -0.04 0.05 0.05 0.11 -0.10 5 1 -0.30 -0.13 0.28 0.03 -0.16 0.18 -0.21 0.12 0.01 6 8 0.00 0.01 0.01 -0.01 0.09 -0.17 -0.03 0.03 0.18 7 6 0.02 0.00 0.01 0.00 0.18 0.00 0.00 -0.02 0.00 8 1 0.01 0.00 0.01 0.00 0.32 0.00 0.00 -0.21 0.00 9 1 0.02 0.00 0.01 0.00 0.13 0.00 0.00 0.05 0.00 10 6 0.04 -0.11 0.05 -0.08 0.07 -0.02 -0.09 -0.06 0.09 11 1 0.15 0.05 -0.16 -0.13 0.17 -0.05 -0.15 -0.07 0.14 12 6 -0.31 -0.07 0.12 -0.20 -0.07 -0.01 -0.23 -0.09 0.19 13 1 -0.01 -0.02 0.02 -0.29 -0.07 -0.07 -0.23 -0.09 0.21 14 6 0.04 0.11 0.05 0.08 0.07 0.02 0.09 -0.06 -0.09 15 1 0.15 -0.05 -0.16 0.13 0.16 0.05 0.15 -0.07 -0.14 16 6 -0.31 0.07 0.12 0.20 -0.07 0.01 0.23 -0.09 -0.19 17 1 -0.01 0.02 0.02 0.29 -0.07 0.07 0.23 -0.09 -0.21 18 6 0.01 0.00 -0.02 -0.08 -0.15 -0.02 0.00 0.01 0.06 19 1 0.01 -0.01 -0.07 -0.10 -0.26 -0.09 0.06 0.03 -0.09 20 1 0.04 0.02 0.04 -0.07 -0.10 0.02 0.15 0.07 0.23 21 6 0.01 0.00 -0.02 0.08 -0.15 0.02 0.00 0.01 -0.06 22 1 0.01 0.01 -0.07 0.10 -0.26 0.08 -0.06 0.03 0.09 23 1 0.04 -0.02 0.04 0.07 -0.10 -0.02 -0.15 0.07 -0.23 4 5 6 A A A Frequencies -- 166.4831 207.8342 214.5363 Red. masses -- 2.4606 4.3853 1.9779 Frc consts -- 0.0402 0.1116 0.0536 IR Inten -- 8.9490 9.8672 0.0521 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.07 -0.15 -0.01 0.19 -0.06 0.02 0.00 2 6 0.00 0.00 0.07 0.02 0.00 -0.04 0.02 0.08 0.01 3 1 -0.01 0.00 0.07 0.09 0.01 -0.05 0.04 0.11 0.03 4 6 0.00 0.00 0.07 0.02 0.00 -0.04 -0.02 0.08 -0.01 5 1 0.00 0.00 0.07 0.09 -0.01 -0.05 -0.04 0.11 -0.03 6 8 0.01 0.00 0.07 -0.15 0.01 0.19 0.06 0.02 0.00 7 6 0.22 0.00 -0.20 -0.01 0.00 0.01 0.00 -0.01 0.00 8 1 0.65 0.00 -0.15 0.27 0.00 0.05 0.00 -0.01 0.00 9 1 0.09 0.00 -0.61 -0.09 0.00 -0.25 0.00 -0.06 0.00 10 6 -0.01 0.00 -0.04 -0.07 0.00 0.03 0.03 -0.06 -0.02 11 1 0.02 0.00 -0.06 -0.17 0.00 0.11 0.08 -0.07 -0.06 12 6 -0.04 0.00 0.00 0.01 0.00 -0.08 0.01 -0.03 0.01 13 1 -0.05 0.00 0.01 -0.01 0.00 -0.10 0.10 -0.02 0.01 14 6 -0.01 0.00 -0.04 -0.07 0.00 0.03 -0.03 -0.06 0.02 15 1 0.02 0.00 -0.06 -0.17 0.00 0.11 -0.08 -0.07 0.06 16 6 -0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 -0.03 -0.01 17 1 -0.05 0.00 0.01 -0.01 0.00 -0.10 -0.10 -0.02 -0.01 18 6 -0.08 0.00 0.01 0.20 0.00 -0.13 -0.15 -0.01 0.05 19 1 -0.07 0.02 0.01 0.24 -0.01 -0.27 -0.30 -0.17 0.30 20 1 -0.08 -0.01 0.00 0.32 0.00 -0.03 -0.41 0.19 -0.09 21 6 -0.08 0.00 0.01 0.20 0.00 -0.13 0.15 -0.01 -0.05 22 1 -0.07 -0.02 0.02 0.25 0.01 -0.27 0.30 -0.17 -0.29 23 1 -0.08 0.01 0.00 0.32 0.00 -0.03 0.41 0.19 0.09 7 8 9 A A A Frequencies -- 226.8766 258.5332 357.8283 Red. masses -- 4.7769 4.7880 2.7921 Frc consts -- 0.1449 0.1886 0.2106 IR Inten -- 0.4124 0.8396 1.8007 Atom AN X Y Z X Y Z X Y Z 1 8 0.26 -0.02 -0.13 0.19 0.01 -0.04 -0.02 -0.01 0.03 2 6 -0.07 -0.16 -0.01 0.05 0.00 0.12 0.11 -0.01 -0.13 3 1 -0.11 -0.22 -0.06 0.02 0.00 0.13 0.13 0.00 -0.13 4 6 0.07 -0.16 0.01 0.05 0.00 0.12 0.11 0.01 -0.13 5 1 0.11 -0.22 0.06 0.02 0.00 0.13 0.13 0.00 -0.13 6 8 -0.26 -0.02 0.13 0.19 -0.01 -0.04 -0.02 0.01 0.03 7 6 0.00 0.06 0.00 0.10 0.00 0.09 0.01 0.00 -0.02 8 1 0.00 -0.08 0.00 -0.09 0.00 0.07 0.08 0.00 -0.01 9 1 0.00 0.31 0.00 0.16 0.00 0.28 -0.01 0.00 -0.09 10 6 0.01 0.07 -0.03 -0.24 0.00 0.07 -0.06 0.00 0.13 11 1 0.04 0.09 -0.07 -0.40 -0.01 0.21 -0.18 0.00 0.23 12 6 -0.01 0.05 -0.02 -0.09 0.01 -0.09 0.11 0.02 -0.05 13 1 -0.04 0.04 0.00 -0.11 0.01 -0.12 0.26 0.05 -0.14 14 6 -0.01 0.07 0.03 -0.24 0.00 0.07 -0.06 0.00 0.13 15 1 -0.04 0.09 0.07 -0.40 0.01 0.21 -0.18 0.00 0.23 16 6 0.01 0.04 0.02 -0.09 -0.01 -0.09 0.11 -0.02 -0.05 17 1 0.05 0.04 0.00 -0.11 -0.01 -0.12 0.26 -0.05 -0.14 18 6 -0.11 0.04 0.02 0.01 0.00 -0.11 -0.11 0.00 0.02 19 1 -0.22 -0.09 0.18 0.02 -0.01 -0.17 -0.19 0.00 0.24 20 1 -0.30 0.18 -0.09 0.05 0.00 -0.06 -0.30 0.01 -0.15 21 6 0.11 0.04 -0.02 0.01 0.00 -0.11 -0.11 0.00 0.02 22 1 0.22 -0.09 -0.18 0.02 0.01 -0.17 -0.19 0.00 0.24 23 1 0.30 0.18 0.09 0.06 0.00 -0.06 -0.30 -0.01 -0.15 10 11 12 A A A Frequencies -- 452.4807 517.8650 558.1637 Red. masses -- 2.6311 4.4113 4.9150 Frc consts -- 0.3174 0.6970 0.9022 IR Inten -- 1.7761 0.6730 0.0538 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.02 -0.03 0.01 0.01 -0.04 0.02 0.04 -0.08 2 6 0.10 0.01 -0.08 0.12 0.01 -0.13 0.23 0.00 -0.21 3 1 0.04 0.03 -0.03 0.16 -0.03 -0.16 0.25 -0.05 -0.24 4 6 -0.10 0.01 0.08 -0.12 0.01 0.13 -0.23 0.00 0.22 5 1 -0.04 0.03 0.03 -0.16 -0.03 0.17 -0.25 -0.05 0.24 6 8 -0.02 0.02 0.03 -0.01 0.01 0.04 -0.02 0.04 0.08 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 9 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 10 6 -0.14 0.00 0.15 0.16 0.13 0.04 -0.03 -0.11 -0.15 11 1 -0.42 -0.06 0.43 0.37 0.06 -0.10 0.07 0.00 -0.30 12 6 0.08 0.02 -0.04 0.04 0.03 0.13 -0.08 -0.05 -0.05 13 1 0.03 0.01 -0.07 -0.09 0.01 0.01 -0.11 -0.07 0.11 14 6 0.14 0.00 -0.15 -0.16 0.13 -0.04 0.03 -0.11 0.16 15 1 0.42 -0.06 -0.43 -0.37 0.06 0.10 -0.07 0.00 0.30 16 6 -0.08 0.02 0.04 -0.04 0.03 -0.13 0.08 -0.04 0.05 17 1 -0.03 0.01 0.07 0.09 0.01 -0.01 0.11 -0.06 -0.11 18 6 0.00 -0.05 0.01 0.04 -0.17 0.17 -0.02 0.09 -0.10 19 1 -0.06 -0.08 0.13 0.06 -0.12 0.16 0.04 0.10 -0.24 20 1 -0.12 -0.05 -0.10 0.10 -0.14 0.23 0.10 0.05 -0.01 21 6 0.00 -0.05 -0.01 -0.04 -0.17 -0.17 0.02 0.09 0.09 22 1 0.06 -0.08 -0.12 -0.06 -0.12 -0.16 -0.04 0.10 0.24 23 1 0.12 -0.05 0.10 -0.11 -0.14 -0.23 -0.10 0.05 0.01 13 14 15 A A A Frequencies -- 571.8674 696.3282 770.5018 Red. masses -- 5.9367 6.8911 5.6659 Frc consts -- 1.1439 1.9686 1.9818 IR Inten -- 1.9351 0.6806 4.7836 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.01 -0.01 0.37 0.00 0.16 -0.15 0.10 2 6 0.07 0.00 -0.09 -0.14 -0.02 -0.14 -0.12 0.25 -0.17 3 1 0.11 0.03 -0.08 0.17 0.31 0.08 -0.14 0.26 -0.15 4 6 0.07 0.00 -0.09 -0.14 0.02 -0.14 0.12 0.25 0.17 5 1 0.11 -0.03 -0.08 0.17 -0.31 0.08 0.15 0.27 0.15 6 8 0.01 0.00 0.01 -0.01 -0.37 0.00 -0.16 -0.15 -0.10 7 6 0.01 0.00 0.01 0.22 0.00 0.18 0.00 -0.17 0.00 8 1 0.02 0.00 0.01 0.36 0.00 0.21 0.00 0.09 0.00 9 1 0.02 0.00 0.01 0.24 0.00 0.19 0.00 0.13 0.00 10 6 -0.15 0.02 -0.16 0.01 0.00 0.01 -0.06 -0.04 -0.03 11 1 0.00 -0.19 -0.11 0.01 0.01 0.00 0.00 -0.03 -0.08 12 6 -0.03 0.35 0.03 0.00 -0.02 0.01 -0.04 0.07 0.02 13 1 0.02 0.33 0.04 -0.05 -0.03 0.04 0.31 0.13 -0.18 14 6 -0.15 -0.03 -0.16 0.01 0.00 0.01 0.06 -0.04 0.03 15 1 0.00 0.19 -0.10 0.01 -0.01 0.00 0.00 -0.03 0.08 16 6 -0.03 -0.35 0.03 0.00 0.02 0.01 0.04 0.07 -0.02 17 1 0.02 -0.33 0.04 -0.05 0.03 0.04 -0.31 0.13 0.18 18 6 0.05 0.04 0.19 -0.02 0.00 0.01 -0.02 -0.02 0.03 19 1 0.09 -0.05 -0.02 0.02 0.05 -0.04 0.02 -0.03 -0.08 20 1 0.17 -0.12 0.20 0.03 -0.03 0.03 0.10 -0.05 0.12 21 6 0.05 -0.03 0.19 -0.02 0.00 0.01 0.01 -0.02 -0.03 22 1 0.09 0.05 -0.02 0.02 -0.05 -0.04 -0.02 -0.04 0.07 23 1 0.16 0.12 0.20 0.03 0.03 0.03 -0.09 -0.04 -0.11 16 17 18 A A A Frequencies -- 772.0486 792.5377 829.5062 Red. masses -- 1.2640 1.1545 2.3467 Frc consts -- 0.4439 0.4273 0.9514 IR Inten -- 8.6788 63.8957 11.0495 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 2 6 0.02 0.02 -0.03 -0.02 -0.02 0.03 0.07 -0.07 0.05 3 1 0.22 -0.09 -0.20 -0.11 0.01 0.08 -0.24 0.10 0.32 4 6 0.02 -0.02 -0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 5 1 0.22 0.08 -0.20 -0.11 -0.01 0.08 0.25 0.10 -0.32 6 8 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 8 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.05 0.00 10 6 0.01 0.01 0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 11 1 -0.07 0.01 0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 12 6 0.00 -0.04 0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 13 1 -0.06 -0.05 0.04 0.39 0.09 -0.24 0.30 0.17 -0.13 14 6 0.01 -0.01 0.01 -0.03 0.01 0.05 0.10 -0.07 0.06 15 1 -0.08 -0.01 0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 16 6 0.00 0.04 0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 17 1 -0.06 0.05 0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 18 6 -0.09 0.00 0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 19 1 0.15 0.24 -0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 20 1 0.30 -0.25 0.22 0.11 -0.09 0.06 0.16 -0.05 0.24 21 6 -0.09 0.00 0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 22 1 0.15 -0.24 -0.31 0.06 -0.09 -0.12 -0.04 -0.05 0.09 23 1 0.30 0.25 0.23 0.11 0.09 0.06 -0.16 -0.05 -0.25 19 20 21 A A A Frequencies -- 858.9375 860.6607 933.3754 Red. masses -- 1.3199 1.1764 1.7236 Frc consts -- 0.5738 0.5134 0.8847 IR Inten -- 20.4429 19.4972 3.0828 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.06 0.01 -0.02 -0.01 0.02 -0.01 0.02 -0.02 -0.01 3 1 -0.37 0.25 0.36 0.41 -0.19 -0.37 0.06 0.01 0.01 4 6 -0.06 0.00 0.02 0.01 -0.02 -0.02 -0.02 -0.02 0.01 5 1 0.46 0.29 -0.45 0.31 0.13 -0.27 -0.05 0.02 -0.01 6 8 -0.03 -0.01 -0.02 0.02 0.00 0.01 0.00 -0.01 0.00 7 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 8 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 9 1 0.00 0.08 0.00 0.01 -0.01 0.00 0.00 0.03 0.00 10 6 0.03 0.03 0.02 -0.05 0.01 0.03 -0.01 0.04 0.12 11 1 0.02 0.05 0.01 0.28 0.05 -0.28 0.30 0.08 -0.18 12 6 -0.01 -0.07 0.01 -0.03 -0.02 0.01 -0.01 -0.08 0.01 13 1 -0.21 -0.10 0.09 -0.14 -0.03 0.02 0.44 0.02 -0.30 14 6 -0.04 0.03 -0.01 -0.05 -0.01 0.04 0.01 0.04 -0.12 15 1 0.05 0.03 -0.08 0.27 -0.06 -0.27 -0.31 0.08 0.19 16 6 0.01 -0.06 0.00 -0.03 0.03 0.02 0.01 -0.08 0.00 17 1 0.18 -0.09 -0.08 -0.18 0.05 0.04 -0.43 0.02 0.30 18 6 0.00 0.02 -0.01 0.03 -0.02 0.00 -0.06 0.03 -0.04 19 1 -0.01 0.02 0.01 -0.05 -0.12 0.09 0.01 0.06 -0.20 20 1 -0.01 0.08 0.01 -0.08 0.12 -0.02 0.07 0.05 0.07 21 6 0.01 0.02 0.01 0.03 0.01 0.00 0.06 0.03 0.05 22 1 -0.01 0.05 0.02 -0.05 0.11 0.08 -0.01 0.06 0.20 23 1 -0.01 0.04 -0.01 -0.08 -0.14 -0.01 -0.07 0.04 -0.07 22 23 24 A A A Frequencies -- 945.8685 957.8949 978.2330 Red. masses -- 1.4044 1.4636 2.1222 Frc consts -- 0.7403 0.7912 1.1965 IR Inten -- 0.1650 1.4298 45.9826 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.13 -0.01 2 6 0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.03 -0.01 -0.03 3 1 -0.13 0.18 0.19 0.02 -0.03 -0.03 -0.43 -0.29 -0.14 4 6 0.01 -0.01 -0.02 0.00 -0.01 0.01 0.03 -0.01 0.03 5 1 -0.13 -0.18 0.19 -0.02 -0.03 0.03 0.43 -0.29 0.14 6 8 0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.13 0.01 7 6 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.23 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 9 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.56 0.00 10 6 -0.02 0.01 0.06 0.10 0.03 -0.07 -0.01 0.00 0.01 11 1 0.25 0.01 -0.16 -0.40 -0.01 0.38 0.03 0.02 -0.04 12 6 0.06 0.05 -0.01 -0.01 -0.04 0.00 0.00 -0.01 0.00 13 1 -0.40 -0.05 0.32 0.26 0.02 -0.14 0.05 0.00 -0.05 14 6 -0.02 -0.01 0.06 -0.10 0.03 0.07 0.01 0.00 -0.01 15 1 0.24 -0.01 -0.15 0.40 -0.01 -0.38 -0.03 0.02 0.04 16 6 0.06 -0.05 -0.01 0.01 -0.04 0.00 0.00 -0.01 0.00 17 1 -0.41 0.05 0.32 -0.26 0.02 0.14 -0.05 0.00 0.05 18 6 -0.03 0.05 -0.05 -0.06 0.01 0.02 0.00 0.01 0.01 19 1 0.02 0.15 -0.05 0.03 0.04 -0.18 0.00 0.02 0.00 20 1 0.01 -0.08 -0.07 0.13 0.03 0.18 0.03 0.02 0.03 21 6 -0.03 -0.05 -0.05 0.06 0.01 -0.02 0.00 0.00 -0.01 22 1 0.02 -0.15 -0.05 -0.03 0.04 0.18 0.00 0.02 0.00 23 1 0.01 0.08 -0.08 -0.13 0.03 -0.18 -0.03 0.02 -0.03 25 26 27 A A A Frequencies -- 986.9213 1001.0284 1008.2463 Red. masses -- 1.4889 2.3651 1.6364 Frc consts -- 0.8544 1.3964 0.9801 IR Inten -- 1.2105 10.6496 2.0316 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 -0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.00 3 1 -0.01 -0.01 0.00 0.09 -0.26 -0.24 0.01 0.02 0.02 4 6 0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.00 5 1 -0.01 0.01 0.00 0.09 0.26 -0.24 -0.01 0.01 -0.02 6 8 0.03 0.00 -0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 6 -0.13 0.00 0.14 0.03 0.00 0.03 0.00 0.01 0.00 8 1 0.66 0.00 0.18 0.06 0.00 0.03 0.00 0.01 0.00 9 1 -0.32 0.00 -0.62 0.02 0.00 0.00 0.00 0.01 0.00 10 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.02 0.02 -0.05 11 1 0.00 0.00 0.00 -0.01 -0.12 0.14 -0.15 0.20 -0.07 12 6 0.00 0.00 0.00 -0.02 0.07 0.09 -0.06 -0.07 0.01 13 1 0.00 0.00 -0.01 0.33 0.11 0.24 0.28 0.02 -0.25 14 6 0.00 0.00 0.00 0.04 0.02 0.01 0.02 0.02 0.05 15 1 0.00 0.00 0.00 -0.01 0.13 0.15 0.15 0.20 0.07 16 6 0.00 0.00 0.00 -0.02 -0.07 0.09 0.06 -0.07 -0.01 17 1 0.00 0.00 -0.01 0.33 -0.11 0.25 -0.28 0.02 0.25 18 6 0.00 0.00 0.00 -0.03 0.16 -0.13 0.13 0.01 0.04 19 1 0.00 -0.01 0.00 -0.03 0.13 -0.08 0.01 0.13 0.43 20 1 0.01 -0.01 0.01 -0.04 0.24 -0.05 -0.15 0.12 -0.14 21 6 0.00 0.00 0.00 -0.03 -0.16 -0.13 -0.13 0.01 -0.04 22 1 0.00 0.01 0.00 -0.03 -0.13 -0.09 0.00 0.13 -0.43 23 1 0.01 0.01 0.01 -0.04 -0.24 -0.05 0.15 0.12 0.15 28 29 30 A A A Frequencies -- 1029.7664 1045.1226 1053.0080 Red. masses -- 1.0700 1.8256 2.1231 Frc consts -- 0.6685 1.1749 1.3870 IR Inten -- 0.3710 41.2211 14.0682 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.02 -0.02 -0.06 -0.05 -0.04 -0.02 -0.02 -0.02 2 6 0.01 0.00 0.02 0.00 -0.03 -0.01 -0.05 0.02 -0.01 3 1 0.07 0.06 0.05 -0.41 -0.40 -0.22 0.06 -0.01 -0.06 4 6 -0.01 0.00 -0.02 0.00 0.03 -0.01 0.05 0.01 0.01 5 1 -0.07 0.06 -0.05 -0.41 0.40 -0.21 -0.05 -0.01 0.06 6 8 -0.02 -0.02 0.02 -0.06 0.05 -0.04 0.02 -0.02 0.02 7 6 0.00 0.03 0.00 0.17 0.00 0.14 0.00 0.04 0.00 8 1 0.00 0.77 0.00 0.16 0.00 0.11 0.00 0.05 0.00 9 1 0.00 -0.62 0.00 0.14 0.00 0.13 0.00 -0.09 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 11 1 0.00 -0.02 0.01 0.02 0.02 -0.03 -0.08 0.30 -0.21 12 6 0.00 0.01 0.01 0.02 0.00 -0.03 0.08 -0.08 -0.11 13 1 0.01 0.01 0.01 -0.16 -0.03 0.01 -0.23 -0.12 0.05 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 15 1 0.00 -0.02 -0.01 0.02 -0.02 -0.03 0.08 0.30 0.21 16 6 0.00 0.01 -0.01 0.02 0.00 -0.03 -0.08 -0.08 0.11 17 1 -0.01 0.01 -0.01 -0.16 0.03 0.01 0.23 -0.12 -0.05 18 6 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.04 0.02 0.13 19 1 -0.01 -0.02 0.00 0.02 0.03 0.03 0.08 0.25 0.04 20 1 -0.01 0.00 -0.02 -0.01 -0.14 -0.06 0.18 0.13 0.33 21 6 0.00 0.00 0.01 0.00 0.02 0.02 0.04 0.01 -0.13 22 1 0.01 -0.02 0.00 0.02 -0.03 0.03 -0.08 0.26 -0.04 23 1 0.01 0.00 0.02 -0.01 0.14 -0.06 -0.18 0.13 -0.32 31 32 33 A A A Frequencies -- 1068.7179 1086.3561 1108.8294 Red. masses -- 4.2519 3.3629 1.4939 Frc consts -- 2.8613 2.3383 1.0822 IR Inten -- 1.8111 30.9384 2.3810 Atom AN X Y Z X Y Z X Y Z 1 8 0.14 0.05 0.12 -0.07 0.17 -0.04 -0.02 0.02 -0.01 2 6 0.16 0.03 0.21 0.15 -0.04 0.14 0.03 0.00 0.01 3 1 0.48 -0.09 -0.10 -0.02 -0.38 -0.12 -0.06 -0.04 0.01 4 6 -0.16 0.03 -0.21 0.15 0.04 0.15 0.03 0.00 0.01 5 1 -0.48 -0.09 0.10 -0.02 0.38 -0.12 -0.06 0.04 0.01 6 8 -0.14 0.05 -0.12 -0.06 -0.17 -0.04 -0.02 -0.02 -0.01 7 6 0.00 -0.22 0.00 -0.12 0.00 -0.11 0.00 0.00 0.00 8 1 0.00 0.22 0.00 -0.21 0.00 -0.10 -0.03 0.00 -0.01 9 1 0.00 0.36 0.00 -0.12 0.00 -0.16 -0.01 0.00 -0.02 10 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.06 0.06 0.04 11 1 -0.03 0.08 -0.03 0.01 0.01 0.00 0.04 0.01 0.09 12 6 0.02 -0.03 -0.02 0.00 0.03 -0.03 0.01 0.07 0.02 13 1 -0.04 -0.04 0.04 -0.16 0.00 -0.02 -0.22 0.05 -0.27 14 6 0.00 0.01 0.00 0.01 0.01 0.01 0.06 -0.06 0.04 15 1 0.03 0.08 0.03 0.01 -0.01 0.00 0.04 -0.01 0.09 16 6 -0.02 -0.03 0.02 0.00 -0.03 -0.03 0.01 -0.07 0.02 17 1 0.03 -0.04 -0.04 -0.17 0.00 -0.02 -0.22 -0.05 -0.27 18 6 -0.02 0.00 0.03 0.01 -0.01 0.01 -0.05 -0.05 -0.04 19 1 0.02 0.06 -0.01 0.04 0.16 0.11 -0.07 -0.35 -0.31 20 1 0.04 0.03 0.08 -0.02 -0.31 -0.18 0.03 0.28 0.19 21 6 0.02 0.00 -0.03 0.01 0.01 0.01 -0.05 0.05 -0.04 22 1 -0.02 0.06 0.01 0.04 -0.16 0.11 -0.07 0.35 -0.31 23 1 -0.04 0.03 -0.08 -0.02 0.31 -0.18 0.03 -0.28 0.19 34 35 36 A A A Frequencies -- 1142.5697 1143.5714 1168.6209 Red. masses -- 1.1135 1.4776 2.0555 Frc consts -- 0.8564 1.1385 1.6539 IR Inten -- 1.0346 15.3185 118.3893 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.11 0.04 0.09 2 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 3 1 0.00 -0.02 -0.02 -0.16 -0.06 0.02 -0.44 -0.33 -0.20 4 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 5 1 -0.01 -0.02 0.02 -0.16 0.06 0.02 -0.44 0.33 -0.20 6 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.11 -0.04 0.09 7 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.11 0.00 -0.09 8 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 -0.03 9 1 0.00 0.01 0.00 -0.01 0.00 -0.03 -0.03 0.00 0.05 10 6 0.00 0.00 0.00 -0.05 -0.04 -0.02 -0.02 -0.01 -0.01 11 1 0.01 -0.02 0.01 -0.06 0.11 -0.12 0.13 -0.30 0.08 12 6 0.01 0.00 -0.02 0.05 -0.06 -0.06 0.01 -0.01 0.02 13 1 -0.05 0.00 -0.09 0.13 -0.07 0.36 -0.03 -0.02 -0.02 14 6 0.00 0.00 0.00 -0.05 0.04 -0.02 -0.02 0.01 -0.01 15 1 -0.01 -0.02 -0.01 -0.06 -0.11 -0.12 0.13 0.30 0.08 16 6 -0.01 0.00 0.02 0.05 0.06 -0.06 0.01 0.01 0.02 17 1 0.05 0.00 0.09 0.13 0.07 0.36 -0.03 0.02 -0.02 18 6 0.06 0.00 -0.01 -0.01 0.04 0.05 -0.01 -0.03 -0.01 19 1 -0.07 -0.41 -0.13 -0.05 -0.22 -0.13 0.01 0.02 0.02 20 1 0.02 0.51 0.20 0.11 0.33 0.29 0.01 0.04 0.03 21 6 -0.07 0.00 0.01 -0.01 -0.04 0.05 -0.01 0.03 -0.01 22 1 0.07 -0.41 0.13 -0.05 0.22 -0.13 0.01 -0.02 0.02 23 1 -0.01 0.50 -0.19 0.11 -0.33 0.29 0.01 -0.04 0.03 37 38 39 A A A Frequencies -- 1173.5783 1189.6561 1192.1782 Red. masses -- 1.3225 1.0305 1.3217 Frc consts -- 1.0731 0.8593 1.1068 IR Inten -- 55.3168 0.2400 0.7281 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 0.01 0.03 0.00 0.00 0.00 0.03 0.05 0.03 2 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.05 -0.06 -0.04 3 1 -0.10 -0.10 -0.08 -0.01 0.01 0.01 0.38 0.39 0.22 4 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.05 -0.06 0.04 5 1 -0.10 0.10 -0.08 0.01 0.01 -0.01 -0.38 0.39 -0.22 6 8 0.04 -0.01 0.03 0.00 0.00 0.00 -0.03 0.05 -0.03 7 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 -0.03 0.00 8 1 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.38 0.00 9 1 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.38 0.00 10 6 0.04 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 11 1 -0.24 0.60 -0.17 -0.13 0.31 -0.11 0.00 0.00 0.00 12 6 -0.02 0.03 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.04 -0.04 0.30 -0.01 0.49 -0.01 0.00 -0.02 14 6 0.04 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.25 -0.60 -0.17 0.13 0.31 0.11 0.00 0.00 0.00 16 6 -0.02 -0.03 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 0.00 -0.04 -0.04 -0.30 -0.01 -0.49 0.01 0.00 0.02 18 6 0.01 0.05 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 19 1 0.00 -0.01 -0.02 -0.04 -0.18 -0.06 -0.01 -0.01 0.00 20 1 -0.03 -0.06 -0.07 0.00 -0.05 -0.03 0.02 0.01 0.01 21 6 0.01 -0.05 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.01 -0.02 0.04 -0.18 0.06 0.01 -0.01 0.00 23 1 -0.03 0.06 -0.07 0.00 -0.05 0.03 -0.02 0.01 -0.01 40 41 42 A A A Frequencies -- 1201.3334 1271.8309 1282.0566 Red. masses -- 1.0820 1.1163 1.3998 Frc consts -- 0.9200 1.0638 1.3556 IR Inten -- 8.0417 15.4810 2.8875 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 3 1 -0.06 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 5 1 -0.06 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 6 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 8 1 0.01 0.00 0.00 0.00 0.06 0.00 -0.39 0.00 -0.03 9 1 0.00 0.00 0.01 0.00 0.06 0.00 -0.10 0.00 -0.38 10 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.02 0.05 -0.03 0.00 0.00 0.00 0.06 -0.11 0.04 12 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 13 1 -0.14 0.00 -0.28 -0.02 0.00 -0.04 -0.08 -0.01 -0.20 14 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 15 1 -0.02 -0.05 -0.03 0.00 0.00 0.00 0.06 0.11 0.04 16 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 17 1 -0.14 0.00 -0.28 0.02 0.00 0.04 -0.08 0.01 -0.20 18 6 0.00 0.04 -0.01 -0.02 0.03 -0.06 0.00 0.12 0.01 19 1 0.04 0.37 0.29 -0.24 -0.19 0.41 -0.19 -0.29 0.17 20 1 0.11 0.32 0.23 0.38 -0.18 0.23 0.23 -0.24 0.07 21 6 0.00 -0.04 -0.01 0.02 0.03 0.06 0.00 -0.12 0.01 22 1 0.04 -0.37 0.29 0.24 -0.19 -0.41 -0.19 0.29 0.17 23 1 0.11 -0.32 0.23 -0.38 -0.18 -0.23 0.23 0.24 0.07 43 44 45 A A A Frequencies -- 1284.7616 1287.6849 1301.6346 Red. masses -- 1.5346 1.1839 1.5573 Frc consts -- 1.4924 1.1566 1.5545 IR Inten -- 5.1378 36.5272 5.4299 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.05 -0.04 0.03 2 6 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.06 0.05 0.05 3 1 0.03 0.01 0.02 -0.02 -0.01 -0.01 -0.11 -0.15 -0.09 4 6 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.06 0.05 -0.05 5 1 0.03 -0.01 0.02 -0.02 0.01 -0.01 0.11 -0.15 0.09 6 8 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.05 -0.04 -0.03 7 6 -0.06 0.00 -0.05 0.03 0.00 0.03 0.00 0.14 0.00 8 1 0.58 0.00 0.04 -0.36 0.00 -0.02 0.00 -0.61 0.00 9 1 0.15 0.00 0.56 -0.10 0.00 -0.35 0.00 -0.64 0.00 10 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 11 1 0.07 -0.14 0.05 0.03 -0.06 0.02 0.06 -0.13 0.05 12 6 -0.01 -0.03 -0.04 0.00 -0.02 -0.02 -0.01 -0.01 -0.02 13 1 -0.11 -0.02 -0.23 -0.05 -0.01 -0.12 0.05 -0.01 0.09 14 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.01 15 1 0.07 0.14 0.05 0.03 0.06 0.02 -0.06 -0.13 -0.05 16 6 -0.01 0.03 -0.04 0.00 0.02 -0.02 0.01 -0.01 0.02 17 1 -0.11 0.02 -0.23 -0.05 0.01 -0.12 -0.05 -0.01 -0.09 18 6 0.01 0.12 0.06 0.02 0.04 0.07 0.00 -0.01 0.00 19 1 0.01 -0.09 -0.16 0.19 0.18 -0.34 -0.02 0.02 0.09 20 1 -0.07 -0.03 -0.08 -0.30 0.18 -0.18 0.05 0.02 0.05 21 6 0.01 -0.12 0.06 0.02 -0.04 0.07 0.00 -0.01 0.00 22 1 0.01 0.09 -0.16 0.19 -0.18 -0.34 0.02 0.03 -0.09 23 1 -0.07 0.03 -0.08 -0.30 -0.18 -0.18 -0.05 0.02 -0.05 46 47 48 A A A Frequencies -- 1305.0136 1346.7351 1384.6832 Red. masses -- 1.3367 1.8658 4.6593 Frc consts -- 1.3412 1.9938 5.2635 IR Inten -- 0.2906 20.1884 28.2498 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 2 6 0.02 0.01 0.01 0.00 0.00 0.00 0.10 0.30 -0.02 3 1 -0.04 -0.04 -0.02 0.01 0.00 -0.01 -0.38 0.11 -0.02 4 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.10 -0.30 -0.02 5 1 0.04 -0.04 0.02 -0.01 0.00 0.01 -0.38 -0.11 -0.02 6 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 7 6 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.02 8 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.03 0.00 0.02 9 1 0.00 -0.16 0.00 0.00 0.01 0.00 0.03 0.00 0.03 10 6 0.03 -0.06 0.02 -0.01 0.03 0.00 -0.07 0.16 -0.06 11 1 -0.19 0.41 -0.15 0.10 -0.20 0.07 0.02 0.06 -0.07 12 6 0.04 0.02 0.07 -0.03 -0.05 -0.07 0.01 -0.08 0.15 13 1 -0.21 0.01 -0.33 0.02 -0.03 -0.02 0.19 -0.01 -0.08 14 6 -0.03 -0.06 -0.02 0.01 0.03 0.00 -0.07 -0.16 -0.06 15 1 0.20 0.41 0.15 -0.10 -0.20 -0.07 0.02 -0.06 -0.07 16 6 -0.04 0.02 -0.07 0.03 -0.05 0.07 0.01 0.08 0.15 17 1 0.21 0.01 0.33 -0.02 -0.03 0.01 0.19 0.02 -0.08 18 6 -0.01 0.04 0.00 0.04 0.11 0.13 0.01 0.03 -0.03 19 1 -0.03 -0.16 -0.13 -0.09 -0.42 -0.17 -0.01 -0.13 -0.12 20 1 -0.03 -0.16 -0.10 -0.01 -0.39 -0.19 -0.09 -0.22 -0.21 21 6 0.01 0.04 0.00 -0.04 0.11 -0.13 0.01 -0.03 -0.03 22 1 0.03 -0.16 0.13 0.09 -0.42 0.17 -0.01 0.13 -0.12 23 1 0.03 -0.16 0.10 0.01 -0.39 0.19 -0.09 0.22 -0.21 49 50 51 A A A Frequencies -- 1443.8178 1549.3593 1598.2649 Red. masses -- 3.5465 8.6813 7.9377 Frc consts -- 4.3559 12.2783 11.9466 IR Inten -- 2.2901 20.8438 6.8961 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.01 -0.37 -0.02 -0.01 0.01 0.01 3 1 -0.04 0.00 -0.01 0.16 -0.09 0.22 0.00 -0.01 -0.02 4 6 0.00 -0.03 0.00 0.01 0.37 -0.02 0.01 0.01 -0.01 5 1 -0.04 0.00 -0.01 0.16 0.09 0.22 0.00 -0.01 0.02 6 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 10 6 0.07 0.23 0.07 -0.14 0.35 -0.11 -0.26 0.19 -0.23 11 1 0.23 -0.19 0.20 0.02 0.04 -0.06 0.06 -0.32 0.00 12 6 -0.14 0.01 -0.18 0.12 -0.13 0.16 0.24 -0.15 0.28 13 1 0.27 0.06 0.35 0.07 -0.09 0.09 -0.03 -0.15 -0.10 14 6 0.07 -0.23 0.07 -0.14 -0.35 -0.12 0.26 0.19 0.23 15 1 0.23 0.19 0.20 0.02 -0.04 -0.06 -0.06 -0.32 0.00 16 6 -0.14 -0.01 -0.18 0.12 0.13 0.16 -0.24 -0.15 -0.28 17 1 0.27 -0.06 0.35 0.07 0.09 0.09 0.03 -0.15 0.10 18 6 0.02 -0.01 0.04 0.00 0.02 -0.02 -0.02 0.01 -0.05 19 1 0.01 0.13 0.15 0.01 -0.10 -0.11 0.02 -0.10 -0.16 20 1 0.03 0.08 0.07 -0.04 -0.10 -0.09 -0.04 -0.05 -0.06 21 6 0.02 0.01 0.04 0.00 -0.02 -0.02 0.02 0.01 0.05 22 1 0.01 -0.13 0.15 0.01 0.10 -0.11 -0.02 -0.10 0.16 23 1 0.03 -0.08 0.07 -0.04 0.10 -0.09 0.04 -0.05 0.05 52 53 54 A A A Frequencies -- 2651.0670 2657.0494 2673.2292 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4669 4.5559 4.5880 IR Inten -- 0.1840 25.9034 76.3027 Atom AN X Y Z X Y Z X Y Z 1 8 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 1 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 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.05 0.00 0.74 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.64 0.00 0.17 -0.05 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 6 -0.05 0.00 0.01 0.00 0.00 0.00 0.06 0.00 -0.02 19 1 0.43 -0.18 0.16 0.02 -0.01 0.01 -0.43 0.18 -0.16 20 1 0.31 0.18 -0.36 0.01 0.00 -0.01 -0.30 -0.18 0.36 21 6 0.05 0.00 -0.01 0.00 0.00 0.00 0.06 0.00 -0.02 22 1 -0.43 -0.18 -0.16 0.02 0.01 0.01 -0.43 -0.18 -0.16 23 1 -0.31 0.17 0.36 0.01 0.00 -0.01 -0.30 0.18 0.36 55 56 57 A A A Frequencies -- 2697.1562 2732.6561 2733.9156 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6334 4.6051 IR Inten -- 30.3672 9.0802 43.2721 Atom AN X Y Z X Y Z X Y Z 1 8 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 1 0.01 -0.01 0.02 -0.01 0.01 -0.01 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 1 0.01 0.01 0.02 0.01 0.01 0.01 0.00 0.01 0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 9 1 0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 13 1 0.00 0.00 0.00 0.02 -0.13 -0.01 -0.02 0.12 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 17 1 0.00 0.00 0.00 -0.02 -0.13 0.01 -0.02 -0.13 0.01 18 6 0.00 0.00 0.00 0.01 -0.03 0.03 -0.01 0.02 -0.03 19 1 -0.01 0.00 0.00 -0.45 0.17 -0.14 0.44 -0.16 0.13 20 1 -0.02 -0.01 0.02 0.32 0.16 -0.33 -0.32 -0.15 0.33 21 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 22 1 -0.01 0.00 0.00 0.44 0.17 0.13 0.45 0.17 0.13 23 1 -0.02 0.01 0.02 -0.31 0.15 0.33 -0.32 0.16 0.34 58 59 60 A A A Frequencies -- 2737.3440 2741.4680 2747.5520 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7795 IR Inten -- 32.2290 38.6043 176.0190 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.03 3 1 0.06 -0.16 0.17 -0.05 0.12 -0.13 0.18 -0.44 0.47 4 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.04 0.03 5 1 -0.06 -0.16 -0.17 -0.05 -0.13 -0.13 -0.17 -0.43 -0.46 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 11 1 -0.08 -0.07 -0.09 -0.07 -0.07 -0.09 0.04 0.03 0.04 12 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 0.02 0.00 13 1 -0.10 0.61 0.05 -0.11 0.65 0.06 0.04 -0.23 -0.02 14 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 15 1 0.08 -0.07 0.10 -0.07 0.06 -0.08 -0.04 0.03 -0.04 16 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.01 0.02 0.00 17 1 0.10 0.63 -0.05 -0.10 -0.64 0.06 -0.04 -0.23 0.02 18 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.09 0.03 -0.03 -0.09 0.03 -0.03 0.02 -0.01 0.01 20 1 0.05 0.03 -0.06 0.05 0.02 -0.05 -0.01 0.00 0.01 21 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.10 0.04 0.03 -0.09 -0.03 -0.03 -0.02 -0.01 -0.01 23 1 -0.06 0.03 0.06 0.05 -0.02 -0.05 0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 2752.6583 2759.1020 2770.1333 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8239 4.7988 4.8727 IR Inten -- 80.6478 75.3018 144.4921 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 3 1 0.17 -0.43 0.46 0.00 0.01 -0.01 0.04 -0.09 0.10 4 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 5 1 0.18 0.45 0.48 0.00 0.01 0.01 0.04 0.09 0.10 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.01 0.00 0.01 -0.03 -0.03 -0.03 -0.03 -0.02 -0.04 11 1 -0.10 -0.09 -0.12 0.38 0.34 0.46 0.37 0.34 0.44 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.02 0.15 0.01 -0.03 0.15 0.01 -0.03 0.16 0.01 14 6 0.01 0.00 0.01 0.03 -0.03 0.03 -0.03 0.02 -0.04 15 1 -0.10 0.09 -0.12 -0.38 0.34 -0.45 0.37 -0.34 0.44 16 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 -0.02 -0.15 0.01 0.03 0.15 -0.01 -0.03 -0.16 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 -0.01 20 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 23 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.841471643.780711763.64413 X 0.99984 0.00000 0.01798 Y 0.00001 1.00000 -0.00023 Z -0.01798 0.00023 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90004 1.09792 1.02330 1 imaginary frequencies ignored. Zero-point vibrational energy 469171.2 (Joules/Mol) 112.13462 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.52 160.50 239.53 299.03 308.67 (Kelvin) 326.42 371.97 514.83 651.02 745.09 803.07 822.79 1001.86 1108.58 1110.80 1140.28 1193.47 1235.82 1238.30 1342.92 1360.89 1378.20 1407.46 1419.96 1440.25 1450.64 1481.60 1503.70 1515.04 1537.64 1563.02 1595.36 1643.90 1645.34 1681.38 1688.52 1711.65 1715.28 1728.45 1829.88 1844.59 1848.48 1852.69 1872.76 1877.62 1937.65 1992.25 2077.33 2229.18 2299.54 3814.29 3822.90 3846.18 3880.60 3931.68 3933.49 3938.42 3944.36 3953.11 3960.46 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189080 Thermal correction to Gibbs Free Energy= 0.144335 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183647 Sum of electronic and thermal Free Energies= 0.138902 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.057 37.563 94.172 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.601 23.805 Vibration 1 0.602 1.956 3.645 Vibration 2 0.607 1.940 3.242 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.651 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.528 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407887D-66 -66.389461 -152.867382 Total V=0 0.639273D+16 15.805686 36.393938 Vib (Bot) 0.931452D-80 -80.030839 -184.277818 Vib (Bot) 1 0.226616D+01 0.355290 0.818085 Vib (Bot) 2 0.183544D+01 0.263741 0.607286 Vib (Bot) 3 0.121187D+01 0.083454 0.192161 Vib (Bot) 4 0.956473D+00 -0.019327 -0.044502 Vib (Bot) 5 0.924095D+00 -0.034284 -0.078941 Vib (Bot) 6 0.869309D+00 -0.060826 -0.140056 Vib (Bot) 7 0.751824D+00 -0.123884 -0.285253 Vib (Bot) 8 0.512970D+00 -0.289908 -0.667538 Vib (Bot) 9 0.378230D+00 -0.422244 -0.972254 Vib (Bot) 10 0.312301D+00 -0.505427 -1.163789 Vib (Bot) 11 0.278951D+00 -0.554472 -1.276719 Vib (Bot) 12 0.268631D+00 -0.570844 -1.314416 Vib (V=0) 0.145985D+03 2.164308 4.983503 Vib (V=0) 1 0.282066D+01 0.450351 1.036971 Vib (V=0) 2 0.240233D+01 0.380632 0.876438 Vib (V=0) 3 0.181096D+01 0.257909 0.593857 Vib (V=0) 4 0.157928D+01 0.198459 0.456968 Vib (V=0) 5 0.155069D+01 0.190525 0.438700 Vib (V=0) 6 0.150285D+01 0.176914 0.407360 Vib (V=0) 7 0.140291D+01 0.147029 0.338546 Vib (V=0) 8 0.121634D+01 0.085054 0.195844 Vib (V=0) 9 0.112694D+01 0.051902 0.119509 Vib (V=0) 10 0.108952D+01 0.037235 0.085736 Vib (V=0) 11 0.107255D+01 0.030418 0.070039 Vib (V=0) 12 0.106759D+01 0.028406 0.065407 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594018D+06 5.773799 13.294664 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000019433 0.000000190 0.000001147 2 6 0.000050765 -0.000104624 0.000040292 3 1 0.000002138 -0.000003087 -0.000010261 4 6 0.000080492 0.000100527 0.000051820 5 1 -0.000004843 0.000003555 -0.000015616 6 8 -0.000010003 -0.000003064 -0.000000903 7 6 -0.000005264 0.000003246 0.000004870 8 1 -0.000000907 0.000001187 0.000000379 9 1 -0.000000368 0.000000343 -0.000000007 10 6 0.000038952 -0.000082489 -0.000032819 11 1 0.000005403 -0.000000451 0.000005517 12 6 -0.000109754 0.000003404 -0.000031097 13 1 0.000013769 0.000009523 0.000007632 14 6 0.000030662 0.000080093 -0.000040192 15 1 0.000004374 0.000000163 0.000004679 16 6 -0.000090697 -0.000003780 -0.000012401 17 1 0.000006588 -0.000004751 0.000003344 18 6 0.000004190 0.000001165 0.000012838 19 1 0.000000555 0.000000175 0.000001874 20 1 0.000000598 -0.000001221 0.000000486 21 6 0.000005029 -0.000000493 0.000010882 22 1 0.000000494 -0.000000302 -0.000005895 23 1 -0.000002740 0.000000689 0.000003432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109754 RMS 0.000033202 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073171 RMS 0.000012406 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 --- -0.10143 0.00102 0.00179 0.00257 0.00345 Eigenvalues --- 0.01001 0.01077 0.01254 0.01427 0.01691 Eigenvalues --- 0.01849 0.01896 0.02260 0.02343 0.02486 Eigenvalues --- 0.02742 0.03028 0.03065 0.03192 0.03472 Eigenvalues --- 0.03751 0.04187 0.04597 0.04686 0.04756 Eigenvalues --- 0.05016 0.05455 0.05791 0.05937 0.06489 Eigenvalues --- 0.06601 0.06867 0.07590 0.07915 0.10241 Eigenvalues --- 0.10333 0.10338 0.11018 0.13749 0.16493 Eigenvalues --- 0.22288 0.23087 0.23187 0.23640 0.24680 Eigenvalues --- 0.25139 0.25411 0.26191 0.26306 0.26489 Eigenvalues --- 0.26653 0.26936 0.27620 0.29479 0.31024 Eigenvalues --- 0.31975 0.32872 0.33934 0.35036 0.41005 Eigenvalues --- 0.48353 0.49398 0.58239 Eigenvectors required to have negative eigenvalues: R8 R6 R4 R15 R14 1 0.59120 0.57481 -0.16513 0.16200 -0.14703 R19 D11 D7 D16 D2 1 -0.14577 -0.14067 0.13929 -0.11445 0.11362 Angle between quadratic step and forces= 91.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037531 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66883 0.00001 0.00000 0.00018 0.00018 2.66901 R2 2.74465 0.00001 0.00000 -0.00007 -0.00007 2.74458 R3 2.02856 0.00001 0.00000 -0.00008 -0.00008 2.02848 R4 2.64725 0.00007 0.00000 -0.00001 -0.00001 2.64724 R5 2.66920 0.00001 0.00000 -0.00019 -0.00019 2.66901 R6 4.04983 -0.00006 0.00000 0.00267 0.00267 4.05250 R7 2.02839 0.00001 0.00000 0.00009 0.00009 2.02848 R8 4.05403 -0.00006 0.00000 -0.00155 -0.00155 4.05248 R9 2.74449 0.00001 0.00000 0.00010 0.00010 2.74458 R10 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R11 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R12 4.29217 0.00000 0.00000 -0.00024 -0.00024 4.29193 R13 2.05103 0.00000 0.00000 -0.00002 -0.00002 2.05101 R14 2.62791 0.00006 0.00000 0.00006 0.00006 2.62797 R15 2.65755 -0.00005 0.00000 0.00003 0.00003 2.65757 R16 2.05895 0.00001 0.00000 0.00006 0.00006 2.05901 R17 2.84854 0.00001 0.00000 0.00010 0.00010 2.84864 R18 2.05098 0.00000 0.00000 0.00003 0.00003 2.05101 R19 2.62814 0.00006 0.00000 -0.00017 -0.00017 2.62797 R20 2.05904 0.00000 0.00000 -0.00003 -0.00003 2.05901 R21 2.84872 0.00001 0.00000 -0.00008 -0.00008 2.84863 R22 2.09496 0.00000 0.00000 -0.00002 -0.00002 2.09494 R23 2.09783 0.00000 0.00000 0.00000 0.00000 2.09784 R24 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R25 2.09492 0.00000 0.00000 0.00002 0.00002 2.09494 R26 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A1 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A2 2.30074 0.00000 0.00000 0.00044 0.00044 2.30118 A3 1.94070 0.00001 0.00000 0.00026 0.00026 1.94096 A4 1.53394 0.00000 0.00000 -0.00105 -0.00105 1.53289 A5 1.90585 -0.00001 0.00000 0.00013 0.00013 1.90598 A6 1.88124 0.00000 0.00000 -0.00035 -0.00035 1.88089 A7 1.79125 0.00001 0.00000 0.00001 0.00001 1.79125 A8 1.90610 -0.00001 0.00000 -0.00012 -0.00012 1.90598 A9 1.94111 0.00001 0.00000 -0.00015 -0.00015 1.94096 A10 1.79104 0.00001 0.00000 0.00021 0.00021 1.79125 A11 2.30141 0.00000 0.00000 -0.00024 -0.00024 2.30117 A12 1.88057 0.00000 0.00000 0.00032 0.00032 1.88089 A13 1.53252 0.00000 0.00000 0.00038 0.00038 1.53290 A14 1.87454 0.00000 0.00000 -0.00002 -0.00002 1.87452 A15 1.86180 0.00001 0.00000 -0.00001 -0.00001 1.86179 A16 1.89783 0.00000 0.00000 0.00004 0.00004 1.89787 A17 1.88852 0.00000 0.00000 0.00002 0.00002 1.88855 A18 1.89790 0.00000 0.00000 -0.00003 -0.00003 1.89787 A19 1.88858 0.00000 0.00000 -0.00003 -0.00003 1.88855 A20 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A21 1.81235 -0.00001 0.00000 -0.00022 -0.00022 1.81213 A22 2.11452 0.00000 0.00000 0.00003 0.00003 2.11454 A23 2.09697 0.00000 0.00000 0.00002 0.00002 2.09698 A24 2.05853 0.00000 0.00000 -0.00004 -0.00004 2.05849 A25 1.66867 0.00000 0.00000 0.00034 0.00034 1.66902 A26 1.71077 0.00000 0.00000 0.00013 0.00013 1.71090 A27 1.69680 0.00000 0.00000 0.00031 0.00031 1.69711 A28 2.10644 0.00000 0.00000 -0.00008 -0.00008 2.10636 A29 2.09780 0.00000 0.00000 -0.00015 -0.00015 2.09765 A30 2.00377 0.00000 0.00000 -0.00009 -0.00009 2.00368 A31 2.09706 0.00000 0.00000 -0.00008 -0.00008 2.09698 A32 2.05836 0.00000 0.00000 0.00014 0.00014 2.05849 A33 2.11457 0.00000 0.00000 -0.00002 -0.00002 2.11454 A34 1.66948 0.00000 0.00000 -0.00047 -0.00047 1.66902 A35 1.71071 0.00000 0.00000 0.00019 0.00019 1.71090 A36 1.69782 0.00000 0.00000 -0.00071 -0.00071 1.69711 A37 2.10631 0.00000 0.00000 0.00005 0.00005 2.10636 A38 2.09735 0.00000 0.00000 0.00030 0.00030 2.09765 A39 2.00362 0.00000 0.00000 0.00006 0.00006 2.00368 A40 1.91816 0.00000 0.00000 0.00004 0.00004 1.91820 A41 1.88383 0.00000 0.00000 -0.00008 -0.00008 1.88375 A42 1.96883 0.00000 0.00000 0.00004 0.00004 1.96886 A43 1.84592 0.00000 0.00000 0.00002 0.00002 1.84595 A44 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93016 A45 1.91230 0.00000 0.00000 -0.00002 -0.00002 1.91228 A46 1.96882 0.00000 0.00000 0.00004 0.00004 1.96886 A47 1.91829 0.00000 0.00000 -0.00009 -0.00009 1.91820 A48 1.88367 0.00000 0.00000 0.00008 0.00008 1.88375 A49 1.93017 0.00000 0.00000 -0.00001 -0.00001 1.93016 A50 1.91227 0.00000 0.00000 0.00001 0.00001 1.91228 A51 1.84597 0.00000 0.00000 -0.00003 -0.00003 1.84595 A52 2.14611 0.00000 0.00000 0.00049 0.00049 2.14660 D1 0.03584 0.00000 0.00000 0.00033 0.00033 0.03617 D2 2.71140 -0.00001 0.00000 -0.00055 -0.00055 2.71085 D3 -1.95612 0.00000 0.00000 -0.00009 -0.00009 -1.95621 D4 -0.05709 0.00000 0.00000 -0.00013 -0.00013 -0.05722 D5 1.98695 0.00000 0.00000 -0.00015 -0.00015 1.98680 D6 -2.08556 0.00000 0.00000 -0.00010 -0.00010 -2.08566 D7 2.54185 -0.00001 0.00000 0.00133 0.00133 2.54318 D8 -0.00240 0.00000 0.00000 0.00241 0.00241 0.00001 D9 -1.80821 0.00000 0.00000 0.00168 0.00168 -1.80653 D10 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D11 -2.54385 0.00001 0.00000 0.00068 0.00068 -2.54317 D12 1.93353 0.00001 0.00000 -0.00006 -0.00006 1.93347 D13 -1.93317 -0.00001 0.00000 -0.00030 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Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 10:39:13 2017.