Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5004. 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 15-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\exo_TS_optminPM6. chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 C -0.2208 -0.48884 0.21221 C -0.3167 -1.00723 -1.24971 C -0.31669 1.5842 -1.24968 C -0.2208 1.06577 0.21222 H -1.06764 -0.87992 0.78483 H 0.68828 -0.88838 0.67337 H -1.06763 1.45686 0.78485 H 0.68829 1.46531 0.67339 C -1.5379 -0.38127 -1.89086 H -2.34315 -0.98725 -2.29787 C -1.53789 0.95825 -1.89085 H -2.34314 1.56425 -2.29785 H -0.34084 2.67777 -1.27224 H -0.34085 -2.1008 -1.27228 C 1.48414 -0.29212 -2.29163 H 1.29169 -0.74315 -3.26998 C 1.55842 1.25863 -2.37247 H 1.40498 1.62203 -3.39327 C 3.52577 0.43177 -1.47773 H 4.54578 0.36218 -1.87535 H 3.5654 0.48725 -0.3771 O 2.79165 -0.70232 -1.88961 O 2.90107 1.58181 -2.00869 Add virtual bond connecting atoms C15 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.18D+00. The following ModRedundant input section has been read: B 3 17 F B 2 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 estimate D2E/DX2 ! ! R2 R(1,4) 1.5546 estimate D2E/DX2 ! ! R3 R(1,5) 1.0945 estimate D2E/DX2 ! ! R4 R(1,6) 1.0949 estimate D2E/DX2 ! ! R5 R(2,9) 1.5147 estimate D2E/DX2 ! ! R6 R(2,14) 1.0941 estimate D2E/DX2 ! ! R7 R(2,15) 2.2 Frozen ! ! R8 R(3,4) 1.5541 estimate D2E/DX2 ! ! R9 R(3,11) 1.5147 estimate D2E/DX2 ! ! R10 R(3,13) 1.0941 estimate D2E/DX2 ! ! R11 R(3,17) 2.2097 Frozen ! ! R12 R(4,7) 1.0945 estimate D2E/DX2 ! ! R13 R(4,8) 1.0949 estimate D2E/DX2 ! ! R14 R(9,10) 1.0869 estimate D2E/DX2 ! ! R15 R(9,11) 1.3395 estimate D2E/DX2 ! ! R16 R(11,12) 1.0869 estimate D2E/DX2 ! ! R17 R(15,16) 1.0944 estimate D2E/DX2 ! ! R18 R(15,17) 1.5546 estimate D2E/DX2 ! ! R19 R(15,22) 1.4281 estimate D2E/DX2 ! ! R20 R(17,18) 1.0944 estimate D2E/DX2 ! ! R21 R(17,23) 1.4281 estimate D2E/DX2 ! ! R22 R(19,20) 1.097 estimate D2E/DX2 ! ! R23 R(19,21) 1.1027 estimate D2E/DX2 ! ! R24 R(19,22) 1.4124 estimate D2E/DX2 ! ! R25 R(19,23) 1.4124 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4864 estimate D2E/DX2 ! ! A2 A(2,1,5) 108.9787 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.01 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.9352 estimate D2E/DX2 ! ! A5 A(4,1,6) 111.4026 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.9575 estimate D2E/DX2 ! ! A7 A(1,2,9) 108.0648 estimate D2E/DX2 ! ! A8 A(1,2,14) 110.7442 estimate D2E/DX2 ! ! A9 A(1,2,15) 106.6532 estimate D2E/DX2 ! ! A10 A(9,2,14) 112.7394 estimate D2E/DX2 ! ! A11 A(9,2,15) 108.9749 estimate D2E/DX2 ! ! A12 A(14,2,15) 109.4633 estimate D2E/DX2 ! ! A13 A(4,3,11) 108.0649 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.7443 estimate D2E/DX2 ! ! A15 A(4,3,17) 112.1156 estimate D2E/DX2 ! ! A16 A(11,3,13) 112.7393 estimate D2E/DX2 ! ! A17 A(11,3,17) 114.0916 estimate D2E/DX2 ! ! A18 A(13,3,17) 98.9471 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.4864 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.9353 estimate D2E/DX2 ! ! A21 A(1,4,8) 111.4025 estimate D2E/DX2 ! ! A22 A(3,4,7) 108.9787 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.01 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.9573 estimate D2E/DX2 ! ! A25 A(2,9,10) 121.6975 estimate D2E/DX2 ! ! A26 A(2,9,11) 114.4098 estimate D2E/DX2 ! ! A27 A(10,9,11) 123.8866 estimate D2E/DX2 ! ! A28 A(3,11,9) 114.4097 estimate D2E/DX2 ! ! A29 A(3,11,12) 121.6976 estimate D2E/DX2 ! ! A30 A(9,11,12) 123.8866 estimate D2E/DX2 ! ! A31 A(2,15,16) 98.3652 estimate D2E/DX2 ! ! A32 A(2,15,17) 112.8288 estimate D2E/DX2 ! ! A33 A(2,15,22) 121.5171 estimate D2E/DX2 ! ! A34 A(16,15,17) 111.9026 estimate D2E/DX2 ! ! A35 A(16,15,22) 107.1145 estimate D2E/DX2 ! ! A36 A(17,15,22) 104.9165 estimate D2E/DX2 ! ! A37 A(3,17,15) 94.5885 estimate D2E/DX2 ! ! A38 A(3,17,18) 107.822 estimate D2E/DX2 ! ! A39 A(3,17,23) 129.4229 estimate D2E/DX2 ! ! A40 A(15,17,18) 111.9026 estimate D2E/DX2 ! ! A41 A(15,17,23) 104.9164 estimate D2E/DX2 ! ! A42 A(18,17,23) 107.1143 estimate D2E/DX2 ! ! A43 A(20,19,21) 109.3622 estimate D2E/DX2 ! ! A44 A(20,19,22) 109.0668 estimate D2E/DX2 ! ! A45 A(20,19,23) 109.0667 estimate D2E/DX2 ! ! A46 A(21,19,22) 110.4964 estimate D2E/DX2 ! ! A47 A(21,19,23) 110.4966 estimate D2E/DX2 ! ! A48 A(22,19,23) 108.3189 estimate D2E/DX2 ! ! A49 A(15,22,19) 109.1073 estimate D2E/DX2 ! ! A50 A(17,23,19) 109.1073 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -54.7943 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -178.7329 estimate D2E/DX2 ! ! D3 D(4,1,2,15) 62.2419 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 66.706 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -57.2326 estimate D2E/DX2 ! ! D6 D(5,1,2,15) -176.2578 estimate D2E/DX2 ! ! D7 D(6,1,2,9) -176.8895 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 59.1718 estimate D2E/DX2 ! ! D9 D(6,1,2,15) -59.8534 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 120.3136 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.651 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -120.3135 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0001 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 119.0355 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.651 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -119.0355 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -121.3665 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 57.7681 estimate D2E/DX2 ! ! D21 D(14,2,9,10) 1.3623 estimate D2E/DX2 ! ! D22 D(14,2,9,11) -179.503 estimate D2E/DX2 ! ! D23 D(15,2,9,10) 123.1082 estimate D2E/DX2 ! ! D24 D(15,2,9,11) -57.7571 estimate D2E/DX2 ! ! D25 D(1,2,15,16) 178.6895 estimate D2E/DX2 ! ! D26 D(1,2,15,17) -63.2122 estimate D2E/DX2 ! ! D27 D(1,2,15,22) 62.6438 estimate D2E/DX2 ! ! D28 D(9,2,15,16) -64.8796 estimate D2E/DX2 ! ! D29 D(9,2,15,17) 53.2187 estimate D2E/DX2 ! ! D30 D(9,2,15,22) 179.0747 estimate D2E/DX2 ! ! D31 D(14,2,15,16) 58.8337 estimate D2E/DX2 ! ! D32 D(14,2,15,17) 176.9319 estimate D2E/DX2 ! ! D33 D(14,2,15,22) -57.2121 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 54.7943 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -66.7062 estimate D2E/DX2 ! ! D36 D(11,3,4,8) 176.8895 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 178.7329 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 57.2325 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -59.1718 estimate D2E/DX2 ! ! D40 D(17,3,4,1) -71.7902 estimate D2E/DX2 ! ! D41 D(17,3,4,7) 166.7094 estimate D2E/DX2 ! ! D42 D(17,3,4,8) 50.3051 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -57.7682 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 121.3665 estimate D2E/DX2 ! ! D45 D(13,3,11,9) 179.5028 estimate D2E/DX2 ! ! D46 D(13,3,11,12) -1.3625 estimate D2E/DX2 ! ! D47 D(17,3,11,9) 67.6561 estimate D2E/DX2 ! ! D48 D(17,3,11,12) -113.2092 estimate D2E/DX2 ! ! D49 D(4,3,17,15) 63.7218 estimate D2E/DX2 ! ! D50 D(4,3,17,18) 178.4867 estimate D2E/DX2 ! ! D51 D(4,3,17,23) -49.8734 estimate D2E/DX2 ! ! D52 D(11,3,17,15) -59.5332 estimate D2E/DX2 ! ! D53 D(11,3,17,18) 55.2316 estimate D2E/DX2 ! ! D54 D(11,3,17,23) -173.1284 estimate D2E/DX2 ! ! D55 D(13,3,17,15) -179.4693 estimate D2E/DX2 ! ! D56 D(13,3,17,18) -64.7044 estimate D2E/DX2 ! ! D57 D(13,3,17,23) 66.9355 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 0.0 estimate D2E/DX2 ! ! D59 D(2,9,11,12) -179.1131 estimate D2E/DX2 ! ! D60 D(10,9,11,3) 179.1131 estimate D2E/DX2 ! ! D61 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D62 D(2,15,17,3) 1.4587 estimate D2E/DX2 ! ! D63 D(2,15,17,18) -109.8381 estimate D2E/DX2 ! ! D64 D(2,15,17,23) 134.3553 estimate D2E/DX2 ! ! D65 D(16,15,17,3) 111.2973 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0005 estimate D2E/DX2 ! ! D67 D(16,15,17,23) -115.8061 estimate D2E/DX2 ! ! D68 D(22,15,17,3) -132.8959 estimate D2E/DX2 ! ! D69 D(22,15,17,18) 115.8072 estimate D2E/DX2 ! ! D70 D(22,15,17,23) 0.0006 estimate D2E/DX2 ! ! D71 D(2,15,22,19) -117.9264 estimate D2E/DX2 ! ! D72 D(16,15,22,19) 130.5193 estimate D2E/DX2 ! ! D73 D(17,15,22,19) 11.4446 estimate D2E/DX2 ! ! D74 D(3,17,23,19) 97.5903 estimate D2E/DX2 ! ! D75 D(15,17,23,19) -11.4457 estimate D2E/DX2 ! ! D76 D(18,17,23,19) -130.5204 estimate D2E/DX2 ! ! D77 D(20,19,22,15) -137.7034 estimate D2E/DX2 ! ! D78 D(21,19,22,15) 102.052 estimate D2E/DX2 ! ! D79 D(23,19,22,15) -19.115 estimate D2E/DX2 ! ! D80 D(20,19,23,17) 137.704 estimate D2E/DX2 ! ! D81 D(21,19,23,17) -102.0514 estimate D2E/DX2 ! ! D82 D(22,19,23,17) 19.1155 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220803 -0.488836 0.212205 2 6 0 -0.316699 -1.007231 -1.249706 3 6 0 -0.316693 1.584196 -1.249681 4 6 0 -0.220799 1.065774 0.212219 5 1 0 -1.067640 -0.879925 0.784830 6 1 0 0.688280 -0.888380 0.673366 7 1 0 -1.067633 1.456859 0.784852 8 1 0 0.688287 1.465305 0.673388 9 6 0 -1.537896 -0.381269 -1.890863 10 1 0 -2.343150 -0.987255 -2.297875 11 6 0 -1.537893 0.958253 -1.890850 12 1 0 -2.343144 1.564251 -2.297850 13 1 0 -0.340844 2.677769 -1.272241 14 1 0 -0.340855 -2.100803 -1.272283 15 6 0 1.484136 -0.292117 -2.291629 16 1 0 1.291691 -0.743152 -3.269982 17 6 0 1.558420 1.258633 -2.372467 18 1 0 1.404979 1.622025 -3.393272 19 6 0 3.525768 0.431775 -1.477734 20 1 0 4.545781 0.362185 -1.875348 21 1 0 3.565404 0.487255 -0.377098 22 8 0 2.791651 -0.702323 -1.889611 23 8 0 2.901070 1.581808 -2.008693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554063 0.000000 3 C 2.538458 2.591427 0.000000 4 C 1.554610 2.538458 1.554062 0.000000 5 H 1.094524 2.172431 3.282537 2.197901 0.000000 6 H 1.094868 2.173089 3.289637 2.204042 1.759475 7 H 2.197902 3.282540 2.172430 1.094524 2.336784 8 H 2.204042 3.289639 2.173089 1.094869 2.931860 9 C 2.483787 1.514673 2.401146 2.872565 2.762088 10 H 3.324647 2.281570 3.437673 3.875548 3.337891 11 C 2.872566 2.401147 1.514672 2.483787 3.280137 12 H 3.875548 3.437674 2.281570 3.324646 4.135677 13 H 3.499340 3.685148 1.094072 2.194666 4.173363 14 H 2.194665 1.094072 3.685148 3.499338 2.500095 15 C 3.035573 2.200000 2.801641 3.319628 4.040010 16 H 3.804989 2.595799 3.476358 4.205421 4.693256 17 C 3.591631 3.148143 2.209681 3.143790 4.630135 18 H 4.483120 3.804213 2.749649 3.994013 5.461697 19 C 4.211913 4.109415 4.018033 4.158685 5.285750 20 H 5.272801 5.090229 5.052566 5.251024 6.334814 21 H 3.954162 4.250371 4.127391 3.875218 4.968335 22 O 3.679414 3.188148 3.911455 4.076605 4.698756 23 O 4.355003 4.199193 3.306071 3.865852 5.441926 6 7 8 9 10 6 H 0.000000 7 H 2.931860 0.000000 8 H 2.353685 1.759475 0.000000 9 C 3.433408 3.280139 3.865373 0.000000 10 H 4.245894 4.135679 4.902353 1.086882 0.000000 11 C 3.865372 2.762089 3.433409 1.339522 2.144553 12 H 4.902352 3.337890 4.245894 2.144554 2.551506 13 H 4.190692 2.500095 2.512897 3.342655 4.300413 14 H 2.512894 4.173364 4.190691 2.184570 2.510182 15 C 3.127318 4.362933 3.537406 3.049794 3.889907 16 H 3.991891 5.181519 4.559775 3.168516 3.770497 17 C 3.826736 4.111461 3.174441 3.536721 4.502424 18 H 4.832529 4.857758 4.132304 3.864056 4.696457 19 C 3.797549 5.222014 3.707669 5.145135 6.093478 20 H 4.789589 6.307566 4.753229 6.128955 7.032559 21 H 3.357632 4.873940 3.215262 5.393467 6.385497 22 O 3.320789 5.168065 3.961277 4.341434 5.158880 23 O 4.265174 4.854906 3.479015 4.855098 5.846841 11 12 13 14 15 11 C 0.000000 12 H 1.086882 0.000000 13 H 2.184568 2.510180 0.000000 14 H 3.342656 4.300415 4.778572 0.000000 15 C 3.294952 4.253730 3.631795 2.764237 0.000000 16 H 3.578174 4.413748 4.284722 2.915343 1.094368 17 C 3.147910 3.914227 2.613742 4.012912 1.554632 18 H 3.370216 3.905344 2.943003 4.626660 2.209938 19 C 5.107691 6.033177 4.476316 4.626763 2.314024 20 H 6.112824 7.005766 5.441027 5.505379 3.158333 21 H 5.343868 6.305565 4.567100 4.770562 2.933348 22 O 4.637075 5.627622 4.649590 3.485604 1.428104 23 O 4.484094 5.252209 3.500500 4.961250 2.366295 16 17 18 19 20 16 H 0.000000 17 C 2.209937 0.000000 18 H 2.371096 1.094368 0.000000 19 C 3.095756 2.314023 3.095760 0.000000 20 H 3.708891 3.158334 3.708899 1.096980 0.000000 21 H 3.879749 2.933344 3.879749 1.102746 1.794863 22 O 2.038865 2.366296 3.096199 1.412356 2.051914 23 O 3.096190 1.428104 2.038864 1.412354 2.051911 21 22 23 21 H 0.000000 22 O 2.074003 0.000000 23 O 2.074003 2.289849 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373782 -1.037690 1.201199 2 6 0 -1.205425 -1.253438 -0.328580 3 6 0 -1.034260 1.275232 0.211813 4 6 0 -1.271099 0.479272 1.525382 5 1 0 -2.343042 -1.439463 1.512799 6 1 0 -0.605447 -1.611955 1.729042 7 1 0 -2.188695 0.840730 2.000091 8 1 0 -0.449984 0.684731 2.219858 9 6 0 -2.227265 -0.390780 -1.039845 10 1 0 -2.971546 -0.819039 -1.706141 11 6 0 -2.138789 0.916303 -0.760513 12 1 0 -2.803018 1.670676 -1.174072 13 1 0 -0.981053 2.349197 0.413711 14 1 0 -1.296680 -2.313652 -0.582766 15 6 0 0.812424 -0.546444 -0.846700 16 1 0 0.792896 -0.778860 -1.915925 17 6 0 1.003811 0.974385 -0.587216 18 1 0 1.084787 1.540680 -1.520164 19 6 0 2.689991 -0.211728 0.463801 20 1 0 3.762549 -0.311296 0.256267 21 1 0 2.509312 -0.372554 1.539691 22 8 0 1.981315 -1.161897 -0.304121 23 8 0 2.263221 1.078163 0.078065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9687188 0.8390037 0.7943122 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 367.6676193878 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=911009. 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) = 0.949627845067E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 1.0026 ********************************************************************** 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 -- -1.16021 -1.07123 -1.06067 -0.95457 -0.95101 Alpha occ. eigenvalues -- -0.91491 -0.84915 -0.79146 -0.76358 -0.75867 Alpha occ. eigenvalues -- -0.64866 -0.62990 -0.61953 -0.61651 -0.57783 Alpha occ. eigenvalues -- -0.56136 -0.54367 -0.51500 -0.50189 -0.49533 Alpha occ. eigenvalues -- -0.48664 -0.47925 -0.45777 -0.44617 -0.44324 Alpha occ. eigenvalues -- -0.41896 -0.41083 -0.38834 -0.31740 -0.31220 Alpha virt. eigenvalues -- -0.00743 0.00221 0.05441 0.07316 0.08913 Alpha virt. eigenvalues -- 0.12397 0.13906 0.13980 0.14458 0.15793 Alpha virt. eigenvalues -- 0.15817 0.16914 0.17532 0.18759 0.19024 Alpha virt. eigenvalues -- 0.20085 0.20243 0.20928 0.21111 0.21242 Alpha virt. eigenvalues -- 0.22309 0.22369 0.22453 0.23161 0.23440 Alpha virt. eigenvalues -- 0.23622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269692 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.070527 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.048363 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.270605 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864936 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859905 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861573 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860348 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.171770 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853982 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.188701 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851468 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.886209 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.881554 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.949747 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.865514 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.976074 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851948 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.801166 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.866554 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.888907 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.435112 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425344 Mulliken charges: 1 1 C -0.269692 2 C -0.070527 3 C -0.048363 4 C -0.270605 5 H 0.135064 6 H 0.140095 7 H 0.138427 8 H 0.139652 9 C -0.171770 10 H 0.146018 11 C -0.188701 12 H 0.148532 13 H 0.113791 14 H 0.118446 15 C 0.050253 16 H 0.134486 17 C 0.023926 18 H 0.148052 19 C 0.198834 20 H 0.133446 21 H 0.111093 22 O -0.435112 23 O -0.425344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005467 2 C 0.047919 3 C 0.065428 4 C 0.007474 9 C -0.025752 11 C -0.040169 15 C 0.184739 17 C 0.171978 19 C 0.443372 22 O -0.435112 23 O -0.425344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7063 Y= 0.0145 Z= 0.2602 Tot= 1.7261 N-N= 3.676676193878D+02 E-N=-6.598599848387D+02 KE=-3.699352277992D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011957601 0.008715406 -0.027316615 2 6 0.009165887 0.017917491 -0.002341009 3 6 0.005994754 0.012827310 -0.003432885 4 6 0.015566197 -0.010264175 -0.029944089 5 1 -0.003482377 -0.001123715 0.002091224 6 1 0.003880211 0.000203105 0.002172208 7 1 -0.003651679 0.001439845 0.001336144 8 1 0.003810591 -0.000285378 0.002490706 9 6 0.033256613 -0.013758800 0.001824467 10 1 0.006231311 -0.001960126 0.001225676 11 6 0.035809042 0.012922518 -0.000426340 12 1 0.006675822 0.002178848 0.001261784 13 1 0.008847542 -0.002706714 -0.005859483 14 1 0.013940161 0.004689770 -0.008850482 15 6 -0.035735146 0.018457937 0.003773460 16 1 -0.005683606 -0.008508509 0.009907555 17 6 -0.047751458 -0.055624175 0.021193690 18 1 -0.007759112 0.012059439 0.012744934 19 6 0.020076902 -0.000622428 0.025018538 20 1 0.000855725 -0.000272213 -0.006705043 21 1 -0.004761623 0.000285782 0.002111117 22 8 -0.031991493 -0.018811361 -0.000581854 23 8 -0.035251864 0.022240142 -0.001693702 ------------------------------------------------------------------- Cartesian Forces: Max 0.055624175 RMS 0.016335295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081282271 RMS 0.012375321 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00593 0.01162 0.01570 0.01666 Eigenvalues --- 0.01899 0.01965 0.02680 0.03259 0.03490 Eigenvalues --- 0.04323 0.04636 0.04722 0.04752 0.04975 Eigenvalues --- 0.05087 0.05141 0.05415 0.05770 0.06621 Eigenvalues --- 0.07031 0.07497 0.07666 0.07707 0.07761 Eigenvalues --- 0.07766 0.09226 0.09932 0.10044 0.10409 Eigenvalues --- 0.11909 0.12264 0.12897 0.15994 0.15998 Eigenvalues --- 0.17416 0.19294 0.20841 0.24379 0.24841 Eigenvalues --- 0.25550 0.27300 0.28061 0.30238 0.33380 Eigenvalues --- 0.34018 0.34256 0.34256 0.34295 0.34295 Eigenvalues --- 0.34313 0.34313 0.34346 0.34346 0.35176 Eigenvalues --- 0.35176 0.38012 0.38973 0.41628 0.42876 Eigenvalues --- 0.518021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.21452053D-02 EMin= 3.68882858D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.06505902 RMS(Int)= 0.00196280 Iteration 2 RMS(Cart)= 0.00229041 RMS(Int)= 0.00114018 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00114018 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114018 Iteration 1 RMS(Cart)= 0.00006975 RMS(Int)= 0.00001811 Iteration 2 RMS(Cart)= 0.00001140 RMS(Int)= 0.00001972 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00002060 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00002086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93675 -0.01938 0.00000 -0.05142 -0.05171 2.88504 R2 2.93779 -0.00538 0.00000 -0.01738 -0.01689 2.92090 R3 2.06835 0.00419 0.00000 0.00866 0.00866 2.07701 R4 2.06900 0.00406 0.00000 0.00841 0.00841 2.07741 R5 2.86232 -0.03342 0.00000 -0.07323 -0.07335 2.78897 R6 2.06750 -0.00481 0.00000 -0.00994 -0.00994 2.05756 R7 4.15740 -0.08128 0.00000 0.00000 0.00000 4.15740 R8 2.93675 -0.02309 0.00000 -0.05783 -0.05720 2.87956 R9 2.86232 -0.03643 0.00000 -0.07785 -0.07716 2.78516 R10 2.06750 -0.00278 0.00000 -0.00574 -0.00574 2.06176 R11 4.17569 -0.08043 0.00000 0.00000 0.00000 4.17569 R12 2.06835 0.00404 0.00000 0.00835 0.00835 2.07670 R13 2.06900 0.00411 0.00000 0.00851 0.00851 2.07751 R14 2.05391 -0.00398 0.00000 -0.00806 -0.00806 2.04585 R15 2.53133 0.01286 0.00000 0.02169 0.02235 2.55367 R16 2.05391 -0.00420 0.00000 -0.00850 -0.00850 2.04541 R17 2.06806 -0.00435 0.00000 -0.00899 -0.00899 2.05906 R18 2.93783 -0.02389 0.00000 -0.07919 -0.07999 2.85784 R19 2.69873 -0.01807 0.00000 -0.03264 -0.03211 2.66661 R20 2.06806 -0.00680 0.00000 -0.01405 -0.01405 2.05401 R21 2.69873 -0.01927 0.00000 -0.03784 -0.03816 2.66057 R22 2.07299 0.00324 0.00000 0.00675 0.00675 2.07975 R23 2.08389 0.00195 0.00000 0.00413 0.00413 2.08802 R24 2.66897 0.01459 0.00000 0.03209 0.03197 2.70093 R25 2.66896 0.01656 0.00000 0.03446 0.03399 2.70295 A1 1.91090 0.00198 0.00000 0.02197 0.02114 1.93204 A2 1.90204 0.00011 0.00000 -0.00483 -0.00462 1.89741 A3 1.90258 -0.00041 0.00000 -0.00094 -0.00053 1.90205 A4 1.93618 -0.00147 0.00000 -0.01046 -0.01069 1.92550 A5 1.94434 -0.00088 0.00000 -0.00836 -0.00774 1.93660 A6 1.86676 0.00066 0.00000 0.00212 0.00192 1.86868 A7 1.88609 0.01042 0.00000 0.04570 0.04168 1.92777 A8 1.93285 0.00486 0.00000 0.03761 0.03534 1.96819 A9 1.86145 -0.00766 0.00000 -0.03137 -0.02982 1.83163 A10 1.96767 0.00399 0.00000 0.04398 0.04079 2.00847 A11 1.90197 -0.00985 0.00000 -0.05966 -0.05843 1.84354 A12 1.91050 -0.00253 0.00000 -0.04102 -0.04065 1.86985 A13 1.88609 0.01432 0.00000 0.05446 0.04894 1.93503 A14 1.93285 0.00347 0.00000 0.03753 0.03527 1.96813 A15 1.95679 -0.01104 0.00000 -0.05468 -0.05374 1.90304 A16 1.96767 0.00252 0.00000 0.04157 0.03887 2.00654 A17 1.99127 -0.01427 0.00000 -0.08085 -0.07981 1.91146 A18 1.72695 0.00373 0.00000 -0.00180 -0.00058 1.72637 A19 1.91090 0.00063 0.00000 0.02152 0.02165 1.93255 A20 1.93619 0.00011 0.00000 -0.00689 -0.00740 1.92879 A21 1.94434 -0.00147 0.00000 -0.01030 -0.00996 1.93438 A22 1.90204 -0.00173 0.00000 -0.01162 -0.01145 1.89059 A23 1.90258 0.00198 0.00000 0.00422 0.00405 1.90663 A24 1.86676 0.00049 0.00000 0.00252 0.00249 1.86925 A25 2.12402 -0.00581 0.00000 -0.03042 -0.03008 2.09394 A26 1.99683 0.00139 0.00000 0.02131 0.02062 2.01745 A27 2.16223 0.00441 0.00000 0.00908 0.00942 2.17165 A28 1.99683 0.00002 0.00000 0.01987 0.01994 2.01676 A29 2.12402 -0.00559 0.00000 -0.03141 -0.03144 2.09258 A30 2.16223 0.00556 0.00000 0.01148 0.01143 2.17366 A31 1.71680 -0.00031 0.00000 -0.01286 -0.01189 1.70491 A32 1.96923 0.00096 0.00000 -0.01123 -0.01302 1.95622 A33 2.12087 -0.02092 0.00000 -0.07496 -0.07435 2.04652 A34 1.95307 0.00385 0.00000 0.05215 0.05152 2.00458 A35 1.86950 0.00299 0.00000 0.02801 0.02516 1.89466 A36 1.83114 0.01360 0.00000 0.02936 0.02802 1.85916 A37 1.65088 0.01114 0.00000 0.04610 0.04717 1.69805 A38 1.88185 -0.00295 0.00000 -0.03229 -0.03502 1.84683 A39 2.25886 -0.01944 0.00000 -0.08882 -0.09049 2.16836 A40 1.95307 0.00286 0.00000 0.04762 0.04747 2.00054 A41 1.83114 0.00377 0.00000 0.01905 0.02096 1.85209 A42 1.86950 0.00752 0.00000 0.03267 0.02792 1.89741 A43 1.90873 0.00521 0.00000 0.02999 0.02997 1.93870 A44 1.90358 0.00056 0.00000 -0.00522 -0.00494 1.89864 A45 1.90357 0.00127 0.00000 -0.00510 -0.00495 1.89862 A46 1.92853 0.00114 0.00000 -0.00180 -0.00221 1.92631 A47 1.92853 0.00033 0.00000 -0.00243 -0.00272 1.92581 A48 1.89052 -0.00862 0.00000 -0.01602 -0.01626 1.87426 A49 1.90428 -0.00771 0.00000 -0.02031 -0.01938 1.88490 A50 1.90428 -0.00125 0.00000 -0.01258 -0.01359 1.89069 D1 -0.95634 0.00936 0.00000 0.06841 0.06982 -0.88652 D2 -3.11948 -0.00582 0.00000 -0.04185 -0.04163 3.12208 D3 1.08633 -0.00086 0.00000 0.00555 0.00632 1.09264 D4 1.16424 0.00885 0.00000 0.06617 0.06686 1.23110 D5 -0.99890 -0.00633 0.00000 -0.04409 -0.04458 -1.04348 D6 -3.07628 -0.00137 0.00000 0.00331 0.00336 -3.07292 D7 -3.08730 0.00947 0.00000 0.06550 0.06630 -3.02101 D8 1.03274 -0.00571 0.00000 -0.04476 -0.04515 0.98759 D9 -1.04464 -0.00075 0.00000 0.00264 0.00280 -1.04184 D10 0.00000 0.00188 0.00000 0.00672 0.00639 0.00639 D11 2.09987 0.00021 0.00000 0.00189 0.00143 2.10129 D12 -2.10576 -0.00006 0.00000 -0.00624 -0.00667 -2.11242 D13 -2.09987 0.00139 0.00000 0.00507 0.00530 -2.09457 D14 0.00000 -0.00028 0.00000 0.00024 0.00033 0.00034 D15 2.07756 -0.00055 0.00000 -0.00789 -0.00776 2.06980 D16 2.10576 0.00211 0.00000 0.01479 0.01480 2.12056 D17 -2.07756 0.00044 0.00000 0.00996 0.00984 -2.06772 D18 0.00000 0.00017 0.00000 0.00183 0.00175 0.00174 D19 -2.11825 -0.01044 0.00000 -0.07230 -0.07316 -2.19141 D20 1.00824 -0.01081 0.00000 -0.07428 -0.07548 0.93277 D21 0.02378 0.00572 0.00000 0.03663 0.03788 0.06166 D22 -3.13292 0.00534 0.00000 0.03465 0.03557 -3.09735 D23 2.14864 -0.00181 0.00000 -0.02843 -0.02843 2.12021 D24 -1.00805 -0.00218 0.00000 -0.03041 -0.03074 -1.03879 D25 3.11872 -0.00455 0.00000 -0.03301 -0.03229 3.08643 D26 -1.10326 0.00010 0.00000 0.01560 0.01532 -1.08794 D27 1.09334 0.00161 0.00000 -0.02391 -0.02303 1.07031 D28 -1.13236 -0.00140 0.00000 -0.02629 -0.02659 -1.15896 D29 0.92884 0.00325 0.00000 0.02232 0.02102 0.94986 D30 3.12544 0.00476 0.00000 -0.01719 -0.01732 3.10812 D31 1.02684 -0.00452 0.00000 -0.03727 -0.03650 0.99035 D32 3.08804 0.00012 0.00000 0.01134 0.01112 3.09916 D33 -0.99854 0.00163 0.00000 -0.02817 -0.02723 -1.02577 D34 0.95634 -0.01048 0.00000 -0.07744 -0.07932 0.87702 D35 -1.16424 -0.00993 0.00000 -0.07505 -0.07634 -1.24058 D36 3.08730 -0.01065 0.00000 -0.07395 -0.07519 3.01212 D37 3.11948 0.00459 0.00000 0.03568 0.03576 -3.12795 D38 0.99890 0.00515 0.00000 0.03807 0.03874 1.03764 D39 -1.03274 0.00443 0.00000 0.03917 0.03989 -0.99285 D40 -1.25298 0.00504 0.00000 0.02488 0.02425 -1.22872 D41 2.90963 0.00560 0.00000 0.02727 0.02723 2.93686 D42 0.87799 0.00488 0.00000 0.02837 0.02838 0.90637 D43 -1.00825 0.01185 0.00000 0.08370 0.08515 -0.92310 D44 2.11824 0.01054 0.00000 0.07958 0.08107 2.19931 D45 3.13291 -0.00434 0.00000 -0.02975 -0.03075 3.10216 D46 -0.02378 -0.00565 0.00000 -0.03387 -0.03483 -0.05861 D47 1.18082 -0.00170 0.00000 -0.00348 -0.00317 1.17765 D48 -1.97587 -0.00300 0.00000 -0.00760 -0.00725 -1.98312 D49 1.11216 -0.00117 0.00000 -0.01730 -0.01608 1.09608 D50 3.11518 0.00557 0.00000 0.04437 0.04416 -3.12385 D51 -0.87046 -0.00802 0.00000 -0.04669 -0.04390 -0.91435 D52 -1.03905 -0.00044 0.00000 0.01629 0.01499 -1.02406 D53 0.96397 0.00629 0.00000 0.07796 0.07523 1.03920 D54 -3.02166 -0.00730 0.00000 -0.01310 -0.01283 -3.03449 D55 -3.13233 0.00059 0.00000 0.00383 0.00357 -3.12876 D56 -1.12931 0.00732 0.00000 0.06550 0.06381 -1.06550 D57 1.16824 -0.00627 0.00000 -0.02556 -0.02425 1.14400 D58 0.00000 -0.00192 0.00000 -0.00693 -0.00638 -0.00638 D59 -3.12611 -0.00048 0.00000 -0.00229 -0.00168 -3.12779 D60 3.12611 -0.00240 0.00000 -0.00934 -0.00919 3.11692 D61 0.00000 -0.00096 0.00000 -0.00470 -0.00448 -0.00448 D62 0.02546 0.00016 0.00000 -0.00780 -0.00782 0.01764 D63 -1.91704 -0.00243 0.00000 -0.00503 -0.00534 -1.92238 D64 2.34494 -0.01490 0.00000 -0.07802 -0.07830 2.26664 D65 1.94250 0.00262 0.00000 0.00078 0.00026 1.94276 D66 0.00001 0.00003 0.00000 0.00355 0.00274 0.00275 D67 -2.02120 -0.01244 0.00000 -0.06944 -0.07022 -2.09142 D68 -2.31947 0.01587 0.00000 0.07642 0.07717 -2.24230 D69 2.02122 0.01328 0.00000 0.07919 0.07965 2.10087 D70 0.00001 0.00081 0.00000 0.00619 0.00669 0.00670 D71 -2.05820 0.00281 0.00000 0.04679 0.04733 -2.01088 D72 2.27799 0.01287 0.00000 0.08467 0.08551 2.36350 D73 0.19975 0.00022 0.00000 -0.00331 -0.00388 0.19587 D74 1.70327 0.00650 0.00000 0.02593 0.02504 1.72831 D75 -0.19977 -0.00186 0.00000 -0.00730 -0.00719 -0.20695 D76 -2.27801 -0.01061 0.00000 -0.08713 -0.08903 -2.36704 D77 -2.40338 0.00521 0.00000 0.02398 0.02402 -2.37936 D78 1.78114 -0.00228 0.00000 -0.00859 -0.00851 1.77264 D79 -0.33362 0.00210 0.00000 0.00571 0.00630 -0.32732 D80 2.40339 -0.00365 0.00000 -0.01795 -0.01819 2.38520 D81 -1.78113 0.00379 0.00000 0.01430 0.01401 -1.76713 D82 0.33363 -0.00009 0.00000 0.00039 -0.00048 0.33315 Item Value Threshold Converged? Maximum Force 0.035508 0.000450 NO RMS Force 0.008355 0.000300 NO Maximum Displacement 0.329550 0.001800 NO RMS Displacement 0.065642 0.001200 NO Predicted change in Energy=-3.122201D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154930 -0.476651 0.177535 2 6 0 -0.322292 -1.014024 -1.241631 3 6 0 -0.336770 1.610493 -1.232770 4 6 0 -0.158342 1.069017 0.180354 5 1 0 -0.975562 -0.861328 0.799329 6 1 0 0.781160 -0.868586 0.600173 7 1 0 -0.979328 1.451135 0.802966 8 1 0 0.777592 1.461283 0.603167 9 6 0 -1.481116 -0.379971 -1.899860 10 1 0 -2.262922 -0.994372 -2.328057 11 6 0 -1.485776 0.971367 -1.898736 12 1 0 -2.268634 1.582747 -2.328736 13 1 0 -0.330385 2.700837 -1.271032 14 1 0 -0.305090 -2.101833 -1.285074 15 6 0 1.446691 -0.293706 -2.333344 16 1 0 1.239626 -0.782430 -3.284933 17 6 0 1.501975 1.216405 -2.393116 18 1 0 1.325659 1.637326 -3.379608 19 6 0 3.422898 0.423189 -1.405448 20 1 0 4.460066 0.368070 -1.769404 21 1 0 3.391014 0.472370 -0.302073 22 8 0 2.709483 -0.723596 -1.873143 23 8 0 2.796405 1.577055 -1.972876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526700 0.000000 3 C 2.525509 2.624571 0.000000 4 C 1.545674 2.527445 1.523796 0.000000 5 H 1.099109 2.148394 3.263033 2.185683 0.000000 6 H 1.099318 2.151976 3.279525 2.193905 1.767989 7 H 2.187957 3.269416 2.140677 1.098944 2.312469 8 H 2.192338 3.277219 2.152843 1.099370 2.916599 9 C 2.466513 1.475859 2.390916 2.859473 2.787994 10 H 3.315065 2.224130 3.419800 3.870266 3.384604 11 C 2.859862 2.393169 1.473841 2.468650 3.301310 12 H 3.871725 3.422464 2.221263 3.318551 4.174964 13 H 3.496507 3.714986 1.091034 2.190652 4.170332 14 H 2.191572 1.088812 3.712829 3.496184 2.516569 15 C 2.983819 2.199999 2.831602 3.278998 4.000393 16 H 3.745260 2.582306 3.524553 4.170178 4.646985 17 C 3.495715 3.103011 2.209681 3.066126 4.543883 18 H 4.394805 3.783694 2.715382 3.898533 5.385388 19 C 4.014524 4.014831 3.946468 3.969527 5.085025 20 H 5.079598 5.005964 4.984097 5.061875 6.136437 21 H 3.701944 4.108622 4.007230 3.631343 4.696682 22 O 3.531448 3.110436 3.890720 3.956606 4.554188 23 O 4.189553 4.120034 3.219574 3.691210 5.278121 6 7 8 9 10 6 H 0.000000 7 H 2.919169 0.000000 8 H 2.329874 1.768273 0.000000 9 C 3.406876 3.303030 3.841499 0.000000 10 H 4.225729 4.175095 4.885390 1.082618 0.000000 11 C 3.843042 2.790315 3.409160 1.351347 2.156943 12 H 4.887615 3.389275 4.229692 2.157865 2.577125 13 H 4.180637 2.506860 2.505340 3.348281 4.301927 14 H 2.500998 4.175893 4.175338 2.173892 2.479393 15 C 3.062506 4.332030 3.485797 2.960980 3.775207 16 H 3.913012 5.159795 4.512765 3.079421 3.637083 17 C 3.718406 4.053012 3.092315 3.419144 4.366488 18 H 4.734420 4.779284 4.024160 3.759937 4.572691 19 C 3.559492 5.031239 3.479917 4.993882 5.932052 20 H 4.547369 6.113683 4.514956 5.989509 6.882362 21 H 3.069781 4.612915 2.937241 5.197793 6.182470 22 O 3.139545 5.049588 3.825965 4.204748 5.000507 23 O 4.082029 4.687997 3.274906 4.704515 5.686403 11 12 13 14 15 11 C 0.000000 12 H 1.082382 0.000000 13 H 2.172558 2.475009 0.000000 14 H 3.348904 4.303587 4.802757 0.000000 15 C 3.223144 4.162299 3.640576 2.727074 0.000000 16 H 3.524934 4.337771 4.319014 2.850685 1.089609 17 C 3.038275 3.788911 2.611543 3.937505 1.512304 18 H 3.246636 3.745164 2.884377 4.585599 2.199591 19 C 4.963760 5.881375 4.392366 4.504234 2.297895 20 H 5.977769 6.860298 5.351504 5.389036 3.136304 21 H 5.155716 6.113257 4.444519 4.610206 2.914331 22 O 4.524793 5.505309 4.618449 3.366454 1.411111 23 O 4.325439 5.077527 3.395922 4.860716 2.334826 16 17 18 19 20 16 H 0.000000 17 C 2.204429 0.000000 18 H 2.423135 1.086935 0.000000 19 C 3.122924 2.301005 3.125675 0.000000 20 H 3.740549 3.139902 3.745433 1.100554 0.000000 21 H 3.885929 2.914535 3.885103 1.104931 1.818464 22 O 2.038895 2.343512 3.123837 1.429271 2.065681 23 O 3.116444 1.407913 2.036079 1.430341 2.066594 21 22 23 21 H 0.000000 22 O 2.088799 0.000000 23 O 2.089371 2.304452 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264987 -0.996897 1.230718 2 6 0 -1.190097 -1.279691 -0.267691 3 6 0 -1.049200 1.298900 0.200696 4 6 0 -1.176539 0.521645 1.505155 5 1 0 -2.210729 -1.400520 1.618921 6 1 0 -0.451930 -1.536078 1.737396 7 1 0 -2.076981 0.871332 2.029180 8 1 0 -0.316825 0.752962 2.150135 9 6 0 -2.161940 -0.444083 -0.999429 10 1 0 -2.882884 -0.906884 -1.661334 11 6 0 -2.085999 0.883911 -0.761093 12 1 0 -2.734408 1.625881 -1.208972 13 1 0 -0.970508 2.375826 0.356886 14 1 0 -1.229928 -2.343048 -0.498339 15 6 0 0.794597 -0.556911 -0.882975 16 1 0 0.744216 -0.864017 -1.927195 17 6 0 0.950381 0.931465 -0.664956 18 1 0 0.991129 1.520967 -1.577236 19 6 0 2.596508 -0.183603 0.493282 20 1 0 3.678907 -0.273672 0.315747 21 1 0 2.357533 -0.311098 1.564500 22 8 0 1.918312 -1.169352 -0.288489 23 8 0 2.159947 1.099344 0.035748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535808 0.8895523 0.8395073 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 371.1516615117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\exo_TS_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.016140 -0.005432 -0.003750 Ang= 2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.590583512338E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011469099 0.004012956 -0.013689654 2 6 0.018113817 0.014381794 -0.011636979 3 6 0.018652828 0.010575435 -0.014118789 4 6 0.013868546 -0.005412891 -0.015086287 5 1 -0.002213776 -0.001329157 0.002598618 6 1 0.002835794 0.000069900 0.002483568 7 1 -0.002426539 0.001204433 0.002761038 8 1 0.002697609 0.000078435 0.002582183 9 6 0.019745507 -0.006497344 -0.000375804 10 1 0.002435604 -0.000469535 -0.002484217 11 6 0.020961328 0.005587636 -0.001721415 12 1 0.002459454 0.000492438 -0.002320633 13 1 0.007332969 -0.001192308 -0.004568894 14 1 0.011028982 0.002089708 -0.006920844 15 6 -0.038854903 0.007638775 0.005413345 16 1 -0.005654045 -0.007924180 0.008164085 17 6 -0.049271143 -0.038525147 0.018487559 18 1 -0.007704341 0.011374493 0.009517295 19 6 0.014451517 -0.000118759 0.017756639 20 1 -0.001558362 0.000091758 -0.004294208 21 1 -0.004234492 0.000070936 -0.001314850 22 8 -0.016785683 -0.009829335 0.003799269 23 8 -0.017349769 0.013629959 0.004968976 ------------------------------------------------------------------- Cartesian Forces: Max 0.049271143 RMS 0.012689595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071190187 RMS 0.009633268 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.59D-02 DEPred=-3.12D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 5.0454D-01 1.4244D+00 Trust test= 1.15D+00 RLast= 4.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.592 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12700164 RMS(Int)= 0.00880834 Iteration 2 RMS(Cart)= 0.00838036 RMS(Int)= 0.00651158 Iteration 3 RMS(Cart)= 0.00004700 RMS(Int)= 0.00651141 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00651141 Iteration 1 RMS(Cart)= 0.00041539 RMS(Int)= 0.00011549 Iteration 2 RMS(Cart)= 0.00007520 RMS(Int)= 0.00012579 Iteration 3 RMS(Cart)= 0.00001974 RMS(Int)= 0.00013153 Iteration 4 RMS(Cart)= 0.00000520 RMS(Int)= 0.00013322 Iteration 5 RMS(Cart)= 0.00000137 RMS(Int)= 0.00013367 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.00013379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88504 -0.00515 -0.10342 0.00000 -0.10492 2.78013 R2 2.92090 -0.00003 -0.03377 0.00000 -0.03101 2.88989 R3 2.07701 0.00359 0.01733 0.00000 0.01733 2.09434 R4 2.07741 0.00334 0.01682 0.00000 0.01682 2.09423 R5 2.78897 -0.01506 -0.14669 0.00000 -0.14756 2.64141 R6 2.05756 -0.00164 -0.01988 0.00000 -0.01988 2.03768 R7 4.15740 -0.07083 0.00000 0.00000 0.00000 4.15740 R8 2.87956 -0.00649 -0.11439 0.00000 -0.11073 2.76882 R9 2.78516 -0.01606 -0.15432 0.00000 -0.15065 2.63450 R10 2.06176 -0.00099 -0.01148 0.00000 -0.01148 2.05027 R11 4.17569 -0.07119 0.00000 0.00000 0.00000 4.17569 R12 2.07670 0.00380 0.01670 0.00000 0.01670 2.09341 R13 2.07751 0.00332 0.01701 0.00000 0.01701 2.09452 R14 2.04585 -0.00051 -0.01611 0.00000 -0.01611 2.02974 R15 2.55367 0.00819 0.04469 0.00000 0.04771 2.60138 R16 2.04541 -0.00058 -0.01701 0.00000 -0.01701 2.02840 R17 2.05906 -0.00250 -0.01799 0.00000 -0.01799 2.04108 R18 2.85784 -0.01579 -0.15998 0.00000 -0.16254 2.69530 R19 2.66661 -0.00697 -0.06423 0.00000 -0.06088 2.60573 R20 2.05401 -0.00298 -0.02809 0.00000 -0.02809 2.02592 R21 2.66057 -0.00599 -0.07631 0.00000 -0.07756 2.58301 R22 2.07975 -0.00005 0.01351 0.00000 0.01351 2.09325 R23 2.08802 -0.00119 0.00826 0.00000 0.00826 2.09627 R24 2.70093 0.00826 0.06393 0.00000 0.06222 2.76315 R25 2.70295 0.00838 0.06798 0.00000 0.06451 2.76747 A1 1.93204 0.00053 0.04228 0.00000 0.03751 1.96955 A2 1.89741 0.00056 -0.00925 0.00000 -0.00834 1.88907 A3 1.90205 0.00041 -0.00106 0.00000 0.00141 1.90346 A4 1.92550 -0.00057 -0.02138 0.00000 -0.02190 1.90360 A5 1.93660 -0.00077 -0.01548 0.00000 -0.01271 1.92389 A6 1.86868 -0.00015 0.00384 0.00000 0.00272 1.87140 A7 1.92777 0.00883 0.08337 0.00000 0.06059 1.98836 A8 1.96819 0.00196 0.07068 0.00000 0.05824 2.02643 A9 1.83163 -0.00569 -0.05963 0.00000 -0.05166 1.77998 A10 2.00847 0.00249 0.08158 0.00000 0.06311 2.07158 A11 1.84354 -0.00833 -0.11687 0.00000 -0.11025 1.73328 A12 1.86985 -0.00141 -0.08130 0.00000 -0.07842 1.79143 A13 1.93503 0.01109 0.09788 0.00000 0.06527 2.00030 A14 1.96813 0.00117 0.07055 0.00000 0.05853 2.02665 A15 1.90304 -0.00847 -0.10748 0.00000 -0.10140 1.80164 A16 2.00654 0.00156 0.07774 0.00000 0.06290 2.06944 A17 1.91146 -0.01183 -0.15963 0.00000 -0.15288 1.75858 A18 1.72637 0.00372 -0.00116 0.00000 0.00412 1.73049 A19 1.93255 -0.00075 0.04330 0.00000 0.04392 1.97647 A20 1.92879 0.00033 -0.01479 0.00000 -0.01727 1.91152 A21 1.93438 -0.00098 -0.01991 0.00000 -0.01833 1.91605 A22 1.89059 -0.00018 -0.02289 0.00000 -0.02167 1.86892 A23 1.90663 0.00201 0.00810 0.00000 0.00698 1.91361 A24 1.86925 -0.00038 0.00499 0.00000 0.00478 1.87404 A25 2.09394 -0.00117 -0.06017 0.00000 -0.05831 2.03563 A26 2.01745 0.00060 0.04125 0.00000 0.03739 2.05484 A27 2.17165 0.00058 0.01885 0.00000 0.02079 2.19244 A28 2.01676 -0.00040 0.03987 0.00000 0.04043 2.05719 A29 2.09258 -0.00076 -0.06288 0.00000 -0.06310 2.02949 A30 2.17366 0.00116 0.02287 0.00000 0.02249 2.19615 A31 1.70491 -0.00150 -0.02377 0.00000 -0.01765 1.68726 A32 1.95622 0.00123 -0.02603 0.00000 -0.03489 1.92133 A33 2.04652 -0.01443 -0.14870 0.00000 -0.14545 1.90108 A34 2.00458 0.00383 0.10303 0.00000 0.09870 2.10329 A35 1.89466 0.00254 0.05033 0.00000 0.03328 1.92794 A36 1.85916 0.00748 0.05604 0.00000 0.04685 1.90600 A37 1.69805 0.01026 0.09435 0.00000 0.09897 1.79702 A38 1.84683 -0.00466 -0.07003 0.00000 -0.08460 1.76223 A39 2.16836 -0.01566 -0.18099 0.00000 -0.18955 1.97881 A40 2.00054 0.00308 0.09494 0.00000 0.09358 2.09412 A41 1.85209 0.00217 0.04191 0.00000 0.05251 1.90460 A42 1.89741 0.00573 0.05583 0.00000 0.02391 1.92133 A43 1.93870 0.00432 0.05994 0.00000 0.05982 1.99852 A44 1.89864 0.00051 -0.00988 0.00000 -0.00822 1.89042 A45 1.89862 0.00055 -0.00990 0.00000 -0.00913 1.88950 A46 1.92631 -0.00010 -0.00442 0.00000 -0.00655 1.91976 A47 1.92581 -0.00046 -0.00544 0.00000 -0.00666 1.91915 A48 1.87426 -0.00512 -0.03252 0.00000 -0.03484 1.83942 A49 1.88490 -0.00363 -0.03876 0.00000 -0.03236 1.85254 A50 1.89069 -0.00077 -0.02719 0.00000 -0.03154 1.85915 D1 -0.88652 0.00749 0.13964 0.00000 0.14552 -0.74100 D2 3.12208 -0.00525 -0.08326 0.00000 -0.08184 3.04024 D3 1.09264 -0.00115 0.01263 0.00000 0.01585 1.10849 D4 1.23110 0.00748 0.13373 0.00000 0.13628 1.36739 D5 -1.04348 -0.00527 -0.08917 0.00000 -0.09108 -1.13456 D6 -3.07292 -0.00116 0.00672 0.00000 0.00661 -3.06631 D7 -3.02101 0.00783 0.13260 0.00000 0.13570 -2.88531 D8 0.98759 -0.00491 -0.09030 0.00000 -0.09166 0.89593 D9 -1.04184 -0.00080 0.00559 0.00000 0.00603 -1.03581 D10 0.00639 0.00119 0.01278 0.00000 0.01057 0.01696 D11 2.10129 0.00069 0.00285 0.00000 0.00021 2.10150 D12 -2.11242 -0.00019 -0.01333 0.00000 -0.01572 -2.12814 D13 -2.09457 0.00052 0.01059 0.00000 0.01144 -2.08313 D14 0.00034 0.00002 0.00067 0.00000 0.00108 0.00141 D15 2.06980 -0.00086 -0.01552 0.00000 -0.01485 2.05496 D16 2.12056 0.00156 0.02960 0.00000 0.02927 2.14983 D17 -2.06772 0.00105 0.01968 0.00000 0.01891 -2.04881 D18 0.00174 0.00017 0.00349 0.00000 0.00298 0.00473 D19 -2.19141 -0.00897 -0.14633 0.00000 -0.14957 -2.34098 D20 0.93277 -0.00829 -0.15095 0.00000 -0.15562 0.77715 D21 0.06166 0.00393 0.07577 0.00000 0.08156 0.14322 D22 -3.09735 0.00460 0.07114 0.00000 0.07552 -3.02183 D23 2.12021 -0.00206 -0.05686 0.00000 -0.05658 2.06363 D24 -1.03879 -0.00139 -0.06149 0.00000 -0.06262 -1.10142 D25 3.08643 -0.00494 -0.06459 0.00000 -0.06051 3.02592 D26 -1.08794 -0.00087 0.03064 0.00000 0.02884 -1.05911 D27 1.07031 -0.00131 -0.04605 0.00000 -0.04007 1.03025 D28 -1.15896 -0.00119 -0.05318 0.00000 -0.05525 -1.21421 D29 0.94986 0.00288 0.04204 0.00000 0.03409 0.98395 D30 3.10812 0.00243 -0.03465 0.00000 -0.03481 3.07331 D31 0.99035 -0.00361 -0.07299 0.00000 -0.06881 0.92154 D32 3.09916 0.00046 0.02223 0.00000 0.02054 3.11970 D33 -1.02577 0.00002 -0.05445 0.00000 -0.04837 -1.07413 D34 0.87702 -0.00856 -0.15863 0.00000 -0.16622 0.71080 D35 -1.24058 -0.00838 -0.15267 0.00000 -0.15745 -1.39803 D36 3.01212 -0.00892 -0.15037 0.00000 -0.15487 2.85724 D37 -3.12795 0.00435 0.07152 0.00000 0.07120 -3.05675 D38 1.03764 0.00452 0.07748 0.00000 0.07997 1.11761 D39 -0.99285 0.00398 0.07978 0.00000 0.08255 -0.91030 D40 -1.22872 0.00465 0.04851 0.00000 0.04449 -1.18423 D41 2.93686 0.00482 0.05447 0.00000 0.05327 2.99013 D42 0.90637 0.00428 0.05677 0.00000 0.05584 0.96222 D43 -0.92310 0.00911 0.17029 0.00000 0.17571 -0.74739 D44 2.19931 0.00933 0.16213 0.00000 0.16803 2.36734 D45 3.10216 -0.00405 -0.06150 0.00000 -0.06573 3.03644 D46 -0.05861 -0.00383 -0.06966 0.00000 -0.07341 -0.13202 D47 1.17765 -0.00208 -0.00634 0.00000 -0.00393 1.17372 D48 -1.98312 -0.00186 -0.01450 0.00000 -0.01161 -1.99473 D49 1.09608 0.00004 -0.03216 0.00000 -0.02564 1.07044 D50 -3.12385 0.00600 0.08832 0.00000 0.08472 -3.03912 D51 -0.91435 -0.00387 -0.08779 0.00000 -0.07051 -0.98487 D52 -1.02406 -0.00093 0.02997 0.00000 0.02295 -1.00111 D53 1.03920 0.00502 0.15045 0.00000 0.13332 1.17252 D54 -3.03449 -0.00484 -0.02566 0.00000 -0.02192 -3.05641 D55 -3.12876 0.00006 0.00714 0.00000 0.00570 -3.12306 D56 -1.06550 0.00601 0.12762 0.00000 0.11606 -0.94944 D57 1.14400 -0.00385 -0.04849 0.00000 -0.03918 1.10482 D58 -0.00638 -0.00113 -0.01277 0.00000 -0.00966 -0.01605 D59 -3.12779 -0.00134 -0.00335 0.00000 -0.00014 -3.12793 D60 3.11692 -0.00045 -0.01839 0.00000 -0.01717 3.09975 D61 -0.00448 -0.00065 -0.00897 0.00000 -0.00765 -0.01213 D62 0.01764 0.00013 -0.01564 0.00000 -0.01539 0.00225 D63 -1.92238 -0.00106 -0.01068 0.00000 -0.01252 -1.93489 D64 2.26664 -0.01159 -0.15661 0.00000 -0.15751 2.10913 D65 1.94276 0.00135 0.00051 0.00000 -0.00245 1.94031 D66 0.00275 0.00016 0.00548 0.00000 0.00042 0.00316 D67 -2.09142 -0.01037 -0.14045 0.00000 -0.14458 -2.23600 D68 -2.24230 0.01221 0.15434 0.00000 0.15819 -2.08411 D69 2.10087 0.01102 0.15930 0.00000 0.16106 2.26193 D70 0.00670 0.00049 0.01338 0.00000 0.01607 0.02277 D71 -2.01088 0.00249 0.09465 0.00000 0.09747 -1.91340 D72 2.36350 0.01042 0.17102 0.00000 0.17345 2.53696 D73 0.19587 -0.00024 -0.00775 0.00000 -0.01044 0.18543 D74 1.72831 0.00593 0.05008 0.00000 0.04245 1.77076 D75 -0.20695 -0.00069 -0.01438 0.00000 -0.01393 -0.22089 D76 -2.36704 -0.00899 -0.17806 0.00000 -0.18613 -2.55317 D77 -2.37936 0.00362 0.04803 0.00000 0.04820 -2.33116 D78 1.77264 -0.00201 -0.01701 0.00000 -0.01676 1.75588 D79 -0.32732 0.00174 0.01260 0.00000 0.01525 -0.31207 D80 2.38520 -0.00274 -0.03637 0.00000 -0.03784 2.34736 D81 -1.76713 0.00269 0.02801 0.00000 0.02641 -1.74071 D82 0.33315 -0.00083 -0.00096 0.00000 -0.00551 0.32764 Item Value Threshold Converged? Maximum Force 0.019742 0.000450 NO RMS Force 0.005297 0.000300 NO Maximum Displacement 0.682399 0.001800 NO RMS Displacement 0.129935 0.001200 NO Predicted change in Energy=-3.186948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032314 -0.453525 0.100905 2 6 0 -0.322876 -1.021992 -1.224534 3 6 0 -0.360656 1.656452 -1.200691 4 6 0 -0.042361 1.075698 0.106297 5 1 0 -0.797679 -0.823139 0.812160 6 1 0 0.949375 -0.831542 0.449526 7 1 0 -0.809063 1.438346 0.818924 8 1 0 0.938930 1.456042 0.453994 9 6 0 -1.361874 -0.377794 -1.902225 10 1 0 -2.098054 -1.007874 -2.365595 11 6 0 -1.373590 0.998739 -1.897070 12 1 0 -2.112350 1.622567 -2.363142 13 1 0 -0.300525 2.737496 -1.270430 14 1 0 -0.233924 -2.093101 -1.311299 15 6 0 1.380341 -0.299427 -2.414891 16 1 0 1.151143 -0.855242 -3.312183 17 6 0 1.396813 1.126679 -2.430866 18 1 0 1.177755 1.654896 -3.337690 19 6 0 3.207490 0.408730 -1.265743 20 1 0 4.275879 0.388224 -1.557511 21 1 0 3.029904 0.438001 -0.171141 22 8 0 2.549736 -0.760246 -1.847873 23 8 0 2.579323 1.566811 -1.905240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471179 0.000000 3 C 2.500793 2.678816 0.000000 4 C 1.529265 2.500020 1.465198 0.000000 5 H 1.108279 2.100739 3.223497 2.162020 0.000000 6 H 1.108218 2.111249 3.260294 2.176904 1.784313 7 H 2.167502 3.235021 2.080261 1.107783 2.261523 8 H 2.171274 3.248117 2.113546 1.108372 2.887691 9 C 2.405409 1.397774 2.373340 2.808542 2.807941 10 H 3.264691 2.110326 3.387357 3.831108 3.438492 11 C 2.810693 2.374796 1.394118 2.406568 3.315243 12 H 3.835131 3.390034 2.102586 3.268340 4.218101 13 H 3.483549 3.759834 1.084958 2.173384 4.154812 14 H 2.173287 1.078293 3.753324 3.476716 2.537657 15 C 2.889389 2.200000 2.886315 3.204908 3.928346 16 H 3.634710 2.561019 3.612830 4.103533 4.561704 17 C 3.308975 3.004888 2.209681 2.917365 4.374335 18 H 4.211133 3.725997 2.633150 3.699351 5.221519 19 C 3.620434 3.809481 3.780570 3.590107 4.677238 20 H 4.692485 4.821631 4.820081 4.678469 5.729200 21 H 3.200938 3.805568 3.747065 3.149990 4.148222 22 O 3.249430 2.951095 3.837924 3.729402 4.276087 23 O 3.863551 3.948166 3.024550 3.340763 4.949775 6 7 8 9 10 6 H 0.000000 7 H 2.894987 0.000000 8 H 2.287612 1.785768 0.000000 9 C 3.328437 3.317923 3.769406 0.000000 10 H 4.152448 4.217422 4.821228 1.074092 0.000000 11 C 3.775263 2.808660 3.329321 1.376592 2.184230 12 H 4.827827 3.443551 4.156236 2.185657 2.630481 13 H 4.154339 2.512331 2.480325 3.351217 4.296311 14 H 2.468245 4.164103 4.133795 2.136292 2.400883 15 C 2.945125 4.274448 3.392199 2.790827 3.550149 16 H 3.767191 5.115564 4.423930 2.920821 3.387714 17 C 3.511622 3.940072 2.939483 3.186417 4.095689 18 H 4.536247 4.612135 3.804399 3.555574 4.332002 19 C 3.095077 4.640974 3.033269 4.680045 5.600468 20 H 4.072058 5.710239 4.040002 5.699989 6.574885 21 H 2.515068 4.088836 2.408188 4.790604 5.762129 22 O 2.800764 4.819455 3.578438 3.930639 4.683087 23 O 3.735472 4.349567 2.875612 4.394830 5.358991 11 12 13 14 15 11 C 0.000000 12 H 1.073383 0.000000 13 H 2.137153 2.391609 0.000000 14 H 3.346855 4.294303 4.831228 0.000000 15 C 3.088285 3.986932 3.654859 2.653494 0.000000 16 H 3.437159 4.206019 4.379938 2.730245 1.080091 17 C 2.824259 3.544674 2.611953 3.778850 1.426290 18 H 3.002547 3.431556 2.762408 4.488494 2.170709 19 C 4.661864 5.565822 4.210622 4.254945 2.271674 20 H 5.692497 6.556074 5.152180 5.153243 3.097112 21 H 4.762774 5.714091 4.193789 4.284741 2.880846 22 O 4.299876 5.261021 4.548805 3.132598 1.378894 23 O 3.993531 4.714295 3.172855 4.654253 2.275993 16 17 18 19 20 16 H 0.000000 17 C 2.182907 0.000000 18 H 2.510409 1.072068 0.000000 19 C 3.164508 2.269695 3.156853 0.000000 20 H 3.793291 3.097916 3.791025 1.107702 0.000000 21 H 3.881800 2.871867 3.865013 1.109300 1.864659 22 O 2.027139 2.286831 3.151952 1.462198 2.093529 23 O 3.144126 1.366868 2.006008 1.464480 2.094823 21 22 23 21 H 0.000000 22 O 2.116079 0.000000 23 O 2.117625 2.327952 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055932 -0.884904 1.288037 2 6 0 -1.143747 -1.325920 -0.112735 3 6 0 -1.069377 1.339417 0.145155 4 6 0 -1.000741 0.636842 1.429087 5 1 0 -1.945222 -1.266575 1.828198 6 1 0 -0.164080 -1.345871 1.757352 7 1 0 -1.859978 0.983751 2.036170 8 1 0 -0.076399 0.930557 1.965567 9 6 0 -2.025220 -0.570010 -0.890797 10 1 0 -2.699499 -1.116895 -1.523203 11 6 0 -1.978221 0.799921 -0.763972 12 1 0 -2.600476 1.501068 -1.286794 13 1 0 -0.951781 2.417297 0.183623 14 1 0 -1.087778 -2.389746 -0.279641 15 6 0 0.764945 -0.607977 -0.938235 16 1 0 0.666117 -1.074791 -1.907210 17 6 0 0.845396 0.811380 -0.823097 18 1 0 0.804937 1.423393 -1.702377 19 6 0 2.401688 -0.101971 0.553587 20 1 0 3.502030 -0.160054 0.440110 21 1 0 2.044009 -0.151753 1.602460 22 8 0 1.801358 -1.179909 -0.231063 23 8 0 1.940564 1.138529 -0.073490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9417399 1.0072913 0.9415279 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 379.1038771303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\exo_TS_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998969 0.043101 -0.011098 -0.008914 Ang= 5.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.277702248391E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020256314 -0.000464964 0.020866651 2 6 0.013632104 -0.006424676 -0.019903779 3 6 0.017438038 0.019108022 -0.023766427 4 6 0.021536725 -0.000415771 0.023450757 5 1 0.000059220 -0.002032987 0.003113781 6 1 0.001150972 -0.000077649 0.003994019 7 1 -0.000026172 0.001114582 0.005039163 8 1 0.000842729 0.000779447 0.003825071 9 6 -0.010374108 -0.004817282 -0.009970670 10 1 -0.004943388 0.002485814 -0.012254882 11 6 -0.012225400 0.003925132 -0.010415739 12 1 -0.005752785 -0.002660126 -0.012268954 13 1 0.006144243 0.003252257 -0.002786069 14 1 0.007624925 -0.005383782 -0.003856882 15 6 -0.030052447 -0.007939218 -0.007754577 16 1 -0.008546331 -0.008955135 0.005516047 17 6 -0.039153575 -0.008629339 -0.006173625 18 1 -0.011498018 0.012504025 0.002642925 19 6 0.007629615 0.000057151 0.003603034 20 1 -0.006562972 0.000278692 -0.000304691 21 1 -0.001621132 -0.000180666 -0.007147466 22 8 0.013790748 -0.000163067 0.019100456 23 8 0.020650696 0.004639537 0.025451856 ------------------------------------------------------------------- Cartesian Forces: Max 0.039153575 RMS 0.011914058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037052693 RMS 0.008174078 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.00550 0.01172 0.01573 0.01731 Eigenvalues --- 0.01754 0.01923 0.02443 0.02979 0.03232 Eigenvalues --- 0.03433 0.03515 0.04012 0.04344 0.04836 Eigenvalues --- 0.04884 0.05613 0.06073 0.06186 0.06602 Eigenvalues --- 0.07673 0.07828 0.07941 0.08274 0.08351 Eigenvalues --- 0.08907 0.09795 0.10252 0.10623 0.11388 Eigenvalues --- 0.11506 0.12125 0.12281 0.15971 0.16194 Eigenvalues --- 0.16308 0.19523 0.19568 0.23349 0.24909 Eigenvalues --- 0.25683 0.27936 0.28391 0.33098 0.33628 Eigenvalues --- 0.34045 0.34165 0.34256 0.34275 0.34295 Eigenvalues --- 0.34312 0.34330 0.34346 0.34844 0.35175 Eigenvalues --- 0.36052 0.38128 0.38514 0.42803 0.44424 Eigenvalues --- 0.523811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.51581531D-02 EMin= 3.48179730D-03 Quartic linear search produced a step of 0.07292. Iteration 1 RMS(Cart)= 0.08103732 RMS(Int)= 0.00282308 Iteration 2 RMS(Cart)= 0.00309893 RMS(Int)= 0.00179457 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00179457 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00179457 Iteration 1 RMS(Cart)= 0.00006022 RMS(Int)= 0.00002153 Iteration 2 RMS(Cart)= 0.00001429 RMS(Int)= 0.00002350 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00002459 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00002490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78013 0.03389 -0.00765 0.08258 0.07476 2.85489 R2 2.88989 0.01200 -0.00226 0.03268 0.03085 2.92075 R3 2.09434 0.00264 0.00126 0.00889 0.01015 2.10449 R4 2.09423 0.00230 0.00123 0.00799 0.00922 2.10345 R5 2.64141 0.02795 -0.01076 0.05023 0.03898 2.68039 R6 2.03768 0.00629 -0.00145 0.01182 0.01037 2.04805 R7 4.15740 -0.03227 0.00000 0.00000 0.00000 4.15740 R8 2.76882 0.03705 -0.00807 0.09164 0.08407 2.85289 R9 2.63450 0.02994 -0.01099 0.05487 0.04441 2.67891 R10 2.05027 0.00376 -0.00084 0.00710 0.00626 2.05653 R11 4.17569 -0.03362 0.00000 0.00000 0.00000 4.17569 R12 2.09341 0.00362 0.00122 0.01116 0.01237 2.10578 R13 2.09452 0.00221 0.00124 0.00779 0.00903 2.10355 R14 2.02974 0.00722 -0.00117 0.01438 0.01320 2.04294 R15 2.60138 0.01393 0.00348 0.02549 0.02900 2.63038 R16 2.02840 0.00774 -0.00124 0.01543 0.01419 2.04259 R17 2.04108 0.00184 -0.00131 0.00161 0.00029 2.04137 R18 2.69530 0.00819 -0.01185 0.00364 -0.00749 2.68781 R19 2.60573 0.01947 -0.00444 0.02999 0.02624 2.63197 R20 2.02592 0.00627 -0.00205 0.01056 0.00852 2.03443 R21 2.58301 0.02759 -0.00566 0.04533 0.03976 2.62277 R22 2.09325 -0.00625 0.00099 -0.01316 -0.01218 2.08107 R23 2.09627 -0.00680 0.00060 -0.01560 -0.01500 2.08128 R24 2.76315 -0.00057 0.00454 0.00421 0.00793 2.77108 R25 2.76747 -0.00202 0.00470 0.00271 0.00634 2.77381 A1 1.96955 -0.00101 0.00274 0.00285 0.00399 1.97354 A2 1.88907 0.00068 -0.00061 0.00136 0.00112 1.89019 A3 1.90346 0.00201 0.00010 0.01619 0.01690 1.92037 A4 1.90360 0.00088 -0.00160 -0.00439 -0.00572 1.89788 A5 1.92389 -0.00101 -0.00093 -0.00319 -0.00364 1.92025 A6 1.87140 -0.00157 0.00020 -0.01372 -0.01382 1.85758 A7 1.98836 0.00979 0.00442 0.06904 0.06731 2.05567 A8 2.02643 -0.00298 0.00425 0.00452 0.00321 2.02963 A9 1.77998 -0.00446 -0.00377 -0.04484 -0.04647 1.73351 A10 2.07158 -0.00027 0.00460 0.02138 0.01970 2.09128 A11 1.73328 -0.00578 -0.00804 -0.05400 -0.05906 1.67423 A12 1.79143 0.00023 -0.00572 -0.04703 -0.05272 1.73871 A13 2.00030 0.00973 0.00476 0.06693 0.06407 2.06437 A14 2.02665 -0.00305 0.00427 0.00384 0.00323 2.02988 A15 1.80164 -0.00557 -0.00739 -0.05784 -0.06260 1.73904 A16 2.06944 -0.00031 0.00459 0.02054 0.01968 2.08912 A17 1.75858 -0.00730 -0.01115 -0.06628 -0.07406 1.68452 A18 1.73049 0.00251 0.00030 -0.02207 -0.02183 1.70866 A19 1.97647 -0.00323 0.00320 -0.00266 -0.00031 1.97616 A20 1.91152 0.00080 -0.00126 -0.00746 -0.00882 1.90270 A21 1.91605 -0.00016 -0.00134 -0.00075 -0.00162 1.91443 A22 1.86892 0.00220 -0.00158 0.01038 0.00923 1.87815 A23 1.91361 0.00259 0.00051 0.01570 0.01630 1.92991 A24 1.87404 -0.00212 0.00035 -0.01591 -0.01581 1.85822 A25 2.03563 0.00952 -0.00425 0.03032 0.02639 2.06202 A26 2.05484 -0.00199 0.00273 0.00742 0.00843 2.06327 A27 2.19244 -0.00747 0.00152 -0.03666 -0.03481 2.15763 A28 2.05719 -0.00314 0.00295 0.00411 0.00631 2.06350 A29 2.02949 0.01075 -0.00460 0.03466 0.02981 2.05930 A30 2.19615 -0.00754 0.00164 -0.03746 -0.03601 2.16014 A31 1.68726 -0.00600 -0.00129 -0.04749 -0.04655 1.64071 A32 1.92133 0.00245 -0.00254 -0.00940 -0.01343 1.90790 A33 1.90108 -0.00342 -0.01061 -0.05681 -0.06805 1.83302 A34 2.10329 0.00549 0.00720 0.06435 0.06974 2.17302 A35 1.92794 0.00382 0.00243 0.03313 0.02996 1.95790 A36 1.90600 -0.00331 0.00342 -0.00257 -0.00127 1.90473 A37 1.79702 0.00738 0.00722 0.03341 0.04060 1.83762 A38 1.76223 -0.00844 -0.00617 -0.07040 -0.07821 1.68402 A39 1.97881 -0.00623 -0.01382 -0.08032 -0.09493 1.88388 A40 2.09412 0.00527 0.00682 0.06563 0.07207 2.16619 A41 1.90460 -0.00443 0.00383 -0.00492 -0.00036 1.90425 A42 1.92133 0.00541 0.00174 0.03890 0.03122 1.95255 A43 1.99852 0.00245 0.00436 0.02290 0.02728 2.02580 A44 1.89042 -0.00028 -0.00060 0.00285 0.00250 1.89292 A45 1.88950 -0.00098 -0.00067 0.00011 -0.00038 1.88912 A46 1.91976 -0.00268 -0.00048 -0.01510 -0.01564 1.90412 A47 1.91915 -0.00229 -0.00049 -0.01455 -0.01503 1.90412 A48 1.83942 0.00399 -0.00254 0.00263 -0.00076 1.83866 A49 1.85254 0.00349 -0.00236 0.00993 0.00917 1.86171 A50 1.85915 0.00120 -0.00230 0.00574 0.00364 1.86278 D1 -0.74100 0.00448 0.01061 0.08725 0.09912 -0.64189 D2 3.04024 -0.00473 -0.00597 -0.05521 -0.06094 2.97929 D3 1.10849 -0.00108 0.00116 0.02586 0.02662 1.13511 D4 1.36739 0.00541 0.00994 0.08448 0.09523 1.46261 D5 -1.13456 -0.00380 -0.00664 -0.05798 -0.06483 -1.19939 D6 -3.06631 -0.00015 0.00048 0.02308 0.02273 -3.04358 D7 -2.88531 0.00501 0.00990 0.07766 0.08855 -2.79676 D8 0.89593 -0.00420 -0.00668 -0.06480 -0.07151 0.82442 D9 -1.03581 -0.00055 0.00044 0.01627 0.01605 -1.01976 D10 0.01696 0.00007 0.00077 -0.00043 0.00006 0.01702 D11 2.10150 0.00131 0.00002 0.00583 0.00544 2.10694 D12 -2.12814 -0.00089 -0.00115 -0.01836 -0.01971 -2.14786 D13 -2.08313 -0.00075 0.00083 -0.00096 0.00003 -2.08310 D14 0.00141 0.00049 0.00008 0.00530 0.00540 0.00682 D15 2.05496 -0.00171 -0.00108 -0.01889 -0.01975 2.03521 D16 2.14983 0.00122 0.00213 0.02015 0.02213 2.17195 D17 -2.04881 0.00246 0.00138 0.02641 0.02750 -2.02131 D18 0.00473 0.00026 0.00022 0.00222 0.00235 0.00708 D19 -2.34098 -0.00804 -0.01091 -0.13913 -0.15211 -2.49309 D20 0.77715 -0.00544 -0.01135 -0.09215 -0.10489 0.67226 D21 0.14322 0.00051 0.00595 0.00135 0.00823 0.15146 D22 -3.02183 0.00311 0.00551 0.04833 0.05545 -2.96638 D23 2.06363 -0.00304 -0.00413 -0.08177 -0.08543 1.97820 D24 -1.10142 -0.00044 -0.00457 -0.03479 -0.03821 -1.13963 D25 3.02592 -0.00713 -0.00441 -0.06515 -0.06855 2.95737 D26 -1.05911 -0.00309 0.00210 -0.02107 -0.01914 -1.07825 D27 1.03025 -0.00777 -0.00292 -0.06491 -0.06681 0.96343 D28 -1.21421 0.00011 -0.00403 -0.02225 -0.02652 -1.24073 D29 0.98395 0.00416 0.00249 0.02184 0.02288 1.00683 D30 3.07331 -0.00053 -0.00254 -0.02201 -0.02479 3.04852 D31 0.92154 -0.00224 -0.00502 -0.03495 -0.03911 0.88243 D32 3.11970 0.00180 0.00150 0.00913 0.01029 3.12999 D33 -1.07413 -0.00288 -0.00353 -0.03472 -0.03738 -1.11151 D34 0.71080 -0.00486 -0.01212 -0.08737 -0.10093 0.60987 D35 -1.39803 -0.00538 -0.01148 -0.08351 -0.09601 -1.49404 D36 2.85724 -0.00542 -0.01129 -0.07854 -0.09098 2.76627 D37 -3.05675 0.00443 0.00519 0.05437 0.05927 -2.99748 D38 1.11761 0.00391 0.00583 0.05823 0.06419 1.18180 D39 -0.91030 0.00387 0.00602 0.06320 0.06922 -0.84108 D40 -1.18423 0.00291 0.00324 -0.00414 -0.00065 -1.18488 D41 2.99013 0.00239 0.00388 -0.00028 0.00427 2.99440 D42 0.96222 0.00235 0.00407 0.00469 0.00930 0.97152 D43 -0.74739 0.00548 0.01281 0.08999 0.10418 -0.64320 D44 2.36734 0.00822 0.01225 0.13929 0.15393 2.52127 D45 3.03644 -0.00313 -0.00479 -0.04971 -0.05613 2.98030 D46 -0.13202 -0.00039 -0.00535 -0.00041 -0.00638 -0.13841 D47 1.17372 -0.00145 -0.00029 0.01069 0.00947 1.18320 D48 -1.99473 0.00129 -0.00085 0.05999 0.05922 -1.93551 D49 1.07044 0.00219 -0.00187 0.01589 0.01526 1.08570 D50 -3.03912 0.00741 0.00618 0.07212 0.07639 -2.96274 D51 -0.98487 0.00602 -0.00514 0.04056 0.03843 -0.94643 D52 -1.00111 -0.00372 0.00167 -0.01202 -0.01116 -1.01227 D53 1.17252 0.00150 0.00972 0.04421 0.04997 1.22249 D54 -3.05641 0.00011 -0.00160 0.01265 0.01201 -3.04440 D55 -3.12306 -0.00197 0.00042 -0.00647 -0.00600 -3.12906 D56 -0.94944 0.00325 0.00846 0.04976 0.05513 -0.89431 D57 1.10482 0.00187 -0.00286 0.01820 0.01718 1.12200 D58 -0.01605 0.00010 -0.00070 0.00239 0.00205 -0.01400 D59 -3.12793 -0.00325 -0.00001 -0.05345 -0.05198 3.10328 D60 3.09975 0.00322 -0.00125 0.05512 0.05300 -3.13044 D61 -0.01213 -0.00013 -0.00056 -0.00072 -0.00102 -0.01315 D62 0.00225 0.00021 -0.00112 -0.00138 -0.00236 -0.00010 D63 -1.93489 0.00303 -0.00091 0.03201 0.03126 -1.90364 D64 2.10913 -0.00514 -0.01149 -0.07880 -0.09107 2.01805 D65 1.94031 -0.00240 -0.00018 -0.03130 -0.03252 1.90779 D66 0.00316 0.00043 0.00003 0.00209 0.00109 0.00426 D67 -2.23600 -0.00774 -0.01054 -0.10873 -0.12124 -2.35724 D68 -2.08411 0.00495 0.01154 0.07556 0.08818 -1.99593 D69 2.26193 0.00778 0.01174 0.10896 0.12179 2.38373 D70 0.02277 -0.00039 0.00117 -0.00186 -0.00054 0.02223 D71 -1.91340 -0.00055 0.00711 0.03135 0.03822 -1.87519 D72 2.53696 0.00631 0.01265 0.09856 0.11160 2.64855 D73 0.18543 -0.00162 -0.00076 -0.01590 -0.01677 0.16866 D74 1.77076 0.00475 0.00310 0.01053 0.01411 1.78487 D75 -0.22089 0.00203 -0.00102 0.01855 0.01751 -0.20338 D76 -2.55317 -0.00586 -0.01357 -0.09804 -0.11347 -2.66664 D77 -2.33116 0.00048 0.00351 0.02276 0.02634 -2.30481 D78 1.75588 -0.00061 -0.00122 0.00212 0.00088 1.75676 D79 -0.31207 0.00122 0.00111 0.02552 0.02669 -0.28537 D80 2.34736 -0.00075 -0.00276 -0.02312 -0.02605 2.32131 D81 -1.74071 0.00013 0.00193 -0.00400 -0.00215 -1.74287 D82 0.32764 -0.00196 -0.00040 -0.02776 -0.02837 0.29926 Item Value Threshold Converged? Maximum Force 0.037419 0.000450 NO RMS Force 0.007308 0.000300 NO Maximum Displacement 0.321598 0.001800 NO RMS Displacement 0.081350 0.001200 NO Predicted change in Energy=-2.359776D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065135 -0.453543 0.110087 2 6 0 -0.338982 -1.040893 -1.221847 3 6 0 -0.383400 1.691799 -1.195547 4 6 0 0.052321 1.091968 0.119557 5 1 0 -0.645123 -0.821990 0.884681 6 1 0 1.071770 -0.828119 0.402253 7 1 0 -0.657867 1.444394 0.902604 8 1 0 1.056915 1.473571 0.409864 9 6 0 -1.357454 -0.379215 -1.954481 10 1 0 -2.064265 -0.983946 -2.505347 11 6 0 -1.374437 1.012602 -1.947997 12 1 0 -2.087308 1.607308 -2.501588 13 1 0 -0.278535 2.770721 -1.291780 14 1 0 -0.199409 -2.109415 -1.337456 15 6 0 1.333921 -0.316229 -2.453210 16 1 0 1.073509 -0.930096 -3.303083 17 6 0 1.334066 1.106094 -2.456479 18 1 0 1.069826 1.707944 -3.309103 19 6 0 3.107835 0.400492 -1.187795 20 1 0 4.180646 0.394458 -1.436411 21 1 0 2.859721 0.416592 -0.114862 22 8 0 2.481060 -0.771363 -1.807647 23 8 0 2.491480 1.561664 -1.840730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510741 0.000000 3 C 2.551148 2.733180 0.000000 4 C 1.545593 2.549819 1.509685 0.000000 5 H 1.113650 2.139883 3.273375 2.176024 0.000000 6 H 1.113096 2.161757 3.319710 2.192243 1.783395 7 H 2.180133 3.285062 2.130441 1.114331 2.266491 8 H 2.187981 3.306590 2.167827 1.113152 2.896892 9 C 2.508331 1.418399 2.411195 2.907487 2.960457 10 H 3.414112 2.151096 3.420598 3.959731 3.678652 11 C 2.908204 2.411701 1.417619 2.513307 3.452780 12 H 3.962444 3.421600 2.148530 3.422570 4.410012 13 H 3.532594 3.812735 1.088270 2.218006 4.216509 14 H 2.215238 1.083783 3.808310 3.526345 2.606533 15 C 2.863418 2.199999 2.926274 3.200725 3.913301 16 H 3.590773 2.517727 3.665873 4.104391 4.527996 17 C 3.260356 2.988806 2.209681 2.877331 4.335672 18 H 4.168008 3.727933 2.565004 3.629111 5.189358 19 C 3.416416 3.736215 3.722400 3.394624 4.458062 20 H 4.477521 4.746926 4.750960 4.466611 5.491380 21 H 2.935549 3.685292 3.648544 2.896995 3.849300 22 O 3.100873 2.892827 3.827136 3.617304 4.126041 23 O 3.708624 3.894590 2.949259 3.164306 4.790402 6 7 8 9 10 6 H 0.000000 7 H 2.899364 0.000000 8 H 2.301750 1.784410 0.000000 9 C 3.414212 3.460911 3.853845 0.000000 10 H 4.279384 4.414625 4.927434 1.081080 0.000000 11 C 3.859515 2.970831 3.418109 1.391936 2.184652 12 H 4.933900 3.695722 4.287257 2.185929 2.591359 13 H 4.200562 2.591979 2.522225 3.394899 4.331178 14 H 2.506831 4.225827 4.179625 2.171493 2.471505 15 C 2.912803 4.281179 3.387817 2.737918 3.463557 16 H 3.706739 5.130659 4.423106 2.834039 3.238041 17 C 3.461550 3.919909 2.903063 3.114872 3.989901 18 H 4.495084 4.559918 3.726367 3.476050 4.208898 19 C 2.860646 4.431706 2.812524 4.597234 5.513912 20 H 3.813198 5.475816 3.785619 5.615827 6.483944 21 H 2.239081 3.803294 2.154682 4.669269 5.649917 22 O 2.621636 4.701904 3.461976 3.861286 4.603472 23 O 3.571780 4.178279 2.670377 4.312104 5.260861 11 12 13 14 15 11 C 0.000000 12 H 1.080890 0.000000 13 H 2.173155 2.467555 0.000000 14 H 3.391230 4.328209 4.880992 0.000000 15 C 3.058796 3.925192 3.671266 2.609890 0.000000 16 H 3.406284 4.131776 4.423733 2.621985 1.080246 17 C 2.757405 3.458186 2.593837 3.734068 1.422327 18 H 2.882799 3.260322 2.648993 4.480020 2.213498 19 C 4.587303 5.492902 4.134768 4.154503 2.293847 20 H 5.612732 6.472468 5.054883 5.046192 3.105285 21 H 4.652279 5.620263 4.095817 4.151352 2.886687 22 O 4.250539 5.197077 4.519718 3.032553 1.392777 23 O 3.906186 4.626458 3.071832 4.579410 2.289444 16 17 18 19 20 16 H 0.000000 17 C 2.220517 0.000000 18 H 2.638049 1.076575 0.000000 19 C 3.222327 2.292093 3.219140 0.000000 20 H 3.859172 3.106442 3.861272 1.101257 0.000000 21 H 3.894724 2.878577 3.882588 1.101365 1.868641 22 O 2.059788 2.293780 3.223805 1.466393 2.094170 23 O 3.218382 1.387911 2.049053 1.467835 2.092636 21 22 23 21 H 0.000000 22 O 2.102413 0.000000 23 O 2.103666 2.333285 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871589 -0.879176 1.367281 2 6 0 -1.130085 -1.358935 -0.041743 3 6 0 -1.083961 1.365371 0.173438 4 6 0 -0.832635 0.661427 1.485096 5 1 0 -1.683186 -1.267784 2.023413 6 1 0 0.078507 -1.314817 1.750058 7 1 0 -1.620558 0.990879 2.200899 8 1 0 0.141505 0.979816 1.919592 9 6 0 -2.028392 -0.607293 -0.841703 10 1 0 -2.682996 -1.143449 -1.514581 11 6 0 -1.998462 0.780472 -0.738277 12 1 0 -2.617753 1.440449 -1.329236 13 1 0 -0.931331 2.442867 0.167416 14 1 0 -1.014055 -2.422370 -0.215607 15 6 0 0.704285 -0.625780 -1.010023 16 1 0 0.528639 -1.170140 -1.926402 17 6 0 0.753437 0.792317 -0.912043 18 1 0 0.615877 1.460225 -1.745103 19 6 0 2.334082 -0.070878 0.505755 20 1 0 3.428367 -0.105977 0.387110 21 1 0 1.957664 -0.115629 1.539830 22 8 0 1.747901 -1.171204 -0.266244 23 8 0 1.842004 1.156301 -0.131765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8658032 1.0450557 0.9832509 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 379.6721500076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\exo_TS_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 0.008486 -0.021803 -0.005785 Ang= 2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.633445313480E-02 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004877264 0.000260210 -0.003869115 2 6 -0.001806595 0.017204699 -0.010888803 3 6 0.001530489 -0.011982227 -0.013295939 4 6 0.004076582 0.000196154 -0.003461932 5 1 0.001676953 -0.000712709 -0.002029768 6 1 -0.002824920 0.000324318 -0.000838232 7 1 0.002025954 0.000040326 -0.001410680 8 1 -0.003164171 0.000293981 -0.001223360 9 6 0.010561896 -0.008515333 0.012350589 10 1 0.000459920 0.002906474 -0.006717805 11 6 0.010246166 0.009068728 0.013711995 12 1 0.000067891 -0.003020466 -0.006320730 13 1 0.001938375 -0.001896660 0.000193092 14 1 0.002580006 0.000082371 -0.000412472 15 6 -0.014949032 0.003157116 -0.003890230 16 1 -0.003923229 -0.004481221 0.006798245 17 6 -0.018885968 -0.010944501 -0.004102545 18 1 -0.005595152 0.006248377 0.005999610 19 6 -0.001828315 0.000420755 -0.005125526 20 1 -0.003976129 -0.000033132 -0.000544332 21 1 0.000086324 -0.000058213 -0.002677511 22 8 0.007712470 0.003114345 0.012043388 23 8 0.009113224 -0.001673392 0.015712060 ------------------------------------------------------------------- Cartesian Forces: Max 0.018885968 RMS 0.006810879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021631411 RMS 0.003743725 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.14D-02 DEPred=-2.36D-02 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 6.12D-01 DXNew= 8.4853D-01 1.8361D+00 Trust test= 9.08D-01 RLast= 6.12D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.00549 0.01120 0.01554 0.01699 Eigenvalues --- 0.01703 0.01843 0.02419 0.02761 0.03152 Eigenvalues --- 0.03316 0.03423 0.03702 0.03792 0.04730 Eigenvalues --- 0.04837 0.05345 0.06535 0.06642 0.07159 Eigenvalues --- 0.07753 0.07948 0.08198 0.08372 0.08413 Eigenvalues --- 0.09444 0.10119 0.10343 0.11178 0.11391 Eigenvalues --- 0.11550 0.12254 0.12582 0.15616 0.15785 Eigenvalues --- 0.16003 0.19582 0.19786 0.23275 0.24932 Eigenvalues --- 0.25721 0.27735 0.28523 0.33248 0.33597 Eigenvalues --- 0.33953 0.34235 0.34256 0.34274 0.34295 Eigenvalues --- 0.34302 0.34333 0.34342 0.35052 0.35175 Eigenvalues --- 0.36518 0.38144 0.40660 0.42858 0.48609 Eigenvalues --- 0.550881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.53249240D-02 EMin= 3.42358949D-03 Quartic linear search produced a step of 0.39076. Iteration 1 RMS(Cart)= 0.07868665 RMS(Int)= 0.00418415 Iteration 2 RMS(Cart)= 0.00391765 RMS(Int)= 0.00247994 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00247993 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00247993 Iteration 1 RMS(Cart)= 0.00008956 RMS(Int)= 0.00002576 Iteration 2 RMS(Cart)= 0.00001711 RMS(Int)= 0.00002808 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00002940 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00002979 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00002990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85489 -0.00626 0.02921 -0.04482 -0.01572 2.83916 R2 2.92075 -0.00365 0.01206 -0.01740 -0.00484 2.91591 R3 2.10449 -0.00225 0.00397 -0.00481 -0.00085 2.10365 R4 2.10345 -0.00288 0.00360 -0.00706 -0.00345 2.09999 R5 2.68039 -0.01357 0.01523 -0.08284 -0.06793 2.61245 R6 2.04805 0.00030 0.00405 -0.00289 0.00116 2.04921 R7 4.15740 -0.02050 0.00000 0.00000 0.00000 4.15740 R8 2.85289 -0.00627 0.03285 -0.04621 -0.01284 2.84005 R9 2.67891 -0.01378 0.01735 -0.08532 -0.06704 2.61187 R10 2.05653 -0.00171 0.00245 -0.00812 -0.00567 2.05086 R11 4.17569 -0.02163 0.00000 0.00000 0.00000 4.17569 R12 2.10578 -0.00227 0.00484 -0.00510 -0.00026 2.10552 R13 2.10355 -0.00307 0.00353 -0.00765 -0.00412 2.09943 R14 2.04294 0.00150 0.00516 0.00155 0.00671 2.04966 R15 2.63038 0.00011 0.01133 0.00710 0.01906 2.64944 R16 2.04259 0.00153 0.00554 0.00152 0.00706 2.04965 R17 2.04137 -0.00186 0.00011 -0.00974 -0.00962 2.03175 R18 2.68781 -0.00572 -0.00293 -0.04403 -0.04562 2.64219 R19 2.63197 0.00829 0.01025 0.01320 0.02457 2.65654 R20 2.03443 0.00011 0.00333 -0.00500 -0.00167 2.03276 R21 2.62277 0.01092 0.01554 0.01758 0.03363 2.65640 R22 2.08107 -0.00375 -0.00476 -0.00987 -0.01463 2.06645 R23 2.08128 -0.00263 -0.00586 -0.00696 -0.01282 2.06846 R24 2.77108 -0.00594 0.00310 -0.00710 -0.00579 2.76529 R25 2.77381 -0.00687 0.00248 -0.00835 -0.00801 2.76579 A1 1.97354 -0.00067 0.00156 0.00226 0.00208 1.97563 A2 1.89019 -0.00042 0.00044 -0.01114 -0.01024 1.87995 A3 1.92037 -0.00030 0.00660 -0.00305 0.00408 1.92444 A4 1.89788 0.00088 -0.00224 0.00564 0.00372 1.90160 A5 1.92025 0.00088 -0.00142 0.00856 0.00775 1.92800 A6 1.85758 -0.00036 -0.00540 -0.00282 -0.00850 1.84909 A7 2.05567 0.00219 0.02630 0.02914 0.04956 2.10523 A8 2.02963 -0.00165 0.00125 -0.00575 -0.01000 2.01963 A9 1.73351 -0.00071 -0.01816 -0.02362 -0.04019 1.69332 A10 2.09128 0.00089 0.00770 0.01413 0.01617 2.10745 A11 1.67423 -0.00122 -0.02308 -0.02201 -0.04165 1.63257 A12 1.73871 -0.00094 -0.02060 -0.03125 -0.05260 1.68611 A13 2.06437 0.00234 0.02504 0.02671 0.04494 2.10931 A14 2.02988 -0.00182 0.00126 -0.00676 -0.00992 2.01996 A15 1.73904 -0.00108 -0.02446 -0.03278 -0.05481 1.68422 A16 2.08912 0.00079 0.00769 0.01394 0.01680 2.10592 A17 1.68452 -0.00190 -0.02894 -0.03083 -0.05589 1.62863 A18 1.70866 0.00023 -0.00853 -0.00842 -0.01808 1.69058 A19 1.97616 -0.00112 -0.00012 0.00101 -0.00014 1.97603 A20 1.90270 0.00069 -0.00345 0.00378 0.00038 1.90308 A21 1.91443 0.00129 -0.00063 0.01081 0.01070 1.92513 A22 1.87815 0.00017 0.00361 -0.00334 0.00062 1.87876 A23 1.92991 -0.00048 0.00637 -0.00901 -0.00242 1.92750 A24 1.85822 -0.00052 -0.00618 -0.00368 -0.01007 1.84816 A25 2.06202 0.00450 0.01031 0.01998 0.02812 2.09014 A26 2.06327 -0.00020 0.00329 0.00571 0.00710 2.07037 A27 2.15763 -0.00435 -0.01360 -0.02768 -0.04298 2.11465 A28 2.06350 0.00001 0.00247 0.00610 0.00762 2.07113 A29 2.05930 0.00467 0.01165 0.02107 0.02947 2.08877 A30 2.16014 -0.00473 -0.01407 -0.02924 -0.04578 2.11435 A31 1.64071 -0.00314 -0.01819 -0.05188 -0.06548 1.57522 A32 1.90790 -0.00086 -0.00525 -0.02212 -0.02857 1.87933 A33 1.83302 -0.00052 -0.02659 -0.04235 -0.07029 1.76273 A34 2.17302 0.00370 0.02725 0.06617 0.08904 2.26206 A35 1.95790 0.00058 0.01171 0.01135 0.01275 1.97065 A36 1.90473 -0.00090 -0.00050 0.00561 0.00189 1.90662 A37 1.83762 0.00209 0.01587 0.02165 0.03699 1.87462 A38 1.68402 -0.00490 -0.03056 -0.08117 -0.11148 1.57254 A39 1.88388 -0.00222 -0.03710 -0.07086 -0.10825 1.77563 A40 2.16619 0.00386 0.02816 0.07068 0.09662 2.26281 A41 1.90425 -0.00136 -0.00014 0.00702 0.00645 1.91070 A42 1.95255 0.00125 0.01220 0.01628 0.01093 1.96348 A43 2.02580 0.00102 0.01066 0.01597 0.02665 2.05245 A44 1.89292 -0.00037 0.00098 -0.00027 0.00091 1.89383 A45 1.88912 -0.00048 -0.00015 -0.00010 0.00002 1.88914 A46 1.90412 -0.00159 -0.00611 -0.01138 -0.01683 1.88729 A47 1.90412 -0.00139 -0.00587 -0.01046 -0.01573 1.88839 A48 1.83866 0.00306 -0.00030 0.00561 0.00307 1.84173 A49 1.86171 0.00023 0.00358 0.00058 0.00650 1.86821 A50 1.86278 -0.00029 0.00142 -0.00047 0.00177 1.86455 D1 -0.64189 0.00183 0.03873 0.05835 0.09780 -0.54408 D2 2.97929 -0.00139 -0.02381 -0.02384 -0.04700 2.93230 D3 1.13511 0.00061 0.01040 0.02731 0.03728 1.17240 D4 1.46261 0.00222 0.03721 0.05921 0.09674 1.55935 D5 -1.19939 -0.00099 -0.02533 -0.02299 -0.04806 -1.24745 D6 -3.04358 0.00100 0.00888 0.02816 0.03622 -3.00735 D7 -2.79676 0.00139 0.03460 0.04787 0.08304 -2.71372 D8 0.82442 -0.00182 -0.02794 -0.03433 -0.06176 0.76266 D9 -1.01976 0.00017 0.00627 0.01683 0.02252 -0.99724 D10 0.01702 -0.00001 0.00002 -0.00304 -0.00312 0.01389 D11 2.10694 -0.00004 0.00212 -0.00400 -0.00217 2.10477 D12 -2.14786 0.00045 -0.00770 -0.00022 -0.00805 -2.15591 D13 -2.08310 0.00034 0.00001 0.00567 0.00590 -2.07720 D14 0.00682 0.00031 0.00211 0.00470 0.00686 0.01368 D15 2.03521 0.00080 -0.00772 0.00849 0.00098 2.03619 D16 2.17195 -0.00022 0.00865 0.00104 0.00964 2.18160 D17 -2.02131 -0.00025 0.01075 0.00008 0.01060 -2.01071 D18 0.00708 0.00024 0.00092 0.00387 0.00472 0.01180 D19 -2.49309 -0.00388 -0.05944 -0.15354 -0.21565 -2.70874 D20 0.67226 -0.00183 -0.04099 -0.06333 -0.10524 0.56702 D21 0.15146 -0.00124 0.00322 -0.07375 -0.07025 0.08121 D22 -2.96638 0.00080 0.02167 0.01646 0.04016 -2.92621 D23 1.97820 -0.00288 -0.03338 -0.12065 -0.15442 1.82378 D24 -1.13963 -0.00084 -0.01493 -0.03045 -0.04401 -1.18364 D25 2.95737 -0.00358 -0.02679 -0.05272 -0.07844 2.87893 D26 -1.07825 -0.00133 -0.00748 -0.01288 -0.02029 -1.09854 D27 0.96343 -0.00306 -0.02611 -0.03940 -0.06402 0.89942 D28 -1.24073 -0.00176 -0.01036 -0.03299 -0.04377 -1.28450 D29 1.00683 0.00049 0.00894 0.00685 0.01438 1.02121 D30 3.04852 -0.00125 -0.00969 -0.01968 -0.02935 3.01917 D31 0.88243 -0.00137 -0.01528 -0.03117 -0.04597 0.83645 D32 3.12999 0.00088 0.00402 0.00867 0.01218 -3.14102 D33 -1.11151 -0.00085 -0.01461 -0.01786 -0.03155 -1.14306 D34 0.60987 -0.00177 -0.03944 -0.05004 -0.09012 0.51975 D35 -1.49404 -0.00205 -0.03752 -0.05311 -0.09094 -1.58498 D36 2.76627 -0.00127 -0.03555 -0.04198 -0.07801 2.68826 D37 -2.99748 0.00126 0.02316 0.02736 0.04984 -2.94764 D38 1.18180 0.00098 0.02508 0.02429 0.04902 1.23082 D39 -0.84108 0.00176 0.02705 0.03542 0.06195 -0.77913 D40 -1.18488 0.00040 -0.00025 -0.00243 -0.00241 -1.18728 D41 2.99440 0.00012 0.00167 -0.00550 -0.00323 2.99117 D42 0.97152 0.00090 0.00363 0.00563 0.00971 0.98123 D43 -0.64320 0.00151 0.04071 0.04872 0.09030 -0.55290 D44 2.52127 0.00369 0.06015 0.14578 0.20899 2.73026 D45 2.98030 -0.00094 -0.02193 -0.02591 -0.04982 2.93048 D46 -0.13841 0.00124 -0.00249 0.07115 0.06886 -0.06954 D47 1.18320 -0.00025 0.00370 -0.00060 0.00213 1.18533 D48 -1.93551 0.00193 0.02314 0.09645 0.12082 -1.81469 D49 1.08570 0.00101 0.00596 0.00863 0.01562 1.10131 D50 -2.96274 0.00386 0.02985 0.05852 0.08488 -2.87786 D51 -0.94643 0.00257 0.01502 0.02282 0.04131 -0.90512 D52 -1.01227 -0.00067 -0.00436 -0.00347 -0.00833 -1.02060 D53 1.22249 0.00217 0.01953 0.04641 0.06093 1.28342 D54 -3.04440 0.00088 0.00469 0.01072 0.01736 -3.02704 D55 -3.12906 -0.00110 -0.00234 -0.00889 -0.01089 -3.13995 D56 -0.89431 0.00175 0.02154 0.04099 0.05837 -0.83594 D57 1.12200 0.00046 0.00671 0.00530 0.01480 1.13679 D58 -0.01400 0.00013 0.00080 0.00861 0.00963 -0.00437 D59 3.10328 -0.00206 -0.02031 -0.09374 -0.10979 2.99349 D60 -3.13044 0.00216 0.02071 0.10340 0.12061 -3.00983 D61 -0.01315 -0.00002 -0.00040 0.00105 0.00118 -0.01197 D62 -0.00010 0.00021 -0.00092 0.00025 -0.00043 -0.00054 D63 -1.90364 0.00294 0.01221 0.05254 0.06700 -1.83664 D64 2.01805 -0.00192 -0.03559 -0.06733 -0.10410 1.91396 D65 1.90779 -0.00253 -0.01271 -0.04858 -0.06439 1.84340 D66 0.00426 0.00021 0.00043 0.00372 0.00304 0.00729 D67 -2.35724 -0.00466 -0.04737 -0.11616 -0.16806 -2.52529 D68 -1.99593 0.00178 0.03446 0.05949 0.09538 -1.90055 D69 2.38373 0.00452 0.04759 0.11179 0.16281 2.54653 D70 0.02223 -0.00035 -0.00021 -0.00808 -0.00829 0.01394 D71 -1.87519 0.00039 0.01493 0.01969 0.03466 -1.84053 D72 2.64855 0.00400 0.04361 0.09437 0.13617 2.78473 D73 0.16866 -0.00132 -0.00655 -0.02564 -0.03181 0.13685 D74 1.78487 0.00233 0.00551 0.03013 0.03609 1.82097 D75 -0.20338 0.00173 0.00684 0.03817 0.04469 -0.15869 D76 -2.66664 -0.00394 -0.04434 -0.09278 -0.13669 -2.80333 D77 -2.30481 0.00070 0.01029 0.04521 0.05568 -2.24914 D78 1.75676 0.00076 0.00034 0.03305 0.03306 1.78981 D79 -0.28537 0.00152 0.01043 0.04778 0.05767 -0.22770 D80 2.32131 -0.00099 -0.01018 -0.05091 -0.06118 2.26013 D81 -1.74287 -0.00098 -0.00084 -0.03799 -0.03841 -1.78128 D82 0.29926 -0.00188 -0.01109 -0.05334 -0.06378 0.23549 Item Value Threshold Converged? Maximum Force 0.013436 0.000450 NO RMS Force 0.002889 0.000300 NO Maximum Displacement 0.280594 0.001800 NO RMS Displacement 0.079691 0.001200 NO Predicted change in Energy=-1.059995D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145991 -0.441690 0.078957 2 6 0 -0.356847 -1.029342 -1.209097 3 6 0 -0.406678 1.697388 -1.180793 4 6 0 0.127900 1.101190 0.090997 5 1 0 -0.505496 -0.817340 0.899732 6 1 0 1.166780 -0.820062 0.301989 7 1 0 -0.521009 1.450549 0.926637 8 1 0 1.143023 1.496905 0.308236 9 6 0 -1.323760 -0.376551 -1.950793 10 1 0 -1.960967 -0.942561 -2.621633 11 6 0 -1.347381 1.025214 -1.938140 12 1 0 -1.995593 1.581380 -2.606656 13 1 0 -0.266041 2.767409 -1.295163 14 1 0 -0.176445 -2.090026 -1.344456 15 6 0 1.291093 -0.327274 -2.486358 16 1 0 0.989597 -1.011012 -3.259378 17 6 0 1.270914 1.070721 -2.475266 18 1 0 0.944068 1.758510 -3.235020 19 6 0 3.002971 0.390641 -1.116212 20 1 0 4.071942 0.405412 -1.346123 21 1 0 2.711237 0.385868 -0.061234 22 8 0 2.405664 -0.780294 -1.759224 23 8 0 2.380458 1.549765 -1.757320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502420 0.000000 3 C 2.543240 2.727333 0.000000 4 C 1.543034 2.542517 1.502888 0.000000 5 H 1.113202 2.124666 3.265304 2.176236 0.000000 6 H 1.111269 2.156066 3.318429 2.194311 1.775897 7 H 2.178077 3.276915 2.124914 1.114194 2.268101 8 H 2.191984 3.306635 2.158465 1.110972 2.902277 9 C 2.506850 1.382451 2.394820 2.908598 2.998224 10 H 3.461695 2.139157 3.385435 3.987311 3.812361 11 C 2.907000 2.394548 1.382141 2.509904 3.486731 12 H 3.986442 3.384454 2.138036 3.466574 4.502112 13 H 3.515153 3.798812 1.085267 2.202933 4.210146 14 H 2.201609 1.084397 3.797933 3.512408 2.600844 15 C 2.811617 2.200000 2.947233 3.168010 3.864389 16 H 3.490025 2.452936 3.688567 4.053261 4.423913 17 C 3.174413 2.943307 2.209681 2.809469 4.255705 18 H 4.057124 3.683593 2.459289 3.487203 5.082560 19 C 3.206796 3.648747 3.652050 3.198166 4.222865 20 H 4.261634 4.657410 4.664180 4.254984 5.243275 21 H 2.699073 3.568410 3.562989 2.684864 3.566306 22 O 2.932522 2.827743 3.792461 3.485902 3.942876 23 O 3.511503 3.800681 2.849966 2.948137 4.581686 6 7 8 9 10 6 H 0.000000 7 H 2.897324 0.000000 8 H 2.317097 1.775829 0.000000 9 C 3.387406 3.501758 3.833806 0.000000 10 H 4.283150 4.515604 4.916287 1.084632 0.000000 11 C 3.839821 3.011768 3.386858 1.402021 2.171587 12 H 4.922169 3.830885 4.284232 2.171407 2.524223 13 H 4.180170 2.595289 2.484055 3.381288 4.289077 14 H 2.475448 4.220457 4.163947 2.149412 2.476364 15 C 2.834285 4.253575 3.340555 2.669590 3.312518 16 H 3.570881 5.085659 4.363605 2.732499 3.019475 17 C 3.361407 3.863703 2.818843 3.016952 3.810484 18 H 4.382816 4.422746 3.558467 3.369089 4.013883 19 C 2.617001 4.208927 2.590807 4.472774 5.355782 20 H 3.557812 5.230004 3.536500 5.485499 6.311890 21 H 1.992875 3.543564 1.957092 4.520278 5.490889 22 O 2.405206 4.555867 3.324799 3.756103 4.453937 23 O 3.365984 3.953730 2.408436 4.179635 5.080030 11 12 13 14 15 11 C 0.000000 12 H 1.084627 0.000000 13 H 2.148944 2.473466 0.000000 14 H 3.380572 4.287385 4.858512 0.000000 15 C 3.015180 3.802596 3.663425 2.562206 0.000000 16 H 3.369473 4.007231 4.439734 2.488141 1.075154 17 C 2.673209 3.308792 2.575583 3.655667 1.398185 18 H 2.733196 3.011283 2.499058 4.431818 2.243082 19 C 4.472562 5.350227 4.045676 4.039120 2.307212 20 H 5.486684 6.307681 4.939608 4.927069 3.093556 21 H 4.517069 5.482944 4.007306 4.014401 2.899415 22 O 4.168599 5.066233 4.465374 2.924844 1.405781 23 O 3.768903 4.457824 2.949611 4.467246 2.289429 16 17 18 19 20 16 H 0.000000 17 C 2.242227 0.000000 18 H 2.770003 1.075690 0.000000 19 C 3.257524 2.304248 3.255687 0.000000 20 H 3.894568 3.092468 3.896461 1.093516 0.000000 21 H 3.891457 2.893286 3.883291 1.094582 1.871587 22 O 2.075798 2.286183 3.280208 1.463328 2.086393 23 O 3.278452 1.405709 2.071326 1.463595 2.083206 21 22 23 21 H 0.000000 22 O 2.082421 0.000000 23 O 2.083453 2.330196 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693187 -0.786850 1.425345 2 6 0 -1.105721 -1.362184 0.100176 3 6 0 -1.105300 1.364941 0.133824 4 6 0 -0.682567 0.756065 1.441203 5 1 0 -1.413491 -1.151369 2.191835 6 1 0 0.299770 -1.185363 1.725584 7 1 0 -1.387552 1.116339 2.225185 8 1 0 0.320036 1.131613 1.737866 9 6 0 -1.999459 -0.689358 -0.712047 10 1 0 -2.593419 -1.241628 -1.432212 11 6 0 -1.997105 0.712575 -0.696486 12 1 0 -2.580695 1.282476 -1.411363 13 1 0 -0.935717 2.432252 0.034353 14 1 0 -0.935732 -2.425905 -0.024398 15 6 0 0.649534 -0.689752 -1.043028 16 1 0 0.395883 -1.366040 -1.839428 17 6 0 0.655368 0.708348 -1.028770 18 1 0 0.401720 1.403793 -1.809236 19 6 0 2.263366 -0.007772 0.458198 20 1 0 3.347042 -0.013285 0.311938 21 1 0 1.890599 -0.008904 1.487349 22 8 0 1.695419 -1.165679 -0.233190 23 8 0 1.714829 1.164423 -0.225305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8685908 1.1077964 1.0398675 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 383.7093367902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\exo_TS_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999184 0.033254 -0.021550 -0.007840 Ang= 4.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.419336559929E-02 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444816 0.000463691 0.001919179 2 6 -0.007464983 0.001010551 0.000095978 3 6 -0.006512762 -0.001141845 0.000026855 4 6 -0.000457417 -0.000137846 0.002107402 5 1 0.000923653 -0.000335274 -0.000847791 6 1 -0.001512096 -0.000128970 0.000054153 7 1 0.001190385 0.000027990 -0.001131680 8 1 -0.001494292 0.000519854 -0.000030694 9 6 -0.000053309 -0.016779635 0.003382123 10 1 -0.000478476 0.001592657 -0.002870366 11 6 -0.000069118 0.016820271 0.003904155 12 1 -0.000854070 -0.001566244 -0.002557552 13 1 0.000562600 0.001845742 0.000992324 14 1 0.000501452 -0.002392089 0.000901101 15 6 0.007912390 0.012857753 -0.007971146 16 1 -0.001669676 -0.002217091 0.005134914 17 6 0.008068676 -0.011278951 -0.010118458 18 1 -0.001914216 0.001820067 0.005220445 19 6 -0.004475557 0.000321244 -0.010376430 20 1 0.000114249 -0.000208128 -0.000351530 21 1 0.001802937 0.000006134 0.002742994 22 8 0.003298018 0.001010324 0.004465405 23 8 0.002136793 -0.002110208 0.005308619 ------------------------------------------------------------------- Cartesian Forces: Max 0.016820271 RMS 0.004821583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011674966 RMS 0.001954118 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.05D-02 DEPred=-1.06D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 7.27D-01 DXNew= 1.4270D+00 2.1821D+00 Trust test= 9.93D-01 RLast= 7.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00544 0.01212 0.01447 0.01658 Eigenvalues --- 0.01681 0.01803 0.02454 0.02530 0.02897 Eigenvalues --- 0.03004 0.03374 0.03464 0.03855 0.04503 Eigenvalues --- 0.04826 0.05230 0.06890 0.07008 0.07609 Eigenvalues --- 0.07717 0.07959 0.08377 0.08451 0.09013 Eigenvalues --- 0.09999 0.10414 0.10584 0.11381 0.11475 Eigenvalues --- 0.11585 0.12473 0.12845 0.15016 0.15173 Eigenvalues --- 0.15873 0.19591 0.19950 0.23131 0.24942 Eigenvalues --- 0.25741 0.27615 0.28623 0.32830 0.33497 Eigenvalues --- 0.33943 0.34202 0.34256 0.34273 0.34293 Eigenvalues --- 0.34297 0.34339 0.34472 0.34863 0.35175 Eigenvalues --- 0.35834 0.38258 0.40628 0.42963 0.47494 Eigenvalues --- 0.569551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.05415240D-03 EMin= 3.37919434D-03 Quartic linear search produced a step of 0.18372. Iteration 1 RMS(Cart)= 0.04534850 RMS(Int)= 0.00172399 Iteration 2 RMS(Cart)= 0.00182011 RMS(Int)= 0.00078924 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00078924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078924 Iteration 1 RMS(Cart)= 0.00003414 RMS(Int)= 0.00000629 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000707 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83916 0.00132 -0.00289 0.00542 0.00246 2.84162 R2 2.91591 0.00098 -0.00089 0.00008 -0.00092 2.91499 R3 2.10365 -0.00105 -0.00016 -0.00292 -0.00308 2.10057 R4 2.09999 -0.00133 -0.00063 -0.00409 -0.00473 2.09527 R5 2.61245 -0.00162 -0.01248 -0.00568 -0.01796 2.59450 R6 2.04921 0.00231 0.00021 0.00812 0.00833 2.05754 R7 4.15740 0.00881 0.00000 0.00000 0.00000 4.15740 R8 2.84005 0.00073 -0.00236 0.00304 0.00066 2.84071 R9 2.61187 -0.00179 -0.01232 -0.00640 -0.01829 2.59358 R10 2.05086 0.00179 -0.00104 0.00580 0.00475 2.05561 R11 4.17569 0.00848 0.00000 0.00000 0.00000 4.17569 R12 2.10552 -0.00153 -0.00005 -0.00437 -0.00442 2.10110 R13 2.09943 -0.00119 -0.00076 -0.00365 -0.00441 2.09502 R14 2.04966 0.00123 0.00123 0.00498 0.00622 2.05587 R15 2.64944 0.01167 0.00350 0.02985 0.03401 2.68345 R16 2.04965 0.00128 0.00130 0.00523 0.00653 2.05617 R17 2.03175 -0.00181 -0.00177 -0.00677 -0.00853 2.02321 R18 2.64219 -0.00398 -0.00838 -0.02865 -0.03691 2.60528 R19 2.65654 0.00264 0.00451 0.00855 0.01339 2.66993 R20 2.03276 -0.00194 -0.00031 -0.00636 -0.00666 2.02609 R21 2.65640 0.00204 0.00618 0.00872 0.01503 2.67144 R22 2.06645 0.00018 -0.00269 -0.00090 -0.00359 2.06286 R23 2.06846 0.00216 -0.00235 0.00580 0.00345 2.07191 R24 2.76529 -0.00531 -0.00106 -0.01189 -0.01344 2.75185 R25 2.76579 -0.00532 -0.00147 -0.01184 -0.01391 2.75188 A1 1.97563 0.00047 0.00038 -0.00124 -0.00096 1.97467 A2 1.87995 -0.00043 -0.00188 -0.00387 -0.00573 1.87422 A3 1.92444 -0.00028 0.00075 0.00078 0.00154 1.92599 A4 1.90160 0.00069 0.00068 0.00482 0.00559 1.90719 A5 1.92800 -0.00025 0.00142 0.00571 0.00709 1.93509 A6 1.84909 -0.00025 -0.00156 -0.00678 -0.00838 1.84071 A7 2.10523 0.00037 0.00910 0.00340 0.01176 2.11698 A8 2.01963 -0.00031 -0.00184 -0.01006 -0.01277 2.00687 A9 1.69332 0.00017 -0.00738 0.00912 0.00206 1.69538 A10 2.10745 -0.00017 0.00297 0.00517 0.00754 2.11499 A11 1.63257 -0.00001 -0.00765 -0.00236 -0.00974 1.62283 A12 1.68611 0.00020 -0.00966 -0.00196 -0.01173 1.67438 A13 2.10931 0.00045 0.00826 0.00331 0.01067 2.11998 A14 2.01996 -0.00046 -0.00182 -0.01150 -0.01399 2.00598 A15 1.68422 0.00035 -0.01007 0.00984 0.00024 1.68446 A16 2.10592 -0.00013 0.00309 0.00600 0.00865 2.11457 A17 1.62863 -0.00009 -0.01027 -0.00383 -0.01366 1.61496 A18 1.69058 0.00021 -0.00332 0.00117 -0.00236 1.68822 A19 1.97603 0.00055 -0.00003 -0.00190 -0.00195 1.97407 A20 1.90308 0.00059 0.00007 0.00388 0.00400 1.90708 A21 1.92513 -0.00006 0.00197 0.00854 0.01047 1.93560 A22 1.87876 -0.00033 0.00011 -0.00126 -0.00114 1.87763 A23 1.92750 -0.00055 -0.00044 -0.00273 -0.00318 1.92432 A24 1.84816 -0.00025 -0.00185 -0.00706 -0.00894 1.83922 A25 2.09014 0.00307 0.00517 0.02162 0.02574 2.11588 A26 2.07037 -0.00133 0.00130 -0.00663 -0.00576 2.06461 A27 2.11465 -0.00184 -0.00790 -0.01894 -0.02753 2.08711 A28 2.07113 -0.00111 0.00140 -0.00599 -0.00477 2.06636 A29 2.08877 0.00303 0.00541 0.02210 0.02636 2.11513 A30 2.11435 -0.00201 -0.00841 -0.01943 -0.02861 2.08574 A31 1.57522 -0.00358 -0.01203 -0.05900 -0.06904 1.50618 A32 1.87933 0.00029 -0.00525 -0.00030 -0.00567 1.87366 A33 1.76273 0.00239 -0.01291 0.02016 0.00731 1.77004 A34 2.26206 0.00293 0.01636 0.03168 0.04587 2.30793 A35 1.97065 -0.00169 0.00234 -0.01539 -0.01570 1.95496 A36 1.90662 -0.00054 0.00035 0.00807 0.00734 1.91396 A37 1.87462 0.00052 0.00680 0.00628 0.01309 1.88771 A38 1.57254 -0.00368 -0.02048 -0.06361 -0.08295 1.48959 A39 1.77563 0.00211 -0.01989 0.01227 -0.00729 1.76834 A40 2.26281 0.00308 0.01775 0.03499 0.05131 2.31412 A41 1.91070 -0.00108 0.00119 0.00241 0.00268 1.91338 A42 1.96348 -0.00119 0.00201 -0.00977 -0.01245 1.95103 A43 2.05245 -0.00106 0.00490 -0.01005 -0.00518 2.04726 A44 1.89383 -0.00022 0.00017 -0.00144 -0.00103 1.89280 A45 1.88914 0.00011 0.00000 0.00136 0.00162 1.89075 A46 1.88729 0.00010 -0.00309 -0.00056 -0.00304 1.88425 A47 1.88839 0.00014 -0.00289 0.00015 -0.00212 1.88627 A48 1.84173 0.00117 0.00056 0.01318 0.01168 1.85341 A49 1.86821 0.00014 0.00120 -0.00134 -0.00130 1.86692 A50 1.86455 0.00075 0.00032 0.00314 0.00188 1.86643 D1 -0.54408 -0.00087 0.01797 -0.00714 0.01078 -0.53330 D2 2.93230 -0.00045 -0.00863 -0.00329 -0.01190 2.92039 D3 1.17240 -0.00070 0.00685 -0.00358 0.00300 1.17540 D4 1.55935 -0.00001 0.01777 -0.00452 0.01326 1.57262 D5 -1.24745 0.00041 -0.00883 -0.00068 -0.00942 -1.25687 D6 -3.00735 0.00017 0.00666 -0.00096 0.00549 -3.00187 D7 -2.71372 -0.00069 0.01526 -0.01433 0.00096 -2.71277 D8 0.76266 -0.00026 -0.01135 -0.01049 -0.02173 0.74093 D9 -0.99724 -0.00051 0.00414 -0.01077 -0.00682 -1.00407 D10 0.01389 -0.00006 -0.00057 -0.00415 -0.00472 0.00917 D11 2.10477 0.00028 -0.00040 -0.00428 -0.00466 2.10011 D12 -2.15591 0.00029 -0.00148 -0.00574 -0.00719 -2.16309 D13 -2.07720 -0.00030 0.00108 -0.00179 -0.00073 -2.07793 D14 0.01368 0.00004 0.00126 -0.00192 -0.00066 0.01302 D15 2.03619 0.00005 0.00018 -0.00338 -0.00319 2.03300 D16 2.18160 -0.00027 0.00177 0.00037 0.00210 2.18370 D17 -2.01071 0.00008 0.00195 0.00024 0.00217 -2.00855 D18 0.01180 0.00009 0.00087 -0.00122 -0.00036 0.01143 D19 -2.70874 -0.00062 -0.03962 -0.02643 -0.06682 -2.77556 D20 0.56702 0.00036 -0.01933 0.00791 -0.01142 0.55560 D21 0.08121 -0.00108 -0.01291 -0.03339 -0.04652 0.03468 D22 -2.92621 -0.00011 0.00738 0.00095 0.00887 -2.91734 D23 1.82378 -0.00088 -0.02837 -0.03628 -0.06516 1.75862 D24 -1.18364 0.00009 -0.00809 -0.00194 -0.00976 -1.19341 D25 2.87893 -0.00103 -0.01441 -0.00539 -0.02032 2.85861 D26 -1.09854 0.00070 -0.00373 0.00347 0.00002 -1.09852 D27 0.89942 0.00125 -0.01176 0.02116 0.00931 0.90872 D28 -1.28450 -0.00063 -0.00804 -0.00101 -0.00982 -1.29433 D29 1.02121 0.00109 0.00264 0.00785 0.01052 1.03173 D30 3.01917 0.00165 -0.00539 0.02554 0.01980 3.03897 D31 0.83645 -0.00078 -0.00845 0.00356 -0.00534 0.83111 D32 -3.14102 0.00095 0.00224 0.01242 0.01499 -3.12602 D33 -1.14306 0.00150 -0.00580 0.03011 0.02428 -1.11878 D34 0.51975 0.00100 -0.01656 0.01414 -0.00232 0.51744 D35 -1.58498 0.00015 -0.01671 0.01133 -0.00533 -1.59031 D36 2.68826 0.00091 -0.01433 0.02187 0.00757 2.69583 D37 -2.94764 0.00048 0.00916 0.00796 0.01707 -2.93057 D38 1.23082 -0.00037 0.00901 0.00514 0.01405 1.24487 D39 -0.77913 0.00039 0.01138 0.01569 0.02695 -0.75217 D40 -1.18728 0.00080 -0.00044 0.01193 0.01166 -1.17563 D41 2.99117 -0.00005 -0.00059 0.00911 0.00864 2.99981 D42 0.98123 0.00071 0.00178 0.01966 0.02154 1.00277 D43 -0.55290 -0.00053 0.01659 -0.01129 0.00528 -0.54763 D44 2.73026 0.00035 0.03839 0.01652 0.05565 2.78591 D45 2.93048 0.00007 -0.00915 -0.00154 -0.01118 2.91930 D46 -0.06954 0.00096 0.01265 0.02627 0.03920 -0.03034 D47 1.18533 -0.00010 0.00039 -0.00155 -0.00131 1.18401 D48 -1.81469 0.00079 0.02220 0.02626 0.04906 -1.76563 D49 1.10131 -0.00088 0.00287 -0.00267 0.00014 1.10145 D50 -2.87786 0.00106 0.01559 0.01018 0.02546 -2.85239 D51 -0.90512 -0.00080 0.00759 -0.01313 -0.00449 -0.90962 D52 -1.02060 -0.00136 -0.00153 -0.00674 -0.00846 -1.02905 D53 1.28342 0.00057 0.01119 0.00611 0.01687 1.30029 D54 -3.02704 -0.00129 0.00319 -0.01721 -0.01309 -3.04012 D55 -3.13995 -0.00124 -0.00200 -0.01234 -0.01458 3.12865 D56 -0.83594 0.00069 0.01072 0.00051 0.01074 -0.82519 D57 1.13679 -0.00117 0.00272 -0.02280 -0.01922 1.11758 D58 -0.00437 0.00004 0.00177 0.00035 0.00214 -0.00223 D59 2.99349 -0.00044 -0.02017 -0.02437 -0.04277 2.95073 D60 -3.00983 0.00063 0.02216 0.03193 0.05236 -2.95746 D61 -0.01197 0.00016 0.00022 0.00721 0.00746 -0.00451 D62 -0.00054 0.00018 -0.00008 -0.00046 -0.00054 -0.00108 D63 -1.83664 0.00319 0.01231 0.06408 0.07817 -1.75847 D64 1.91396 0.00238 -0.01912 0.01790 -0.00130 1.91266 D65 1.84340 -0.00296 -0.01183 -0.06638 -0.08016 1.76323 D66 0.00729 0.00005 0.00056 -0.00184 -0.00145 0.00584 D67 -2.52529 -0.00076 -0.03087 -0.04802 -0.08092 -2.60621 D68 -1.90055 -0.00246 0.01752 -0.02724 -0.00959 -1.91014 D69 2.54653 0.00054 0.02991 0.03730 0.06912 2.61565 D70 0.01394 -0.00027 -0.00152 -0.00888 -0.01035 0.00359 D71 -1.84053 -0.00213 0.00637 -0.06200 -0.05528 -1.89581 D72 2.78473 0.00118 0.02502 -0.00183 0.02128 2.80601 D73 0.13685 -0.00089 -0.00584 -0.05007 -0.05551 0.08134 D74 1.82097 0.00243 0.00663 0.07765 0.08396 1.90493 D75 -0.15869 0.00125 0.00821 0.06383 0.07167 -0.08702 D76 -2.80333 -0.00103 -0.02511 0.01000 -0.01322 -2.81655 D77 -2.24914 0.00080 0.01023 0.07873 0.08913 -2.16001 D78 1.78981 0.00221 0.00607 0.09275 0.09841 1.88823 D79 -0.22770 0.00141 0.01060 0.08630 0.09648 -0.13123 D80 2.26013 -0.00108 -0.01124 -0.08528 -0.09669 2.16345 D81 -1.78128 -0.00224 -0.00706 -0.09685 -0.10352 -1.88480 D82 0.23549 -0.00147 -0.01172 -0.09088 -0.10220 0.13329 Item Value Threshold Converged? Maximum Force 0.011339 0.000450 NO RMS Force 0.001698 0.000300 NO Maximum Displacement 0.283551 0.001800 NO RMS Displacement 0.045492 0.001200 NO Predicted change in Energy=-2.765113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122468 -0.436993 0.091018 2 6 0 -0.369047 -1.024601 -1.202932 3 6 0 -0.422152 1.698167 -1.175320 4 6 0 0.099051 1.105320 0.103979 5 1 0 -0.534993 -0.820750 0.901000 6 1 0 1.136283 -0.818686 0.327357 7 1 0 -0.559099 1.455337 0.928930 8 1 0 1.103221 1.514206 0.335353 9 6 0 -1.315878 -0.383745 -1.963066 10 1 0 -1.913816 -0.924855 -2.693302 11 6 0 -1.342044 1.035967 -1.949237 12 1 0 -1.957039 1.567660 -2.672425 13 1 0 -0.262505 2.768760 -1.283087 14 1 0 -0.167150 -2.086742 -1.331733 15 6 0 1.287941 -0.322955 -2.468665 16 1 0 0.951259 -1.041394 -3.187523 17 6 0 1.261662 1.055367 -2.453705 18 1 0 0.894780 1.781696 -3.151829 19 6 0 3.049429 0.385516 -1.159943 20 1 0 4.090817 0.408199 -1.486472 21 1 0 2.861286 0.370765 -0.079900 22 8 0 2.408932 -0.784955 -1.743323 23 8 0 2.368017 1.543514 -1.721491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503721 0.000000 3 C 2.541482 2.723425 0.000000 4 C 1.542545 2.542380 1.503239 0.000000 5 H 1.111573 2.120288 3.266310 2.178760 0.000000 6 H 1.108768 2.156433 3.319835 2.197168 1.766984 7 H 2.178886 3.275828 2.122638 1.111854 2.276386 8 H 2.197442 3.313523 2.154701 1.108638 2.907872 9 C 2.508173 1.372948 2.398676 2.914106 3.000605 10 H 3.483805 2.148828 3.377806 3.999753 3.851103 11 C 2.911537 2.397839 1.372465 2.509435 3.496080 12 H 3.997449 3.376529 2.148077 3.485640 4.527260 13 H 3.509020 3.795704 1.087783 2.195839 4.210590 14 H 2.197674 1.088805 3.796713 3.510184 2.592902 15 C 2.814838 2.200000 2.946540 3.173631 3.863358 16 H 3.435262 2.383713 3.666117 4.021023 4.355875 17 C 3.162359 2.924023 2.209681 2.809966 4.242856 18 H 4.004385 3.642906 2.376525 3.419204 5.024181 19 C 3.287632 3.698142 3.711490 3.289429 4.307045 20 H 4.353231 4.692942 4.704011 4.353127 5.348687 21 H 2.860562 3.693684 3.707143 2.864145 3.730494 22 O 2.951915 2.840180 3.808353 3.510159 3.957325 23 O 3.500013 3.788884 2.847326 2.944922 4.571069 6 7 8 9 10 6 H 0.000000 7 H 2.899550 0.000000 8 H 2.333140 1.766100 0.000000 9 C 3.383534 3.509783 3.838878 0.000000 10 H 4.294037 4.541050 4.921816 1.087922 0.000000 11 C 3.842489 3.012096 3.380442 1.420020 2.173793 12 H 4.925645 3.864792 4.291244 2.173076 2.492978 13 H 4.173716 2.589608 2.461394 3.392677 4.284662 14 H 2.461602 4.220255 4.166515 2.149036 2.500939 15 C 2.843676 4.256471 3.357350 2.653149 3.265577 16 H 3.526785 5.045794 4.354864 2.659267 2.909723 17 C 3.355905 3.862301 2.830986 2.992571 3.749980 18 H 4.350292 4.344292 3.503631 3.315011 3.927325 19 C 2.705973 4.304577 2.701402 4.504738 5.357430 20 H 3.677567 5.343444 3.669881 5.485131 6.268101 21 H 2.134547 3.727341 2.137917 4.643738 5.595543 22 O 2.430739 4.579198 3.363319 3.752794 4.428113 23 O 3.360795 3.949750 2.414783 4.164585 5.036999 11 12 13 14 15 11 C 0.000000 12 H 1.088080 0.000000 13 H 2.147496 2.498870 0.000000 14 H 3.393081 4.284369 4.856683 0.000000 15 C 3.005545 3.761096 3.656253 2.553595 0.000000 16 H 3.332869 3.940899 4.429151 2.405732 1.070638 17 C 2.652198 3.266546 2.574714 3.629487 1.378654 18 H 2.646833 2.899743 2.409523 4.405140 2.247409 19 C 4.509003 5.361883 4.082147 4.060536 2.305976 20 H 5.488554 6.271156 4.956312 4.937505 3.058660 21 H 4.648108 5.600893 4.117780 4.096078 2.943274 22 O 4.174683 5.045764 4.469595 2.915520 1.412864 23 O 3.751537 4.428427 2.934804 4.444969 2.282223 16 17 18 19 20 16 H 0.000000 17 C 2.243044 0.000000 18 H 2.823881 1.072163 0.000000 19 C 3.247995 2.306215 3.249529 0.000000 20 H 3.853793 3.059164 3.856755 1.091616 0.000000 21 H 3.911486 2.943200 3.910833 1.096407 1.868580 22 O 2.067919 2.282028 3.296095 1.456218 2.078058 23 O 3.292143 1.413664 2.067129 1.456234 2.076587 21 22 23 21 H 0.000000 22 O 2.075401 0.000000 23 O 2.076891 2.328931 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708548 -0.744469 1.452973 2 6 0 -1.104994 -1.361199 0.140094 3 6 0 -1.128089 1.361737 0.093925 4 6 0 -0.714779 0.797803 1.424670 5 1 0 -1.431371 -1.100313 2.218805 6 1 0 0.279304 -1.129637 1.777257 7 1 0 -1.430830 1.175846 2.186623 8 1 0 0.273132 1.202865 1.723059 9 6 0 -1.982359 -0.731440 -0.707622 10 1 0 -2.528117 -1.285785 -1.468165 11 6 0 -1.992839 0.688329 -0.732143 12 1 0 -2.543543 1.206716 -1.514394 13 1 0 -0.947991 2.427512 -0.028386 14 1 0 -0.906199 -2.428282 0.054588 15 6 0 0.653388 -0.709337 -1.010197 16 1 0 0.365112 -1.443181 -1.734515 17 6 0 0.642222 0.669090 -1.032542 18 1 0 0.339204 1.380284 -1.775454 19 6 0 2.316157 0.016246 0.413266 20 1 0 3.379947 0.020177 0.168396 21 1 0 2.044574 0.031822 1.475390 22 8 0 1.709178 -1.162922 -0.188155 23 8 0 1.694051 1.165600 -0.229063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8735791 1.1019096 1.0334926 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 383.5151790336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\exo_TS_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.014344 0.001166 -0.003511 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.717322089537E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193462 0.000937668 0.000824820 2 6 -0.011765853 -0.005371916 0.006063726 3 6 -0.012006047 0.004150802 0.006327156 4 6 -0.000018604 -0.001065462 0.001100635 5 1 0.000117178 0.000018823 0.000058548 6 1 -0.000130323 0.000419342 -0.000513618 7 1 0.000105670 -0.000048176 -0.000214956 8 1 0.000055535 -0.000381360 -0.000423193 9 6 -0.001682562 -0.006770739 0.000082645 10 1 0.000265063 0.001069371 0.000387051 11 6 -0.002015674 0.006567754 0.000089829 12 1 0.000142608 -0.001019276 0.000485699 13 1 -0.000220831 0.001347151 0.000575527 14 1 -0.000485133 -0.000989560 0.000834888 15 6 0.015175597 0.003739251 -0.009068478 16 1 -0.001160784 -0.002236587 0.001694180 17 6 0.016569542 -0.001224891 -0.009834320 18 1 -0.000873346 0.001251149 0.001968557 19 6 -0.004570129 0.000032292 -0.002546264 20 1 0.002023196 -0.000041326 -0.000373992 21 1 0.001926936 0.000072092 0.001684722 22 8 -0.000540669 -0.000032960 0.000390326 23 8 -0.001104830 -0.000423442 0.000406511 ------------------------------------------------------------------- Cartesian Forces: Max 0.016569542 RMS 0.004286488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016214784 RMS 0.002035934 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.98D-03 DEPred=-2.77D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 2.4000D+00 1.1877D+00 Trust test= 1.08D+00 RLast= 3.96D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00538 0.01211 0.01351 0.01664 Eigenvalues --- 0.01727 0.01804 0.02280 0.02392 0.02841 Eigenvalues --- 0.02851 0.03346 0.03356 0.04001 0.04446 Eigenvalues --- 0.04813 0.05215 0.06835 0.07083 0.07322 Eigenvalues --- 0.07703 0.07824 0.07967 0.08412 0.08473 Eigenvalues --- 0.10131 0.10457 0.10625 0.11469 0.11668 Eigenvalues --- 0.11753 0.12804 0.13051 0.14873 0.14976 Eigenvalues --- 0.15793 0.19628 0.19985 0.24177 0.25048 Eigenvalues --- 0.25746 0.27636 0.28658 0.33302 0.33463 Eigenvalues --- 0.34016 0.34086 0.34256 0.34273 0.34295 Eigenvalues --- 0.34307 0.34343 0.34422 0.35175 0.35265 Eigenvalues --- 0.36118 0.38368 0.40637 0.43092 0.45766 Eigenvalues --- 0.559251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02814638D-03 EMin= 3.37642157D-03 Quartic linear search produced a step of 0.35360. Iteration 1 RMS(Cart)= 0.02572233 RMS(Int)= 0.00072478 Iteration 2 RMS(Cart)= 0.00065203 RMS(Int)= 0.00042096 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00042096 Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84162 0.00083 0.00087 0.00114 0.00197 2.84360 R2 2.91499 -0.00019 -0.00033 -0.00442 -0.00484 2.91015 R3 2.10057 -0.00003 -0.00109 -0.00014 -0.00123 2.09934 R4 2.09527 -0.00037 -0.00167 -0.00146 -0.00313 2.09214 R5 2.59450 0.00105 -0.00635 0.00077 -0.00538 2.58912 R6 2.05754 0.00078 0.00295 0.00208 0.00502 2.06257 R7 4.15740 0.01609 0.00000 0.00000 0.00000 4.15740 R8 2.84071 0.00097 0.00023 0.00229 0.00249 2.84320 R9 2.59358 0.00122 -0.00647 0.00170 -0.00455 2.58903 R10 2.05561 0.00124 0.00168 0.00371 0.00539 2.06101 R11 4.17569 0.01621 0.00000 0.00000 0.00000 4.17569 R12 2.10110 -0.00024 -0.00156 -0.00071 -0.00227 2.09882 R13 2.09502 -0.00018 -0.00156 -0.00081 -0.00237 2.09266 R14 2.05587 -0.00094 0.00220 -0.00379 -0.00159 2.05428 R15 2.68345 0.00628 0.01203 0.00808 0.02054 2.70399 R16 2.05617 -0.00090 0.00231 -0.00368 -0.00137 2.05480 R17 2.02321 0.00073 -0.00302 0.00346 0.00044 2.02366 R18 2.60528 0.00310 -0.01305 0.02533 0.01219 2.61747 R19 2.66993 -0.00080 0.00473 -0.00203 0.00283 2.67276 R20 2.02609 -0.00014 -0.00236 0.00054 -0.00181 2.02428 R21 2.67144 -0.00133 0.00532 -0.00306 0.00230 2.67374 R22 2.06286 0.00204 -0.00127 0.00717 0.00590 2.06876 R23 2.07191 0.00133 0.00122 0.00370 0.00492 2.07683 R24 2.75185 -0.00039 -0.00475 -0.00063 -0.00556 2.74629 R25 2.75188 -0.00041 -0.00492 -0.00098 -0.00613 2.74576 A1 1.97467 0.00106 -0.00034 0.00138 0.00112 1.97578 A2 1.87422 -0.00020 -0.00203 0.00498 0.00291 1.87713 A3 1.92599 -0.00045 0.00055 -0.00595 -0.00545 1.92054 A4 1.90719 -0.00058 0.00198 0.00314 0.00514 1.91233 A5 1.93509 -0.00018 0.00251 -0.00676 -0.00437 1.93072 A6 1.84071 0.00028 -0.00296 0.00396 0.00102 1.84172 A7 2.11698 -0.00084 0.00416 -0.00259 0.00153 2.11851 A8 2.00687 0.00022 -0.00451 -0.00398 -0.00859 1.99828 A9 1.69538 -0.00116 0.00073 -0.01238 -0.01153 1.68384 A10 2.11499 0.00044 0.00267 0.00109 0.00375 2.11874 A11 1.62283 0.00179 -0.00344 0.01704 0.01344 1.63627 A12 1.67438 -0.00015 -0.00415 0.01211 0.00792 1.68230 A13 2.11998 -0.00097 0.00377 -0.00351 0.00020 2.12018 A14 2.00598 0.00032 -0.00495 -0.00301 -0.00804 1.99793 A15 1.68446 -0.00103 0.00008 -0.01101 -0.01080 1.67366 A16 2.11457 0.00047 0.00306 0.00133 0.00441 2.11898 A17 1.61496 0.00197 -0.00483 0.01928 0.01432 1.62929 A18 1.68822 -0.00047 -0.00084 0.00770 0.00682 1.69503 A19 1.97407 0.00111 -0.00069 0.00161 0.00101 1.97508 A20 1.90708 -0.00060 0.00141 0.00315 0.00459 1.91166 A21 1.93560 -0.00018 0.00370 -0.00697 -0.00337 1.93223 A22 1.87763 -0.00024 -0.00040 0.00301 0.00257 1.88019 A23 1.92432 -0.00048 -0.00112 -0.00472 -0.00588 1.91843 A24 1.83922 0.00032 -0.00316 0.00457 0.00142 1.84064 A25 2.11588 0.00083 0.00910 0.00633 0.01520 2.13108 A26 2.06461 -0.00023 -0.00204 -0.00099 -0.00312 2.06149 A27 2.08711 -0.00055 -0.00974 -0.00354 -0.01339 2.07373 A28 2.06636 -0.00028 -0.00169 -0.00100 -0.00275 2.06361 A29 2.11513 0.00082 0.00932 0.00641 0.01555 2.13067 A30 2.08574 -0.00049 -0.01012 -0.00299 -0.01320 2.07254 A31 1.50618 -0.00121 -0.02441 -0.02607 -0.04928 1.45690 A32 1.87366 -0.00049 -0.00201 0.00115 -0.00082 1.87284 A33 1.77004 0.00120 0.00259 0.00112 0.00396 1.77400 A34 2.30793 0.00138 0.01622 0.01944 0.03438 2.34231 A35 1.95496 -0.00063 -0.00555 -0.00403 -0.01051 1.94445 A36 1.91396 -0.00037 0.00259 -0.00289 -0.00078 1.91318 A37 1.88771 -0.00122 0.00463 -0.00635 -0.00164 1.88607 A38 1.48959 -0.00068 -0.02933 -0.02146 -0.04963 1.43996 A39 1.76834 0.00137 -0.00258 0.00228 0.00002 1.76836 A40 2.31412 0.00118 0.01814 0.01729 0.03421 2.34833 A41 1.91338 -0.00023 0.00095 -0.00163 -0.00131 1.91207 A42 1.95103 -0.00053 -0.00440 -0.00206 -0.00787 1.94316 A43 2.04726 -0.00121 -0.00183 -0.01468 -0.01654 2.03073 A44 1.89280 -0.00016 -0.00036 -0.00376 -0.00390 1.88890 A45 1.89075 -0.00005 0.00057 -0.00283 -0.00204 1.88871 A46 1.88425 0.00039 -0.00108 0.00812 0.00729 1.89154 A47 1.88627 0.00032 -0.00075 0.00721 0.00673 1.89300 A48 1.85341 0.00091 0.00413 0.00818 0.01094 1.86435 A49 1.86692 -0.00018 -0.00046 0.00073 -0.00088 1.86603 A50 1.86643 -0.00002 0.00067 0.00072 0.00006 1.86650 D1 -0.53330 -0.00015 0.00381 -0.00444 -0.00068 -0.53398 D2 2.92039 0.00038 -0.00421 0.01410 0.00981 2.93020 D3 1.17540 0.00107 0.00106 0.00746 0.00833 1.18372 D4 1.57262 -0.00035 0.00469 0.00373 0.00847 1.58108 D5 -1.25687 0.00017 -0.00333 0.02227 0.01895 -1.23792 D6 -3.00187 0.00086 0.00194 0.01563 0.01747 -2.98440 D7 -2.71277 -0.00035 0.00034 0.00810 0.00846 -2.70430 D8 0.74093 0.00017 -0.00768 0.02664 0.01895 0.75988 D9 -1.00407 0.00086 -0.00241 0.02000 0.01747 -0.98660 D10 0.00917 -0.00004 -0.00167 -0.00118 -0.00285 0.00632 D11 2.10011 -0.00004 -0.00165 0.00585 0.00426 2.10438 D12 -2.16309 -0.00010 -0.00254 0.00928 0.00677 -2.15632 D13 -2.07793 -0.00007 -0.00026 -0.01053 -0.01084 -2.08877 D14 0.01302 -0.00007 -0.00023 -0.00349 -0.00373 0.00929 D15 2.03300 -0.00013 -0.00113 -0.00007 -0.00122 2.03178 D16 2.18370 0.00003 0.00074 -0.01332 -0.01261 2.17109 D17 -2.00855 0.00004 0.00077 -0.00628 -0.00549 -2.01404 D18 0.01143 -0.00003 -0.00013 -0.00285 -0.00298 0.00845 D19 -2.77556 -0.00002 -0.02363 0.01538 -0.00843 -2.78399 D20 0.55560 -0.00022 -0.00404 0.00493 0.00091 0.55651 D21 0.03468 -0.00064 -0.01645 -0.00525 -0.02185 0.01284 D22 -2.91734 -0.00083 0.00314 -0.01570 -0.01251 -2.92985 D23 1.75862 0.00036 -0.02304 0.01975 -0.00350 1.75512 D24 -1.19341 0.00017 -0.00345 0.00930 0.00584 -1.18757 D25 2.85861 -0.00045 -0.00718 -0.01407 -0.02175 2.83686 D26 -1.09852 0.00047 0.00001 -0.00268 -0.00245 -1.10097 D27 0.90872 0.00041 0.00329 -0.00498 -0.00188 0.90684 D28 -1.29433 -0.00115 -0.00347 -0.01537 -0.01947 -1.31380 D29 1.03173 -0.00022 0.00372 -0.00398 -0.00017 1.03155 D30 3.03897 -0.00029 0.00700 -0.00628 0.00040 3.03937 D31 0.83111 -0.00045 -0.00189 -0.01011 -0.01238 0.81873 D32 -3.12602 0.00048 0.00530 0.00128 0.00692 -3.11910 D33 -1.11878 0.00042 0.00859 -0.00102 0.00749 -1.11129 D34 0.51744 0.00020 -0.00082 0.00580 0.00504 0.52247 D35 -1.59031 0.00042 -0.00188 -0.00122 -0.00313 -1.59344 D36 2.69583 0.00042 0.00268 -0.00585 -0.00318 2.69265 D37 -2.93057 -0.00034 0.00604 -0.01207 -0.00596 -2.93653 D38 1.24487 -0.00011 0.00497 -0.01909 -0.01413 1.23074 D39 -0.75217 -0.00012 0.00953 -0.02372 -0.01418 -0.76636 D40 -1.17563 -0.00131 0.00412 -0.00948 -0.00520 -1.18082 D41 2.99981 -0.00109 0.00306 -0.01650 -0.01336 2.98645 D42 1.00277 -0.00109 0.00762 -0.02113 -0.01341 0.98935 D43 -0.54763 0.00016 0.00187 -0.00450 -0.00265 -0.55028 D44 2.78591 -0.00008 0.01968 -0.01852 0.00128 2.78719 D45 2.91930 0.00077 -0.00395 0.01530 0.01132 2.93063 D46 -0.03034 0.00054 0.01386 0.00127 0.01525 -0.01509 D47 1.18401 0.00004 -0.00046 -0.00592 -0.00639 1.17762 D48 -1.76563 -0.00020 0.01735 -0.01994 -0.00246 -1.76810 D49 1.10145 -0.00047 0.00005 0.00543 0.00525 1.10671 D50 -2.85239 0.00030 0.00900 0.01464 0.02398 -2.82841 D51 -0.90962 -0.00038 -0.00159 0.00859 0.00733 -0.90229 D52 -1.02905 0.00032 -0.00299 0.00722 0.00414 -1.02491 D53 1.30029 0.00109 0.00597 0.01643 0.02287 1.32316 D54 -3.04012 0.00041 -0.00463 0.01038 0.00622 -3.03391 D55 3.12865 -0.00043 -0.00516 0.00170 -0.00378 3.12487 D56 -0.82519 0.00034 0.00380 0.01092 0.01495 -0.81025 D57 1.11758 -0.00033 -0.00679 0.00487 -0.00170 1.11587 D58 -0.00223 0.00006 0.00076 -0.00045 0.00031 -0.00193 D59 2.95073 0.00043 -0.01512 0.01438 -0.00028 2.95045 D60 -2.95746 -0.00029 0.01852 -0.01183 0.00617 -2.95129 D61 -0.00451 0.00009 0.00264 0.00301 0.00559 0.00108 D62 -0.00108 -0.00002 -0.00019 -0.00166 -0.00186 -0.00294 D63 -1.75847 0.00158 0.02764 0.02702 0.05588 -1.70259 D64 1.91266 0.00086 -0.00046 -0.00293 -0.00327 1.90939 D65 1.76323 -0.00156 -0.02835 -0.02839 -0.05795 1.70528 D66 0.00584 0.00005 -0.00051 0.00029 -0.00021 0.00563 D67 -2.60621 -0.00068 -0.02861 -0.02966 -0.05936 -2.66558 D68 -1.91014 -0.00100 -0.00339 -0.00220 -0.00568 -1.91583 D69 2.61565 0.00060 0.02444 0.02648 0.05206 2.66771 D70 0.00359 -0.00013 -0.00366 -0.00346 -0.00709 -0.00350 D71 -1.89581 -0.00024 -0.01955 -0.01834 -0.03746 -1.93327 D72 2.80601 0.00072 0.00752 0.01067 0.01698 2.82298 D73 0.08134 -0.00036 -0.01963 -0.01759 -0.03679 0.04455 D74 1.90493 -0.00025 0.02969 0.01639 0.04565 1.95057 D75 -0.08702 0.00056 0.02534 0.02307 0.04798 -0.03903 D76 -2.81655 -0.00055 -0.00468 -0.00660 -0.00996 -2.82652 D77 -2.16001 0.00026 0.03152 0.03113 0.06278 -2.09722 D78 1.88823 0.00161 0.03480 0.04652 0.08113 1.96936 D79 -0.13123 0.00060 0.03411 0.03022 0.06413 -0.06710 D80 2.16345 -0.00039 -0.03419 -0.03378 -0.06812 2.09532 D81 -1.88480 -0.00172 -0.03661 -0.04917 -0.08562 -1.97042 D82 0.13329 -0.00066 -0.03614 -0.03223 -0.06822 0.06507 Item Value Threshold Converged? Maximum Force 0.005631 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.190266 0.001800 NO RMS Displacement 0.025746 0.001200 NO Predicted change in Energy=-7.611130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111247 -0.434583 0.082621 2 6 0 -0.378818 -1.024721 -1.211942 3 6 0 -0.432264 1.699350 -1.185840 4 6 0 0.085686 1.105133 0.095691 5 1 0 -0.537929 -0.824411 0.895489 6 1 0 1.127843 -0.809629 0.309705 7 1 0 -0.568216 1.458634 0.920914 8 1 0 1.090893 1.511569 0.320793 9 6 0 -1.324915 -0.389569 -1.972643 10 1 0 -1.922363 -0.917972 -2.711281 11 6 0 -1.351632 1.041011 -1.959406 12 1 0 -1.969970 1.559293 -2.688366 13 1 0 -0.274238 2.774206 -1.281768 14 1 0 -0.178784 -2.091473 -1.327353 15 6 0 1.297333 -0.325614 -2.453622 16 1 0 0.943112 -1.071123 -3.135907 17 6 0 1.272177 1.059172 -2.437934 18 1 0 0.889032 1.811330 -3.097429 19 6 0 3.073525 0.383843 -1.168951 20 1 0 4.098588 0.408478 -1.552482 21 1 0 2.961971 0.366362 -0.075756 22 8 0 2.411645 -0.788681 -1.715856 23 8 0 2.367500 1.544193 -1.684995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504766 0.000000 3 C 2.541272 2.724720 0.000000 4 C 1.539984 2.542036 1.504555 0.000000 5 H 1.110923 2.122900 3.272989 2.179842 0.000000 6 H 1.107111 2.152139 3.311429 2.190482 1.765831 7 H 2.179145 3.279024 2.124815 1.110650 2.283387 8 H 2.191789 3.307884 2.150630 1.107386 2.905192 9 C 2.507727 1.370104 2.404051 2.915807 3.005764 10 H 3.489286 2.154517 3.376054 4.000538 3.864479 11 C 2.913291 2.402565 1.370055 2.508669 3.506043 12 H 3.998171 3.374718 2.154469 3.490409 4.536165 13 H 3.508059 3.801008 1.090638 2.193796 4.214264 14 H 2.194864 1.091463 3.801922 3.509029 2.583690 15 C 2.801999 2.200000 2.949450 3.164510 3.851432 16 H 3.384686 2.334800 3.656493 3.989297 4.301918 17 C 3.151549 2.927704 2.209681 2.798058 4.235101 18 H 3.970112 3.633964 2.326486 3.367506 4.992669 19 C 3.318335 3.728884 3.744517 3.323667 4.331789 20 H 4.391264 4.713511 4.725400 4.393767 5.386081 21 H 2.965337 3.793007 3.811820 2.974591 3.822376 22 O 2.941383 2.845404 3.815631 3.504044 3.939592 23 O 3.482915 3.790166 2.848142 2.927506 4.550901 6 7 8 9 10 6 H 0.000000 7 H 2.897449 0.000000 8 H 2.321519 1.765104 0.000000 9 C 3.376624 3.515838 3.835401 0.000000 10 H 4.294397 4.546956 4.916894 1.087079 0.000000 11 C 3.836865 3.014033 3.374413 1.430890 2.174550 12 H 4.919011 3.873234 4.292574 2.174032 2.477829 13 H 4.164432 2.582433 2.454798 3.404512 4.288590 14 H 2.455678 4.220144 4.160574 2.150929 2.516431 15 C 2.810511 4.248682 3.333952 2.666761 3.283857 16 H 3.460454 5.014137 4.317512 2.638493 2.900811 17 C 3.326075 3.850776 2.801446 3.010022 3.766816 18 H 4.305232 4.288945 3.437273 3.318231 3.937276 19 C 2.719647 4.334166 2.724323 4.537661 5.388172 20 H 3.711718 5.385126 3.711091 5.497982 6.273288 21 H 2.212592 3.827353 2.229278 4.748368 5.696685 22 O 2.398225 4.569743 3.344170 3.766578 4.448731 23 O 3.325065 3.926387 2.377809 4.178050 5.051578 11 12 13 14 15 11 C 0.000000 12 H 1.087354 0.000000 13 H 2.150334 2.515957 0.000000 14 H 3.404045 4.288216 4.866828 0.000000 15 C 3.021412 3.779318 3.667691 2.562354 0.000000 16 H 3.333334 3.950371 4.439181 2.360218 1.070873 17 C 2.667151 3.290038 2.582530 3.642148 1.385103 18 H 2.628510 2.899094 2.361557 4.416477 2.268860 19 C 4.542985 5.396957 4.115104 4.090207 2.304033 20 H 5.501871 6.280287 4.979113 4.959471 3.032816 21 H 4.755046 5.707263 4.210133 4.179927 2.983973 22 O 4.191580 5.065304 4.482919 2.925495 1.414362 23 O 3.763036 4.452036 2.941820 4.453037 2.287405 16 17 18 19 20 16 H 0.000000 17 C 2.265747 0.000000 18 H 2.883218 1.071203 0.000000 19 C 3.244149 2.304614 3.244805 0.000000 20 H 3.827987 3.032496 3.828330 1.094741 0.000000 21 H 3.937852 2.985846 3.938974 1.099011 1.863972 22 O 2.062258 2.287870 3.314688 1.453273 2.075008 23 O 3.312689 1.414883 2.062087 1.452992 2.074626 21 22 23 21 H 0.000000 22 O 2.080123 0.000000 23 O 2.080945 2.333496 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700937 -0.736836 1.451365 2 6 0 -1.109878 -1.361999 0.145127 3 6 0 -1.136583 1.361955 0.086318 4 6 0 -0.711281 0.802724 1.416756 5 1 0 -1.406793 -1.096257 2.230296 6 1 0 0.294334 -1.113314 1.756973 7 1 0 -1.414936 1.186677 2.185517 8 1 0 0.280894 1.207374 1.696311 9 6 0 -1.996590 -0.742392 -0.695714 10 1 0 -2.549025 -1.288015 -1.456536 11 6 0 -2.009235 0.688101 -0.726978 12 1 0 -2.572261 1.189111 -1.510771 13 1 0 -0.961342 2.432026 -0.030858 14 1 0 -0.913723 -2.433413 0.075221 15 6 0 0.652377 -0.715139 -1.002055 16 1 0 0.336605 -1.478086 -1.683943 17 6 0 0.640650 0.669645 -1.029405 18 1 0 0.310095 1.404555 -1.735178 19 6 0 2.346426 0.018182 0.376714 20 1 0 3.394941 0.022515 0.061986 21 1 0 2.162191 0.034948 1.460043 22 8 0 1.710239 -1.164858 -0.177979 23 8 0 1.688427 1.168162 -0.219750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8824904 1.0973792 1.0242082 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 383.2499933217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\exo_TS_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001929 -0.003033 -0.000526 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.793939280510E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147309 0.000273978 0.000122542 2 6 -0.014629943 -0.007563334 0.008939718 3 6 -0.015284048 0.005938643 0.009064048 4 6 0.000079402 -0.000296506 0.000091348 5 1 -0.000170159 0.000107610 0.000005324 6 1 0.000809514 -0.000172962 0.000114498 7 1 -0.000310009 -0.000000012 -0.000066288 8 1 0.000840266 0.000053409 0.000173054 9 6 -0.001063378 0.000948378 -0.000425368 10 1 0.000539718 0.000219721 0.000849885 11 6 -0.001229138 -0.000720099 -0.000245081 12 1 0.000642132 -0.000196692 0.000865811 13 1 -0.000467461 0.000015571 0.000031100 14 1 -0.000677245 0.000200521 0.000261970 15 6 0.015875187 0.012768964 -0.008823415 16 1 -0.000147513 0.000077268 -0.000021793 17 6 0.017347827 -0.011026752 -0.008870190 18 1 0.000057666 -0.000523019 -0.000112484 19 6 -0.000341218 -0.000147290 0.000976396 20 1 0.001463300 0.000008292 -0.000260466 21 1 0.000800996 0.000088950 -0.000205333 22 8 -0.002123968 0.001425135 -0.001043986 23 8 -0.002159238 -0.001479773 -0.001421292 ------------------------------------------------------------------- Cartesian Forces: Max 0.017347827 RMS 0.005001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019153964 RMS 0.002278185 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -7.66D-04 DEPred=-7.61D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 2.4000D+00 7.8860D-01 Trust test= 1.01D+00 RLast= 2.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00337 0.00539 0.00964 0.01336 0.01649 Eigenvalues --- 0.01728 0.01785 0.02164 0.02428 0.02791 Eigenvalues --- 0.02835 0.03296 0.03359 0.04117 0.04451 Eigenvalues --- 0.04804 0.05211 0.06541 0.07039 0.07114 Eigenvalues --- 0.07594 0.07677 0.07999 0.08414 0.08454 Eigenvalues --- 0.10095 0.10487 0.10699 0.11567 0.11674 Eigenvalues --- 0.11772 0.12703 0.12877 0.14885 0.15014 Eigenvalues --- 0.15780 0.19988 0.20096 0.24733 0.25738 Eigenvalues --- 0.27597 0.28643 0.29572 0.33243 0.33572 Eigenvalues --- 0.33769 0.34171 0.34256 0.34283 0.34296 Eigenvalues --- 0.34338 0.34385 0.34480 0.35092 0.35176 Eigenvalues --- 0.36344 0.38417 0.40902 0.43143 0.46295 Eigenvalues --- 0.580291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.74289448D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.06427 -0.06427 Iteration 1 RMS(Cart)= 0.01448770 RMS(Int)= 0.00017363 Iteration 2 RMS(Cart)= 0.00019992 RMS(Int)= 0.00005379 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005379 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84360 0.00061 0.00013 0.00332 0.00343 2.84702 R2 2.91015 0.00034 -0.00031 0.00018 -0.00018 2.90997 R3 2.09934 0.00007 -0.00008 0.00010 0.00002 2.09936 R4 2.09214 0.00083 -0.00020 0.00204 0.00184 2.09397 R5 2.58912 0.00053 -0.00035 -0.00001 -0.00034 2.58878 R6 2.06257 -0.00035 0.00032 -0.00006 0.00027 2.06283 R7 4.15740 0.01894 0.00000 0.00000 0.00000 4.15740 R8 2.84320 0.00068 0.00016 0.00371 0.00385 2.84705 R9 2.58903 0.00026 -0.00029 -0.00094 -0.00121 2.58782 R10 2.06101 -0.00006 0.00035 0.00105 0.00139 2.06240 R11 4.17569 0.01915 0.00000 0.00000 0.00000 4.17569 R12 2.09882 0.00013 -0.00015 0.00011 -0.00003 2.09879 R13 2.09266 0.00082 -0.00015 0.00219 0.00204 2.09470 R14 2.05428 -0.00098 -0.00010 -0.00351 -0.00361 2.05067 R15 2.70399 -0.00037 0.00132 0.00217 0.00353 2.70752 R16 2.05480 -0.00104 -0.00009 -0.00363 -0.00372 2.05108 R17 2.02366 0.00001 0.00003 0.00041 0.00044 2.02410 R18 2.61747 -0.00707 0.00078 -0.02162 -0.02082 2.59665 R19 2.67276 -0.00141 0.00018 -0.00354 -0.00335 2.66941 R20 2.02428 -0.00032 -0.00012 -0.00118 -0.00129 2.02299 R21 2.67374 -0.00166 0.00015 -0.00439 -0.00424 2.66950 R22 2.06876 0.00146 0.00038 0.00611 0.00649 2.07525 R23 2.07683 -0.00029 0.00032 0.00010 0.00042 2.07725 R24 2.74629 -0.00044 -0.00036 -0.00101 -0.00138 2.74491 R25 2.74576 -0.00035 -0.00039 -0.00099 -0.00140 2.74435 A1 1.97578 0.00004 0.00007 -0.00051 -0.00044 1.97534 A2 1.87713 -0.00005 0.00019 0.00071 0.00090 1.87803 A3 1.92054 0.00006 -0.00035 -0.00031 -0.00067 1.91987 A4 1.91233 -0.00035 0.00033 0.00003 0.00037 1.91270 A5 1.93072 0.00020 -0.00028 -0.00173 -0.00202 1.92870 A6 1.84172 0.00009 0.00007 0.00208 0.00214 1.84387 A7 2.11851 -0.00040 0.00010 -0.00032 -0.00018 2.11833 A8 1.99828 0.00027 -0.00055 -0.00071 -0.00125 1.99703 A9 1.68384 -0.00095 -0.00074 -0.01297 -0.01368 1.67016 A10 2.11874 0.00006 0.00024 -0.00093 -0.00077 2.11797 A11 1.63627 0.00101 0.00086 0.00933 0.01015 1.64642 A12 1.68230 0.00010 0.00051 0.00912 0.00962 1.69192 A13 2.12018 -0.00041 0.00001 -0.00072 -0.00067 2.11951 A14 1.99793 0.00033 -0.00052 0.00000 -0.00053 1.99741 A15 1.67366 -0.00087 -0.00069 -0.01116 -0.01184 1.66182 A16 2.11898 0.00000 0.00028 -0.00134 -0.00111 2.11786 A17 1.62929 0.00124 0.00092 0.01130 0.01218 1.64147 A18 1.69503 -0.00021 0.00044 0.00562 0.00607 1.70110 A19 1.97508 0.00019 0.00006 -0.00002 0.00003 1.97511 A20 1.91166 -0.00033 0.00029 0.00051 0.00082 1.91249 A21 1.93223 0.00007 -0.00022 -0.00270 -0.00293 1.92930 A22 1.88019 -0.00016 0.00016 -0.00123 -0.00106 1.87913 A23 1.91843 0.00007 -0.00038 0.00099 0.00062 1.91905 A24 1.84064 0.00014 0.00009 0.00269 0.00278 1.84342 A25 2.13108 -0.00043 0.00098 0.00098 0.00197 2.13305 A26 2.06149 0.00034 -0.00020 0.00028 0.00005 2.06154 A27 2.07373 0.00011 -0.00086 -0.00131 -0.00215 2.07157 A28 2.06361 0.00030 -0.00018 -0.00036 -0.00057 2.06304 A29 2.13067 -0.00048 0.00100 0.00080 0.00181 2.13249 A30 2.07254 0.00020 -0.00085 -0.00078 -0.00161 2.07093 A31 1.45690 -0.00013 -0.00317 -0.01567 -0.01876 1.43815 A32 1.87284 -0.00004 -0.00005 0.00550 0.00544 1.87828 A33 1.77400 0.00025 0.00025 0.00390 0.00416 1.77816 A34 2.34231 -0.00039 0.00221 0.00470 0.00684 2.34915 A35 1.94445 -0.00020 -0.00068 -0.00314 -0.00383 1.94062 A36 1.91318 0.00055 -0.00005 0.00154 0.00140 1.91457 A37 1.88607 -0.00072 -0.00011 0.00033 0.00021 1.88628 A38 1.43996 0.00035 -0.00319 -0.01197 -0.01509 1.42487 A39 1.76836 0.00051 0.00000 0.00539 0.00542 1.77378 A40 2.34833 -0.00058 0.00220 0.00226 0.00436 2.35269 A41 1.91207 0.00073 -0.00008 0.00269 0.00252 1.91459 A42 1.94316 -0.00019 -0.00051 -0.00172 -0.00224 1.94092 A43 2.03073 -0.00055 -0.00106 -0.00740 -0.00846 2.02226 A44 1.88890 0.00069 -0.00025 0.00166 0.00142 1.89032 A45 1.88871 0.00073 -0.00013 0.00243 0.00231 1.89103 A46 1.89154 0.00080 0.00047 0.00585 0.00641 1.89795 A47 1.89300 0.00068 0.00043 0.00450 0.00503 1.89804 A48 1.86435 -0.00259 0.00070 -0.00735 -0.00688 1.85748 A49 1.86603 0.00068 -0.00006 0.00297 0.00266 1.86870 A50 1.86650 0.00065 0.00000 0.00260 0.00234 1.86884 D1 -0.53398 0.00023 -0.00004 -0.00040 -0.00045 -0.53443 D2 2.93020 0.00045 0.00063 0.00620 0.00683 2.93703 D3 1.18372 0.00075 0.00054 0.00242 0.00292 1.18664 D4 1.58108 -0.00022 0.00054 -0.00019 0.00036 1.58144 D5 -1.23792 0.00000 0.00122 0.00641 0.00763 -1.23029 D6 -2.98440 0.00030 0.00112 0.00263 0.00373 -2.98067 D7 -2.70430 -0.00011 0.00054 0.00249 0.00304 -2.70127 D8 0.75988 0.00011 0.00122 0.00909 0.01031 0.77019 D9 -0.98660 0.00041 0.00112 0.00531 0.00641 -0.98019 D10 0.00632 -0.00002 -0.00018 -0.00090 -0.00108 0.00524 D11 2.10438 -0.00034 0.00027 -0.00212 -0.00183 2.10254 D12 -2.15632 -0.00031 0.00044 -0.00011 0.00033 -2.15598 D13 -2.08877 0.00026 -0.00070 -0.00148 -0.00219 -2.09096 D14 0.00929 -0.00005 -0.00024 -0.00270 -0.00294 0.00635 D15 2.03178 -0.00003 -0.00008 -0.00069 -0.00077 2.03101 D16 2.17109 0.00025 -0.00081 -0.00303 -0.00384 2.16725 D17 -2.01404 -0.00007 -0.00035 -0.00424 -0.00459 -2.01863 D18 0.00845 -0.00005 -0.00019 -0.00223 -0.00243 0.00602 D19 -2.78399 -0.00002 -0.00054 -0.00003 -0.00057 -2.78456 D20 0.55651 -0.00014 0.00006 0.00039 0.00045 0.55695 D21 0.01284 -0.00023 -0.00140 -0.00703 -0.00843 0.00441 D22 -2.92985 -0.00035 -0.00080 -0.00661 -0.00741 -2.93726 D23 1.75512 0.00054 -0.00022 0.00950 0.00926 1.76438 D24 -1.18757 0.00041 0.00038 0.00992 0.01028 -1.17728 D25 2.83686 0.00014 -0.00140 -0.00576 -0.00721 2.82965 D26 -1.10097 -0.00032 -0.00016 -0.00507 -0.00523 -1.10620 D27 0.90684 0.00038 -0.00012 0.00041 0.00024 0.90708 D28 -1.31380 -0.00023 -0.00125 -0.00637 -0.00773 -1.32153 D29 1.03155 -0.00069 -0.00001 -0.00569 -0.00575 1.02581 D30 3.03937 0.00001 0.00003 -0.00021 -0.00028 3.03909 D31 0.81873 0.00002 -0.00080 -0.00435 -0.00514 0.81359 D32 -3.11910 -0.00044 0.00044 -0.00366 -0.00316 -3.12226 D33 -1.11129 0.00026 0.00048 0.00181 0.00231 -1.10898 D34 0.52247 -0.00012 0.00032 0.00282 0.00315 0.52563 D35 -1.59344 0.00028 -0.00020 0.00304 0.00284 -1.59060 D36 2.69265 0.00017 -0.00020 0.00002 -0.00019 2.69246 D37 -2.93653 -0.00038 -0.00038 -0.00430 -0.00467 -2.94120 D38 1.23074 0.00003 -0.00091 -0.00408 -0.00499 1.22576 D39 -0.76636 -0.00009 -0.00091 -0.00710 -0.00801 -0.77437 D40 -1.18082 -0.00097 -0.00033 -0.00341 -0.00371 -1.18453 D41 2.98645 -0.00056 -0.00086 -0.00319 -0.00402 2.98243 D42 0.98935 -0.00068 -0.00086 -0.00621 -0.00705 0.98230 D43 -0.55028 0.00008 -0.00017 -0.00314 -0.00331 -0.55358 D44 2.78719 -0.00001 0.00008 -0.00100 -0.00091 2.78627 D45 2.93063 0.00030 0.00073 0.00422 0.00494 2.93557 D46 -0.01509 0.00021 0.00098 0.00636 0.00734 -0.00776 D47 1.17762 -0.00024 -0.00041 -0.00935 -0.00976 1.16786 D48 -1.76810 -0.00033 -0.00016 -0.00721 -0.00737 -1.77546 D49 1.10671 0.00039 0.00034 0.00379 0.00410 1.11081 D50 -2.82841 -0.00021 0.00154 0.00231 0.00391 -2.82450 D51 -0.90229 -0.00039 0.00047 -0.00178 -0.00127 -0.90356 D52 -1.02491 0.00072 0.00027 0.00422 0.00452 -1.02039 D53 1.32316 0.00012 0.00147 0.00274 0.00432 1.32748 D54 -3.03391 -0.00005 0.00040 -0.00135 -0.00086 -3.03476 D55 3.12487 0.00052 -0.00024 0.00267 0.00236 3.12723 D56 -0.81025 -0.00008 0.00096 0.00118 0.00216 -0.80809 D57 1.11587 -0.00025 -0.00011 -0.00291 -0.00302 1.11286 D58 -0.00193 0.00005 0.00002 0.00154 0.00156 -0.00036 D59 2.95045 0.00006 -0.00002 -0.00034 -0.00036 2.95009 D60 -2.95129 0.00000 0.00040 0.00169 0.00207 -2.94922 D61 0.00108 0.00000 0.00036 -0.00020 0.00016 0.00124 D62 -0.00294 -0.00006 -0.00012 0.00061 0.00049 -0.00245 D63 -1.70259 0.00043 0.00359 0.01690 0.02059 -1.68200 D64 1.90939 0.00052 -0.00021 0.00831 0.00810 1.91749 D65 1.70528 -0.00048 -0.00372 -0.01460 -0.01842 1.68686 D66 0.00563 0.00002 -0.00001 0.00169 0.00168 0.00730 D67 -2.66558 0.00010 -0.00382 -0.00690 -0.01081 -2.67639 D68 -1.91583 -0.00058 -0.00037 -0.00729 -0.00766 -1.92349 D69 2.66771 -0.00009 0.00335 0.00900 0.01244 2.68014 D70 -0.00350 0.00000 -0.00046 0.00041 -0.00005 -0.00355 D71 -1.93327 -0.00037 -0.00241 -0.02814 -0.03059 -1.96386 D72 2.82298 -0.00028 0.00109 -0.01195 -0.01101 2.81197 D73 0.04455 -0.00009 -0.00236 -0.01950 -0.02191 0.02264 D74 1.95057 -0.00020 0.00293 0.02284 0.02582 1.97639 D75 -0.03903 0.00009 0.00308 0.01887 0.02201 -0.01703 D76 -2.82652 0.00034 -0.00064 0.01156 0.01106 -2.81546 D77 -2.09722 0.00041 0.00404 0.03099 0.03503 -2.06219 D78 1.96936 0.00011 0.00521 0.03522 0.04038 2.00974 D79 -0.06710 0.00027 0.00412 0.03086 0.03488 -0.03222 D80 2.09532 -0.00044 -0.00438 -0.03128 -0.03566 2.05966 D81 -1.97042 -0.00019 -0.00550 -0.03588 -0.04132 -2.01174 D82 0.06507 -0.00027 -0.00438 -0.03063 -0.03491 0.03016 Item Value Threshold Converged? Maximum Force 0.005741 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.116257 0.001800 NO RMS Displacement 0.014447 0.001200 NO Predicted change in Energy=-2.136056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105579 -0.435708 0.076524 2 6 0 -0.387466 -1.025920 -1.218984 3 6 0 -0.439436 1.699030 -1.193221 4 6 0 0.080062 1.103914 0.089658 5 1 0 -0.541184 -0.825918 0.891148 6 1 0 1.124819 -0.808958 0.299412 7 1 0 -0.573709 1.458257 0.914600 8 1 0 1.087890 1.507713 0.313094 9 6 0 -1.335057 -0.390429 -1.977219 10 1 0 -1.933529 -0.915528 -2.714571 11 6 0 -1.361651 1.042018 -1.963382 12 1 0 -1.980695 1.558150 -2.690329 13 1 0 -0.285179 2.775395 -1.286717 14 1 0 -0.193154 -2.094226 -1.331082 15 6 0 1.302147 -0.319086 -2.437835 16 1 0 0.945202 -1.070411 -3.112647 17 6 0 1.279018 1.054735 -2.423864 18 1 0 0.893371 1.809351 -3.077957 19 6 0 3.092652 0.385478 -1.169968 20 1 0 4.108833 0.408247 -1.585716 21 1 0 3.023491 0.371221 -0.073007 22 8 0 2.410599 -0.784168 -1.695913 23 8 0 2.368817 1.541640 -1.668343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506581 0.000000 3 C 2.542911 2.725567 0.000000 4 C 1.539890 2.543092 1.506591 0.000000 5 H 1.110936 2.125156 3.275715 2.180043 0.000000 6 H 1.108082 2.153975 3.311322 2.189657 1.768051 7 H 2.179657 3.279939 2.125773 1.110633 2.284527 8 H 2.190385 3.308055 2.153674 1.108465 2.904112 9 C 2.509052 1.369926 2.404709 2.916779 3.007892 10 H 3.489757 2.153898 3.373831 3.999549 3.866247 11 C 2.915073 2.404065 1.369414 2.509450 3.508660 12 H 3.997935 3.373522 2.153290 3.490182 4.536844 13 H 3.510313 3.803294 1.091375 2.195827 4.216408 14 H 2.195741 1.091605 3.803741 3.510164 2.582254 15 C 2.787002 2.200001 2.941933 3.147482 3.838864 16 H 3.358367 2.316018 3.642969 3.966221 4.277791 17 C 3.138522 2.925411 2.209680 2.785266 4.223660 18 H 3.951159 3.624236 2.311012 3.345579 4.975580 19 C 3.339266 3.755751 3.768502 3.343428 4.349764 20 H 4.416033 4.733712 4.744146 4.418351 5.411162 21 H 3.031123 3.860038 3.874251 3.037610 3.881964 22 O 2.928495 2.848697 3.813355 3.490634 3.925259 23 O 3.475157 3.793597 2.852507 2.919001 4.541413 6 7 8 9 10 6 H 0.000000 7 H 2.898917 0.000000 8 H 2.317006 1.767814 0.000000 9 C 3.377752 3.515665 3.836554 0.000000 10 H 4.295224 4.544760 4.916078 1.085167 0.000000 11 C 3.837822 3.012787 3.376309 1.432760 2.173319 12 H 4.917923 3.871059 4.294101 2.173093 2.474247 13 H 4.165512 2.581453 2.460027 3.406094 4.287043 14 H 2.459162 4.219958 4.161532 2.150432 2.516400 15 C 2.786385 4.232801 3.309186 2.678078 3.301806 16 H 3.426772 4.991990 4.289846 2.636504 2.910248 17 C 3.303538 3.839371 2.780766 3.020162 3.779802 18 H 4.279689 4.268033 3.409993 3.319118 3.943143 19 C 2.730957 4.351837 2.734585 4.567088 5.416725 20 H 3.733582 5.411127 3.733684 5.516076 6.287832 21 H 2.266379 3.885469 2.277551 4.816957 5.762433 22 O 2.373851 4.555145 3.322407 3.776785 4.463896 23 O 3.308308 3.916249 2.359664 4.188911 5.063837 11 12 13 14 15 11 C 0.000000 12 H 1.085385 0.000000 13 H 2.149713 2.515270 0.000000 14 H 3.406055 4.287505 4.870692 0.000000 15 C 3.028784 3.790095 3.663399 2.571371 0.000000 16 H 3.332377 3.955826 4.431487 2.349048 1.071107 17 C 2.680548 3.309103 2.588530 3.643819 1.374087 18 H 2.629867 2.910946 2.351757 4.412485 2.259890 19 C 4.571801 5.424528 4.139454 4.119638 2.304301 20 H 5.520008 6.294823 5.000013 4.983403 3.022020 21 H 4.822132 5.770707 4.266198 4.243582 3.005322 22 O 4.199567 5.075311 4.483877 2.937497 1.412592 23 O 3.775322 4.467995 2.951522 4.460601 2.278641 16 17 18 19 20 16 H 0.000000 17 C 2.258783 0.000000 18 H 2.880438 1.070518 0.000000 19 C 3.241166 2.304220 3.241092 0.000000 20 H 3.811366 3.021306 3.811702 1.098175 0.000000 21 H 3.954365 3.006145 3.954157 1.099232 1.862156 22 O 2.058266 2.278586 3.307321 1.452545 2.077979 23 O 3.306887 1.412639 2.058063 1.452249 2.078236 21 22 23 21 H 0.000000 22 O 2.084319 0.000000 23 O 2.084125 2.326347 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695097 -0.746138 1.443096 2 6 0 -1.117942 -1.362714 0.135113 3 6 0 -1.139354 1.362442 0.092938 4 6 0 -0.703272 0.793527 1.418074 5 1 0 -1.393213 -1.109635 2.227113 6 1 0 0.304809 -1.124321 1.734661 7 1 0 -1.400252 1.174645 2.194265 8 1 0 0.294331 1.192250 1.691029 9 6 0 -2.011747 -0.736203 -0.692712 10 1 0 -2.571911 -1.272965 -1.451454 11 6 0 -2.022296 0.696351 -0.714546 12 1 0 -2.591387 1.200923 -1.488886 13 1 0 -0.967241 2.434553 -0.016851 14 1 0 -0.929922 -2.435388 0.060139 15 6 0 0.648648 -0.703338 -0.998193 16 1 0 0.323240 -1.467207 -1.674864 17 6 0 0.640862 0.670580 -1.018295 18 1 0 0.303258 1.412924 -1.711804 19 6 0 2.369584 0.013495 0.356183 20 1 0 3.408667 0.015618 0.000809 21 1 0 2.235827 0.026762 1.447166 22 8 0 1.705984 -1.161558 -0.181192 23 8 0 1.689950 1.164537 -0.211468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8953107 1.0933260 1.0185801 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 383.2288579501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\exo_TS_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003077 -0.002332 0.000693 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.813426100530E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084855 0.000004993 -0.000544081 2 6 -0.016446730 -0.007344488 0.010904369 3 6 -0.016526565 0.006224626 0.011297130 4 6 0.000099910 0.000110682 -0.000658655 5 1 -0.000046177 0.000077838 -0.000196349 6 1 0.000285561 -0.000179429 0.000102299 7 1 -0.000141273 -0.000007113 -0.000151768 8 1 0.000194683 0.000096362 0.000091086 9 6 0.000420893 0.001598917 0.000391411 10 1 0.000090407 -0.000345086 0.000281398 11 6 0.000195635 -0.001608901 0.000170779 12 1 0.000126556 0.000324118 0.000266805 13 1 -0.000234793 -0.000434745 -0.000002198 14 1 -0.000390986 0.000411241 0.000072856 15 6 0.015470074 0.003066021 -0.010762164 16 1 -0.000197114 -0.000187982 -0.000487963 17 6 0.016025931 -0.001930934 -0.010505637 18 1 -0.000180102 0.000209162 -0.000731423 19 6 0.000758188 -0.000151711 0.000834040 20 1 0.000018293 0.000015068 -0.000014729 21 1 0.000037588 0.000017990 -0.000789055 22 8 0.000201152 -0.000967455 0.000368875 23 8 0.000154014 0.001000825 0.000062976 ------------------------------------------------------------------- Cartesian Forces: Max 0.016526565 RMS 0.004861623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019931863 RMS 0.002308203 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.95D-04 DEPred=-2.14D-04 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.4000D+00 3.7909D-01 Trust test= 9.12D-01 RLast= 1.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00337 0.00537 0.00814 0.01333 0.01648 Eigenvalues --- 0.01730 0.01781 0.02144 0.02586 0.02678 Eigenvalues --- 0.02837 0.03273 0.03366 0.04140 0.04517 Eigenvalues --- 0.04805 0.05204 0.06070 0.07063 0.07108 Eigenvalues --- 0.07555 0.07650 0.08012 0.08426 0.08442 Eigenvalues --- 0.10024 0.10564 0.10767 0.11331 0.11531 Eigenvalues --- 0.11751 0.12387 0.12861 0.14912 0.15068 Eigenvalues --- 0.15776 0.19996 0.20263 0.24817 0.25742 Eigenvalues --- 0.27602 0.28663 0.32405 0.33162 0.33534 Eigenvalues --- 0.33941 0.34157 0.34256 0.34271 0.34296 Eigenvalues --- 0.34336 0.34412 0.34945 0.35007 0.35176 Eigenvalues --- 0.37340 0.38440 0.43145 0.46281 0.47619 Eigenvalues --- 0.584791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-7.14464660D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89979 0.18039 -0.08018 Iteration 1 RMS(Cart)= 0.00697366 RMS(Int)= 0.00004208 Iteration 2 RMS(Cart)= 0.00003727 RMS(Int)= 0.00003153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003153 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84702 -0.00017 -0.00019 0.00010 -0.00009 2.84694 R2 2.90997 0.00085 -0.00037 0.00140 0.00102 2.91099 R3 2.09936 -0.00014 -0.00010 -0.00045 -0.00055 2.09881 R4 2.09397 0.00034 -0.00043 0.00160 0.00117 2.09514 R5 2.58878 -0.00006 -0.00040 0.00009 -0.00029 2.58849 R6 2.06283 -0.00048 0.00038 -0.00152 -0.00115 2.06169 R7 4.15740 0.01991 0.00000 0.00000 0.00000 4.15740 R8 2.84705 -0.00028 -0.00019 -0.00036 -0.00055 2.84650 R9 2.58782 0.00015 -0.00024 0.00021 -0.00002 2.58780 R10 2.06240 -0.00046 0.00029 -0.00112 -0.00082 2.06158 R11 4.17569 0.01993 0.00000 0.00000 0.00000 4.17569 R12 2.09879 -0.00003 -0.00018 -0.00011 -0.00029 2.09850 R13 2.09470 0.00023 -0.00039 0.00132 0.00092 2.09562 R14 2.05067 -0.00007 0.00023 -0.00120 -0.00097 2.04970 R15 2.70752 0.00008 0.00129 -0.00376 -0.00244 2.70508 R16 2.05108 -0.00010 0.00026 -0.00132 -0.00106 2.05002 R17 2.02410 0.00050 -0.00001 0.00153 0.00153 2.02562 R18 2.59665 0.00188 0.00306 0.00545 0.00851 2.60516 R19 2.66941 0.00061 0.00056 -0.00017 0.00040 2.66981 R20 2.02299 0.00066 -0.00002 0.00150 0.00149 2.02447 R21 2.66950 0.00046 0.00061 -0.00081 -0.00020 2.66930 R22 2.07525 0.00002 -0.00018 0.00170 0.00152 2.07677 R23 2.07725 -0.00079 0.00035 -0.00215 -0.00180 2.07545 R24 2.74491 0.00101 -0.00031 0.00153 0.00121 2.74612 R25 2.74435 0.00117 -0.00035 0.00189 0.00152 2.74587 A1 1.97534 0.00043 0.00013 0.00011 0.00024 1.97558 A2 1.87803 -0.00023 0.00014 -0.00177 -0.00163 1.87640 A3 1.91987 -0.00011 -0.00037 0.00100 0.00062 1.92049 A4 1.91270 -0.00062 0.00038 -0.00145 -0.00107 1.91163 A5 1.92870 0.00039 -0.00015 0.00118 0.00103 1.92973 A6 1.84387 0.00009 -0.00013 0.00087 0.00074 1.84461 A7 2.11833 -0.00091 0.00014 -0.00151 -0.00136 2.11697 A8 1.99703 0.00043 -0.00056 0.00170 0.00114 1.99817 A9 1.67016 0.00010 0.00045 -0.00671 -0.00625 1.66391 A10 2.11797 0.00042 0.00038 -0.00162 -0.00127 2.11670 A11 1.64642 0.00071 0.00006 0.00464 0.00468 1.65110 A12 1.69192 -0.00068 -0.00033 0.00608 0.00575 1.69767 A13 2.11951 -0.00093 0.00008 -0.00146 -0.00137 2.11814 A14 1.99741 0.00042 -0.00059 0.00175 0.00116 1.99856 A15 1.66182 0.00021 0.00032 -0.00445 -0.00412 1.65770 A16 2.11786 0.00045 0.00046 -0.00165 -0.00121 2.11666 A17 1.64147 0.00080 -0.00007 0.00601 0.00593 1.64740 A18 1.70110 -0.00088 -0.00006 0.00219 0.00212 1.70322 A19 1.97511 0.00047 0.00008 0.00035 0.00043 1.97555 A20 1.91249 -0.00062 0.00029 -0.00100 -0.00072 1.91177 A21 1.92930 0.00037 0.00002 0.00048 0.00050 1.92980 A22 1.87913 -0.00024 0.00031 -0.00278 -0.00247 1.87666 A23 1.91905 -0.00014 -0.00053 0.00168 0.00114 1.92019 A24 1.84342 0.00011 -0.00016 0.00123 0.00107 1.84449 A25 2.13305 -0.00075 0.00102 -0.00378 -0.00276 2.13029 A26 2.06154 0.00068 -0.00026 0.00167 0.00141 2.06294 A27 2.07157 0.00018 -0.00086 0.00287 0.00201 2.07359 A28 2.06304 0.00059 -0.00016 0.00101 0.00084 2.06388 A29 2.13249 -0.00072 0.00106 -0.00368 -0.00261 2.12988 A30 2.07093 0.00023 -0.00090 0.00321 0.00231 2.07325 A31 1.43815 0.00057 -0.00207 -0.00044 -0.00242 1.43572 A32 1.87828 -0.00119 -0.00061 0.00281 0.00219 1.88048 A33 1.77816 0.00084 -0.00010 0.00518 0.00510 1.78327 A34 2.34915 -0.00017 0.00207 -0.00350 -0.00151 2.34764 A35 1.94062 0.00012 -0.00046 0.00130 0.00079 1.94141 A36 1.91457 0.00005 -0.00020 -0.00075 -0.00101 1.91357 A37 1.88628 -0.00160 -0.00015 -0.00355 -0.00369 1.88259 A38 1.42487 0.00090 -0.00247 0.00425 0.00186 1.42673 A39 1.77378 0.00100 -0.00054 0.00857 0.00806 1.78184 A40 2.35269 -0.00027 0.00231 -0.00493 -0.00272 2.34997 A41 1.91459 0.00012 -0.00036 -0.00026 -0.00066 1.91393 A42 1.94092 0.00014 -0.00041 0.00196 0.00147 1.94240 A43 2.02226 0.00002 -0.00048 -0.00236 -0.00283 2.01943 A44 1.89032 0.00005 -0.00045 0.00106 0.00063 1.89095 A45 1.89103 0.00003 -0.00040 0.00108 0.00071 1.89173 A46 1.89795 -0.00029 -0.00006 0.00052 0.00048 1.89843 A47 1.89804 -0.00031 0.00004 -0.00003 0.00002 1.89806 A48 1.85748 0.00056 0.00157 -0.00011 0.00133 1.85881 A49 1.86870 -0.00035 -0.00034 0.00084 0.00039 1.86909 A50 1.86884 -0.00037 -0.00023 0.00069 0.00033 1.86917 D1 -0.53443 0.00057 -0.00001 0.00131 0.00130 -0.53313 D2 2.93703 0.00067 0.00010 0.00615 0.00625 2.94327 D3 1.18664 0.00129 0.00038 0.00228 0.00264 1.18928 D4 1.58144 -0.00010 0.00064 -0.00167 -0.00102 1.58042 D5 -1.23029 0.00000 0.00075 0.00317 0.00393 -1.22636 D6 -2.98067 0.00063 0.00103 -0.00069 0.00032 -2.98035 D7 -2.70127 -0.00017 0.00037 -0.00109 -0.00071 -2.70197 D8 0.77019 -0.00007 0.00049 0.00376 0.00424 0.77443 D9 -0.98019 0.00056 0.00076 -0.00011 0.00064 -0.97956 D10 0.00524 -0.00003 -0.00012 -0.00067 -0.00079 0.00445 D11 2.10254 -0.00046 0.00053 -0.00468 -0.00415 2.09839 D12 -2.15598 -0.00048 0.00051 -0.00350 -0.00299 -2.15897 D13 -2.09096 0.00041 -0.00065 0.00253 0.00187 -2.08909 D14 0.00635 -0.00002 0.00000 -0.00149 -0.00149 0.00485 D15 2.03101 -0.00004 -0.00002 -0.00031 -0.00033 2.03067 D16 2.16725 0.00043 -0.00063 0.00163 0.00100 2.16825 D17 -2.01863 0.00001 0.00002 -0.00238 -0.00236 -2.02100 D18 0.00602 -0.00001 0.00000 -0.00120 -0.00120 0.00482 D19 -2.78456 0.00013 -0.00062 0.00408 0.00345 -2.78111 D20 0.55695 -0.00050 0.00003 -0.00067 -0.00064 0.55632 D21 0.00441 0.00000 -0.00091 -0.00048 -0.00139 0.00302 D22 -2.93726 -0.00063 -0.00026 -0.00522 -0.00548 -2.94273 D23 1.76438 -0.00027 -0.00121 0.00937 0.00816 1.77254 D24 -1.17728 -0.00090 -0.00056 0.00462 0.00407 -1.17322 D25 2.82965 0.00034 -0.00102 0.00046 -0.00059 2.82905 D26 -1.10620 0.00020 0.00033 -0.00302 -0.00268 -1.10888 D27 0.90708 0.00017 -0.00017 -0.00045 -0.00064 0.90644 D28 -1.32153 -0.00045 -0.00079 -0.00133 -0.00217 -1.32370 D29 1.02581 -0.00060 0.00056 -0.00481 -0.00426 1.02155 D30 3.03909 -0.00062 0.00006 -0.00224 -0.00221 3.03687 D31 0.81359 0.00000 -0.00048 -0.00107 -0.00156 0.81203 D32 -3.12226 -0.00015 0.00087 -0.00456 -0.00365 -3.12591 D33 -1.10898 -0.00017 0.00037 -0.00199 -0.00161 -1.11059 D34 0.52563 -0.00052 0.00009 0.00006 0.00015 0.52577 D35 -1.59060 0.00013 -0.00054 0.00303 0.00249 -1.58811 D36 2.69246 0.00020 -0.00024 0.00223 0.00199 2.69445 D37 -2.94120 -0.00063 -0.00001 -0.00462 -0.00463 -2.94583 D38 1.22576 0.00002 -0.00063 -0.00165 -0.00229 1.22347 D39 -0.77437 0.00009 -0.00033 -0.00245 -0.00278 -0.77716 D40 -1.18453 -0.00143 -0.00005 -0.00401 -0.00404 -1.18857 D41 2.98243 -0.00078 -0.00067 -0.00103 -0.00170 2.98073 D42 0.98230 -0.00071 -0.00037 -0.00183 -0.00219 0.98011 D43 -0.55358 0.00047 0.00012 -0.00011 0.00001 -0.55358 D44 2.78627 -0.00016 0.00019 -0.00369 -0.00349 2.78278 D45 2.93557 0.00062 0.00041 0.00426 0.00468 2.94024 D46 -0.00776 -0.00001 0.00049 0.00068 0.00118 -0.00658 D47 1.16786 0.00107 0.00047 -0.00183 -0.00137 1.16649 D48 -1.77546 0.00044 0.00054 -0.00541 -0.00487 -1.78034 D49 1.11081 -0.00016 0.00001 0.00119 0.00117 1.11198 D50 -2.82450 -0.00035 0.00153 -0.00310 -0.00155 -2.82605 D51 -0.90356 -0.00014 0.00071 -0.00109 -0.00035 -0.90392 D52 -1.02039 0.00063 -0.00012 0.00238 0.00225 -1.01814 D53 1.32748 0.00044 0.00140 -0.00192 -0.00047 1.32701 D54 -3.03476 0.00065 0.00058 0.00010 0.00072 -3.03404 D55 3.12723 0.00016 -0.00054 0.00250 0.00192 3.12914 D56 -0.80809 -0.00002 0.00098 -0.00180 -0.00080 -0.80889 D57 1.11286 0.00018 0.00017 0.00022 0.00039 1.11325 D58 -0.00036 0.00000 -0.00013 0.00021 0.00008 -0.00029 D59 2.95009 0.00050 0.00001 0.00287 0.00290 2.95299 D60 -2.94922 -0.00049 0.00029 -0.00359 -0.00332 -2.95254 D61 0.00124 0.00001 0.00043 -0.00093 -0.00050 0.00074 D62 -0.00245 0.00000 -0.00020 0.00114 0.00094 -0.00151 D63 -1.68200 0.00045 0.00242 0.00069 0.00319 -1.67881 D64 1.91749 0.00042 -0.00107 0.00922 0.00815 1.92565 D65 1.68686 -0.00045 -0.00280 0.00185 -0.00103 1.68583 D66 0.00730 0.00000 -0.00019 0.00141 0.00123 0.00853 D67 -2.67639 -0.00004 -0.00368 0.00994 0.00619 -2.67020 D68 -1.92349 -0.00040 0.00031 -0.00592 -0.00561 -1.92910 D69 2.68014 0.00005 0.00293 -0.00636 -0.00336 2.67678 D70 -0.00355 0.00002 -0.00056 0.00217 0.00161 -0.00194 D71 -1.96386 0.00066 0.00006 -0.01372 -0.01361 -1.97747 D72 2.81197 -0.00030 0.00246 -0.01542 -0.01304 2.79893 D73 0.02264 -0.00026 -0.00075 -0.00833 -0.00905 0.01359 D74 1.97639 -0.00105 0.00107 0.00495 0.00599 1.98238 D75 -0.01703 0.00023 0.00164 0.00490 0.00651 -0.01052 D76 -2.81546 0.00032 -0.00191 0.01311 0.01129 -2.80417 D77 -2.06219 0.00003 0.00152 0.00931 0.01085 -2.05134 D78 2.00974 0.00017 0.00246 0.01120 0.01365 2.02338 D79 -0.03222 0.00038 0.00165 0.01103 0.01267 -0.01955 D80 2.05966 -0.00001 -0.00189 -0.00807 -0.00997 2.04969 D81 -2.01174 -0.00017 -0.00272 -0.01031 -0.01302 -2.02477 D82 0.03016 -0.00037 -0.00197 -0.00978 -0.01174 0.01841 Item Value Threshold Converged? Maximum Force 0.003285 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.051148 0.001800 NO RMS Displacement 0.006961 0.001200 NO Predicted change in Energy=-5.704237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101970 -0.437083 0.073839 2 6 0 -0.392160 -1.027470 -1.221121 3 6 0 -0.442747 1.698848 -1.195180 4 6 0 0.076595 1.103080 0.087119 5 1 0 -0.546402 -0.826104 0.887355 6 1 0 1.121158 -0.811747 0.297669 7 1 0 -0.579911 1.456581 0.910044 8 1 0 1.084235 1.507426 0.312821 9 6 0 -1.339263 -0.390046 -1.978062 10 1 0 -1.939904 -0.916693 -2.711783 11 6 0 -1.365325 1.041117 -1.964276 12 1 0 -1.985740 1.559321 -2.687734 13 1 0 -0.292911 2.775519 -1.287255 14 1 0 -0.204065 -2.096435 -1.331621 15 6 0 1.304834 -0.319874 -2.429226 16 1 0 0.949015 -1.071012 -3.106119 17 6 0 1.283399 1.058497 -2.417087 18 1 0 0.899557 1.811243 -3.075670 19 6 0 3.103854 0.386860 -1.172824 20 1 0 4.115918 0.407009 -1.600702 21 1 0 3.050558 0.375701 -0.075894 22 8 0 2.413384 -0.784091 -1.686506 23 8 0 2.375375 1.544152 -1.664104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506533 0.000000 3 C 2.543488 2.726911 0.000000 4 C 1.540430 2.543712 1.506303 0.000000 5 H 1.110645 2.123678 3.274611 2.179508 0.000000 6 H 1.108700 2.154853 3.313229 2.191348 1.768810 7 H 2.179487 3.278356 2.123552 1.110480 2.283043 8 H 2.191592 3.310351 2.154620 1.108953 2.904209 9 C 2.507920 1.369771 2.404188 2.915313 3.004895 10 H 3.486971 2.151710 3.373814 3.997450 3.860551 11 C 2.914095 2.403827 1.369404 2.508226 3.505560 12 H 3.996305 3.373713 2.151282 3.487290 4.532462 13 H 3.511314 3.804859 1.090940 2.196017 4.214840 14 H 2.196002 1.090998 3.805228 3.511196 2.579689 15 C 2.779560 2.200000 2.941453 3.140917 3.831847 16 H 3.351341 2.313843 3.641541 3.960375 4.271310 17 C 3.136439 2.930716 2.209681 2.780182 4.221283 18 H 3.951016 3.628523 2.313149 3.343950 4.975135 19 C 3.353261 3.771574 3.781559 3.356296 4.363483 20 H 4.430390 4.746007 4.755494 4.432763 5.426621 21 H 3.062222 3.890082 3.899577 3.065960 3.912838 22 O 2.926066 2.854276 3.816264 3.488229 3.922609 23 O 3.480533 3.803778 2.861055 2.923306 4.545860 6 7 8 9 10 6 H 0.000000 7 H 2.900680 0.000000 8 H 2.319517 1.768797 0.000000 9 C 3.377936 3.511097 3.836911 0.000000 10 H 4.293939 4.538683 4.916300 1.084654 0.000000 11 C 3.838242 3.008521 3.376827 1.431467 2.173000 12 H 4.918070 3.864055 4.293108 2.172924 2.476555 13 H 4.168939 2.578776 2.462689 3.404830 4.286525 14 H 2.461956 4.217848 4.165540 2.149028 2.511926 15 C 2.776983 4.225964 3.302501 2.683229 3.311247 16 H 3.417986 4.985570 4.284365 2.640539 2.919789 17 C 3.300612 3.834083 2.773735 3.028097 3.791821 18 H 4.278855 4.266207 3.407093 3.326069 3.954313 19 C 2.744102 4.364947 2.746210 4.581841 5.432047 20 H 3.749369 5.427361 3.750145 5.526001 6.297592 21 H 2.296120 3.914163 2.301809 4.845114 5.789897 22 O 2.368030 4.552196 3.318885 3.784525 4.474360 23 O 3.312383 3.920156 2.361488 4.199789 5.076911 11 12 13 14 15 11 C 0.000000 12 H 1.084823 0.000000 13 H 2.148623 2.511206 0.000000 14 H 3.404851 4.286952 4.872966 0.000000 15 C 3.032857 3.798167 3.665835 2.576370 0.000000 16 H 3.334826 3.963141 4.432432 2.351580 1.071915 17 C 2.687207 3.318335 2.590259 3.652996 1.378590 18 H 2.637799 2.922140 2.355895 4.419235 2.263581 19 C 4.585630 5.438160 4.154130 4.139360 2.305318 20 H 5.529765 6.303943 5.014565 5.000189 3.019438 21 H 4.848586 5.795426 4.290141 4.275614 3.011569 22 O 4.205613 5.083929 4.489350 2.949446 1.412804 23 O 3.786289 4.479663 2.962775 4.474141 2.281680 16 17 18 19 20 16 H 0.000000 17 C 2.263048 0.000000 18 H 2.882841 1.071305 0.000000 19 C 3.241350 2.305068 3.241699 0.000000 20 H 3.805273 3.018954 3.806886 1.098981 0.000000 21 H 3.961278 3.011685 3.960586 1.098281 1.860379 22 O 2.059612 2.281610 3.310167 1.453184 2.079592 23 O 3.309531 1.412535 2.059586 1.453053 2.080049 21 22 23 21 H 0.000000 22 O 2.084509 0.000000 23 O 2.084122 2.328661 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697859 -0.756416 1.434993 2 6 0 -1.125019 -1.363507 0.124032 3 6 0 -1.140558 1.363260 0.100705 4 6 0 -0.703361 0.783937 1.420626 5 1 0 -1.396808 -1.122902 2.216459 6 1 0 0.301770 -1.139634 1.723264 7 1 0 -1.401042 1.160066 2.198402 8 1 0 0.295047 1.179723 1.696869 9 6 0 -2.018707 -0.727932 -0.696723 10 1 0 -2.583419 -1.260032 -1.454645 11 6 0 -2.026382 0.703463 -0.708772 12 1 0 -2.597452 1.216397 -1.475335 13 1 0 -0.971325 2.436193 -0.000900 14 1 0 -0.945223 -2.436508 0.042683 15 6 0 0.647554 -0.698488 -0.996563 16 1 0 0.320994 -1.457049 -1.679898 17 6 0 0.643888 0.680040 -1.009094 18 1 0 0.308410 1.425685 -1.701309 19 6 0 2.381113 0.008094 0.348801 20 1 0 3.416156 0.008131 -0.020584 21 1 0 2.265067 0.017042 1.440898 22 8 0 1.705539 -1.163147 -0.183683 23 8 0 1.697438 1.165420 -0.203058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8989073 1.0898512 1.0136489 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 383.0126753907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\exo_TS_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003370 -0.000246 0.000783 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.819051939266E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294130 0.000158194 -0.000335029 2 6 -0.015713228 -0.006883237 0.011170455 3 6 -0.015771455 0.006010801 0.011230691 4 6 0.000360072 -0.000095453 -0.000378080 5 1 -0.000022614 0.000010260 0.000047686 6 1 0.000004679 0.000046181 0.000001160 7 1 -0.000059410 -0.000001245 0.000109000 8 1 -0.000054741 -0.000079154 -0.000011807 9 6 0.000259893 0.001180750 0.000066345 10 1 -0.000137894 -0.000330657 -0.000095833 11 6 0.000238029 -0.001130790 -0.000060296 12 1 -0.000112465 0.000303851 -0.000096120 13 1 -0.000012741 -0.000251159 -0.000031994 14 1 -0.000083853 0.000185269 0.000002932 15 6 0.015403534 0.006974814 -0.010705873 16 1 -0.000044947 0.000254118 -0.000102908 17 6 0.015701154 -0.006166430 -0.010579925 18 1 -0.000057179 -0.000154777 -0.000253541 19 6 0.000543989 -0.000105957 0.000484576 20 1 -0.000412167 0.000026922 -0.000053294 21 1 -0.000206680 -0.000013368 -0.000455038 22 8 -0.000037896 -0.000119356 0.000100974 23 8 -0.000078211 0.000180421 -0.000054083 ------------------------------------------------------------------- Cartesian Forces: Max 0.015771455 RMS 0.004863318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019416389 RMS 0.002211999 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.63D-05 DEPred=-5.70D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 2.4000D+00 1.5276D-01 Trust test= 9.86D-01 RLast= 5.09D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00337 0.00537 0.00821 0.01329 0.01649 Eigenvalues --- 0.01730 0.01781 0.02153 0.02501 0.02830 Eigenvalues --- 0.02921 0.03276 0.03366 0.04098 0.04424 Eigenvalues --- 0.04807 0.05159 0.06285 0.06900 0.07051 Eigenvalues --- 0.07521 0.07630 0.08010 0.08439 0.08456 Eigenvalues --- 0.09692 0.10322 0.10778 0.11034 0.11544 Eigenvalues --- 0.11766 0.12118 0.12885 0.14715 0.14990 Eigenvalues --- 0.15787 0.20000 0.20805 0.24762 0.25746 Eigenvalues --- 0.27596 0.28663 0.32428 0.33309 0.33839 Eigenvalues --- 0.34027 0.34101 0.34257 0.34294 0.34317 Eigenvalues --- 0.34346 0.34435 0.34855 0.35174 0.35660 Eigenvalues --- 0.37469 0.38468 0.43147 0.45772 0.49450 Eigenvalues --- 0.609271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.06846916D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13993 -0.09630 -0.10074 0.05710 Iteration 1 RMS(Cart)= 0.00238020 RMS(Int)= 0.00002135 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00002109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002109 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84694 0.00010 0.00002 -0.00060 -0.00057 2.84637 R2 2.91099 0.00046 0.00041 -0.00102 -0.00060 2.91039 R3 2.09881 0.00004 -0.00001 0.00014 0.00014 2.09895 R4 2.09514 -0.00001 0.00042 -0.00024 0.00018 2.09532 R5 2.58849 0.00038 0.00025 -0.00015 0.00009 2.58858 R6 2.06169 -0.00020 -0.00044 -0.00038 -0.00081 2.06087 R7 4.15740 0.01942 0.00000 0.00000 0.00000 4.15740 R8 2.84650 0.00011 -0.00005 -0.00058 -0.00063 2.84587 R9 2.58780 0.00043 0.00020 0.00008 0.00027 2.58807 R10 2.06158 -0.00025 -0.00036 -0.00051 -0.00087 2.06071 R11 4.17569 0.01927 0.00000 0.00000 0.00000 4.17569 R12 2.09850 0.00012 0.00009 0.00031 0.00040 2.09890 R13 2.09562 -0.00008 0.00035 -0.00042 -0.00007 2.09555 R14 2.04970 0.00030 -0.00020 0.00096 0.00076 2.05046 R15 2.70508 0.00009 -0.00136 -0.00038 -0.00177 2.70331 R16 2.05002 0.00027 -0.00023 0.00089 0.00066 2.05068 R17 2.02562 -0.00010 0.00021 -0.00026 -0.00005 2.02558 R18 2.60516 -0.00197 -0.00041 -0.00028 -0.00068 2.60448 R19 2.66981 0.00002 -0.00025 0.00002 -0.00024 2.66958 R20 2.02447 0.00007 0.00026 0.00016 0.00041 2.02489 R21 2.66930 -0.00005 -0.00034 -0.00027 -0.00061 2.66869 R22 2.07677 -0.00036 0.00016 -0.00100 -0.00084 2.07593 R23 2.07545 -0.00044 -0.00051 -0.00110 -0.00162 2.07383 R24 2.74612 -0.00008 0.00043 0.00003 0.00046 2.74658 R25 2.74587 0.00002 0.00050 0.00029 0.00080 2.74667 A1 1.97558 0.00031 -0.00005 0.00048 0.00042 1.97601 A2 1.87640 -0.00007 -0.00035 0.00043 0.00007 1.87647 A3 1.92049 -0.00009 0.00037 -0.00014 0.00023 1.92072 A4 1.91163 -0.00046 -0.00043 -0.00012 -0.00054 1.91109 A5 1.92973 0.00022 0.00031 -0.00070 -0.00039 1.92934 A6 1.84461 0.00006 0.00014 0.00006 0.00020 1.84481 A7 2.11697 -0.00053 -0.00029 0.00094 0.00066 2.11762 A8 1.99817 0.00030 0.00060 -0.00007 0.00053 1.99870 A9 1.66391 0.00006 -0.00081 -0.00392 -0.00474 1.65916 A10 2.11670 0.00023 -0.00043 0.00000 -0.00042 2.11628 A11 1.65110 0.00045 0.00033 0.00010 0.00044 1.65153 A12 1.69767 -0.00053 0.00077 0.00119 0.00197 1.69964 A13 2.11814 -0.00054 -0.00023 0.00101 0.00078 2.11892 A14 1.99856 0.00030 0.00060 -0.00010 0.00050 1.99906 A15 1.65770 0.00012 -0.00048 -0.00342 -0.00390 1.65380 A16 2.11666 0.00024 -0.00047 0.00015 -0.00031 2.11634 A17 1.64740 0.00051 0.00054 0.00007 0.00063 1.64803 A18 1.70322 -0.00065 0.00017 0.00010 0.00028 1.70350 A19 1.97555 0.00032 0.00000 0.00051 0.00050 1.97605 A20 1.91177 -0.00049 -0.00033 -0.00024 -0.00057 1.91120 A21 1.92980 0.00023 0.00013 -0.00074 -0.00060 1.92920 A22 1.87666 -0.00004 -0.00054 0.00058 0.00005 1.87670 A23 1.92019 -0.00010 0.00052 -0.00017 0.00036 1.92055 A24 1.84449 0.00006 0.00019 0.00007 0.00026 1.84474 A25 2.13029 -0.00040 -0.00117 -0.00099 -0.00216 2.12812 A26 2.06294 0.00039 0.00038 0.00041 0.00079 2.06373 A27 2.07359 0.00008 0.00095 0.00095 0.00190 2.07549 A28 2.06388 0.00036 0.00025 0.00025 0.00050 2.06438 A29 2.12988 -0.00038 -0.00117 -0.00075 -0.00193 2.12795 A30 2.07325 0.00009 0.00101 0.00100 0.00200 2.07525 A31 1.43572 0.00057 0.00166 -0.00122 0.00038 1.43611 A32 1.88048 -0.00090 0.00059 0.00082 0.00141 1.88188 A33 1.78327 0.00024 0.00067 -0.00073 -0.00008 1.78319 A34 2.34764 -0.00021 -0.00188 -0.00077 -0.00259 2.34505 A35 1.94141 -0.00005 0.00054 0.00080 0.00137 1.94277 A36 1.91357 0.00033 -0.00004 0.00042 0.00041 1.91397 A37 1.88259 -0.00103 -0.00041 -0.00047 -0.00089 1.88169 A38 1.42673 0.00067 0.00244 -0.00052 0.00185 1.42858 A39 1.78184 0.00029 0.00136 -0.00043 0.00092 1.78276 A40 2.34997 -0.00024 -0.00214 -0.00088 -0.00295 2.34702 A41 1.91393 0.00035 0.00009 0.00053 0.00065 1.91458 A42 1.94240 -0.00005 0.00056 0.00096 0.00154 1.94394 A43 2.01943 0.00022 0.00018 0.00163 0.00181 2.02124 A44 1.89095 0.00010 0.00037 -0.00071 -0.00035 1.89060 A45 1.89173 0.00004 0.00032 -0.00117 -0.00087 1.89087 A46 1.89843 -0.00013 -0.00007 -0.00055 -0.00063 1.89781 A47 1.89806 -0.00011 -0.00016 -0.00030 -0.00047 1.89759 A48 1.85881 -0.00014 -0.00074 0.00107 0.00042 1.85922 A49 1.86909 -0.00026 0.00022 -0.00098 -0.00068 1.86841 A50 1.86917 -0.00027 0.00014 -0.00099 -0.00076 1.86841 D1 -0.53313 0.00044 0.00020 0.00370 0.00390 -0.52924 D2 2.94327 0.00040 0.00061 0.00095 0.00157 2.94484 D3 1.18928 0.00091 0.00002 0.00152 0.00155 1.19083 D4 1.58042 0.00001 -0.00061 0.00415 0.00353 1.58395 D5 -1.22636 -0.00004 -0.00020 0.00140 0.00120 -1.22516 D6 -2.98035 0.00048 -0.00079 0.00197 0.00119 -2.97916 D7 -2.70197 -0.00001 -0.00045 0.00437 0.00392 -2.69805 D8 0.77443 -0.00006 -0.00004 0.00163 0.00159 0.77602 D9 -0.97956 0.00046 -0.00063 0.00220 0.00158 -0.97798 D10 0.00445 -0.00002 0.00001 -0.00046 -0.00046 0.00400 D11 2.09839 -0.00021 -0.00090 0.00044 -0.00046 2.09793 D12 -2.15897 -0.00029 -0.00079 -0.00004 -0.00084 -2.15981 D13 -2.08909 0.00019 0.00079 -0.00124 -0.00045 -2.08953 D14 0.00485 0.00000 -0.00012 -0.00033 -0.00046 0.00440 D15 2.03067 -0.00008 -0.00001 -0.00082 -0.00083 2.02985 D16 2.16825 0.00027 0.00069 -0.00083 -0.00014 2.16811 D17 -2.02100 0.00008 -0.00022 0.00007 -0.00015 -2.02114 D18 0.00482 -0.00001 -0.00010 -0.00042 -0.00052 0.00431 D19 -2.78111 0.00001 0.00094 -0.00094 0.00000 -2.78111 D20 0.55632 -0.00041 -0.00012 -0.00322 -0.00334 0.55298 D21 0.00302 0.00006 0.00069 0.00200 0.00269 0.00571 D22 -2.94273 -0.00037 -0.00038 -0.00029 -0.00065 -2.94339 D23 1.77254 -0.00025 0.00175 0.00348 0.00522 1.77776 D24 -1.17322 -0.00067 0.00068 0.00119 0.00188 -1.17133 D25 2.82905 0.00029 0.00084 0.00019 0.00106 2.83011 D26 -1.10888 0.00013 -0.00046 -0.00090 -0.00138 -1.11026 D27 0.90644 0.00025 0.00003 -0.00045 -0.00041 0.90603 D28 -1.32370 -0.00017 0.00047 0.00057 0.00107 -1.32262 D29 1.02155 -0.00033 -0.00084 -0.00053 -0.00137 1.02018 D30 3.03687 -0.00021 -0.00034 -0.00008 -0.00040 3.03647 D31 0.81203 0.00006 0.00026 0.00080 0.00108 0.81311 D32 -3.12591 -0.00010 -0.00104 -0.00030 -0.00136 -3.12727 D33 -1.11059 0.00002 -0.00055 0.00015 -0.00039 -1.11098 D34 0.52577 -0.00042 -0.00013 -0.00337 -0.00350 0.52228 D35 -1.58811 0.00003 0.00065 -0.00379 -0.00313 -1.59124 D36 2.69445 0.00004 0.00045 -0.00410 -0.00365 2.69080 D37 -2.94583 -0.00038 -0.00051 0.00006 -0.00045 -2.94628 D38 1.22347 0.00006 0.00027 -0.00036 -0.00009 1.22339 D39 -0.77716 0.00007 0.00007 -0.00067 -0.00060 -0.77775 D40 -1.18857 -0.00100 -0.00043 -0.00149 -0.00193 -1.19049 D41 2.98073 -0.00055 0.00035 -0.00191 -0.00156 2.97917 D42 0.98011 -0.00054 0.00015 -0.00222 -0.00208 0.97803 D43 -0.55358 0.00041 0.00001 0.00430 0.00431 -0.54927 D44 2.78278 -0.00002 -0.00060 0.00122 0.00062 2.78340 D45 2.94024 0.00038 0.00022 0.00067 0.00089 2.94113 D46 -0.00658 -0.00006 -0.00039 -0.00242 -0.00281 -0.00939 D47 1.16649 0.00078 -0.00025 0.00048 0.00022 1.16671 D48 -1.78034 0.00035 -0.00086 -0.00261 -0.00347 -1.78381 D49 1.11198 -0.00012 0.00004 0.00090 0.00096 1.11294 D50 -2.82605 -0.00028 -0.00142 -0.00024 -0.00168 -2.82774 D51 -0.90392 -0.00025 -0.00052 0.00069 0.00016 -0.90376 D52 -1.01814 0.00034 0.00028 0.00036 0.00064 -1.01750 D53 1.32701 0.00017 -0.00118 -0.00078 -0.00201 1.32501 D54 -3.03404 0.00021 -0.00029 0.00015 -0.00016 -3.03420 D55 3.12914 0.00010 0.00059 0.00017 0.00078 3.12993 D56 -0.80889 -0.00006 -0.00087 -0.00097 -0.00186 -0.81075 D57 1.11325 -0.00002 0.00002 -0.00004 -0.00002 1.11322 D58 -0.00029 -0.00001 0.00006 -0.00088 -0.00082 -0.00110 D59 2.95299 0.00036 0.00041 0.00191 0.00232 2.95531 D60 -2.95254 -0.00036 -0.00073 -0.00286 -0.00359 -2.95613 D61 0.00074 0.00001 -0.00038 -0.00007 -0.00046 0.00028 D62 -0.00151 0.00000 0.00026 -0.00002 0.00024 -0.00127 D63 -1.67881 0.00018 -0.00185 0.00160 -0.00030 -1.67911 D64 1.92565 -0.00001 0.00168 -0.00050 0.00117 1.92681 D65 1.68583 -0.00018 0.00236 -0.00131 0.00111 1.68694 D66 0.00853 0.00000 0.00026 0.00031 0.00057 0.00910 D67 -2.67020 -0.00020 0.00378 -0.00179 0.00204 -2.66816 D68 -1.92910 0.00002 -0.00079 0.00022 -0.00057 -1.92966 D69 2.67678 0.00020 -0.00290 0.00184 -0.00110 2.67568 D70 -0.00194 0.00000 0.00063 -0.00026 0.00036 -0.00158 D71 -1.97747 0.00065 -0.00110 -0.00183 -0.00295 -1.98043 D72 2.79893 -0.00005 -0.00327 -0.00038 -0.00360 2.79533 D73 0.01359 -0.00012 -0.00012 -0.00109 -0.00124 0.01236 D74 1.98238 -0.00076 -0.00064 0.00097 0.00036 1.98274 D75 -0.01052 0.00013 -0.00087 0.00151 0.00066 -0.00986 D76 -2.80417 0.00006 0.00263 0.00043 0.00301 -2.80116 D77 -2.05134 0.00018 -0.00054 0.00311 0.00257 -2.04877 D78 2.02338 -0.00006 -0.00096 0.00191 0.00096 2.02434 D79 -0.01955 0.00020 -0.00037 0.00196 0.00160 -0.01794 D80 2.04969 -0.00014 0.00094 -0.00296 -0.00201 2.04768 D81 -2.02477 0.00008 0.00126 -0.00190 -0.00064 -2.02540 D82 0.01841 -0.00020 0.00073 -0.00212 -0.00139 0.01703 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.010277 0.001800 NO RMS Displacement 0.002382 0.001200 NO Predicted change in Energy=-9.327596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103858 -0.437251 0.071234 2 6 0 -0.394104 -1.028141 -1.221677 3 6 0 -0.444193 1.698897 -1.195737 4 6 0 0.078424 1.102593 0.084590 5 1 0 -0.542106 -0.825776 0.886997 6 1 0 1.123932 -0.811474 0.292231 7 1 0 -0.576137 1.455516 0.909592 8 1 0 1.086765 1.506361 0.308003 9 6 0 -1.340436 -0.389675 -1.978789 10 1 0 -1.942627 -0.918414 -2.710329 11 6 0 -1.365995 1.040567 -1.965504 12 1 0 -1.987280 1.560770 -2.687303 13 1 0 -0.295177 2.775203 -1.287965 14 1 0 -0.207816 -2.096985 -1.332153 15 6 0 1.304804 -0.319108 -2.426244 16 1 0 0.949505 -1.068338 -3.105481 17 6 0 1.284128 1.058919 -2.414763 18 1 0 0.901061 1.809493 -3.076624 19 6 0 3.103367 0.387182 -1.169820 20 1 0 4.114377 0.406765 -1.599074 21 1 0 3.049788 0.376717 -0.073754 22 8 0 2.412008 -0.784101 -1.682238 23 8 0 2.375276 1.545075 -1.661509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506232 0.000000 3 C 2.543364 2.727621 0.000000 4 C 1.540112 2.543549 1.505969 0.000000 5 H 1.110716 2.123526 3.274346 2.178880 0.000000 6 H 1.108798 2.154831 3.312857 2.190856 1.769076 7 H 2.178945 3.277803 2.123454 1.110690 2.281657 8 H 2.190843 3.310075 2.154562 1.108916 2.902984 9 C 2.508155 1.369818 2.403863 2.915057 3.006700 10 H 3.486647 2.150825 3.374849 3.997585 3.861450 11 C 2.914227 2.403623 1.369547 2.508601 3.506963 12 H 3.996808 3.374719 2.150574 3.487184 4.534286 13 H 3.510913 3.805208 1.090480 2.195702 4.214081 14 H 2.195758 1.090567 3.805680 3.510896 2.579215 15 C 2.773738 2.200000 2.940320 3.135208 3.826925 16 H 3.347373 2.314221 3.639657 3.955790 4.268913 17 C 3.132370 2.931849 2.209681 2.775319 4.217679 18 H 3.948721 3.629111 2.315097 3.342112 4.973697 19 C 3.349173 3.773345 3.782386 3.351961 4.357893 20 H 4.425670 4.746345 4.755296 4.428072 5.420566 21 H 3.059750 3.892525 3.900629 3.062838 3.907779 22 O 2.919336 2.854109 3.815736 3.482371 3.915290 23 O 3.477262 3.805832 2.861819 2.918935 4.541688 6 7 8 9 10 6 H 0.000000 7 H 2.900105 0.000000 8 H 2.318186 1.769107 0.000000 9 C 3.377655 3.511642 3.836102 0.000000 10 H 4.293085 4.539456 4.916002 1.085057 0.000000 11 C 3.837598 3.010355 3.376660 1.430532 2.173678 12 H 4.917805 3.865237 4.292386 2.173623 2.479693 13 H 4.168349 2.578715 2.463095 3.403859 4.287192 14 H 2.462664 4.216793 4.165352 2.148458 2.509575 15 C 2.768618 4.220786 3.294842 2.683746 3.314465 16 H 3.411868 4.981790 4.277825 2.640804 2.922850 17 C 3.294214 3.830041 2.766335 3.029329 3.795939 18 H 4.274146 4.265833 3.403245 3.326543 3.957551 19 C 2.737249 4.359363 2.739198 4.583156 5.435053 20 H 3.742179 5.421642 3.743325 5.525711 6.299070 21 H 2.292306 3.908722 2.296800 4.846709 5.792504 22 O 2.357630 4.545600 3.311124 3.784752 4.476366 23 O 3.307005 3.915280 2.353876 4.201242 5.080658 11 12 13 14 15 11 C 0.000000 12 H 1.085173 0.000000 13 H 2.148179 2.509225 0.000000 14 H 3.403931 4.287435 4.873172 0.000000 15 C 3.032188 3.799988 3.664748 2.577964 0.000000 16 H 3.332952 3.963810 4.430057 2.354187 1.071889 17 C 2.687996 3.320880 2.590272 3.654814 1.378230 18 H 2.639200 2.925055 2.358577 4.419656 2.262067 19 C 4.586417 5.440106 4.155323 4.142628 2.304837 20 H 5.529055 6.304458 5.015023 5.002136 3.017416 21 H 4.849594 5.796954 4.291368 4.279574 3.010540 22 O 4.205111 5.085500 4.489203 2.951220 1.412679 23 O 3.787354 4.481561 2.963793 4.477213 2.281646 16 17 18 19 20 16 H 0.000000 17 C 2.261478 0.000000 18 H 2.878383 1.071523 0.000000 19 C 3.241055 2.304505 3.241762 0.000000 20 H 3.802841 3.016780 3.804760 1.098537 0.000000 21 H 3.961154 3.010528 3.960695 1.097425 1.860337 22 O 2.060418 2.281540 3.309683 1.453428 2.079216 23 O 3.308746 1.412212 2.060528 1.453475 2.079452 21 22 23 21 H 0.000000 22 O 2.083623 0.000000 23 O 2.083505 2.329558 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692733 -0.759980 1.431598 2 6 0 -1.127285 -1.363852 0.121927 3 6 0 -1.140620 1.363688 0.105651 4 6 0 -0.697348 0.780090 1.421275 5 1 0 -1.387804 -1.127529 2.216119 6 1 0 0.308366 -1.144186 1.713764 7 1 0 -1.391152 1.154092 2.203830 8 1 0 0.302773 1.173909 1.693962 9 6 0 -2.021684 -0.724575 -0.695250 10 1 0 -2.590199 -1.256405 -1.451091 11 6 0 -2.027951 0.705916 -0.704066 12 1 0 -2.601411 1.223215 -1.466395 13 1 0 -0.971753 2.436414 0.006213 14 1 0 -0.950170 -2.436610 0.037327 15 6 0 0.644833 -0.695620 -0.997476 16 1 0 0.316867 -1.450349 -1.684329 17 6 0 0.642811 0.682575 -1.007070 18 1 0 0.307120 1.427976 -1.699783 19 6 0 2.381515 0.005966 0.345649 20 1 0 3.414708 0.005722 -0.027573 21 1 0 2.267798 0.012868 1.437145 22 8 0 1.702988 -1.163774 -0.187043 23 8 0 1.697715 1.165729 -0.202035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9008615 1.0906331 1.0136952 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 383.0838126214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\exo_TS_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001270 -0.000889 0.000302 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.820174184446E-02 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118434 -0.000012859 -0.000003369 2 6 -0.015506133 -0.006579369 0.010983436 3 6 -0.015551682 0.005734577 0.010887404 4 6 0.000125548 0.000038266 -0.000005807 5 1 0.000002754 -0.000036951 0.000048617 6 1 -0.000045776 -0.000032254 0.000048011 7 1 0.000000974 0.000027130 0.000063474 8 1 -0.000061525 0.000035519 0.000043143 9 6 0.000051895 0.000372371 0.000007716 10 1 -0.000066955 -0.000098236 -0.000094474 11 6 0.000075263 -0.000304159 0.000061024 12 1 -0.000040889 0.000086619 -0.000093926 13 1 -0.000006708 -0.000017330 -0.000007271 14 1 -0.000035895 -0.000024611 0.000010615 15 6 0.015411499 0.006491207 -0.011019949 16 1 -0.000043757 0.000097589 -0.000017261 17 6 0.015470190 -0.005712330 -0.010956172 18 1 -0.000031284 -0.000062917 -0.000060464 19 6 0.000381986 -0.000048684 0.000151965 20 1 -0.000169653 0.000013234 -0.000046514 21 1 -0.000116427 -0.000004504 -0.000048655 22 8 0.000027343 -0.000007448 0.000051952 23 8 0.000010797 0.000045140 -0.000003496 ------------------------------------------------------------------- Cartesian Forces: Max 0.015551682 RMS 0.004802336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019586737 RMS 0.002224790 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.12D-05 DEPred=-9.33D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 2.4000D+00 6.0130D-02 Trust test= 1.20D+00 RLast= 2.00D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00337 0.00536 0.00847 0.01337 0.01647 Eigenvalues --- 0.01736 0.01784 0.02158 0.02495 0.02819 Eigenvalues --- 0.02919 0.03279 0.03365 0.03844 0.04296 Eigenvalues --- 0.04807 0.05254 0.06346 0.06519 0.07053 Eigenvalues --- 0.07524 0.07632 0.08011 0.08442 0.08478 Eigenvalues --- 0.09300 0.10172 0.10803 0.11318 0.11544 Eigenvalues --- 0.11766 0.11989 0.12948 0.14592 0.15019 Eigenvalues --- 0.15793 0.20007 0.21038 0.25524 0.25792 Eigenvalues --- 0.27702 0.28728 0.32449 0.32942 0.33767 Eigenvalues --- 0.33853 0.34098 0.34255 0.34281 0.34297 Eigenvalues --- 0.34340 0.34457 0.34800 0.35175 0.35369 Eigenvalues --- 0.37482 0.38473 0.43112 0.45277 0.49895 Eigenvalues --- 0.606991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.52299446D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06582 -0.04935 -0.02799 -0.00897 0.02048 Iteration 1 RMS(Cart)= 0.00052966 RMS(Int)= 0.00000867 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000866 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84637 0.00038 -0.00012 0.00033 0.00021 2.84658 R2 2.91039 0.00079 0.00008 0.00023 0.00031 2.91070 R3 2.09895 0.00005 0.00002 0.00013 0.00016 2.09911 R4 2.09532 -0.00002 0.00007 -0.00014 -0.00006 2.09526 R5 2.58858 0.00044 0.00011 0.00018 0.00029 2.58887 R6 2.06087 0.00002 -0.00018 0.00011 -0.00007 2.06081 R7 4.15740 0.01959 0.00000 0.00000 0.00000 4.15740 R8 2.84587 0.00039 -0.00015 0.00031 0.00017 2.84604 R9 2.58807 0.00037 0.00012 -0.00013 0.00000 2.58806 R10 2.06071 -0.00002 -0.00020 0.00003 -0.00016 2.06054 R11 4.17569 0.01939 0.00000 0.00000 0.00000 4.17569 R12 2.09890 0.00006 0.00007 0.00014 0.00020 2.09910 R13 2.09555 -0.00003 0.00004 -0.00016 -0.00012 2.09543 R14 2.05046 0.00015 0.00011 0.00038 0.00049 2.05095 R15 2.70331 0.00055 -0.00062 -0.00017 -0.00080 2.70252 R16 2.05068 0.00013 0.00010 0.00032 0.00041 2.05109 R17 2.02558 -0.00004 0.00001 -0.00011 -0.00010 2.02548 R18 2.60448 -0.00145 0.00009 -0.00002 0.00007 2.60455 R19 2.66958 0.00012 -0.00003 0.00016 0.00013 2.66970 R20 2.02489 0.00000 0.00010 -0.00003 0.00007 2.02496 R21 2.66869 0.00009 -0.00004 0.00007 0.00003 2.66873 R22 2.07593 -0.00014 -0.00023 -0.00030 -0.00052 2.07541 R23 2.07383 -0.00004 -0.00024 0.00000 -0.00025 2.07359 R24 2.74658 -0.00003 0.00018 0.00004 0.00022 2.74680 R25 2.74667 0.00002 0.00022 0.00014 0.00036 2.74703 A1 1.97601 0.00029 0.00001 -0.00009 -0.00007 1.97593 A2 1.87647 -0.00008 -0.00009 0.00002 -0.00007 1.87640 A3 1.92072 -0.00010 0.00014 0.00014 0.00029 1.92101 A4 1.91109 -0.00037 -0.00016 0.00007 -0.00010 1.91099 A5 1.92934 0.00022 0.00010 0.00032 0.00043 1.92977 A6 1.84481 0.00002 -0.00002 -0.00050 -0.00052 1.84429 A7 2.11762 -0.00057 -0.00001 0.00015 0.00014 2.11776 A8 1.99870 0.00027 0.00024 -0.00013 0.00011 1.99881 A9 1.65916 0.00041 -0.00002 -0.00015 -0.00017 1.65899 A10 2.11628 0.00026 -0.00012 -0.00011 -0.00022 2.11605 A11 1.65153 0.00027 -0.00029 -0.00026 -0.00054 1.65100 A12 1.69964 -0.00059 -0.00005 0.00072 0.00068 1.70032 A13 2.11892 -0.00057 0.00003 0.00021 0.00024 2.11916 A14 1.99906 0.00027 0.00022 -0.00015 0.00008 1.99914 A15 1.65380 0.00045 0.00003 0.00011 0.00014 1.65394 A16 2.11634 0.00026 -0.00012 -0.00012 -0.00023 2.11611 A17 1.64803 0.00031 -0.00029 -0.00010 -0.00039 1.64764 A18 1.70350 -0.00067 -0.00016 0.00015 0.00000 1.70350 A19 1.97605 0.00029 0.00002 -0.00010 -0.00008 1.97596 A20 1.91120 -0.00039 -0.00015 -0.00004 -0.00019 1.91101 A21 1.92920 0.00023 0.00007 0.00042 0.00050 1.92969 A22 1.87670 -0.00007 -0.00008 0.00011 0.00003 1.87674 A23 1.92055 -0.00011 0.00016 0.00008 0.00023 1.92078 A24 1.84474 0.00002 -0.00003 -0.00051 -0.00054 1.84420 A25 2.12812 -0.00021 -0.00052 -0.00009 -0.00061 2.12751 A26 2.06373 0.00036 0.00014 0.00004 0.00018 2.06391 A27 2.07549 -0.00008 0.00046 0.00004 0.00050 2.07598 A28 2.06438 0.00038 0.00011 0.00002 0.00013 2.06452 A29 2.12795 -0.00023 -0.00051 -0.00011 -0.00063 2.12732 A30 2.07525 -0.00008 0.00046 0.00002 0.00048 2.07572 A31 1.43611 0.00053 0.00121 -0.00070 0.00049 1.43660 A32 1.88188 -0.00098 0.00008 0.00029 0.00037 1.88225 A33 1.78319 0.00039 -0.00005 0.00001 -0.00004 1.78314 A34 2.34505 -0.00006 -0.00098 -0.00026 -0.00122 2.34383 A35 1.94277 -0.00007 0.00036 0.00049 0.00086 1.94363 A36 1.91397 0.00020 0.00001 -0.00003 -0.00001 1.91397 A37 1.88169 -0.00100 -0.00009 -0.00029 -0.00038 1.88132 A38 1.42858 0.00055 0.00134 -0.00027 0.00105 1.42963 A39 1.78276 0.00040 0.00013 0.00013 0.00026 1.78301 A40 2.34702 -0.00007 -0.00099 -0.00021 -0.00117 2.34585 A41 1.91458 0.00021 0.00003 0.00000 0.00004 1.91462 A42 1.94394 -0.00008 0.00031 0.00044 0.00075 1.94469 A43 2.02124 0.00011 0.00051 0.00089 0.00140 2.02265 A44 1.89060 0.00013 0.00005 -0.00020 -0.00015 1.89044 A45 1.89087 0.00011 -0.00003 -0.00041 -0.00044 1.89042 A46 1.89781 -0.00009 -0.00026 -0.00015 -0.00041 1.89740 A47 1.89759 -0.00008 -0.00023 -0.00011 -0.00035 1.89724 A48 1.85922 -0.00022 -0.00010 -0.00010 -0.00016 1.85907 A49 1.86841 -0.00009 -0.00005 0.00008 0.00007 1.86847 A50 1.86841 -0.00010 -0.00007 0.00007 0.00004 1.86845 D1 -0.52924 0.00031 0.00030 0.00038 0.00068 -0.52856 D2 2.94484 0.00037 -0.00007 0.00072 0.00065 2.94549 D3 1.19083 0.00079 -0.00006 0.00001 -0.00004 1.19079 D4 1.58395 -0.00003 0.00004 0.00042 0.00046 1.58441 D5 -1.22516 0.00003 -0.00033 0.00076 0.00043 -1.22473 D6 -2.97916 0.00044 -0.00032 0.00005 -0.00026 -2.97942 D7 -2.69805 -0.00011 0.00004 -0.00009 -0.00005 -2.69810 D8 0.77602 -0.00005 -0.00033 0.00025 -0.00008 0.77594 D9 -0.97798 0.00036 -0.00032 -0.00046 -0.00077 -0.97875 D10 0.00400 -0.00001 0.00003 -0.00014 -0.00011 0.00389 D11 2.09793 -0.00018 -0.00017 -0.00009 -0.00026 2.09767 D12 -2.15981 -0.00025 -0.00025 -0.00049 -0.00074 -2.16055 D13 -2.08953 0.00017 0.00025 -0.00015 0.00010 -2.08944 D14 0.00440 0.00000 0.00006 -0.00010 -0.00005 0.00435 D15 2.02985 -0.00008 -0.00003 -0.00050 -0.00053 2.02932 D16 2.16811 0.00024 0.00031 0.00023 0.00054 2.16865 D17 -2.02114 0.00008 0.00012 0.00028 0.00039 -2.02075 D18 0.00431 0.00000 0.00004 -0.00012 -0.00009 0.00422 D19 -2.78111 0.00010 0.00024 -0.00035 -0.00012 -2.78123 D20 0.55298 -0.00028 -0.00025 -0.00030 -0.00055 0.55243 D21 0.00571 0.00003 0.00070 -0.00071 -0.00001 0.00569 D22 -2.94339 -0.00036 0.00021 -0.00066 -0.00045 -2.94383 D23 1.77776 -0.00045 0.00044 -0.00004 0.00040 1.77816 D24 -1.17133 -0.00084 -0.00005 0.00002 -0.00003 -1.17136 D25 2.83011 0.00025 0.00059 0.00023 0.00083 2.83095 D26 -1.11026 0.00023 -0.00002 -0.00023 -0.00026 -1.11052 D27 0.90603 0.00026 0.00000 -0.00014 -0.00014 0.90589 D28 -1.32262 -0.00022 0.00052 0.00032 0.00086 -1.32176 D29 1.02018 -0.00024 -0.00009 -0.00014 -0.00022 1.01996 D30 3.03647 -0.00022 -0.00007 -0.00005 -0.00011 3.03637 D31 0.81311 0.00000 0.00036 0.00028 0.00064 0.81375 D32 -3.12727 -0.00002 -0.00026 -0.00018 -0.00044 -3.12771 D33 -1.11098 0.00000 -0.00023 -0.00009 -0.00033 -1.11131 D34 0.52228 -0.00029 -0.00037 -0.00007 -0.00043 0.52184 D35 -1.59124 0.00007 -0.00013 -0.00003 -0.00016 -1.59141 D36 2.69080 0.00014 -0.00014 0.00047 0.00033 2.69114 D37 -2.94628 -0.00037 0.00007 -0.00025 -0.00018 -2.94646 D38 1.22339 -0.00001 0.00030 -0.00022 0.00009 1.22347 D39 -0.77775 0.00006 0.00030 0.00029 0.00058 -0.77717 D40 -1.19049 -0.00085 -0.00004 -0.00006 -0.00011 -1.19060 D41 2.97917 -0.00049 0.00019 -0.00002 0.00016 2.97933 D42 0.97803 -0.00042 0.00018 0.00048 0.00066 0.97869 D43 -0.54927 0.00027 0.00038 0.00011 0.00049 -0.54878 D44 2.78340 -0.00012 -0.00003 0.00058 0.00054 2.78394 D45 2.94113 0.00037 -0.00015 0.00031 0.00015 2.94128 D46 -0.00939 -0.00002 -0.00056 0.00077 0.00021 -0.00918 D47 1.16671 0.00091 0.00023 0.00022 0.00045 1.16716 D48 -1.78381 0.00052 -0.00017 0.00068 0.00051 -1.78330 D49 1.11294 -0.00024 -0.00007 -0.00001 -0.00007 1.11287 D50 -2.82774 -0.00025 -0.00067 -0.00034 -0.00103 -2.82876 D51 -0.90376 -0.00026 -0.00013 0.00005 -0.00009 -0.90385 D52 -1.01750 0.00023 -0.00006 -0.00022 -0.00028 -1.01779 D53 1.32501 0.00022 -0.00066 -0.00056 -0.00124 1.32377 D54 -3.03420 0.00021 -0.00012 -0.00017 -0.00030 -3.03450 D55 3.12993 0.00002 0.00013 -0.00011 0.00003 3.12996 D56 -0.81075 0.00001 -0.00047 -0.00045 -0.00092 -0.81167 D57 1.11322 0.00000 0.00007 -0.00006 0.00002 1.11324 D58 -0.00110 0.00001 -0.00008 0.00005 -0.00003 -0.00113 D59 2.95531 0.00036 0.00021 -0.00042 -0.00021 2.95510 D60 -2.95613 -0.00035 -0.00044 0.00012 -0.00033 -2.95645 D61 0.00028 0.00001 -0.00015 -0.00035 -0.00050 -0.00022 D62 -0.00127 0.00000 0.00006 0.00014 0.00020 -0.00107 D63 -1.67911 0.00024 -0.00135 0.00091 -0.00045 -1.67957 D64 1.92681 0.00006 0.00018 0.00015 0.00033 1.92714 D65 1.68694 -0.00025 0.00145 -0.00071 0.00076 1.68770 D66 0.00910 -0.00001 0.00004 0.00006 0.00011 0.00920 D67 -2.66816 -0.00018 0.00158 -0.00070 0.00089 -2.66727 D68 -1.92966 -0.00006 0.00007 -0.00001 0.00007 -1.92959 D69 2.67568 0.00018 -0.00134 0.00077 -0.00059 2.67509 D70 -0.00158 0.00000 0.00020 0.00000 0.00020 -0.00138 D71 -1.98043 0.00069 0.00070 -0.00074 -0.00004 -1.98047 D72 2.79533 -0.00002 -0.00067 -0.00007 -0.00072 2.79461 D73 0.01236 -0.00014 0.00077 -0.00042 0.00035 0.01271 D74 1.98274 -0.00072 -0.00111 0.00016 -0.00095 1.98179 D75 -0.00986 0.00014 -0.00109 0.00042 -0.00066 -0.01052 D76 -2.80116 0.00002 0.00046 -0.00001 0.00044 -2.80073 D77 -2.04877 0.00015 -0.00134 0.00128 -0.00007 -2.04884 D78 2.02434 -0.00002 -0.00184 0.00039 -0.00144 2.02290 D79 -0.01794 0.00023 -0.00140 0.00066 -0.00074 -0.01869 D80 2.04768 -0.00013 0.00151 -0.00114 0.00037 2.04805 D81 -2.02540 0.00003 0.00197 -0.00037 0.00160 -2.02381 D82 0.01703 -0.00023 0.00151 -0.00066 0.00086 0.01788 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002767 0.001800 NO RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-1.003620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104200 -0.437498 0.071446 2 6 0 -0.394151 -1.028306 -1.221484 3 6 0 -0.444061 1.698760 -1.195533 4 6 0 0.078781 1.102511 0.084833 5 1 0 -0.541804 -0.825960 0.887320 6 1 0 1.123994 -0.812178 0.292793 7 1 0 -0.575883 1.455260 0.909973 8 1 0 1.086765 1.506746 0.308694 9 6 0 -1.340179 -0.389431 -1.978909 10 1 0 -1.942362 -0.918687 -2.710463 11 6 0 -1.365581 1.040393 -1.965602 12 1 0 -1.986386 1.561242 -2.687676 13 1 0 -0.295292 2.775005 -1.287837 14 1 0 -0.208554 -2.097238 -1.331923 15 6 0 1.304583 -0.318994 -2.426133 16 1 0 0.949105 -1.067355 -3.106149 17 6 0 1.284082 1.059076 -2.414966 18 1 0 0.900959 1.808685 -3.077950 19 6 0 3.103344 0.387375 -1.169661 20 1 0 4.114064 0.406818 -1.598894 21 1 0 3.048324 0.377215 -0.073793 22 8 0 2.411911 -0.783969 -1.682175 23 8 0 2.375564 1.545331 -1.662229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506345 0.000000 3 C 2.543507 2.727646 0.000000 4 C 1.540277 2.543719 1.506059 0.000000 5 H 1.110799 2.123629 3.274453 2.179016 0.000000 6 H 1.108765 2.155113 3.313416 2.191290 1.768767 7 H 2.179030 3.277840 2.123635 1.110798 2.281587 8 H 2.191303 3.310747 2.154761 1.108852 2.903199 9 C 2.508486 1.369973 2.403590 2.915196 3.007197 10 H 3.486973 2.150822 3.375047 3.997991 3.861892 11 C 2.914444 2.403519 1.369545 2.508849 3.507285 12 H 3.997283 3.375010 2.150388 3.487428 4.534992 13 H 3.511043 3.805175 1.090393 2.195767 4.214147 14 H 2.195905 1.090531 3.805741 3.511147 2.579195 15 C 2.773601 2.200000 2.939976 3.134998 3.826895 16 H 3.347790 2.314698 3.639060 3.955774 4.269529 17 C 3.132746 2.932240 2.209681 2.775541 4.218093 18 H 3.949540 3.629366 2.316173 3.343330 4.974565 19 C 3.348974 3.773501 3.782126 3.351590 4.357804 20 H 4.425145 4.746158 4.754820 4.427464 5.420157 21 H 3.058221 3.891442 3.898914 3.060948 3.906455 22 O 2.919033 2.854106 3.815408 3.482042 3.915162 23 O 3.477979 3.806467 2.862102 2.919508 4.542495 6 7 8 9 10 6 H 0.000000 7 H 2.900305 0.000000 8 H 2.319278 1.768781 0.000000 9 C 3.378091 3.511790 3.836492 0.000000 10 H 4.293418 4.539873 4.916670 1.085314 0.000000 11 C 3.838014 3.010759 3.376967 1.430111 2.173818 12 H 4.918413 3.865725 4.292489 2.173720 2.480424 13 H 4.169011 2.578920 2.463225 3.403385 4.287198 14 H 2.463081 4.216785 4.166315 2.148435 2.509073 15 C 2.769188 4.220631 3.295459 2.683232 3.314080 16 H 3.412992 4.981808 4.278563 2.640279 2.922200 17 C 3.295327 3.830358 2.767248 3.029037 3.795893 18 H 4.275580 4.267259 3.405151 3.326005 3.957029 19 C 2.737795 4.359124 2.739546 4.582926 5.434981 20 H 3.742318 5.421185 3.743430 5.525142 6.298638 21 H 2.291743 3.907026 2.295615 4.845222 5.791229 22 O 2.357970 4.545359 3.311638 3.784427 4.476071 23 O 3.308533 3.916041 2.355213 4.201231 5.080813 11 12 13 14 15 11 C 0.000000 12 H 1.085391 0.000000 13 H 2.147968 2.508500 0.000000 14 H 3.403673 4.287567 4.873215 0.000000 15 C 3.031467 3.799233 3.664444 2.578571 0.000000 16 H 3.331849 3.962544 4.429280 2.355570 1.071835 17 C 2.687562 3.320016 2.590223 3.655580 1.378268 18 H 2.639090 2.924091 2.359936 4.419940 2.261592 19 C 4.585983 5.439457 4.155174 4.143465 2.305042 20 H 5.528326 6.303462 5.014727 5.002659 3.017335 21 H 4.847814 5.795051 4.289880 4.279377 3.009791 22 O 4.204530 5.084886 4.488959 2.951980 1.412746 23 O 3.787237 4.480894 2.964075 4.478290 2.281723 16 17 18 19 20 16 H 0.000000 17 C 2.260897 0.000000 18 H 2.876582 1.071562 0.000000 19 C 3.241446 2.304708 3.242251 0.000000 20 H 3.802889 3.016655 3.804850 1.098259 0.000000 21 H 3.960895 3.009746 3.960460 1.097295 1.860809 22 O 2.061022 2.281621 3.309535 1.453546 2.078998 23 O 3.308447 1.412229 2.061088 1.453668 2.079088 21 22 23 21 H 0.000000 22 O 2.083330 0.000000 23 O 2.083322 2.329670 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692757 -0.761481 1.431062 2 6 0 -1.127743 -1.363907 0.120739 3 6 0 -1.140295 1.363676 0.107112 4 6 0 -0.697015 0.778765 1.422253 5 1 0 -1.388006 -1.129568 2.215291 6 1 0 0.307934 -1.146629 1.713263 7 1 0 -1.390900 1.151996 2.205257 8 1 0 0.302801 1.172577 1.695807 9 6 0 -2.021620 -0.723243 -0.696181 10 1 0 -2.590202 -1.254736 -1.452578 11 6 0 -2.027420 0.706837 -0.703582 12 1 0 -2.600213 1.225633 -1.465706 13 1 0 -0.971427 2.436402 0.008630 14 1 0 -0.951554 -2.436700 0.035117 15 6 0 0.644431 -0.694708 -0.997998 16 1 0 0.316220 -1.447842 -1.686400 17 6 0 0.642907 0.683532 -1.006568 18 1 0 0.307419 1.428695 -1.699695 19 6 0 2.381376 0.005275 0.345975 20 1 0 3.414301 0.005026 -0.027173 21 1 0 2.266166 0.011472 1.437187 22 8 0 1.702556 -1.163863 -0.187988 23 8 0 1.698229 1.165764 -0.201497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9005420 1.0906567 1.0138043 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 383.0794006930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\exo_TS_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000474 0.000011 0.000104 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.820284049826E-02 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026598 0.000029808 -0.000017273 2 6 -0.015462797 -0.006443542 0.010955477 3 6 -0.015383034 0.005701882 0.010932717 4 6 0.000024744 -0.000023851 0.000001908 5 1 0.000006637 -0.000012665 0.000016948 6 1 -0.000032703 0.000001986 0.000002081 7 1 0.000008952 0.000008533 0.000017538 8 1 -0.000033819 -0.000000082 0.000001526 9 6 0.000032391 -0.000012662 0.000020860 10 1 -0.000014241 -0.000012673 -0.000027252 11 6 -0.000017247 -0.000032480 -0.000020637 12 1 -0.000018093 0.000010011 -0.000036841 13 1 0.000013284 0.000026981 0.000006243 14 1 -0.000010393 -0.000025113 0.000012933 15 6 0.015457124 0.006473425 -0.010974795 16 1 -0.000014590 0.000015965 0.000023147 17 6 0.015469969 -0.005690750 -0.010924867 18 1 -0.000002761 -0.000015690 0.000014409 19 6 0.000095867 -0.000021186 0.000015918 20 1 -0.000037367 0.000003577 -0.000026987 21 1 -0.000042815 -0.000000531 0.000012045 22 8 -0.000025535 -0.000004648 0.000004429 23 8 -0.000040172 0.000023703 -0.000009527 ------------------------------------------------------------------- Cartesian Forces: Max 0.015469969 RMS 0.004787783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019536479 RMS 0.002217511 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.10D-06 DEPred=-1.00D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.07D-03 DXNew= 2.4000D+00 1.8207D-02 Trust test= 1.09D+00 RLast= 6.07D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00337 0.00537 0.00871 0.01334 0.01643 Eigenvalues --- 0.01734 0.01784 0.02161 0.02599 0.02797 Eigenvalues --- 0.02957 0.03281 0.03363 0.03558 0.04274 Eigenvalues --- 0.04807 0.05210 0.06204 0.06573 0.07052 Eigenvalues --- 0.07543 0.07634 0.08002 0.08428 0.08484 Eigenvalues --- 0.09035 0.09996 0.10834 0.11194 0.11539 Eigenvalues --- 0.11752 0.12059 0.12899 0.14542 0.15112 Eigenvalues --- 0.15794 0.20011 0.21109 0.25557 0.25967 Eigenvalues --- 0.27688 0.29303 0.32547 0.32857 0.33558 Eigenvalues --- 0.33849 0.34102 0.34244 0.34264 0.34295 Eigenvalues --- 0.34338 0.34458 0.34823 0.35077 0.35194 Eigenvalues --- 0.37697 0.38498 0.43068 0.45953 0.49634 Eigenvalues --- 0.609021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.44783207D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13441 -0.12447 -0.02443 0.01135 0.00313 Iteration 1 RMS(Cart)= 0.00021747 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84658 0.00028 0.00001 -0.00003 -0.00002 2.84656 R2 2.91070 0.00068 0.00002 -0.00011 -0.00009 2.91062 R3 2.09911 0.00001 0.00003 0.00003 0.00006 2.09916 R4 2.09526 -0.00003 -0.00003 -0.00007 -0.00009 2.09517 R5 2.58887 0.00034 0.00005 -0.00015 -0.00011 2.58877 R6 2.06081 0.00002 0.00000 0.00005 0.00005 2.06085 R7 4.15740 0.01954 0.00000 0.00000 0.00000 4.15740 R8 2.84604 0.00029 0.00001 -0.00002 -0.00001 2.84603 R9 2.58806 0.00043 0.00001 0.00020 0.00020 2.58827 R10 2.06054 0.00003 -0.00002 0.00008 0.00006 2.06060 R11 4.17569 0.01932 0.00000 0.00000 0.00000 4.17569 R12 2.09910 0.00001 0.00004 0.00002 0.00005 2.09916 R13 2.09543 -0.00003 -0.00004 -0.00007 -0.00010 2.09532 R14 2.05095 0.00003 0.00010 0.00004 0.00014 2.05108 R15 2.70252 0.00076 -0.00010 0.00005 -0.00005 2.70247 R16 2.05109 0.00004 0.00009 0.00007 0.00015 2.05125 R17 2.02548 -0.00002 -0.00004 -0.00004 -0.00008 2.02540 R18 2.60455 -0.00138 -0.00006 0.00004 -0.00002 2.60453 R19 2.66970 0.00001 0.00002 -0.00006 -0.00004 2.66966 R20 2.02496 -0.00002 0.00000 -0.00005 -0.00005 2.02491 R21 2.66873 0.00000 0.00001 -0.00010 -0.00008 2.66865 R22 2.07541 -0.00002 -0.00012 0.00000 -0.00012 2.07529 R23 2.07359 0.00001 -0.00002 0.00003 0.00001 2.07360 R24 2.74680 -0.00006 0.00002 0.00005 0.00007 2.74687 R25 2.74703 -0.00004 0.00004 0.00010 0.00013 2.74717 A1 1.97593 0.00034 -0.00001 0.00006 0.00005 1.97598 A2 1.87640 -0.00010 0.00001 0.00003 0.00004 1.87644 A3 1.92101 -0.00012 0.00003 -0.00004 -0.00001 1.92100 A4 1.91099 -0.00038 0.00000 0.00004 0.00004 1.91103 A5 1.92977 0.00018 0.00005 0.00002 0.00007 1.92983 A6 1.84429 0.00005 -0.00009 -0.00013 -0.00022 1.84407 A7 2.11776 -0.00058 0.00005 0.00007 0.00012 2.11788 A8 1.99881 0.00028 0.00001 -0.00008 -0.00008 1.99873 A9 1.65899 0.00039 0.00006 -0.00009 -0.00003 1.65896 A10 2.11605 0.00026 -0.00001 -0.00004 -0.00005 2.11601 A11 1.65100 0.00031 -0.00017 -0.00009 -0.00026 1.65074 A12 1.70032 -0.00061 0.00000 0.00032 0.00032 1.70064 A13 2.11916 -0.00061 0.00006 0.00002 0.00008 2.11924 A14 1.99914 0.00028 0.00000 -0.00008 -0.00008 1.99906 A15 1.65394 0.00043 0.00008 0.00004 0.00011 1.65405 A16 2.11611 0.00028 -0.00001 0.00008 0.00007 2.11618 A17 1.64764 0.00034 -0.00017 -0.00009 -0.00026 1.64738 A18 1.70350 -0.00067 -0.00005 0.00002 -0.00003 1.70348 A19 1.97596 0.00033 -0.00001 0.00000 -0.00001 1.97595 A20 1.91101 -0.00040 -0.00002 0.00004 0.00002 1.91103 A21 1.92969 0.00020 0.00006 0.00005 0.00011 1.92980 A22 1.87674 -0.00008 0.00004 0.00005 0.00010 1.87683 A23 1.92078 -0.00013 0.00002 -0.00003 -0.00002 1.92076 A24 1.84420 0.00004 -0.00009 -0.00012 -0.00021 1.84399 A25 2.12751 -0.00017 -0.00007 -0.00001 -0.00008 2.12743 A26 2.06391 0.00034 0.00001 0.00000 0.00001 2.06392 A27 2.07598 -0.00010 0.00006 -0.00002 0.00004 2.07602 A28 2.06452 0.00033 0.00001 -0.00002 0.00000 2.06451 A29 2.12732 -0.00017 -0.00007 0.00005 -0.00002 2.12730 A30 2.07572 -0.00010 0.00006 -0.00006 0.00000 2.07572 A31 1.43660 0.00053 0.00016 -0.00034 -0.00018 1.43642 A32 1.88225 -0.00100 0.00001 0.00017 0.00019 1.88244 A33 1.78314 0.00039 -0.00009 -0.00005 -0.00015 1.78300 A34 2.34383 0.00000 -0.00019 0.00005 -0.00013 2.34370 A35 1.94363 -0.00012 0.00013 0.00004 0.00017 1.94380 A36 1.91397 0.00020 0.00001 0.00000 0.00001 1.91398 A37 1.88132 -0.00098 -0.00001 -0.00018 -0.00018 1.88113 A38 1.42963 0.00053 0.00018 -0.00013 0.00005 1.42968 A39 1.78301 0.00038 -0.00009 -0.00001 -0.00010 1.78291 A40 2.34585 -0.00001 -0.00016 0.00006 -0.00010 2.34574 A41 1.91462 0.00020 0.00001 0.00005 0.00006 1.91469 A42 1.94469 -0.00012 0.00010 0.00004 0.00014 1.94484 A43 2.02265 0.00004 0.00027 0.00030 0.00057 2.02322 A44 1.89044 0.00014 -0.00004 -0.00002 -0.00006 1.89039 A45 1.89042 0.00013 -0.00009 -0.00007 -0.00015 1.89027 A46 1.89740 -0.00008 -0.00009 -0.00011 -0.00020 1.89720 A47 1.89724 -0.00008 -0.00007 -0.00012 -0.00019 1.89705 A48 1.85907 -0.00018 -0.00001 0.00000 -0.00002 1.85905 A49 1.86847 -0.00011 -0.00001 0.00000 -0.00001 1.86846 A50 1.86845 -0.00011 -0.00001 -0.00003 -0.00004 1.86840 D1 -0.52856 0.00028 0.00011 0.00011 0.00023 -0.52833 D2 2.94549 0.00035 -0.00001 0.00027 0.00026 2.94574 D3 1.19079 0.00079 -0.00004 -0.00003 -0.00007 1.19072 D4 1.58441 -0.00005 0.00011 0.00023 0.00034 1.58475 D5 -1.22473 0.00002 -0.00001 0.00038 0.00037 -1.22435 D6 -2.97942 0.00046 -0.00004 0.00008 0.00004 -2.97938 D7 -2.69810 -0.00011 0.00003 0.00007 0.00010 -2.69800 D8 0.77594 -0.00004 -0.00009 0.00022 0.00014 0.77608 D9 -0.97875 0.00040 -0.00012 -0.00008 -0.00019 -0.97895 D10 0.00389 -0.00001 0.00000 -0.00006 -0.00006 0.00382 D11 2.09767 -0.00017 0.00003 0.00004 0.00007 2.09774 D12 -2.16055 -0.00024 -0.00007 -0.00005 -0.00012 -2.16066 D13 -2.08944 0.00016 -0.00001 -0.00017 -0.00018 -2.08962 D14 0.00435 0.00000 0.00002 -0.00007 -0.00005 0.00430 D15 2.02932 -0.00007 -0.00007 -0.00016 -0.00023 2.02908 D16 2.16865 0.00022 0.00007 -0.00005 0.00002 2.16867 D17 -2.02075 0.00006 0.00010 0.00005 0.00015 -2.02060 D18 0.00422 0.00000 0.00001 -0.00004 -0.00003 0.00419 D19 -2.78123 0.00011 -0.00006 -0.00027 -0.00033 -2.78156 D20 0.55243 -0.00027 -0.00010 -0.00006 -0.00016 0.55227 D21 0.00569 0.00002 0.00007 -0.00044 -0.00036 0.00533 D22 -2.94383 -0.00036 0.00004 -0.00023 -0.00019 -2.94403 D23 1.77816 -0.00045 -0.00004 -0.00012 -0.00016 1.77801 D24 -1.17136 -0.00083 -0.00008 0.00009 0.00001 -1.17135 D25 2.83095 0.00023 0.00015 0.00005 0.00020 2.83115 D26 -1.11052 0.00027 0.00001 0.00002 0.00003 -1.11049 D27 0.90589 0.00028 -0.00001 0.00006 0.00005 0.90594 D28 -1.32176 -0.00025 0.00018 0.00010 0.00028 -1.32148 D29 1.01996 -0.00021 0.00004 0.00007 0.00011 1.02006 D30 3.03637 -0.00020 0.00001 0.00011 0.00013 3.03649 D31 0.81375 -0.00003 0.00014 0.00010 0.00024 0.81398 D32 -3.12771 0.00001 -0.00001 0.00007 0.00006 -3.12765 D33 -1.11131 0.00002 -0.00003 0.00011 0.00008 -1.11123 D34 0.52184 -0.00027 -0.00011 -0.00014 -0.00024 0.52160 D35 -1.59141 0.00007 -0.00010 -0.00023 -0.00033 -1.59173 D36 2.69114 0.00013 -0.00002 -0.00010 -0.00012 2.69102 D37 -2.94646 -0.00036 0.00005 -0.00007 -0.00002 -2.94649 D38 1.22347 -0.00001 0.00006 -0.00017 -0.00011 1.22336 D39 -0.77717 0.00005 0.00014 -0.00004 0.00010 -0.77707 D40 -1.19060 -0.00084 0.00004 -0.00005 -0.00001 -1.19061 D41 2.97933 -0.00050 0.00004 -0.00014 -0.00010 2.97924 D42 0.97869 -0.00044 0.00012 -0.00001 0.00011 0.97880 D43 -0.54878 0.00027 0.00012 0.00023 0.00035 -0.54844 D44 2.78394 -0.00012 0.00013 0.00036 0.00049 2.78443 D45 2.94128 0.00037 -0.00005 0.00019 0.00014 2.94142 D46 -0.00918 -0.00002 -0.00004 0.00032 0.00028 -0.00889 D47 1.16716 0.00089 0.00011 0.00021 0.00032 1.16748 D48 -1.78330 0.00050 0.00013 0.00034 0.00047 -1.78283 D49 1.11287 -0.00028 -0.00003 -0.00002 -0.00005 1.11282 D50 -2.82876 -0.00024 -0.00014 -0.00002 -0.00017 -2.82893 D51 -0.90385 -0.00029 0.00000 0.00000 -0.00001 -0.90385 D52 -1.01779 0.00023 -0.00008 -0.00003 -0.00011 -1.01789 D53 1.32377 0.00027 -0.00019 -0.00003 -0.00022 1.32355 D54 -3.03450 0.00021 -0.00005 -0.00001 -0.00006 -3.03456 D55 3.12996 -0.00001 -0.00002 -0.00010 -0.00012 3.12984 D56 -0.81167 0.00003 -0.00014 -0.00010 -0.00023 -0.81190 D57 1.11324 -0.00003 0.00001 -0.00008 -0.00007 1.11317 D58 -0.00113 0.00000 -0.00002 -0.00012 -0.00014 -0.00127 D59 2.95510 0.00037 -0.00005 -0.00023 -0.00028 2.95482 D60 -2.95645 -0.00035 -0.00004 0.00008 0.00004 -2.95641 D61 -0.00022 0.00001 -0.00007 -0.00003 -0.00010 -0.00032 D62 -0.00107 0.00001 0.00001 0.00002 0.00003 -0.00104 D63 -1.67957 0.00024 -0.00017 0.00037 0.00019 -1.67938 D64 1.92714 0.00006 -0.00009 -0.00006 -0.00015 1.92699 D65 1.68770 -0.00024 0.00019 -0.00028 -0.00009 1.68761 D66 0.00920 -0.00001 0.00000 0.00007 0.00007 0.00927 D67 -2.66727 -0.00019 0.00008 -0.00036 -0.00027 -2.66755 D68 -1.92959 -0.00004 0.00011 -0.00001 0.00010 -1.92949 D69 2.67509 0.00019 -0.00008 0.00034 0.00026 2.67536 D70 -0.00138 0.00000 0.00001 -0.00008 -0.00008 -0.00146 D71 -1.98047 0.00071 0.00026 -0.00038 -0.00013 -1.98059 D72 2.79461 0.00001 0.00009 0.00000 0.00009 2.79470 D73 0.01271 -0.00015 0.00023 -0.00021 0.00002 0.01273 D74 1.98179 -0.00070 -0.00029 0.00016 -0.00013 1.98166 D75 -0.01052 0.00015 -0.00025 0.00035 0.00010 -0.01042 D76 -2.80073 0.00000 -0.00011 0.00002 -0.00009 -2.80082 D77 -2.04884 0.00011 -0.00025 0.00051 0.00025 -2.04859 D78 2.02290 0.00002 -0.00051 0.00021 -0.00029 2.02261 D79 -0.01869 0.00024 -0.00038 0.00042 0.00004 -0.01865 D80 2.04805 -0.00010 0.00029 -0.00052 -0.00024 2.04781 D81 -2.02381 -0.00002 0.00053 -0.00027 0.00025 -2.02356 D82 0.01788 -0.00024 0.00038 -0.00046 -0.00008 0.01780 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001001 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-1.051220D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5063 -DE/DX = 0.0003 ! ! R2 R(1,4) 1.5403 -DE/DX = 0.0007 ! ! R3 R(1,5) 1.1108 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.37 -DE/DX = 0.0003 ! ! R6 R(2,14) 1.0905 -DE/DX = 0.0 ! ! R7 R(2,15) 2.2 -DE/DX = 0.0195 ! ! R8 R(3,4) 1.5061 -DE/DX = 0.0003 ! ! R9 R(3,11) 1.3695 -DE/DX = 0.0004 ! ! R10 R(3,13) 1.0904 -DE/DX = 0.0 ! ! R11 R(3,17) 2.2097 -DE/DX = 0.0193 ! ! R12 R(4,7) 1.1108 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1089 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0853 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4301 -DE/DX = 0.0008 ! ! R16 R(11,12) 1.0854 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0718 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3783 -DE/DX = -0.0014 ! ! R19 R(15,22) 1.4127 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0716 -DE/DX = 0.0 ! ! R21 R(17,23) 1.4122 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0983 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0973 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4535 -DE/DX = -0.0001 ! ! R25 R(19,23) 1.4537 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.2126 -DE/DX = 0.0003 ! ! A2 A(2,1,5) 107.5097 -DE/DX = -0.0001 ! ! A3 A(2,1,6) 110.0658 -DE/DX = -0.0001 ! ! A4 A(4,1,5) 109.4918 -DE/DX = -0.0004 ! ! A5 A(4,1,6) 110.5675 -DE/DX = 0.0002 ! ! A6 A(5,1,6) 105.6698 -DE/DX = 0.0 ! ! A7 A(1,2,9) 121.3388 -DE/DX = -0.0006 ! ! A8 A(1,2,14) 114.5233 -DE/DX = 0.0003 ! ! A9 A(1,2,15) 95.0532 -DE/DX = 0.0004 ! ! A10 A(9,2,14) 121.241 -DE/DX = 0.0003 ! ! A11 A(9,2,15) 94.5951 -DE/DX = 0.0003 ! ! A12 A(14,2,15) 97.4213 -DE/DX = -0.0006 ! ! A13 A(4,3,11) 121.4191 -DE/DX = -0.0006 ! ! A14 A(4,3,13) 114.5423 -DE/DX = 0.0003 ! ! A15 A(4,3,17) 94.7636 -DE/DX = 0.0004 ! ! A16 A(11,3,13) 121.2443 -DE/DX = 0.0003 ! ! A17 A(11,3,17) 94.4029 -DE/DX = 0.0003 ! ! A18 A(13,3,17) 97.6034 -DE/DX = -0.0007 ! ! A19 A(1,4,3) 113.2144 -DE/DX = 0.0003 ! ! A20 A(1,4,7) 109.493 -DE/DX = -0.0004 ! ! A21 A(1,4,8) 110.5633 -DE/DX = 0.0002 ! ! A22 A(3,4,7) 107.5291 -DE/DX = -0.0001 ! ! A23 A(3,4,8) 110.0527 -DE/DX = -0.0001 ! ! A24 A(7,4,8) 105.6651 -DE/DX = 0.0 ! ! A25 A(2,9,10) 121.8974 -DE/DX = -0.0002 ! ! A26 A(2,9,11) 118.2532 -DE/DX = 0.0003 ! ! A27 A(10,9,11) 118.9451 -DE/DX = -0.0001 ! ! A28 A(3,11,9) 118.288 -DE/DX = 0.0003 ! ! A29 A(3,11,12) 121.8865 -DE/DX = -0.0002 ! ! A30 A(9,11,12) 118.9302 -DE/DX = -0.0001 ! ! A31 A(2,15,16) 82.3108 -DE/DX = 0.0005 ! ! A32 A(2,15,17) 107.8452 -DE/DX = -0.001 ! ! A33 A(2,15,22) 102.1666 -DE/DX = 0.0004 ! ! A34 A(16,15,17) 134.2918 -DE/DX = 0.0 ! ! A35 A(16,15,22) 111.3617 -DE/DX = -0.0001 ! ! A36 A(17,15,22) 109.6622 -DE/DX = 0.0002 ! ! A37 A(3,17,15) 107.7915 -DE/DX = -0.001 ! ! A38 A(3,17,18) 81.9119 -DE/DX = 0.0005 ! ! A39 A(3,17,23) 102.1591 -DE/DX = 0.0004 ! ! A40 A(15,17,18) 134.4072 -DE/DX = 0.0 ! ! A41 A(15,17,23) 109.6997 -DE/DX = 0.0002 ! ! A42 A(18,17,23) 111.4227 -DE/DX = -0.0001 ! ! A43 A(20,19,21) 115.8891 -DE/DX = 0.0 ! ! A44 A(20,19,22) 108.3145 -DE/DX = 0.0001 ! ! A45 A(20,19,23) 108.3132 -DE/DX = 0.0001 ! ! A46 A(21,19,22) 108.7128 -DE/DX = -0.0001 ! ! A47 A(21,19,23) 108.7038 -DE/DX = -0.0001 ! ! A48 A(22,19,23) 106.5167 -DE/DX = -0.0002 ! ! A49 A(15,22,19) 107.0555 -DE/DX = -0.0001 ! ! A50 A(17,23,19) 107.0542 -DE/DX = -0.0001 ! ! D1 D(4,1,2,9) -30.2841 -DE/DX = 0.0003 ! ! D2 D(4,1,2,14) 168.764 -DE/DX = 0.0003 ! ! D3 D(4,1,2,15) 68.2273 -DE/DX = 0.0008 ! ! D4 D(5,1,2,9) 90.7803 -DE/DX = -0.0001 ! ! D5 D(5,1,2,14) -70.1716 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -170.7083 -DE/DX = 0.0005 ! ! D7 D(6,1,2,9) -154.5898 -DE/DX = -0.0001 ! ! D8 D(6,1,2,14) 44.4583 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -56.0784 -DE/DX = 0.0004 ! ! D10 D(2,1,4,3) 0.2226 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.1877 -DE/DX = -0.0002 ! ! D12 D(2,1,4,8) -123.7902 -DE/DX = -0.0002 ! ! D13 D(5,1,4,3) -119.7158 -DE/DX = 0.0002 ! ! D14 D(5,1,4,7) 0.2492 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.2713 -DE/DX = -0.0001 ! ! D16 D(6,1,4,3) 124.2547 -DE/DX = 0.0002 ! ! D17 D(6,1,4,7) -115.7803 -DE/DX = 0.0001 ! ! D18 D(6,1,4,8) 0.2418 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -159.3528 -DE/DX = 0.0001 ! ! D20 D(1,2,9,11) 31.6517 -DE/DX = -0.0003 ! ! D21 D(14,2,9,10) 0.3262 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -168.6693 -DE/DX = -0.0004 ! ! D23 D(15,2,9,10) 101.8813 -DE/DX = -0.0004 ! ! D24 D(15,2,9,11) -67.1142 -DE/DX = -0.0008 ! ! D25 D(1,2,15,16) 162.2012 -DE/DX = 0.0002 ! ! D26 D(1,2,15,17) -63.6281 -DE/DX = 0.0003 ! ! D27 D(1,2,15,22) 51.9037 -DE/DX = 0.0003 ! ! D28 D(9,2,15,16) -75.7313 -DE/DX = -0.0003 ! ! D29 D(9,2,15,17) 58.4394 -DE/DX = -0.0002 ! ! D30 D(9,2,15,22) 173.9711 -DE/DX = -0.0002 ! ! D31 D(14,2,15,16) 46.6244 -DE/DX = 0.0 ! ! D32 D(14,2,15,17) -179.2049 -DE/DX = 0.0 ! ! D33 D(14,2,15,22) -63.6731 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 29.8994 -DE/DX = -0.0003 ! ! D35 D(11,3,4,7) -91.1809 -DE/DX = 0.0001 ! ! D36 D(11,3,4,8) 154.1909 -DE/DX = 0.0001 ! ! D37 D(13,3,4,1) -168.82 -DE/DX = -0.0004 ! ! D38 D(13,3,4,7) 70.0997 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -44.5286 -DE/DX = 0.0 ! ! D40 D(17,3,4,1) -68.2164 -DE/DX = -0.0008 ! ! D41 D(17,3,4,7) 170.7032 -DE/DX = -0.0005 ! ! D42 D(17,3,4,8) 56.075 -DE/DX = -0.0004 ! ! D43 D(4,3,11,9) -31.4429 -DE/DX = 0.0003 ! ! D44 D(4,3,11,12) 159.5082 -DE/DX = -0.0001 ! ! D45 D(13,3,11,9) 168.5232 -DE/DX = 0.0004 ! ! D46 D(13,3,11,12) -0.5257 -DE/DX = 0.0 ! ! D47 D(17,3,11,9) 66.8732 -DE/DX = 0.0009 ! ! D48 D(17,3,11,12) -102.1757 -DE/DX = 0.0005 ! ! D49 D(4,3,17,15) 63.7626 -DE/DX = -0.0003 ! ! D50 D(4,3,17,18) -162.0761 -DE/DX = -0.0002 ! ! D51 D(4,3,17,23) -51.7867 -DE/DX = -0.0003 ! ! D52 D(11,3,17,15) -58.3148 -DE/DX = 0.0002 ! ! D53 D(11,3,17,18) 75.8465 -DE/DX = 0.0003 ! ! D54 D(11,3,17,23) -173.8641 -DE/DX = 0.0002 ! ! D55 D(13,3,17,15) 179.3334 -DE/DX = 0.0 ! ! D56 D(13,3,17,18) -46.5053 -DE/DX = 0.0 ! ! D57 D(13,3,17,23) 63.7841 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0649 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 169.3146 -DE/DX = 0.0004 ! ! D60 D(10,9,11,3) -169.3924 -DE/DX = -0.0004 ! ! D61 D(10,9,11,12) -0.0129 -DE/DX = 0.0 ! ! D62 D(2,15,17,3) -0.0614 -DE/DX = 0.0 ! ! D63 D(2,15,17,18) -96.2321 -DE/DX = 0.0002 ! ! D64 D(2,15,17,23) 110.417 -DE/DX = 0.0001 ! ! D65 D(16,15,17,3) 96.6981 -DE/DX = -0.0002 ! ! D66 D(16,15,17,18) 0.5274 -DE/DX = 0.0 ! ! D67 D(16,15,17,23) -152.8235 -DE/DX = -0.0002 ! ! D68 D(22,15,17,3) -110.5576 -DE/DX = 0.0 ! ! D69 D(22,15,17,18) 153.2716 -DE/DX = 0.0002 ! ! D70 D(22,15,17,23) -0.0792 -DE/DX = 0.0 ! ! D71 D(2,15,22,19) -113.4724 -DE/DX = 0.0007 ! ! D72 D(16,15,22,19) 160.1192 -DE/DX = 0.0 ! ! D73 D(17,15,22,19) 0.7282 -DE/DX = -0.0002 ! ! D74 D(3,17,23,19) 113.5482 -DE/DX = -0.0007 ! ! D75 D(15,17,23,19) -0.6028 -DE/DX = 0.0001 ! ! D76 D(18,17,23,19) -160.4698 -DE/DX = 0.0 ! ! D77 D(20,19,22,15) -117.3899 -DE/DX = 0.0001 ! ! D78 D(21,19,22,15) 115.9036 -DE/DX = 0.0 ! ! D79 D(23,19,22,15) -1.0706 -DE/DX = 0.0002 ! ! D80 D(20,19,23,17) 117.3446 -DE/DX = -0.0001 ! ! D81 D(21,19,23,17) -115.9557 -DE/DX = 0.0 ! ! D82 D(22,19,23,17) 1.0245 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104200 -0.437498 0.071446 2 6 0 -0.394151 -1.028306 -1.221484 3 6 0 -0.444061 1.698760 -1.195533 4 6 0 0.078781 1.102511 0.084833 5 1 0 -0.541804 -0.825960 0.887320 6 1 0 1.123994 -0.812178 0.292793 7 1 0 -0.575883 1.455260 0.909973 8 1 0 1.086765 1.506746 0.308694 9 6 0 -1.340179 -0.389431 -1.978909 10 1 0 -1.942362 -0.918687 -2.710463 11 6 0 -1.365581 1.040393 -1.965602 12 1 0 -1.986386 1.561242 -2.687676 13 1 0 -0.295292 2.775005 -1.287837 14 1 0 -0.208554 -2.097238 -1.331923 15 6 0 1.304583 -0.318994 -2.426133 16 1 0 0.949105 -1.067355 -3.106149 17 6 0 1.284082 1.059076 -2.414966 18 1 0 0.900959 1.808685 -3.077950 19 6 0 3.103344 0.387375 -1.169661 20 1 0 4.114064 0.406818 -1.598894 21 1 0 3.048324 0.377215 -0.073793 22 8 0 2.411911 -0.783969 -1.682175 23 8 0 2.375564 1.545331 -1.662229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506345 0.000000 3 C 2.543507 2.727646 0.000000 4 C 1.540277 2.543719 1.506059 0.000000 5 H 1.110799 2.123629 3.274453 2.179016 0.000000 6 H 1.108765 2.155113 3.313416 2.191290 1.768767 7 H 2.179030 3.277840 2.123635 1.110798 2.281587 8 H 2.191303 3.310747 2.154761 1.108852 2.903199 9 C 2.508486 1.369973 2.403590 2.915196 3.007197 10 H 3.486973 2.150822 3.375047 3.997991 3.861892 11 C 2.914444 2.403519 1.369545 2.508849 3.507285 12 H 3.997283 3.375010 2.150388 3.487428 4.534992 13 H 3.511043 3.805175 1.090393 2.195767 4.214147 14 H 2.195905 1.090531 3.805741 3.511147 2.579195 15 C 2.773601 2.200000 2.939976 3.134998 3.826895 16 H 3.347790 2.314698 3.639060 3.955774 4.269529 17 C 3.132746 2.932240 2.209681 2.775541 4.218093 18 H 3.949540 3.629366 2.316173 3.343330 4.974565 19 C 3.348974 3.773501 3.782126 3.351590 4.357804 20 H 4.425145 4.746158 4.754820 4.427464 5.420157 21 H 3.058221 3.891442 3.898914 3.060948 3.906455 22 O 2.919033 2.854106 3.815408 3.482042 3.915162 23 O 3.477979 3.806467 2.862102 2.919508 4.542495 6 7 8 9 10 6 H 0.000000 7 H 2.900305 0.000000 8 H 2.319278 1.768781 0.000000 9 C 3.378091 3.511790 3.836492 0.000000 10 H 4.293418 4.539873 4.916670 1.085314 0.000000 11 C 3.838014 3.010759 3.376967 1.430111 2.173818 12 H 4.918413 3.865725 4.292489 2.173720 2.480424 13 H 4.169011 2.578920 2.463225 3.403385 4.287198 14 H 2.463081 4.216785 4.166315 2.148435 2.509073 15 C 2.769188 4.220631 3.295459 2.683232 3.314080 16 H 3.412992 4.981808 4.278563 2.640279 2.922200 17 C 3.295327 3.830358 2.767248 3.029037 3.795893 18 H 4.275580 4.267259 3.405151 3.326005 3.957029 19 C 2.737795 4.359124 2.739546 4.582926 5.434981 20 H 3.742318 5.421185 3.743430 5.525142 6.298638 21 H 2.291743 3.907026 2.295615 4.845222 5.791229 22 O 2.357970 4.545359 3.311638 3.784427 4.476071 23 O 3.308533 3.916041 2.355213 4.201231 5.080813 11 12 13 14 15 11 C 0.000000 12 H 1.085391 0.000000 13 H 2.147968 2.508500 0.000000 14 H 3.403673 4.287567 4.873215 0.000000 15 C 3.031467 3.799233 3.664444 2.578571 0.000000 16 H 3.331849 3.962544 4.429280 2.355570 1.071835 17 C 2.687562 3.320016 2.590223 3.655580 1.378268 18 H 2.639090 2.924091 2.359936 4.419940 2.261592 19 C 4.585983 5.439457 4.155174 4.143465 2.305042 20 H 5.528326 6.303462 5.014727 5.002659 3.017335 21 H 4.847814 5.795051 4.289880 4.279377 3.009791 22 O 4.204530 5.084886 4.488959 2.951980 1.412746 23 O 3.787237 4.480894 2.964075 4.478290 2.281723 16 17 18 19 20 16 H 0.000000 17 C 2.260897 0.000000 18 H 2.876582 1.071562 0.000000 19 C 3.241446 2.304708 3.242251 0.000000 20 H 3.802889 3.016655 3.804850 1.098259 0.000000 21 H 3.960895 3.009746 3.960460 1.097295 1.860809 22 O 2.061022 2.281621 3.309535 1.453546 2.078998 23 O 3.308447 1.412229 2.061088 1.453668 2.079088 21 22 23 21 H 0.000000 22 O 2.083330 0.000000 23 O 2.083322 2.329670 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692757 -0.761481 1.431062 2 6 0 -1.127743 -1.363907 0.120739 3 6 0 -1.140295 1.363676 0.107112 4 6 0 -0.697015 0.778765 1.422253 5 1 0 -1.388006 -1.129568 2.215291 6 1 0 0.307934 -1.146629 1.713263 7 1 0 -1.390900 1.151996 2.205257 8 1 0 0.302801 1.172577 1.695807 9 6 0 -2.021620 -0.723243 -0.696181 10 1 0 -2.590202 -1.254736 -1.452578 11 6 0 -2.027420 0.706837 -0.703582 12 1 0 -2.600213 1.225633 -1.465706 13 1 0 -0.971427 2.436402 0.008630 14 1 0 -0.951554 -2.436700 0.035117 15 6 0 0.644431 -0.694708 -0.997998 16 1 0 0.316220 -1.447842 -1.686400 17 6 0 0.642907 0.683532 -1.006568 18 1 0 0.307419 1.428695 -1.699695 19 6 0 2.381376 0.005275 0.345975 20 1 0 3.414301 0.005026 -0.027173 21 1 0 2.266166 0.011472 1.437187 22 8 0 1.702556 -1.163863 -0.187988 23 8 0 1.698229 1.165764 -0.201497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9005420 1.0906567 1.0138043 ********************************************************************** 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 -- -1.17275 -1.08435 -1.06306 -0.97344 -0.94853 Alpha occ. eigenvalues -- -0.94735 -0.87439 -0.80676 -0.78777 -0.76302 Alpha occ. eigenvalues -- -0.65842 -0.64659 -0.62584 -0.59769 -0.57437 Alpha occ. eigenvalues -- -0.57104 -0.55778 -0.52690 -0.50702 -0.50205 Alpha occ. eigenvalues -- -0.48968 -0.48867 -0.47550 -0.46285 -0.43244 Alpha occ. eigenvalues -- -0.42557 -0.42228 -0.39450 -0.31148 -0.30395 Alpha virt. eigenvalues -- 0.01589 0.01795 0.05803 0.07784 0.08434 Alpha virt. eigenvalues -- 0.10743 0.15035 0.15313 0.15866 0.16932 Alpha virt. eigenvalues -- 0.17710 0.17750 0.18332 0.18438 0.19862 Alpha virt. eigenvalues -- 0.20452 0.20843 0.20867 0.21631 0.21743 Alpha virt. eigenvalues -- 0.22332 0.23066 0.23399 0.23764 0.23981 Alpha virt. eigenvalues -- 0.24104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257479 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085327 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.087177 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257194 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861680 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856430 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861729 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856309 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.204669 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858127 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.202887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858252 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.869373 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869383 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.999817 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.815464 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.000117 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815267 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.792890 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.872207 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.875492 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421714 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.421015 Mulliken charges: 1 1 C -0.257479 2 C -0.085327 3 C -0.087177 4 C -0.257194 5 H 0.138320 6 H 0.143570 7 H 0.138271 8 H 0.143691 9 C -0.204669 10 H 0.141873 11 C -0.202887 12 H 0.141748 13 H 0.130627 14 H 0.130617 15 C 0.000183 16 H 0.184536 17 C -0.000117 18 H 0.184733 19 C 0.207110 20 H 0.127793 21 H 0.124508 22 O -0.421714 23 O -0.421015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024410 2 C 0.045289 3 C 0.043450 4 C 0.024768 9 C -0.062796 11 C -0.061138 15 C 0.184719 17 C 0.184616 19 C 0.459411 22 O -0.421714 23 O -0.421015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1922 Y= 0.0045 Z= 0.2629 Tot= 0.3257 N-N= 3.830794006930D+02 E-N=-6.898287811239D+02 KE=-3.755433748900D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C9H12O2|YTS15|15-Nov-2017 |0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,0.1042001694,-0.4374983296,0.071446100 3|C,-0.3941510308,-1.0283063795,-1.2214835593|C,-0.4440609101,1.698759 803,-1.1955332436|C,0.0787805565,1.1025105807,0.0848326102|H,-0.541803 6461,-0.8259604011,0.8873204737|H,1.1239944208,-0.8121783783,0.2927933 133|H,-0.5758831451,1.4552599231,0.9099726578|H,1.0867650897,1.5067460 812,0.3086939837|C,-1.3401791852,-0.3894308376,-1.9789093209|H,-1.9423 617319,-0.9186865875,-2.7104633779|C,-1.3655806131,1.0403926116,-1.965 6022424|H,-1.9863864852,1.5612416028,-2.6876762841|H,-0.2952919336,2.7 750053748,-1.2878373054|H,-0.2085539444,-2.0972384163,-1.3319231707|C, 1.304582813,-0.3189942383,-2.4261326194|H,0.9491051542,-1.0673554789,- 3.1061490928|C,1.2840819008,1.0590757317,-2.4149655723|H,0.9009592725, 1.8086851412,-3.0779502458|C,3.1033438913,0.3873748093,-1.169660742|H, 4.1140636913,0.4068178538,-1.5988938481|H,3.0483240613,0.3772151197,-0 .0737931848|O,2.4119107168,-0.7839693514,-1.6821745915|O,2.375564068,1 .5453313556,-1.6622287982||Version=EM64W-G09RevD.01|State=1-A|HF=-0.00 82028|RMSD=7.446e-009|RMSF=4.788e-003|Dipole=0.0811773,0.0014453,0.099 1333|PG=C01 [X(C9H12O2)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 11:45:02 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\exo_TS_optminPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1042001694,-0.4374983296,0.0714461003 C,0,-0.3941510308,-1.0283063795,-1.2214835593 C,0,-0.4440609101,1.698759803,-1.1955332436 C,0,0.0787805565,1.1025105807,0.0848326102 H,0,-0.5418036461,-0.8259604011,0.8873204737 H,0,1.1239944208,-0.8121783783,0.2927933133 H,0,-0.5758831451,1.4552599231,0.9099726578 H,0,1.0867650897,1.5067460812,0.3086939837 C,0,-1.3401791852,-0.3894308376,-1.9789093209 H,0,-1.9423617319,-0.9186865875,-2.7104633779 C,0,-1.3655806131,1.0403926116,-1.9656022424 H,0,-1.9863864852,1.5612416028,-2.6876762841 H,0,-0.2952919336,2.7750053748,-1.2878373054 H,0,-0.2085539444,-2.0972384163,-1.3319231707 C,0,1.304582813,-0.3189942383,-2.4261326194 H,0,0.9491051542,-1.0673554789,-3.1061490928 C,0,1.2840819008,1.0590757317,-2.4149655723 H,0,0.9009592725,1.8086851412,-3.0779502458 C,0,3.1033438913,0.3873748093,-1.169660742 H,0,4.1140636913,0.4068178538,-1.5988938481 H,0,3.0483240613,0.3772151197,-0.0737931848 O,0,2.4119107168,-0.7839693514,-1.6821745915 O,0,2.375564068,1.5453313556,-1.6622287982 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5063 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5403 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1108 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.37 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.2 frozen, calculate D2E/DX2 analyt! ! R8 R(3,4) 1.5061 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3695 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(3,17) 2.2097 frozen, calculate D2E/DX2 analyt! ! R12 R(4,7) 1.1108 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1089 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0853 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.4301 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0854 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0718 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3783 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4127 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0716 calculate D2E/DX2 analytically ! ! R21 R(17,23) 1.4122 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0973 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4535 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4537 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.2126 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.5097 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.0658 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.4918 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.5675 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.6698 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 121.3388 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 114.5233 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 95.0532 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 121.241 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 94.5951 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 97.4213 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 121.4191 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 114.5423 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 94.7636 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 121.2443 calculate D2E/DX2 analytically ! ! A17 A(11,3,17) 94.4029 calculate D2E/DX2 analytically ! ! A18 A(13,3,17) 97.6034 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 113.2144 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.493 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.5633 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 107.5291 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 110.0527 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.6651 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 121.8974 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 118.2532 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 118.9451 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 118.288 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 121.8865 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 118.9302 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 82.3108 calculate D2E/DX2 analytically ! ! A32 A(2,15,17) 107.8452 calculate D2E/DX2 analytically ! ! A33 A(2,15,22) 102.1666 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 134.2918 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 111.3617 calculate D2E/DX2 analytically ! ! A36 A(17,15,22) 109.6622 calculate D2E/DX2 analytically ! ! A37 A(3,17,15) 107.7915 calculate D2E/DX2 analytically ! ! A38 A(3,17,18) 81.9119 calculate D2E/DX2 analytically ! ! A39 A(3,17,23) 102.1591 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 134.4072 calculate D2E/DX2 analytically ! ! A41 A(15,17,23) 109.6997 calculate D2E/DX2 analytically ! ! A42 A(18,17,23) 111.4227 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 115.8891 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 108.3145 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 108.3132 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 108.7128 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 108.7038 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 106.5167 calculate D2E/DX2 analytically ! ! A49 A(15,22,19) 107.0555 calculate D2E/DX2 analytically ! ! A50 A(17,23,19) 107.0542 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -30.2841 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 168.764 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 68.2273 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 90.7803 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -70.1716 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -170.7083 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -154.5898 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 44.4583 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -56.0784 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.2226 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.1877 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -123.7902 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -119.7158 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.2492 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.2713 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 124.2547 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -115.7803 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.2418 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -159.3528 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 31.6517 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) 0.3262 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) -168.6693 calculate D2E/DX2 analytically ! ! D23 D(15,2,9,10) 101.8813 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,11) -67.1142 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,16) 162.2012 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,17) -63.6281 calculate D2E/DX2 analytically ! ! D27 D(1,2,15,22) 51.9037 calculate D2E/DX2 analytically ! ! D28 D(9,2,15,16) -75.7313 calculate D2E/DX2 analytically ! ! D29 D(9,2,15,17) 58.4394 calculate D2E/DX2 analytically ! ! D30 D(9,2,15,22) 173.9711 calculate D2E/DX2 analytically ! ! D31 D(14,2,15,16) 46.6244 calculate D2E/DX2 analytically ! ! D32 D(14,2,15,17) -179.2049 calculate D2E/DX2 analytically ! ! D33 D(14,2,15,22) -63.6731 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 29.8994 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -91.1809 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 154.1909 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -168.82 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 70.0997 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -44.5286 calculate D2E/DX2 analytically ! ! D40 D(17,3,4,1) -68.2164 calculate D2E/DX2 analytically ! ! D41 D(17,3,4,7) 170.7032 calculate D2E/DX2 analytically ! ! D42 D(17,3,4,8) 56.075 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -31.4429 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 159.5082 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) 168.5232 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) -0.5257 calculate D2E/DX2 analytically ! ! D47 D(17,3,11,9) 66.8732 calculate D2E/DX2 analytically ! ! D48 D(17,3,11,12) -102.1757 calculate D2E/DX2 analytically ! ! D49 D(4,3,17,15) 63.7626 calculate D2E/DX2 analytically ! ! D50 D(4,3,17,18) -162.0761 calculate D2E/DX2 analytically ! ! D51 D(4,3,17,23) -51.7867 calculate D2E/DX2 analytically ! ! D52 D(11,3,17,15) -58.3148 calculate D2E/DX2 analytically ! ! D53 D(11,3,17,18) 75.8465 calculate D2E/DX2 analytically ! ! D54 D(11,3,17,23) -173.8641 calculate D2E/DX2 analytically ! ! D55 D(13,3,17,15) 179.3334 calculate D2E/DX2 analytically ! ! D56 D(13,3,17,18) -46.5053 calculate D2E/DX2 analytically ! ! D57 D(13,3,17,23) 63.7841 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) -0.0649 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 169.3146 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) -169.3924 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) -0.0129 calculate D2E/DX2 analytically ! ! D62 D(2,15,17,3) -0.0614 calculate D2E/DX2 analytically ! ! D63 D(2,15,17,18) -96.2321 calculate D2E/DX2 analytically ! ! D64 D(2,15,17,23) 110.417 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,3) 96.6981 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.5274 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,23) -152.8235 calculate D2E/DX2 analytically ! ! D68 D(22,15,17,3) -110.5576 calculate D2E/DX2 analytically ! ! D69 D(22,15,17,18) 153.2716 calculate D2E/DX2 analytically ! ! D70 D(22,15,17,23) -0.0792 calculate D2E/DX2 analytically ! ! D71 D(2,15,22,19) -113.4724 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,19) 160.1192 calculate D2E/DX2 analytically ! ! D73 D(17,15,22,19) 0.7282 calculate D2E/DX2 analytically ! ! D74 D(3,17,23,19) 113.5482 calculate D2E/DX2 analytically ! ! D75 D(15,17,23,19) -0.6028 calculate D2E/DX2 analytically ! ! D76 D(18,17,23,19) -160.4698 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,15) -117.3899 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,15) 115.9036 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,15) -1.0706 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,17) 117.3446 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,17) -115.9557 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,17) 1.0245 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104200 -0.437498 0.071446 2 6 0 -0.394151 -1.028306 -1.221484 3 6 0 -0.444061 1.698760 -1.195533 4 6 0 0.078781 1.102511 0.084833 5 1 0 -0.541804 -0.825960 0.887320 6 1 0 1.123994 -0.812178 0.292793 7 1 0 -0.575883 1.455260 0.909973 8 1 0 1.086765 1.506746 0.308694 9 6 0 -1.340179 -0.389431 -1.978909 10 1 0 -1.942362 -0.918687 -2.710463 11 6 0 -1.365581 1.040393 -1.965602 12 1 0 -1.986386 1.561242 -2.687676 13 1 0 -0.295292 2.775005 -1.287837 14 1 0 -0.208554 -2.097238 -1.331923 15 6 0 1.304583 -0.318994 -2.426133 16 1 0 0.949105 -1.067355 -3.106149 17 6 0 1.284082 1.059076 -2.414966 18 1 0 0.900959 1.808685 -3.077950 19 6 0 3.103344 0.387375 -1.169661 20 1 0 4.114064 0.406818 -1.598894 21 1 0 3.048324 0.377215 -0.073793 22 8 0 2.411911 -0.783969 -1.682175 23 8 0 2.375564 1.545331 -1.662229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506345 0.000000 3 C 2.543507 2.727646 0.000000 4 C 1.540277 2.543719 1.506059 0.000000 5 H 1.110799 2.123629 3.274453 2.179016 0.000000 6 H 1.108765 2.155113 3.313416 2.191290 1.768767 7 H 2.179030 3.277840 2.123635 1.110798 2.281587 8 H 2.191303 3.310747 2.154761 1.108852 2.903199 9 C 2.508486 1.369973 2.403590 2.915196 3.007197 10 H 3.486973 2.150822 3.375047 3.997991 3.861892 11 C 2.914444 2.403519 1.369545 2.508849 3.507285 12 H 3.997283 3.375010 2.150388 3.487428 4.534992 13 H 3.511043 3.805175 1.090393 2.195767 4.214147 14 H 2.195905 1.090531 3.805741 3.511147 2.579195 15 C 2.773601 2.200000 2.939976 3.134998 3.826895 16 H 3.347790 2.314698 3.639060 3.955774 4.269529 17 C 3.132746 2.932240 2.209681 2.775541 4.218093 18 H 3.949540 3.629366 2.316173 3.343330 4.974565 19 C 3.348974 3.773501 3.782126 3.351590 4.357804 20 H 4.425145 4.746158 4.754820 4.427464 5.420157 21 H 3.058221 3.891442 3.898914 3.060948 3.906455 22 O 2.919033 2.854106 3.815408 3.482042 3.915162 23 O 3.477979 3.806467 2.862102 2.919508 4.542495 6 7 8 9 10 6 H 0.000000 7 H 2.900305 0.000000 8 H 2.319278 1.768781 0.000000 9 C 3.378091 3.511790 3.836492 0.000000 10 H 4.293418 4.539873 4.916670 1.085314 0.000000 11 C 3.838014 3.010759 3.376967 1.430111 2.173818 12 H 4.918413 3.865725 4.292489 2.173720 2.480424 13 H 4.169011 2.578920 2.463225 3.403385 4.287198 14 H 2.463081 4.216785 4.166315 2.148435 2.509073 15 C 2.769188 4.220631 3.295459 2.683232 3.314080 16 H 3.412992 4.981808 4.278563 2.640279 2.922200 17 C 3.295327 3.830358 2.767248 3.029037 3.795893 18 H 4.275580 4.267259 3.405151 3.326005 3.957029 19 C 2.737795 4.359124 2.739546 4.582926 5.434981 20 H 3.742318 5.421185 3.743430 5.525142 6.298638 21 H 2.291743 3.907026 2.295615 4.845222 5.791229 22 O 2.357970 4.545359 3.311638 3.784427 4.476071 23 O 3.308533 3.916041 2.355213 4.201231 5.080813 11 12 13 14 15 11 C 0.000000 12 H 1.085391 0.000000 13 H 2.147968 2.508500 0.000000 14 H 3.403673 4.287567 4.873215 0.000000 15 C 3.031467 3.799233 3.664444 2.578571 0.000000 16 H 3.331849 3.962544 4.429280 2.355570 1.071835 17 C 2.687562 3.320016 2.590223 3.655580 1.378268 18 H 2.639090 2.924091 2.359936 4.419940 2.261592 19 C 4.585983 5.439457 4.155174 4.143465 2.305042 20 H 5.528326 6.303462 5.014727 5.002659 3.017335 21 H 4.847814 5.795051 4.289880 4.279377 3.009791 22 O 4.204530 5.084886 4.488959 2.951980 1.412746 23 O 3.787237 4.480894 2.964075 4.478290 2.281723 16 17 18 19 20 16 H 0.000000 17 C 2.260897 0.000000 18 H 2.876582 1.071562 0.000000 19 C 3.241446 2.304708 3.242251 0.000000 20 H 3.802889 3.016655 3.804850 1.098259 0.000000 21 H 3.960895 3.009746 3.960460 1.097295 1.860809 22 O 2.061022 2.281621 3.309535 1.453546 2.078998 23 O 3.308447 1.412229 2.061088 1.453668 2.079088 21 22 23 21 H 0.000000 22 O 2.083330 0.000000 23 O 2.083322 2.329670 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692757 -0.761481 1.431062 2 6 0 -1.127743 -1.363907 0.120739 3 6 0 -1.140295 1.363676 0.107112 4 6 0 -0.697015 0.778765 1.422253 5 1 0 -1.388006 -1.129568 2.215291 6 1 0 0.307934 -1.146629 1.713263 7 1 0 -1.390900 1.151996 2.205257 8 1 0 0.302801 1.172577 1.695807 9 6 0 -2.021620 -0.723243 -0.696181 10 1 0 -2.590202 -1.254736 -1.452578 11 6 0 -2.027420 0.706837 -0.703582 12 1 0 -2.600213 1.225633 -1.465706 13 1 0 -0.971427 2.436402 0.008630 14 1 0 -0.951554 -2.436700 0.035117 15 6 0 0.644431 -0.694708 -0.997998 16 1 0 0.316220 -1.447842 -1.686400 17 6 0 0.642907 0.683532 -1.006568 18 1 0 0.307419 1.428695 -1.699695 19 6 0 2.381376 0.005275 0.345975 20 1 0 3.414301 0.005026 -0.027173 21 1 0 2.266166 0.011472 1.437187 22 8 0 1.702556 -1.163863 -0.187988 23 8 0 1.698229 1.165764 -0.201497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9005420 1.0906567 1.0138043 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 383.0794006930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 1\exo_TS_optminPM6.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=911009. 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) = -0.820284049610E-02 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.45D-01 Max=3.92D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.07D-02 Max=2.83D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.60D-03 Max=5.51D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=7.55D-04 Max=5.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.41D-04 Max=1.40D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.27D-05 Max=4.41D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.29D-06 Max=6.37D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.39D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=3.47D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=6.32D-08 Max=8.24D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.34D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 78.93 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 -- -1.17275 -1.08435 -1.06306 -0.97344 -0.94853 Alpha occ. eigenvalues -- -0.94735 -0.87439 -0.80676 -0.78777 -0.76302 Alpha occ. eigenvalues -- -0.65842 -0.64659 -0.62584 -0.59769 -0.57437 Alpha occ. eigenvalues -- -0.57104 -0.55778 -0.52690 -0.50702 -0.50205 Alpha occ. eigenvalues -- -0.48968 -0.48867 -0.47550 -0.46285 -0.43244 Alpha occ. eigenvalues -- -0.42557 -0.42228 -0.39450 -0.31148 -0.30395 Alpha virt. eigenvalues -- 0.01589 0.01795 0.05803 0.07784 0.08434 Alpha virt. eigenvalues -- 0.10743 0.15035 0.15313 0.15866 0.16932 Alpha virt. eigenvalues -- 0.17710 0.17750 0.18332 0.18438 0.19862 Alpha virt. eigenvalues -- 0.20452 0.20843 0.20867 0.21631 0.21743 Alpha virt. eigenvalues -- 0.22332 0.23066 0.23399 0.23764 0.23981 Alpha virt. eigenvalues -- 0.24104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257479 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085327 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.087177 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257194 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861680 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856430 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861729 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856309 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.204669 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858127 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.202887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858252 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.869373 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869383 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.999817 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.815464 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.000117 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815267 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.792890 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.872207 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.875492 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421714 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.421015 Mulliken charges: 1 1 C -0.257479 2 C -0.085327 3 C -0.087177 4 C -0.257194 5 H 0.138320 6 H 0.143570 7 H 0.138271 8 H 0.143691 9 C -0.204669 10 H 0.141873 11 C -0.202887 12 H 0.141748 13 H 0.130627 14 H 0.130617 15 C 0.000183 16 H 0.184536 17 C -0.000117 18 H 0.184733 19 C 0.207110 20 H 0.127793 21 H 0.124508 22 O -0.421714 23 O -0.421015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024410 2 C 0.045289 3 C 0.043450 4 C 0.024768 9 C -0.062796 11 C -0.061138 15 C 0.184719 17 C 0.184616 19 C 0.459411 22 O -0.421714 23 O -0.421015 APT charges: 1 1 C -0.266255 2 C -0.026668 3 C -0.029801 4 C -0.266255 5 H 0.131797 6 H 0.135042 7 H 0.131889 8 H 0.135108 9 C -0.264289 10 H 0.167568 11 C -0.259666 12 H 0.167164 13 H 0.131076 14 H 0.131532 15 C 0.134091 16 H 0.169709 17 C 0.137485 18 H 0.169349 19 C 0.393342 20 H 0.099424 21 H 0.072002 22 O -0.595384 23 O -0.598337 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000583 2 C 0.104864 3 C 0.101276 4 C 0.000743 9 C -0.096720 11 C -0.092502 15 C 0.303799 17 C 0.306834 19 C 0.564768 22 O -0.595384 23 O -0.598337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1922 Y= 0.0045 Z= 0.2629 Tot= 0.3257 N-N= 3.830794006930D+02 E-N=-6.898287811182D+02 KE=-3.755433749168D+01 Exact polarizability: 89.312 0.143 86.626 14.714 -0.062 60.845 Approx polarizability: 69.595 0.159 82.459 17.082 -0.123 46.096 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 --- -551.2187 -59.2049 -51.8122 -23.2190 0.0098 0.0260 Low frequencies --- 0.0380 70.0764 162.2677 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.6710462 6.0153485 13.7557293 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 -- -551.2186 68.2363 161.8729 Red. masses -- 6.9258 4.2747 2.7880 Frc consts -- 1.2398 0.0117 0.0430 IR Inten -- 2.5034 0.0391 7.0713 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.07 0.14 0.04 0.09 0.00 0.00 2 6 0.32 0.09 -0.16 0.13 0.03 0.06 0.06 0.00 0.01 3 6 0.32 -0.09 -0.15 -0.13 0.03 -0.06 0.06 0.00 0.01 4 6 0.01 0.00 0.01 -0.07 0.14 -0.04 0.09 0.00 0.00 5 1 -0.10 -0.02 -0.11 0.09 0.12 0.05 0.09 0.01 0.01 6 1 -0.02 0.00 0.14 0.09 0.24 0.07 0.08 -0.02 0.00 7 1 -0.10 0.02 -0.11 -0.09 0.12 -0.05 0.09 -0.01 0.01 8 1 -0.02 0.00 0.14 -0.10 0.24 -0.07 0.08 0.02 0.00 9 6 -0.01 0.07 -0.03 0.06 -0.09 0.04 0.04 0.00 0.04 10 1 -0.12 -0.04 0.14 0.09 -0.18 0.08 0.02 0.00 0.05 11 6 -0.01 -0.07 -0.03 -0.06 -0.09 -0.04 0.04 0.00 0.04 12 1 -0.12 0.04 0.14 -0.09 -0.18 -0.07 0.03 0.00 0.04 13 1 0.16 -0.06 -0.11 -0.23 0.04 -0.12 0.08 0.00 0.00 14 1 0.16 0.06 -0.11 0.23 0.04 0.12 0.07 0.00 0.00 15 6 -0.28 -0.08 0.21 -0.03 0.09 -0.09 0.01 0.00 -0.11 16 1 0.22 0.09 -0.23 -0.08 0.21 -0.19 0.01 0.00 -0.11 17 6 -0.27 0.08 0.21 0.03 0.09 0.09 0.01 0.00 -0.11 18 1 0.21 -0.09 -0.23 0.08 0.21 0.19 0.02 0.00 -0.11 19 6 -0.04 0.00 -0.02 0.00 -0.17 0.00 -0.24 0.00 0.20 20 1 -0.04 0.00 -0.02 0.00 -0.14 0.00 -0.11 0.00 0.57 21 1 -0.02 0.00 -0.01 0.00 -0.35 0.00 -0.64 0.00 0.16 22 8 -0.03 0.01 -0.01 -0.03 -0.07 -0.19 -0.04 0.00 -0.05 23 8 -0.03 -0.01 -0.01 0.03 -0.07 0.19 -0.05 0.00 -0.05 4 5 6 A A A Frequencies -- 182.3371 194.1717 213.7119 Red. masses -- 4.7391 3.7134 4.1161 Frc consts -- 0.0928 0.0825 0.1108 IR Inten -- 0.3895 0.1313 11.2821 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.05 0.10 0.02 -0.03 0.19 0.00 -0.14 2 6 0.22 0.12 -0.15 -0.10 0.02 0.04 0.00 0.00 -0.08 3 6 -0.22 0.12 0.15 0.10 0.02 -0.04 0.00 0.00 -0.08 4 6 -0.03 0.07 0.05 -0.10 0.02 0.03 0.19 0.00 -0.14 5 1 -0.07 -0.01 -0.18 0.32 -0.09 0.12 0.30 0.01 -0.04 6 1 0.00 0.09 0.07 0.20 0.13 -0.25 0.22 -0.02 -0.27 7 1 0.08 -0.01 0.18 -0.32 -0.09 -0.11 0.31 0.00 -0.04 8 1 0.00 0.09 -0.07 -0.20 0.13 0.25 0.23 0.01 -0.28 9 6 0.11 0.07 -0.09 -0.06 0.07 0.05 -0.10 0.00 0.03 10 1 0.19 0.07 -0.14 -0.15 0.08 0.10 -0.21 0.00 0.12 11 6 -0.11 0.07 0.09 0.06 0.07 -0.05 -0.10 0.00 0.04 12 1 -0.20 0.07 0.15 0.15 0.08 -0.11 -0.21 0.00 0.12 13 1 -0.29 0.13 0.18 0.21 0.00 -0.07 -0.03 0.01 -0.10 14 1 0.28 0.13 -0.18 -0.21 0.00 0.07 -0.03 -0.01 -0.10 15 6 0.03 -0.17 0.03 0.07 -0.11 -0.02 0.03 0.00 -0.02 16 1 0.23 -0.18 -0.06 0.02 -0.16 0.07 0.07 -0.01 -0.03 17 6 -0.02 -0.17 -0.03 -0.07 -0.11 0.02 0.03 0.00 -0.02 18 1 -0.23 -0.18 0.06 -0.02 -0.16 -0.07 0.07 0.00 -0.03 19 6 0.00 -0.01 0.00 0.00 0.04 0.00 0.01 0.00 0.01 20 1 0.00 0.06 0.01 0.00 0.23 -0.01 -0.08 0.00 -0.25 21 1 -0.01 0.03 0.00 0.01 -0.09 0.00 0.29 0.00 0.03 22 8 0.09 -0.08 0.05 0.19 -0.02 -0.13 -0.12 0.00 0.18 23 8 -0.08 -0.08 -0.05 -0.19 -0.02 0.13 -0.12 0.00 0.18 7 8 9 A A A Frequencies -- 226.4509 231.9361 352.1500 Red. masses -- 2.2438 4.2733 2.8481 Frc consts -- 0.0678 0.1354 0.2081 IR Inten -- 0.0824 3.8122 2.4974 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.06 -0.02 0.00 0.09 -0.11 0.00 0.02 2 6 0.02 0.01 -0.02 0.07 -0.01 0.07 0.10 0.02 -0.06 3 6 -0.03 0.01 0.02 0.07 0.01 0.07 0.10 -0.02 -0.06 4 6 -0.16 -0.01 0.06 -0.02 0.00 0.10 -0.11 0.00 0.02 5 1 0.42 -0.23 0.07 -0.06 -0.01 0.05 -0.30 0.00 -0.13 6 1 0.30 0.16 -0.29 -0.03 0.02 0.14 -0.18 0.00 0.23 7 1 -0.42 -0.23 -0.06 -0.06 0.00 0.06 -0.30 -0.01 -0.13 8 1 -0.30 0.16 0.28 -0.03 -0.01 0.14 -0.18 0.00 0.23 9 6 -0.02 0.01 0.02 0.21 0.00 -0.06 -0.09 0.00 0.13 10 1 -0.07 0.00 0.07 0.34 0.00 -0.17 -0.19 0.01 0.20 11 6 0.01 0.01 -0.02 0.21 0.00 -0.06 -0.09 0.00 0.13 12 1 0.07 0.00 -0.07 0.33 -0.01 -0.16 -0.19 -0.01 0.20 13 1 0.01 0.00 0.03 0.08 0.01 0.10 0.27 -0.06 -0.17 14 1 -0.01 0.00 -0.03 0.09 -0.01 0.10 0.27 0.06 -0.17 15 6 -0.03 0.02 0.01 -0.03 0.00 -0.12 0.12 0.00 -0.13 16 1 -0.01 0.03 -0.01 0.01 0.00 -0.13 0.12 0.00 -0.13 17 6 0.03 0.02 -0.01 -0.02 0.00 -0.12 0.12 0.00 -0.13 18 1 0.02 0.03 0.01 0.01 0.00 -0.13 0.12 -0.01 -0.13 19 6 0.00 -0.02 0.00 -0.03 0.00 -0.14 0.03 0.00 -0.02 20 1 0.00 -0.13 0.00 -0.14 -0.01 -0.45 0.00 0.00 -0.09 21 1 0.00 0.07 0.00 0.30 0.00 -0.11 0.10 0.00 -0.01 22 8 -0.09 -0.01 0.09 -0.19 -0.01 0.08 -0.01 0.00 0.03 23 8 0.09 -0.01 -0.09 -0.19 0.01 0.08 -0.01 0.00 0.03 10 11 12 A A A Frequencies -- 460.7681 517.2071 558.7270 Red. masses -- 2.1825 5.7021 5.5684 Frc consts -- 0.2730 0.8987 1.0242 IR Inten -- 0.6680 0.1251 0.0338 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.06 0.22 -0.20 0.00 0.07 -0.07 2 6 -0.08 -0.02 0.07 -0.10 -0.06 -0.11 -0.04 -0.01 -0.05 3 6 0.08 -0.02 -0.07 0.10 -0.05 0.11 0.04 -0.05 0.05 4 6 -0.01 0.00 -0.03 0.06 0.22 0.19 0.01 0.07 0.09 5 1 0.17 0.01 0.16 -0.04 0.18 -0.19 0.09 0.01 -0.02 6 1 0.07 0.04 -0.12 -0.04 0.18 -0.29 0.04 0.08 -0.17 7 1 -0.17 0.00 -0.16 0.03 0.18 0.19 -0.06 0.03 0.04 8 1 -0.07 0.04 0.12 0.04 0.18 0.29 -0.03 0.09 0.17 9 6 0.14 0.02 -0.12 -0.12 -0.17 -0.14 -0.01 -0.08 -0.14 10 1 0.45 0.07 -0.39 -0.21 -0.04 -0.14 0.09 -0.01 -0.25 11 6 -0.14 0.02 0.12 0.12 -0.17 0.14 0.00 -0.08 0.12 12 1 -0.45 0.07 0.39 0.21 -0.04 0.14 -0.09 0.01 0.24 13 1 0.08 -0.02 -0.09 -0.02 -0.04 -0.07 0.06 -0.07 -0.07 14 1 -0.08 -0.02 0.09 0.03 -0.04 0.07 -0.07 -0.03 0.08 15 6 0.05 0.00 -0.04 0.12 -0.01 -0.13 -0.27 0.01 0.28 16 1 -0.01 -0.02 0.01 0.11 0.01 -0.13 -0.26 -0.04 0.30 17 6 -0.05 0.00 0.04 -0.12 -0.01 0.13 0.28 0.01 -0.29 18 1 0.01 -0.02 -0.01 -0.11 0.01 0.13 0.27 -0.04 -0.32 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 21 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.01 -0.02 -0.01 0.04 0.04 0.03 -0.09 23 8 0.01 -0.01 -0.01 0.02 -0.01 -0.04 -0.04 0.03 0.09 13 14 15 A A A Frequencies -- 564.3924 694.2147 771.2571 Red. masses -- 5.8567 6.7386 1.1473 Frc consts -- 1.0992 1.9134 0.4021 IR Inten -- 3.9921 1.0483 92.1430 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.19 -0.02 0.00 0.00 -0.06 -0.01 0.01 2 6 -0.03 0.35 0.03 0.00 -0.02 0.00 0.01 -0.02 -0.01 3 6 -0.03 -0.35 0.03 0.00 0.02 0.00 0.01 0.02 -0.01 4 6 0.06 -0.04 0.18 -0.02 0.00 0.00 -0.06 0.01 0.01 5 1 0.17 -0.12 0.20 0.02 -0.03 0.02 0.27 -0.20 0.17 6 1 0.09 -0.05 -0.02 0.02 0.04 -0.04 0.12 0.19 -0.28 7 1 0.18 0.12 0.19 0.02 0.03 0.02 0.27 0.20 0.17 8 1 0.10 0.04 -0.04 0.02 -0.04 -0.04 0.12 -0.20 -0.28 9 6 -0.14 0.03 -0.15 0.01 0.00 0.01 -0.02 0.00 0.04 10 1 0.01 -0.19 -0.10 -0.01 0.01 0.02 0.23 0.06 -0.20 11 6 -0.14 -0.02 -0.17 0.01 0.00 0.01 -0.02 0.00 0.04 12 1 0.02 0.18 -0.14 -0.01 -0.01 0.02 0.23 -0.06 -0.20 13 1 0.03 -0.34 0.03 -0.04 0.03 0.04 0.30 -0.05 -0.19 14 1 0.04 0.35 0.02 -0.04 -0.03 0.04 0.29 0.05 -0.18 15 6 0.07 -0.01 -0.09 -0.14 0.02 -0.14 -0.01 0.00 0.01 16 1 0.11 -0.01 -0.10 0.16 -0.33 0.12 0.04 0.03 -0.05 17 6 0.04 0.00 -0.05 -0.14 -0.02 -0.14 -0.01 0.00 0.01 18 1 0.08 0.02 -0.06 0.16 0.33 0.12 0.04 -0.03 -0.05 19 6 0.01 0.00 0.01 0.22 0.00 0.17 0.00 0.00 0.00 20 1 0.02 0.00 0.01 0.25 0.00 0.21 0.00 0.00 0.02 21 1 0.02 0.00 0.01 0.33 0.00 0.20 -0.01 0.00 0.00 22 8 0.01 0.00 0.02 0.00 0.36 0.00 0.00 0.00 0.00 23 8 0.01 -0.01 0.01 0.00 -0.36 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 779.3936 796.9008 822.7958 Red. masses -- 6.2359 1.1780 2.3002 Frc consts -- 2.2319 0.4407 0.9175 IR Inten -- 5.6983 4.7851 6.6403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.06 -0.01 -0.02 -0.03 -0.04 0.10 2 6 -0.03 0.05 0.02 -0.01 0.02 0.00 -0.04 0.12 0.02 3 6 0.03 0.05 -0.02 -0.01 -0.02 0.00 0.04 0.12 -0.02 4 6 0.01 -0.02 -0.03 0.06 0.01 -0.02 0.03 -0.04 -0.10 5 1 0.09 -0.04 0.10 -0.18 0.18 -0.12 0.18 -0.06 0.24 6 1 0.02 -0.03 -0.07 -0.08 -0.17 0.18 0.04 -0.05 -0.11 7 1 -0.08 -0.03 -0.10 -0.18 -0.18 -0.12 -0.17 -0.06 -0.24 8 1 -0.01 -0.03 0.06 -0.08 0.17 0.17 -0.04 -0.05 0.11 9 6 -0.05 -0.04 -0.02 -0.03 -0.01 0.03 -0.11 -0.07 -0.05 10 1 0.01 -0.02 -0.07 0.32 0.04 -0.28 0.04 -0.05 -0.17 11 6 0.05 -0.03 0.02 -0.04 0.02 0.02 0.11 -0.07 0.06 12 1 0.00 -0.02 0.06 0.32 -0.04 -0.28 -0.03 -0.05 0.16 13 1 -0.27 0.12 0.16 0.26 -0.08 -0.17 -0.37 0.20 0.18 14 1 0.28 0.12 -0.17 0.25 0.07 -0.17 0.38 0.20 -0.18 15 6 0.15 0.27 0.16 -0.01 0.02 0.02 -0.06 -0.06 -0.03 16 1 0.14 0.27 0.17 -0.18 -0.05 0.18 0.15 0.05 -0.24 17 6 -0.15 0.27 -0.16 -0.01 -0.02 0.02 0.06 -0.06 0.03 18 1 -0.14 0.27 -0.17 -0.18 0.06 0.18 -0.16 0.06 0.26 19 6 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.04 0.00 20 1 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 21 1 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.16 -0.16 0.11 -0.01 0.01 0.00 -0.01 0.02 -0.01 23 8 -0.16 -0.16 -0.11 -0.01 -0.01 0.00 0.01 0.02 0.01 19 20 21 A A A Frequencies -- 860.7954 881.5496 920.5204 Red. masses -- 1.2380 1.1180 1.8426 Frc consts -- 0.5405 0.5119 0.9199 IR Inten -- 23.2822 32.9390 4.2140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.02 0.01 0.00 -0.06 0.04 -0.05 2 6 -0.01 -0.05 0.00 0.03 0.02 -0.01 -0.01 -0.10 0.00 3 6 0.01 -0.05 -0.01 0.02 -0.02 -0.01 0.01 -0.10 0.00 4 6 0.01 0.01 0.00 -0.02 -0.01 0.00 0.06 0.04 0.05 5 1 0.01 0.04 0.02 0.05 -0.10 0.00 0.07 0.05 0.06 6 1 0.00 0.03 -0.03 0.04 0.09 -0.05 0.01 0.07 -0.21 7 1 -0.01 0.05 -0.02 0.06 0.10 0.00 -0.07 0.06 -0.07 8 1 0.00 0.02 0.02 0.04 -0.10 -0.05 -0.01 0.06 0.20 9 6 0.03 0.02 0.01 0.04 -0.01 -0.03 -0.01 0.05 0.13 10 1 -0.03 0.03 0.05 -0.22 -0.05 0.20 0.29 0.09 -0.15 11 6 -0.02 0.02 -0.01 0.04 0.01 -0.03 0.01 0.05 -0.13 12 1 0.01 0.03 -0.03 -0.22 0.05 0.20 -0.28 0.09 0.14 13 1 0.16 -0.07 -0.07 0.20 -0.05 -0.05 -0.44 0.01 0.32 14 1 -0.15 -0.07 0.07 0.20 0.05 -0.05 0.43 0.01 -0.31 15 6 -0.06 0.00 0.02 0.01 0.02 0.00 -0.01 -0.01 0.00 16 1 0.40 0.23 -0.45 -0.40 -0.17 0.41 -0.07 0.01 0.01 17 6 0.06 0.00 -0.02 0.01 -0.02 0.00 0.01 -0.01 0.00 18 1 -0.43 0.24 0.48 -0.37 0.16 0.38 0.06 0.01 0.00 19 6 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 0.03 0.00 20 1 0.00 0.08 0.00 -0.02 0.00 -0.01 0.00 0.02 0.00 21 1 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 22 8 0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 23 8 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 949.2153 957.3220 980.1112 Red. masses -- 1.4405 1.4732 2.1921 Frc consts -- 0.7647 0.7955 1.2407 IR Inten -- 0.7921 1.3307 43.4804 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.06 0.01 0.03 0.01 0.00 -0.01 2 6 -0.06 -0.06 0.02 -0.01 -0.04 0.00 0.00 0.01 0.01 3 6 -0.06 0.06 0.02 0.01 -0.04 0.00 0.00 0.01 0.00 4 6 0.03 0.05 0.05 0.06 0.01 -0.03 -0.01 -0.01 0.00 5 1 -0.01 0.09 0.08 0.13 0.03 0.17 -0.04 -0.01 -0.04 6 1 -0.02 -0.16 0.05 0.02 0.04 -0.15 0.00 -0.02 0.02 7 1 -0.01 -0.09 0.08 -0.13 0.03 -0.17 0.03 -0.01 0.04 8 1 -0.02 0.16 0.05 -0.02 0.04 0.15 0.00 -0.02 -0.02 9 6 0.02 -0.01 -0.06 0.10 0.03 -0.07 0.01 0.00 -0.02 10 1 -0.27 -0.02 0.16 -0.44 -0.01 0.37 -0.04 -0.02 0.04 11 6 0.02 0.01 -0.07 -0.10 0.03 0.07 -0.01 0.00 0.02 12 1 -0.29 0.02 0.18 0.44 -0.01 -0.36 0.04 -0.02 -0.04 13 1 0.40 -0.06 -0.31 -0.23 0.02 0.13 0.01 0.00 -0.03 14 1 0.40 0.05 -0.31 0.25 0.02 -0.14 -0.01 0.00 0.03 15 6 -0.01 0.01 0.02 0.00 0.00 0.01 -0.03 0.01 -0.03 16 1 0.12 0.15 -0.20 -0.01 -0.03 0.04 -0.45 0.31 -0.13 17 6 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.03 0.01 0.03 18 1 0.12 -0.15 -0.19 0.02 -0.04 -0.05 0.45 0.31 0.13 19 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.23 0.00 20 1 0.02 0.00 0.02 0.00 -0.03 0.00 0.00 0.48 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.16 0.00 22 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.13 0.01 23 8 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.13 -0.01 25 26 27 A A A Frequencies -- 987.3160 998.1125 1013.9950 Red. masses -- 1.4944 2.4664 1.6960 Frc consts -- 0.8583 1.4477 1.0274 IR Inten -- 2.0300 9.6969 2.1853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.04 0.16 -0.14 0.13 0.02 0.04 2 6 0.00 -0.01 0.00 -0.02 0.07 0.10 -0.07 -0.07 0.01 3 6 0.00 0.01 0.00 -0.02 -0.07 0.10 0.07 -0.07 -0.01 4 6 0.00 0.01 0.01 -0.03 -0.16 -0.14 -0.13 0.01 -0.04 5 1 0.01 -0.01 0.01 -0.04 0.26 -0.04 -0.16 0.13 -0.13 6 1 0.00 -0.01 0.00 -0.04 0.12 -0.10 0.02 0.14 0.44 7 1 0.01 0.01 0.01 -0.04 -0.27 -0.05 0.16 0.13 0.13 8 1 0.00 0.01 0.00 -0.04 -0.12 -0.08 -0.02 0.13 -0.45 9 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.02 0.01 -0.05 10 1 0.00 0.01 0.00 -0.01 -0.14 0.15 -0.13 0.20 -0.09 11 6 0.00 0.00 0.00 0.04 0.02 0.01 0.02 0.02 0.05 12 1 0.00 -0.01 0.00 -0.02 0.14 0.15 0.13 0.21 0.09 13 1 -0.01 0.01 -0.02 0.37 -0.12 0.23 -0.24 0.02 0.25 14 1 -0.01 -0.01 -0.02 0.36 0.12 0.23 0.25 0.02 -0.25 15 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.01 16 1 0.00 0.00 0.00 0.07 0.19 -0.22 0.02 0.02 -0.04 17 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 -0.01 -0.01 18 1 0.00 0.00 0.00 0.07 -0.19 -0.22 -0.02 0.01 0.03 19 6 -0.12 0.00 0.15 0.02 0.00 0.04 0.00 0.00 0.00 20 1 -0.33 0.00 -0.61 0.00 0.00 -0.02 0.00 0.00 0.00 21 1 0.67 0.00 0.17 0.09 0.00 0.03 0.00 -0.01 0.00 22 8 0.03 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 23 8 0.03 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1026.8116 1046.9825 1052.1792 Red. masses -- 1.0520 1.8504 2.3914 Frc consts -- 0.6535 1.1951 1.5598 IR Inten -- 0.1516 37.9470 6.3636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.04 0.02 0.13 2 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.07 -0.07 -0.11 3 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.07 -0.07 0.11 4 6 0.00 0.00 0.00 0.00 0.02 0.02 0.04 0.02 -0.13 5 1 -0.01 0.00 -0.01 -0.02 -0.12 -0.06 0.19 0.11 0.31 6 1 0.00 -0.01 0.00 0.01 0.03 0.02 0.08 0.25 0.03 7 1 0.01 0.00 0.01 -0.01 0.11 -0.04 -0.19 0.12 -0.32 8 1 0.00 -0.01 0.00 0.02 -0.04 0.03 -0.08 0.25 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 10 1 0.00 -0.01 0.01 0.02 0.00 -0.02 -0.06 0.29 -0.21 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 12 1 0.00 -0.01 -0.01 0.02 -0.02 -0.03 0.06 0.29 0.20 13 1 0.00 0.00 0.00 -0.11 0.03 0.02 0.24 -0.11 -0.06 14 1 0.00 0.00 0.00 -0.10 -0.02 0.02 -0.25 -0.12 0.06 15 6 0.00 0.00 -0.02 0.00 0.03 -0.01 0.08 0.01 0.05 16 1 -0.04 0.04 -0.04 -0.45 0.39 -0.20 0.03 0.02 0.03 17 6 0.00 0.00 0.02 0.00 -0.03 -0.01 -0.08 0.00 -0.06 18 1 0.04 0.04 0.04 -0.44 -0.40 -0.19 -0.06 -0.01 -0.04 19 6 0.00 0.02 0.00 0.18 0.00 0.15 0.01 0.08 0.00 20 1 0.00 -0.65 0.00 0.14 0.00 0.13 0.01 -0.13 0.00 21 1 0.00 0.75 0.00 0.18 0.00 0.12 0.01 -0.02 0.00 22 8 0.02 -0.01 -0.02 -0.06 -0.05 -0.04 -0.05 -0.03 -0.04 23 8 -0.02 -0.01 0.02 -0.06 0.05 -0.04 0.04 -0.02 0.04 31 32 33 A A A Frequencies -- 1058.1773 1092.6968 1104.6163 Red. masses -- 3.6779 3.3134 1.8274 Frc consts -- 2.4264 2.3309 1.3137 IR Inten -- 14.8345 28.0606 1.2756 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.07 0.02 0.01 0.01 -0.05 -0.06 -0.04 2 6 -0.05 0.05 0.06 0.01 0.00 -0.02 0.00 0.08 0.02 3 6 0.05 0.05 -0.06 0.00 0.00 -0.02 0.00 -0.08 0.02 4 6 -0.02 -0.01 0.07 0.02 -0.01 0.01 -0.05 0.06 -0.05 5 1 -0.10 -0.07 -0.17 -0.02 -0.28 -0.15 0.02 0.21 0.13 6 1 -0.05 -0.15 -0.01 0.05 0.21 0.16 -0.07 -0.30 -0.28 7 1 0.10 -0.07 0.18 -0.02 0.27 -0.16 0.02 -0.21 0.13 8 1 0.05 -0.15 0.01 0.05 -0.20 0.16 -0.07 0.30 -0.28 9 6 0.02 -0.01 0.01 -0.02 -0.03 0.00 0.07 0.10 0.05 10 1 0.06 -0.18 0.10 0.01 -0.02 -0.03 0.02 0.06 0.11 11 6 -0.02 -0.01 -0.01 -0.02 0.03 0.00 0.07 -0.10 0.05 12 1 -0.06 -0.18 -0.10 0.01 0.02 -0.03 0.02 -0.06 0.11 13 1 -0.11 0.08 0.05 -0.03 0.02 0.09 -0.25 -0.07 -0.36 14 1 0.11 0.08 -0.05 -0.04 -0.02 0.09 -0.25 0.06 -0.36 15 6 0.15 -0.03 0.18 0.16 0.03 0.14 0.04 0.00 0.03 16 1 0.42 0.05 -0.11 -0.11 0.40 -0.13 -0.09 0.09 0.00 17 6 -0.15 -0.03 -0.18 0.16 -0.03 0.14 0.04 0.00 0.03 18 1 -0.41 0.04 0.10 -0.10 -0.40 -0.13 -0.09 -0.09 0.00 19 6 0.00 0.18 0.00 -0.12 0.00 -0.09 -0.01 0.00 -0.01 20 1 0.00 -0.30 0.00 -0.12 0.00 -0.16 -0.02 0.00 -0.03 21 1 0.00 -0.20 0.00 -0.18 0.00 -0.08 -0.04 0.00 -0.01 22 8 -0.12 -0.04 -0.10 -0.06 0.17 -0.05 -0.02 0.03 -0.01 23 8 0.12 -0.04 0.10 -0.06 -0.17 -0.04 -0.02 -0.03 -0.01 34 35 36 A A A Frequencies -- 1142.6365 1144.1468 1168.6602 Red. masses -- 1.3287 1.1102 2.3244 Frc consts -- 1.0221 0.8563 1.8704 IR Inten -- 6.9578 1.1547 132.7893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.04 0.06 0.00 -0.01 0.01 0.03 0.01 2 6 0.05 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.01 -0.01 3 6 0.05 0.04 -0.05 -0.02 0.00 0.02 -0.01 -0.01 -0.01 4 6 -0.02 -0.03 0.04 -0.06 0.00 0.01 0.01 -0.03 0.01 5 1 0.11 0.38 0.30 0.02 0.49 0.18 0.00 -0.02 -0.02 6 1 -0.07 -0.31 -0.20 -0.07 -0.41 -0.13 0.00 0.02 0.01 7 1 0.11 -0.34 0.29 -0.03 0.51 -0.21 0.00 0.02 -0.02 8 1 -0.07 0.28 -0.20 0.07 -0.42 0.14 0.00 -0.02 0.01 9 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 10 1 -0.04 0.05 -0.08 0.01 -0.02 0.01 -0.08 0.19 -0.05 11 6 -0.04 0.04 -0.02 0.00 -0.01 0.00 0.01 -0.01 0.01 12 1 -0.04 -0.05 -0.08 0.00 -0.02 0.00 -0.08 -0.19 -0.05 13 1 0.08 0.06 0.30 0.04 -0.01 0.07 0.02 -0.02 0.01 14 1 0.07 -0.06 0.30 -0.05 0.00 -0.08 0.02 0.02 0.01 15 6 0.03 0.00 0.01 0.00 0.00 0.00 0.07 -0.01 0.07 16 1 -0.10 0.04 0.03 0.00 -0.02 0.02 0.46 -0.36 0.23 17 6 0.03 0.00 0.01 0.00 0.00 0.00 0.07 0.01 0.07 18 1 -0.10 -0.04 0.03 0.01 -0.01 -0.02 0.47 0.37 0.23 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.09 20 1 -0.01 0.00 -0.03 0.00 0.01 0.00 0.03 0.00 -0.06 21 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.04 22 8 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.12 -0.04 -0.10 23 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.12 0.04 -0.10 37 38 39 A A A Frequencies -- 1172.4968 1191.1603 1195.7812 Red. masses -- 1.2320 1.3187 1.0272 Frc consts -- 0.9979 1.1024 0.8654 IR Inten -- 17.5968 1.2390 0.0181 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 2 6 -0.02 0.02 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.01 3 6 -0.02 -0.02 -0.02 0.01 0.00 0.00 0.01 0.01 0.01 4 6 0.01 -0.06 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 5 1 -0.01 -0.01 -0.03 -0.02 0.00 -0.01 0.00 0.06 0.04 6 1 0.00 0.05 0.04 0.01 0.04 0.00 0.04 0.18 0.06 7 1 -0.01 0.01 -0.03 0.02 0.00 0.01 0.00 0.05 -0.03 8 1 0.00 -0.04 0.04 -0.01 0.04 0.00 -0.04 0.17 -0.05 9 6 0.03 0.04 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 10 1 -0.24 0.61 -0.19 0.02 -0.03 0.01 0.13 -0.32 0.11 11 6 0.03 -0.04 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 12 1 -0.24 -0.62 -0.19 -0.02 -0.03 -0.01 -0.13 -0.32 -0.11 13 1 0.03 -0.03 0.00 0.02 0.00 0.05 0.30 0.00 0.48 14 1 0.03 0.03 0.00 -0.02 0.00 -0.05 -0.30 0.00 -0.49 15 6 -0.01 0.00 -0.01 -0.05 0.06 -0.04 0.00 0.00 0.00 16 1 -0.07 0.06 -0.04 0.38 -0.38 0.22 -0.04 0.03 -0.01 17 6 -0.01 0.00 -0.01 0.05 0.06 0.04 0.00 0.00 0.00 18 1 -0.07 -0.06 -0.04 -0.37 -0.39 -0.22 0.04 0.03 0.01 19 6 -0.02 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.38 0.00 0.00 -0.02 0.00 21 1 0.01 0.00 -0.01 0.00 0.38 0.00 0.00 -0.02 0.00 22 8 0.02 0.01 0.02 -0.03 -0.05 -0.03 0.00 0.00 0.00 23 8 0.02 -0.01 0.02 0.03 -0.05 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1207.2595 1271.9142 1283.1146 Red. masses -- 1.0623 1.1155 1.1452 Frc consts -- 0.9122 1.0633 1.1109 IR Inten -- 8.1776 16.5651 8.8112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.02 0.03 -0.06 0.01 -0.05 0.02 2 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 -0.03 0.00 0.02 0.03 0.06 0.01 0.05 0.02 5 1 0.13 0.34 0.26 0.38 -0.17 0.22 -0.24 0.20 -0.10 6 1 0.04 0.36 0.29 -0.22 -0.19 0.42 0.17 0.22 -0.23 7 1 0.13 -0.33 0.26 -0.39 -0.17 -0.22 -0.24 -0.21 -0.10 8 1 0.05 -0.36 0.30 0.22 -0.19 -0.42 0.17 -0.22 -0.23 9 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.01 -0.04 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 11 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.01 0.04 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02 13 1 -0.15 0.01 -0.25 0.02 -0.01 0.04 0.02 0.00 0.06 14 1 -0.14 -0.02 -0.24 -0.02 -0.01 -0.04 0.02 0.00 0.06 15 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 1 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 -0.01 0.02 17 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 -0.04 0.00 0.02 0.00 0.00 0.01 0.02 0.01 0.02 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 -0.04 20 1 0.01 0.00 0.02 0.00 0.07 0.00 0.14 0.00 0.48 21 1 0.02 0.00 0.00 0.00 0.07 0.00 0.50 0.00 0.02 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1287.6055 1290.9490 1301.5412 Red. masses -- 1.1239 2.1910 1.5832 Frc consts -- 1.0978 2.1513 1.5801 IR Inten -- 16.1734 21.8154 7.4036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.02 0.03 0.19 0.10 0.00 0.00 0.01 2 6 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 -0.01 0.06 -0.04 0.00 0.00 0.00 4 6 -0.01 -0.05 -0.02 0.03 -0.19 0.11 0.00 0.00 -0.01 5 1 0.24 -0.20 0.10 -0.21 -0.02 -0.20 -0.04 0.02 -0.02 6 1 -0.17 -0.24 0.21 0.06 -0.08 -0.34 0.03 0.02 -0.06 7 1 0.24 0.20 0.09 -0.21 0.01 -0.19 0.04 0.02 0.02 8 1 -0.17 0.24 0.21 0.06 0.07 -0.34 -0.03 0.02 0.06 9 6 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 10 1 0.02 -0.03 0.02 0.11 -0.21 0.07 0.00 0.01 0.00 11 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 12 1 0.02 0.04 0.02 0.11 0.21 0.07 0.00 0.01 0.00 13 1 -0.02 0.00 -0.05 -0.18 0.03 -0.39 0.00 0.00 0.00 14 1 -0.02 0.00 -0.05 -0.17 -0.04 -0.38 0.00 0.00 0.00 15 6 0.01 0.00 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 16 1 0.02 -0.01 0.01 -0.01 0.00 0.01 -0.12 0.15 -0.10 17 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 18 1 0.02 0.01 0.01 -0.01 0.00 0.01 0.12 0.15 0.10 19 6 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 -0.14 0.00 20 1 0.14 0.00 0.48 0.00 0.00 0.00 0.00 0.66 -0.01 21 1 0.50 0.00 0.02 0.00 0.00 0.00 0.00 0.64 0.00 22 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 0.04 -0.03 23 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.05 0.04 0.03 46 47 48 A A A Frequencies -- 1307.1488 1348.6610 1407.7167 Red. masses -- 1.3114 1.8550 3.2638 Frc consts -- 1.3202 1.9879 3.8107 IR Inten -- 0.0146 19.4564 4.2230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.04 0.11 0.13 0.02 0.00 0.03 2 6 0.04 0.02 0.07 -0.03 -0.05 -0.06 -0.09 -0.04 -0.11 3 6 -0.04 0.02 -0.07 0.03 -0.05 0.06 -0.09 0.04 -0.11 4 6 0.01 0.04 0.00 -0.04 0.11 -0.13 0.02 0.00 0.03 5 1 -0.04 -0.16 -0.11 -0.02 -0.38 -0.18 0.01 0.03 0.02 6 1 -0.03 -0.16 -0.14 -0.10 -0.43 -0.17 0.02 0.08 0.09 7 1 0.04 -0.16 0.11 0.02 -0.38 0.19 0.01 -0.03 0.02 8 1 0.03 -0.16 0.14 0.10 -0.42 0.17 0.02 -0.08 0.09 9 6 0.03 -0.06 0.02 -0.01 0.03 -0.01 0.01 0.27 0.02 10 1 -0.19 0.42 -0.15 0.10 -0.21 0.07 0.21 -0.22 0.16 11 6 -0.03 -0.06 -0.02 0.01 0.03 0.01 0.01 -0.27 0.02 12 1 0.19 0.42 0.14 -0.10 -0.21 -0.06 0.21 0.22 0.16 13 1 0.22 0.01 0.34 -0.02 -0.03 0.01 0.32 -0.02 0.39 14 1 -0.22 0.00 -0.35 0.02 -0.03 -0.01 0.32 0.03 0.39 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.09 -0.02 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 -0.01 18 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.09 0.02 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1498.7370 1610.7333 1668.9502 Red. masses -- 6.1901 8.3625 8.5362 Frc consts -- 8.1922 12.7831 14.0088 IR Inten -- 24.7792 8.0077 6.3749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.01 0.01 -0.03 -0.02 0.01 -0.05 2 6 -0.09 0.09 -0.20 0.19 -0.14 0.23 0.25 -0.15 0.29 3 6 -0.09 -0.09 -0.20 0.18 0.14 0.22 -0.25 -0.16 -0.29 4 6 0.00 0.01 0.04 -0.01 -0.01 -0.03 0.02 0.01 0.05 5 1 0.07 0.14 0.13 -0.05 -0.10 -0.08 -0.05 -0.05 -0.04 6 1 0.00 0.11 0.12 0.01 -0.12 -0.13 0.02 -0.09 -0.14 7 1 0.07 -0.13 0.13 -0.05 0.10 -0.08 0.05 -0.05 0.05 8 1 0.00 -0.11 0.12 0.01 0.11 -0.13 -0.02 -0.09 0.14 9 6 0.11 -0.06 0.10 -0.18 0.25 -0.16 -0.26 0.19 -0.25 10 1 0.08 -0.09 0.14 -0.07 0.06 -0.14 0.03 -0.29 -0.03 11 6 0.11 0.06 0.10 -0.17 -0.25 -0.15 0.26 0.20 0.25 12 1 0.08 0.10 0.14 -0.07 -0.06 -0.14 -0.03 -0.29 0.03 13 1 -0.03 -0.07 0.15 0.01 0.12 0.00 0.02 -0.17 0.08 14 1 -0.04 0.07 0.15 0.01 -0.13 0.00 -0.02 -0.17 -0.08 15 6 -0.07 0.38 0.01 0.01 0.33 -0.01 0.01 0.00 0.00 16 1 0.33 0.15 0.08 0.16 0.11 0.18 0.01 -0.01 0.01 17 6 -0.07 -0.38 0.02 0.01 -0.33 -0.01 -0.01 0.01 0.00 18 1 0.33 -0.15 0.08 0.16 -0.11 0.19 -0.01 -0.01 -0.01 19 6 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 20 1 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 21 1 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 22 8 0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2649.7350 2656.8703 2672.0200 Red. masses -- 1.0785 1.0956 1.0895 Frc consts -- 4.4613 4.5568 4.5829 IR Inten -- 0.2638 27.0299 81.3826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 0.00 0.00 0.00 -0.06 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 -0.02 0.00 0.00 0.00 -0.06 0.00 0.02 5 1 0.30 0.17 -0.37 0.00 0.00 -0.01 0.30 0.18 -0.37 6 1 0.43 -0.17 0.15 0.02 -0.01 0.01 0.43 -0.18 0.15 7 1 -0.30 0.18 0.37 0.01 0.00 -0.01 0.29 -0.18 -0.37 8 1 -0.43 -0.18 -0.15 0.02 0.01 0.01 0.43 0.18 0.15 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.66 0.00 0.20 0.04 0.00 -0.01 21 1 0.00 0.00 0.00 -0.03 0.00 0.72 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.0072 2731.8139 2733.2277 Red. masses -- 1.0402 1.0531 1.0459 Frc consts -- 4.4577 4.6304 4.6037 IR Inten -- 28.4250 8.1440 40.8886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 0.03 -0.01 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 5 1 -0.02 -0.01 0.02 0.29 0.15 -0.33 -0.32 -0.16 0.35 6 1 -0.01 0.00 0.00 -0.43 0.16 -0.12 0.47 -0.17 0.13 7 1 -0.01 0.01 0.02 -0.32 0.16 0.35 -0.30 0.15 0.33 8 1 -0.01 0.00 0.00 0.47 0.18 0.12 0.43 0.16 0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -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 1 0.00 0.00 0.00 0.02 -0.12 -0.01 -0.02 0.14 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 19 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.68 0.00 -0.24 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 -0.07 0.00 0.69 0.00 0.00 0.00 0.00 0.00 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.1650 2742.2477 2752.0586 Red. masses -- 1.0698 1.0703 1.0756 Frc consts -- 4.7259 4.7421 4.7998 IR Inten -- 55.1775 36.5919 189.7233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.06 0.03 -0.06 -0.05 -0.02 0.05 0.00 0.00 0.00 6 1 -0.10 0.04 -0.03 0.10 -0.03 0.03 -0.01 0.00 0.00 7 1 -0.05 0.02 0.05 -0.05 0.02 0.06 0.00 0.00 0.00 8 1 0.08 0.03 0.02 0.10 0.04 0.03 0.01 0.00 0.00 9 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 -0.09 -0.08 -0.12 0.08 0.07 0.10 -0.03 -0.03 -0.04 11 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.08 -0.07 0.11 0.09 -0.08 0.12 0.03 -0.02 0.04 13 1 0.10 0.62 -0.06 0.12 0.68 -0.06 0.02 0.13 -0.01 14 1 -0.12 0.67 0.05 0.11 -0.63 -0.05 -0.02 0.14 0.01 15 6 0.00 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.04 -0.03 16 1 -0.05 -0.11 -0.10 0.03 0.06 0.06 0.23 0.50 0.46 17 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.03 18 1 0.05 -0.10 0.09 0.03 -0.07 0.06 -0.22 0.46 -0.43 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2758.5983 2760.2360 2770.9265 Red. masses -- 1.0850 1.0706 1.0784 Frc consts -- 4.8647 4.8057 4.8784 IR Inten -- 57.8739 63.0509 157.1326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 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 0.02 0.01 -0.02 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.01 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.02 8 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 9 6 -0.01 -0.01 -0.01 -0.03 -0.03 -0.03 -0.03 -0.02 -0.04 10 1 0.11 0.10 0.15 0.36 0.33 0.47 0.35 0.32 0.45 11 6 -0.01 0.01 -0.01 0.03 -0.03 0.03 -0.03 0.02 -0.04 12 1 0.11 -0.10 0.15 -0.37 0.33 -0.48 0.35 -0.31 0.45 13 1 0.01 0.05 0.00 0.03 0.17 -0.02 -0.03 -0.17 0.02 14 1 0.01 -0.04 0.00 -0.03 0.16 0.01 -0.03 0.17 0.01 15 6 0.02 0.04 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 16 1 -0.21 -0.45 -0.41 0.01 0.02 0.02 0.06 0.13 0.12 17 6 0.02 -0.04 0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 18 1 -0.23 0.48 -0.45 -0.01 0.01 -0.01 0.06 -0.13 0.13 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.592921654.728951780.16728 X 0.99982 0.00000 0.01911 Y -0.00003 1.00000 0.00152 Z -0.01911 -0.00152 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09121 0.05234 0.04865 Rotational constants (GHZ): 1.90054 1.09066 1.01380 1 imaginary frequencies ignored. Zero-point vibrational energy 470665.0 (Joules/Mol) 112.49163 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 98.18 232.90 262.34 279.37 307.48 (Kelvin) 325.81 333.70 506.66 662.94 744.14 803.88 812.03 998.82 1109.67 1121.37 1146.56 1183.82 1238.49 1268.35 1324.42 1365.71 1377.37 1410.16 1420.53 1436.06 1458.91 1477.35 1506.37 1513.85 1522.48 1572.15 1589.29 1644.00 1646.17 1681.44 1686.96 1713.81 1720.46 1736.97 1830.00 1846.11 1852.57 1857.39 1872.63 1880.69 1940.42 2025.39 2156.35 2317.48 2401.24 3812.37 3822.64 3844.44 3880.39 3930.47 3932.50 3939.60 3945.48 3959.59 3969.00 3971.36 3986.74 Zero-point correction= 0.179267 (Hartree/Particle) Thermal correction to Energy= 0.188689 Thermal correction to Enthalpy= 0.189633 Thermal correction to Gibbs Free Energy= 0.144884 Sum of electronic and zero-point Energies= 0.171064 Sum of electronic and thermal Energies= 0.180486 Sum of electronic and thermal Enthalpies= 0.181430 Sum of electronic and thermal Free Energies= 0.136681 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.404 37.498 94.182 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.627 31.536 23.799 Vibration 1 0.598 1.969 4.204 Vibration 2 0.622 1.889 2.528 Vibration 3 0.630 1.864 2.304 Vibration 4 0.635 1.848 2.188 Vibration 5 0.644 1.820 2.012 Vibration 6 0.650 1.801 1.907 Vibration 7 0.653 1.792 1.864 Vibration 8 0.729 1.571 1.157 Vibration 9 0.819 1.337 0.764 Vibration 10 0.872 1.212 0.616 Vibration 11 0.914 1.121 0.526 Vibration 12 0.920 1.108 0.515 Q Log10(Q) Ln(Q) Total Bot 0.228074D-66 -66.641925 -153.448702 Total V=0 0.653007D+16 15.814918 36.415194 Vib (Bot) 0.516758D-80 -80.286713 -184.866988 Vib (Bot) 1 0.302320D+01 0.480466 1.106315 Vib (Bot) 2 0.124819D+01 0.096282 0.221696 Vib (Bot) 3 0.110064D+01 0.041646 0.095894 Vib (Bot) 4 0.102916D+01 0.012483 0.028743 Vib (Bot) 5 0.927971D+00 -0.032465 -0.074754 Vib (Bot) 6 0.871104D+00 -0.059930 -0.137994 Vib (Bot) 7 0.848471D+00 -0.071363 -0.164320 Vib (Bot) 8 0.523191D+00 -0.281340 -0.647809 Vib (Bot) 9 0.368906D+00 -0.433085 -0.997214 Vib (Bot) 10 0.312886D+00 -0.504614 -1.161917 Vib (Bot) 11 0.278517D+00 -0.555148 -1.278275 Vib (Bot) 12 0.274201D+00 -0.561931 -1.293894 Vib (V=0) 0.147955D+03 2.170129 4.996908 Vib (V=0) 1 0.356426D+01 0.551970 1.270958 Vib (V=0) 2 0.184461D+01 0.265905 0.612270 Vib (V=0) 3 0.170889D+01 0.232714 0.535844 Vib (V=0) 4 0.164419D+01 0.215952 0.497248 Vib (V=0) 5 0.155410D+01 0.191480 0.440898 Vib (V=0) 6 0.150440D+01 0.177364 0.408395 Vib (V=0) 7 0.148484D+01 0.171679 0.395304 Vib (V=0) 8 0.122369D+01 0.087672 0.201872 Vib (V=0) 9 0.112136D+01 0.049746 0.114545 Vib (V=0) 10 0.108983D+01 0.037358 0.086020 Vib (V=0) 11 0.107234D+01 0.030332 0.069842 Vib (V=0) 12 0.107025D+01 0.029486 0.067893 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598700D+06 5.777209 13.302515 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026597 0.000029808 -0.000017273 2 6 -0.015462797 -0.006443542 0.010955479 3 6 -0.015383032 0.005701883 0.010932716 4 6 0.000024743 -0.000023850 0.000001908 5 1 0.000006637 -0.000012665 0.000016948 6 1 -0.000032703 0.000001985 0.000002081 7 1 0.000008952 0.000008533 0.000017538 8 1 -0.000033819 -0.000000081 0.000001526 9 6 0.000032390 -0.000012661 0.000020859 10 1 -0.000014240 -0.000012672 -0.000027253 11 6 -0.000017248 -0.000032482 -0.000020636 12 1 -0.000018092 0.000010011 -0.000036842 13 1 0.000013284 0.000026981 0.000006243 14 1 -0.000010392 -0.000025113 0.000012932 15 6 0.015457125 0.006473426 -0.010974798 16 1 -0.000014590 0.000015965 0.000023148 17 6 0.015469965 -0.005690749 -0.010924862 18 1 -0.000002760 -0.000015690 0.000014408 19 6 0.000095866 -0.000021186 0.000015919 20 1 -0.000037367 0.000003576 -0.000026987 21 1 -0.000042815 -0.000000530 0.000012045 22 8 -0.000025532 -0.000004648 0.000004429 23 8 -0.000040172 0.000023702 -0.000009529 ------------------------------------------------------------------- Cartesian Forces: Max 0.015469965 RMS 0.004787782 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019536479 RMS 0.002217511 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00321 0.00480 0.01020 0.01044 Eigenvalues --- 0.01120 0.01690 0.01817 0.01897 0.01953 Eigenvalues --- 0.02334 0.02392 0.02728 0.02964 0.03063 Eigenvalues --- 0.03215 0.03334 0.03608 0.03915 0.04206 Eigenvalues --- 0.04779 0.04818 0.05677 0.06680 0.06689 Eigenvalues --- 0.06995 0.07174 0.07778 0.08385 0.08547 Eigenvalues --- 0.08899 0.09698 0.10132 0.10256 0.10483 Eigenvalues --- 0.11419 0.14304 0.20683 0.23758 0.24230 Eigenvalues --- 0.24585 0.25047 0.25123 0.25152 0.26399 Eigenvalues --- 0.26447 0.26782 0.26862 0.26995 0.27651 Eigenvalues --- 0.28386 0.31132 0.32255 0.32847 0.34737 Eigenvalues --- 0.36599 0.37458 0.42006 0.53655 0.54064 Eigenvalues --- 0.611891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 54.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032867 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84658 0.00028 0.00000 0.00000 0.00000 2.84658 R2 2.91070 0.00068 0.00000 -0.00012 -0.00012 2.91059 R3 2.09911 0.00001 0.00000 0.00006 0.00006 2.09917 R4 2.09526 -0.00003 0.00000 -0.00009 -0.00009 2.09517 R5 2.58887 0.00034 0.00000 -0.00005 -0.00005 2.58882 R6 2.06081 0.00002 0.00000 0.00010 0.00010 2.06090 R7 4.15740 0.01954 0.00000 0.00000 0.00000 4.15740 R8 2.84604 0.00029 0.00000 0.00001 0.00001 2.84604 R9 2.58806 0.00043 0.00000 0.00008 0.00008 2.58814 R10 2.06054 0.00003 0.00000 0.00010 0.00010 2.06065 R11 4.17569 0.01932 0.00000 0.00000 0.00000 4.17569 R12 2.09910 0.00001 0.00000 0.00005 0.00005 2.09915 R13 2.09543 -0.00003 0.00000 -0.00010 -0.00010 2.09533 R14 2.05095 0.00003 0.00000 0.00012 0.00012 2.05107 R15 2.70252 0.00076 0.00000 0.00005 0.00005 2.70256 R16 2.05109 0.00004 0.00000 0.00013 0.00013 2.05122 R17 2.02548 -0.00002 0.00000 -0.00008 -0.00008 2.02540 R18 2.60455 -0.00138 0.00000 -0.00003 -0.00003 2.60452 R19 2.66970 0.00001 0.00000 -0.00004 -0.00004 2.66967 R20 2.02496 -0.00002 0.00000 -0.00007 -0.00007 2.02488 R21 2.66873 0.00000 0.00000 -0.00011 -0.00011 2.66862 R22 2.07541 -0.00002 0.00000 -0.00013 -0.00013 2.07528 R23 2.07359 0.00001 0.00000 0.00004 0.00004 2.07363 R24 2.74680 -0.00006 0.00000 0.00007 0.00007 2.74688 R25 2.74703 -0.00004 0.00000 0.00019 0.00019 2.74722 A1 1.97593 0.00034 0.00000 0.00004 0.00004 1.97597 A2 1.87640 -0.00010 0.00000 0.00007 0.00007 1.87647 A3 1.92101 -0.00012 0.00000 -0.00003 -0.00003 1.92098 A4 1.91099 -0.00038 0.00000 0.00010 0.00010 1.91109 A5 1.92977 0.00018 0.00000 0.00008 0.00008 1.92985 A6 1.84429 0.00005 0.00000 -0.00027 -0.00027 1.84402 A7 2.11776 -0.00058 0.00000 0.00013 0.00013 2.11789 A8 1.99881 0.00028 0.00000 -0.00013 -0.00013 1.99867 A9 1.65899 0.00039 0.00000 -0.00007 -0.00007 1.65892 A10 2.11605 0.00026 0.00000 -0.00004 -0.00004 2.11601 A11 1.65100 0.00031 0.00000 -0.00038 -0.00038 1.65062 A12 1.70032 -0.00061 0.00000 0.00060 0.00060 1.70093 A13 2.11916 -0.00061 0.00000 0.00010 0.00010 2.11926 A14 1.99914 0.00028 0.00000 -0.00013 -0.00013 1.99901 A15 1.65394 0.00043 0.00000 0.00034 0.00034 1.65428 A16 2.11611 0.00028 0.00000 0.00008 0.00008 2.11619 A17 1.64764 0.00034 0.00000 -0.00031 -0.00031 1.64733 A18 1.70350 -0.00067 0.00000 -0.00017 -0.00017 1.70333 A19 1.97596 0.00033 0.00000 0.00000 0.00000 1.97596 A20 1.91101 -0.00040 0.00000 0.00009 0.00009 1.91110 A21 1.92969 0.00020 0.00000 0.00010 0.00010 1.92979 A22 1.87674 -0.00008 0.00000 0.00012 0.00012 1.87685 A23 1.92078 -0.00013 0.00000 -0.00007 -0.00007 1.92071 A24 1.84420 0.00004 0.00000 -0.00025 -0.00025 1.84396 A25 2.12751 -0.00017 0.00000 0.00003 0.00003 2.12754 A26 2.06391 0.00034 0.00000 0.00000 0.00000 2.06391 A27 2.07598 -0.00010 0.00000 -0.00005 -0.00005 2.07593 A28 2.06452 0.00033 0.00000 -0.00003 -0.00003 2.06448 A29 2.12732 -0.00017 0.00000 0.00008 0.00008 2.12740 A30 2.07572 -0.00010 0.00000 -0.00007 -0.00007 2.07565 A31 1.43660 0.00053 0.00000 -0.00043 -0.00043 1.43616 A32 1.88225 -0.00100 0.00000 0.00043 0.00043 1.88269 A33 1.78314 0.00039 0.00000 -0.00027 -0.00027 1.78287 A34 2.34383 0.00000 0.00000 -0.00004 -0.00004 2.34379 A35 1.94363 -0.00012 0.00000 0.00013 0.00013 1.94376 A36 1.91397 0.00020 0.00000 0.00000 0.00000 1.91397 A37 1.88132 -0.00098 0.00000 -0.00043 -0.00043 1.88089 A38 1.42963 0.00053 0.00000 0.00016 0.00016 1.42980 A39 1.78301 0.00038 0.00000 -0.00023 -0.00023 1.78278 A40 2.34585 -0.00001 0.00000 -0.00001 -0.00001 2.34584 A41 1.91462 0.00020 0.00000 0.00008 0.00008 1.91471 A42 1.94469 -0.00012 0.00000 0.00014 0.00014 1.94483 A43 2.02265 0.00004 0.00000 0.00073 0.00073 2.02338 A44 1.89044 0.00014 0.00000 -0.00010 -0.00010 1.89035 A45 1.89042 0.00013 0.00000 -0.00019 -0.00019 1.89023 A46 1.89740 -0.00008 0.00000 -0.00021 -0.00021 1.89719 A47 1.89724 -0.00008 0.00000 -0.00026 -0.00026 1.89698 A48 1.85907 -0.00018 0.00000 -0.00004 -0.00004 1.85903 A49 1.86847 -0.00011 0.00000 0.00000 0.00000 1.86847 A50 1.86845 -0.00011 0.00000 -0.00005 -0.00005 1.86840 D1 -0.52856 0.00028 0.00000 0.00040 0.00040 -0.52816 D2 2.94549 0.00035 0.00000 0.00054 0.00054 2.94603 D3 1.19079 0.00079 0.00000 -0.00007 -0.00007 1.19072 D4 1.58441 -0.00005 0.00000 0.00059 0.00059 1.58500 D5 -1.22473 0.00002 0.00000 0.00073 0.00073 -1.22399 D6 -2.97942 0.00046 0.00000 0.00012 0.00012 -2.97930 D7 -2.69810 -0.00011 0.00000 0.00029 0.00029 -2.69781 D8 0.77594 -0.00004 0.00000 0.00043 0.00043 0.77638 D9 -0.97875 0.00040 0.00000 -0.00018 -0.00018 -0.97893 D10 0.00389 -0.00001 0.00000 -0.00026 -0.00026 0.00362 D11 2.09767 -0.00017 0.00000 -0.00006 -0.00006 2.09761 D12 -2.16055 -0.00024 0.00000 -0.00025 -0.00025 -2.16080 D13 -2.08944 0.00016 0.00000 -0.00044 -0.00044 -2.08988 D14 0.00435 0.00000 0.00000 -0.00024 -0.00024 0.00411 D15 2.02932 -0.00007 0.00000 -0.00043 -0.00043 2.02889 D16 2.16865 0.00022 0.00000 -0.00022 -0.00022 2.16843 D17 -2.02075 0.00006 0.00000 -0.00001 -0.00001 -2.02076 D18 0.00422 0.00000 0.00000 -0.00021 -0.00021 0.00401 D19 -2.78123 0.00011 0.00000 -0.00033 -0.00033 -2.78156 D20 0.55243 -0.00027 0.00000 -0.00020 -0.00020 0.55223 D21 0.00569 0.00002 0.00000 -0.00050 -0.00050 0.00520 D22 -2.94383 -0.00036 0.00000 -0.00037 -0.00037 -2.94420 D23 1.77816 -0.00045 0.00000 -0.00003 -0.00003 1.77814 D24 -1.17136 -0.00083 0.00000 0.00010 0.00010 -1.17126 D25 2.83095 0.00023 0.00000 0.00002 0.00002 2.83096 D26 -1.11052 0.00027 0.00000 -0.00011 -0.00011 -1.11063 D27 0.90589 0.00028 0.00000 -0.00006 -0.00006 0.90583 D28 -1.32176 -0.00025 0.00000 0.00008 0.00008 -1.32168 D29 1.01996 -0.00021 0.00000 -0.00004 -0.00004 1.01991 D30 3.03637 -0.00020 0.00000 0.00001 0.00001 3.03637 D31 0.81375 -0.00003 0.00000 0.00007 0.00007 0.81382 D32 -3.12771 0.00001 0.00000 -0.00006 -0.00006 -3.12777 D33 -1.11131 0.00002 0.00000 -0.00001 -0.00001 -1.11131 D34 0.52184 -0.00027 0.00000 -0.00006 -0.00006 0.52178 D35 -1.59141 0.00007 0.00000 -0.00025 -0.00025 -1.59166 D36 2.69114 0.00013 0.00000 0.00002 0.00002 2.69115 D37 -2.94646 -0.00036 0.00000 0.00012 0.00012 -2.94634 D38 1.22347 -0.00001 0.00000 -0.00007 -0.00007 1.22340 D39 -0.77717 0.00005 0.00000 0.00020 0.00020 -0.77697 D40 -1.19060 -0.00084 0.00000 0.00008 0.00008 -1.19052 D41 2.97933 -0.00050 0.00000 -0.00011 -0.00011 2.97922 D42 0.97869 -0.00044 0.00000 0.00015 0.00015 0.97885 D43 -0.54878 0.00027 0.00000 0.00030 0.00030 -0.54848 D44 2.78394 -0.00012 0.00000 0.00047 0.00047 2.78442 D45 2.94128 0.00037 0.00000 0.00015 0.00015 2.94143 D46 -0.00918 -0.00002 0.00000 0.00032 0.00032 -0.00886 D47 1.16716 0.00089 0.00000 0.00053 0.00053 1.16769 D48 -1.78330 0.00050 0.00000 0.00070 0.00070 -1.78260 D49 1.11287 -0.00028 0.00000 -0.00027 -0.00027 1.11260 D50 -2.82876 -0.00024 0.00000 -0.00027 -0.00027 -2.82903 D51 -0.90385 -0.00029 0.00000 -0.00009 -0.00009 -0.90393 D52 -1.01779 0.00023 0.00000 -0.00037 -0.00037 -1.01815 D53 1.32377 0.00027 0.00000 -0.00037 -0.00037 1.32340 D54 -3.03450 0.00021 0.00000 -0.00019 -0.00019 -3.03469 D55 3.12996 -0.00001 0.00000 -0.00036 -0.00036 3.12960 D56 -0.81167 0.00003 0.00000 -0.00036 -0.00036 -0.81203 D57 1.11324 -0.00003 0.00000 -0.00018 -0.00018 1.11307 D58 -0.00113 0.00000 0.00000 -0.00016 -0.00016 -0.00130 D59 2.95510 0.00037 0.00000 -0.00031 -0.00031 2.95478 D60 -2.95645 -0.00035 0.00000 -0.00005 -0.00005 -2.95650 D61 -0.00022 0.00001 0.00000 -0.00020 -0.00020 -0.00042 D62 -0.00107 0.00001 0.00000 0.00021 0.00021 -0.00086 D63 -1.67957 0.00024 0.00000 0.00041 0.00041 -1.67916 D64 1.92714 0.00006 0.00000 -0.00023 -0.00023 1.92691 D65 1.68770 -0.00024 0.00000 0.00001 0.00001 1.68771 D66 0.00920 -0.00001 0.00000 0.00021 0.00021 0.00941 D67 -2.66727 -0.00019 0.00000 -0.00043 -0.00043 -2.66771 D68 -1.92959 -0.00004 0.00000 0.00031 0.00031 -1.92929 D69 2.67509 0.00019 0.00000 0.00051 0.00051 2.67560 D70 -0.00138 0.00000 0.00000 -0.00013 -0.00013 -0.00151 D71 -1.98047 0.00071 0.00000 -0.00050 -0.00050 -1.98096 D72 2.79461 0.00001 0.00000 0.00005 0.00005 2.79466 D73 0.01271 -0.00015 0.00000 -0.00014 -0.00014 0.01257 D74 1.98179 -0.00070 0.00000 -0.00022 -0.00022 1.98157 D75 -0.01052 0.00015 0.00000 0.00035 0.00035 -0.01018 D76 -2.80073 0.00000 0.00000 -0.00010 -0.00010 -2.80083 D77 -2.04884 0.00011 0.00000 0.00063 0.00063 -2.04821 D78 2.02290 0.00002 0.00000 -0.00008 -0.00008 2.02281 D79 -0.01869 0.00024 0.00000 0.00034 0.00034 -0.01834 D80 2.04805 -0.00010 0.00000 -0.00064 -0.00064 2.04741 D81 -2.02381 -0.00002 0.00000 -0.00003 -0.00003 -2.02383 D82 0.01788 -0.00024 0.00000 -0.00042 -0.00042 0.01746 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001488 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-1.468627D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5063 -DE/DX = 0.0003 ! ! R2 R(1,4) 1.5403 -DE/DX = 0.0007 ! ! R3 R(1,5) 1.1108 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.37 -DE/DX = 0.0003 ! ! R6 R(2,14) 1.0905 -DE/DX = 0.0 ! ! R7 R(2,15) 2.2 -DE/DX = 0.0195 ! ! R8 R(3,4) 1.5061 -DE/DX = 0.0003 ! ! R9 R(3,11) 1.3695 -DE/DX = 0.0004 ! ! R10 R(3,13) 1.0904 -DE/DX = 0.0 ! ! R11 R(3,17) 2.2097 -DE/DX = 0.0193 ! ! R12 R(4,7) 1.1108 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1089 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0853 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4301 -DE/DX = 0.0008 ! ! R16 R(11,12) 1.0854 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0718 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3783 -DE/DX = -0.0014 ! ! R19 R(15,22) 1.4127 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0716 -DE/DX = 0.0 ! ! R21 R(17,23) 1.4122 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0983 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0973 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4535 -DE/DX = -0.0001 ! ! R25 R(19,23) 1.4537 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.2126 -DE/DX = 0.0003 ! ! A2 A(2,1,5) 107.5097 -DE/DX = -0.0001 ! ! A3 A(2,1,6) 110.0658 -DE/DX = -0.0001 ! ! A4 A(4,1,5) 109.4918 -DE/DX = -0.0004 ! ! A5 A(4,1,6) 110.5675 -DE/DX = 0.0002 ! ! A6 A(5,1,6) 105.6698 -DE/DX = 0.0 ! ! A7 A(1,2,9) 121.3388 -DE/DX = -0.0006 ! ! A8 A(1,2,14) 114.5233 -DE/DX = 0.0003 ! ! A9 A(1,2,15) 95.0532 -DE/DX = 0.0004 ! ! A10 A(9,2,14) 121.241 -DE/DX = 0.0003 ! ! A11 A(9,2,15) 94.5951 -DE/DX = 0.0003 ! ! A12 A(14,2,15) 97.4213 -DE/DX = -0.0006 ! ! A13 A(4,3,11) 121.4191 -DE/DX = -0.0006 ! ! A14 A(4,3,13) 114.5423 -DE/DX = 0.0003 ! ! A15 A(4,3,17) 94.7636 -DE/DX = 0.0004 ! ! A16 A(11,3,13) 121.2443 -DE/DX = 0.0003 ! ! A17 A(11,3,17) 94.4029 -DE/DX = 0.0003 ! ! A18 A(13,3,17) 97.6034 -DE/DX = -0.0007 ! ! A19 A(1,4,3) 113.2144 -DE/DX = 0.0003 ! ! A20 A(1,4,7) 109.493 -DE/DX = -0.0004 ! ! A21 A(1,4,8) 110.5633 -DE/DX = 0.0002 ! ! A22 A(3,4,7) 107.5291 -DE/DX = -0.0001 ! ! A23 A(3,4,8) 110.0527 -DE/DX = -0.0001 ! ! A24 A(7,4,8) 105.6651 -DE/DX = 0.0 ! ! A25 A(2,9,10) 121.8974 -DE/DX = -0.0002 ! ! A26 A(2,9,11) 118.2532 -DE/DX = 0.0003 ! ! A27 A(10,9,11) 118.9451 -DE/DX = -0.0001 ! ! A28 A(3,11,9) 118.288 -DE/DX = 0.0003 ! ! A29 A(3,11,12) 121.8865 -DE/DX = -0.0002 ! ! A30 A(9,11,12) 118.9302 -DE/DX = -0.0001 ! ! A31 A(2,15,16) 82.3108 -DE/DX = 0.0005 ! ! A32 A(2,15,17) 107.8452 -DE/DX = -0.001 ! ! A33 A(2,15,22) 102.1666 -DE/DX = 0.0004 ! ! A34 A(16,15,17) 134.2918 -DE/DX = 0.0 ! ! A35 A(16,15,22) 111.3617 -DE/DX = -0.0001 ! ! A36 A(17,15,22) 109.6622 -DE/DX = 0.0002 ! ! A37 A(3,17,15) 107.7915 -DE/DX = -0.001 ! ! A38 A(3,17,18) 81.9119 -DE/DX = 0.0005 ! ! A39 A(3,17,23) 102.1591 -DE/DX = 0.0004 ! ! A40 A(15,17,18) 134.4072 -DE/DX = 0.0 ! ! A41 A(15,17,23) 109.6997 -DE/DX = 0.0002 ! ! A42 A(18,17,23) 111.4227 -DE/DX = -0.0001 ! ! A43 A(20,19,21) 115.8891 -DE/DX = 0.0 ! ! A44 A(20,19,22) 108.3145 -DE/DX = 0.0001 ! ! A45 A(20,19,23) 108.3132 -DE/DX = 0.0001 ! ! A46 A(21,19,22) 108.7128 -DE/DX = -0.0001 ! ! A47 A(21,19,23) 108.7038 -DE/DX = -0.0001 ! ! A48 A(22,19,23) 106.5167 -DE/DX = -0.0002 ! ! A49 A(15,22,19) 107.0555 -DE/DX = -0.0001 ! ! A50 A(17,23,19) 107.0542 -DE/DX = -0.0001 ! ! D1 D(4,1,2,9) -30.2841 -DE/DX = 0.0003 ! ! D2 D(4,1,2,14) 168.764 -DE/DX = 0.0003 ! ! D3 D(4,1,2,15) 68.2273 -DE/DX = 0.0008 ! ! D4 D(5,1,2,9) 90.7803 -DE/DX = -0.0001 ! ! D5 D(5,1,2,14) -70.1716 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -170.7083 -DE/DX = 0.0005 ! ! D7 D(6,1,2,9) -154.5898 -DE/DX = -0.0001 ! ! D8 D(6,1,2,14) 44.4583 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -56.0784 -DE/DX = 0.0004 ! ! D10 D(2,1,4,3) 0.2226 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.1877 -DE/DX = -0.0002 ! ! D12 D(2,1,4,8) -123.7902 -DE/DX = -0.0002 ! ! D13 D(5,1,4,3) -119.7158 -DE/DX = 0.0002 ! ! D14 D(5,1,4,7) 0.2492 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.2713 -DE/DX = -0.0001 ! ! D16 D(6,1,4,3) 124.2547 -DE/DX = 0.0002 ! ! D17 D(6,1,4,7) -115.7803 -DE/DX = 0.0001 ! ! D18 D(6,1,4,8) 0.2418 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -159.3528 -DE/DX = 0.0001 ! ! D20 D(1,2,9,11) 31.6517 -DE/DX = -0.0003 ! ! D21 D(14,2,9,10) 0.3262 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -168.6693 -DE/DX = -0.0004 ! ! D23 D(15,2,9,10) 101.8813 -DE/DX = -0.0004 ! ! D24 D(15,2,9,11) -67.1142 -DE/DX = -0.0008 ! ! D25 D(1,2,15,16) 162.2012 -DE/DX = 0.0002 ! ! D26 D(1,2,15,17) -63.6281 -DE/DX = 0.0003 ! ! D27 D(1,2,15,22) 51.9037 -DE/DX = 0.0003 ! ! D28 D(9,2,15,16) -75.7313 -DE/DX = -0.0003 ! ! D29 D(9,2,15,17) 58.4394 -DE/DX = -0.0002 ! ! D30 D(9,2,15,22) 173.9711 -DE/DX = -0.0002 ! ! D31 D(14,2,15,16) 46.6244 -DE/DX = 0.0 ! ! D32 D(14,2,15,17) -179.2049 -DE/DX = 0.0 ! ! D33 D(14,2,15,22) -63.6731 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 29.8994 -DE/DX = -0.0003 ! ! D35 D(11,3,4,7) -91.1809 -DE/DX = 0.0001 ! ! D36 D(11,3,4,8) 154.1909 -DE/DX = 0.0001 ! ! D37 D(13,3,4,1) -168.82 -DE/DX = -0.0004 ! ! D38 D(13,3,4,7) 70.0997 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -44.5286 -DE/DX = 0.0 ! ! D40 D(17,3,4,1) -68.2164 -DE/DX = -0.0008 ! ! D41 D(17,3,4,7) 170.7032 -DE/DX = -0.0005 ! ! D42 D(17,3,4,8) 56.075 -DE/DX = -0.0004 ! ! D43 D(4,3,11,9) -31.4429 -DE/DX = 0.0003 ! ! D44 D(4,3,11,12) 159.5082 -DE/DX = -0.0001 ! ! D45 D(13,3,11,9) 168.5232 -DE/DX = 0.0004 ! ! D46 D(13,3,11,12) -0.5257 -DE/DX = 0.0 ! ! D47 D(17,3,11,9) 66.8732 -DE/DX = 0.0009 ! ! D48 D(17,3,11,12) -102.1757 -DE/DX = 0.0005 ! ! D49 D(4,3,17,15) 63.7626 -DE/DX = -0.0003 ! ! D50 D(4,3,17,18) -162.0761 -DE/DX = -0.0002 ! ! D51 D(4,3,17,23) -51.7867 -DE/DX = -0.0003 ! ! D52 D(11,3,17,15) -58.3148 -DE/DX = 0.0002 ! ! D53 D(11,3,17,18) 75.8465 -DE/DX = 0.0003 ! ! D54 D(11,3,17,23) -173.8641 -DE/DX = 0.0002 ! ! D55 D(13,3,17,15) 179.3334 -DE/DX = 0.0 ! ! D56 D(13,3,17,18) -46.5053 -DE/DX = 0.0 ! ! D57 D(13,3,17,23) 63.7841 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0649 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 169.3146 -DE/DX = 0.0004 ! ! D60 D(10,9,11,3) -169.3924 -DE/DX = -0.0004 ! ! D61 D(10,9,11,12) -0.0129 -DE/DX = 0.0 ! ! D62 D(2,15,17,3) -0.0614 -DE/DX = 0.0 ! ! D63 D(2,15,17,18) -96.2321 -DE/DX = 0.0002 ! ! D64 D(2,15,17,23) 110.417 -DE/DX = 0.0001 ! ! D65 D(16,15,17,3) 96.6981 -DE/DX = -0.0002 ! ! D66 D(16,15,17,18) 0.5274 -DE/DX = 0.0 ! ! D67 D(16,15,17,23) -152.8235 -DE/DX = -0.0002 ! ! D68 D(22,15,17,3) -110.5576 -DE/DX = 0.0 ! ! D69 D(22,15,17,18) 153.2716 -DE/DX = 0.0002 ! ! D70 D(22,15,17,23) -0.0792 -DE/DX = 0.0 ! ! D71 D(2,15,22,19) -113.4724 -DE/DX = 0.0007 ! ! D72 D(16,15,22,19) 160.1192 -DE/DX = 0.0 ! ! D73 D(17,15,22,19) 0.7282 -DE/DX = -0.0002 ! ! D74 D(3,17,23,19) 113.5482 -DE/DX = -0.0007 ! ! D75 D(15,17,23,19) -0.6028 -DE/DX = 0.0001 ! ! D76 D(18,17,23,19) -160.4698 -DE/DX = 0.0 ! ! D77 D(20,19,22,15) -117.3899 -DE/DX = 0.0001 ! ! D78 D(21,19,22,15) 115.9036 -DE/DX = 0.0 ! ! D79 D(23,19,22,15) -1.0706 -DE/DX = 0.0002 ! ! D80 D(20,19,23,17) 117.3446 -DE/DX = -0.0001 ! ! D81 D(21,19,23,17) -115.9557 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 11:45:08 2017.