Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6908. 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 22-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp16 15_ex2_exo_optimisationB3L.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70288 0.17572 0. C -0.60328 0.70605 -1.45379 C -0.60327 -1.89869 -1.45386 C -0.70287 -1.36844 -0.00004 H 0.14371 0.56289 0.59272 H -1.62164 0.57042 0.46971 H 0.14371 -1.75564 0.59266 H -1.62164 -1.76317 0.46964 C 0.62503 0.07472 -2.08325 H 1.40537 0.71205 -2.46709 C 0.62504 -1.26731 -2.08328 H 1.40539 -1.90461 -2.46716 H -0.57772 -3.00548 -1.46497 H -0.57775 1.81284 -1.46483 C -1.8139 -1.37504 -2.27503 H -1.85199 -1.8273 -3.28452 C -1.81391 0.18243 -2.275 H -1.85196 0.63474 -3.28447 O -3.0715 -1.75406 -1.67569 O -3.07152 0.56142 -1.67569 C -3.69076 -0.59633 -1.08792 H -4.7458 -0.59634 -1.39745 H -3.51505 -0.59634 -0.0029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 estimate D2E/DX2 ! ! R2 R(1,4) 1.5442 estimate D2E/DX2 ! ! R3 R(1,5) 1.1036 estimate D2E/DX2 ! ! R4 R(1,6) 1.1048 estimate D2E/DX2 ! ! R5 R(2,9) 1.5177 estimate D2E/DX2 ! ! R6 R(2,14) 1.1071 estimate D2E/DX2 ! ! R7 R(2,17) 1.5538 estimate D2E/DX2 ! ! R8 R(3,4) 1.5507 estimate D2E/DX2 ! ! R9 R(3,11) 1.5177 estimate D2E/DX2 ! ! R10 R(3,13) 1.1071 estimate D2E/DX2 ! ! R11 R(3,15) 1.5538 estimate D2E/DX2 ! ! R12 R(4,7) 1.1036 estimate D2E/DX2 ! ! R13 R(4,8) 1.1048 estimate D2E/DX2 ! ! R14 R(9,10) 1.0782 estimate D2E/DX2 ! ! R15 R(9,11) 1.342 estimate D2E/DX2 ! ! R16 R(11,12) 1.0782 estimate D2E/DX2 ! ! R17 R(15,16) 1.1068 estimate D2E/DX2 ! ! R18 R(15,17) 1.5575 estimate D2E/DX2 ! ! R19 R(15,19) 1.4437 estimate D2E/DX2 ! ! R20 R(17,18) 1.1068 estimate D2E/DX2 ! ! R21 R(17,20) 1.4437 estimate D2E/DX2 ! ! R22 R(19,21) 1.4385 estimate D2E/DX2 ! ! R23 R(20,21) 1.4385 estimate D2E/DX2 ! ! R24 R(21,22) 1.0995 estimate D2E/DX2 ! ! R25 R(21,23) 1.0992 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.9969 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.528 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.2576 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.5388 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.9333 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.5149 estimate D2E/DX2 ! ! A7 A(1,2,9) 107.3696 estimate D2E/DX2 ! ! A8 A(1,2,14) 110.6538 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.2813 estimate D2E/DX2 ! ! A10 A(9,2,14) 113.1433 estimate D2E/DX2 ! ! A11 A(9,2,17) 105.7352 estimate D2E/DX2 ! ! A12 A(14,2,17) 110.4623 estimate D2E/DX2 ! ! A13 A(4,3,11) 107.3696 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.6541 estimate D2E/DX2 ! ! A15 A(4,3,15) 109.2807 estimate D2E/DX2 ! ! A16 A(11,3,13) 113.1431 estimate D2E/DX2 ! ! A17 A(11,3,15) 105.7357 estimate D2E/DX2 ! ! A18 A(13,3,15) 110.4623 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.9969 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.5386 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.9333 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.528 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.2576 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.515 estimate D2E/DX2 ! ! A25 A(2,9,10) 119.177 estimate D2E/DX2 ! ! A26 A(2,9,11) 114.5811 estimate D2E/DX2 ! ! A27 A(10,9,11) 126.2354 estimate D2E/DX2 ! ! A28 A(3,11,9) 114.5811 estimate D2E/DX2 ! ! A29 A(3,11,12) 119.177 estimate D2E/DX2 ! ! A30 A(9,11,12) 126.2354 estimate D2E/DX2 ! ! A31 A(3,15,16) 111.7852 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.6949 estimate D2E/DX2 ! ! A33 A(3,15,19) 111.7667 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.1189 estimate D2E/DX2 ! ! A35 A(16,15,19) 103.9678 estimate D2E/DX2 ! ! A36 A(17,15,19) 105.2194 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.6949 estimate D2E/DX2 ! ! A38 A(2,17,18) 111.7845 estimate D2E/DX2 ! ! A39 A(2,17,20) 111.7679 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.1191 estimate D2E/DX2 ! ! A41 A(15,17,20) 105.2192 estimate D2E/DX2 ! ! A42 A(18,17,20) 103.9674 estimate D2E/DX2 ! ! A43 A(15,19,21) 109.4703 estimate D2E/DX2 ! ! A44 A(17,20,21) 109.4704 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1857 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.3404 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.5431 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3402 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.544 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5494 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -54.7148 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -178.6329 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 59.5189 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 66.9671 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -56.9509 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -178.7992 estimate D2E/DX2 ! ! D7 D(6,1,2,9) -176.7119 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 59.3701 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -62.4781 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0004 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 121.078 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.9961 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -121.0772 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0003 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 117.9263 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.9968 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -117.9256 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0004 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -121.6181 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 57.5132 estimate D2E/DX2 ! ! D21 D(14,2,9,10) 0.7678 estimate D2E/DX2 ! ! D22 D(14,2,9,11) 179.8991 estimate D2E/DX2 ! ! D23 D(17,2,9,10) 121.7931 estimate D2E/DX2 ! ! D24 D(17,2,9,11) -59.0757 estimate D2E/DX2 ! ! D25 D(1,2,17,15) -59.3341 estimate D2E/DX2 ! ! D26 D(1,2,17,18) 173.043 estimate D2E/DX2 ! ! D27 D(1,2,17,20) 56.9721 estimate D2E/DX2 ! ! D28 D(9,2,17,15) 55.9529 estimate D2E/DX2 ! ! D29 D(9,2,17,18) -71.67 estimate D2E/DX2 ! ! D30 D(9,2,17,20) 172.2591 estimate D2E/DX2 ! ! D31 D(14,2,17,15) 178.7022 estimate D2E/DX2 ! ! D32 D(14,2,17,18) 51.0794 estimate D2E/DX2 ! ! D33 D(14,2,17,20) -64.9915 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 54.7143 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -66.9675 estimate D2E/DX2 ! ! D36 D(11,3,4,8) 176.7114 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 178.6322 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 56.9504 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -59.3707 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -59.5198 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 178.7984 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 62.4773 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -57.5135 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 121.6184 estimate D2E/DX2 ! ! D45 D(13,3,11,9) -179.8995 estimate D2E/DX2 ! ! D46 D(13,3,11,12) -0.7677 estimate D2E/DX2 ! ! D47 D(15,3,11,9) 59.0749 estimate D2E/DX2 ! ! D48 D(15,3,11,12) -121.7932 estimate D2E/DX2 ! ! D49 D(4,3,15,16) -173.0415 estimate D2E/DX2 ! ! D50 D(4,3,15,17) 59.3354 estimate D2E/DX2 ! ! D51 D(4,3,15,19) -56.9704 estimate D2E/DX2 ! ! D52 D(11,3,15,16) 71.6716 estimate D2E/DX2 ! ! D53 D(11,3,15,17) -55.9515 estimate D2E/DX2 ! ! D54 D(11,3,15,19) -172.2574 estimate D2E/DX2 ! ! D55 D(13,3,15,16) -51.0779 estimate D2E/DX2 ! ! D56 D(13,3,15,17) -178.701 estimate D2E/DX2 ! ! D57 D(13,3,15,19) 64.9931 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 0.0003 estimate D2E/DX2 ! ! D59 D(2,9,11,12) -179.0599 estimate D2E/DX2 ! ! D60 D(10,9,11,3) 179.0599 estimate D2E/DX2 ! ! D61 D(10,9,11,12) -0.0003 estimate D2E/DX2 ! ! D62 D(3,15,17,2) -0.0008 estimate D2E/DX2 ! ! D63 D(3,15,17,18) 126.3083 estimate D2E/DX2 ! ! D64 D(3,15,17,20) -120.3712 estimate D2E/DX2 ! ! D65 D(16,15,17,2) -126.3107 estimate D2E/DX2 ! ! D66 D(16,15,17,18) -0.0016 estimate D2E/DX2 ! ! D67 D(16,15,17,20) 113.3189 estimate D2E/DX2 ! ! D68 D(19,15,17,2) 120.3683 estimate D2E/DX2 ! ! D69 D(19,15,17,18) -113.3226 estimate D2E/DX2 ! ! D70 D(19,15,17,20) -0.0021 estimate D2E/DX2 ! ! D71 D(3,15,19,21) 107.7622 estimate D2E/DX2 ! ! D72 D(16,15,19,21) -131.4998 estimate D2E/DX2 ! ! D73 D(17,15,19,21) -11.2311 estimate D2E/DX2 ! ! D74 D(2,17,20,21) -107.759 estimate D2E/DX2 ! ! D75 D(15,17,20,21) 11.2346 estimate D2E/DX2 ! ! D76 D(18,17,20,21) 131.5033 estimate D2E/DX2 ! ! D77 D(15,19,21,20) 18.4624 estimate D2E/DX2 ! ! D78 D(15,19,21,22) 133.5117 estimate D2E/DX2 ! ! D79 D(15,19,21,23) -100.3115 estimate D2E/DX2 ! ! D80 D(17,20,21,19) -18.4639 estimate D2E/DX2 ! ! D81 D(17,20,21,22) -133.5133 estimate D2E/DX2 ! ! D82 D(17,20,21,23) 100.3094 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702875 0.175719 0.000000 2 6 0 -0.603283 0.706052 -1.453787 3 6 0 -0.603269 -1.898690 -1.453861 4 6 0 -0.702873 -1.368437 -0.000043 5 1 0 0.143713 0.562892 0.592723 6 1 0 -1.621643 0.570424 0.469713 7 1 0 0.143714 -1.755639 0.592664 8 1 0 -1.621643 -1.763172 0.469642 9 6 0 0.625030 0.074723 -2.083250 10 1 0 1.405375 0.712049 -2.467086 11 6 0 0.625038 -1.267313 -2.083284 12 1 0 1.405388 -1.904610 -2.467156 13 1 0 -0.577722 -3.005475 -1.464971 14 1 0 -0.577751 1.812838 -1.464831 15 6 0 -1.813904 -1.375040 -2.275031 16 1 0 -1.851988 -1.827300 -3.284518 17 6 0 -1.813906 0.182434 -2.274998 18 1 0 -1.851963 0.634741 -3.284466 19 8 0 -3.071498 -1.754062 -1.675693 20 8 0 -3.071523 0.561420 -1.675691 21 6 0 -3.690763 -0.596326 -1.087923 22 1 0 -4.745804 -0.596335 -1.397450 23 1 0 -3.515050 -0.596335 -0.002900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550699 0.000000 3 C 2.535115 2.604742 0.000000 4 C 1.544156 2.535112 1.550702 0.000000 5 H 1.103601 2.183278 3.287229 2.190459 0.000000 6 H 1.104788 2.180666 3.291466 2.196359 1.769653 7 H 2.190458 3.287231 2.183280 1.103602 2.318531 8 H 2.196360 3.291459 2.180668 1.104789 2.922705 9 C 2.472542 1.517746 2.408154 2.861082 2.762391 10 H 3.289207 2.249782 3.446336 3.854793 3.313076 11 C 2.861078 2.408155 1.517744 2.472543 3.277551 12 H 3.854789 3.446336 2.249779 3.289208 4.128347 13 H 3.504540 3.711632 1.107136 2.200357 4.181844 14 H 2.200351 1.107136 3.711632 3.504536 2.513246 15 C 2.969007 2.543814 1.553759 2.531799 3.976413 16 H 4.015047 3.365815 2.217138 3.509814 4.972810 17 C 2.531808 1.553760 2.543813 2.969009 3.492971 18 H 3.509818 2.217132 3.365802 4.015042 4.361247 19 O 3.484591 3.491918 2.482394 2.926926 4.566352 20 O 2.926978 2.482412 3.491938 3.484630 3.934901 21 C 3.272171 3.370842 3.370858 3.272174 4.344141 22 H 4.346747 4.342795 4.342799 4.346743 5.404810 23 H 2.916231 3.504236 3.504267 2.916246 3.883957 6 7 8 9 10 6 H 0.000000 7 H 2.922699 0.000000 8 H 2.333596 1.769654 0.000000 9 C 3.436696 3.277561 3.865573 0.000000 10 H 4.219915 4.128358 4.890187 1.078171 0.000000 11 C 3.865572 2.762396 3.436696 1.342036 2.161968 12 H 4.890185 3.313082 4.219918 2.161967 2.616659 13 H 4.197598 2.513249 2.525038 3.364001 4.330923 14 H 2.525027 4.181845 4.197588 2.202310 2.479726 15 C 3.369780 3.492964 2.778640 2.843764 3.841430 16 H 4.460537 4.361250 3.761767 3.346095 4.210333 17 C 2.778658 3.976417 3.369777 2.448832 3.268204 18 H 3.761787 4.972804 4.460534 2.809276 3.359217 19 O 3.479667 3.934849 2.589329 4.144258 5.172079 20 O 2.589400 4.566393 3.479703 3.750664 4.548803 21 C 2.840562 4.344145 2.840563 4.479626 5.439169 22 H 3.822042 5.404806 3.822031 5.455868 6.379106 23 H 2.273693 3.883972 2.273718 4.681713 5.656383 11 12 13 14 15 11 C 0.000000 12 H 1.078170 0.000000 13 H 2.202306 2.479718 0.000000 14 H 3.364003 4.330925 4.818313 0.000000 15 C 2.448839 3.268210 2.200605 3.513839 0.000000 16 H 2.809307 3.359249 2.514478 4.264451 1.106821 17 C 2.843760 3.841423 3.513838 2.200606 1.557474 18 H 3.346070 4.210301 4.264437 2.514478 2.249362 19 O 3.750658 4.548801 2.798099 4.357294 1.443747 20 O 4.144268 5.172084 4.357314 2.798108 2.385517 21 C 4.479632 5.439177 3.954388 3.954361 2.353342 22 H 5.455871 6.379108 4.814709 4.814698 3.157937 23 H 4.681724 5.656399 4.070565 4.070514 2.943273 16 17 18 19 20 16 H 0.000000 17 C 2.249358 0.000000 18 H 2.462041 1.106822 0.000000 19 O 2.020120 2.385523 3.127586 0.000000 20 O 3.127551 1.443745 2.020114 2.315482 0.000000 21 C 3.117919 2.353339 3.117934 1.438512 1.438508 22 H 3.667488 3.157942 3.667519 2.054520 2.054515 23 H 3.879442 2.943264 3.879444 2.082140 2.082149 21 22 23 21 C 0.000000 22 H 1.099508 0.000000 23 H 1.099159 1.859980 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 0.693398 0.772040 1.424302 2 6 0 0.792990 1.302373 -0.029485 3 6 0 0.793004 -1.302369 -0.029559 4 6 0 0.693400 -0.772116 1.424259 5 1 0 1.539986 1.159213 2.017025 6 1 0 -0.225370 1.166745 1.894015 7 1 0 1.539987 -1.159318 2.016966 8 1 0 -0.225370 -1.166851 1.893944 9 6 0 2.021303 0.671044 -0.658948 10 1 0 2.801648 1.308370 -1.042784 11 6 0 2.021311 -0.670992 -0.658982 12 1 0 2.801661 -1.308289 -1.042854 13 1 0 0.818551 -2.409154 -0.040669 14 1 0 0.818522 2.409159 -0.040529 15 6 0 -0.417631 -0.778719 -0.850729 16 1 0 -0.455715 -1.230979 -1.860216 17 6 0 -0.417633 0.778755 -0.850696 18 1 0 -0.455690 1.231062 -1.860164 19 8 0 -1.675225 -1.157741 -0.251391 20 8 0 -1.675250 1.157741 -0.251389 21 6 0 -2.294490 -0.000005 0.336379 22 1 0 -3.349531 -0.000014 0.026852 23 1 0 -2.118777 -0.000014 1.421402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949093 1.1849614 1.0822291 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1504272603 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580171288 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14763 -10.27742 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19395 -10.19393 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06645 -0.98008 -0.86155 -0.74917 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63807 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50804 -0.49502 -0.47927 Alpha occ. eigenvalues -- -0.44840 -0.43074 -0.42883 -0.40658 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35265 -0.32934 Alpha occ. eigenvalues -- -0.32199 -0.30265 -0.30192 -0.26083 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09617 0.10964 0.12301 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14129 0.15495 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19827 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21294 0.22476 0.22575 0.24148 0.24397 Alpha virt. eigenvalues -- 0.25304 0.27978 0.31427 0.34448 0.39524 Alpha virt. eigenvalues -- 0.42258 0.48624 0.49999 0.51478 0.53132 Alpha virt. eigenvalues -- 0.54811 0.55662 0.56265 0.59283 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62275 0.63955 0.64069 0.66157 Alpha virt. eigenvalues -- 0.67635 0.67882 0.71029 0.71287 0.76818 Alpha virt. eigenvalues -- 0.79122 0.80528 0.80981 0.82923 0.83011 Alpha virt. eigenvalues -- 0.83961 0.84421 0.85291 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87999 0.89806 0.91348 0.91364 0.93357 Alpha virt. eigenvalues -- 0.93758 0.94216 0.96162 1.03121 1.03662 Alpha virt. eigenvalues -- 1.07406 1.10333 1.11336 1.16168 1.17374 Alpha virt. eigenvalues -- 1.20413 1.22199 1.25961 1.30555 1.33185 Alpha virt. eigenvalues -- 1.37715 1.39371 1.49003 1.49427 1.53749 Alpha virt. eigenvalues -- 1.58190 1.58969 1.63598 1.64060 1.67748 Alpha virt. eigenvalues -- 1.69806 1.71823 1.73120 1.76150 1.77609 Alpha virt. eigenvalues -- 1.79277 1.82335 1.82693 1.86583 1.89716 Alpha virt. eigenvalues -- 1.92389 1.93223 1.96652 1.99089 2.00906 Alpha virt. eigenvalues -- 2.02538 2.04852 2.05061 2.07266 2.10164 Alpha virt. eigenvalues -- 2.11854 2.12481 2.18822 2.19886 2.20278 Alpha virt. eigenvalues -- 2.23604 2.25161 2.30641 2.35091 2.37166 Alpha virt. eigenvalues -- 2.38500 2.40628 2.42827 2.43781 2.44723 Alpha virt. eigenvalues -- 2.47305 2.53461 2.57490 2.60879 2.66171 Alpha virt. eigenvalues -- 2.66694 2.69714 2.69735 2.73107 2.77436 Alpha virt. eigenvalues -- 2.78664 2.82348 2.87194 2.89518 2.91332 Alpha virt. eigenvalues -- 2.99837 3.15198 3.99749 4.17102 4.18461 Alpha virt. eigenvalues -- 4.26441 4.28145 4.41681 4.42835 4.55718 Alpha virt. eigenvalues -- 4.56501 4.70947 5.02851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092637 0.345121 -0.039870 0.356038 0.368139 0.360278 2 C 0.345121 5.068157 0.008564 -0.039869 -0.030132 -0.033161 3 C -0.039870 0.008564 5.068152 0.345120 0.001718 0.001513 4 C 0.356038 -0.039869 0.345120 5.092640 -0.031219 -0.034276 5 H 0.368139 -0.030132 0.001718 -0.031219 0.593569 -0.035493 6 H 0.360278 -0.033161 0.001513 -0.034276 -0.035493 0.592700 7 H -0.031219 0.001718 -0.030132 0.368138 -0.011334 0.004334 8 H -0.034275 0.001513 -0.033160 0.360278 0.004334 -0.010892 9 C -0.027277 0.343017 -0.049408 -0.034148 -0.004724 0.005231 10 H 0.003723 -0.044067 0.005332 -0.000178 0.000541 -0.000204 11 C -0.034148 -0.049408 0.343020 -0.027277 0.002036 0.000925 12 H -0.000178 0.005332 -0.044067 0.003723 -0.000009 0.000021 13 H 0.005118 -0.000038 0.369554 -0.040295 -0.000147 -0.000133 14 H -0.040296 0.369554 -0.000038 0.005118 -0.002431 -0.001191 15 C -0.024038 -0.046616 0.344453 -0.025011 0.000180 0.002704 16 H 0.000035 0.003153 -0.057186 0.005565 0.000008 -0.000033 17 C -0.025011 0.344452 -0.046615 -0.024038 0.004390 -0.010019 18 H 0.005565 -0.057187 0.003153 0.000035 -0.000132 0.000240 19 O 0.000942 -0.001103 -0.046744 -0.002144 -0.000019 -0.000406 20 O -0.002143 -0.046742 -0.001103 0.000941 0.000184 0.010294 21 C 0.000532 0.000734 0.000735 0.000532 0.000028 -0.000877 22 H 0.000144 -0.000398 -0.000398 0.000144 -0.000002 0.000142 23 H -0.001001 0.002595 0.002595 -0.001001 0.000003 0.000132 7 8 9 10 11 12 1 C -0.031219 -0.034275 -0.027277 0.003723 -0.034148 -0.000178 2 C 0.001718 0.001513 0.343017 -0.044067 -0.049408 0.005332 3 C -0.030132 -0.033160 -0.049408 0.005332 0.343020 -0.044067 4 C 0.368138 0.360278 -0.034148 -0.000178 -0.027277 0.003723 5 H -0.011334 0.004334 -0.004724 0.000541 0.002036 -0.000009 6 H 0.004334 -0.010892 0.005231 -0.000204 0.000925 0.000021 7 H 0.593570 -0.035492 0.002036 -0.000009 -0.004724 0.000541 8 H -0.035492 0.592697 0.000925 0.000021 0.005231 -0.000204 9 C 0.002036 0.000925 4.983993 0.367388 0.652720 -0.047091 10 H -0.000009 0.000021 0.367388 0.592862 -0.047090 -0.006086 11 C -0.004724 0.005231 0.652720 -0.047090 4.983989 0.367388 12 H 0.000541 -0.000204 -0.047091 -0.006086 0.367388 0.592863 13 H -0.002431 -0.001191 0.006466 -0.000115 -0.033903 -0.006161 14 H -0.000147 -0.000133 -0.033903 -0.006161 0.006466 -0.000115 15 C 0.004390 -0.010020 -0.016836 -0.000007 -0.036276 0.002529 16 H -0.000132 0.000240 0.001161 0.000006 0.001914 0.000256 17 C 0.000180 0.002704 -0.036276 0.002529 -0.016836 -0.000007 18 H 0.000008 -0.000033 0.001914 0.000257 0.001161 0.000006 19 O 0.000184 0.010296 0.000858 0.000003 0.002649 -0.000059 20 O -0.000019 -0.000406 0.002649 -0.000059 0.000858 0.000003 21 C 0.000028 -0.000878 -0.000137 0.000001 -0.000137 0.000001 22 H -0.000002 0.000142 0.000015 0.000000 0.000015 0.000000 23 H 0.000003 0.000132 -0.000114 0.000001 -0.000114 0.000001 13 14 15 16 17 18 1 C 0.005118 -0.040296 -0.024038 0.000035 -0.025011 0.005565 2 C -0.000038 0.369554 -0.046616 0.003153 0.344452 -0.057187 3 C 0.369554 -0.000038 0.344453 -0.057186 -0.046615 0.003153 4 C -0.040295 0.005118 -0.025011 0.005565 -0.024038 0.000035 5 H -0.000147 -0.002431 0.000180 0.000008 0.004390 -0.000132 6 H -0.000133 -0.001191 0.002704 -0.000033 -0.010019 0.000240 7 H -0.002431 -0.000147 0.004390 -0.000132 0.000180 0.000008 8 H -0.001191 -0.000133 -0.010020 0.000240 0.002704 -0.000033 9 C 0.006466 -0.033903 -0.016836 0.001161 -0.036276 0.001914 10 H -0.000115 -0.006161 -0.000007 0.000006 0.002529 0.000257 11 C -0.033903 0.006466 -0.036276 0.001914 -0.016836 0.001161 12 H -0.006161 -0.000115 0.002529 0.000256 -0.000007 0.000006 13 H 0.608523 0.000001 -0.035563 -0.004831 0.005106 -0.000130 14 H 0.000001 0.608524 0.005106 -0.000130 -0.035563 -0.004831 15 C -0.035563 0.005106 4.901092 0.374894 0.326158 -0.034081 16 H -0.004831 -0.000130 0.374894 0.607860 -0.034082 -0.005356 17 C 0.005106 -0.035563 0.326158 -0.034082 4.901088 0.374895 18 H -0.000130 -0.004831 -0.034081 -0.005356 0.374895 0.607859 19 O 0.000921 -0.000068 0.219238 -0.044325 -0.031249 0.002536 20 O -0.000068 0.000921 -0.031250 0.002536 0.219239 -0.044325 21 C -0.000360 -0.000360 -0.053700 0.005784 -0.053699 0.005784 22 H -0.000002 -0.000002 0.002739 0.000197 0.002740 0.000197 23 H 0.000075 0.000075 0.002400 -0.000563 0.002399 -0.000563 19 20 21 22 23 1 C 0.000942 -0.002143 0.000532 0.000144 -0.001001 2 C -0.001103 -0.046742 0.000734 -0.000398 0.002595 3 C -0.046744 -0.001103 0.000735 -0.000398 0.002595 4 C -0.002144 0.000941 0.000532 0.000144 -0.001001 5 H -0.000019 0.000184 0.000028 -0.000002 0.000003 6 H -0.000406 0.010294 -0.000877 0.000142 0.000132 7 H 0.000184 -0.000019 0.000028 -0.000002 0.000003 8 H 0.010296 -0.000406 -0.000878 0.000142 0.000132 9 C 0.000858 0.002649 -0.000137 0.000015 -0.000114 10 H 0.000003 -0.000059 0.000001 0.000000 0.000001 11 C 0.002649 0.000858 -0.000137 0.000015 -0.000114 12 H -0.000059 0.000003 0.000001 0.000000 0.000001 13 H 0.000921 -0.000068 -0.000360 -0.000002 0.000075 14 H -0.000068 0.000921 -0.000360 -0.000002 0.000075 15 C 0.219238 -0.031250 -0.053700 0.002739 0.002400 16 H -0.044325 0.002536 0.005784 0.000197 -0.000563 17 C -0.031249 0.219239 -0.053699 0.002740 0.002399 18 H 0.002536 -0.044325 0.005784 0.000197 -0.000563 19 O 8.286408 -0.046039 0.254739 -0.034364 -0.052614 20 O -0.046039 8.286401 0.254742 -0.034365 -0.052612 21 C 0.254739 0.254742 4.661034 0.371794 0.347651 22 H -0.034364 -0.034365 0.371794 0.604599 -0.062484 23 H -0.052614 -0.052612 0.347651 -0.062484 0.684265 Mulliken charges: 1 1 C -0.278816 2 C -0.145189 3 C -0.145188 4 C -0.278816 5 H 0.140511 6 H 0.148171 7 H 0.140510 8 H 0.148173 9 C -0.118460 10 H 0.131314 11 C -0.118458 12 H 0.131314 13 H 0.129606 14 H 0.129606 15 C 0.127511 16 H 0.143030 17 C 0.127513 18 H 0.143030 19 O -0.519641 20 O -0.519639 21 C 0.206032 22 H 0.149148 23 H 0.128739 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009865 2 C -0.015583 3 C -0.015582 4 C 0.009867 9 C 0.012854 11 C 0.012856 15 C 0.270541 17 C 0.270543 19 O -0.519641 20 O -0.519639 21 C 0.483919 Electronic spatial extent (au): = 1324.6015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3626 Y= 0.0000 Z= 0.1179 Tot= 1.3677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5440 YY= -66.7324 ZZ= -63.3265 XY= 0.0001 XZ= -2.0282 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3236 YY= -1.8647 ZZ= 1.5411 XY= 0.0001 XZ= -2.0282 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2892 YYY= 0.0003 ZZZ= -2.6996 XYY= 9.5743 XXY= -0.0003 XXZ= 1.7838 XZZ= -6.5511 YZZ= -0.0001 YYZ= -2.7123 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7497 YYYY= -450.9139 ZZZZ= -383.5109 XXXY= 0.0009 XXXZ= -15.5490 YYYX= 0.0002 YYYZ= 0.0001 ZZZX= 8.5369 ZZZY= 0.0002 XXYY= -233.9614 XXZZ= -209.3937 YYZZ= -136.5667 XXYZ= 0.0002 YYXZ= -4.0912 ZZXY= -0.0002 N-N= 6.751504272603D+02 E-N=-2.515465522931D+03 KE= 4.958040157633D+02 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 -0.003377130 0.007547000 0.007595915 2 6 0.002726643 0.001820239 -0.004852854 3 6 0.002726943 -0.001819647 -0.004851994 4 6 -0.003375919 -0.007548701 0.007595916 5 1 -0.003992568 -0.000770886 -0.004261025 6 1 0.005284741 -0.001209420 -0.002940503 7 1 -0.003992920 0.000771198 -0.004261244 8 1 0.005285229 0.001209804 -0.002940795 9 6 -0.004555021 -0.001280641 0.002551940 10 1 0.006964179 -0.000394165 -0.003532903 11 6 -0.004555673 0.001281117 0.002550754 12 1 0.006964696 0.000394237 -0.003532972 13 1 -0.000221201 0.008646774 -0.001010955 14 1 -0.000220826 -0.008646664 -0.001012188 15 6 -0.012759894 -0.007509039 0.002781222 16 1 0.006818819 0.006265090 0.006255276 17 6 -0.012759900 0.007508499 0.002779999 18 1 0.006818523 -0.006266120 0.006255609 19 8 -0.003184414 0.013073672 0.004419401 20 8 -0.003183828 -0.013071999 0.004421669 21 6 0.018732552 -0.000001121 -0.023540572 22 1 0.001402238 0.000000092 0.009571911 23 1 -0.007545266 0.000000682 -0.000041607 ------------------------------------------------------------------- Cartesian Forces: Max 0.023540572 RMS 0.006547842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013039382 RMS 0.003037130 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 --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08375 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25431 0.25787 0.27145 0.27713 0.27808 Eigenvalues --- 0.29934 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33158 0.33158 0.33287 0.33287 0.33737 Eigenvalues --- 0.33775 0.36141 0.36216 0.36216 0.36268 Eigenvalues --- 0.39157 0.39365 0.50944 RFO step: Lambda=-7.83514253D-03 EMin= 3.62607560D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02393722 RMS(Int)= 0.00060940 Iteration 2 RMS(Cart)= 0.00055025 RMS(Int)= 0.00029786 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R2 2.91803 0.00363 0.00000 0.01766 0.01742 2.93545 R3 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R4 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R5 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R6 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R7 2.93618 -0.00190 0.00000 -0.00690 -0.00678 2.92940 R8 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R9 2.86812 0.00118 0.00000 0.00197 0.00192 2.87004 R10 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R11 2.93618 -0.00190 0.00000 -0.00690 -0.00678 2.92940 R12 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R13 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06984 R14 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R15 2.53608 -0.00451 0.00000 -0.01018 -0.01029 2.52579 R16 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R17 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06639 R18 2.94320 -0.00461 0.00000 -0.01537 -0.01519 2.92801 R19 2.72829 -0.00478 0.00000 -0.01169 -0.01173 2.71655 R20 2.09159 -0.00850 0.00000 -0.02521 -0.02521 2.06638 R21 2.72828 -0.00478 0.00000 -0.01169 -0.01173 2.71655 R22 2.71839 -0.01304 0.00000 -0.03306 -0.03293 2.68547 R23 2.71839 -0.01304 0.00000 -0.03306 -0.03293 2.68546 R24 2.07777 -0.00404 0.00000 -0.01170 -0.01170 2.06607 R25 2.07711 -0.00125 0.00000 -0.00362 -0.00362 2.07349 A1 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A2 1.91162 -0.00082 0.00000 -0.01314 -0.01311 1.89852 A3 1.90691 0.00013 0.00000 -0.00068 -0.00061 1.90629 A4 1.92927 0.00113 0.00000 0.00997 0.00989 1.93916 A5 1.93615 0.00126 0.00000 0.01251 0.01241 1.94856 A6 1.85904 -0.00024 0.00000 0.00182 0.00169 1.86072 A7 1.87395 0.00148 0.00000 0.01239 0.01242 1.88637 A8 1.93127 -0.00011 0.00000 0.00329 0.00318 1.93445 A9 1.90732 -0.00100 0.00000 -0.00715 -0.00717 1.90015 A10 1.97472 -0.00102 0.00000 -0.01280 -0.01276 1.96196 A11 1.84543 0.00091 0.00000 0.01530 0.01532 1.86075 A12 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A13 1.87395 0.00148 0.00000 0.01239 0.01242 1.88637 A14 1.93128 -0.00011 0.00000 0.00328 0.00317 1.93445 A15 1.90731 -0.00100 0.00000 -0.00715 -0.00717 1.90014 A16 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A17 1.84544 0.00091 0.00000 0.01530 0.01532 1.86075 A18 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A19 1.91981 -0.00144 0.00000 -0.01044 -0.01045 1.90936 A20 1.92926 0.00113 0.00000 0.00998 0.00990 1.93916 A21 1.93615 0.00126 0.00000 0.01251 0.01241 1.94856 A22 1.91162 -0.00082 0.00000 -0.01314 -0.01310 1.89852 A23 1.90691 0.00013 0.00000 -0.00068 -0.00062 1.90629 A24 1.85904 -0.00024 0.00000 0.00182 0.00169 1.86073 A25 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A26 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A27 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17626 A28 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A29 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A30 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17625 A31 1.95102 -0.00290 0.00000 -0.03698 -0.03839 1.91263 A32 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A33 1.95070 0.00338 0.00000 0.03618 0.03608 1.98678 A34 1.99175 -0.00099 0.00000 -0.03062 -0.03175 1.95999 A35 1.81458 0.00220 0.00000 0.04217 0.04285 1.85743 A36 1.83643 -0.00157 0.00000 -0.00053 -0.00069 1.83573 A37 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A38 1.95101 -0.00290 0.00000 -0.03697 -0.03839 1.91262 A39 1.95072 0.00338 0.00000 0.03617 0.03607 1.98679 A40 1.99175 -0.00099 0.00000 -0.03062 -0.03176 1.96000 A41 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A42 1.81457 0.00220 0.00000 0.04218 0.04285 1.85743 A43 1.91062 -0.00017 0.00000 -0.00788 -0.00762 1.90300 A44 1.91062 -0.00017 0.00000 -0.00788 -0.00762 1.90300 A45 1.87074 0.00347 0.00000 0.01795 0.01769 1.88843 A46 1.87344 0.00160 0.00000 0.02230 0.02160 1.89505 A47 1.91189 0.00110 0.00000 0.00983 0.00968 1.92157 A48 1.87344 0.00160 0.00000 0.02230 0.02160 1.89504 A49 1.91190 0.00110 0.00000 0.00982 0.00967 1.92158 A50 2.01672 -0.00807 0.00000 -0.07573 -0.07566 1.94106 D1 -0.95495 -0.00015 0.00000 -0.00566 -0.00579 -0.96075 D2 -3.11773 0.00019 0.00000 -0.00009 -0.00024 -3.11797 D3 1.03880 0.00120 0.00000 0.01519 0.01511 1.05391 D4 1.16880 -0.00020 0.00000 -0.00845 -0.00846 1.16034 D5 -0.99398 0.00015 0.00000 -0.00289 -0.00290 -0.99689 D6 -3.12063 0.00115 0.00000 0.01239 0.01245 -3.10819 D7 -3.08420 -0.00087 0.00000 -0.01408 -0.01411 -3.09832 D8 1.03620 -0.00053 0.00000 -0.00851 -0.00856 1.02765 D9 -1.09045 0.00047 0.00000 0.00677 0.00679 -1.08366 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.11321 -0.00123 0.00000 -0.01680 -0.01684 2.09637 D12 -2.11178 -0.00002 0.00000 -0.00040 -0.00032 -2.11210 D13 -2.11320 0.00123 0.00000 0.01679 0.01683 -2.09637 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.05820 0.00121 0.00000 0.01640 0.01651 2.07471 D16 2.11179 0.00002 0.00000 0.00039 0.00032 2.11211 D17 -2.05819 -0.00121 0.00000 -0.01640 -0.01651 -2.07470 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 -2.12264 0.00019 0.00000 0.00354 0.00364 -2.11900 D20 1.00380 0.00087 0.00000 0.00807 0.00816 1.01195 D21 0.01340 0.00044 0.00000 0.00821 0.00811 0.02151 D22 3.13983 0.00112 0.00000 0.01274 0.01263 -3.13072 D23 2.12569 0.00019 0.00000 -0.00160 -0.00182 2.12387 D24 -1.03106 0.00087 0.00000 0.00293 0.00270 -1.02837 D25 -1.03558 -0.00223 0.00000 -0.01941 -0.01933 -1.05490 D26 3.02017 0.00107 0.00000 0.05173 0.05117 3.07134 D27 0.99435 -0.00199 0.00000 -0.00060 -0.00044 0.99391 D28 0.97656 -0.00051 0.00000 -0.00047 -0.00032 0.97624 D29 -1.25088 0.00279 0.00000 0.07067 0.07018 -1.18070 D30 3.00649 -0.00027 0.00000 0.01834 0.01856 3.02505 D31 3.11894 -0.00130 0.00000 -0.01225 -0.01217 3.10677 D32 0.89150 0.00201 0.00000 0.05889 0.05832 0.94983 D33 -1.13432 -0.00105 0.00000 0.00655 0.00671 -1.12761 D34 0.95494 0.00015 0.00000 0.00567 0.00580 0.96075 D35 -1.16880 0.00020 0.00000 0.00846 0.00846 -1.16034 D36 3.08420 0.00087 0.00000 0.01408 0.01412 3.09831 D37 3.11772 -0.00019 0.00000 0.00010 0.00025 3.11797 D38 0.99397 -0.00015 0.00000 0.00289 0.00291 0.99688 D39 -1.03621 0.00053 0.00000 0.00851 0.00856 -1.02765 D40 -1.03882 -0.00120 0.00000 -0.01518 -0.01510 -1.05392 D41 3.12062 -0.00115 0.00000 -0.01239 -0.01244 3.10818 D42 1.09043 -0.00047 0.00000 -0.00676 -0.00679 1.08365 D43 -1.00380 -0.00087 0.00000 -0.00806 -0.00815 -1.01195 D44 2.12264 -0.00019 0.00000 -0.00354 -0.00364 2.11900 D45 -3.13984 -0.00112 0.00000 -0.01273 -0.01262 3.13072 D46 -0.01340 -0.00044 0.00000 -0.00821 -0.00811 -0.02151 D47 1.03105 -0.00087 0.00000 -0.00292 -0.00269 1.02836 D48 -2.12569 -0.00019 0.00000 0.00160 0.00182 -2.12387 D49 -3.02014 -0.00107 0.00000 -0.05173 -0.05117 -3.07132 D50 1.03560 0.00223 0.00000 0.01941 0.01933 1.05492 D51 -0.99432 0.00199 0.00000 0.00060 0.00044 -0.99388 D52 1.25090 -0.00279 0.00000 -0.07068 -0.07018 1.18073 D53 -0.97654 0.00051 0.00000 0.00046 0.00032 -0.97622 D54 -3.00646 0.00027 0.00000 -0.01834 -0.01856 -3.02502 D55 -0.89148 -0.00201 0.00000 -0.05889 -0.05833 -0.94980 D56 -3.11892 0.00130 0.00000 0.01225 0.01217 -3.10675 D57 1.13434 0.00105 0.00000 -0.00656 -0.00671 1.12763 D58 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D59 -3.12519 -0.00084 0.00000 -0.00553 -0.00532 -3.13050 D60 3.12519 0.00084 0.00000 0.00552 0.00532 3.13050 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D63 2.20450 -0.00444 0.00000 -0.07607 -0.07573 2.12876 D64 -2.10087 -0.00324 0.00000 -0.04076 -0.04059 -2.14146 D65 -2.20454 0.00444 0.00000 0.07607 0.07574 -2.12880 D66 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D67 1.97779 0.00121 0.00000 0.03532 0.03515 2.01293 D68 2.10082 0.00324 0.00000 0.04076 0.04060 2.14142 D69 -1.97785 -0.00120 0.00000 -0.03530 -0.03513 -2.01299 D70 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D71 1.88080 0.00143 0.00000 0.01818 0.01824 1.89905 D72 -2.29510 0.00108 0.00000 0.01874 0.01958 -2.27553 D73 -0.19602 0.00027 0.00000 0.00335 0.00322 -0.19280 D74 -1.88075 -0.00143 0.00000 -0.01819 -0.01826 -1.89901 D75 0.19608 -0.00027 0.00000 -0.00337 -0.00323 0.19285 D76 2.29517 -0.00108 0.00000 -0.01876 -0.01959 2.27557 D77 0.32223 0.00047 0.00000 -0.00154 -0.00136 0.32087 D78 2.33022 0.00479 0.00000 0.04387 0.04431 2.37453 D79 -1.75077 -0.00345 0.00000 -0.02897 -0.02909 -1.77986 D80 -0.32226 -0.00047 0.00000 0.00155 0.00136 -0.32089 D81 -2.33025 -0.00479 0.00000 -0.04386 -0.04430 -2.37455 D82 1.75073 0.00345 0.00000 0.02899 0.02911 1.77984 Item Value Threshold Converged? Maximum Force 0.013039 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.134611 0.001800 NO RMS Displacement 0.023975 0.001200 NO Predicted change in Energy=-4.221726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698875 0.180327 0.010382 2 6 0 -0.602445 0.695608 -1.449667 3 6 0 -0.602430 -1.888247 -1.449739 4 6 0 -0.698867 -1.373049 0.010340 5 1 0 0.148997 0.574566 0.579966 6 1 0 -1.604084 0.584313 0.476330 7 1 0 0.149008 -1.767310 0.579904 8 1 0 -1.604074 -1.777069 0.476261 9 6 0 0.625730 0.072001 -2.089463 10 1 0 1.422818 0.690583 -2.493492 11 6 0 0.625737 -1.264590 -2.089501 12 1 0 1.422831 -1.883141 -2.493566 13 1 0 -0.576521 -2.981199 -1.475652 14 1 0 -0.576550 1.788561 -1.475520 15 6 0 -1.827862 -1.371023 -2.245870 16 1 0 -1.809487 -1.785922 -3.257417 17 6 0 -1.827864 0.178413 -2.245838 18 1 0 -1.809466 0.593355 -3.257367 19 8 0 -3.092389 -1.747453 -1.675091 20 8 0 -3.092407 0.554815 -1.675079 21 6 0 -3.708844 -0.596324 -1.114397 22 1 0 -4.765881 -0.596327 -1.393705 23 1 0 -3.586283 -0.596332 -0.024018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551309 0.000000 3 C 2.533822 2.583855 0.000000 4 C 1.553375 2.533823 1.551309 0.000000 5 H 1.094868 2.167654 3.278687 2.199215 0.000000 6 H 1.095315 2.173737 3.290381 2.206316 1.756169 7 H 2.199216 3.278690 2.167657 1.094868 2.341876 8 H 2.206315 3.290378 2.173735 1.095315 2.934995 9 C 2.485088 1.518762 2.400041 2.872612 2.757842 10 H 3.321345 2.278439 3.441136 3.876764 3.328997 11 C 2.872610 2.400040 1.518762 2.485089 3.276557 12 H 3.876763 3.441135 2.278439 3.321346 4.136372 13 H 3.495499 3.676990 1.093566 2.193009 4.170779 14 H 2.193009 1.093566 3.676990 3.495500 2.495040 15 C 2.961751 2.531116 1.550170 2.522918 3.959625 16 H 3.972166 3.298924 2.176042 3.475943 4.912542 17 C 2.522924 1.550170 2.531116 2.961757 3.471322 18 H 3.475944 2.176036 3.298910 3.972164 4.308254 19 O 3.505148 3.495594 2.504098 2.951238 4.580789 20 O 2.951274 2.504105 3.495614 3.505187 3.948711 21 C 3.305786 3.381007 3.381024 3.305797 4.373189 22 H 4.372091 4.359636 4.359647 4.372098 5.424240 23 H 2.990235 3.550335 3.550367 2.990258 3.960822 6 7 8 9 10 6 H 0.000000 7 H 2.934994 0.000000 8 H 2.361382 1.756170 0.000000 9 C 3.437707 3.276561 3.869628 0.000000 10 H 4.241848 4.136375 4.906201 1.086845 0.000000 11 C 3.869629 2.757847 3.437705 1.336591 2.149710 12 H 4.906203 3.329003 4.241847 2.149709 2.573725 13 H 4.192731 2.495041 2.513117 3.338293 4.302945 14 H 2.513117 4.170782 4.192728 2.183800 2.497858 15 C 3.359134 3.471319 2.761331 2.850770 3.857260 16 H 4.427309 4.308258 3.739335 3.278151 4.143001 17 C 2.761345 3.959631 3.359139 2.460873 3.300088 18 H 3.739352 4.912536 4.427310 2.750634 3.322742 19 O 3.504396 3.948677 2.616156 4.160111 5.196238 20 O 2.616206 4.580828 3.504438 3.772183 4.590805 21 C 2.890385 4.373201 2.890399 4.492876 5.467356 22 H 3.858484 5.424248 3.858490 5.477244 6.416047 23 H 2.360801 3.960847 2.360842 4.738543 5.731104 11 12 13 14 15 11 C 0.000000 12 H 1.086846 0.000000 13 H 2.183799 2.497856 0.000000 14 H 3.338293 4.302945 4.769760 0.000000 15 C 2.460879 3.300094 2.179852 3.484564 0.000000 16 H 2.750660 3.322770 2.474587 4.179978 1.093484 17 C 2.850764 3.857252 3.484565 2.179851 1.549436 18 H 3.278122 4.142966 4.179964 2.474586 2.209581 19 O 3.772181 4.590809 2.809182 4.344268 1.437539 20 O 4.160117 5.196241 4.344290 2.809179 2.373548 21 C 4.492882 5.467366 3.953426 3.953397 2.327763 22 H 5.477248 6.416053 4.821314 4.821294 3.155677 23 H 4.738555 5.731123 4.105302 4.105249 2.937485 16 17 18 19 20 16 H 0.000000 17 C 2.209580 0.000000 18 H 2.379277 1.093484 0.000000 19 O 2.037419 2.373549 3.103043 0.000000 20 O 3.103019 1.437538 2.037415 2.302268 0.000000 21 C 3.100844 2.327759 3.100854 1.421088 1.421084 22 H 3.691723 3.155677 3.691744 2.050571 2.050564 23 H 3.876468 2.937474 3.876466 2.072451 2.072452 21 22 23 21 C 0.000000 22 H 1.093316 0.000000 23 H 1.097246 1.807621 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 0.703381 0.776651 1.431484 2 6 0 0.799516 1.291930 -0.028586 3 6 0 0.799534 -1.291925 -0.028652 4 6 0 0.703392 -0.776724 1.431445 5 1 0 1.551368 1.170892 2.000896 6 1 0 -0.201734 1.180637 1.897614 7 1 0 1.551382 -1.170984 2.000839 8 1 0 -0.201721 -1.180745 1.897549 9 6 0 2.027562 0.668323 -0.668628 10 1 0 2.824568 1.286906 -1.072820 11 6 0 2.027570 -0.668268 -0.668663 12 1 0 2.824584 -1.286819 -1.072888 13 1 0 0.825439 -2.384877 -0.054568 14 1 0 0.825404 2.384883 -0.054446 15 6 0 -0.426059 -0.774704 -0.824536 16 1 0 -0.407889 -1.189604 -1.836087 17 6 0 -0.426063 0.774732 -0.824508 18 1 0 -0.407870 1.189672 -1.836041 19 8 0 -1.690471 -1.151134 -0.253501 20 8 0 -1.690492 1.151134 -0.253494 21 6 0 -2.306814 -0.000005 0.307315 22 1 0 -3.363907 -0.000010 0.028221 23 1 0 -2.184033 -0.000011 1.397669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131798 1.1749089 1.0760462 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8535018765 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_exo_optimisationB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000238 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501263 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467913 0.000844904 0.001463263 2 6 0.000828131 0.000367678 -0.001054931 3 6 0.000828038 -0.000367387 -0.001054766 4 6 0.000468055 -0.000845037 0.001462883 5 1 0.000096689 -0.000523278 0.000120870 6 1 -0.000187693 -0.000446469 -0.000572498 7 1 0.000096698 0.000523379 0.000120737 8 1 -0.000187812 0.000446461 -0.000572300 9 6 -0.002335667 0.003877028 0.000505815 10 1 0.000592967 -0.000880992 -0.000152876 11 6 -0.002335594 -0.003877090 0.000505233 12 1 0.000592993 0.000881002 -0.000152745 13 1 -0.000146437 -0.000326986 0.000210903 14 1 -0.000146347 0.000326939 0.000210909 15 6 -0.004579929 -0.002796344 0.001423080 16 1 0.000661147 0.000471986 -0.000634272 17 6 -0.004579640 0.002796334 0.001422471 18 1 0.000660872 -0.000472256 -0.000634407 19 8 0.002391892 0.005025235 0.000430561 20 8 0.002392750 -0.005024157 0.000431167 21 6 0.008448863 -0.000000696 -0.007949919 22 1 -0.002138618 -0.000000282 0.001956990 23 1 -0.001889271 0.000000029 0.002513832 ------------------------------------------------------------------- Cartesian Forces: Max 0.008448863 RMS 0.002202822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005118262 RMS 0.000931901 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 5.0454D-01 8.6866D-01 Trust test= 1.03D+00 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01261 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04477 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08430 0.08831 0.09161 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23705 0.24191 Eigenvalues --- 0.25246 0.25776 0.27139 0.27760 0.27794 Eigenvalues --- 0.29958 0.32055 0.32905 0.32923 0.32939 Eigenvalues --- 0.33108 0.33158 0.33250 0.33287 0.33738 Eigenvalues --- 0.34360 0.35016 0.36138 0.36216 0.36267 Eigenvalues --- 0.39366 0.39476 0.51662 RFO step: Lambda=-5.94532084D-04 EMin= 3.65464917D-03 Quartic linear search produced a step of 0.10586. Iteration 1 RMS(Cart)= 0.00902831 RMS(Int)= 0.00009116 Iteration 2 RMS(Cart)= 0.00007532 RMS(Int)= 0.00004029 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R2 2.93545 0.00055 0.00184 0.00092 0.00272 2.93818 R3 2.06900 -0.00005 -0.00175 0.00033 -0.00141 2.06759 R4 2.06985 -0.00025 -0.00190 -0.00030 -0.00219 2.06765 R5 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R6 2.06654 0.00032 -0.00271 0.00185 -0.00086 2.06568 R7 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92857 R8 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R9 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R10 2.06654 0.00032 -0.00271 0.00185 -0.00086 2.06568 R11 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92857 R12 2.06900 -0.00005 -0.00175 0.00033 -0.00141 2.06759 R13 2.06984 -0.00025 -0.00190 -0.00030 -0.00219 2.06765 R14 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R15 2.52579 0.00265 -0.00109 0.00539 0.00430 2.53009 R16 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R17 2.06639 0.00042 -0.00267 0.00217 -0.00049 2.06589 R18 2.92801 0.00059 -0.00161 0.00648 0.00487 2.93288 R19 2.71655 -0.00512 -0.00124 -0.01362 -0.01487 2.70168 R20 2.06638 0.00042 -0.00267 0.00217 -0.00049 2.06589 R21 2.71655 -0.00512 -0.00124 -0.01362 -0.01487 2.70168 R22 2.68547 -0.00402 -0.00349 -0.01167 -0.01511 2.67035 R23 2.68546 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 R24 2.06607 0.00157 -0.00124 0.00549 0.00425 2.07032 R25 2.07349 0.00229 -0.00038 0.00758 0.00720 2.08070 A1 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A2 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90319 A3 1.90629 -0.00025 -0.00006 -0.00453 -0.00460 1.90170 A4 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A5 1.94856 -0.00018 0.00131 -0.00538 -0.00409 1.94447 A6 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A7 1.88637 0.00005 0.00131 -0.00059 0.00073 1.88710 A8 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A9 1.90015 0.00006 -0.00076 -0.00003 -0.00078 1.89937 A10 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A11 1.86075 -0.00064 0.00162 -0.00653 -0.00491 1.85583 A12 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A13 1.88637 0.00005 0.00131 -0.00059 0.00072 1.88710 A14 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A15 1.90014 0.00006 -0.00076 -0.00002 -0.00078 1.89936 A16 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A17 1.86075 -0.00064 0.00162 -0.00653 -0.00492 1.85583 A18 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A19 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A20 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A21 1.94856 -0.00018 0.00131 -0.00538 -0.00409 1.94447 A22 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90319 A23 1.90629 -0.00025 -0.00007 -0.00453 -0.00459 1.90169 A24 1.86073 0.00028 0.00018 0.00474 0.00491 1.86563 A25 2.11295 0.00103 0.00348 0.00500 0.00848 2.12142 A26 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A27 2.17626 -0.00116 -0.00285 -0.00803 -0.01089 2.16537 A28 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A29 2.11295 0.00103 0.00348 0.00500 0.00848 2.12142 A30 2.17625 -0.00116 -0.00285 -0.00803 -0.01089 2.16537 A31 1.91263 0.00003 -0.00406 0.00249 -0.00174 1.91089 A32 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91227 A33 1.98678 -0.00029 0.00382 -0.00724 -0.00342 1.98336 A34 1.95999 -0.00020 -0.00336 -0.00305 -0.00652 1.95347 A35 1.85743 0.00069 0.00454 0.00829 0.01291 1.87034 A36 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A37 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91227 A38 1.91262 0.00003 -0.00406 0.00250 -0.00174 1.91088 A39 1.98679 -0.00029 0.00382 -0.00724 -0.00342 1.98337 A40 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95347 A41 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A42 1.85743 0.00069 0.00454 0.00829 0.01291 1.87034 A43 1.90300 -0.00005 -0.00081 -0.00127 -0.00205 1.90096 A44 1.90300 -0.00005 -0.00081 -0.00127 -0.00205 1.90096 A45 1.88843 0.00108 0.00187 0.00324 0.00504 1.89348 A46 1.89505 0.00030 0.00229 0.00478 0.00693 1.90197 A47 1.92157 0.00034 0.00102 0.00510 0.00607 1.92764 A48 1.89504 0.00030 0.00229 0.00479 0.00693 1.90197 A49 1.92158 0.00034 0.00102 0.00510 0.00607 1.92764 A50 1.94106 -0.00226 -0.00801 -0.02236 -0.03035 1.91071 D1 -0.96075 0.00027 -0.00061 0.00469 0.00407 -0.95668 D2 -3.11797 -0.00014 -0.00003 -0.00047 -0.00051 -3.11848 D3 1.05391 -0.00043 0.00160 -0.00334 -0.00175 1.05216 D4 1.16034 0.00019 -0.00090 0.00635 0.00546 1.16580 D5 -0.99689 -0.00022 -0.00031 0.00119 0.00088 -0.99600 D6 -3.10819 -0.00051 0.00132 -0.00168 -0.00035 -3.10854 D7 -3.09832 0.00058 -0.00149 0.01287 0.01137 -3.08695 D8 1.02765 0.00018 -0.00091 0.00770 0.00679 1.03443 D9 -1.08366 -0.00012 0.00072 0.00484 0.00555 -1.07810 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09637 0.00033 -0.00178 0.00717 0.00538 2.10175 D12 -2.11210 0.00036 -0.00003 0.00772 0.00769 -2.10441 D13 -2.09637 -0.00033 0.00178 -0.00717 -0.00538 -2.10175 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07471 0.00003 0.00175 0.00056 0.00232 2.07703 D16 2.11211 -0.00036 0.00003 -0.00773 -0.00770 2.10441 D17 -2.07470 -0.00003 -0.00175 -0.00056 -0.00232 -2.07702 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.11900 -0.00011 0.00039 0.00189 0.00230 -2.11669 D20 1.01195 -0.00027 0.00086 -0.00433 -0.00346 1.00849 D21 0.02151 0.00006 0.00086 0.00429 0.00516 0.02667 D22 -3.13072 -0.00010 0.00134 -0.00192 -0.00060 -3.13133 D23 2.12387 0.00013 -0.00019 0.00559 0.00539 2.12926 D24 -1.02837 -0.00004 0.00029 -0.00063 -0.00038 -1.02874 D25 -1.05490 0.00034 -0.00205 0.00363 0.00159 -1.05331 D26 3.07134 0.00039 0.00542 0.00467 0.01001 3.08136 D27 0.99391 -0.00031 -0.00005 -0.00292 -0.00297 0.99094 D28 0.97624 0.00008 -0.00003 -0.00053 -0.00054 0.97570 D29 -1.18070 0.00014 0.00743 0.00051 0.00788 -1.17282 D30 3.02505 -0.00057 0.00196 -0.00708 -0.00510 3.01995 D31 3.10677 0.00023 -0.00129 0.00228 0.00100 3.10777 D32 0.94983 0.00028 0.00617 0.00332 0.00943 0.95926 D33 -1.12761 -0.00042 0.00071 -0.00427 -0.00355 -1.13116 D34 0.96075 -0.00027 0.00061 -0.00469 -0.00407 0.95668 D35 -1.16034 -0.00019 0.00090 -0.00635 -0.00546 -1.16580 D36 3.09831 -0.00058 0.00149 -0.01286 -0.01137 3.08695 D37 3.11797 0.00014 0.00003 0.00047 0.00051 3.11848 D38 0.99688 0.00022 0.00031 -0.00119 -0.00088 0.99600 D39 -1.02765 -0.00018 0.00091 -0.00770 -0.00679 -1.03444 D40 -1.05392 0.00043 -0.00160 0.00334 0.00175 -1.05217 D41 3.10818 0.00051 -0.00132 0.00168 0.00036 3.10854 D42 1.08365 0.00012 -0.00072 -0.00483 -0.00555 1.07810 D43 -1.01195 0.00027 -0.00086 0.00433 0.00346 -1.00849 D44 2.11900 0.00011 -0.00039 -0.00189 -0.00231 2.11669 D45 3.13072 0.00010 -0.00134 0.00192 0.00060 3.13133 D46 -0.02151 -0.00006 -0.00086 -0.00429 -0.00516 -0.02667 D47 1.02836 0.00004 -0.00028 0.00063 0.00038 1.02874 D48 -2.12387 -0.00013 0.00019 -0.00559 -0.00538 -2.12926 D49 -3.07132 -0.00039 -0.00542 -0.00468 -0.01003 -3.08134 D50 1.05492 -0.00034 0.00205 -0.00364 -0.00160 1.05332 D51 -0.99388 0.00031 0.00005 0.00290 0.00295 -0.99093 D52 1.18073 -0.00014 -0.00743 -0.00052 -0.00790 1.17283 D53 -0.97622 -0.00008 0.00003 0.00052 0.00053 -0.97569 D54 -3.02502 0.00057 -0.00197 0.00706 0.00508 -3.01994 D55 -0.94980 -0.00028 -0.00617 -0.00333 -0.00944 -0.95925 D56 -3.10675 -0.00023 0.00129 -0.00229 -0.00101 -3.10776 D57 1.12763 0.00042 -0.00071 0.00426 0.00354 1.13117 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.13050 0.00015 -0.00056 0.00638 0.00579 -3.12471 D60 3.13050 -0.00015 0.00056 -0.00638 -0.00579 3.12471 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D63 2.12876 0.00009 -0.00802 0.00233 -0.00565 2.12311 D64 -2.14146 0.00050 -0.00430 0.00921 0.00493 -2.13653 D65 -2.12880 -0.00009 0.00802 -0.00231 0.00567 -2.12313 D66 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D67 2.01293 0.00042 0.00372 0.00689 0.01059 2.02353 D68 2.14142 -0.00050 0.00430 -0.00919 -0.00491 2.13651 D69 -2.01299 -0.00042 -0.00372 -0.00687 -0.01057 -2.02356 D70 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D71 1.89905 -0.00016 0.00193 -0.01030 -0.00833 1.89072 D72 -2.27553 0.00018 0.00207 -0.00585 -0.00366 -2.27919 D73 -0.19280 0.00002 0.00034 -0.00663 -0.00628 -0.19908 D74 -1.89901 0.00016 -0.00193 0.01028 0.00831 -1.89069 D75 0.19285 -0.00002 -0.00034 0.00661 0.00626 0.19911 D76 2.27557 -0.00018 -0.00207 0.00583 0.00364 2.27921 D77 0.32087 0.00026 -0.00014 0.01224 0.01214 0.33302 D78 2.37453 0.00137 0.00469 0.02233 0.02712 2.40164 D79 -1.77986 -0.00102 -0.00308 0.00098 -0.00214 -1.78200 D80 -0.32089 -0.00026 0.00014 -0.01223 -0.01213 -0.33303 D81 -2.37455 -0.00137 -0.00469 -0.02232 -0.02711 -2.40165 D82 1.77984 0.00102 0.00308 -0.00098 0.00215 1.78198 Item Value Threshold Converged? Maximum Force 0.005118 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.060079 0.001800 NO RMS Displacement 0.009043 0.001200 NO Predicted change in Energy=-3.419233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704882 0.181050 0.010540 2 6 0 -0.605512 0.698662 -1.450993 3 6 0 -0.605502 -1.891300 -1.451062 4 6 0 -0.704876 -1.373766 0.010499 5 1 0 0.138802 0.573210 0.586308 6 1 0 -1.615040 0.580448 0.468002 7 1 0 0.138811 -1.765950 0.586247 8 1 0 -1.615032 -1.773194 0.467937 9 6 0 0.617888 0.073137 -2.090484 10 1 0 1.423189 0.682311 -2.494244 11 6 0 0.617893 -1.265731 -2.090520 12 1 0 1.423199 -1.874877 -2.494313 13 1 0 -0.580142 -2.983829 -1.476034 14 1 0 -0.580162 1.791192 -1.475908 15 6 0 -1.828096 -1.372309 -2.249555 16 1 0 -1.801488 -1.780500 -3.263363 17 6 0 -1.828099 0.179704 -2.249519 18 1 0 -1.801479 0.587943 -3.263307 19 8 0 -3.085165 -1.743061 -1.678350 20 8 0 -3.085177 0.550423 -1.678316 21 6 0 -3.687964 -0.596330 -1.114023 22 1 0 -4.755115 -0.596331 -1.361912 23 1 0 -3.565261 -0.596348 -0.019824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553665 0.000000 3 C 2.537871 2.589962 0.000000 4 C 1.554816 2.537871 1.553666 0.000000 5 H 1.094121 2.172634 3.283089 2.198651 0.000000 6 H 1.094156 2.171558 3.288086 2.203783 1.757843 7 H 2.198650 3.283089 2.172635 1.094121 2.339160 8 H 2.203782 3.288084 2.171556 1.094155 2.931819 9 C 2.485089 1.515565 2.400948 2.873563 2.764925 10 H 3.324740 2.281287 3.439082 3.876835 3.339364 11 C 2.873563 2.400948 1.515565 2.485090 3.282779 12 H 3.876835 3.439082 2.281286 3.324740 4.139206 13 H 3.498846 3.682663 1.093109 2.194913 4.174046 14 H 2.194913 1.093109 3.682663 3.498846 2.500625 15 C 2.963539 2.534035 1.549735 2.523781 3.961799 16 H 3.970978 3.295647 2.174188 3.476516 4.911684 17 C 2.523784 1.549735 2.534035 2.963542 3.473537 18 H 3.476516 2.174184 3.295639 3.970976 4.310968 19 O 3.495755 3.487460 2.494466 2.941830 4.570312 20 O 2.941849 2.494472 3.487470 3.495774 3.939935 21 C 3.281423 3.360366 3.360374 3.281428 4.347768 22 H 4.346532 4.347890 4.347894 4.346534 5.395722 23 H 2.964294 3.533469 3.533485 2.964304 3.931329 6 7 8 9 10 6 H 0.000000 7 H 2.931818 0.000000 8 H 2.353642 1.757844 0.000000 9 C 3.433537 3.282780 3.865280 0.000000 10 H 4.244539 4.139207 4.902531 1.087486 0.000000 11 C 3.865281 2.764927 3.433537 1.338868 2.146243 12 H 4.902532 3.339366 4.244539 2.146243 2.557188 13 H 4.189792 2.500625 2.513097 3.340338 4.300077 14 H 2.513098 4.174047 4.189790 2.182829 2.506001 15 C 3.353173 3.473535 2.755152 2.845603 3.853854 16 H 4.419493 4.310970 3.735962 3.265730 4.129833 17 C 2.755160 3.961801 3.353174 2.453467 3.298996 18 H 3.735971 4.911680 4.419492 2.737494 3.316451 19 O 3.488092 3.939916 2.601681 4.145001 5.183953 20 O 2.601708 4.570331 3.488112 3.756378 4.583503 21 C 2.860878 4.347773 2.860883 4.465649 5.446450 22 H 3.820140 5.395725 3.820141 5.463347 6.410035 23 H 2.329417 3.931340 2.329435 4.715355 5.713349 11 12 13 14 15 11 C 0.000000 12 H 1.087486 0.000000 13 H 2.182828 2.506000 0.000000 14 H 3.340339 4.300077 4.775021 0.000000 15 C 2.453469 3.298999 2.180073 3.487637 0.000000 16 H 2.737508 3.316466 2.476737 4.176556 1.093222 17 C 2.845599 3.853850 3.487637 2.180072 1.552013 18 H 3.265715 4.129816 4.176549 2.476736 2.207032 19 O 3.756376 4.583504 2.802780 4.336701 1.429669 20 O 4.145004 5.183955 4.336711 2.802781 2.367165 21 C 4.465652 5.446455 3.935704 3.935690 2.313155 22 H 5.463349 6.410037 4.810777 4.810769 3.155550 23 H 4.715361 5.713358 4.090421 4.090397 2.931135 16 17 18 19 20 16 H 0.000000 17 C 2.207032 0.000000 18 H 2.368443 1.093222 0.000000 19 O 2.039974 2.367166 3.097341 0.000000 20 O 3.097328 1.429669 2.039972 2.293485 0.000000 21 C 3.095273 2.313154 3.095279 1.413091 1.413089 22 H 3.706978 3.155551 3.706990 2.050331 2.050329 23 H 3.877326 2.931131 3.877326 2.072716 2.072718 21 22 23 21 C 0.000000 22 H 1.095564 0.000000 23 H 1.101057 1.793587 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 0.695226 0.777390 1.433725 2 6 0 0.796070 1.294982 -0.027715 3 6 0 0.796078 -1.294980 -0.027748 4 6 0 0.695230 -0.777426 1.433705 5 1 0 1.538329 1.169558 2.010338 6 1 0 -0.215393 1.176795 1.890262 7 1 0 1.538335 -1.169602 2.010309 8 1 0 -0.215387 -1.176847 1.890230 9 6 0 2.020115 0.669447 -0.665962 10 1 0 2.825823 1.278614 -1.068919 11 6 0 2.020118 -0.669421 -0.665980 12 1 0 2.825830 -1.278573 -1.068952 13 1 0 0.821463 -2.387509 -0.052679 14 1 0 0.821447 2.387512 -0.052619 15 6 0 -0.425709 -0.775999 -0.827481 16 1 0 -0.398078 -1.184205 -1.841256 17 6 0 -0.425710 0.776014 -0.827466 18 1 0 -0.398067 1.184239 -1.841233 19 8 0 -1.683354 -1.146742 -0.257539 20 8 0 -1.683364 1.146743 -0.257537 21 6 0 -2.286721 -0.000002 0.306164 22 1 0 -3.353622 -0.000006 0.057197 23 1 0 -2.165122 -0.000006 1.400485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115850 1.1830415 1.0837441 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1241484214 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_exo_optimisationB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000773 0.000001 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850249 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 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 0.000145346 -0.000262911 -0.000115624 2 6 0.001110869 -0.000597362 -0.000412678 3 6 0.001110874 0.000597517 -0.000412552 4 6 0.000145409 0.000262987 -0.000115845 5 1 0.000318327 -0.000008149 0.000062793 6 1 -0.000332445 0.000114628 0.000193684 7 1 0.000318356 0.000008080 0.000062824 8 1 -0.000332451 -0.000114697 0.000193821 9 6 0.000027461 0.001073030 0.000235613 10 1 -0.000189777 -0.000435437 0.000045871 11 6 0.000027559 -0.001073027 0.000235505 12 1 -0.000189810 0.000435467 0.000045905 13 1 -0.000148667 -0.000606620 0.000173065 14 1 -0.000148614 0.000606595 0.000173117 15 6 -0.000804254 -0.001270518 0.000981286 16 1 -0.000138922 -0.000282169 -0.000626866 17 6 -0.000804286 0.001270196 0.000981012 18 1 -0.000139091 0.000282115 -0.000626997 19 8 0.000552081 0.001259751 -0.000663503 20 8 0.000552367 -0.001259165 -0.000662940 21 6 -0.000285184 -0.000000472 -0.000579304 22 1 -0.000837392 -0.000000016 0.000007061 23 1 0.000042244 0.000000177 0.000824753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270518 RMS 0.000562945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841900 RMS 0.000283201 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 8.4853D-01 2.5555D-01 Trust test= 1.02D+00 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01128 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03617 Eigenvalues --- 0.04183 0.04407 0.04465 0.04930 0.04972 Eigenvalues --- 0.05200 0.05205 0.05546 0.06555 0.06885 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08459 0.08763 0.08871 0.10193 0.10269 Eigenvalues --- 0.11830 0.12032 0.12238 0.14975 0.15985 Eigenvalues --- 0.16309 0.19024 0.20801 0.23681 0.24185 Eigenvalues --- 0.25478 0.25785 0.27284 0.27767 0.27806 Eigenvalues --- 0.30069 0.32623 0.32905 0.32939 0.32939 Eigenvalues --- 0.33110 0.33158 0.33253 0.33287 0.33734 Eigenvalues --- 0.34298 0.35731 0.36101 0.36216 0.36760 Eigenvalues --- 0.38190 0.39346 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.66229095D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02735 -0.02735 Iteration 1 RMS(Cart)= 0.00483816 RMS(Int)= 0.00000768 Iteration 2 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R2 2.93818 -0.00005 0.00007 -0.00017 -0.00010 2.93808 R3 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R4 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R5 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R6 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R7 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R8 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R9 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R10 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R11 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R12 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R13 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R14 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R15 2.53009 0.00053 0.00012 0.00130 0.00141 2.53151 R16 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R17 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R18 2.93288 0.00083 0.00013 0.00307 0.00320 2.93608 R19 2.70168 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 R20 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R21 2.70168 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 R22 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R23 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R24 2.07032 0.00081 0.00012 0.00258 0.00270 2.07301 R25 2.08070 0.00082 0.00020 0.00283 0.00302 2.08372 A1 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A2 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A3 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A4 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A5 1.94447 -0.00007 -0.00011 0.00031 0.00020 1.94467 A6 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A7 1.88710 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A8 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A9 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A10 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A11 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85578 A12 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A13 1.88710 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A14 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A15 1.89936 0.00022 -0.00002 0.00142 0.00139 1.90076 A16 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A17 1.85583 0.00005 -0.00013 0.00008 -0.00005 1.85579 A18 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A19 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A20 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A21 1.94447 -0.00007 -0.00011 0.00031 0.00020 1.94467 A22 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A23 1.90169 0.00002 -0.00013 0.00079 0.00067 1.90236 A24 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A25 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A26 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A27 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A28 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A29 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A30 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A31 1.91089 -0.00011 -0.00005 -0.00088 -0.00093 1.90996 A32 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A33 1.98336 0.00071 -0.00009 0.00578 0.00569 1.98905 A34 1.95347 0.00017 -0.00018 -0.00120 -0.00138 1.95209 A35 1.87034 -0.00020 0.00035 -0.00148 -0.00113 1.86921 A36 1.83311 -0.00041 -0.00007 -0.00173 -0.00181 1.83130 A37 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A38 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A39 1.98337 0.00071 -0.00009 0.00578 0.00569 1.98905 A40 1.95347 0.00017 -0.00018 -0.00120 -0.00138 1.95209 A41 1.83311 -0.00041 -0.00007 -0.00173 -0.00181 1.83130 A42 1.87034 -0.00020 0.00035 -0.00148 -0.00113 1.86921 A43 1.90096 0.00084 -0.00006 0.00366 0.00360 1.90456 A44 1.90096 0.00084 -0.00006 0.00366 0.00361 1.90456 A45 1.89348 -0.00082 0.00014 -0.00301 -0.00287 1.89060 A46 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A47 1.92764 0.00015 0.00017 0.00036 0.00052 1.92816 A48 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A49 1.92764 0.00015 0.00017 0.00035 0.00052 1.92816 A50 1.91071 -0.00013 -0.00083 -0.00284 -0.00367 1.90704 D1 -0.95668 -0.00005 0.00011 -0.00041 -0.00030 -0.95698 D2 -3.11848 -0.00002 -0.00001 -0.00084 -0.00085 -3.11934 D3 1.05216 -0.00001 -0.00005 -0.00047 -0.00052 1.05164 D4 1.16580 -0.00009 0.00015 -0.00268 -0.00253 1.16327 D5 -0.99600 -0.00006 0.00002 -0.00310 -0.00307 -0.99908 D6 -3.10854 -0.00005 -0.00001 -0.00273 -0.00274 -3.11129 D7 -3.08695 -0.00004 0.00031 -0.00152 -0.00121 -3.08816 D8 1.03443 -0.00001 0.00019 -0.00195 -0.00176 1.03267 D9 -1.07810 0.00000 0.00015 -0.00158 -0.00143 -1.07954 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10175 -0.00005 0.00015 -0.00192 -0.00177 2.09998 D12 -2.10441 -0.00005 0.00021 -0.00143 -0.00122 -2.10563 D13 -2.10175 0.00005 -0.00015 0.00192 0.00177 -2.09998 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07703 0.00000 0.00006 0.00048 0.00055 2.07757 D16 2.10441 0.00005 -0.00021 0.00143 0.00122 2.10563 D17 -2.07702 0.00000 -0.00006 -0.00049 -0.00055 -2.07757 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.11669 0.00007 0.00006 -0.00065 -0.00059 -2.11728 D20 1.00849 0.00004 -0.00009 0.00053 0.00044 1.00893 D21 0.02667 -0.00008 0.00014 -0.00236 -0.00222 0.02446 D22 -3.13133 -0.00011 -0.00002 -0.00118 -0.00120 -3.13252 D23 2.12926 -0.00009 0.00015 -0.00150 -0.00135 2.12790 D24 -1.02874 -0.00012 -0.00001 -0.00032 -0.00033 -1.02908 D25 -1.05331 0.00015 0.00004 0.00100 0.00105 -1.05226 D26 3.08136 0.00012 0.00027 0.00340 0.00367 3.08503 D27 0.99094 -0.00002 -0.00008 0.00210 0.00202 0.99296 D28 0.97570 -0.00001 -0.00001 -0.00023 -0.00024 0.97545 D29 -1.17282 -0.00005 0.00022 0.00216 0.00238 -1.17044 D30 3.01995 -0.00018 -0.00014 0.00087 0.00073 3.02068 D31 3.10777 0.00013 0.00003 0.00208 0.00210 3.10988 D32 0.95926 0.00009 0.00026 0.00447 0.00473 0.96398 D33 -1.13116 -0.00004 -0.00010 0.00318 0.00308 -1.12808 D34 0.95668 0.00005 -0.00011 0.00041 0.00030 0.95698 D35 -1.16580 0.00009 -0.00015 0.00268 0.00253 -1.16327 D36 3.08695 0.00004 -0.00031 0.00153 0.00121 3.08816 D37 3.11848 0.00002 0.00001 0.00084 0.00085 3.11934 D38 0.99600 0.00006 -0.00002 0.00310 0.00308 0.99908 D39 -1.03444 0.00001 -0.00019 0.00195 0.00176 -1.03267 D40 -1.05217 0.00001 0.00005 0.00047 0.00052 -1.05164 D41 3.10854 0.00005 0.00001 0.00274 0.00275 3.11128 D42 1.07810 0.00000 -0.00015 0.00159 0.00143 1.07953 D43 -1.00849 -0.00004 0.00009 -0.00053 -0.00044 -1.00893 D44 2.11669 -0.00007 -0.00006 0.00065 0.00058 2.11728 D45 3.13133 0.00011 0.00002 0.00118 0.00120 3.13252 D46 -0.02667 0.00008 -0.00014 0.00236 0.00222 -0.02446 D47 1.02874 0.00012 0.00001 0.00032 0.00033 1.02908 D48 -2.12926 0.00009 -0.00015 0.00150 0.00135 -2.12791 D49 -3.08134 -0.00012 -0.00027 -0.00340 -0.00368 -3.08502 D50 1.05332 -0.00015 -0.00004 -0.00101 -0.00105 1.05227 D51 -0.99093 0.00002 0.00008 -0.00211 -0.00203 -0.99296 D52 1.17283 0.00005 -0.00022 -0.00217 -0.00239 1.17044 D53 -0.97569 0.00001 0.00001 0.00022 0.00024 -0.97545 D54 -3.01994 0.00018 0.00014 -0.00088 -0.00074 -3.02068 D55 -0.95925 -0.00009 -0.00026 -0.00448 -0.00473 -0.96398 D56 -3.10776 -0.00013 -0.00003 -0.00208 -0.00211 -3.10987 D57 1.13117 0.00004 0.00010 -0.00318 -0.00309 1.12808 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12471 0.00002 0.00016 -0.00127 -0.00111 -3.12582 D60 3.12471 -0.00002 -0.00016 0.00127 0.00111 3.12582 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12311 -0.00013 -0.00015 -0.00225 -0.00240 2.12071 D64 -2.13653 -0.00052 0.00013 -0.00560 -0.00546 -2.14199 D65 -2.12313 0.00013 0.00016 0.00226 0.00241 -2.12072 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D67 2.02353 -0.00039 0.00029 -0.00335 -0.00306 2.02047 D68 2.13651 0.00052 -0.00013 0.00561 0.00548 2.14198 D69 -2.02356 0.00039 -0.00029 0.00336 0.00307 -2.02049 D70 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D71 1.89072 -0.00006 -0.00023 0.00250 0.00228 1.89299 D72 -2.27919 0.00011 -0.00010 0.00397 0.00387 -2.27532 D73 -0.19908 0.00000 -0.00017 0.00101 0.00084 -0.19825 D74 -1.89069 0.00006 0.00023 -0.00251 -0.00229 -1.89298 D75 0.19911 0.00000 0.00017 -0.00102 -0.00085 0.19826 D76 2.27921 -0.00011 0.00010 -0.00399 -0.00389 2.27533 D77 0.33302 -0.00015 0.00033 -0.00230 -0.00196 0.33105 D78 2.40164 -0.00004 0.00074 0.00060 0.00134 2.40298 D79 -1.78200 0.00010 -0.00006 -0.00103 -0.00109 -1.78309 D80 -0.33303 0.00015 -0.00033 0.00230 0.00197 -0.33106 D81 -2.40165 0.00004 -0.00074 -0.00059 -0.00133 -2.40299 D82 1.78198 -0.00010 0.00006 0.00104 0.00110 1.78308 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.027581 0.001800 NO RMS Displacement 0.004835 0.001200 NO Predicted change in Energy=-3.139945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699631 0.181026 0.012705 2 6 0 -0.604524 0.699367 -1.449337 3 6 0 -0.604515 -1.892004 -1.449404 4 6 0 -0.699627 -1.373739 0.012665 5 1 0 0.147506 0.571673 0.585017 6 1 0 -1.608212 0.580800 0.474104 7 1 0 0.147513 -1.764410 0.584957 8 1 0 -1.608205 -1.773542 0.474042 9 6 0 0.617216 0.073509 -2.090068 10 1 0 1.422744 0.679803 -2.496425 11 6 0 0.617220 -1.266105 -2.090103 12 1 0 1.422752 -1.872372 -2.496491 13 1 0 -0.580198 -2.985429 -1.472516 14 1 0 -0.580213 1.792793 -1.472393 15 6 0 -1.829537 -1.373155 -2.247286 16 1 0 -1.801722 -1.780312 -3.262541 17 6 0 -1.829541 0.180552 -2.247248 18 1 0 -1.801722 0.587758 -3.262482 19 8 0 -3.088507 -1.741092 -1.681605 20 8 0 -3.088516 0.548454 -1.681558 21 6 0 -3.695871 -0.596333 -1.120594 22 1 0 -4.763765 -0.596331 -1.371577 23 1 0 -3.579856 -0.596356 -0.024058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554120 0.000000 3 C 2.538556 2.591370 0.000000 4 C 1.554766 2.538555 1.554121 0.000000 5 H 1.094435 2.172659 3.282394 2.197692 0.000000 6 H 1.094635 2.172803 3.289688 2.204241 1.759242 7 H 2.197692 3.282393 2.172660 1.094435 2.336084 8 H 2.204240 3.289687 2.172802 1.094635 2.931701 9 C 2.483405 1.514887 2.401316 2.872297 2.761317 10 H 3.324003 2.281796 3.438055 3.875181 3.336646 11 C 2.872297 2.401316 1.514886 2.483406 3.279379 12 H 3.875181 3.438055 2.281795 3.324003 4.134647 13 H 3.499513 3.684949 1.093940 2.194897 4.173245 14 H 2.194897 1.093940 3.684949 3.499513 2.500729 15 C 2.966433 2.536282 1.551289 2.526673 3.963962 16 H 3.973498 3.296937 2.175602 3.479496 4.912741 17 C 2.526674 1.551289 2.536282 2.966434 3.476120 18 H 3.479495 2.175600 3.296934 3.973497 4.313119 19 O 3.503135 3.489980 2.499381 2.951652 4.578017 20 O 2.951661 2.499384 3.489984 3.503143 3.950916 21 C 3.296377 3.367987 3.367990 3.296379 4.364045 22 H 4.363222 4.357083 4.357085 4.363223 5.414155 23 H 2.983516 3.544421 3.544428 2.983520 3.953289 6 7 8 9 10 6 H 0.000000 7 H 2.931701 0.000000 8 H 2.354342 1.759242 0.000000 9 C 3.432907 3.279379 3.865069 0.000000 10 H 4.245061 4.134647 4.901962 1.087011 0.000000 11 C 3.865070 2.761317 3.432907 1.339615 2.144883 12 H 4.901962 3.336647 4.245060 2.144883 2.552175 13 H 4.190958 2.500729 2.512878 3.342495 4.300475 14 H 2.512879 4.173245 4.190958 2.184330 2.509826 15 C 3.357512 3.476119 2.759515 2.846780 3.854094 16 H 4.424342 4.313120 3.741596 3.265365 4.127502 17 C 2.759518 3.963963 3.357512 2.454136 3.299802 18 H 3.741600 4.912739 4.424342 2.736835 3.315493 19 O 3.497075 3.950908 2.615179 4.146324 5.184211 20 O 2.615191 4.578025 3.497084 3.758311 4.586146 21 C 2.878718 4.364047 2.878721 4.471162 5.451757 22 H 3.840532 5.414157 3.840533 5.469906 6.416128 23 H 2.349732 3.953294 2.349739 4.725731 5.724263 11 12 13 14 15 11 C 0.000000 12 H 1.087011 0.000000 13 H 2.184330 2.509826 0.000000 14 H 3.342495 4.300475 4.778222 0.000000 15 C 2.454137 3.299804 2.181867 3.490630 0.000000 16 H 2.736841 3.315500 2.479640 4.178970 1.094209 17 C 2.846779 3.854092 3.490630 2.181866 1.553707 18 H 3.265358 4.127495 4.178967 2.479639 2.208298 19 O 3.758310 4.586146 2.807795 4.338623 1.428418 20 O 4.146326 5.184213 4.338627 2.807795 2.365937 21 C 4.471163 5.451759 3.941960 3.941955 2.314323 22 H 5.469907 6.416129 4.818736 4.818733 3.159117 23 H 4.725733 5.724267 4.099226 4.099215 2.934242 16 17 18 19 20 16 H 0.000000 17 C 2.208298 0.000000 18 H 2.368070 1.094209 0.000000 19 O 2.038802 2.365938 3.094920 0.000000 20 O 3.094915 1.428418 2.038801 2.289545 0.000000 21 C 3.094761 2.314322 3.094763 1.412125 1.412124 22 H 3.708269 3.159117 3.708274 2.052580 2.052579 23 H 3.879599 2.934240 3.879598 2.073477 2.073478 21 22 23 21 C 0.000000 22 H 1.096992 0.000000 23 H 1.102657 1.793725 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 0.705921 0.777375 1.433651 2 6 0 0.797515 1.295686 -0.028626 3 6 0 0.797519 -1.295685 -0.028640 4 6 0 0.705923 -0.777390 1.433643 5 1 0 1.554432 1.168032 2.003917 6 1 0 -0.201548 1.177160 1.897224 7 1 0 1.554435 -1.168051 2.003905 8 1 0 -0.201545 -1.177182 1.897210 9 6 0 2.017710 0.669813 -0.672279 10 1 0 2.822260 1.276096 -1.080584 11 6 0 2.017712 -0.669802 -0.672286 12 1 0 2.822263 -1.276079 -1.080597 13 1 0 0.821779 -2.389111 -0.051788 14 1 0 0.821772 2.389112 -0.051763 15 6 0 -0.429417 -0.776850 -0.823586 16 1 0 -0.404042 -1.184028 -1.838896 17 6 0 -0.429417 0.776857 -0.823579 18 1 0 -0.404038 1.184043 -1.838886 19 8 0 -1.687024 -1.144773 -0.254873 20 8 0 -1.687029 1.144772 -0.254872 21 6 0 -2.293035 -0.000001 0.307573 22 1 0 -3.361530 -0.000002 0.059157 23 1 0 -2.174385 -0.000002 1.403828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116255 1.1797055 1.0812188 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7341085456 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_exo_optimisationB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000003 -0.001528 0.000000 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876127 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0092 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 -0.000081378 -0.000175410 -0.000143216 2 6 0.000165313 -0.000129833 -0.000055780 3 6 0.000165323 0.000129906 -0.000055675 4 6 -0.000081334 0.000175443 -0.000143348 5 1 0.000028254 0.000072474 0.000014755 6 1 -0.000136001 0.000009971 0.000080181 7 1 0.000028249 -0.000072527 0.000014782 8 1 -0.000135990 -0.000010000 0.000080257 9 6 -0.000076084 -0.000008270 0.000005461 10 1 -0.000061273 -0.000054522 0.000022194 11 6 -0.000076057 0.000008312 0.000005412 12 1 -0.000061286 0.000054528 0.000022183 13 1 -0.000028049 -0.000069445 0.000038413 14 1 -0.000028022 0.000069437 0.000038442 15 6 -0.000171196 -0.000357647 0.000059531 16 1 0.000000399 -0.000110416 -0.000044039 17 6 -0.000171183 0.000357563 0.000059337 18 1 0.000000339 0.000110348 -0.000044109 19 8 0.000253521 -0.000255296 -0.000148981 20 8 0.000253753 0.000255615 -0.000148728 21 6 -0.000053431 -0.000000248 0.000600867 22 1 0.000118007 -0.000000050 -0.000266656 23 1 0.000148124 0.000000066 0.000008719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600867 RMS 0.000144341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330068 RMS 0.000089299 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.59D-05 DEPred=-3.14D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6548D-02 Trust test= 8.24D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04930 0.04931 Eigenvalues --- 0.05187 0.05198 0.05732 0.06550 0.06889 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08134 Eigenvalues --- 0.08173 0.08871 0.09503 0.10262 0.10290 Eigenvalues --- 0.11818 0.11997 0.12224 0.14574 0.15987 Eigenvalues --- 0.16330 0.19028 0.21035 0.23987 0.24198 Eigenvalues --- 0.25494 0.25788 0.27743 0.27808 0.28344 Eigenvalues --- 0.30260 0.32561 0.32905 0.32939 0.32945 Eigenvalues --- 0.33054 0.33148 0.33158 0.33287 0.33478 Eigenvalues --- 0.33874 0.35276 0.36093 0.36216 0.36237 Eigenvalues --- 0.38318 0.39349 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83373705D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84480 0.16788 -0.01268 Iteration 1 RMS(Cart)= 0.00206882 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R2 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R3 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R4 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R5 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R8 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R9 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R10 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R11 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R12 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R13 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R14 2.05415 -0.00008 0.00015 -0.00040 -0.00025 2.05391 R15 2.53151 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R16 2.05415 -0.00008 0.00015 -0.00040 -0.00025 2.05391 R17 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R18 2.93608 0.00033 -0.00044 0.00217 0.00174 2.93782 R19 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R20 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R21 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R22 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R23 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R24 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07300 R25 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 A1 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A2 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A3 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A4 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A5 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A6 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A7 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A8 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A9 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A10 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A11 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85622 A12 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A13 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A14 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A15 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A16 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A17 1.85579 0.00003 -0.00005 0.00049 0.00043 1.85622 A18 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A19 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A20 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A21 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A22 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A23 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A24 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A25 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A26 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A27 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A28 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A29 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A30 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A31 1.90996 0.00006 0.00012 0.00025 0.00037 1.91033 A32 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A33 1.98905 -0.00018 -0.00093 -0.00028 -0.00121 1.98784 A34 1.95209 0.00001 0.00013 0.00084 0.00097 1.95306 A35 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A36 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83115 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A39 1.98905 -0.00018 -0.00093 -0.00029 -0.00121 1.98784 A40 1.95209 0.00001 0.00013 0.00084 0.00097 1.95306 A41 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A42 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A43 1.90456 -0.00019 -0.00059 0.00033 -0.00025 1.90431 A44 1.90456 -0.00019 -0.00059 0.00033 -0.00025 1.90431 A45 1.89060 0.00017 0.00051 -0.00057 -0.00007 1.89054 A46 1.90477 -0.00016 -0.00035 -0.00085 -0.00120 1.90358 A47 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92851 A48 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A49 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A50 1.90704 0.00022 0.00018 0.00150 0.00168 1.90873 D1 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95634 D2 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D3 1.05164 0.00008 0.00006 0.00088 0.00094 1.05258 D4 1.16327 0.00006 0.00046 0.00051 0.00097 1.16425 D5 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D6 -3.11129 0.00006 0.00042 0.00084 0.00126 -3.11002 D7 -3.08816 0.00005 0.00033 0.00053 0.00087 -3.08730 D8 1.03267 -0.00002 0.00036 -0.00029 0.00007 1.03275 D9 -1.07954 0.00006 0.00029 0.00086 0.00116 -1.07838 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09998 -0.00004 0.00034 -0.00045 -0.00011 2.09987 D12 -2.10563 -0.00004 0.00029 -0.00040 -0.00012 -2.10575 D13 -2.09998 0.00004 -0.00034 0.00045 0.00011 -2.09987 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07757 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D16 2.10563 0.00004 -0.00029 0.00040 0.00011 2.10575 D17 -2.07757 0.00001 0.00006 -0.00005 0.00001 -2.07757 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.11728 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D20 1.00893 -0.00009 -0.00011 -0.00057 -0.00069 1.00824 D21 0.02446 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D22 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D23 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D24 -1.02908 0.00000 0.00005 0.00000 0.00005 -1.02903 D25 -1.05226 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D26 3.08503 -0.00008 -0.00044 -0.00156 -0.00200 3.08303 D27 0.99296 -0.00006 -0.00035 -0.00151 -0.00186 0.99110 D28 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D29 -1.17044 -0.00006 -0.00027 -0.00127 -0.00154 -1.17198 D30 3.02068 -0.00005 -0.00018 -0.00122 -0.00140 3.01929 D31 3.10988 0.00003 -0.00031 0.00083 0.00052 3.11039 D32 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D33 -1.12808 0.00001 -0.00052 -0.00010 -0.00062 -1.12870 D34 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D35 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D36 3.08816 -0.00005 -0.00033 -0.00053 -0.00086 3.08730 D37 3.11934 0.00000 -0.00013 0.00027 0.00015 3.11948 D38 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D39 -1.03267 0.00002 -0.00036 0.00029 -0.00007 -1.03275 D40 -1.05164 -0.00008 -0.00006 -0.00088 -0.00094 -1.05258 D41 3.11128 -0.00006 -0.00042 -0.00084 -0.00126 3.11002 D42 1.07953 -0.00006 -0.00029 -0.00086 -0.00115 1.07838 D43 -1.00893 0.00009 0.00011 0.00057 0.00069 -1.00824 D44 2.11728 0.00006 -0.00012 0.00109 0.00097 2.11824 D45 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D46 -0.02446 0.00001 -0.00041 0.00108 0.00067 -0.02378 D47 1.02908 0.00000 -0.00005 0.00000 -0.00005 1.02903 D48 -2.12791 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D49 -3.08502 0.00008 0.00044 0.00155 0.00200 -3.08302 D50 1.05227 0.00005 0.00014 0.00058 0.00072 1.05299 D51 -0.99296 0.00006 0.00035 0.00151 0.00186 -0.99110 D52 1.17044 0.00006 0.00027 0.00126 0.00154 1.17198 D53 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97519 D54 -3.02068 0.00005 0.00018 0.00122 0.00140 -3.01928 D55 -0.96398 0.00000 0.00061 0.00014 0.00076 -0.96322 D56 -3.10987 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D57 1.12808 -0.00001 0.00052 0.00010 0.00062 1.12871 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12582 0.00003 0.00025 -0.00054 -0.00029 -3.12611 D60 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12071 0.00006 0.00030 0.00063 0.00093 2.12165 D64 -2.14199 0.00017 0.00091 0.00077 0.00168 -2.14031 D65 -2.12072 -0.00006 -0.00030 -0.00063 -0.00093 -2.12165 D66 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02047 0.00011 0.00061 0.00014 0.00075 2.02123 D68 2.14198 -0.00017 -0.00091 -0.00077 -0.00168 2.14030 D69 -2.02049 -0.00011 -0.00061 -0.00014 -0.00075 -2.02123 D70 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.89299 -0.00010 -0.00046 -0.00202 -0.00248 1.89051 D72 -2.27532 -0.00010 -0.00065 -0.00190 -0.00255 -2.27787 D73 -0.19825 -0.00003 -0.00021 -0.00116 -0.00137 -0.19962 D74 -1.89298 0.00010 0.00046 0.00201 0.00247 -1.89051 D75 0.19826 0.00003 0.00021 0.00115 0.00136 0.19962 D76 2.27533 0.00010 0.00065 0.00190 0.00255 2.27787 D77 0.33105 0.00008 0.00046 0.00188 0.00234 0.33339 D78 2.40298 -0.00011 0.00014 0.00005 0.00019 2.40317 D79 -1.78309 0.00003 0.00014 0.00159 0.00173 -1.78136 D80 -0.33106 -0.00008 -0.00046 -0.00188 -0.00234 -0.33340 D81 -2.40299 0.00011 -0.00014 -0.00005 -0.00019 -2.40317 D82 1.78308 -0.00003 -0.00014 -0.00158 -0.00173 1.78136 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012643 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy=-3.897525D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701998 0.180949 0.011646 2 6 0 -0.604364 0.699395 -1.450132 3 6 0 -0.604356 -1.892032 -1.450199 4 6 0 -0.701993 -1.373661 0.011606 5 1 0 0.144152 0.572025 0.585295 6 1 0 -1.611636 0.580469 0.471732 7 1 0 0.144159 -1.764761 0.585235 8 1 0 -1.611629 -1.773211 0.471671 9 6 0 0.617595 0.073463 -2.089863 10 1 0 1.423329 0.679468 -2.495895 11 6 0 0.617599 -1.266059 -2.089897 12 1 0 1.423337 -1.872038 -2.495961 13 1 0 -0.580175 -2.985603 -1.472768 14 1 0 -0.580189 1.792968 -1.472646 15 6 0 -1.829165 -1.373615 -2.248416 16 1 0 -1.802026 -1.781814 -3.263444 17 6 0 -1.829169 0.181012 -2.248378 18 1 0 -1.802028 0.589261 -3.263385 19 8 0 -3.087111 -1.741250 -1.681063 20 8 0 -3.087119 0.548612 -1.681011 21 6 0 -3.692517 -0.596333 -1.117685 22 1 0 -4.760742 -0.596331 -1.367225 23 1 0 -3.573165 -0.596358 -0.021416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554063 0.000000 3 C 2.538458 2.591426 0.000000 4 C 1.554610 2.538458 1.554064 0.000000 5 H 1.094524 2.172432 3.282541 2.197902 0.000000 6 H 1.094869 2.173086 3.289634 2.204040 1.759477 7 H 2.197902 3.282540 2.172432 1.094524 2.336786 8 H 2.204040 3.289633 2.173085 1.094869 2.931861 9 C 2.483791 1.514672 2.401146 2.872569 2.762097 10 H 3.324650 2.281569 3.437673 3.875551 3.337899 11 C 2.872569 2.401146 1.514672 2.483791 3.280146 12 H 3.875551 3.437673 2.281569 3.324650 4.135686 13 H 3.499340 3.685147 1.094072 2.194667 4.173367 14 H 2.194667 1.094072 3.685147 3.499340 2.500098 15 C 2.965646 2.536684 1.551149 2.525513 3.963510 16 H 3.973501 3.298316 2.175872 3.478881 4.913344 17 C 2.525514 1.551149 2.536684 2.965647 3.475138 18 H 3.478881 2.175871 3.298314 3.973501 4.312801 19 O 3.499840 3.489142 2.498020 2.947717 4.574787 20 O 2.947722 2.498021 3.489144 3.499845 3.946872 21 C 3.289796 3.365430 3.365432 3.289798 4.357204 22 H 4.356472 4.354452 4.354453 4.356473 5.406974 23 H 2.974711 3.540337 3.540342 2.974714 3.943560 6 7 8 9 10 6 H 0.000000 7 H 2.931861 0.000000 8 H 2.353680 1.759477 0.000000 9 C 3.433409 3.280146 3.865372 0.000000 10 H 4.245895 4.135685 4.902352 1.086881 0.000000 11 C 3.865372 2.762097 3.433408 1.339522 2.144554 12 H 4.902352 3.337899 4.245895 2.144554 2.551506 13 H 4.190688 2.500098 2.512894 3.342655 4.300414 14 H 2.512895 4.173367 4.190688 2.184569 2.510181 15 C 3.356333 3.475138 2.757875 2.847070 3.854233 16 H 4.423592 4.312801 3.739974 3.267095 4.129158 17 C 2.757877 3.963511 3.356333 2.454251 3.299767 18 H 3.739976 4.913343 4.423592 2.738207 3.316641 19 O 3.493126 3.946868 2.610044 4.145497 5.183425 20 O 2.610051 4.574792 3.493132 3.757370 4.585335 21 C 2.870744 4.357206 2.870747 4.468872 5.449680 22 H 3.831903 5.406975 3.831905 5.467846 6.414381 23 H 2.340024 3.943563 2.340030 4.721187 5.719767 11 12 13 14 15 11 C 0.000000 12 H 1.086881 0.000000 13 H 2.184569 2.510181 0.000000 14 H 3.342655 4.300414 4.778572 0.000000 15 C 2.454251 3.299768 2.181769 3.491276 0.000000 16 H 2.738211 3.316645 2.479627 4.180778 1.094369 17 C 2.847069 3.854232 3.491276 2.181768 1.554626 18 H 3.267091 4.129154 4.180777 2.479626 2.209928 19 O 3.757370 4.585335 2.806516 4.338063 1.428101 20 O 4.145498 5.183426 4.338066 2.806516 2.366295 21 C 4.468873 5.449681 3.939717 3.939713 2.314044 22 H 5.467846 6.414382 4.816316 4.816314 3.158292 23 H 4.721189 5.719770 4.095474 4.095468 2.933462 16 17 18 19 20 16 H 0.000000 17 C 2.209927 0.000000 18 H 2.371075 1.094369 0.000000 19 O 2.038877 2.366296 3.096201 0.000000 20 O 3.096198 1.428101 2.038876 2.289863 0.000000 21 C 3.095739 2.314044 3.095740 1.412355 1.412354 22 H 3.708776 3.158293 3.708778 2.051920 2.051919 23 H 3.879818 2.933460 3.879818 2.073995 2.073995 21 22 23 21 C 0.000000 22 H 1.096984 0.000000 23 H 1.102747 1.794865 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 0.701534 0.777300 1.433525 2 6 0 0.797443 1.295714 -0.028379 3 6 0 0.797445 -1.295713 -0.028388 4 6 0 0.701536 -0.777310 1.433519 5 1 0 1.548361 1.168388 2.006166 6 1 0 -0.207560 1.176833 1.894675 7 1 0 1.548363 -1.168399 2.006158 8 1 0 -0.207558 -1.176847 1.894667 9 6 0 2.018645 0.669765 -0.669538 10 1 0 2.823900 1.275759 -1.076535 11 6 0 2.018646 -0.669758 -0.669543 12 1 0 2.823902 -1.275747 -1.076544 13 1 0 0.821598 -2.389285 -0.050962 14 1 0 0.821593 2.389286 -0.050946 15 6 0 -0.428304 -0.777311 -0.825171 16 1 0 -0.402364 -1.185533 -1.840220 17 6 0 -0.428304 0.777315 -0.825167 18 1 0 -0.402361 1.185542 -1.840214 19 8 0 -1.685580 -1.144931 -0.256324 20 8 0 -1.685583 1.144931 -0.256324 21 6 0 -2.290318 -0.000001 0.307742 22 1 0 -3.358837 -0.000001 0.059464 23 1 0 -2.169672 -0.000002 1.403870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115131 1.1809837 1.0821703 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8648542821 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_exo_optimisationB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000588 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879978 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 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 0.000002772 -0.000059624 0.000021854 2 6 0.000071481 -0.000033024 -0.000026906 3 6 0.000071475 0.000033064 -0.000026835 4 6 0.000002802 0.000059628 0.000021763 5 1 -0.000010245 0.000010822 0.000020257 6 1 0.000042936 0.000008724 -0.000009747 7 1 -0.000010252 -0.000010839 0.000020269 8 1 0.000042932 -0.000008732 -0.000009709 9 6 -0.000069631 0.000046162 0.000038227 10 1 -0.000000665 0.000008631 -0.000004487 11 6 -0.000069608 -0.000046144 0.000038213 12 1 -0.000000671 -0.000008633 -0.000004492 13 1 -0.000000218 0.000013154 0.000003814 14 1 -0.000000213 -0.000013158 0.000003831 15 6 -0.000053047 -0.000088914 -0.000018676 16 1 -0.000019520 0.000013362 0.000027707 17 6 -0.000053048 0.000088876 -0.000018759 18 1 -0.000019547 -0.000013410 0.000027676 19 8 0.000071907 -0.000089339 -0.000084846 20 8 0.000072038 0.000089541 -0.000084718 21 6 -0.000225062 -0.000000151 0.000207201 22 1 0.000093809 -0.000000032 -0.000026084 23 1 0.000059572 0.000000036 -0.000115551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225062 RMS 0.000057754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109209 RMS 0.000024764 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.85D-06 DEPred=-3.90D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2950D-02 Trust test= 9.88D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01257 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03613 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05830 0.06551 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08774 0.08867 0.09295 0.10262 0.10338 Eigenvalues --- 0.11814 0.11994 0.12223 0.14568 0.15988 Eigenvalues --- 0.16321 0.19028 0.20657 0.23361 0.24195 Eigenvalues --- 0.25475 0.25787 0.27742 0.27808 0.28800 Eigenvalues --- 0.29801 0.32400 0.32905 0.32935 0.32939 Eigenvalues --- 0.33154 0.33158 0.33287 0.33356 0.33842 Eigenvalues --- 0.34720 0.35319 0.36089 0.36216 0.36703 Eigenvalues --- 0.37075 0.39345 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00489359D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01638 -0.01641 -0.00779 0.00782 Iteration 1 RMS(Cart)= 0.00021819 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R2 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R3 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R4 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R5 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R8 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R9 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R10 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R13 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R14 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R15 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R16 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R17 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R18 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R19 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R20 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R21 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R23 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R24 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 R25 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 A1 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A2 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A3 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A4 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A5 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A6 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A7 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A8 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A9 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A10 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A11 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A12 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A13 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A14 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A15 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A16 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A17 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85615 A18 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A19 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A20 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A21 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A22 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A23 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A24 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A25 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A26 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A27 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A28 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A29 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A30 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A31 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A32 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A33 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A34 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A35 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A36 1.83115 0.00002 0.00002 0.00003 0.00005 1.83119 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A39 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A40 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A41 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A42 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A43 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A44 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A45 1.89054 0.00000 -0.00004 0.00003 -0.00001 1.89053 A46 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A47 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A48 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A49 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A50 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 D1 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D2 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D3 1.05258 0.00001 0.00003 -0.00002 0.00001 1.05258 D4 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D5 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D6 -3.11002 0.00001 0.00002 0.00013 0.00016 -3.10986 D7 -3.08730 -0.00001 -0.00007 -0.00005 -0.00012 -3.08742 D8 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D9 -1.07838 -0.00001 -0.00002 -0.00008 -0.00010 -1.07848 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10004 D12 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10574 D13 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10004 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D16 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D17 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D20 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D21 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D22 -3.13291 0.00000 0.00000 -0.00010 -0.00011 -3.13302 D23 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D24 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D25 -1.05299 0.00001 -0.00002 0.00008 0.00006 -1.05293 D26 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D27 0.99110 0.00002 -0.00001 0.00012 0.00011 0.99121 D28 0.97519 0.00000 0.00000 0.00011 0.00011 0.97531 D29 -1.17198 0.00001 -0.00009 0.00019 0.00010 -1.17187 D30 3.01929 0.00002 0.00002 0.00015 0.00016 3.01945 D31 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D32 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D33 -1.12870 0.00001 0.00002 0.00009 0.00010 -1.12860 D34 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D35 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D36 3.08730 0.00001 0.00007 0.00005 0.00012 3.08742 D37 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D38 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D39 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D40 -1.05258 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D41 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10986 D42 1.07838 0.00001 0.00002 0.00008 0.00010 1.07848 D43 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D44 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D45 3.13291 0.00000 0.00000 0.00010 0.00010 3.13302 D46 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D47 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D48 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D49 -3.08302 -0.00001 0.00011 -0.00016 -0.00005 -3.08307 D50 1.05299 -0.00001 0.00002 -0.00008 -0.00006 1.05293 D51 -0.99110 -0.00002 0.00001 -0.00012 -0.00011 -0.99121 D52 1.17198 -0.00001 0.00009 -0.00019 -0.00010 1.17187 D53 -0.97519 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D54 -3.01928 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D55 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D56 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D57 1.12871 -0.00001 -0.00002 -0.00009 -0.00010 1.12860 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D60 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12165 0.00000 0.00006 0.00002 0.00007 2.12172 D64 -2.14031 -0.00001 -0.00001 -0.00009 -0.00010 -2.14041 D65 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02123 -0.00001 -0.00007 -0.00010 -0.00017 2.02105 D68 2.14030 0.00001 0.00001 0.00009 0.00010 2.14041 D69 -2.02123 0.00001 0.00007 0.00011 0.00018 -2.02106 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.89051 -0.00001 0.00002 -0.00034 -0.00032 1.89020 D72 -2.27787 0.00000 -0.00001 -0.00021 -0.00022 -2.27808 D73 -0.19962 0.00000 0.00003 -0.00030 -0.00027 -0.19989 D74 -1.89051 0.00001 -0.00002 0.00034 0.00032 -1.89019 D75 0.19962 0.00000 -0.00003 0.00029 0.00027 0.19989 D76 2.27787 0.00000 0.00001 0.00020 0.00022 2.27809 D77 0.33339 0.00000 -0.00006 0.00051 0.00046 0.33385 D78 2.40317 -0.00002 -0.00021 0.00041 0.00020 2.40337 D79 -1.78136 0.00004 0.00005 0.00083 0.00088 -1.78048 D80 -0.33340 0.00000 0.00006 -0.00051 -0.00045 -0.33385 D81 -2.40317 0.00002 0.00021 -0.00041 -0.00020 -2.40337 D82 1.78136 -0.00004 -0.00005 -0.00083 -0.00088 1.78048 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001400 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-2.353660D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5546 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5147 -DE/DX = -0.0001 ! ! R6 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5511 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5147 -DE/DX = -0.0001 ! ! R10 R(3,13) 1.0941 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5511 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0945 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0949 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3395 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0944 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5546 -DE/DX = 0.0001 ! ! R19 R(15,19) 1.4281 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0944 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4281 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.097 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.1027 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 109.4864 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.9788 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.0097 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.9353 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.4024 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.9577 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.0651 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.7443 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.842 -DE/DX = 0.0 ! ! A10 A(9,2,14) 112.7394 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.3535 -DE/DX = 0.0 ! ! A12 A(14,2,17) 109.9316 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.0651 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.7443 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.842 -DE/DX = 0.0 ! ! A16 A(11,3,13) 112.7394 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.3535 -DE/DX = 0.0 ! ! A18 A(13,3,15) 109.9316 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.4864 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.9353 -DE/DX = 0.0 ! ! A21 A(1,4,8) 111.4024 -DE/DX = 0.0 ! ! A22 A(3,4,7) 108.9788 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.0097 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.9577 -DE/DX = 0.0 ! ! A25 A(2,9,10) 121.6976 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.4097 -DE/DX = 0.0 ! ! A27 A(10,9,11) 123.8866 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.4097 -DE/DX = 0.0 ! ! A29 A(3,11,12) 121.6976 -DE/DX = 0.0 ! ! A30 A(9,11,12) 123.8866 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.4538 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5241 -DE/DX = 0.0 ! ! A33 A(3,15,19) 113.8947 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9021 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.1155 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9169 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5241 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.4537 -DE/DX = 0.0 ! ! A39 A(2,17,20) 113.8948 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9022 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9169 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.1154 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.1089 -DE/DX = 0.0 ! ! A44 A(17,20,21) 109.1089 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3198 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.0671 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.4958 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.067 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.4958 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.362 -DE/DX = 0.0001 ! ! D1 D(4,1,2,9) -54.7941 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.7331 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 60.3083 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.7064 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -57.2325 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -178.1912 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.889 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.172 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -61.7866 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.3137 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.6505 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.3137 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 119.0358 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.6505 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -119.0358 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -121.3665 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.768 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 1.3628 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -179.5028 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 121.9065 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -58.959 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -60.3317 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 176.6445 -DE/DX = 0.0 ! ! D27 D(1,2,17,20) 56.7861 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 55.8745 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) -67.1493 -DE/DX = 0.0 ! ! D30 D(9,2,17,20) 172.9923 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 178.2124 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) 55.1885 -DE/DX = 0.0 ! ! D33 D(14,2,17,20) -64.6699 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.7941 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.7064 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 176.889 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.7331 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 57.2326 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.172 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -60.3083 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 178.1912 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 61.7866 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.768 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 121.3664 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 179.5028 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -1.3628 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 58.959 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -121.9066 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -176.6443 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 60.3319 -DE/DX = 0.0 ! ! D51 D(4,3,15,19) -56.7859 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) 67.1495 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -55.8744 -DE/DX = 0.0 ! ! D54 D(11,3,15,19) -172.9921 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) -55.1884 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -178.2122 -DE/DX = 0.0 ! ! D57 D(13,3,15,19) 64.67 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -179.1129 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) 179.1129 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0001 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 121.5614 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -122.6307 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -121.5616 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0002 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 115.8077 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 122.6304 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -115.8082 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0002 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 108.3185 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -130.5121 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -11.4372 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -108.3181 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 11.4376 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 130.5124 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 19.102 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 137.6915 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -102.0644 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -19.1021 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -137.6917 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 102.0642 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701998 0.180949 0.011646 2 6 0 -0.604364 0.699395 -1.450132 3 6 0 -0.604356 -1.892032 -1.450199 4 6 0 -0.701993 -1.373661 0.011606 5 1 0 0.144152 0.572025 0.585295 6 1 0 -1.611636 0.580469 0.471732 7 1 0 0.144159 -1.764761 0.585235 8 1 0 -1.611629 -1.773211 0.471671 9 6 0 0.617595 0.073463 -2.089863 10 1 0 1.423329 0.679468 -2.495895 11 6 0 0.617599 -1.266059 -2.089897 12 1 0 1.423337 -1.872038 -2.495961 13 1 0 -0.580175 -2.985603 -1.472768 14 1 0 -0.580189 1.792968 -1.472646 15 6 0 -1.829165 -1.373615 -2.248416 16 1 0 -1.802026 -1.781814 -3.263444 17 6 0 -1.829169 0.181012 -2.248378 18 1 0 -1.802028 0.589261 -3.263385 19 8 0 -3.087111 -1.741250 -1.681063 20 8 0 -3.087119 0.548612 -1.681011 21 6 0 -3.692517 -0.596333 -1.117685 22 1 0 -4.760742 -0.596331 -1.367225 23 1 0 -3.573165 -0.596358 -0.021416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554063 0.000000 3 C 2.538458 2.591426 0.000000 4 C 1.554610 2.538458 1.554064 0.000000 5 H 1.094524 2.172432 3.282541 2.197902 0.000000 6 H 1.094869 2.173086 3.289634 2.204040 1.759477 7 H 2.197902 3.282540 2.172432 1.094524 2.336786 8 H 2.204040 3.289633 2.173085 1.094869 2.931861 9 C 2.483791 1.514672 2.401146 2.872569 2.762097 10 H 3.324650 2.281569 3.437673 3.875551 3.337899 11 C 2.872569 2.401146 1.514672 2.483791 3.280146 12 H 3.875551 3.437673 2.281569 3.324650 4.135686 13 H 3.499340 3.685147 1.094072 2.194667 4.173367 14 H 2.194667 1.094072 3.685147 3.499340 2.500098 15 C 2.965646 2.536684 1.551149 2.525513 3.963510 16 H 3.973501 3.298316 2.175872 3.478881 4.913344 17 C 2.525514 1.551149 2.536684 2.965647 3.475138 18 H 3.478881 2.175871 3.298314 3.973501 4.312801 19 O 3.499840 3.489142 2.498020 2.947717 4.574787 20 O 2.947722 2.498021 3.489144 3.499845 3.946872 21 C 3.289796 3.365430 3.365432 3.289798 4.357204 22 H 4.356472 4.354452 4.354453 4.356473 5.406974 23 H 2.974711 3.540337 3.540342 2.974714 3.943560 6 7 8 9 10 6 H 0.000000 7 H 2.931861 0.000000 8 H 2.353680 1.759477 0.000000 9 C 3.433409 3.280146 3.865372 0.000000 10 H 4.245895 4.135685 4.902352 1.086881 0.000000 11 C 3.865372 2.762097 3.433408 1.339522 2.144554 12 H 4.902352 3.337899 4.245895 2.144554 2.551506 13 H 4.190688 2.500098 2.512894 3.342655 4.300414 14 H 2.512895 4.173367 4.190688 2.184569 2.510181 15 C 3.356333 3.475138 2.757875 2.847070 3.854233 16 H 4.423592 4.312801 3.739974 3.267095 4.129158 17 C 2.757877 3.963511 3.356333 2.454251 3.299767 18 H 3.739976 4.913343 4.423592 2.738207 3.316641 19 O 3.493126 3.946868 2.610044 4.145497 5.183425 20 O 2.610051 4.574792 3.493132 3.757370 4.585335 21 C 2.870744 4.357206 2.870747 4.468872 5.449680 22 H 3.831903 5.406975 3.831905 5.467846 6.414381 23 H 2.340024 3.943563 2.340030 4.721187 5.719767 11 12 13 14 15 11 C 0.000000 12 H 1.086881 0.000000 13 H 2.184569 2.510181 0.000000 14 H 3.342655 4.300414 4.778572 0.000000 15 C 2.454251 3.299768 2.181769 3.491276 0.000000 16 H 2.738211 3.316645 2.479627 4.180778 1.094369 17 C 2.847069 3.854232 3.491276 2.181768 1.554626 18 H 3.267091 4.129154 4.180777 2.479626 2.209928 19 O 3.757370 4.585335 2.806516 4.338063 1.428101 20 O 4.145498 5.183426 4.338066 2.806516 2.366295 21 C 4.468873 5.449681 3.939717 3.939713 2.314044 22 H 5.467846 6.414382 4.816316 4.816314 3.158292 23 H 4.721189 5.719770 4.095474 4.095468 2.933462 16 17 18 19 20 16 H 0.000000 17 C 2.209927 0.000000 18 H 2.371075 1.094369 0.000000 19 O 2.038877 2.366296 3.096201 0.000000 20 O 3.096198 1.428101 2.038876 2.289863 0.000000 21 C 3.095739 2.314044 3.095740 1.412355 1.412354 22 H 3.708776 3.158293 3.708778 2.051920 2.051919 23 H 3.879818 2.933460 3.879818 2.073995 2.073995 21 22 23 21 C 0.000000 22 H 1.096984 0.000000 23 H 1.102747 1.794865 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 0.701534 0.777300 1.433525 2 6 0 0.797443 1.295714 -0.028379 3 6 0 0.797445 -1.295713 -0.028388 4 6 0 0.701536 -0.777310 1.433519 5 1 0 1.548361 1.168388 2.006166 6 1 0 -0.207560 1.176833 1.894675 7 1 0 1.548363 -1.168399 2.006158 8 1 0 -0.207558 -1.176847 1.894667 9 6 0 2.018645 0.669765 -0.669538 10 1 0 2.823900 1.275759 -1.076535 11 6 0 2.018646 -0.669758 -0.669543 12 1 0 2.823902 -1.275747 -1.076544 13 1 0 0.821598 -2.389285 -0.050962 14 1 0 0.821593 2.389286 -0.050946 15 6 0 -0.428304 -0.777311 -0.825171 16 1 0 -0.402364 -1.185533 -1.840220 17 6 0 -0.428304 0.777315 -0.825167 18 1 0 -0.402361 1.185542 -1.840214 19 8 0 -1.685580 -1.144931 -0.256324 20 8 0 -1.685583 1.144931 -0.256324 21 6 0 -2.290318 -0.000001 0.307742 22 1 0 -3.358837 -0.000001 0.059464 23 1 0 -2.169672 -0.000002 1.403870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115131 1.1809837 1.0821703 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41234 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82175 2.82568 2.86896 2.89867 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15596 4.01867 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086297 0.345633 -0.039856 0.357692 0.368588 0.362107 2 C 0.345633 5.070548 0.009582 -0.039856 -0.030500 -0.033509 3 C -0.039856 0.009582 5.070547 0.345633 0.001613 0.001503 4 C 0.357692 -0.039856 0.345633 5.086297 -0.030335 -0.032808 5 H 0.368588 -0.030500 0.001613 -0.030335 0.591211 -0.035696 6 H 0.362107 -0.033509 0.001503 -0.032808 -0.035696 0.587262 7 H -0.030335 0.001613 -0.030500 0.368588 -0.010652 0.004162 8 H -0.032808 0.001503 -0.033509 0.362107 0.004162 -0.009996 9 C -0.025714 0.345816 -0.051475 -0.033367 -0.004798 0.005132 10 H 0.003483 -0.041981 0.005506 -0.000176 0.000493 -0.000181 11 C -0.033367 -0.051475 0.345817 -0.025714 0.002125 0.000880 12 H -0.000176 0.005506 -0.041981 0.003483 -0.000003 0.000019 13 H 0.005162 -0.000011 0.370090 -0.040577 -0.000145 -0.000134 14 H -0.040577 0.370090 -0.000011 0.005162 -0.002393 -0.001200 15 C -0.024581 -0.048201 0.347117 -0.025786 0.000201 0.002526 16 H 0.000110 0.003266 -0.063394 0.006121 0.000008 -0.000040 17 C -0.025786 0.347116 -0.048201 -0.024581 0.004510 -0.009894 18 H 0.006121 -0.063394 0.003266 0.000110 -0.000159 0.000255 19 O 0.000883 -0.001098 -0.045176 -0.001634 -0.000019 -0.000389 20 O -0.001634 -0.045176 -0.001098 0.000883 0.000158 0.009463 21 C 0.000602 0.001076 0.001076 0.000602 0.000015 -0.000480 22 H 0.000148 -0.000426 -0.000426 0.000148 -0.000002 0.000119 23 H -0.001133 0.002675 0.002675 -0.001133 0.000022 0.000190 7 8 9 10 11 12 1 C -0.030335 -0.032808 -0.025714 0.003483 -0.033367 -0.000176 2 C 0.001613 0.001503 0.345816 -0.041981 -0.051475 0.005506 3 C -0.030500 -0.033509 -0.051475 0.005506 0.345817 -0.041981 4 C 0.368588 0.362107 -0.033367 -0.000176 -0.025714 0.003483 5 H -0.010652 0.004162 -0.004798 0.000493 0.002125 -0.000003 6 H 0.004162 -0.009996 0.005132 -0.000181 0.000880 0.000019 7 H 0.591211 -0.035696 0.002125 -0.000003 -0.004798 0.000493 8 H -0.035696 0.587261 0.000880 0.000019 0.005132 -0.000181 9 C 0.002125 0.000880 4.978397 0.366283 0.654522 -0.047069 10 H -0.000003 0.000019 0.366283 0.592960 -0.047069 -0.006582 11 C -0.004798 0.005132 0.654522 -0.047069 4.978396 0.366283 12 H 0.000493 -0.000181 -0.047069 -0.006582 0.366283 0.592960 13 H -0.002393 -0.001200 0.006776 -0.000131 -0.035311 -0.005881 14 H -0.000145 -0.000134 -0.035311 -0.005881 0.006776 -0.000131 15 C 0.004510 -0.009895 -0.017402 0.000008 -0.033693 0.002220 16 H -0.000159 0.000255 0.001584 0.000010 0.002431 0.000333 17 C 0.000201 0.002526 -0.033693 0.002220 -0.017402 0.000008 18 H 0.000008 -0.000040 0.002431 0.000333 0.001584 0.000010 19 O 0.000158 0.009463 0.000846 0.000003 0.002474 -0.000051 20 O -0.000019 -0.000389 0.002474 -0.000051 0.000846 0.000003 21 C 0.000015 -0.000480 -0.000127 0.000001 -0.000127 0.000001 22 H -0.000002 0.000119 0.000015 0.000000 0.000015 0.000000 23 H 0.000022 0.000190 -0.000110 0.000000 -0.000110 0.000000 13 14 15 16 17 18 1 C 0.005162 -0.040577 -0.024581 0.000110 -0.025786 0.006121 2 C -0.000011 0.370090 -0.048201 0.003266 0.347116 -0.063394 3 C 0.370090 -0.000011 0.347117 -0.063394 -0.048201 0.003266 4 C -0.040577 0.005162 -0.025786 0.006121 -0.024581 0.000110 5 H -0.000145 -0.002393 0.000201 0.000008 0.004510 -0.000159 6 H -0.000134 -0.001200 0.002526 -0.000040 -0.009894 0.000255 7 H -0.002393 -0.000145 0.004510 -0.000159 0.000201 0.000008 8 H -0.001200 -0.000134 -0.009895 0.000255 0.002526 -0.000040 9 C 0.006776 -0.035311 -0.017402 0.001584 -0.033693 0.002431 10 H -0.000131 -0.005881 0.000008 0.000010 0.002220 0.000333 11 C -0.035311 0.006776 -0.033693 0.002431 -0.017402 0.001584 12 H -0.005881 -0.000131 0.002220 0.000333 0.000008 0.000010 13 H 0.610101 0.000000 -0.036973 -0.004994 0.005517 -0.000168 14 H 0.000000 0.610101 0.005517 -0.000168 -0.036973 -0.004994 15 C -0.036973 0.005517 4.895961 0.375348 0.330847 -0.036498 16 H -0.004994 -0.000168 0.375348 0.615011 -0.036498 -0.006017 17 C 0.005517 -0.036973 0.330847 -0.036498 4.895961 0.375348 18 H -0.000168 -0.004994 -0.036498 -0.006017 0.375348 0.615011 19 O 0.000839 -0.000074 0.227048 -0.042461 -0.032037 0.002697 20 O -0.000074 0.000839 -0.032037 0.002697 0.227048 -0.042461 21 C -0.000360 -0.000360 -0.057770 0.005694 -0.057770 0.005694 22 H -0.000002 -0.000002 0.002830 0.000248 0.002830 0.000248 23 H 0.000073 0.000073 0.002013 -0.000608 0.002013 -0.000608 19 20 21 22 23 1 C 0.000883 -0.001634 0.000602 0.000148 -0.001133 2 C -0.001098 -0.045176 0.001076 -0.000426 0.002675 3 C -0.045176 -0.001098 0.001076 -0.000426 0.002675 4 C -0.001634 0.000883 0.000602 0.000148 -0.001133 5 H -0.000019 0.000158 0.000015 -0.000002 0.000022 6 H -0.000389 0.009463 -0.000480 0.000119 0.000190 7 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 8 H 0.009463 -0.000389 -0.000480 0.000119 0.000190 9 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 10 H 0.000003 -0.000051 0.000001 0.000000 0.000000 11 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 12 H -0.000051 0.000003 0.000001 0.000000 0.000000 13 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 14 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 15 C 0.227048 -0.032037 -0.057770 0.002830 0.002013 16 H -0.042461 0.002697 0.005694 0.000248 -0.000608 17 C -0.032037 0.227048 -0.057770 0.002830 0.002013 18 H 0.002697 -0.042461 0.005694 0.000248 -0.000608 19 O 8.257476 -0.048507 0.264207 -0.033601 -0.053404 20 O -0.048507 8.257476 0.264208 -0.033601 -0.053404 21 C 0.264207 0.264208 4.641957 0.373222 0.352790 22 H -0.033601 -0.033601 0.373222 0.617892 -0.073482 23 H -0.053404 -0.053404 0.352790 -0.073482 0.701777 Mulliken charges: 1 1 C -0.280859 2 C -0.148797 3 C -0.148797 4 C -0.280859 5 H 0.141595 6 H 0.150712 7 H 0.141595 8 H 0.150712 9 C -0.118215 10 H 0.130735 11 C -0.118215 12 H 0.130735 13 H 0.129801 14 H 0.129801 15 C 0.126689 16 H 0.141225 17 C 0.126690 18 H 0.141225 19 O -0.507641 20 O -0.507641 21 C 0.206316 22 H 0.143710 23 H 0.119483 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011448 2 C -0.018996 3 C -0.018996 4 C 0.011448 9 C 0.012520 11 C 0.012520 15 C 0.267914 17 C 0.267915 19 O -0.507641 20 O -0.507641 21 C 0.469509 Electronic spatial extent (au): = 1323.8380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0000 Z= 0.1069 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4597 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2497 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4212 YY= -1.7995 ZZ= 1.3783 XY= 0.0000 XZ= -2.2497 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0231 YYY= 0.0000 ZZZ= -2.8510 XYY= 8.7966 XXY= 0.0000 XXZ= 1.5947 XZZ= -5.9707 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7010 YYYY= -446.1380 ZZZZ= -383.2115 XXXY= 0.0001 XXXZ= -18.3460 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7472 ZZZY= 0.0000 XXYY= -234.1635 XXZZ= -209.6013 YYZZ= -135.7999 XXYZ= 0.0000 YYXZ= -4.0966 ZZXY= 0.0000 N-N= 6.768648542821D+02 E-N=-2.518921930459D+03 KE= 4.960157344863D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d)|C9H12O2|FP1615|22- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.7019977063,0.1809489245,0.011 6459271|C,-0.6043640147,0.699394863,-1.4501318938|C,-0.6043561815,-1.8 920315967,-1.4501985528|C,-0.7019928717,-1.3736612578,0.0116060841|H,0 .1441517597,0.5720250148,0.5852950367|H,-1.6116362317,0.5804690646,0.4 717318846|H,0.1441591535,-1.7647614305,0.5852349495|H,-1.6116290732,-1 .7732105903,0.4716711104|C,0.6175952284,0.0734628627,-2.0898626031|H,1 .4233290885,0.6794675619,-2.4958952721|C,0.6175991325,-1.2660593915,-2 .0898972191|H,1.4233366923,-1.8720383301,-2.4959610007|H,-0.5801747015 ,-2.9856034812,-1.4727680485|H,-0.5801891817,1.7929680591,-1.472645548 5|C,-1.8291648067,-1.3736146972,-2.2484162656|H,-1.8020257308,-1.78181 36787,-3.2634437648|C,-1.8291685585,0.1810116071,-2.2483777524|H,-1.80 20282048,0.5892613594,-3.2633847435|O,-3.0871107983,-1.7412501687,-1.6 810628851|O,-3.0871186073,0.5486124087,-1.6810112349|C,-3.6925166552,- 0.5963333485,-1.1176849611|H,-4.7607415268,-0.5963308195,-1.3672246312 |H,-3.5731654041,-0.5963583849,-0.0214156152||Version=EM64W-G09RevD.01 |State=1-A|HF=-500.58488|RMSD=8.138e-009|RMSF=5.775e-005|Dipole=0.5490 331,0.0000013,0.0427238|Quadrupole=0.3171118,-1.3378885,1.0207766,0.00 00458,-1.6734584,-0.0000536|PG=C01 [X(C9H12O2)]||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 8 minutes 45.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:30:25 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_exo_optimisationB3L.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7019977063,0.1809489245,0.0116459271 C,0,-0.6043640147,0.699394863,-1.4501318938 C,0,-0.6043561815,-1.8920315967,-1.4501985528 C,0,-0.7019928717,-1.3736612578,0.0116060841 H,0,0.1441517597,0.5720250148,0.5852950367 H,0,-1.6116362317,0.5804690646,0.4717318846 H,0,0.1441591535,-1.7647614305,0.5852349495 H,0,-1.6116290732,-1.7732105903,0.4716711104 C,0,0.6175952284,0.0734628627,-2.0898626031 H,0,1.4233290885,0.6794675619,-2.4958952721 C,0,0.6175991325,-1.2660593915,-2.0898972191 H,0,1.4233366923,-1.8720383301,-2.4959610007 H,0,-0.5801747015,-2.9856034812,-1.4727680485 H,0,-0.5801891817,1.7929680591,-1.4726455485 C,0,-1.8291648067,-1.3736146972,-2.2484162656 H,0,-1.8020257308,-1.7818136787,-3.2634437648 C,0,-1.8291685585,0.1810116071,-2.2483777524 H,0,-1.8020282048,0.5892613594,-3.2633847435 O,0,-3.0871107983,-1.7412501687,-1.6810628851 O,0,-3.0871186073,0.5486124087,-1.6810112349 C,0,-3.6925166552,-0.5963333485,-1.1176849611 H,0,-4.7607415268,-0.5963308195,-1.3672246312 H,0,-3.5731654041,-0.5963583849,-0.0214156152 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5546 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5147 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5511 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5147 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3395 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5546 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4281 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4281 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.097 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.4864 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.9788 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.0097 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.9353 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 111.4024 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.9577 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 108.0651 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.7443 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 108.842 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 112.7394 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 106.3535 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 109.9316 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 108.0651 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.7443 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 108.842 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 112.7394 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 106.3535 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 109.9316 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.4864 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.9353 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 111.4024 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 108.9788 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.0097 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.9577 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 121.6976 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 114.4097 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 123.8866 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 114.4097 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 121.6976 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 123.8866 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.4538 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.5241 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 113.8947 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9021 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.1155 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.9169 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.5241 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.4537 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 113.8948 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9022 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.9169 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 107.1154 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 109.1089 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 109.1089 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3198 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.0671 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.4958 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.067 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.4958 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.362 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -54.7941 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -178.7331 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 60.3083 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 66.7064 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -57.2325 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -178.1912 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -176.889 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 59.172 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -61.7866 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.3137 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.6505 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.3137 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 119.0358 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.6505 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -119.0358 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -121.3665 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 57.768 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) 1.3628 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) -179.5028 calculate D2E/DX2 analytically ! ! D23 D(17,2,9,10) 121.9065 calculate D2E/DX2 analytically ! ! D24 D(17,2,9,11) -58.959 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -60.3317 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,18) 176.6445 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,20) 56.7861 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,15) 55.8745 calculate D2E/DX2 analytically ! ! D29 D(9,2,17,18) -67.1493 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,20) 172.9923 calculate D2E/DX2 analytically ! ! D31 D(14,2,17,15) 178.2124 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,18) 55.1885 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,20) -64.6699 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 54.7941 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -66.7064 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 176.889 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 178.7331 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 57.2326 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -59.172 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -60.3083 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 178.1912 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 61.7866 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -57.768 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 121.3664 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) 179.5028 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) -1.3628 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,9) 58.959 calculate D2E/DX2 analytically ! ! D48 D(15,3,11,12) -121.9066 calculate D2E/DX2 analytically ! ! D49 D(4,3,15,16) -176.6443 calculate D2E/DX2 analytically ! ! D50 D(4,3,15,17) 60.3319 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,19) -56.7859 calculate D2E/DX2 analytically ! ! D52 D(11,3,15,16) 67.1495 calculate D2E/DX2 analytically ! ! D53 D(11,3,15,17) -55.8744 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,19) -172.9921 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,16) -55.1884 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,17) -178.2122 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,19) 64.67 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) -179.1129 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) 179.1129 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0001 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 121.5614 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -122.6307 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -121.5616 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0002 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 115.8077 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 122.6304 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -115.8082 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0002 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 108.3185 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -130.5121 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -11.4372 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -108.3181 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 11.4376 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 130.5124 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 19.102 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 137.6915 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -102.0644 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -19.1021 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -137.6917 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 102.0642 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 -0.701998 0.180949 0.011646 2 6 0 -0.604364 0.699395 -1.450132 3 6 0 -0.604356 -1.892032 -1.450199 4 6 0 -0.701993 -1.373661 0.011606 5 1 0 0.144152 0.572025 0.585295 6 1 0 -1.611636 0.580469 0.471732 7 1 0 0.144159 -1.764761 0.585235 8 1 0 -1.611629 -1.773211 0.471671 9 6 0 0.617595 0.073463 -2.089863 10 1 0 1.423329 0.679468 -2.495895 11 6 0 0.617599 -1.266059 -2.089897 12 1 0 1.423337 -1.872038 -2.495961 13 1 0 -0.580175 -2.985603 -1.472768 14 1 0 -0.580189 1.792968 -1.472646 15 6 0 -1.829165 -1.373615 -2.248416 16 1 0 -1.802026 -1.781814 -3.263444 17 6 0 -1.829169 0.181012 -2.248378 18 1 0 -1.802028 0.589261 -3.263385 19 8 0 -3.087111 -1.741250 -1.681063 20 8 0 -3.087119 0.548612 -1.681011 21 6 0 -3.692517 -0.596333 -1.117685 22 1 0 -4.760742 -0.596331 -1.367225 23 1 0 -3.573165 -0.596358 -0.021416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554063 0.000000 3 C 2.538458 2.591426 0.000000 4 C 1.554610 2.538458 1.554064 0.000000 5 H 1.094524 2.172432 3.282541 2.197902 0.000000 6 H 1.094869 2.173086 3.289634 2.204040 1.759477 7 H 2.197902 3.282540 2.172432 1.094524 2.336786 8 H 2.204040 3.289633 2.173085 1.094869 2.931861 9 C 2.483791 1.514672 2.401146 2.872569 2.762097 10 H 3.324650 2.281569 3.437673 3.875551 3.337899 11 C 2.872569 2.401146 1.514672 2.483791 3.280146 12 H 3.875551 3.437673 2.281569 3.324650 4.135686 13 H 3.499340 3.685147 1.094072 2.194667 4.173367 14 H 2.194667 1.094072 3.685147 3.499340 2.500098 15 C 2.965646 2.536684 1.551149 2.525513 3.963510 16 H 3.973501 3.298316 2.175872 3.478881 4.913344 17 C 2.525514 1.551149 2.536684 2.965647 3.475138 18 H 3.478881 2.175871 3.298314 3.973501 4.312801 19 O 3.499840 3.489142 2.498020 2.947717 4.574787 20 O 2.947722 2.498021 3.489144 3.499845 3.946872 21 C 3.289796 3.365430 3.365432 3.289798 4.357204 22 H 4.356472 4.354452 4.354453 4.356473 5.406974 23 H 2.974711 3.540337 3.540342 2.974714 3.943560 6 7 8 9 10 6 H 0.000000 7 H 2.931861 0.000000 8 H 2.353680 1.759477 0.000000 9 C 3.433409 3.280146 3.865372 0.000000 10 H 4.245895 4.135685 4.902352 1.086881 0.000000 11 C 3.865372 2.762097 3.433408 1.339522 2.144554 12 H 4.902352 3.337899 4.245895 2.144554 2.551506 13 H 4.190688 2.500098 2.512894 3.342655 4.300414 14 H 2.512895 4.173367 4.190688 2.184569 2.510181 15 C 3.356333 3.475138 2.757875 2.847070 3.854233 16 H 4.423592 4.312801 3.739974 3.267095 4.129158 17 C 2.757877 3.963511 3.356333 2.454251 3.299767 18 H 3.739976 4.913343 4.423592 2.738207 3.316641 19 O 3.493126 3.946868 2.610044 4.145497 5.183425 20 O 2.610051 4.574792 3.493132 3.757370 4.585335 21 C 2.870744 4.357206 2.870747 4.468872 5.449680 22 H 3.831903 5.406975 3.831905 5.467846 6.414381 23 H 2.340024 3.943563 2.340030 4.721187 5.719767 11 12 13 14 15 11 C 0.000000 12 H 1.086881 0.000000 13 H 2.184569 2.510181 0.000000 14 H 3.342655 4.300414 4.778572 0.000000 15 C 2.454251 3.299768 2.181769 3.491276 0.000000 16 H 2.738211 3.316645 2.479627 4.180778 1.094369 17 C 2.847069 3.854232 3.491276 2.181768 1.554626 18 H 3.267091 4.129154 4.180777 2.479626 2.209928 19 O 3.757370 4.585335 2.806516 4.338063 1.428101 20 O 4.145498 5.183426 4.338066 2.806516 2.366295 21 C 4.468873 5.449681 3.939717 3.939713 2.314044 22 H 5.467846 6.414382 4.816316 4.816314 3.158292 23 H 4.721189 5.719770 4.095474 4.095468 2.933462 16 17 18 19 20 16 H 0.000000 17 C 2.209927 0.000000 18 H 2.371075 1.094369 0.000000 19 O 2.038877 2.366296 3.096201 0.000000 20 O 3.096198 1.428101 2.038876 2.289863 0.000000 21 C 3.095739 2.314044 3.095740 1.412355 1.412354 22 H 3.708776 3.158293 3.708778 2.051920 2.051919 23 H 3.879818 2.933460 3.879818 2.073995 2.073995 21 22 23 21 C 0.000000 22 H 1.096984 0.000000 23 H 1.102747 1.794865 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 0.701534 0.777300 1.433525 2 6 0 0.797443 1.295714 -0.028379 3 6 0 0.797445 -1.295713 -0.028388 4 6 0 0.701536 -0.777310 1.433519 5 1 0 1.548361 1.168388 2.006166 6 1 0 -0.207560 1.176833 1.894675 7 1 0 1.548363 -1.168399 2.006158 8 1 0 -0.207558 -1.176847 1.894667 9 6 0 2.018645 0.669765 -0.669538 10 1 0 2.823900 1.275759 -1.076535 11 6 0 2.018646 -0.669758 -0.669543 12 1 0 2.823902 -1.275747 -1.076544 13 1 0 0.821598 -2.389285 -0.050962 14 1 0 0.821593 2.389286 -0.050946 15 6 0 -0.428304 -0.777311 -0.825171 16 1 0 -0.402364 -1.185533 -1.840220 17 6 0 -0.428304 0.777315 -0.825167 18 1 0 -0.402361 1.185542 -1.840214 19 8 0 -1.685580 -1.144931 -0.256324 20 8 0 -1.685583 1.144931 -0.256324 21 6 0 -2.290318 -0.000001 0.307742 22 1 0 -3.358837 -0.000001 0.059464 23 1 0 -2.169672 -0.000002 1.403870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115131 1.1809837 1.0821703 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8648542821 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_exo_optimisationB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879978 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-13 5.46D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41234 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82175 2.82568 2.86896 2.89867 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15596 4.01867 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086298 0.345633 -0.039856 0.357692 0.368588 0.362107 2 C 0.345633 5.070548 0.009582 -0.039856 -0.030500 -0.033509 3 C -0.039856 0.009582 5.070548 0.345633 0.001613 0.001503 4 C 0.357692 -0.039856 0.345633 5.086298 -0.030335 -0.032808 5 H 0.368588 -0.030500 0.001613 -0.030335 0.591211 -0.035696 6 H 0.362107 -0.033509 0.001503 -0.032808 -0.035696 0.587262 7 H -0.030335 0.001613 -0.030500 0.368588 -0.010652 0.004162 8 H -0.032808 0.001503 -0.033509 0.362107 0.004162 -0.009996 9 C -0.025714 0.345816 -0.051475 -0.033367 -0.004798 0.005132 10 H 0.003483 -0.041981 0.005506 -0.000176 0.000493 -0.000181 11 C -0.033367 -0.051475 0.345817 -0.025714 0.002125 0.000880 12 H -0.000176 0.005506 -0.041981 0.003483 -0.000003 0.000019 13 H 0.005162 -0.000011 0.370090 -0.040577 -0.000145 -0.000134 14 H -0.040577 0.370090 -0.000011 0.005162 -0.002393 -0.001200 15 C -0.024581 -0.048201 0.347116 -0.025786 0.000201 0.002526 16 H 0.000110 0.003266 -0.063394 0.006121 0.000008 -0.000040 17 C -0.025786 0.347116 -0.048201 -0.024581 0.004510 -0.009894 18 H 0.006121 -0.063394 0.003266 0.000110 -0.000159 0.000255 19 O 0.000883 -0.001098 -0.045176 -0.001634 -0.000019 -0.000389 20 O -0.001634 -0.045176 -0.001098 0.000883 0.000158 0.009463 21 C 0.000602 0.001076 0.001076 0.000602 0.000015 -0.000480 22 H 0.000148 -0.000426 -0.000426 0.000148 -0.000002 0.000119 23 H -0.001133 0.002675 0.002675 -0.001133 0.000022 0.000190 7 8 9 10 11 12 1 C -0.030335 -0.032808 -0.025714 0.003483 -0.033367 -0.000176 2 C 0.001613 0.001503 0.345816 -0.041981 -0.051475 0.005506 3 C -0.030500 -0.033509 -0.051475 0.005506 0.345817 -0.041981 4 C 0.368588 0.362107 -0.033367 -0.000176 -0.025714 0.003483 5 H -0.010652 0.004162 -0.004798 0.000493 0.002125 -0.000003 6 H 0.004162 -0.009996 0.005132 -0.000181 0.000880 0.000019 7 H 0.591211 -0.035696 0.002125 -0.000003 -0.004798 0.000493 8 H -0.035696 0.587261 0.000880 0.000019 0.005132 -0.000181 9 C 0.002125 0.000880 4.978396 0.366283 0.654522 -0.047069 10 H -0.000003 0.000019 0.366283 0.592960 -0.047069 -0.006582 11 C -0.004798 0.005132 0.654522 -0.047069 4.978396 0.366283 12 H 0.000493 -0.000181 -0.047069 -0.006582 0.366283 0.592960 13 H -0.002393 -0.001200 0.006776 -0.000131 -0.035311 -0.005881 14 H -0.000145 -0.000134 -0.035311 -0.005881 0.006776 -0.000131 15 C 0.004510 -0.009895 -0.017402 0.000008 -0.033693 0.002220 16 H -0.000159 0.000255 0.001584 0.000010 0.002431 0.000333 17 C 0.000201 0.002526 -0.033693 0.002220 -0.017402 0.000008 18 H 0.000008 -0.000040 0.002431 0.000333 0.001584 0.000010 19 O 0.000158 0.009463 0.000846 0.000003 0.002474 -0.000051 20 O -0.000019 -0.000389 0.002474 -0.000051 0.000846 0.000003 21 C 0.000015 -0.000480 -0.000127 0.000001 -0.000127 0.000001 22 H -0.000002 0.000119 0.000015 0.000000 0.000015 0.000000 23 H 0.000022 0.000190 -0.000110 0.000000 -0.000110 0.000000 13 14 15 16 17 18 1 C 0.005162 -0.040577 -0.024581 0.000110 -0.025786 0.006121 2 C -0.000011 0.370090 -0.048201 0.003266 0.347116 -0.063394 3 C 0.370090 -0.000011 0.347116 -0.063394 -0.048201 0.003266 4 C -0.040577 0.005162 -0.025786 0.006121 -0.024581 0.000110 5 H -0.000145 -0.002393 0.000201 0.000008 0.004510 -0.000159 6 H -0.000134 -0.001200 0.002526 -0.000040 -0.009894 0.000255 7 H -0.002393 -0.000145 0.004510 -0.000159 0.000201 0.000008 8 H -0.001200 -0.000134 -0.009895 0.000255 0.002526 -0.000040 9 C 0.006776 -0.035311 -0.017402 0.001584 -0.033693 0.002431 10 H -0.000131 -0.005881 0.000008 0.000010 0.002220 0.000333 11 C -0.035311 0.006776 -0.033693 0.002431 -0.017402 0.001584 12 H -0.005881 -0.000131 0.002220 0.000333 0.000008 0.000010 13 H 0.610101 0.000000 -0.036973 -0.004994 0.005517 -0.000168 14 H 0.000000 0.610101 0.005517 -0.000168 -0.036973 -0.004994 15 C -0.036973 0.005517 4.895961 0.375348 0.330847 -0.036498 16 H -0.004994 -0.000168 0.375348 0.615011 -0.036498 -0.006017 17 C 0.005517 -0.036973 0.330847 -0.036498 4.895961 0.375348 18 H -0.000168 -0.004994 -0.036498 -0.006017 0.375348 0.615011 19 O 0.000839 -0.000074 0.227048 -0.042461 -0.032037 0.002697 20 O -0.000074 0.000839 -0.032037 0.002697 0.227048 -0.042461 21 C -0.000360 -0.000360 -0.057770 0.005694 -0.057770 0.005694 22 H -0.000002 -0.000002 0.002830 0.000248 0.002830 0.000248 23 H 0.000073 0.000073 0.002013 -0.000608 0.002013 -0.000608 19 20 21 22 23 1 C 0.000883 -0.001634 0.000602 0.000148 -0.001133 2 C -0.001098 -0.045176 0.001076 -0.000426 0.002675 3 C -0.045176 -0.001098 0.001076 -0.000426 0.002675 4 C -0.001634 0.000883 0.000602 0.000148 -0.001133 5 H -0.000019 0.000158 0.000015 -0.000002 0.000022 6 H -0.000389 0.009463 -0.000480 0.000119 0.000190 7 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 8 H 0.009463 -0.000389 -0.000480 0.000119 0.000190 9 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 10 H 0.000003 -0.000051 0.000001 0.000000 0.000000 11 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 12 H -0.000051 0.000003 0.000001 0.000000 0.000000 13 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 14 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 15 C 0.227048 -0.032037 -0.057770 0.002830 0.002013 16 H -0.042461 0.002697 0.005694 0.000248 -0.000608 17 C -0.032037 0.227048 -0.057770 0.002830 0.002013 18 H 0.002697 -0.042461 0.005694 0.000248 -0.000608 19 O 8.257477 -0.048507 0.264207 -0.033601 -0.053404 20 O -0.048507 8.257476 0.264208 -0.033601 -0.053404 21 C 0.264207 0.264208 4.641956 0.373222 0.352790 22 H -0.033601 -0.033601 0.373222 0.617892 -0.073482 23 H -0.053404 -0.053404 0.352790 -0.073482 0.701777 Mulliken charges: 1 1 C -0.280859 2 C -0.148797 3 C -0.148797 4 C -0.280859 5 H 0.141595 6 H 0.150712 7 H 0.141595 8 H 0.150712 9 C -0.118214 10 H 0.130735 11 C -0.118214 12 H 0.130735 13 H 0.129801 14 H 0.129801 15 C 0.126690 16 H 0.141225 17 C 0.126690 18 H 0.141225 19 O -0.507641 20 O -0.507641 21 C 0.206317 22 H 0.143709 23 H 0.119482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011448 2 C -0.018996 3 C -0.018996 4 C 0.011448 9 C 0.012520 11 C 0.012520 15 C 0.267915 17 C 0.267915 19 O -0.507641 20 O -0.507641 21 C 0.469509 APT charges: 1 1 C 0.072401 2 C 0.045597 3 C 0.045598 4 C 0.072401 5 H -0.039032 6 H -0.023015 7 H -0.039032 8 H -0.023015 9 C -0.029107 10 H 0.006839 11 C -0.029106 12 H 0.006839 13 H -0.046242 14 H -0.046242 15 C 0.439906 16 H -0.066552 17 C 0.439906 18 H -0.066552 19 O -0.690648 20 O -0.690648 21 C 0.841411 22 H -0.075988 23 H -0.105721 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010354 2 C -0.000645 3 C -0.000644 4 C 0.010355 9 C -0.022268 11 C -0.022268 15 C 0.373354 17 C 0.373355 19 O -0.690648 20 O -0.690648 21 C 0.659703 Electronic spatial extent (au): = 1323.8380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0000 Z= 0.1069 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4597 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2497 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4212 YY= -1.7995 ZZ= 1.3783 XY= 0.0000 XZ= -2.2497 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0231 YYY= 0.0000 ZZZ= -2.8510 XYY= 8.7966 XXY= 0.0000 XXZ= 1.5947 XZZ= -5.9707 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7011 YYYY= -446.1380 ZZZZ= -383.2115 XXXY= 0.0001 XXXZ= -18.3460 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7472 ZZZY= 0.0000 XXYY= -234.1635 XXZZ= -209.6013 YYZZ= -135.7999 XXYZ= 0.0000 YYXZ= -4.0966 ZZXY= 0.0000 N-N= 6.768648542821D+02 E-N=-2.518921930049D+03 KE= 4.960157340601D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.747 0.000 114.202 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 --- -9.1019 -1.7078 -0.0010 -0.0009 0.0004 6.7569 Low frequencies --- 109.2909 159.5612 236.6387 Diagonal vibrational polarizability: 12.0976044 3.4685229 9.7969766 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 -- 109.2890 159.5592 236.6380 Red. masses -- 5.2672 2.3093 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8247 4.4604 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 5 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 6 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 7 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 8 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 9 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 10 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 11 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 12 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 13 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 14 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 15 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 16 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 17 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 18 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 19 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 20 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 23 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 4 5 6 A A A Frequencies -- 250.3964 349.9547 366.8584 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3645 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 2 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 5 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 6 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 7 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 8 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 9 6 -0.01 0.03 -0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 10 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 11 6 0.01 0.03 0.03 0.08 0.00 0.13 0.03 0.17 0.01 12 1 0.03 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 13 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 14 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 15 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 16 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 17 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 18 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 19 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 20 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 21 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 23 1 0.00 0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 397.2790 489.1126 584.4435 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9170 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 2 6 0.10 0.04 0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.02 4 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 5 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 6 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 7 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 8 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 9 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 10 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 11 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 12 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 13 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 14 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 15 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 16 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 17 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 18 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 19 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 20 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 22 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 23 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 621.1109 638.8545 717.0280 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3722 4.0469 37.2620 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 2 6 0.02 0.03 -0.13 0.03 0.30 -0.01 0.02 0.03 0.02 3 6 -0.02 0.03 0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 4 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 5 1 0.07 -0.09 -0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 6 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 7 1 -0.07 -0.09 0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 8 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 9 6 0.16 0.06 0.14 -0.14 0.01 0.07 0.04 0.00 0.12 10 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 11 6 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 12 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 13 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 14 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 15 6 0.05 0.05 0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 16 1 0.20 -0.07 0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 17 6 -0.05 0.05 -0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 18 1 -0.20 -0.07 -0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 19 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 20 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 22 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 23 1 0.00 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 13 14 15 A A A Frequencies -- 744.0021 793.4587 797.3711 Red. masses -- 9.8959 5.1448 3.9113 Frc consts -- 3.2274 1.9084 1.4652 IR Inten -- 0.2186 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 2 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 3 6 -0.04 0.04 -0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 4 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 5 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 6 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 7 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 8 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 9 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 10 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 11 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 12 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 13 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 14 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 0.20 0.20 -0.04 15 6 0.12 0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 16 1 0.03 0.05 0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 17 6 0.12 -0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 18 1 0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 19 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 20 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 21 6 -0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 0.00 0.04 22 1 -0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 23 1 -0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 0.05 16 17 18 A A A Frequencies -- 832.7657 835.2470 870.3148 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4253 4.5306 7.1576 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 -0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 2 6 0.02 -0.05 0.02 0.00 0.11 -0.03 -0.04 0.02 -0.10 3 6 0.02 0.05 0.02 0.00 0.11 0.03 -0.04 -0.02 -0.10 4 6 0.10 0.05 -0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 5 1 -0.23 0.28 0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 6 1 -0.19 -0.34 -0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.05 7 1 -0.23 -0.28 0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 8 1 -0.19 0.34 -0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.05 9 6 -0.06 -0.01 0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 10 1 -0.07 -0.01 0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 11 6 -0.06 0.01 0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 12 1 -0.07 0.01 0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 13 1 0.00 0.05 0.07 0.03 0.11 0.13 -0.19 -0.02 -0.38 14 1 0.00 -0.05 0.07 -0.03 0.11 -0.13 -0.19 0.02 -0.38 15 6 -0.02 0.00 -0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 16 1 0.01 -0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 17 6 -0.02 0.00 -0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 18 1 0.01 0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 19 8 0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 20 8 0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 22 1 0.00 0.00 0.01 0.00 -0.10 0.00 0.02 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 19 20 21 A A A Frequencies -- 952.4201 962.5330 964.1261 Red. masses -- 2.2592 2.4479 1.3996 Frc consts -- 1.2074 1.3362 0.7665 IR Inten -- 14.9586 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.02 -0.01 0.08 0.01 0.04 -0.01 0.02 2 6 0.08 -0.04 0.02 0.13 -0.11 -0.05 0.03 0.01 -0.01 3 6 -0.08 -0.04 -0.02 0.13 0.11 -0.05 -0.03 0.01 0.01 4 6 -0.05 0.01 -0.02 -0.01 -0.08 0.01 -0.04 -0.01 -0.02 5 1 -0.04 0.00 0.17 0.09 -0.07 -0.04 -0.05 -0.02 0.15 6 1 -0.03 0.06 -0.18 0.06 0.37 -0.10 -0.03 -0.01 -0.12 7 1 0.04 0.00 -0.17 0.09 0.07 -0.04 0.05 -0.02 -0.15 8 1 0.03 0.06 0.18 0.06 -0.37 -0.10 0.03 -0.01 0.12 9 6 -0.07 0.02 0.08 -0.14 -0.04 0.07 -0.09 0.00 -0.07 10 1 -0.35 0.22 -0.19 -0.14 -0.05 0.10 0.20 0.08 0.62 11 6 0.07 0.02 -0.08 -0.14 0.04 0.07 0.09 0.00 0.07 12 1 0.35 0.22 0.19 -0.14 0.05 0.10 -0.20 0.08 -0.62 13 1 -0.25 -0.05 -0.02 0.41 0.12 -0.24 -0.10 0.00 0.05 14 1 0.25 -0.05 0.02 0.41 -0.12 -0.24 0.10 0.00 -0.05 15 6 -0.01 0.00 0.12 0.02 0.01 -0.01 0.02 -0.01 0.02 16 1 -0.07 -0.18 0.19 0.02 -0.02 0.01 0.04 -0.05 0.03 17 6 0.01 0.00 -0.12 0.02 -0.01 -0.01 -0.02 -0.01 -0.02 18 1 0.07 -0.18 -0.19 0.02 0.02 0.01 -0.04 -0.05 -0.03 19 8 -0.01 0.07 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 20 8 0.01 0.07 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 21 6 0.00 -0.15 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 -0.26 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 23 1 0.00 -0.07 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 987.5907 999.4880 1025.1723 Red. masses -- 2.7319 4.8962 4.5444 Frc consts -- 1.5699 2.8818 2.8140 IR Inten -- 37.0445 16.5808 10.8217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 2 6 -0.05 -0.08 0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 0.05 -0.08 -0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 5 1 0.08 0.07 -0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 6 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 7 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 8 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 9 6 0.06 0.02 -0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 10 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 11 6 -0.06 0.02 0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 12 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 13 1 0.20 -0.08 -0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 14 1 -0.20 -0.08 0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 15 6 -0.09 0.05 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 16 1 -0.27 0.01 0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 17 6 0.09 0.05 -0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 18 1 0.27 0.01 -0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 19 8 -0.03 0.08 0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 20 8 0.03 0.08 -0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 21 6 0.00 -0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 23 1 0.00 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 1029.8100 1052.1480 1066.6726 Red. masses -- 2.4747 2.1470 3.1893 Frc consts -- 1.5463 1.4003 2.1380 IR Inten -- 8.0642 1.0819 11.8224 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.18 -0.06 -0.02 -0.02 0.07 0.12 0.00 0.01 2 6 -0.08 -0.05 0.07 0.01 -0.05 -0.16 -0.10 0.00 -0.02 3 6 -0.08 0.05 0.07 -0.01 -0.05 0.16 0.10 0.00 0.02 4 6 0.01 -0.18 -0.06 0.02 -0.02 -0.07 -0.12 0.00 -0.01 5 1 -0.01 0.36 -0.14 0.01 -0.12 0.09 -0.12 0.06 0.33 6 1 -0.03 0.15 -0.10 -0.02 -0.11 0.14 -0.07 -0.08 -0.30 7 1 -0.01 -0.36 -0.14 -0.01 -0.12 -0.09 0.12 0.06 -0.33 8 1 -0.03 -0.15 -0.10 0.02 -0.11 -0.14 0.07 -0.08 0.30 9 6 0.04 0.01 -0.03 0.00 0.04 0.03 0.04 -0.02 0.02 10 1 -0.06 0.20 0.06 -0.10 0.18 0.05 0.09 -0.17 -0.10 11 6 0.04 -0.01 -0.03 0.00 0.04 -0.03 -0.04 -0.02 -0.02 12 1 -0.06 -0.20 0.06 0.10 0.18 -0.05 -0.09 -0.17 0.10 13 1 -0.04 0.04 0.00 -0.02 -0.06 0.54 0.35 0.01 0.01 14 1 -0.04 -0.04 0.00 0.02 -0.06 -0.54 -0.35 0.01 -0.01 15 6 0.05 -0.10 0.01 -0.07 0.05 -0.07 0.16 0.05 -0.07 16 1 0.12 -0.41 0.13 -0.09 0.17 -0.12 -0.02 0.05 -0.06 17 6 0.05 0.10 0.01 0.07 0.05 0.07 -0.16 0.05 0.07 18 1 0.12 0.41 0.13 0.09 0.17 0.12 0.02 0.05 0.06 19 8 -0.02 0.02 0.01 0.00 0.01 0.02 -0.11 0.05 0.07 20 8 -0.02 -0.02 0.01 0.00 0.01 -0.02 0.11 0.05 -0.07 21 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 22 1 0.02 0.00 -0.04 0.00 0.01 0.00 0.00 0.06 0.00 23 1 -0.04 0.00 0.01 0.00 -0.07 0.00 0.00 0.10 0.00 28 29 30 A A A Frequencies -- 1092.5914 1117.5019 1138.1750 Red. masses -- 2.8445 2.7902 2.1706 Frc consts -- 2.0007 2.0530 1.6567 IR Inten -- 24.3560 12.6040 130.2609 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 0.01 2 6 0.06 0.03 0.16 0.09 0.01 0.01 0.02 -0.01 -0.01 3 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 0.02 0.01 -0.01 4 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 0.02 0.01 5 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 0.02 -0.14 0.07 6 1 0.04 0.34 -0.21 0.07 0.09 0.27 0.01 0.06 -0.06 7 1 0.02 0.11 0.08 -0.10 -0.12 0.27 0.02 0.14 0.07 8 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 0.01 -0.06 -0.06 9 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 -0.02 -0.01 0.01 10 1 0.18 -0.17 0.05 -0.03 0.08 0.01 0.13 -0.27 -0.08 11 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 -0.02 0.01 0.01 12 1 0.18 0.17 0.05 0.03 0.08 -0.01 0.13 0.27 -0.08 13 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 -0.29 0.01 -0.15 14 1 -0.26 0.04 0.24 0.40 0.00 0.04 -0.29 -0.01 -0.15 15 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 0.08 0.04 -0.02 16 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 0.02 -0.27 0.11 17 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 0.08 -0.04 -0.02 18 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 0.02 0.27 0.11 19 8 0.04 -0.02 0.00 -0.07 0.04 0.05 -0.09 0.03 0.09 20 8 0.04 0.02 0.00 0.07 0.04 -0.05 -0.09 -0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 -0.19 22 1 -0.03 0.00 0.07 0.00 0.04 0.00 -0.04 0.00 0.24 23 1 0.10 0.00 -0.03 0.00 0.11 0.00 0.40 0.00 -0.21 31 32 33 A A A Frequencies -- 1155.0890 1169.3512 1191.2039 Red. masses -- 1.2975 1.0812 2.0012 Frc consts -- 1.0200 0.8711 1.6731 IR Inten -- 26.5316 8.3611 111.0265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.02 0.03 -0.01 -0.02 -0.02 -0.02 -0.01 -0.02 3 6 0.01 -0.02 0.03 -0.01 0.02 -0.02 -0.02 0.01 -0.02 4 6 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 5 1 0.00 0.05 -0.04 0.01 0.34 -0.25 -0.01 -0.04 0.04 6 1 -0.01 -0.11 0.08 -0.01 0.01 0.02 0.00 -0.04 0.04 7 1 0.00 -0.05 -0.04 0.01 -0.34 -0.25 -0.01 0.04 0.04 8 1 -0.01 0.11 0.08 -0.01 -0.01 0.02 0.00 0.04 0.04 9 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 10 1 -0.22 0.43 0.14 0.16 -0.30 -0.08 0.05 -0.10 -0.04 11 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 12 1 -0.22 -0.43 0.14 0.16 0.30 -0.08 0.05 0.10 -0.04 13 1 0.24 -0.02 0.02 0.15 0.02 0.32 0.00 0.01 -0.09 14 1 0.24 0.02 0.02 0.15 -0.02 0.32 0.00 -0.01 -0.09 15 6 0.02 0.04 -0.03 0.02 -0.01 0.00 -0.05 -0.05 0.03 16 1 -0.04 0.23 -0.11 -0.07 0.23 -0.10 0.07 -0.18 0.08 17 6 0.02 -0.04 -0.03 0.02 0.01 0.00 -0.05 0.05 0.03 18 1 -0.04 -0.23 -0.11 -0.07 -0.23 -0.10 0.07 0.18 0.08 19 8 -0.02 0.01 0.04 -0.01 0.01 0.01 0.11 0.00 -0.02 20 8 -0.02 -0.01 0.04 -0.01 -0.01 0.01 0.11 0.00 -0.02 21 6 -0.02 0.00 -0.09 -0.01 0.00 -0.03 -0.21 0.00 -0.04 22 1 -0.11 0.00 0.26 -0.04 0.00 0.09 -0.36 0.00 0.62 23 1 0.29 0.00 -0.12 0.09 0.00 -0.04 0.49 0.00 -0.13 34 35 36 A A A Frequencies -- 1208.3867 1219.2464 1268.6865 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3842 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 2 6 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 3 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 0.01 4 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 5 1 0.01 -0.02 0.05 0.01 0.01 -0.01 -0.04 0.39 -0.10 6 1 0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 7 1 0.01 0.02 0.05 -0.01 0.01 0.01 0.04 0.39 0.10 8 1 0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 9 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 10 1 -0.13 0.21 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 11 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 12 1 -0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 13 1 -0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 -0.01 -0.06 14 1 -0.20 0.03 0.31 0.00 0.00 0.04 0.34 -0.01 0.06 15 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 16 1 -0.06 0.05 -0.02 0.02 -0.07 0.03 -0.05 -0.15 0.03 17 6 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 18 1 -0.06 -0.05 -0.02 -0.02 -0.07 -0.03 0.05 -0.15 -0.03 19 8 0.00 0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 21 6 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 -0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.03 0.00 23 1 0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1289.1732 1303.4488 1326.1217 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0144 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 0.01 0.01 0.01 2 6 0.11 0.02 -0.02 0.02 0.00 0.11 0.08 0.01 -0.01 3 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 -0.08 0.01 0.01 4 6 -0.04 0.02 0.01 -0.01 0.02 0.09 -0.01 0.01 -0.01 5 1 0.03 0.30 -0.31 -0.03 -0.10 0.05 0.00 0.21 -0.11 6 1 0.00 -0.10 0.15 0.02 -0.27 0.17 -0.01 -0.23 0.15 7 1 0.03 -0.30 -0.31 0.03 -0.10 -0.05 0.00 0.21 0.11 8 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 0.01 -0.23 -0.15 9 6 -0.03 0.03 0.00 0.01 0.02 -0.01 -0.02 -0.03 0.00 10 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 -0.11 0.13 0.05 11 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 0.02 -0.03 0.00 12 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 0.11 0.13 -0.05 13 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 0.33 0.02 -0.14 14 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 -0.33 0.02 0.14 15 6 -0.02 0.06 0.02 0.05 -0.02 0.06 -0.01 -0.03 0.02 16 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 0.33 0.26 -0.09 17 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 0.01 -0.03 -0.02 18 1 -0.19 0.29 0.16 0.11 0.23 0.04 -0.33 0.26 0.09 19 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 20 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 40 41 42 A A A Frequencies -- 1338.2119 1348.1795 1372.8902 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 2 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 3 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 4 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 5 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 6 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.20 7 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 8 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.20 9 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 10 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 11 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 12 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 13 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 0.47 -0.04 0.00 14 1 0.34 0.00 0.04 0.14 0.00 0.35 0.47 0.04 0.00 15 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 16 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.19 17 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 18 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.19 19 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 20 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 23 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1379.6278 1394.4732 1397.2939 Red. masses -- 1.2491 1.4869 1.3181 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2752 0.2830 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 2 6 0.02 0.03 0.02 -0.07 0.01 0.06 0.01 0.00 -0.08 3 6 0.02 -0.03 0.02 0.07 0.01 -0.06 0.01 0.00 -0.08 4 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 5 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 -0.03 -0.11 0.15 6 1 0.01 0.13 -0.10 0.01 0.10 -0.10 0.01 -0.14 0.19 7 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 -0.03 0.11 0.15 8 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 0.01 0.14 0.19 9 6 0.00 0.01 0.00 0.07 -0.03 -0.04 -0.01 0.01 0.01 10 1 0.00 0.02 0.00 -0.10 0.26 0.05 -0.02 0.02 0.00 11 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 12 1 0.00 -0.02 0.00 0.10 0.26 -0.05 -0.02 -0.02 0.00 13 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 0.08 -0.01 0.43 14 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 0.08 0.01 0.43 15 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 -0.03 0.05 0.00 16 1 0.57 0.06 -0.04 0.51 -0.13 0.05 0.42 -0.14 0.09 17 6 -0.06 0.02 -0.01 0.06 0.02 0.02 -0.03 -0.05 0.00 18 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 0.42 0.14 0.09 19 8 -0.01 0.02 0.02 -0.02 0.01 0.03 -0.01 0.00 0.01 20 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.02 0.00 -0.03 0.00 -0.20 0.00 0.02 0.00 -0.04 23 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1410.5438 1458.0972 1523.1319 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2594 1.1217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 2 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 3 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 5 1 0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 6 1 0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 0.27 0.32 7 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 8 1 -0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 9 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 -0.20 0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 11 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 12 1 0.20 0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 13 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 14 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 15 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 16 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 0.01 0.00 0.00 17 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 18 1 0.35 0.20 0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 19 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1540.9174 1590.5936 1688.6067 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4806 4.9330 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 5 1 0.32 -0.24 -0.27 -0.05 0.03 0.04 -0.04 0.00 0.05 6 1 -0.29 -0.26 -0.31 0.05 0.05 0.04 0.04 0.01 0.06 7 1 0.32 0.24 -0.27 -0.05 -0.03 0.04 -0.04 0.00 0.05 8 1 -0.29 0.26 -0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 9 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 13 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 -0.13 14 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 16 1 0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 18 1 0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 -0.02 0.00 0.11 -0.13 0.00 0.67 0.00 0.00 0.00 23 1 -0.11 0.00 0.02 -0.70 0.00 0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3977 3066.3938 3068.2376 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8256 16.5054 90.0685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 -0.02 -0.01 -0.01 6 1 -0.01 0.00 0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.40 -0.17 0.26 -0.02 0.01 -0.01 8 1 -0.01 0.00 0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 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 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 14 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 0.04 0.10 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 18 1 0.00 0.01 -0.01 0.00 -0.03 0.07 0.00 -0.04 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 23 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 55 56 57 A A A Frequencies -- 3073.4869 3076.0757 3087.0889 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7478 33.6983 75.0433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 2 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 5 1 -0.06 -0.03 -0.04 0.38 0.16 0.24 0.09 0.04 0.06 6 1 0.06 -0.02 -0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 7 1 0.06 -0.03 0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 8 1 -0.06 -0.02 0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 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 -0.01 -0.01 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 -0.01 0.01 0.00 13 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 14 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 15 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 16 1 -0.01 0.26 0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 0.01 0.26 -0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3095.8751 3099.6194 3100.3869 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2329 0.1985 5.4701 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 5 1 0.05 0.02 0.03 0.37 0.17 0.26 -0.09 -0.04 -0.06 6 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 7 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 -0.09 0.04 -0.06 8 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 13 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 14 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 16 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 18 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 23 1 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 -- 3119.0334 3183.2192 3205.5098 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4643 8.3750 31.6063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 10 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 11 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 12 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 13 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 14 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 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 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.205811528.167791667.70533 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18098 1.08217 Zero-point vibrational energy 525833.6 (Joules/Mol) 125.67724 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.24 229.57 340.47 360.26 503.51 (Kelvin) 527.83 571.60 703.72 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.67 1513.80 1534.70 1571.99 1607.83 1637.58 1661.91 1682.43 1713.87 1738.60 1754.22 1825.35 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.33 2010.39 2029.46 2097.87 2191.44 2217.03 2288.51 2429.53 4291.00 4411.85 4414.50 4422.06 4425.78 4441.63 4454.27 4459.66 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.788 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848958D-77 -77.071114 -177.462798 Total V=0 0.112418D+16 15.050836 34.655831 Vib (Bot) 0.212750D-90 -90.672131 -208.780297 Vib (Bot) 1 0.187432D+01 0.272844 0.628246 Vib (Bot) 2 0.126720D+01 0.102844 0.236808 Vib (Bot) 3 0.829873D+00 -0.080988 -0.186483 Vib (Bot) 4 0.779305D+00 -0.108293 -0.249353 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640127 Vib (Bot) 6 0.497326D+00 -0.303359 -0.698509 Vib (Bot) 7 0.449535D+00 -0.347237 -0.799543 Vib (Bot) 8 0.339256D+00 -0.469473 -1.081001 Vib (Bot) 9 0.259569D+00 -0.585747 -1.348732 Vib (V=0) 0.281721D+02 1.449819 3.338332 Vib (V=0) 1 0.243986D+01 0.387366 0.891943 Vib (V=0) 2 0.186227D+01 0.270043 0.621798 Vib (V=0) 3 0.146886D+01 0.166980 0.384486 Vib (V=0) 4 0.142591D+01 0.154093 0.354813 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081066 0.186661 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043060 0.099149 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541300D+06 5.733438 13.201728 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002760 -0.000059598 0.000021893 2 6 0.000071493 -0.000033027 -0.000026964 3 6 0.000071487 0.000033067 -0.000026894 4 6 0.000002790 0.000059602 0.000021802 5 1 -0.000010238 0.000010821 0.000020257 6 1 0.000042938 0.000008719 -0.000009753 7 1 -0.000010244 -0.000010838 0.000020269 8 1 0.000042933 -0.000008727 -0.000009714 9 6 -0.000069607 0.000046090 0.000038221 10 1 -0.000000678 0.000008633 -0.000004477 11 6 -0.000069584 -0.000046072 0.000038208 12 1 -0.000000683 -0.000008635 -0.000004482 13 1 -0.000000219 0.000013139 0.000003828 14 1 -0.000000214 -0.000013142 0.000003845 15 6 -0.000053065 -0.000088869 -0.000018702 16 1 -0.000019510 0.000013358 0.000027719 17 6 -0.000053067 0.000088830 -0.000018785 18 1 -0.000019537 -0.000013405 0.000027689 19 8 0.000071881 -0.000089282 -0.000084816 20 8 0.000072013 0.000089483 -0.000084687 21 6 -0.000225050 -0.000000151 0.000207181 22 1 0.000093828 -0.000000032 -0.000026079 23 1 0.000059572 0.000000036 -0.000115558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225050 RMS 0.000057745 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109217 RMS 0.000024760 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 --- 0.00335 0.00346 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 72.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054758 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R2 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R3 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R4 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R5 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R8 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R9 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R10 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R13 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R14 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R15 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R16 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R17 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R18 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R19 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R20 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R21 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.07300 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R25 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 A1 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A2 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A3 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A4 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A5 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A6 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A7 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A8 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A9 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A10 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A11 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A12 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A13 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A14 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A15 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A16 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A17 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A18 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A21 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A22 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A23 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A24 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A25 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A26 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A27 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A28 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A29 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A30 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A31 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A32 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A33 1.98784 0.00001 0.00000 0.00042 0.00042 1.98825 A34 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A35 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A36 1.83115 0.00002 0.00000 -0.00001 -0.00001 1.83113 A37 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A38 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A39 1.98784 0.00001 0.00000 0.00041 0.00041 1.98825 A40 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A41 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A42 1.86952 -0.00002 0.00000 -0.00020 -0.00019 1.86932 A43 1.90431 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A44 1.90431 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A45 1.89054 0.00000 0.00000 -0.00026 -0.00027 1.89027 A46 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A47 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A48 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A49 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A50 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 D1 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D2 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D3 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D4 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D5 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D6 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D7 -3.08730 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D8 1.03275 0.00000 0.00000 -0.00018 -0.00018 1.03256 D9 -1.07838 -0.00001 0.00000 -0.00024 -0.00024 -1.07862 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D12 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D13 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D16 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D17 -2.07757 0.00001 0.00000 0.00016 0.00016 -2.07740 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D20 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D21 0.02378 0.00000 0.00000 -0.00031 -0.00031 0.02348 D22 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D23 2.12767 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D24 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D25 -1.05299 0.00001 0.00000 0.00009 0.00009 -1.05290 D26 3.08303 0.00001 0.00000 0.00025 0.00025 3.08327 D27 0.99110 0.00002 0.00000 0.00024 0.00024 0.99134 D28 0.97519 0.00000 0.00000 0.00015 0.00015 0.97534 D29 -1.17198 0.00001 0.00000 0.00030 0.00030 -1.17167 D30 3.01929 0.00002 0.00000 0.00030 0.00030 3.01958 D31 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D32 0.96322 0.00000 0.00000 0.00024 0.00024 0.96346 D33 -1.12870 0.00001 0.00000 0.00024 0.00024 -1.12847 D34 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D35 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D36 3.08730 0.00001 0.00000 0.00025 0.00025 3.08754 D37 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D38 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D39 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D40 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D41 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D42 1.07838 0.00001 0.00000 0.00024 0.00024 1.07862 D43 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D44 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D45 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D46 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D47 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D48 -2.12767 0.00002 0.00000 0.00043 0.00043 -2.12724 D49 -3.08302 -0.00001 0.00000 -0.00025 -0.00025 -3.08327 D50 1.05299 -0.00001 0.00000 -0.00009 -0.00009 1.05290 D51 -0.99110 -0.00002 0.00000 -0.00024 -0.00024 -0.99134 D52 1.17198 -0.00001 0.00000 -0.00031 -0.00031 1.17167 D53 -0.97519 0.00000 0.00000 -0.00015 -0.00015 -0.97534 D54 -3.01928 -0.00002 0.00000 -0.00030 -0.00030 -3.01958 D55 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D56 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D57 1.12871 -0.00001 0.00000 -0.00024 -0.00024 1.12847 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D60 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12165 0.00000 0.00000 -0.00015 -0.00015 2.12149 D64 -2.14031 -0.00001 0.00000 -0.00041 -0.00041 -2.14072 D65 -2.12165 0.00000 0.00000 0.00016 0.00016 -2.12149 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02123 -0.00001 0.00000 -0.00025 -0.00025 2.02097 D68 2.14030 0.00001 0.00000 0.00042 0.00042 2.14072 D69 -2.02123 0.00001 0.00000 0.00026 0.00026 -2.02097 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.89051 -0.00001 0.00000 -0.00134 -0.00134 1.88918 D72 -2.27787 0.00000 0.00000 -0.00125 -0.00125 -2.27912 D73 -0.19962 0.00000 0.00000 -0.00139 -0.00139 -0.20101 D74 -1.89051 0.00001 0.00000 0.00133 0.00133 -1.88918 D75 0.19962 0.00000 0.00000 0.00139 0.00139 0.20101 D76 2.27787 0.00000 0.00000 0.00124 0.00124 2.27912 D77 0.33339 0.00000 0.00000 0.00232 0.00232 0.33571 D78 2.40317 -0.00002 0.00000 0.00187 0.00187 2.40504 D79 -1.78136 0.00004 0.00000 0.00274 0.00274 -1.77862 D80 -0.33340 0.00000 0.00000 -0.00231 -0.00231 -0.33571 D81 -2.40317 0.00002 0.00000 -0.00187 -0.00187 -2.40504 D82 1.78136 -0.00004 0.00000 -0.00274 -0.00274 1.77862 Item Value Threshold Converged? 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,0.00000003,0.00002608,-0.00005957,-0.00000004,0.00011556|||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 10 minutes 35.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:41:01 2018.