Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8332. 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 23-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30031 0.72755 0. C -1.30052 3.4409 -0.0007 C -2.91332 1.38439 -1.24702 H -2.58604 0.6697 -1.97772 C -2.91316 2.78368 -1.24709 H -2.58593 3.49821 -1.97802 H -1.455 4.51426 -0.10309 H -1.45475 -0.34584 -0.1018 C -0.2097 2.85535 -0.86544 H -0.27172 3.24109 -1.8998 H 0.76371 3.22082 -0.47319 C -0.20994 1.31279 -0.86545 H -0.27288 0.92713 -1.8998 H 0.76367 0.94697 -0.47403 C -1.69043 1.38054 1.16143 H -2.15194 0.83527 1.97944 C -1.69058 2.78848 1.16109 H -2.15221 3.33409 1.97879 O -4.0401 0.91992 -0.53513 O -4.03999 3.24839 -0.53527 C -4.69469 2.08424 0.03696 H -4.52813 2.08429 1.12211 H -5.74032 2.08426 -0.29531 Add virtual bond connecting atoms C3 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C5 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.142 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5101 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.1415 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.3884 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3993 calculate D2E/DX2 analytically ! ! R11 R(3,19) 1.4114 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0733 calculate D2E/DX2 analytically ! ! R13 R(5,20) 1.4115 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.086 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4079 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.086 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.453 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 98.1062 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 95.2351 calculate D2E/DX2 analytically ! ! A3 A(3,1,15) 97.5386 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 115.5138 calculate D2E/DX2 analytically ! ! A5 A(8,1,15) 120.1222 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 120.0037 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 98.1012 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 95.2599 calculate D2E/DX2 analytically ! ! A9 A(5,2,17) 97.5416 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 115.5124 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 120.1246 calculate D2E/DX2 analytically ! ! A12 A(9,2,17) 119.9934 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 87.8525 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.8537 calculate D2E/DX2 analytically ! ! A15 A(1,3,19) 101.9247 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 131.7484 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 111.574 calculate D2E/DX2 analytically ! ! A18 A(5,3,19) 109.2196 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 107.8758 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 87.8481 calculate D2E/DX2 analytically ! ! A21 A(2,5,20) 101.924 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 131.7452 calculate D2E/DX2 analytically ! ! A23 A(3,5,20) 109.2155 calculate D2E/DX2 analytically ! ! A24 A(6,5,20) 111.571 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 111.094 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 107.6426 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 112.8076 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.3431 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.4168 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 109.2085 calculate D2E/DX2 analytically ! ! A31 A(1,12,9) 112.8084 calculate D2E/DX2 analytically ! ! A32 A(1,12,13) 111.0913 calculate D2E/DX2 analytically ! ! A33 A(1,12,14) 107.6474 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 110.4143 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 109.2108 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 105.3405 calculate D2E/DX2 analytically ! ! A37 A(1,15,16) 120.8886 calculate D2E/DX2 analytically ! ! A38 A(1,15,17) 118.0448 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 120.1469 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 118.0403 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 120.8903 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 120.1498 calculate D2E/DX2 analytically ! ! A43 A(3,19,21) 107.1291 calculate D2E/DX2 analytically ! ! A44 A(5,20,21) 107.1287 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4957 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7139 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.0656 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.7152 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.0671 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -47.2643 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 179.2666 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,19) 64.3376 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 69.4761 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -63.993 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,19) -178.9219 calculate D2E/DX2 analytically ! ! D7 D(15,1,3,4) -169.2819 calculate D2E/DX2 analytically ! ! D8 D(15,1,3,5) 57.2491 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,19) -57.6799 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 68.1334 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -56.4608 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -171.3114 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) 169.7072 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 45.113 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -69.7376 calculate D2E/DX2 analytically ! ! D16 D(15,1,12,9) -33.6983 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,13) -158.2924 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,14) 86.8569 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) 103.9507 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) -65.0884 calculate D2E/DX2 analytically ! ! D21 D(8,1,15,16) -0.0083 calculate D2E/DX2 analytically ! ! D22 D(8,1,15,17) -169.0474 calculate D2E/DX2 analytically ! ! D23 D(12,1,15,16) -155.5225 calculate D2E/DX2 analytically ! ! D24 D(12,1,15,17) 35.4384 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -179.2787 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) 47.2518 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,20) -64.3462 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 63.9781 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -69.4914 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,20) 178.9106 calculate D2E/DX2 analytically ! ! D31 D(17,2,5,3) -57.2591 calculate D2E/DX2 analytically ! ! D32 D(17,2,5,6) 169.2714 calculate D2E/DX2 analytically ! ! D33 D(17,2,5,20) 57.6734 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 56.5111 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 171.3635 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -68.0879 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -45.0694 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 69.783 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) -169.6684 calculate D2E/DX2 analytically ! ! D40 D(17,2,9,10) 158.3593 calculate D2E/DX2 analytically ! ! D41 D(17,2,9,11) -86.7884 calculate D2E/DX2 analytically ! ! D42 D(17,2,9,12) 33.7602 calculate D2E/DX2 analytically ! ! D43 D(5,2,17,15) 65.1016 calculate D2E/DX2 analytically ! ! D44 D(5,2,17,18) -103.9391 calculate D2E/DX2 analytically ! ! D45 D(7,2,17,15) 169.0573 calculate D2E/DX2 analytically ! ! D46 D(7,2,17,18) 0.0165 calculate D2E/DX2 analytically ! ! D47 D(9,2,17,15) -35.4539 calculate D2E/DX2 analytically ! ! D48 D(9,2,17,18) 155.5054 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) 0.004 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) 103.5919 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,20) -110.0141 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) -103.57 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) 0.0179 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,20) 146.4119 calculate D2E/DX2 analytically ! ! D55 D(19,3,5,2) 110.0139 calculate D2E/DX2 analytically ! ! D56 D(19,3,5,6) -146.3981 calculate D2E/DX2 analytically ! ! D57 D(19,3,5,20) -0.0041 calculate D2E/DX2 analytically ! ! D58 D(1,3,19,21) 108.3828 calculate D2E/DX2 analytically ! ! D59 D(4,3,19,21) -159.1919 calculate D2E/DX2 analytically ! ! D60 D(5,3,19,21) -5.5377 calculate D2E/DX2 analytically ! ! D61 D(2,5,20,21) -108.3991 calculate D2E/DX2 analytically ! ! D62 D(3,5,20,21) 5.5444 calculate D2E/DX2 analytically ! ! D63 D(6,5,20,21) 159.1812 calculate D2E/DX2 analytically ! ! D64 D(2,9,12,1) -0.0395 calculate D2E/DX2 analytically ! ! D65 D(2,9,12,13) 124.9241 calculate D2E/DX2 analytically ! ! D66 D(2,9,12,14) -119.6961 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,1) -125.008 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) -0.0444 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 115.3354 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,1) 119.6091 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) -115.4274 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) -0.0476 calculate D2E/DX2 analytically ! ! D73 D(1,15,17,2) -0.0029 calculate D2E/DX2 analytically ! ! D74 D(1,15,17,18) 169.1221 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -169.1263 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0014 calculate D2E/DX2 analytically ! ! D77 D(3,19,21,20) 8.7638 calculate D2E/DX2 analytically ! ! D78 D(3,19,21,22) -108.2132 calculate D2E/DX2 analytically ! ! D79 D(3,19,21,23) 124.6643 calculate D2E/DX2 analytically ! ! D80 D(5,20,21,19) -8.7662 calculate D2E/DX2 analytically ! ! D81 D(5,20,21,22) 108.2099 calculate D2E/DX2 analytically ! ! D82 D(5,20,21,23) -124.6657 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300310 0.727554 0.000000 2 6 0 -1.300522 3.440903 -0.000704 3 6 0 -2.913317 1.384390 -1.247017 4 1 0 -2.586036 0.669697 -1.977719 5 6 0 -2.913164 2.783675 -1.247085 6 1 0 -2.585927 3.498208 -1.978022 7 1 0 -1.454997 4.514262 -0.103089 8 1 0 -1.454747 -0.345840 -0.101799 9 6 0 -0.209703 2.855354 -0.865441 10 1 0 -0.271719 3.241086 -1.899802 11 1 0 0.763708 3.220822 -0.473193 12 6 0 -0.209940 1.312785 -0.865453 13 1 0 -0.272878 0.927129 -1.899801 14 1 0 0.763667 0.946971 -0.474026 15 6 0 -1.690431 1.380541 1.161433 16 1 0 -2.151936 0.835271 1.979437 17 6 0 -1.690583 2.788479 1.161092 18 1 0 -2.152208 3.334089 1.978790 19 8 0 -4.040104 0.919916 -0.535132 20 8 0 -4.039988 3.248393 -0.535271 21 6 0 -4.694693 2.084239 0.036964 22 1 0 -4.528128 2.084285 1.122114 23 1 0 -5.740319 2.084258 -0.295311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713349 0.000000 3 C 2.142026 2.895453 0.000000 4 H 2.359621 3.638780 1.073231 0.000000 5 C 2.895540 2.141501 1.399285 2.260474 0.000000 6 H 3.638943 2.359097 2.260482 2.828511 1.073271 7 H 3.791268 1.089240 3.637495 4.424270 2.535727 8 H 1.089215 3.791230 2.536266 2.414582 3.637654 9 C 2.542822 1.510140 3.101429 3.414852 2.731207 10 H 3.314376 2.169086 3.294160 3.460372 2.759075 11 H 3.271157 2.129020 4.182320 4.471311 3.782776 12 C 1.510103 2.542842 2.731111 2.701209 3.101061 13 H 2.169030 3.313862 2.758103 2.328743 3.293009 14 H 2.129048 3.271790 3.782732 3.682185 4.182127 15 C 1.388349 2.397433 2.701129 3.340910 3.043817 16 H 2.157554 3.381595 3.360244 3.984337 3.845282 17 C 2.397469 1.388371 3.043934 3.891427 2.700749 18 H 3.381622 2.157585 3.845315 4.789693 3.359803 19 O 2.798185 3.761157 1.411441 2.063487 2.291390 20 O 3.761247 2.797766 2.291392 3.293069 1.411515 21 C 3.655653 3.655455 2.304712 3.241344 2.304743 22 H 3.676774 3.676761 2.951313 3.921957 2.951332 23 H 4.652046 4.651782 3.063903 3.844604 3.063962 6 7 8 9 10 6 H 0.000000 7 H 2.413865 0.000000 8 H 4.424532 4.860102 0.000000 9 C 2.701396 2.209958 3.518654 0.000000 10 H 2.329762 2.499860 4.183110 1.105684 0.000000 11 H 3.682595 2.594728 4.216699 1.111285 1.762876 12 C 3.414557 3.518639 2.209921 1.542569 2.189073 13 H 3.459301 4.182476 2.500015 2.189051 2.313957 14 H 4.471084 4.217301 2.594470 2.177747 2.892719 15 C 3.891350 3.387426 2.152137 2.911331 3.852990 16 H 4.789683 4.284579 2.492517 3.993286 4.936766 17 C 3.340568 2.152204 3.387398 2.510839 3.403983 18 H 3.983894 2.492615 4.284528 3.477379 4.311423 19 O 3.293046 4.448456 2.911011 4.304300 4.631509 20 O 2.063548 2.910564 4.448582 3.864528 4.007724 21 C 3.241353 4.052192 4.052381 4.639406 4.965084 22 H 3.922010 4.104881 4.104771 4.815986 5.346698 23 H 3.844601 4.930097 4.930411 5.613141 5.815344 11 12 13 14 15 11 H 0.000000 12 C 2.177720 0.000000 13 H 2.893225 1.105698 0.000000 14 H 2.273851 1.111281 1.762854 0.000000 15 C 3.475836 2.510918 3.403850 2.980823 0.000000 16 H 4.495245 3.477466 4.311355 3.812178 1.086019 17 C 2.980160 2.911505 3.852736 3.476795 1.407938 18 H 3.811511 3.993469 4.936477 4.496328 2.167409 19 O 5.326783 3.864403 4.006790 4.804236 2.934531 20 O 4.804176 4.304052 4.630478 5.326856 3.447911 21 C 5.598770 4.639236 4.964112 5.598945 3.284085 22 H 5.642716 4.815847 5.345852 5.643070 2.923923 23 H 6.604982 5.612960 5.814314 6.605089 4.361068 16 17 18 19 20 16 H 0.000000 17 C 2.167385 0.000000 18 H 2.498818 1.086010 0.000000 19 O 3.145696 3.448036 3.963860 0.000000 20 O 3.963793 2.934088 3.145085 2.328477 0.000000 21 C 3.434929 3.283945 3.434682 1.453076 1.453047 22 H 2.818036 2.923879 2.817960 2.083360 2.083351 23 H 4.428424 4.360894 4.428109 2.074593 2.074588 21 22 23 21 C 0.000000 22 H 1.097859 0.000000 23 H 1.097151 1.865074 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 -0.990522 1.356644 0.291255 2 6 0 -0.990310 -1.356705 0.290551 3 6 0 0.622485 0.699808 -0.955762 4 1 0 0.295204 1.414501 -1.686464 5 6 0 0.622332 -0.699477 -0.955830 6 1 0 0.295095 -1.414010 -1.686767 7 1 0 -0.835835 -2.430064 0.188166 8 1 0 -0.836085 2.430038 0.189456 9 6 0 -2.081129 -0.771156 -0.574186 10 1 0 -2.019113 -1.156888 -1.608547 11 1 0 -3.054540 -1.136624 -0.181938 12 6 0 -2.080892 0.771413 -0.574198 13 1 0 -2.017954 1.157069 -1.608546 14 1 0 -3.054499 1.137227 -0.182771 15 6 0 -0.600401 0.703657 1.452688 16 1 0 -0.138896 1.248927 2.270692 17 6 0 -0.600249 -0.704281 1.452347 18 1 0 -0.138624 -1.249891 2.270045 19 8 0 1.749272 1.164282 -0.243877 20 8 0 1.749156 -1.164195 -0.244016 21 6 0 2.403861 -0.000041 0.328219 22 1 0 2.237296 -0.000087 1.413369 23 1 0 3.449487 -0.000060 -0.004056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533945 1.0814943 0.9943446 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.871815515202 2.563685498963 0.550392207879 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.871815515202 2.563685498963 0.550392207879 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.871815515202 2.563685498963 0.550392207879 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.871815515202 2.563685498963 0.550392207879 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.871414940964 -2.563801013979 0.549061840681 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.871414940964 -2.563801013979 0.549061840681 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.871414940964 -2.563801013979 0.549061840681 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.871414940964 -2.563801013979 0.549061840681 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.176325953678 1.322445316386 -1.806128405174 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.176325953678 1.322445316386 -1.806128405174 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.176325953678 1.322445316386 -1.806128405174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.176325953678 1.322445316386 -1.806128405174 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.557854507745 2.673019361230 -3.186955069925 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 0.557854507745 2.673019361230 -3.186955069925 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 15 P 1 bf 48 - 50 0.557854507745 2.673019361230 -3.186955069925 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 16 S 6 bf 51 - 51 1.176036800980 -1.321820115466 -1.806256906551 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 17 SP 3 bf 52 - 55 1.176036800980 -1.321820115466 -1.806256906551 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 18 SP 1 bf 56 - 59 1.176036800980 -1.321820115466 -1.806256906551 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 19 D 1 bf 60 - 65 1.176036800980 -1.321820115466 -1.806256906551 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 0.557648477871 -2.672091792622 -3.187527656944 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 0.557648477871 -2.672091792622 -3.187527656944 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 0.557648477871 -2.672091792622 -3.187527656944 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 71 - 71 -1.579499515456 -4.592155568963 0.355582230566 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 72 - 72 -1.579499515456 -4.592155568963 0.355582230566 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 P 1 bf 73 - 75 -1.579499515456 -4.592155568963 0.355582230566 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 -1.579971861547 4.592106188931 0.358019977277 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 -1.579971861547 4.592106188931 0.358019977277 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 -1.579971861547 4.592106188931 0.358019977277 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 -3.932764101218 -1.457273747417 -1.085054266292 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 82 - 85 -3.932764101218 -1.457273747417 -1.085054266292 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 86 - 89 -3.932764101218 -1.457273747417 -1.085054266292 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 -3.932764101218 -1.457273747417 -1.085054266292 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 96 - 96 -3.815570852142 -2.186201589198 -3.039713278829 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 97 - 97 -3.815570852142 -2.186201589198 -3.039713278829 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 P 1 bf 98 - 100 -3.815570852142 -2.186201589198 -3.039713278829 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 101 - 101 -5.772244312381 -2.147908160638 -0.343812970120 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 102 - 102 -5.772244312381 -2.147908160638 -0.343812970120 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 38 P 1 bf 103 - 105 -5.772244312381 -2.147908160638 -0.343812970120 0.1100000000D+01 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 106 - 106 -3.932316209005 1.457759203658 -1.085076943005 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 40 SP 3 bf 107 - 110 -3.932316209005 1.457759203658 -1.085076943005 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 41 SP 1 bf 111 - 114 -3.932316209005 1.457759203658 -1.085076943005 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 115 - 120 -3.932316209005 1.457759203658 -1.085076943005 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -3.813380618874 2.186543424055 -3.039711389103 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -3.813380618874 2.186543424055 -3.039711389103 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -3.813380618874 2.186543424055 -3.039711389103 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -5.772166793635 2.149047496349 -0.345387111988 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -5.772166793635 2.149047496349 -0.345387111988 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -5.772166793635 2.149047496349 -0.345387111988 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -1.134593677995 1.329718893770 2.745182499575 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 132 - 135 -1.134593677995 1.329718893770 2.745182499575 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 136 - 139 -1.134593677995 1.329718893770 2.745182499575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -1.134593677995 1.329718893770 2.745182499575 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 146 - 146 -0.262475609451 2.360129854136 4.290986035180 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 147 - 147 -0.262475609451 2.360129854136 4.290986035180 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 55 P 1 bf 148 - 150 -0.262475609451 2.360129854136 4.290986035180 0.1100000000D+01 0.1000000000D+01 Atom C17 Shell 56 S 6 bf 151 - 151 -1.134306464374 -1.330898338315 2.744538102964 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 57 SP 3 bf 152 - 155 -1.134306464374 -1.330898338315 2.744538102964 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 58 SP 1 bf 156 - 159 -1.134306464374 -1.330898338315 2.744538102964 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 59 D 1 bf 160 - 165 -1.134306464374 -1.330898338315 2.744538102964 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 -0.261961647873 -2.361951821794 4.289763382372 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 -0.261961647873 -2.361951821794 4.289763382372 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 -0.261961647873 -2.361951821794 4.289763382372 0.1100000000D+01 0.1000000000D+01 Atom O19 Shell 63 S 6 bf 171 - 171 3.305644801939 2.200173952423 -0.460860717064 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 64 SP 3 bf 172 - 175 3.305644801939 2.200173952423 -0.460860717064 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 65 SP 1 bf 176 - 179 3.305644801939 2.200173952423 -0.460860717064 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 66 D 1 bf 180 - 185 3.305644801939 2.200173952423 -0.460860717064 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 67 S 6 bf 186 - 186 3.305425552772 -2.200009884298 -0.461123388997 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 68 SP 3 bf 187 - 190 3.305425552772 -2.200009884298 -0.461123388997 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 69 SP 1 bf 191 - 194 3.305425552772 -2.200009884298 -0.461123388997 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 70 D 1 bf 195 - 200 3.305425552772 -2.200009884298 -0.461123388997 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 71 S 6 bf 201 - 201 4.542638721069 -0.000077659305 0.620244044655 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 72 SP 3 bf 202 - 205 4.542638721069 -0.000077659305 0.620244044655 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 73 SP 1 bf 206 - 209 4.542638721069 -0.000077659305 0.620244044655 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 74 D 1 bf 210 - 215 4.542638721069 -0.000077659305 0.620244044655 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 4.227876487745 -0.000164583778 2.670880357756 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 4.227876487745 -0.000164583778 2.670880357756 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 4.227876487745 -0.000164583778 2.670880357756 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 6.518585498494 -0.000113582483 -0.007664706150 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 6.518585498494 -0.000113582483 -0.007664706150 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 6.518585498494 -0.000113582483 -0.007664706150 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6146115298 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= 225 RedAO= T EigKep= 9.10D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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. 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) = -500.502803701 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-01 1.78D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.19D-02 3.63D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.30D-04 1.99D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 9.61D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.85D-09 5.95D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.98D-12 1.83D-07. 7 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.78D-15 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16433 -19.16432 -10.28707 -10.24316 -10.24262 Alpha occ. eigenvalues -- -10.18755 -10.18753 -10.18730 -10.18715 -10.16938 Alpha occ. eigenvalues -- -10.16887 -1.08261 -0.99365 -0.83755 -0.75782 Alpha occ. eigenvalues -- -0.73829 -0.73410 -0.63845 -0.60795 -0.60491 Alpha occ. eigenvalues -- -0.58878 -0.52749 -0.50045 -0.49132 -0.47289 Alpha occ. eigenvalues -- -0.45533 -0.44236 -0.42493 -0.41079 -0.39850 Alpha occ. eigenvalues -- -0.39236 -0.38363 -0.36018 -0.35573 -0.34224 Alpha occ. eigenvalues -- -0.33178 -0.32293 -0.31906 -0.27366 -0.19922 Alpha occ. eigenvalues -- -0.18734 Alpha virt. eigenvalues -- 0.00513 0.01801 0.07794 0.10055 0.10620 Alpha virt. eigenvalues -- 0.11318 0.12915 0.13646 0.14024 0.14519 Alpha virt. eigenvalues -- 0.16555 0.17082 0.17670 0.18569 0.19373 Alpha virt. eigenvalues -- 0.20107 0.20463 0.24239 0.24286 0.24497 Alpha virt. eigenvalues -- 0.30749 0.31135 0.32557 0.35944 0.43195 Alpha virt. eigenvalues -- 0.46479 0.47445 0.49327 0.50302 0.52212 Alpha virt. eigenvalues -- 0.53455 0.53476 0.56330 0.56647 0.57231 Alpha virt. eigenvalues -- 0.58069 0.60219 0.63130 0.64816 0.65668 Alpha virt. eigenvalues -- 0.68538 0.69456 0.71991 0.73731 0.76395 Alpha virt. eigenvalues -- 0.76608 0.78927 0.80245 0.82114 0.82673 Alpha virt. eigenvalues -- 0.83230 0.83318 0.84295 0.84890 0.86849 Alpha virt. eigenvalues -- 0.86987 0.87583 0.87855 0.89257 0.92220 Alpha virt. eigenvalues -- 0.92836 0.92964 0.95234 0.96915 1.02313 Alpha virt. eigenvalues -- 1.04769 1.06968 1.10423 1.12725 1.13630 Alpha virt. eigenvalues -- 1.17156 1.20904 1.21402 1.23384 1.27710 Alpha virt. eigenvalues -- 1.30262 1.35076 1.37201 1.37803 1.40942 Alpha virt. eigenvalues -- 1.41763 1.44792 1.47903 1.55660 1.60167 Alpha virt. eigenvalues -- 1.60215 1.61101 1.65219 1.67926 1.69251 Alpha virt. eigenvalues -- 1.70467 1.71422 1.76483 1.81354 1.84069 Alpha virt. eigenvalues -- 1.84409 1.87430 1.89662 1.91119 1.91388 Alpha virt. eigenvalues -- 1.91685 1.93297 1.93759 1.95458 1.97500 Alpha virt. eigenvalues -- 1.98479 2.01524 2.02020 2.02235 2.04664 Alpha virt. eigenvalues -- 2.06395 2.08326 2.09823 2.15825 2.18577 Alpha virt. eigenvalues -- 2.19186 2.24728 2.25164 2.26398 2.28998 Alpha virt. eigenvalues -- 2.30833 2.32406 2.33482 2.36012 2.38979 Alpha virt. eigenvalues -- 2.39851 2.41650 2.41965 2.45532 2.45812 Alpha virt. eigenvalues -- 2.46407 2.47996 2.48736 2.51259 2.53066 Alpha virt. eigenvalues -- 2.55608 2.56896 2.57182 2.58732 2.59179 Alpha virt. eigenvalues -- 2.61367 2.62282 2.64055 2.69672 2.73211 Alpha virt. eigenvalues -- 2.73552 2.75779 2.76209 2.77374 2.77861 Alpha virt. eigenvalues -- 2.79961 2.84721 2.86186 2.89294 2.92136 Alpha virt. eigenvalues -- 2.96393 2.97691 3.06253 3.09971 3.11281 Alpha virt. eigenvalues -- 3.21657 3.25731 3.25763 3.28151 3.29238 Alpha virt. eigenvalues -- 3.32459 3.34407 3.38648 3.39552 3.47323 Alpha virt. eigenvalues -- 3.52775 3.68837 3.76760 4.06929 4.22728 Alpha virt. eigenvalues -- 4.26001 4.38128 4.42795 4.53427 4.54764 Alpha virt. eigenvalues -- 4.60416 4.70814 4.82272 5.07905 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16433 -19.16432 -10.28707 -10.24316 -10.24262 1 1 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00021 2 2S -0.00011 0.00000 0.00018 -0.00048 -0.00105 3 2PX 0.00007 0.00002 0.00002 -0.00005 0.00003 4 2PY 0.00000 0.00001 -0.00003 0.00003 0.00008 5 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 6 3S 0.00094 -0.00018 -0.00132 0.00203 0.00457 7 3PX -0.00028 -0.00012 -0.00036 0.00116 0.00167 8 3PY -0.00034 0.00011 0.00064 -0.00034 -0.00128 9 3PZ -0.00038 -0.00012 -0.00048 -0.00009 0.00025 10 4XX 0.00005 -0.00001 0.00004 -0.00003 -0.00007 11 4YY 0.00001 -0.00001 0.00006 -0.00024 -0.00032 12 4ZZ 0.00002 0.00001 0.00005 -0.00012 -0.00019 13 4XY 0.00001 0.00001 0.00003 -0.00010 -0.00016 14 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 15 4YZ 0.00002 0.00001 0.00001 0.00002 0.00004 16 2 C 1S 0.00000 -0.00001 0.00005 -0.00008 0.00020 17 2S 0.00003 -0.00010 0.00018 -0.00049 0.00104 18 2PX 0.00000 0.00007 0.00002 -0.00005 -0.00003 19 2PY -0.00001 0.00000 0.00003 -0.00003 0.00008 20 2PZ 0.00000 0.00002 0.00000 -0.00004 0.00014 21 3S -0.00042 0.00086 -0.00131 0.00207 -0.00456 22 3PX -0.00005 -0.00031 -0.00036 0.00117 -0.00166 23 3PY -0.00020 0.00030 -0.00064 0.00035 -0.00128 24 3PZ -0.00002 -0.00040 -0.00048 -0.00008 -0.00025 25 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 26 4YY -0.00001 0.00001 0.00006 -0.00024 0.00032 27 4ZZ 0.00000 0.00002 0.00005 -0.00012 0.00019 28 4XY 0.00000 -0.00001 -0.00003 0.00010 -0.00016 29 4XZ -0.00001 0.00001 -0.00003 -0.00011 0.00014 30 4YZ 0.00000 -0.00002 -0.00001 -0.00002 0.00004 31 3 C 1S 0.00000 0.00000 -0.00015 0.69939 0.70516 32 2S 0.00022 0.00011 -0.00044 0.03455 0.03593 33 2PX 0.00027 0.00000 0.00001 0.00031 0.00025 34 2PY 0.00016 0.00004 0.00014 0.00025 -0.00010 35 2PZ 0.00016 0.00000 -0.00001 0.00051 0.00060 36 3S -0.00202 -0.00017 0.00104 -0.00801 -0.02140 37 3PX -0.00120 0.00034 0.00074 0.00014 -0.00021 38 3PY -0.00076 -0.00009 -0.00052 -0.00075 0.00544 39 3PZ -0.00080 0.00029 0.00078 -0.00110 -0.00373 40 4XX 0.00014 -0.00002 0.00006 -0.00628 -0.00603 41 4YY 0.00013 -0.00010 -0.00004 -0.00630 -0.00560 42 4ZZ 0.00008 -0.00003 -0.00006 -0.00623 -0.00594 43 4XY 0.00008 0.00004 -0.00004 0.00006 -0.00008 44 4XZ 0.00009 -0.00001 0.00015 0.00019 0.00018 45 4YZ 0.00004 0.00004 0.00000 -0.00016 -0.00011 46 4 H 1S 0.00007 0.00009 0.00006 -0.00027 -0.00019 47 2S 0.00004 0.00014 0.00034 0.00153 0.00037 48 3PX -0.00001 -0.00002 -0.00002 -0.00007 -0.00015 49 3PY 0.00005 -0.00002 -0.00001 0.00010 0.00004 50 3PZ -0.00003 0.00002 -0.00001 -0.00005 -0.00017 51 5 C 1S -0.00001 0.00000 -0.00015 0.70480 -0.69976 52 2S 0.00005 0.00024 -0.00044 0.03483 -0.03567 53 2PX -0.00007 0.00026 0.00001 0.00031 -0.00025 54 2PY 0.00001 -0.00017 -0.00014 -0.00025 -0.00010 55 2PZ -0.00004 0.00015 -0.00001 0.00052 -0.00059 56 3S 0.00036 -0.00199 0.00103 -0.00818 0.02134 57 3PX 0.00064 -0.00107 0.00074 0.00014 0.00021 58 3PY -0.00011 0.00076 0.00052 0.00071 0.00545 59 3PZ 0.00049 -0.00069 0.00078 -0.00114 0.00373 60 4XX -0.00006 0.00013 0.00006 -0.00633 0.00599 61 4YY -0.00013 0.00010 -0.00004 -0.00634 0.00555 62 4ZZ -0.00005 0.00007 -0.00006 -0.00627 0.00589 63 4XY -0.00002 -0.00008 0.00004 -0.00006 -0.00008 64 4XZ -0.00004 0.00008 0.00015 0.00019 -0.00018 65 4YZ -0.00003 -0.00005 0.00000 0.00016 -0.00011 66 6 H 1S 0.00007 0.00009 0.00006 -0.00027 0.00019 67 2S 0.00012 0.00007 0.00034 0.00153 -0.00036 68 3PX -0.00002 -0.00001 -0.00002 -0.00007 0.00015 69 3PY 0.00003 -0.00004 0.00001 -0.00010 0.00004 70 3PZ 0.00003 -0.00003 -0.00001 -0.00005 0.00017 71 7 H 1S 0.00000 0.00001 0.00001 -0.00008 0.00012 72 2S -0.00003 0.00003 -0.00017 -0.00013 0.00014 73 3PX 0.00000 0.00004 0.00003 -0.00006 0.00011 74 3PY 0.00001 0.00000 -0.00001 0.00005 -0.00004 75 3PZ 0.00000 0.00002 0.00002 0.00000 -0.00001 76 8 H 1S 0.00001 0.00001 0.00001 -0.00008 -0.00012 77 2S 0.00004 -0.00002 -0.00017 -0.00013 -0.00014 78 3PX 0.00004 0.00001 0.00003 -0.00006 -0.00011 79 3PY 0.00000 0.00000 0.00001 -0.00005 -0.00004 80 3PZ 0.00002 0.00001 0.00002 0.00000 0.00001 81 9 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00006 82 2S -0.00005 0.00014 -0.00005 -0.00012 0.00012 83 2PX -0.00001 0.00001 -0.00001 -0.00012 0.00014 84 2PY 0.00002 0.00001 -0.00004 -0.00003 -0.00002 85 2PZ 0.00001 -0.00003 0.00002 0.00006 -0.00001 86 3S 0.00044 -0.00101 0.00009 0.00029 0.00023 87 3PX 0.00027 -0.00051 0.00024 0.00041 -0.00058 88 3PY 0.00017 -0.00001 0.00021 -0.00006 0.00022 89 3PZ 0.00003 -0.00014 0.00009 -0.00039 0.00060 90 4XX -0.00001 0.00001 0.00000 -0.00007 0.00005 91 4YY 0.00000 0.00003 -0.00004 -0.00006 0.00005 92 4ZZ -0.00001 0.00004 -0.00002 -0.00003 0.00005 93 4XY 0.00001 0.00002 0.00001 -0.00006 0.00000 94 4XZ 0.00000 -0.00003 0.00002 -0.00001 0.00000 95 4YZ 0.00000 0.00001 0.00001 -0.00001 0.00005 96 10 H 1S -0.00003 0.00007 -0.00001 -0.00006 0.00007 97 2S 0.00001 -0.00002 0.00007 -0.00039 0.00028 98 3PX -0.00001 0.00001 -0.00002 -0.00004 0.00003 99 3PY 0.00000 0.00000 -0.00001 -0.00001 -0.00002 100 3PZ 0.00000 -0.00001 0.00001 -0.00002 0.00000 101 11 H 1S 0.00001 0.00001 0.00002 0.00003 -0.00007 102 2S 0.00007 -0.00010 0.00009 0.00044 -0.00052 103 3PX 0.00000 0.00000 0.00001 0.00006 -0.00005 104 3PY 0.00000 -0.00001 -0.00001 0.00002 -0.00002 105 3PZ -0.00001 0.00001 -0.00002 0.00001 -0.00001 106 12 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00006 107 2S 0.00015 -0.00001 -0.00005 -0.00012 -0.00012 108 2PX 0.00001 -0.00001 -0.00001 -0.00012 -0.00014 109 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00002 110 2PZ -0.00003 0.00000 0.00002 0.00006 0.00001 111 3S -0.00109 0.00016 0.00009 0.00030 -0.00022 112 3PX -0.00056 0.00013 0.00024 0.00041 0.00058 113 3PY 0.00005 -0.00016 -0.00021 0.00006 0.00022 114 3PZ -0.00014 -0.00001 0.00009 -0.00038 -0.00060 115 4XX 0.00002 0.00000 0.00000 -0.00007 -0.00006 116 4YY 0.00003 0.00001 -0.00004 -0.00006 -0.00005 117 4ZZ 0.00004 0.00000 -0.00002 -0.00003 -0.00005 118 4XY -0.00001 -0.00001 -0.00001 0.00006 0.00000 119 4XZ -0.00003 0.00000 0.00002 -0.00001 0.00000 120 4YZ -0.00001 0.00000 -0.00001 0.00001 0.00005 121 13 H 1S 0.00007 -0.00001 -0.00001 -0.00006 -0.00007 122 2S -0.00003 0.00000 0.00007 -0.00039 -0.00028 123 3PX 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 124 3PY 0.00000 0.00000 0.00001 0.00001 -0.00002 125 3PZ -0.00001 0.00000 0.00001 -0.00002 0.00000 126 14 H 1S 0.00001 0.00001 0.00002 0.00003 0.00007 127 2S -0.00011 0.00004 0.00009 0.00044 0.00053 128 3PX 0.00000 0.00000 0.00001 0.00006 0.00005 129 3PY 0.00001 0.00001 0.00001 -0.00002 -0.00002 130 3PZ 0.00001 0.00000 -0.00002 0.00001 0.00001 131 15 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00017 132 2S 0.00006 -0.00006 -0.00015 -0.00023 -0.00049 133 2PX 0.00006 -0.00001 -0.00008 -0.00004 0.00000 134 2PY 0.00002 0.00001 0.00003 0.00004 -0.00004 135 2PZ -0.00003 0.00000 -0.00001 0.00014 0.00015 136 3S -0.00066 0.00060 0.00145 -0.00013 0.00144 137 3PX 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0.60327 195 4XX 0.00163 196 4YY -0.00219 197 4ZZ -0.00846 198 4XY 0.00783 199 4XZ 0.00387 200 4YZ 0.00601 201 21 C 1S 1.99206 202 2S 0.72142 203 2PX 0.70554 204 2PY 0.51645 205 2PZ 0.72652 206 3S 0.44303 207 3PX 0.21377 208 3PY 0.10176 209 3PZ 0.23208 210 4XX 0.00037 211 4YY 0.00102 212 4ZZ 0.00038 213 4XY 0.01754 214 4XZ 0.00756 215 4YZ 0.01657 216 22 H 1S 0.54286 217 2S 0.33402 218 3PX 0.00204 219 3PY 0.00125 220 3PZ 0.00779 221 23 H 1S 0.54375 222 2S 0.33616 223 3PX 0.00738 224 3PY 0.00117 225 3PZ 0.00236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004314 -0.024668 0.160573 -0.033440 -0.014106 0.002187 2 C -0.024668 5.004496 -0.014119 0.002186 0.160635 -0.033483 3 C 0.160573 -0.014119 4.871797 0.380606 0.469745 -0.040075 4 H -0.033440 0.002186 0.380606 0.592148 -0.040087 -0.001583 5 C -0.014106 0.160635 0.469745 -0.040087 4.871890 0.380603 6 H 0.002187 -0.033483 -0.040075 -0.001583 0.380603 0.592180 7 H 0.000252 0.372719 0.001734 -0.000063 -0.014297 -0.001185 8 H 0.372730 0.000252 -0.014276 -0.001180 0.001731 -0.000063 9 C -0.040435 0.365480 -0.012417 0.000167 -0.024630 -0.003409 10 H 0.002132 -0.038652 0.000668 -0.000560 -0.006915 0.008096 11 H 0.002216 -0.033606 0.000512 0.000024 0.002818 -0.000322 12 C 0.365540 -0.040411 -0.024592 -0.003419 -0.012415 0.000165 13 H -0.038676 0.002124 -0.006938 0.008108 0.000668 -0.000562 14 H -0.033607 0.002226 0.002817 -0.000322 0.000513 0.000024 15 C 0.521522 -0.044826 -0.021816 0.000161 -0.035840 0.001376 16 H -0.048433 0.005782 0.000473 -0.000177 0.000555 0.000013 17 C -0.044821 0.521429 -0.035854 0.001376 -0.021859 0.000163 18 H 0.005780 -0.048434 0.000555 0.000013 0.000473 -0.000177 19 O -0.032848 -0.000131 0.222201 -0.033632 -0.036902 0.002067 20 O -0.000130 -0.032872 -0.036897 0.002068 0.222185 -0.033630 21 C 0.000281 0.000280 -0.051619 0.005374 -0.051619 0.005374 22 H 0.001388 0.001389 0.003622 -0.000342 0.003622 -0.000342 23 H -0.000129 -0.000129 0.003990 0.000056 0.003991 0.000056 7 8 9 10 11 12 1 C 0.000252 0.372730 -0.040435 0.002132 0.002216 0.365540 2 C 0.372719 0.000252 0.365480 -0.038652 -0.033606 -0.040411 3 C 0.001734 -0.014276 -0.012417 0.000668 0.000512 -0.024592 4 H -0.000063 -0.001180 0.000167 -0.000560 0.000024 -0.003419 5 C -0.014297 0.001731 -0.024630 -0.006915 0.002818 -0.012415 6 H -0.001185 -0.000063 -0.003409 0.008096 -0.000322 0.000165 7 H 0.638529 -0.000004 -0.049668 -0.001876 -0.001196 0.005548 8 H -0.000004 0.638520 0.005548 -0.000183 -0.000125 -0.049677 9 C -0.049668 0.005548 4.977446 0.366958 0.372293 0.338320 10 H -0.001876 -0.000183 0.366958 0.662813 -0.042981 -0.030954 11 H -0.001196 -0.000125 0.372293 -0.042981 0.644001 -0.035483 12 C 0.005548 -0.049677 0.338320 -0.030954 -0.035483 4.977404 13 H -0.000183 -0.001869 -0.030953 -0.013834 0.005079 0.366955 14 H -0.000125 -0.001201 -0.035480 0.005075 -0.012782 0.372285 15 C 0.006851 -0.035721 -0.027810 0.000784 0.002393 -0.029311 16 H -0.000147 -0.007882 -0.000072 0.000016 0.000005 0.004988 17 C -0.035718 0.006852 -0.029303 0.004205 -0.006446 -0.027827 18 H -0.007879 -0.000147 0.004986 -0.000184 -0.000014 -0.000071 19 O -0.000021 0.001618 0.000272 -0.000006 -0.000001 0.000797 20 O 0.001619 -0.000021 0.000801 0.000192 -0.000044 0.000272 21 C -0.000111 -0.000111 -0.000023 -0.000011 0.000001 -0.000023 22 H -0.000002 -0.000002 -0.000039 -0.000003 0.000002 -0.000039 23 H 0.000001 0.000001 0.000005 0.000000 0.000000 0.000005 13 14 15 16 17 18 1 C -0.038676 -0.033607 0.521522 -0.048433 -0.044821 0.005780 2 C 0.002124 0.002226 -0.044826 0.005782 0.521429 -0.048434 3 C -0.006938 0.002817 -0.021816 0.000473 -0.035854 0.000555 4 H 0.008108 -0.000322 0.000161 -0.000177 0.001376 0.000013 5 C 0.000668 0.000513 -0.035840 0.000555 -0.021859 0.000473 6 H -0.000562 0.000024 0.001376 0.000013 0.000163 -0.000177 7 H -0.000183 -0.000125 0.006851 -0.000147 -0.035718 -0.007879 8 H -0.001869 -0.001201 -0.035721 -0.007882 0.006852 -0.000147 9 C -0.030953 -0.035480 -0.027810 -0.000072 -0.029303 0.004986 10 H -0.013834 0.005075 0.000784 0.000016 0.004205 -0.000184 11 H 0.005079 -0.012782 0.002393 0.000005 -0.006446 -0.000014 12 C 0.366955 0.372285 -0.029311 0.004988 -0.027827 -0.000071 13 H 0.662877 -0.042995 0.004202 -0.000184 0.000785 0.000016 14 H -0.042995 0.644041 -0.006434 -0.000014 0.002387 0.000005 15 C 0.004202 -0.006434 4.837319 0.378919 0.551369 -0.048861 16 H -0.000184 -0.000014 0.378919 0.644223 -0.048872 -0.007766 17 C 0.000785 0.002387 0.551369 -0.048872 4.837477 0.378924 18 H 0.000016 0.000005 -0.048861 -0.007766 0.378924 0.644201 19 O 0.000193 -0.000044 0.003015 0.000169 0.002978 -0.000045 20 O -0.000006 -0.000001 0.002971 -0.000045 0.003019 0.000170 21 C -0.000011 0.000001 -0.000290 -0.000266 -0.000291 -0.000266 22 H -0.000003 0.000002 -0.000761 0.001079 -0.000765 0.001078 23 H 0.000000 0.000000 0.000448 -0.000004 0.000448 -0.000004 19 20 21 22 23 1 C -0.032848 -0.000130 0.000281 0.001388 -0.000129 2 C -0.000131 -0.032872 0.000280 0.001389 -0.000129 3 C 0.222201 -0.036897 -0.051619 0.003622 0.003990 4 H -0.033632 0.002068 0.005374 -0.000342 0.000056 5 C -0.036902 0.222185 -0.051619 0.003622 0.003991 6 H 0.002067 -0.033630 0.005374 -0.000342 0.000056 7 H -0.000021 0.001619 -0.000111 -0.000002 0.000001 8 H 0.001618 -0.000021 -0.000111 -0.000002 0.000001 9 C 0.000272 0.000801 -0.000023 -0.000039 0.000005 10 H -0.000006 0.000192 -0.000011 -0.000003 0.000000 11 H -0.000001 -0.000044 0.000001 0.000002 0.000000 12 C 0.000797 0.000272 -0.000023 -0.000039 0.000005 13 H 0.000193 -0.000006 -0.000011 -0.000003 0.000000 14 H -0.000044 -0.000001 0.000001 0.000002 0.000000 15 C 0.003015 0.002971 -0.000290 -0.000761 0.000448 16 H 0.000169 -0.000045 -0.000266 0.001079 -0.000004 17 C 0.002978 0.003019 -0.000291 -0.000765 0.000448 18 H -0.000045 0.000170 -0.000266 0.001078 -0.000004 19 O 8.254172 -0.040790 0.249476 -0.044563 -0.037257 20 O -0.040790 8.254206 0.249499 -0.044568 -0.037260 21 C 0.249476 0.249499 4.552310 0.372100 0.366019 22 H -0.044563 -0.044568 0.372100 0.656622 -0.061513 23 H -0.037257 -0.037260 0.366019 -0.061513 0.652104 Mulliken charges: 1 1 C -0.127623 2 C -0.127668 3 C 0.139310 4 H 0.122516 5 C 0.139241 6 H 0.122527 7 H 0.085222 8 H 0.085209 9 C -0.178038 10 H 0.085220 11 H 0.103654 12 C -0.178056 13 H 0.085208 14 H 0.103629 15 C -0.059659 16 H 0.077638 17 C -0.059656 18 H 0.077645 19 O -0.510719 20 O -0.510738 21 C 0.303926 22 H 0.112040 23 H 0.109170 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042414 2 C -0.042445 3 C 0.261826 5 C 0.261768 9 C 0.010837 12 C 0.010781 15 C 0.017979 17 C 0.017989 19 O -0.510719 20 O -0.510738 21 C 0.525135 APT charges: 1 1 C -0.464449 2 C -0.464390 3 C -0.315521 4 H 0.451524 5 C -0.315583 6 H 0.451509 7 H 0.438688 8 H 0.438711 9 C -0.885235 10 H 0.373809 11 H 0.536295 12 C -0.885090 13 H 0.373550 14 H 0.536393 15 C -0.465521 16 H 0.459118 17 C -0.465552 18 H 0.459112 19 O -0.341188 20 O -0.341288 21 C -0.458016 22 H 0.270520 23 H 0.612603 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025738 2 C -0.025702 3 C 0.136003 5 C 0.135926 9 C 0.024870 12 C 0.024853 15 C -0.006403 17 C -0.006439 19 O -0.341188 20 O -0.341288 21 C 0.425107 Electronic spatial extent (au): = 1410.8425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4530 Y= 0.0000 Z= -0.6671 Tot= 0.8064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5653 YY= -66.3130 ZZ= -62.8126 XY= -0.0004 XZ= 3.8586 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0017 YY= -1.7494 ZZ= 1.7510 XY= -0.0004 XZ= 3.8586 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3064 YYY= 0.0014 ZZZ= -3.1587 XYY= -4.4021 XXY= -0.0003 XXZ= 2.2314 XZZ= 9.7436 YZZ= 0.0002 YYZ= -2.9896 XYZ= -0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.5007 YYYY= -455.7445 ZZZZ= -374.9621 XXXY= -0.0043 XXXZ= 9.6089 YYYX= -0.0023 YYYZ= 0.0021 ZZZX= 10.4954 ZZZY= 0.0039 XXYY= -266.5130 XXZZ= -239.5218 YYZZ= -133.5019 XXYZ= -0.0005 YYXZ= 2.6775 ZZXY= 0.0022 N-N= 6.586146115298D+02 E-N=-2.482341632965D+03 KE= 4.958069229835D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.164330 29.027153 2 O -19.164316 29.027185 3 O -10.287069 15.890435 4 O -10.243156 15.883097 5 O -10.242621 15.894420 6 O -10.187552 15.881999 7 O -10.187527 15.889177 8 O -10.187297 15.886635 9 O -10.187152 15.892851 10 O -10.169376 15.877410 11 O -10.168868 15.886874 12 O -1.082614 2.283470 13 O -0.993654 2.767582 14 O -0.837551 1.391252 15 O -0.757818 1.706614 16 O -0.738286 1.484479 17 O -0.734104 1.514164 18 O -0.638447 1.882482 19 O -0.607951 1.657907 20 O -0.604907 1.481740 21 O -0.588775 1.406878 22 O -0.527486 1.218773 23 O -0.500447 1.094730 24 O -0.491317 1.127251 25 O -0.472893 1.381346 26 O -0.455335 1.075419 27 O -0.442357 1.574438 28 O -0.424931 1.491023 29 O -0.410789 1.470504 30 O -0.398497 1.222491 31 O -0.392360 1.412096 32 O -0.383630 1.609431 33 O -0.360181 1.502885 34 O -0.355735 1.402295 35 O -0.342241 2.170641 36 O -0.331776 1.817737 37 O -0.322934 1.589161 38 O -0.319056 1.388923 39 O -0.273665 1.540644 40 O -0.199216 1.476054 41 O -0.187335 1.723816 42 V 0.005132 1.530470 43 V 0.018010 1.556040 44 V 0.077942 0.905118 45 V 0.100554 1.306473 46 V 0.106200 1.772605 47 V 0.113180 0.960686 48 V 0.129149 1.426290 49 V 0.136459 1.018914 50 V 0.140243 1.628369 51 V 0.145192 1.326911 52 V 0.165547 1.513842 53 V 0.170816 1.266154 54 V 0.176705 2.077775 55 V 0.185692 1.317662 56 V 0.193732 1.258060 57 V 0.201072 1.190087 58 V 0.204632 1.850734 59 V 0.242390 1.300989 60 V 0.242857 1.337469 61 V 0.244974 1.466496 62 V 0.307486 1.656646 63 V 0.311350 1.472340 64 V 0.325568 1.966586 65 V 0.359435 2.341870 66 V 0.431950 1.978346 67 V 0.464792 1.743684 68 V 0.474451 1.906640 69 V 0.493271 1.725537 70 V 0.503023 2.070488 71 V 0.522125 2.198615 72 V 0.534552 2.519670 73 V 0.534759 1.826920 74 V 0.563297 1.875105 75 V 0.566466 2.033359 76 V 0.572315 1.999352 77 V 0.580687 2.321403 78 V 0.602187 2.009942 79 V 0.631296 2.007642 80 V 0.648162 2.588007 81 V 0.656682 2.532947 82 V 0.685377 2.481154 83 V 0.694555 2.246626 84 V 0.719910 2.403151 85 V 0.737313 2.507882 86 V 0.763953 2.407290 87 V 0.766083 2.520161 88 V 0.789268 2.660515 89 V 0.802445 2.455028 90 V 0.821136 2.415358 91 V 0.826732 2.499641 92 V 0.832299 2.668142 93 V 0.833176 2.434387 94 V 0.842951 2.590591 95 V 0.848897 2.382439 96 V 0.868494 2.315787 97 V 0.869871 2.561861 98 V 0.875831 2.689722 99 V 0.878547 2.368886 100 V 0.892570 2.686502 101 V 0.922197 2.435558 102 V 0.928360 2.434674 103 V 0.929635 2.622406 104 V 0.952341 2.549790 105 V 0.969154 2.445464 106 V 1.023134 2.652566 107 V 1.047690 2.384309 108 V 1.069684 2.852928 109 V 1.104227 2.749453 110 V 1.127247 2.476298 111 V 1.136301 2.587071 112 V 1.171560 2.519711 113 V 1.209040 2.389543 114 V 1.214016 2.826319 115 V 1.233838 2.402403 116 V 1.277098 2.459693 117 V 1.302623 2.558122 118 V 1.350762 3.032406 119 V 1.372009 2.452280 120 V 1.378026 2.664862 121 V 1.409424 2.545376 122 V 1.417627 2.593550 123 V 1.447924 2.604683 124 V 1.479031 2.632444 125 V 1.556597 2.912254 126 V 1.601672 2.723176 127 V 1.602149 2.757771 128 V 1.611007 2.773388 129 V 1.652188 2.783724 130 V 1.679256 2.705796 131 V 1.692507 2.894876 132 V 1.704675 2.741144 133 V 1.714221 2.904682 134 V 1.764834 2.989335 135 V 1.813538 3.108174 136 V 1.840693 3.090733 137 V 1.844091 3.094543 138 V 1.874296 3.115360 139 V 1.896623 3.152675 140 V 1.911191 3.698713 141 V 1.913879 3.139466 142 V 1.916852 3.289424 143 V 1.932969 3.190703 144 V 1.937594 3.085445 145 V 1.954584 3.347345 146 V 1.974998 3.263625 147 V 1.984786 3.180982 148 V 2.015238 3.246601 149 V 2.020199 3.228568 150 V 2.022354 3.205977 151 V 2.046640 3.427004 152 V 2.063947 3.339612 153 V 2.083260 3.302374 154 V 2.098228 3.347013 155 V 2.158247 3.322522 156 V 2.185774 3.554415 157 V 2.191865 3.406827 158 V 2.247283 3.399190 159 V 2.251638 3.608021 160 V 2.263977 3.230065 161 V 2.289976 3.549596 162 V 2.308326 3.484341 163 V 2.324059 3.705698 164 V 2.334824 3.472477 165 V 2.360121 3.516387 166 V 2.389787 3.472500 167 V 2.398514 3.592676 168 V 2.416503 3.556815 169 V 2.419649 3.509983 170 V 2.455320 3.575405 171 V 2.458119 3.576985 172 V 2.464069 3.623153 173 V 2.479958 3.545662 174 V 2.487356 3.749828 175 V 2.512588 3.676552 176 V 2.530665 3.766895 177 V 2.556085 3.677668 178 V 2.568956 3.807503 179 V 2.571819 3.870328 180 V 2.587322 3.620830 181 V 2.591786 3.774666 182 V 2.613669 3.776863 183 V 2.622818 3.947521 184 V 2.640547 3.995582 185 V 2.696720 3.816100 186 V 2.732106 4.004109 187 V 2.735516 4.027058 188 V 2.757793 3.792367 189 V 2.762095 4.057273 190 V 2.773742 3.908562 191 V 2.778609 4.223764 192 V 2.799609 4.026926 193 V 2.847210 4.564165 194 V 2.861865 4.141778 195 V 2.892941 4.119849 196 V 2.921361 4.195073 197 V 2.963932 4.305077 198 V 2.976909 4.355891 199 V 3.062528 4.558892 200 V 3.099713 4.600263 201 V 3.112806 4.964863 202 V 3.216567 4.952959 203 V 3.257308 4.788252 204 V 3.257626 5.046535 205 V 3.281508 4.993463 206 V 3.292378 5.060641 207 V 3.324588 5.024334 208 V 3.344065 5.124905 209 V 3.386479 4.997060 210 V 3.395523 5.017173 211 V 3.473230 5.258935 212 V 3.527749 5.124868 213 V 3.688372 5.936927 214 V 3.767603 5.718749 215 V 4.069293 10.846668 216 V 4.227276 10.056114 217 V 4.260014 10.510001 218 V 4.381279 9.990989 219 V 4.427954 10.274824 220 V 4.534268 10.325548 221 V 4.547635 10.021848 222 V 4.604157 10.380214 223 V 4.708140 10.431185 224 V 4.822717 10.452611 225 V 5.079046 11.711657 Total kinetic energy from orbitals= 4.958069229835D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 160.675 0.006 175.855 -16.430 -0.011 167.664 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010735098 0.001158303 -0.018209418 2 6 -0.010726943 -0.001166483 -0.018208358 3 6 -0.004606736 -0.014967846 0.019979231 4 1 -0.000028616 0.004239723 -0.011466852 5 6 -0.004600492 0.015008942 0.019946781 6 1 -0.000048436 -0.004265643 -0.011460269 7 1 0.001753471 -0.000289753 0.003669294 8 1 0.001750609 0.000275870 0.003659598 9 6 0.014232802 0.008983290 -0.000325146 10 1 -0.000670233 0.000042311 0.005427400 11 1 -0.006176246 -0.002657588 -0.003903193 12 6 0.014238116 -0.008984220 -0.000354036 13 1 -0.000661348 -0.000045954 0.005433220 14 1 -0.006172784 0.002665150 -0.003895867 15 6 0.004679376 0.015158818 0.013862604 16 1 -0.001195967 -0.000123273 -0.000528342 17 6 0.004697359 -0.015145984 0.013870227 18 1 -0.001198569 0.000121693 -0.000524729 19 8 -0.003886694 0.018069962 -0.000488867 20 8 -0.003875881 -0.018074073 -0.000498257 21 6 0.022388713 -0.000002968 -0.021003080 22 1 -0.008361327 -0.000001369 -0.002543729 23 1 -0.000795074 0.000001094 0.007561786 ------------------------------------------------------------------- Cartesian Forces: Max 0.022388713 RMS 0.009259713 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015155817 RMS 0.003565195 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04151 0.00021 0.00189 0.00242 0.00407 Eigenvalues --- 0.01337 0.01400 0.01494 0.01571 0.02274 Eigenvalues --- 0.02364 0.02511 0.02868 0.03305 0.03471 Eigenvalues --- 0.03553 0.03984 0.04272 0.04618 0.05130 Eigenvalues --- 0.05138 0.05480 0.07110 0.07204 0.07367 Eigenvalues --- 0.07576 0.07775 0.08408 0.09210 0.09437 Eigenvalues --- 0.09545 0.10027 0.10478 0.10880 0.11689 Eigenvalues --- 0.11740 0.12639 0.14490 0.18559 0.19083 Eigenvalues --- 0.23532 0.25292 0.25726 0.26071 0.28467 Eigenvalues --- 0.29689 0.29919 0.30246 0.31297 0.31681 Eigenvalues --- 0.32050 0.32542 0.33699 0.35080 0.35087 Eigenvalues --- 0.35790 0.35867 0.37342 0.38571 0.38935 Eigenvalues --- 0.41351 0.41594 0.43710 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 0.55284 0.55272 -0.18526 0.18519 0.14126 D59 R10 D47 D24 D48 1 -0.14118 -0.13192 0.12199 -0.12195 0.12061 RFO step: Lambda0=4.028254566D-03 Lambda=-1.19944414D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.03930438 RMS(Int)= 0.00050289 Iteration 2 RMS(Cart)= 0.00049793 RMS(Int)= 0.00016656 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04784 0.00096 0.00000 0.18226 0.18239 4.23023 R2 2.05832 -0.00086 0.00000 -0.00167 -0.00167 2.05665 R3 2.85368 0.00341 0.00000 0.00529 0.00524 2.85893 R4 2.62360 0.01174 0.00000 -0.00424 -0.00438 2.61922 R5 4.04685 0.00097 0.00000 0.18243 0.18256 4.22941 R6 2.05837 -0.00088 0.00000 -0.00170 -0.00170 2.05666 R7 2.85375 0.00340 0.00000 0.00525 0.00520 2.85895 R8 2.62364 0.01173 0.00000 -0.00426 -0.00440 2.61924 R9 2.02811 0.00498 0.00000 0.00834 0.00834 2.03645 R10 2.64427 0.00242 0.00000 -0.02234 -0.02217 2.62209 R11 2.66724 -0.00870 0.00000 -0.03092 -0.03101 2.63623 R12 2.02819 0.00495 0.00000 0.00829 0.00829 2.03648 R13 2.66738 -0.00871 0.00000 -0.03099 -0.03107 2.63630 R14 2.08944 -0.00503 0.00000 -0.01143 -0.01143 2.07801 R15 2.10002 -0.00766 0.00000 -0.01891 -0.01891 2.08112 R16 2.91503 0.00313 0.00000 0.01817 0.01804 2.93308 R17 2.08947 -0.00503 0.00000 -0.01144 -0.01144 2.07802 R18 2.10002 -0.00766 0.00000 -0.01890 -0.01890 2.08112 R19 2.05228 0.00017 0.00000 0.00087 0.00087 2.05315 R20 2.66062 -0.01173 0.00000 0.00194 0.00164 2.66226 R21 2.05226 0.00018 0.00000 0.00088 0.00088 2.05314 R22 2.74591 -0.01516 0.00000 -0.04339 -0.04318 2.70273 R23 2.74586 -0.01515 0.00000 -0.04336 -0.04316 2.70270 R24 2.07465 -0.00378 0.00000 -0.00157 -0.00157 2.07308 R25 2.07331 -0.00153 0.00000 0.00263 0.00263 2.07594 A1 1.71228 0.00002 0.00000 0.00373 0.00392 1.71619 A2 1.66217 0.00107 0.00000 -0.01194 -0.01211 1.65006 A3 1.70237 0.00247 0.00000 0.00324 0.00325 1.70562 A4 2.01610 -0.00077 0.00000 0.00434 0.00433 2.02043 A5 2.09653 -0.00072 0.00000 -0.00768 -0.00782 2.08871 A6 2.09446 0.00000 0.00000 0.00537 0.00553 2.09999 A7 1.71219 0.00002 0.00000 0.00371 0.00390 1.71609 A8 1.66260 0.00107 0.00000 -0.01199 -0.01215 1.65044 A9 1.70242 0.00247 0.00000 0.00326 0.00327 1.70569 A10 2.01607 -0.00077 0.00000 0.00435 0.00434 2.02041 A11 2.09657 -0.00072 0.00000 -0.00769 -0.00783 2.08874 A12 2.09428 0.00000 0.00000 0.00539 0.00555 2.09983 A13 1.53332 0.00215 0.00000 0.00118 0.00028 1.53360 A14 1.88240 -0.00063 0.00000 -0.00886 -0.00864 1.87376 A15 1.77892 0.00561 0.00000 0.01744 0.01735 1.79627 A16 2.29944 -0.00325 0.00000 -0.04017 -0.04026 2.25918 A17 1.94733 0.00317 0.00000 0.04046 0.04059 1.98792 A18 1.90624 -0.00309 0.00000 -0.00155 -0.00163 1.90461 A19 1.88279 -0.00065 0.00000 -0.00895 -0.00874 1.87405 A20 1.53324 0.00217 0.00000 0.00128 0.00038 1.53362 A21 1.77891 0.00562 0.00000 0.01742 0.01733 1.79624 A22 2.29939 -0.00325 0.00000 -0.04018 -0.04027 2.25912 A23 1.90617 -0.00309 0.00000 -0.00153 -0.00161 1.90456 A24 1.94728 0.00317 0.00000 0.04046 0.04059 1.98787 A25 1.93896 -0.00145 0.00000 -0.00822 -0.00815 1.93081 A26 1.87872 0.00161 0.00000 0.00265 0.00271 1.88143 A27 1.96886 -0.00146 0.00000 -0.00023 -0.00043 1.96843 A28 1.83858 -0.00054 0.00000 -0.00067 -0.00070 1.83788 A29 1.92714 0.00169 0.00000 0.00948 0.00947 1.93661 A30 1.90605 0.00024 0.00000 -0.00321 -0.00308 1.90297 A31 1.96888 -0.00147 0.00000 -0.00027 -0.00047 1.96841 A32 1.93891 -0.00144 0.00000 -0.00822 -0.00815 1.93076 A33 1.87880 0.00162 0.00000 0.00268 0.00273 1.88153 A34 1.92709 0.00169 0.00000 0.00951 0.00951 1.93660 A35 1.90609 0.00024 0.00000 -0.00323 -0.00309 1.90299 A36 1.83854 -0.00055 0.00000 -0.00067 -0.00070 1.83784 A37 2.10990 -0.00013 0.00000 -0.00769 -0.00777 2.10214 A38 2.06027 -0.00026 0.00000 0.00496 0.00481 2.06508 A39 2.09696 0.00014 0.00000 -0.00185 -0.00196 2.09499 A40 2.06019 -0.00027 0.00000 0.00496 0.00481 2.06500 A41 2.10993 -0.00013 0.00000 -0.00768 -0.00775 2.10218 A42 2.09701 0.00014 0.00000 -0.00187 -0.00199 2.09502 A43 1.86976 0.00139 0.00000 -0.00244 -0.00244 1.86731 A44 1.86975 0.00140 0.00000 -0.00243 -0.00243 1.86732 A45 1.85870 0.00329 0.00000 0.01158 0.01149 1.87019 A46 1.89742 0.00174 0.00000 0.01568 0.01537 1.91279 A47 1.88610 0.00086 0.00000 0.01926 0.01887 1.90497 A48 1.89744 0.00174 0.00000 0.01568 0.01538 1.91281 A49 1.88613 0.00086 0.00000 0.01925 0.01885 1.90498 A50 2.03079 -0.00760 0.00000 -0.07479 -0.07471 1.95608 D1 -0.82492 -0.00355 0.00000 -0.05519 -0.05524 -0.88015 D2 3.12879 -0.00075 0.00000 -0.01001 -0.00999 3.11880 D3 1.12290 0.00040 0.00000 -0.01279 -0.01265 1.11026 D4 1.21259 -0.00411 0.00000 -0.05255 -0.05262 1.15996 D5 -1.11689 -0.00131 0.00000 -0.00737 -0.00738 -1.12427 D6 -3.12278 -0.00016 0.00000 -0.01015 -0.01003 -3.13281 D7 -2.95453 -0.00342 0.00000 -0.04894 -0.04889 -3.00342 D8 0.99919 -0.00063 0.00000 -0.00376 -0.00365 0.99554 D9 -1.00670 0.00053 0.00000 -0.00654 -0.00630 -1.01301 D10 1.18915 0.00058 0.00000 0.01585 0.01565 1.20481 D11 -0.98543 0.00058 0.00000 0.00984 0.00976 -0.97566 D12 -2.98995 0.00107 0.00000 0.01346 0.01335 -2.97660 D13 2.96195 0.00100 0.00000 0.01483 0.01472 2.97667 D14 0.78737 0.00100 0.00000 0.00883 0.00883 0.79620 D15 -1.21715 0.00149 0.00000 0.01244 0.01241 -1.20474 D16 -0.58815 -0.00297 0.00000 0.01816 0.01808 -0.57006 D17 -2.76272 -0.00298 0.00000 0.01216 0.01219 -2.75053 D18 1.51594 -0.00249 0.00000 0.01577 0.01578 1.53172 D19 1.81428 -0.00074 0.00000 -0.03379 -0.03364 1.78064 D20 -1.13601 0.00073 0.00000 -0.00663 -0.00643 -1.14244 D21 -0.00014 -0.00212 0.00000 -0.03812 -0.03812 -0.03826 D22 -2.95043 -0.00065 0.00000 -0.01096 -0.01091 -2.96134 D23 -2.71438 0.00204 0.00000 -0.04460 -0.04461 -2.75899 D24 0.61852 0.00351 0.00000 -0.01744 -0.01740 0.60112 D25 -3.12900 0.00076 0.00000 0.01010 0.01009 -3.11892 D26 0.82470 0.00355 0.00000 0.05528 0.05533 0.88003 D27 -1.12305 -0.00040 0.00000 0.01287 0.01272 -1.11033 D28 1.11663 0.00132 0.00000 0.00746 0.00747 1.12410 D29 -1.21285 0.00411 0.00000 0.05264 0.05272 -1.16014 D30 3.12258 0.00016 0.00000 0.01022 0.01011 3.13268 D31 -0.99936 0.00063 0.00000 0.00384 0.00373 -0.99563 D32 2.95434 0.00342 0.00000 0.04902 0.04898 3.00332 D33 1.00659 -0.00052 0.00000 0.00660 0.00637 1.01296 D34 0.98631 -0.00058 0.00000 -0.00993 -0.00985 0.97646 D35 2.99086 -0.00107 0.00000 -0.01355 -0.01344 2.97742 D36 -1.18836 -0.00058 0.00000 -0.01592 -0.01572 -1.20408 D37 -0.78661 -0.00100 0.00000 -0.00887 -0.00887 -0.79548 D38 1.21794 -0.00149 0.00000 -0.01250 -0.01247 1.20548 D39 -2.96127 -0.00100 0.00000 -0.01486 -0.01474 -2.97601 D40 2.76389 0.00298 0.00000 -0.01224 -0.01228 2.75161 D41 -1.51474 0.00249 0.00000 -0.01587 -0.01587 -1.53062 D42 0.58923 0.00297 0.00000 -0.01823 -0.01815 0.57108 D43 1.13624 -0.00073 0.00000 0.00660 0.00640 1.14264 D44 -1.81408 0.00074 0.00000 0.03380 0.03364 -1.78044 D45 2.95061 0.00065 0.00000 0.01092 0.01087 2.96148 D46 0.00029 0.00212 0.00000 0.03812 0.03811 0.03840 D47 -0.61879 -0.00351 0.00000 0.01745 0.01741 -0.60137 D48 2.71408 -0.00204 0.00000 0.04464 0.04466 2.75874 D49 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D50 1.80802 0.00071 0.00000 -0.02911 -0.02875 1.77927 D51 -1.92011 -0.00474 0.00000 -0.01514 -0.01508 -1.93519 D52 -1.80764 -0.00071 0.00000 0.02903 0.02867 -1.77897 D53 0.00031 0.00000 0.00000 -0.00003 -0.00003 0.00028 D54 2.55537 -0.00545 0.00000 0.01393 0.01364 2.56901 D55 1.92011 0.00474 0.00000 0.01511 0.01504 1.93515 D56 -2.55513 0.00546 0.00000 -0.01395 -0.01366 -2.56879 D57 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D58 1.89164 0.00057 0.00000 0.01045 0.01053 1.90217 D59 -2.77842 0.00593 0.00000 0.02804 0.02815 -2.75028 D60 -0.09665 -0.00019 0.00000 0.01274 0.01265 -0.08400 D61 -1.89192 -0.00056 0.00000 -0.01036 -0.01044 -1.90236 D62 0.09677 0.00019 0.00000 -0.01276 -0.01267 0.08410 D63 2.77824 -0.00594 0.00000 -0.02805 -0.02815 2.75009 D64 -0.00069 0.00000 0.00000 0.00004 0.00004 -0.00064 D65 2.18034 -0.00169 0.00000 -0.00363 -0.00370 2.17664 D66 -2.08909 -0.00126 0.00000 -0.00095 -0.00099 -2.09008 D67 -2.18180 0.00169 0.00000 0.00371 0.00378 -2.17802 D68 -0.00078 0.00000 0.00000 0.00004 0.00004 -0.00073 D69 2.01298 0.00043 0.00000 0.00272 0.00275 2.01574 D70 2.08757 0.00126 0.00000 0.00105 0.00108 2.08866 D71 -2.01459 -0.00043 0.00000 -0.00262 -0.00266 -2.01724 D72 -0.00083 0.00000 0.00000 0.00005 0.00005 -0.00078 D73 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D74 2.95174 -0.00148 0.00000 -0.02765 -0.02778 2.92395 D75 -2.95181 0.00149 0.00000 0.02763 0.02776 -2.92405 D76 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D77 0.15296 0.00081 0.00000 -0.01899 -0.01899 0.13397 D78 -1.88868 -0.00386 0.00000 -0.05139 -0.05161 -1.94029 D79 2.17580 0.00390 0.00000 0.01858 0.01886 2.19467 D80 -0.15300 -0.00081 0.00000 0.01899 0.01899 -0.13401 D81 1.88862 0.00385 0.00000 0.05140 0.05162 1.94024 D82 -2.17583 -0.00390 0.00000 -0.01859 -0.01887 -2.19469 Item Value Threshold Converged? Maximum Force 0.015156 0.000450 NO RMS Force 0.003565 0.000300 NO Maximum Displacement 0.191245 0.001800 NO RMS Displacement 0.039254 0.001200 NO Predicted change in Energy=-4.136009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259026 0.722335 0.033143 2 6 0 -1.259233 3.446124 0.032493 3 6 0 -2.963476 1.390251 -1.255192 4 1 0 -2.609802 0.705529 -2.008445 5 6 0 -2.963346 2.777802 -1.255321 6 1 0 -2.609733 3.462277 -2.008848 7 1 0 -1.410370 4.520656 -0.051305 8 1 0 -1.410099 -0.352243 -0.050102 9 6 0 -0.192354 2.860135 -0.865968 10 1 0 -0.287964 3.253510 -1.888373 11 1 0 0.784790 3.219123 -0.506613 12 6 0 -0.192566 1.308018 -0.865989 13 1 0 -0.289033 0.914704 -1.888345 14 1 0 0.784750 0.948728 -0.507406 15 6 0 -1.634101 1.380092 1.194072 16 1 0 -2.109544 0.836420 2.005747 17 6 0 -1.634247 2.788899 1.193757 18 1 0 -2.109832 3.332861 2.005148 19 8 0 -4.080740 0.933333 -0.555860 20 8 0 -4.080618 3.234998 -0.556107 21 6 0 -4.732966 2.084268 -0.012269 22 1 0 -4.629330 2.084367 1.079853 23 1 0 -5.785425 2.084284 -0.327106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723790 0.000000 3 C 2.238541 2.964657 0.000000 4 H 2.448052 3.674279 1.077645 0.000000 5 C 2.964759 2.238106 1.387551 2.233048 0.000000 6 H 3.674428 2.447689 2.233030 2.756749 1.077660 7 H 3.802273 1.088340 3.696068 4.452441 2.626582 8 H 1.088333 3.802259 2.627071 2.528492 3.696256 9 C 2.552720 1.512894 3.160881 3.433895 2.799424 10 H 3.322956 2.161062 3.321297 3.449283 2.790112 11 H 3.271464 2.126075 4.237292 4.482957 3.847578 12 C 1.512878 2.552753 2.799318 2.740662 3.160549 13 H 2.161020 3.322498 2.789206 2.333270 3.320212 14 H 2.126139 3.272055 3.847509 3.719576 4.237112 15 C 1.386031 2.399642 2.786797 3.415134 3.117694 16 H 2.151177 3.380432 3.416087 4.047360 3.890052 17 C 2.399688 1.386043 3.117758 3.942871 2.786505 18 H 3.380462 2.151212 3.890021 4.823046 3.415733 19 O 2.890244 3.823765 1.395033 2.079797 2.267130 20 O 3.823882 2.889851 2.267117 3.266619 1.395071 21 C 3.731646 3.731417 2.271038 3.223890 2.271062 22 H 3.782814 3.782711 2.951153 3.939197 2.951168 23 H 4.740567 4.740288 3.050644 3.848695 3.050685 6 7 8 9 10 6 H 0.000000 7 H 2.527966 0.000000 8 H 4.452681 4.872899 0.000000 9 C 2.740889 2.214627 3.530993 0.000000 10 H 2.334247 2.498055 4.199986 1.099635 0.000000 11 H 3.720030 2.592300 4.216705 1.101280 1.749641 12 C 3.433608 3.530978 2.214616 1.552117 2.199843 13 H 3.448232 4.199405 2.498216 2.199841 2.338806 14 H 4.482720 4.217256 2.592107 2.176413 2.893062 15 C 3.942848 3.385877 2.144558 2.917693 3.850098 16 H 4.823099 4.277137 2.475612 4.002223 4.932003 17 C 3.414921 2.144593 3.385882 2.515273 3.395271 18 H 4.047074 2.475702 4.277109 3.484752 4.299419 19 O 3.266587 4.500481 3.006795 4.350664 4.641547 20 O 2.079811 3.006321 4.500667 3.918563 4.019888 21 C 3.223872 4.120334 4.120614 4.684862 4.964367 22 H 3.939224 4.192461 4.192530 4.906607 5.387460 23 H 3.848654 5.015285 5.015662 5.672280 5.833243 11 12 13 14 15 11 H 0.000000 12 C 2.176396 0.000000 13 H 2.893549 1.099642 0.000000 14 H 2.270396 1.101280 1.749617 0.000000 15 C 3.482155 2.515367 3.395157 2.988636 0.000000 16 H 4.512915 3.484835 4.299342 3.834774 1.086481 17 C 2.987991 2.917877 3.849877 3.483063 1.408808 18 H 3.834151 4.002415 4.931742 4.513936 2.167365 19 O 5.375932 3.918477 4.019068 4.865755 3.041035 20 O 4.865686 4.350429 4.640554 5.375984 3.534013 21 C 5.654901 4.684724 4.963475 5.655069 3.399130 22 H 5.754759 4.906516 5.386696 5.755114 3.079033 23 H 6.669918 5.672130 5.832299 6.670022 4.476981 16 17 18 19 20 16 H 0.000000 17 C 2.167351 0.000000 18 H 2.496441 1.086476 0.000000 19 O 3.233703 3.534064 4.025043 0.000000 20 O 4.025097 3.040684 3.233203 2.301664 0.000000 21 C 3.537210 3.398980 3.536918 1.430224 1.430209 22 H 2.960401 3.078939 2.960199 2.073978 2.073983 23 H 4.528959 4.476805 4.528613 2.069533 2.069529 21 22 23 21 C 0.000000 22 H 1.097028 0.000000 23 H 1.098541 1.821013 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042043 1.361868 0.294202 2 6 0 -1.041801 -1.361922 0.293635 3 6 0 0.698637 0.693927 -0.944732 4 1 0 0.366694 1.378625 -1.707832 5 6 0 0.698519 -0.693625 -0.944825 6 1 0 0.366654 -1.378124 -1.708158 7 1 0 -0.888318 -2.436455 0.214235 8 1 0 -0.888652 2.436443 0.215291 9 6 0 -2.082494 -0.775965 -0.635053 10 1 0 -1.957616 -1.169368 -1.654286 11 1 0 -3.069534 -1.134950 -0.303842 12 6 0 -2.082290 0.776152 -0.635111 13 1 0 -1.956563 1.169437 -1.654293 14 1 0 -3.069485 1.135445 -0.304698 15 6 0 -0.700393 0.704146 1.465423 16 1 0 -0.248413 1.247844 2.290376 17 6 0 -0.700230 -0.704662 1.465152 18 1 0 -0.248094 -1.248598 2.289856 19 8 0 1.795395 1.150871 -0.213676 20 8 0 1.795294 -1.150793 -0.213862 21 6 0 2.431779 -0.000044 0.348418 22 1 0 2.296883 -0.000112 1.437121 23 1 0 3.492830 -0.000062 0.063877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9383536 1.0404527 0.9659825 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9676278642 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= 225 RedAO= T EigKep= 9.77D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000013 0.013835 -0.000002 Ang= 1.59 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. 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) = -500.506942131 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004444609 0.000575227 -0.006689333 2 6 -0.004440368 -0.000578347 -0.006686238 3 6 -0.000589101 -0.006650660 0.006694940 4 1 0.000002088 0.002544995 -0.004462319 5 6 -0.000587442 0.006664008 0.006678236 6 1 -0.000003282 -0.002554885 -0.004461566 7 1 0.000921612 0.000050292 0.001939693 8 1 0.000920873 -0.000053302 0.001934695 9 6 0.004662730 0.002832729 0.000148863 10 1 -0.000394025 -0.000006285 0.001475572 11 1 -0.001569505 -0.000623516 -0.001120410 12 6 0.004664301 -0.002832292 0.000141052 13 1 -0.000389361 0.000004289 0.001477421 14 1 -0.001568964 0.000626798 -0.001116311 15 6 0.002813309 0.004591072 0.004884471 16 1 -0.000813090 0.000015291 -0.000394124 17 6 0.002819855 -0.004588628 0.004887092 18 1 -0.000814238 -0.000016219 -0.000393212 19 8 -0.001758568 0.004350363 -0.000196190 20 8 -0.001757520 -0.004350251 -0.000198304 21 6 0.005746294 -0.000000939 -0.006427758 22 1 -0.002896408 -0.000000271 -0.000578012 23 1 -0.000524579 0.000000531 0.002461742 ------------------------------------------------------------------- Cartesian Forces: Max 0.006694940 RMS 0.003147841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003763807 RMS 0.001151191 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04015 0.00021 0.00189 0.00249 0.00407 Eigenvalues --- 0.01337 0.01398 0.01493 0.01575 0.02272 Eigenvalues --- 0.02364 0.02511 0.02847 0.03233 0.03471 Eigenvalues --- 0.03553 0.03984 0.04265 0.04617 0.05129 Eigenvalues --- 0.05137 0.05433 0.07109 0.07208 0.07367 Eigenvalues --- 0.07573 0.07789 0.08408 0.09179 0.09435 Eigenvalues --- 0.09510 0.10005 0.10477 0.10878 0.11685 Eigenvalues --- 0.11734 0.12636 0.14488 0.18556 0.19061 Eigenvalues --- 0.23530 0.25305 0.25725 0.26064 0.28473 Eigenvalues --- 0.29689 0.29917 0.30248 0.31297 0.31682 Eigenvalues --- 0.32011 0.32542 0.33699 0.35080 0.35087 Eigenvalues --- 0.35790 0.35867 0.37431 0.38571 0.38936 Eigenvalues --- 0.41349 0.41610 0.43692 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 -0.55972 -0.55958 0.17847 -0.17842 -0.14490 D59 R10 D47 D24 D48 1 0.14483 0.12732 -0.11984 0.11979 -0.11642 RFO step: Lambda0=5.389001401D-04 Lambda=-2.32984942D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03429162 RMS(Int)= 0.00046271 Iteration 2 RMS(Cart)= 0.00050871 RMS(Int)= 0.00009384 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23023 0.00090 0.00000 0.10688 0.10692 4.33715 R2 2.05665 -0.00022 0.00000 -0.00037 -0.00037 2.05628 R3 2.85893 0.00114 0.00000 0.00281 0.00281 2.86173 R4 2.61922 0.00376 0.00000 -0.00421 -0.00426 2.61496 R5 4.22941 0.00091 0.00000 0.10724 0.10728 4.33669 R6 2.05666 -0.00023 0.00000 -0.00038 -0.00038 2.05628 R7 2.85895 0.00114 0.00000 0.00279 0.00278 2.86174 R8 2.61924 0.00376 0.00000 -0.00423 -0.00428 2.61496 R9 2.03645 0.00150 0.00000 0.00424 0.00424 2.04070 R10 2.62209 0.00185 0.00000 -0.00943 -0.00936 2.61273 R11 2.63623 -0.00135 0.00000 -0.01125 -0.01127 2.62496 R12 2.03648 0.00150 0.00000 0.00422 0.00422 2.04070 R13 2.63630 -0.00135 0.00000 -0.01129 -0.01131 2.62499 R14 2.07801 -0.00134 0.00000 -0.00413 -0.00413 2.07388 R15 2.08112 -0.00196 0.00000 -0.00653 -0.00653 2.07459 R16 2.93308 0.00099 0.00000 0.00980 0.00977 2.94285 R17 2.07802 -0.00134 0.00000 -0.00414 -0.00414 2.07388 R18 2.08112 -0.00196 0.00000 -0.00653 -0.00653 2.07458 R19 2.05315 0.00005 0.00000 0.00040 0.00040 2.05355 R20 2.66226 -0.00346 0.00000 0.00302 0.00292 2.66518 R21 2.05314 0.00005 0.00000 0.00041 0.00041 2.05355 R22 2.70273 -0.00344 0.00000 -0.01144 -0.01139 2.69134 R23 2.70270 -0.00344 0.00000 -0.01142 -0.01138 2.69132 R24 2.07308 -0.00085 0.00000 0.00084 0.00084 2.07393 R25 2.07594 -0.00020 0.00000 0.00265 0.00265 2.07859 A1 1.71619 0.00007 0.00000 0.01368 0.01377 1.72996 A2 1.65006 0.00033 0.00000 -0.00863 -0.00871 1.64135 A3 1.70562 0.00109 0.00000 0.00277 0.00280 1.70842 A4 2.02043 -0.00019 0.00000 0.00420 0.00422 2.02465 A5 2.08871 -0.00031 0.00000 -0.00994 -0.01004 2.07867 A6 2.09999 -0.00012 0.00000 0.00269 0.00275 2.10274 A7 1.71609 0.00007 0.00000 0.01368 0.01376 1.72985 A8 1.65044 0.00033 0.00000 -0.00879 -0.00887 1.64157 A9 1.70569 0.00109 0.00000 0.00277 0.00280 1.70849 A10 2.02041 -0.00019 0.00000 0.00422 0.00424 2.02466 A11 2.08874 -0.00031 0.00000 -0.00995 -0.01006 2.07868 A12 2.09983 -0.00012 0.00000 0.00275 0.00281 2.10264 A13 1.53360 0.00088 0.00000 0.00963 0.00925 1.54285 A14 1.87376 -0.00034 0.00000 -0.00503 -0.00497 1.86880 A15 1.79627 0.00235 0.00000 0.01287 0.01285 1.80912 A16 2.25918 -0.00152 0.00000 -0.03896 -0.03892 2.22026 A17 1.98792 0.00122 0.00000 0.02904 0.02896 2.01689 A18 1.90461 -0.00103 0.00000 0.00218 0.00207 1.90668 A19 1.87405 -0.00034 0.00000 -0.00518 -0.00511 1.86894 A20 1.53362 0.00088 0.00000 0.00966 0.00927 1.54289 A21 1.79624 0.00235 0.00000 0.01283 0.01281 1.80905 A22 2.25912 -0.00152 0.00000 -0.03893 -0.03889 2.22023 A23 1.90456 -0.00103 0.00000 0.00222 0.00211 1.90667 A24 1.98787 0.00121 0.00000 0.02906 0.02899 2.01686 A25 1.93081 -0.00056 0.00000 -0.00560 -0.00557 1.92523 A26 1.88143 0.00056 0.00000 0.00269 0.00272 1.88414 A27 1.96843 -0.00042 0.00000 0.00024 0.00017 1.96860 A28 1.83788 -0.00013 0.00000 0.00022 0.00021 1.83809 A29 1.93661 0.00053 0.00000 0.00192 0.00192 1.93853 A30 1.90297 0.00005 0.00000 0.00067 0.00070 1.90367 A31 1.96841 -0.00042 0.00000 0.00025 0.00017 1.96858 A32 1.93076 -0.00056 0.00000 -0.00559 -0.00556 1.92520 A33 1.88153 0.00057 0.00000 0.00266 0.00268 1.88421 A34 1.93660 0.00053 0.00000 0.00193 0.00194 1.93854 A35 1.90299 0.00005 0.00000 0.00065 0.00069 1.90368 A36 1.83784 -0.00013 0.00000 0.00023 0.00022 1.83806 A37 2.10214 -0.00008 0.00000 -0.00570 -0.00586 2.09627 A38 2.06508 -0.00010 0.00000 0.00307 0.00301 2.06810 A39 2.09499 0.00005 0.00000 -0.00306 -0.00324 2.09176 A40 2.06500 -0.00010 0.00000 0.00311 0.00305 2.06805 A41 2.10218 -0.00008 0.00000 -0.00572 -0.00588 2.09631 A42 2.09502 0.00005 0.00000 -0.00308 -0.00326 2.09177 A43 1.86731 0.00060 0.00000 -0.00231 -0.00270 1.86461 A44 1.86732 0.00060 0.00000 -0.00232 -0.00271 1.86461 A45 1.87019 0.00084 0.00000 0.00782 0.00747 1.87767 A46 1.91279 0.00062 0.00000 0.00461 0.00464 1.91743 A47 1.90497 0.00035 0.00000 0.00997 0.00990 1.91487 A48 1.91281 0.00062 0.00000 0.00460 0.00464 1.91745 A49 1.90498 0.00035 0.00000 0.00997 0.00990 1.91487 A50 1.95608 -0.00264 0.00000 -0.03502 -0.03501 1.92107 D1 -0.88015 -0.00166 0.00000 -0.04812 -0.04813 -0.92828 D2 3.11880 -0.00029 0.00000 -0.00896 -0.00894 3.10986 D3 1.11026 -0.00006 0.00000 -0.01522 -0.01507 1.09519 D4 1.15996 -0.00177 0.00000 -0.04335 -0.04340 1.11657 D5 -1.12427 -0.00040 0.00000 -0.00420 -0.00421 -1.12847 D6 -3.13281 -0.00017 0.00000 -0.01045 -0.01034 3.14004 D7 -3.00342 -0.00164 0.00000 -0.04190 -0.04190 -3.04532 D8 0.99554 -0.00027 0.00000 -0.00275 -0.00271 0.99283 D9 -1.01301 -0.00004 0.00000 -0.00900 -0.00884 -1.02185 D10 1.20481 0.00032 0.00000 0.00968 0.00963 1.21444 D11 -0.97566 0.00036 0.00000 0.01128 0.01125 -0.96441 D12 -2.97660 0.00050 0.00000 0.01245 0.01242 -2.96419 D13 2.97667 0.00054 0.00000 0.02144 0.02144 2.99810 D14 0.79620 0.00058 0.00000 0.02303 0.02305 0.81925 D15 -1.20474 0.00072 0.00000 0.02420 0.02422 -1.18052 D16 -0.57006 -0.00114 0.00000 0.01117 0.01115 -0.55891 D17 -2.75053 -0.00110 0.00000 0.01277 0.01277 -2.73776 D18 1.53172 -0.00096 0.00000 0.01394 0.01393 1.54565 D19 1.78064 -0.00042 0.00000 -0.03272 -0.03266 1.74798 D20 -1.14244 0.00027 0.00000 -0.00314 -0.00306 -1.14549 D21 -0.03826 -0.00110 0.00000 -0.04784 -0.04779 -0.08605 D22 -2.96134 -0.00041 0.00000 -0.01826 -0.01819 -2.97953 D23 -2.75899 0.00062 0.00000 -0.04057 -0.04058 -2.79957 D24 0.60112 0.00131 0.00000 -0.01099 -0.01098 0.59014 D25 -3.11892 0.00029 0.00000 0.00918 0.00915 -3.10977 D26 0.88003 0.00166 0.00000 0.04833 0.04834 0.92837 D27 -1.11033 0.00006 0.00000 0.01541 0.01525 -1.09508 D28 1.12410 0.00041 0.00000 0.00442 0.00443 1.12853 D29 -1.16014 0.00178 0.00000 0.04357 0.04362 -1.11652 D30 3.13268 0.00018 0.00000 0.01065 0.01053 -3.13997 D31 -0.99563 0.00027 0.00000 0.00294 0.00290 -0.99272 D32 3.00332 0.00164 0.00000 0.04209 0.04209 3.04541 D33 1.01296 0.00004 0.00000 0.00917 0.00901 1.02196 D34 0.97646 -0.00037 0.00000 -0.01156 -0.01153 0.96493 D35 2.97742 -0.00050 0.00000 -0.01273 -0.01270 2.96472 D36 -1.20408 -0.00032 0.00000 -0.00993 -0.00988 -1.21395 D37 -0.79548 -0.00058 0.00000 -0.02323 -0.02325 -0.81872 D38 1.20548 -0.00072 0.00000 -0.02440 -0.02441 1.18106 D39 -2.97601 -0.00054 0.00000 -0.02160 -0.02159 -2.99761 D40 2.75161 0.00110 0.00000 -0.01313 -0.01313 2.73848 D41 -1.53062 0.00096 0.00000 -0.01431 -0.01430 -1.54492 D42 0.57108 0.00114 0.00000 -0.01150 -0.01148 0.55960 D43 1.14264 -0.00027 0.00000 0.00308 0.00300 1.14564 D44 -1.78044 0.00042 0.00000 0.03266 0.03261 -1.74783 D45 2.96148 0.00041 0.00000 0.01819 0.01811 2.97959 D46 0.03840 0.00110 0.00000 0.04777 0.04772 0.08612 D47 -0.60137 -0.00131 0.00000 0.01111 0.01110 -0.59027 D48 2.75874 -0.00062 0.00000 0.04069 0.04070 2.79944 D49 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D50 1.77927 0.00016 0.00000 -0.01063 -0.01057 1.76869 D51 -1.93519 -0.00207 0.00000 -0.01344 -0.01339 -1.94858 D52 -1.77897 -0.00016 0.00000 0.01034 0.01028 -1.76869 D53 0.00028 0.00000 0.00000 -0.00020 -0.00020 0.00008 D54 2.56901 -0.00223 0.00000 -0.00300 -0.00301 2.56600 D55 1.93515 0.00207 0.00000 0.01334 0.01329 1.94844 D56 -2.56879 0.00223 0.00000 0.00280 0.00281 -2.56598 D57 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D58 1.90217 0.00031 0.00000 0.03106 0.03103 1.93320 D59 -2.75028 0.00269 0.00000 0.05521 0.05549 -2.69478 D60 -0.08400 -0.00002 0.00000 0.02970 0.02959 -0.05441 D61 -1.90236 -0.00031 0.00000 -0.03089 -0.03086 -1.93322 D62 0.08410 0.00002 0.00000 -0.02970 -0.02959 0.05450 D63 2.75009 -0.00269 0.00000 -0.05506 -0.05533 2.69475 D64 -0.00064 0.00000 0.00000 0.00020 0.00020 -0.00044 D65 2.17664 -0.00064 0.00000 -0.00551 -0.00553 2.17112 D66 -2.09008 -0.00047 0.00000 -0.00375 -0.00375 -2.09383 D67 -2.17802 0.00064 0.00000 0.00594 0.00596 -2.17206 D68 -0.00073 0.00000 0.00000 0.00023 0.00023 -0.00050 D69 2.01574 0.00017 0.00000 0.00199 0.00201 2.01774 D70 2.08866 0.00047 0.00000 0.00420 0.00420 2.09286 D71 -2.01724 -0.00017 0.00000 -0.00151 -0.00152 -2.01877 D72 -0.00078 0.00000 0.00000 0.00025 0.00025 -0.00053 D73 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D74 2.92395 -0.00070 0.00000 -0.02982 -0.02988 2.89407 D75 -2.92405 0.00070 0.00000 0.02979 0.02985 -2.89420 D76 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D77 0.13397 0.00015 0.00000 -0.04691 -0.04689 0.08708 D78 -1.94029 -0.00142 0.00000 -0.05944 -0.05943 -1.99972 D79 2.19467 0.00122 0.00000 -0.02539 -0.02534 2.16932 D80 -0.13401 -0.00015 0.00000 0.04691 0.04689 -0.08712 D81 1.94024 0.00142 0.00000 0.05944 0.05943 1.99967 D82 -2.19469 -0.00122 0.00000 0.02538 0.02534 -2.16936 Item Value Threshold Converged? Maximum Force 0.003764 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.211461 0.001800 NO RMS Displacement 0.034261 0.001200 NO Predicted change in Energy=-9.764303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226873 0.718933 0.055623 2 6 0 -1.227042 3.449508 0.055096 3 6 0 -2.991934 1.392708 -1.247514 4 1 0 -2.627141 0.739473 -2.026214 5 6 0 -2.991834 2.775307 -1.247752 6 1 0 -2.627000 3.428194 -2.026727 7 1 0 -1.368501 4.526616 -0.007094 8 1 0 -1.368215 -0.358217 -0.006111 9 6 0 -0.181039 2.862742 -0.869505 10 1 0 -0.306684 3.257265 -1.885851 11 1 0 0.802422 3.221391 -0.538764 12 6 0 -0.181172 1.305453 -0.869471 13 1 0 -0.307392 0.910899 -1.885738 14 1 0 0.802399 0.946640 -0.539234 15 6 0 -1.585784 1.379257 1.217514 16 1 0 -2.075958 0.838504 2.022632 17 6 0 -1.585912 2.789612 1.217246 18 1 0 -2.076233 3.330592 2.022122 19 8 0 -4.105069 0.935065 -0.553965 20 8 0 -4.104963 3.233336 -0.554417 21 6 0 -4.777087 2.084336 -0.048103 22 1 0 -4.741230 2.084541 1.048786 23 1 0 -5.822023 2.084316 -0.391594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730575 0.000000 3 C 2.295120 3.007003 0.000000 4 H 2.509026 3.692752 1.079890 0.000000 5 C 3.007082 2.294875 1.382599 2.209892 0.000000 6 H 3.692781 2.508850 2.209877 2.688721 1.079893 7 H 3.810832 1.088136 3.741063 4.472524 2.691008 8 H 1.088137 3.810833 2.691335 2.621189 3.741227 9 C 2.558426 1.514365 3.194529 3.439427 2.837478 10 H 3.325537 2.156685 3.330858 3.426878 2.801693 11 H 3.276222 2.126836 4.271247 4.487129 3.885619 12 C 1.514363 2.558445 2.837413 2.764263 3.194274 13 H 2.156659 3.325226 2.801113 2.330312 3.330055 14 H 2.126887 3.276615 3.885563 3.743764 4.271091 15 C 1.383776 2.401218 2.837922 3.466340 3.162825 16 H 2.145780 3.377751 3.440932 4.087391 3.909660 17 C 2.401247 1.383778 3.162796 3.975834 2.837787 18 H 3.377764 2.145799 3.909529 4.838018 3.440747 19 O 2.949970 3.869939 1.389071 2.095243 2.259895 20 O 3.870112 2.949689 2.259895 3.251076 1.389086 21 C 3.805142 3.804887 2.259139 3.216186 2.259144 22 H 3.898970 3.898727 2.968445 3.966636 2.968439 23 H 4.814528 4.814264 3.036499 3.832474 3.036519 6 7 8 9 10 6 H 0.000000 7 H 2.620928 0.000000 8 H 4.472621 4.884833 0.000000 9 C 2.764349 2.218624 3.539691 0.000000 10 H 2.330864 2.503684 4.210936 1.097449 0.000000 11 H 3.744027 2.588280 4.220069 1.097823 1.745293 12 C 3.439091 3.539680 2.218617 1.557289 2.204167 13 H 3.425965 4.210541 2.503797 2.204174 2.346366 14 H 4.486817 4.220451 2.588134 2.178916 2.895243 15 C 3.975849 3.384190 2.136215 2.920562 3.846282 16 H 4.838125 4.268777 2.459439 4.006584 4.925137 17 C 3.466267 2.136225 3.384202 2.516653 3.388854 18 H 4.087303 2.459487 4.268762 3.488860 4.290562 19 O 3.251063 4.548309 3.076214 4.383323 4.646963 20 O 2.095242 3.075770 4.548591 3.953960 4.024948 21 C 3.216175 4.193432 4.193834 4.733315 4.973689 22 H 3.966629 4.295802 4.296174 5.008071 5.445417 23 H 3.832472 5.093774 5.094210 5.714459 5.833316 11 12 13 14 15 11 H 0.000000 12 C 2.178909 0.000000 13 H 2.895583 1.097452 0.000000 14 H 2.274752 1.097823 1.745276 0.000000 15 C 3.490201 2.516722 3.388778 2.996121 0.000000 16 H 4.530340 3.488914 4.290504 3.854840 1.086692 17 C 2.995687 2.920687 3.846126 3.490816 1.410355 18 H 3.854441 4.006714 4.924944 4.531036 2.166942 19 O 5.413963 3.953948 4.024494 4.907504 3.111630 20 O 4.907425 4.383164 4.646253 5.414001 3.594942 21 C 5.715293 4.733259 4.973131 5.715438 3.504759 22 H 5.877485 5.008075 5.444978 5.877793 3.237705 23 H 6.722936 5.714385 5.832712 6.723025 4.586072 16 17 18 19 20 16 H 0.000000 17 C 2.166937 0.000000 18 H 2.492088 1.086692 0.000000 19 O 3.281078 3.594814 4.060906 0.000000 20 O 4.061190 3.111478 3.280816 2.298271 0.000000 21 C 3.624381 3.504586 3.624031 1.424195 1.424186 22 H 3.099139 3.237520 3.098748 2.072392 2.072396 23 H 4.627476 4.585897 4.627113 2.072456 2.072451 21 22 23 21 C 0.000000 22 H 1.097474 0.000000 23 H 1.099944 1.800780 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.078524 1.365287 0.294786 2 6 0 -1.078264 -1.365288 0.294682 3 6 0 0.742265 0.691372 -0.929200 4 1 0 0.412125 1.344478 -1.723318 5 6 0 0.742210 -0.691227 -0.929233 6 1 0 0.412075 -1.344244 -1.723430 7 1 0 -0.934175 -2.442401 0.238948 8 1 0 -0.934626 2.442432 0.239178 9 6 0 -2.082520 -0.778694 -0.675205 10 1 0 -1.912199 -1.173367 -1.684967 11 1 0 -3.079592 -1.137325 -0.388070 12 6 0 -2.082428 0.778595 -0.675402 13 1 0 -1.911556 1.172999 -1.685179 14 1 0 -3.079605 1.137426 -0.388883 15 6 0 -0.771147 0.705148 1.471465 16 1 0 -0.316942 1.246038 2.297320 17 6 0 -0.770972 -0.705207 1.471416 18 1 0 -0.316583 -1.246050 2.297200 19 8 0 1.823745 1.149154 -0.187342 20 8 0 1.823716 -1.149117 -0.187449 21 6 0 2.472846 -0.000020 0.347818 22 1 0 2.388687 -0.000061 1.442061 23 1 0 3.531904 -0.000018 0.050708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9292333 1.0121600 0.9436212 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.2917165310 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000060 0.008427 -0.000008 Ang= 0.97 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. 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) = -500.507971945 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 -0.000494266 0.000000121 -0.000888127 2 6 -0.000494278 0.000000847 -0.000888270 3 6 0.000630988 -0.001143961 0.000484309 4 1 -0.000208679 0.000250447 -0.000487287 5 6 0.000633379 0.001145917 0.000479640 6 1 -0.000209984 -0.000252322 -0.000489438 7 1 0.000207195 0.000044234 0.000254062 8 1 0.000205943 -0.000043691 0.000252104 9 6 0.000477421 0.000106348 0.000190838 10 1 -0.000087308 -0.000017822 0.000020707 11 1 0.000049161 0.000022740 -0.000072820 12 6 0.000476243 -0.000106009 0.000191201 13 1 -0.000085349 0.000017254 0.000020462 14 1 0.000048970 -0.000021888 -0.000070669 15 6 0.000388750 0.000421185 0.000555924 16 1 0.000031619 0.000000567 0.000051006 17 6 0.000389406 -0.000423454 0.000558475 18 1 0.000032089 -0.000000776 0.000051239 19 8 -0.000631735 0.000158781 0.000069139 20 8 -0.000633423 -0.000158346 0.000068762 21 6 -0.000483529 -0.000000127 0.000056074 22 1 -0.000180638 -0.000000152 -0.000188940 23 1 -0.000061974 0.000000108 -0.000218391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145917 RMS 0.000379698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795279 RMS 0.000230202 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03888 0.00021 0.00188 0.00247 0.00407 Eigenvalues --- 0.01336 0.01419 0.01493 0.01590 0.02271 Eigenvalues --- 0.02363 0.02510 0.02803 0.03158 0.03470 Eigenvalues --- 0.03553 0.03984 0.04260 0.04616 0.05129 Eigenvalues --- 0.05136 0.05411 0.07105 0.07187 0.07366 Eigenvalues --- 0.07477 0.07815 0.08406 0.09139 0.09431 Eigenvalues --- 0.09472 0.09975 0.10477 0.10873 0.11674 Eigenvalues --- 0.11712 0.12628 0.14482 0.18550 0.18981 Eigenvalues --- 0.23521 0.25299 0.25724 0.26046 0.28472 Eigenvalues --- 0.29686 0.29902 0.30248 0.31297 0.31680 Eigenvalues --- 0.31961 0.32540 0.33697 0.35080 0.35086 Eigenvalues --- 0.35789 0.35866 0.37421 0.38571 0.38921 Eigenvalues --- 0.41344 0.41605 0.43677 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 0.56264 0.56253 -0.17336 0.17336 0.15317 D59 R10 D47 D24 D16 1 -0.15315 -0.12480 0.11794 -0.11792 0.11222 RFO step: Lambda0=6.049829187D-06 Lambda=-1.71115790D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02246513 RMS(Int)= 0.00040713 Iteration 2 RMS(Cart)= 0.00048885 RMS(Int)= 0.00009889 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33715 0.00050 0.00000 0.01920 0.01919 4.35634 R2 2.05628 0.00000 0.00000 0.00013 0.00013 2.05641 R3 2.86173 0.00018 0.00000 0.00064 0.00066 2.86239 R4 2.61496 0.00047 0.00000 -0.00030 -0.00032 2.61464 R5 4.33669 0.00051 0.00000 0.02003 0.02002 4.35671 R6 2.05628 0.00000 0.00000 0.00013 0.00013 2.05641 R7 2.86174 0.00018 0.00000 0.00061 0.00063 2.86237 R8 2.61496 0.00047 0.00000 -0.00033 -0.00035 2.61461 R9 2.04070 0.00013 0.00000 0.00081 0.00081 2.04151 R10 2.61273 0.00080 0.00000 0.00042 0.00042 2.61316 R11 2.62496 0.00071 0.00000 0.00078 0.00078 2.62575 R12 2.04070 0.00013 0.00000 0.00080 0.00080 2.04150 R13 2.62499 0.00071 0.00000 0.00069 0.00070 2.62569 R14 2.07388 -0.00002 0.00000 0.00007 0.00007 2.07395 R15 2.07459 0.00003 0.00000 0.00013 0.00013 2.07471 R16 2.94285 0.00000 0.00000 0.00063 0.00069 2.94354 R17 2.07388 -0.00001 0.00000 0.00006 0.00006 2.07394 R18 2.07458 0.00003 0.00000 0.00012 0.00012 2.07471 R19 2.05355 0.00002 0.00000 0.00001 0.00001 2.05357 R20 2.66518 -0.00027 0.00000 0.00066 0.00062 2.66580 R21 2.05355 0.00002 0.00000 0.00002 0.00002 2.05357 R22 2.69134 0.00006 0.00000 -0.00009 -0.00011 2.69123 R23 2.69132 0.00006 0.00000 -0.00004 -0.00006 2.69127 R24 2.07393 -0.00019 0.00000 -0.00021 -0.00021 2.07371 R25 2.07859 0.00013 0.00000 0.00190 0.00190 2.08049 A1 1.72996 -0.00001 0.00000 0.00541 0.00542 1.73539 A2 1.64135 -0.00003 0.00000 -0.00097 -0.00101 1.64034 A3 1.70842 0.00033 0.00000 0.00014 0.00017 1.70859 A4 2.02465 0.00000 0.00000 -0.00015 -0.00013 2.02452 A5 2.07867 -0.00001 0.00000 -0.00176 -0.00179 2.07687 A6 2.10274 -0.00012 0.00000 0.00007 0.00006 2.10280 A7 1.72985 -0.00001 0.00000 0.00549 0.00550 1.73536 A8 1.64157 -0.00003 0.00000 -0.00129 -0.00133 1.64024 A9 1.70849 0.00033 0.00000 -0.00002 0.00000 1.70849 A10 2.02466 0.00000 0.00000 -0.00015 -0.00012 2.02454 A11 2.07868 -0.00001 0.00000 -0.00177 -0.00180 2.07688 A12 2.10264 -0.00012 0.00000 0.00024 0.00023 2.10287 A13 1.54285 -0.00003 0.00000 0.00315 0.00312 1.54596 A14 1.86880 -0.00011 0.00000 -0.00094 -0.00093 1.86786 A15 1.80912 0.00078 0.00000 0.00223 0.00233 1.81145 A16 2.22026 -0.00005 0.00000 -0.00592 -0.00587 2.21439 A17 2.01689 0.00004 0.00000 0.00333 0.00342 2.02030 A18 1.90668 -0.00029 0.00000 0.00025 0.00007 1.90675 A19 1.86894 -0.00011 0.00000 -0.00118 -0.00117 1.86777 A20 1.54289 -0.00003 0.00000 0.00294 0.00291 1.54580 A21 1.80905 0.00078 0.00000 0.00227 0.00237 1.81141 A22 2.22023 -0.00005 0.00000 -0.00581 -0.00575 2.21447 A23 1.90667 -0.00029 0.00000 0.00030 0.00013 1.90679 A24 2.01686 0.00004 0.00000 0.00341 0.00349 2.02035 A25 1.92523 -0.00006 0.00000 -0.00130 -0.00130 1.92393 A26 1.88414 0.00006 0.00000 0.00083 0.00084 1.88498 A27 1.96860 0.00000 0.00000 0.00037 0.00036 1.96896 A28 1.83809 0.00000 0.00000 -0.00006 -0.00006 1.83803 A29 1.93853 0.00002 0.00000 -0.00101 -0.00100 1.93753 A30 1.90367 -0.00002 0.00000 0.00124 0.00123 1.90491 A31 1.96858 0.00000 0.00000 0.00040 0.00039 1.96897 A32 1.92520 -0.00006 0.00000 -0.00126 -0.00126 1.92394 A33 1.88421 0.00006 0.00000 0.00073 0.00073 1.88495 A34 1.93854 0.00002 0.00000 -0.00103 -0.00102 1.93752 A35 1.90368 -0.00002 0.00000 0.00124 0.00123 1.90491 A36 1.83806 0.00000 0.00000 -0.00001 -0.00001 1.83805 A37 2.09627 0.00003 0.00000 0.00032 0.00031 2.09658 A38 2.06810 0.00000 0.00000 0.00057 0.00059 2.06868 A39 2.09176 -0.00003 0.00000 -0.00044 -0.00045 2.09131 A40 2.06805 0.00000 0.00000 0.00065 0.00066 2.06871 A41 2.09631 0.00003 0.00000 0.00027 0.00026 2.09657 A42 2.09177 -0.00003 0.00000 -0.00046 -0.00047 2.09130 A43 1.86461 0.00037 0.00000 0.00217 0.00149 1.86610 A44 1.86461 0.00037 0.00000 0.00217 0.00148 1.86610 A45 1.87767 -0.00016 0.00000 0.00150 0.00097 1.87863 A46 1.91743 0.00009 0.00000 -0.00157 -0.00144 1.91600 A47 1.91487 -0.00001 0.00000 0.00084 0.00097 1.91584 A48 1.91745 0.00009 0.00000 -0.00162 -0.00149 1.91596 A49 1.91487 -0.00001 0.00000 0.00084 0.00097 1.91584 A50 1.92107 0.00000 0.00000 0.00004 0.00003 1.92110 D1 -0.92828 -0.00012 0.00000 -0.00617 -0.00617 -0.93446 D2 3.10986 -0.00003 0.00000 -0.00082 -0.00087 3.10900 D3 1.09519 -0.00002 0.00000 -0.00173 -0.00162 1.09356 D4 1.11657 -0.00012 0.00000 -0.00566 -0.00564 1.11092 D5 -1.12847 -0.00003 0.00000 -0.00032 -0.00034 -1.12881 D6 3.14004 -0.00002 0.00000 -0.00122 -0.00109 3.13894 D7 -3.04532 -0.00020 0.00000 -0.00577 -0.00576 -3.05108 D8 0.99283 -0.00011 0.00000 -0.00042 -0.00046 0.99237 D9 -1.02185 -0.00009 0.00000 -0.00133 -0.00121 -1.02306 D10 1.21444 0.00014 0.00000 0.00130 0.00131 1.21575 D11 -0.96441 0.00016 0.00000 0.00332 0.00333 -0.96108 D12 -2.96419 0.00016 0.00000 0.00359 0.00360 -2.96059 D13 2.99810 0.00011 0.00000 0.00687 0.00688 3.00498 D14 0.81925 0.00013 0.00000 0.00889 0.00889 0.82815 D15 -1.18052 0.00013 0.00000 0.00916 0.00916 -1.17136 D16 -0.55891 -0.00021 0.00000 0.00171 0.00172 -0.55719 D17 -2.73776 -0.00019 0.00000 0.00374 0.00374 -2.73402 D18 1.54565 -0.00019 0.00000 0.00401 0.00401 1.54966 D19 1.74798 0.00005 0.00000 0.00090 0.00092 1.74890 D20 -1.14549 0.00008 0.00000 -0.00107 -0.00104 -1.14653 D21 -0.08605 -0.00013 0.00000 -0.00506 -0.00506 -0.09111 D22 -2.97953 -0.00010 0.00000 -0.00703 -0.00702 -2.98654 D23 -2.79957 0.00020 0.00000 -0.00015 -0.00015 -2.79973 D24 0.59014 0.00023 0.00000 -0.00211 -0.00211 0.58802 D25 -3.10977 0.00003 0.00000 0.00064 0.00068 -3.10909 D26 0.92837 0.00012 0.00000 0.00599 0.00599 0.93436 D27 -1.09508 0.00002 0.00000 0.00152 0.00142 -1.09366 D28 1.12853 0.00003 0.00000 0.00018 0.00020 1.12873 D29 -1.11652 0.00012 0.00000 0.00553 0.00551 -1.11101 D30 -3.13997 0.00002 0.00000 0.00106 0.00093 -3.13903 D31 -0.99272 0.00011 0.00000 0.00021 0.00024 -0.99249 D32 3.04541 0.00020 0.00000 0.00556 0.00555 3.05096 D33 1.02196 0.00010 0.00000 0.00109 0.00097 1.02294 D34 0.96493 -0.00016 0.00000 -0.00401 -0.00401 0.96092 D35 2.96472 -0.00016 0.00000 -0.00430 -0.00430 2.96042 D36 -1.21395 -0.00014 0.00000 -0.00195 -0.00196 -1.21591 D37 -0.81872 -0.00013 0.00000 -0.00951 -0.00951 -0.82823 D38 1.18106 -0.00013 0.00000 -0.00980 -0.00980 1.17126 D39 -2.99761 -0.00011 0.00000 -0.00745 -0.00746 -3.00507 D40 2.73848 0.00019 0.00000 -0.00478 -0.00478 2.73370 D41 -1.54492 0.00019 0.00000 -0.00507 -0.00507 -1.54999 D42 0.55960 0.00021 0.00000 -0.00273 -0.00273 0.55687 D43 1.14564 -0.00008 0.00000 0.00092 0.00089 1.14653 D44 -1.74783 -0.00005 0.00000 -0.00108 -0.00110 -1.74893 D45 2.97959 0.00010 0.00000 0.00688 0.00686 2.98645 D46 0.08612 0.00013 0.00000 0.00487 0.00487 0.09099 D47 -0.59027 -0.00023 0.00000 0.00241 0.00241 -0.58787 D48 2.79944 -0.00020 0.00000 0.00041 0.00041 2.79986 D49 -0.00008 0.00000 0.00000 0.00014 0.00014 0.00007 D50 1.76869 -0.00016 0.00000 0.00039 0.00038 1.76908 D51 -1.94858 -0.00072 0.00000 -0.00204 -0.00207 -1.95065 D52 -1.76869 0.00016 0.00000 -0.00053 -0.00052 -1.76921 D53 0.00008 0.00000 0.00000 -0.00028 -0.00028 -0.00020 D54 2.56600 -0.00056 0.00000 -0.00271 -0.00273 2.56326 D55 1.94844 0.00072 0.00000 0.00238 0.00241 1.95085 D56 -2.56598 0.00056 0.00000 0.00262 0.00265 -2.56333 D57 -0.00006 0.00000 0.00000 0.00019 0.00019 0.00013 D58 1.93320 0.00019 0.00000 0.03823 0.03822 1.97142 D59 -2.69478 0.00056 0.00000 0.04390 0.04394 -2.65084 D60 -0.05441 0.00005 0.00000 0.03811 0.03811 -0.01629 D61 -1.93322 -0.00019 0.00000 -0.03831 -0.03830 -1.97152 D62 0.05450 -0.00005 0.00000 -0.03842 -0.03842 0.01608 D63 2.69475 -0.00056 0.00000 -0.04378 -0.04382 2.65093 D64 -0.00044 0.00000 0.00000 0.00063 0.00063 0.00019 D65 2.17112 -0.00007 0.00000 -0.00152 -0.00152 2.16959 D66 -2.09383 -0.00007 0.00000 -0.00139 -0.00139 -2.09521 D67 -2.17206 0.00007 0.00000 0.00286 0.00285 -2.16920 D68 -0.00050 0.00000 0.00000 0.00070 0.00070 0.00020 D69 2.01774 0.00000 0.00000 0.00084 0.00084 2.01858 D70 2.09286 0.00007 0.00000 0.00277 0.00277 2.09563 D71 -2.01877 0.00000 0.00000 0.00061 0.00061 -2.01816 D72 -0.00053 0.00000 0.00000 0.00075 0.00075 0.00022 D73 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D74 2.89407 -0.00002 0.00000 0.00212 0.00211 2.89618 D75 -2.89420 0.00002 0.00000 -0.00206 -0.00205 -2.89624 D76 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00002 D77 0.08708 -0.00009 0.00000 -0.06116 -0.06115 0.02593 D78 -1.99972 -0.00015 0.00000 -0.05920 -0.05911 -2.05883 D79 2.16932 -0.00020 0.00000 -0.05879 -0.05886 2.11046 D80 -0.08712 0.00009 0.00000 0.06127 0.06126 -0.02585 D81 1.99967 0.00015 0.00000 0.05934 0.05926 2.05893 D82 -2.16936 0.00020 0.00000 0.05890 0.05898 -2.11038 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.167216 0.001800 NO RMS Displacement 0.022429 0.001200 NO Predicted change in Energy=-8.537945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214305 0.718131 0.061288 2 6 0 -1.214112 3.450383 0.060923 3 6 0 -2.998216 1.392673 -1.233682 4 1 0 -2.638406 0.744298 -2.019328 5 6 0 -2.998265 2.775496 -1.233883 6 1 0 -2.638369 3.423736 -2.019593 7 1 0 -1.350782 4.528509 0.004715 8 1 0 -1.351010 -0.360009 0.005419 9 6 0 -0.177425 2.862897 -0.874199 10 1 0 -0.315719 3.256210 -1.889411 11 1 0 0.809632 3.222989 -0.555740 12 6 0 -0.177430 1.305242 -0.873881 13 1 0 -0.315523 0.911524 -1.888961 14 1 0 0.809550 0.945268 -0.555058 15 6 0 -1.563881 1.379095 1.225458 16 1 0 -2.046292 0.838801 2.035568 17 6 0 -1.563803 2.789776 1.225246 18 1 0 -2.046170 3.330358 2.035192 19 8 0 -4.107589 0.934661 -0.533547 20 8 0 -4.107535 3.233676 -0.533759 21 6 0 -4.806517 2.084217 -0.066437 22 1 0 -4.829717 2.084339 1.030678 23 1 0 -5.832382 2.084201 -0.466043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732253 0.000000 3 C 2.305275 3.015493 0.000000 4 H 2.521450 3.698507 1.080321 0.000000 5 C 3.015416 2.305471 1.382822 2.207303 0.000000 6 H 3.698422 2.521461 2.207343 2.679438 1.080316 7 H 3.813241 1.088206 3.752483 4.480510 2.705805 8 H 1.088207 3.813254 2.705652 2.641303 3.752427 9 C 2.559351 1.514699 3.201195 3.443285 2.845023 10 H 3.324835 2.156066 3.331447 3.423661 2.803009 11 H 3.278926 2.127798 4.278945 4.491655 3.893612 12 C 1.514711 2.559336 2.844985 2.771842 3.201306 13 H 2.156080 3.324953 2.803166 2.332540 3.331760 14 H 2.127784 3.278757 3.893558 3.751383 4.279019 15 C 1.383607 2.401815 2.846905 3.476522 3.171080 16 H 2.145821 3.378181 3.449772 4.098989 3.917442 17 C 2.401804 1.383594 3.171083 3.983216 2.846964 18 H 3.378170 2.145801 3.917467 4.845367 3.449812 19 O 2.961724 3.880007 1.389486 2.098161 2.260473 20 O 3.879798 2.961841 2.260480 3.249963 1.389454 21 C 3.845321 3.845517 2.260673 3.210899 2.260657 22 H 3.984652 3.984859 2.993346 3.987492 2.993351 23 H 4.844674 4.844850 3.016616 3.795987 3.016568 6 7 8 9 10 6 H 0.000000 7 H 2.641255 0.000000 8 H 4.480479 4.888517 0.000000 9 C 2.771771 2.218900 3.540925 0.000000 10 H 2.332320 2.505557 4.211798 1.097486 0.000000 11 H 3.751251 2.585707 4.221509 1.097890 1.745336 12 C 3.443385 3.540923 2.218900 1.557656 2.203793 13 H 3.424016 4.211929 2.505535 2.203786 2.344686 14 H 4.491750 4.221374 2.585711 2.180201 2.896064 15 C 3.983144 3.384440 2.135015 2.921042 3.844981 16 H 4.845284 4.268728 2.458062 4.007041 4.923841 17 C 3.476433 2.135010 3.384435 2.516955 3.387679 18 H 4.098866 2.458041 4.268727 3.489310 4.289810 19 O 3.249990 4.561299 3.092795 4.390937 4.648250 20 O 2.098160 3.092932 4.561109 3.962214 4.026931 21 C 3.210918 4.233406 4.233194 4.763120 4.986388 22 H 3.987499 4.373735 4.373488 5.087095 5.502398 23 H 3.795997 5.126499 5.126318 5.722893 5.816627 11 12 13 14 15 11 H 0.000000 12 C 2.180197 0.000000 13 H 2.895915 1.097484 0.000000 14 H 2.277721 1.097889 1.745344 0.000000 15 C 3.493733 2.516927 3.387717 2.998603 0.000000 16 H 4.533821 3.489284 4.289846 3.857268 1.086700 17 C 2.998796 2.920994 3.845038 3.493494 1.410681 18 H 3.857468 4.006993 4.923908 4.533563 2.166956 19 O 5.423651 3.962235 4.027089 4.917198 3.124431 20 O 4.917228 4.390930 4.648475 5.423559 3.606174 21 C 5.751291 4.763110 4.986565 5.751189 3.561022 22 H 5.967873 5.087054 5.502521 5.967695 3.346789 23 H 6.739528 5.722901 5.816838 6.739463 4.645262 16 17 18 19 20 16 H 0.000000 17 C 2.166961 0.000000 18 H 2.491557 1.086701 0.000000 19 O 3.295222 3.606335 4.072742 0.000000 20 O 4.072541 3.124375 3.295160 2.299015 0.000000 21 C 3.686235 3.561103 3.686357 1.424139 1.424156 22 H 3.210705 3.346894 3.210879 2.071238 2.071228 23 H 4.705695 4.645328 4.705793 2.073864 2.073880 21 22 23 21 C 0.000000 22 H 1.097361 0.000000 23 H 1.100947 1.801531 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089846 1.366112 0.293080 2 6 0 -1.090066 -1.366141 0.292937 3 6 0 0.751379 0.691437 -0.918943 4 1 0 0.427864 1.339750 -1.720268 5 6 0 0.751415 -0.691386 -0.919025 6 1 0 0.427796 -1.339688 -1.720310 7 1 0 -0.950988 -2.444273 0.243125 8 1 0 -0.950712 2.444245 0.243427 9 6 0 -2.082919 -0.778722 -0.688641 10 1 0 -1.898374 -1.172122 -1.696438 11 1 0 -3.083506 -1.138773 -0.415599 12 6 0 -2.082903 0.778934 -0.688454 13 1 0 -1.898552 1.172564 -1.696195 14 1 0 -3.083418 1.138948 -0.415106 15 6 0 -0.793856 0.705242 1.472066 16 1 0 -0.348967 1.245599 2.303334 17 6 0 -0.793948 -0.705439 1.471971 18 1 0 -0.349113 -1.245958 2.303163 19 8 0 1.827599 1.149494 -0.168873 20 8 0 1.827517 -1.149521 -0.168893 21 6 0 2.504428 -0.000031 0.329791 22 1 0 2.477458 -0.000059 1.426820 23 1 0 3.547486 -0.000061 -0.022509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9302562 1.0030357 0.9351237 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0420912406 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= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000025 0.002144 0.000021 Ang= -0.25 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. 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) = -500.508086594 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 0.000050268 -0.000017783 0.000073810 2 6 0.000043680 0.000020951 0.000069060 3 6 -0.000080854 0.000165760 -0.000053362 4 1 0.000039692 -0.000072338 0.000092727 5 6 -0.000067961 -0.000165890 -0.000045017 6 1 0.000037426 0.000071814 0.000090181 7 1 -0.000003522 -0.000011996 -0.000035510 8 1 -0.000006069 0.000012295 -0.000037009 9 6 -0.000051068 -0.000068010 -0.000029806 10 1 0.000023543 -0.000013371 0.000011947 11 1 -0.000040042 -0.000016265 0.000013015 12 6 -0.000055857 0.000066444 -0.000030205 13 1 0.000023253 0.000013173 0.000011351 14 1 -0.000039508 0.000016398 0.000012885 15 6 0.000108984 -0.000055957 -0.000087485 16 1 0.000002034 -0.000016607 -0.000019171 17 6 0.000111183 0.000054622 -0.000083189 18 1 0.000003501 0.000016817 -0.000018709 19 8 0.000057227 0.000146321 0.000137830 20 8 0.000047171 -0.000148361 0.000136332 21 6 -0.000043545 0.000002182 0.000296825 22 1 -0.000159533 -0.000000368 -0.000342801 23 1 -0.000000005 0.000000168 -0.000163700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342801 RMS 0.000087999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338913 RMS 0.000067847 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03895 0.00021 0.00090 0.00188 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01590 0.02275 Eigenvalues --- 0.02363 0.02510 0.02790 0.03171 0.03469 Eigenvalues --- 0.03553 0.03984 0.04262 0.04616 0.05129 Eigenvalues --- 0.05133 0.05422 0.07104 0.07153 0.07366 Eigenvalues --- 0.07440 0.07817 0.08406 0.09130 0.09426 Eigenvalues --- 0.09470 0.09963 0.10476 0.10871 0.11675 Eigenvalues --- 0.11715 0.12623 0.14481 0.18547 0.18954 Eigenvalues --- 0.23495 0.25298 0.25723 0.26021 0.28472 Eigenvalues --- 0.29676 0.29866 0.30247 0.31296 0.31679 Eigenvalues --- 0.31952 0.32523 0.33679 0.35080 0.35086 Eigenvalues --- 0.35789 0.35866 0.37402 0.38571 0.38917 Eigenvalues --- 0.41342 0.41592 0.43669 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D59 1 0.56247 0.56237 -0.17303 0.17303 -0.15183 D63 R10 D47 D24 D16 1 0.15182 -0.12488 0.11785 -0.11784 0.11213 RFO step: Lambda0=1.494410100D-07 Lambda=-1.30943190D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03584780 RMS(Int)= 0.00143153 Iteration 2 RMS(Cart)= 0.00172568 RMS(Int)= 0.00039846 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00039846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35634 0.00003 0.00000 0.00035 0.00032 4.35666 R2 2.05641 -0.00001 0.00000 0.00007 0.00007 2.05648 R3 2.86239 -0.00005 0.00000 -0.00025 -0.00016 2.86223 R4 2.61464 -0.00013 0.00000 -0.00017 -0.00023 2.61441 R5 4.35671 0.00004 0.00000 -0.00570 -0.00573 4.35098 R6 2.05641 -0.00001 0.00000 0.00008 0.00008 2.05650 R7 2.86237 -0.00005 0.00000 0.00000 0.00009 2.86246 R8 2.61461 -0.00013 0.00000 0.00017 0.00011 2.61473 R9 2.04151 -0.00001 0.00000 0.00043 0.00043 2.04195 R10 2.61316 -0.00007 0.00000 -0.00003 -0.00005 2.61310 R11 2.62575 0.00005 0.00000 -0.00049 -0.00048 2.62527 R12 2.04150 -0.00001 0.00000 0.00057 0.00057 2.04207 R13 2.62569 0.00005 0.00000 0.00029 0.00033 2.62602 R14 2.07395 -0.00002 0.00000 0.00004 0.00004 2.07399 R15 2.07471 -0.00004 0.00000 -0.00021 -0.00021 2.07450 R16 2.94354 -0.00010 0.00000 -0.00079 -0.00056 2.94299 R17 2.07394 -0.00002 0.00000 0.00009 0.00009 2.07403 R18 2.07471 -0.00004 0.00000 -0.00016 -0.00016 2.07455 R19 2.05357 -0.00001 0.00000 -0.00028 -0.00028 2.05329 R20 2.66580 0.00004 0.00000 -0.00017 -0.00030 2.66550 R21 2.05357 -0.00001 0.00000 -0.00030 -0.00030 2.05327 R22 2.69123 -0.00009 0.00000 -0.00214 -0.00222 2.68902 R23 2.69127 -0.00009 0.00000 -0.00258 -0.00264 2.68862 R24 2.07371 -0.00034 0.00000 -0.00221 -0.00221 2.07150 R25 2.08049 0.00006 0.00000 0.00364 0.00364 2.08413 A1 1.73539 -0.00001 0.00000 0.00132 0.00135 1.73674 A2 1.64034 -0.00006 0.00000 0.00103 0.00090 1.64124 A3 1.70859 0.00007 0.00000 -0.00305 -0.00295 1.70563 A4 2.02452 0.00000 0.00000 -0.00074 -0.00062 2.02390 A5 2.07687 0.00002 0.00000 0.00011 0.00002 2.07689 A6 2.10280 -0.00002 0.00000 0.00097 0.00095 2.10375 A7 1.73536 0.00000 0.00000 0.00129 0.00131 1.73667 A8 1.64024 -0.00006 0.00000 0.00245 0.00231 1.64256 A9 1.70849 0.00007 0.00000 -0.00158 -0.00148 1.70701 A10 2.02454 0.00000 0.00000 -0.00092 -0.00080 2.02374 A11 2.07688 0.00002 0.00000 -0.00007 -0.00015 2.07673 A12 2.10287 -0.00002 0.00000 0.00012 0.00009 2.10296 A13 1.54596 -0.00014 0.00000 -0.00260 -0.00269 1.54328 A14 1.86786 0.00000 0.00000 -0.00068 -0.00065 1.86721 A15 1.81145 0.00019 0.00000 -0.00532 -0.00490 1.80655 A16 2.21439 0.00008 0.00000 0.00142 0.00161 2.21601 A17 2.02030 -0.00004 0.00000 0.00366 0.00403 2.02433 A18 1.90675 -0.00006 0.00000 -0.00028 -0.00100 1.90575 A19 1.86777 0.00000 0.00000 0.00085 0.00086 1.86863 A20 1.54580 -0.00014 0.00000 -0.00037 -0.00046 1.54534 A21 1.81141 0.00019 0.00000 -0.00520 -0.00477 1.80664 A22 2.21447 0.00008 0.00000 0.00030 0.00050 2.21497 A23 1.90679 -0.00006 0.00000 -0.00080 -0.00150 1.90530 A24 2.02035 -0.00004 0.00000 0.00303 0.00340 2.02375 A25 1.92393 0.00002 0.00000 -0.00011 -0.00010 1.92384 A26 1.88498 -0.00002 0.00000 -0.00013 -0.00011 1.88486 A27 1.96896 0.00001 0.00000 0.00001 -0.00003 1.96894 A28 1.83803 0.00000 0.00000 0.00002 0.00002 1.83805 A29 1.93753 -0.00001 0.00000 -0.00010 -0.00007 1.93745 A30 1.90491 0.00000 0.00000 0.00031 0.00030 1.90520 A31 1.96897 0.00001 0.00000 -0.00001 -0.00005 1.96892 A32 1.92394 0.00002 0.00000 -0.00020 -0.00019 1.92375 A33 1.88495 -0.00002 0.00000 0.00020 0.00021 1.88516 A34 1.93752 -0.00001 0.00000 0.00001 0.00004 1.93756 A35 1.90491 0.00000 0.00000 0.00021 0.00020 1.90511 A36 1.83805 0.00000 0.00000 -0.00021 -0.00021 1.83784 A37 2.09658 -0.00003 0.00000 0.00029 0.00026 2.09684 A38 2.06868 0.00000 0.00000 0.00005 0.00011 2.06880 A39 2.09131 0.00002 0.00000 0.00038 0.00033 2.09164 A40 2.06871 0.00000 0.00000 -0.00036 -0.00029 2.06842 A41 2.09657 -0.00003 0.00000 0.00049 0.00046 2.09702 A42 2.09130 0.00002 0.00000 0.00048 0.00043 2.09173 A43 1.86610 0.00012 0.00000 0.00208 -0.00070 1.86541 A44 1.86610 0.00012 0.00000 0.00215 -0.00058 1.86552 A45 1.87863 -0.00012 0.00000 0.00066 -0.00149 1.87714 A46 1.91600 0.00007 0.00000 -0.00184 -0.00128 1.91472 A47 1.91584 -0.00001 0.00000 0.00176 0.00227 1.91811 A48 1.91596 0.00007 0.00000 -0.00141 -0.00084 1.91512 A49 1.91584 -0.00001 0.00000 0.00177 0.00228 1.91812 A50 1.92110 -0.00001 0.00000 -0.00091 -0.00094 1.92016 D1 -0.93446 0.00004 0.00000 0.00215 0.00215 -0.93231 D2 3.10900 0.00000 0.00000 0.00174 0.00155 3.11055 D3 1.09356 -0.00002 0.00000 0.00476 0.00517 1.09873 D4 1.11092 0.00003 0.00000 0.00184 0.00194 1.11286 D5 -1.12881 -0.00001 0.00000 0.00143 0.00134 -1.12747 D6 3.13894 -0.00003 0.00000 0.00445 0.00496 -3.13928 D7 -3.05108 0.00000 0.00000 0.00254 0.00259 -3.04848 D8 0.99237 -0.00003 0.00000 0.00213 0.00200 0.99437 D9 -1.02306 -0.00005 0.00000 0.00515 0.00562 -1.01744 D10 1.21575 0.00003 0.00000 0.00007 0.00012 1.21587 D11 -0.96108 0.00002 0.00000 0.00022 0.00024 -0.96084 D12 -2.96059 0.00002 0.00000 0.00046 0.00048 -2.96011 D13 3.00498 -0.00001 0.00000 0.00196 0.00199 3.00697 D14 0.82815 -0.00002 0.00000 0.00211 0.00211 0.83026 D15 -1.17136 -0.00002 0.00000 0.00235 0.00235 -1.16901 D16 -0.55719 -0.00001 0.00000 0.00284 0.00286 -0.55433 D17 -2.73402 -0.00001 0.00000 0.00298 0.00299 -2.73104 D18 1.54966 -0.00002 0.00000 0.00323 0.00322 1.55288 D19 1.74890 0.00003 0.00000 0.00199 0.00207 1.75097 D20 -1.14653 0.00004 0.00000 -0.00130 -0.00119 -1.14772 D21 -0.09111 -0.00001 0.00000 0.00227 0.00228 -0.08883 D22 -2.98654 0.00000 0.00000 -0.00103 -0.00097 -2.98752 D23 -2.79973 -0.00001 0.00000 0.00156 0.00152 -2.79820 D24 0.58802 0.00000 0.00000 -0.00174 -0.00173 0.58629 D25 -3.10909 0.00000 0.00000 -0.00009 0.00009 -3.10900 D26 0.93436 -0.00004 0.00000 -0.00045 -0.00045 0.93391 D27 -1.09366 0.00002 0.00000 -0.00300 -0.00341 -1.09707 D28 1.12873 0.00001 0.00000 0.00009 0.00018 1.12891 D29 -1.11101 -0.00003 0.00000 -0.00027 -0.00036 -1.11137 D30 -3.13903 0.00003 0.00000 -0.00282 -0.00332 3.14083 D31 -0.99249 0.00003 0.00000 -0.00026 -0.00014 -0.99262 D32 3.05096 0.00000 0.00000 -0.00062 -0.00068 3.05028 D33 1.02294 0.00005 0.00000 -0.00317 -0.00363 1.01930 D34 0.96092 -0.00002 0.00000 0.00170 0.00167 0.96259 D35 2.96042 -0.00002 0.00000 0.00160 0.00158 2.96199 D36 -1.21591 -0.00003 0.00000 0.00191 0.00186 -1.21406 D37 -0.82823 0.00002 0.00000 -0.00085 -0.00086 -0.82909 D38 1.17126 0.00002 0.00000 -0.00095 -0.00095 1.17031 D39 -3.00507 0.00001 0.00000 -0.00064 -0.00067 -3.00574 D40 2.73370 0.00001 0.00000 0.00137 0.00137 2.73507 D41 -1.54999 0.00002 0.00000 0.00127 0.00128 -1.54871 D42 0.55687 0.00001 0.00000 0.00158 0.00156 0.55842 D43 1.14653 -0.00005 0.00000 0.00166 0.00155 1.14808 D44 -1.74893 -0.00003 0.00000 -0.00117 -0.00125 -1.75018 D45 2.98645 0.00000 0.00000 0.00220 0.00215 2.98860 D46 0.09099 0.00001 0.00000 -0.00064 -0.00065 0.09034 D47 -0.58787 -0.00001 0.00000 -0.00028 -0.00029 -0.58816 D48 2.79986 0.00001 0.00000 -0.00312 -0.00309 2.79677 D49 0.00007 0.00000 0.00000 -0.00108 -0.00108 -0.00102 D50 1.76908 -0.00014 0.00000 -0.00074 -0.00075 1.76832 D51 -1.95065 -0.00019 0.00000 0.00489 0.00471 -1.94594 D52 -1.76921 0.00014 0.00000 0.00228 0.00230 -1.76691 D53 -0.00020 0.00000 0.00000 0.00263 0.00263 0.00243 D54 2.56326 -0.00005 0.00000 0.00825 0.00809 2.57135 D55 1.95085 0.00019 0.00000 -0.00771 -0.00754 1.94331 D56 -2.56333 0.00005 0.00000 -0.00737 -0.00721 -2.57054 D57 0.00013 0.00000 0.00000 -0.00174 -0.00175 -0.00161 D58 1.97142 0.00013 0.00000 0.07491 0.07478 2.04620 D59 -2.65084 0.00005 0.00000 0.07029 0.07037 -2.58047 D60 -0.01629 0.00006 0.00000 0.07840 0.07834 0.06205 D61 -1.97152 -0.00012 0.00000 -0.07373 -0.07361 -2.04513 D62 0.01608 -0.00006 0.00000 -0.07564 -0.07559 -0.05950 D63 2.65093 -0.00005 0.00000 -0.07155 -0.07164 2.57929 D64 0.00019 0.00000 0.00000 -0.00263 -0.00263 -0.00244 D65 2.16959 0.00002 0.00000 -0.00289 -0.00288 2.16672 D66 -2.09521 0.00002 0.00000 -0.00301 -0.00300 -2.09821 D67 -2.16920 -0.00002 0.00000 -0.00241 -0.00243 -2.17163 D68 0.00020 0.00000 0.00000 -0.00267 -0.00267 -0.00247 D69 2.01858 0.00000 0.00000 -0.00280 -0.00280 2.01578 D70 2.09563 -0.00002 0.00000 -0.00257 -0.00258 2.09304 D71 -2.01816 0.00000 0.00000 -0.00283 -0.00283 -2.02099 D72 0.00022 0.00000 0.00000 -0.00295 -0.00295 -0.00273 D73 -0.00004 0.00000 0.00000 0.00047 0.00047 0.00043 D74 2.89618 -0.00002 0.00000 0.00330 0.00326 2.89944 D75 -2.89624 0.00002 0.00000 -0.00280 -0.00276 -2.89901 D76 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D77 0.02593 -0.00010 0.00000 -0.12371 -0.12364 -0.09771 D78 -2.05883 -0.00015 0.00000 -0.12136 -0.12102 -2.17985 D79 2.11046 -0.00018 0.00000 -0.12018 -0.12049 1.98997 D80 -0.02585 0.00009 0.00000 0.12267 0.12260 0.09675 D81 2.05893 0.00015 0.00000 0.12004 0.11971 2.17864 D82 -2.11038 0.00017 0.00000 0.11915 0.11946 -1.99092 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.274634 0.001800 NO RMS Displacement 0.035751 0.001200 NO Predicted change in Energy=-7.339887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199406 0.717941 0.064221 2 6 0 -1.201627 3.449787 0.063102 3 6 0 -3.002187 1.392448 -1.204673 4 1 0 -2.652257 0.742143 -1.993496 5 6 0 -3.001072 2.775243 -1.205051 6 1 0 -2.651718 3.423697 -1.995744 7 1 0 -1.337802 4.528128 0.008984 8 1 0 -1.335118 -0.360463 0.010381 9 6 0 -0.175310 2.862902 -0.883841 10 1 0 -0.324983 3.256849 -1.897215 11 1 0 0.815032 3.222998 -0.576153 12 6 0 -0.175405 1.305541 -0.884586 13 1 0 -0.327630 0.912467 -1.897945 14 1 0 0.815784 0.945123 -0.579932 15 6 0 -1.536276 1.378819 1.232034 16 1 0 -2.006350 0.838002 2.048825 17 6 0 -1.537223 2.789341 1.231726 18 1 0 -2.007981 3.329968 2.048232 19 8 0 -4.097007 0.936848 -0.480955 20 8 0 -4.096807 3.232535 -0.483029 21 6 0 -4.840823 2.085240 -0.090099 22 1 0 -4.975047 2.086012 0.997841 23 1 0 -5.823051 2.084898 -0.591661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731847 0.000000 3 C 2.305444 3.013621 0.000000 4 H 2.519040 3.696655 1.080551 0.000000 5 C 3.014887 2.302439 1.382796 2.208351 0.000000 6 H 3.697807 2.518390 2.207849 2.681555 1.080619 7 H 3.813099 1.088251 3.751750 4.480111 2.704247 8 H 1.088243 3.812952 2.707059 2.639340 3.753042 9 C 2.558994 1.514748 3.202562 3.444447 2.845310 10 H 3.325342 2.156055 3.335120 3.427713 2.805795 11 H 3.277704 2.127673 4.279850 4.492838 3.893411 12 C 1.514624 2.559109 2.846174 2.771623 3.201112 13 H 2.155905 3.323788 2.804329 2.332815 3.331265 14 H 2.127801 3.279754 3.894523 3.750557 4.278844 15 C 1.383484 2.401521 2.843699 3.472005 3.167809 16 H 2.145746 3.378179 3.447368 4.094721 3.915365 17 C 2.401642 1.383653 3.167566 3.979495 2.842699 18 H 3.378280 2.145997 3.914565 4.842261 3.446418 19 O 2.956557 3.872220 1.389234 2.100713 2.259444 20 O 3.875254 2.954238 2.259398 3.251198 1.389628 21 C 3.892716 3.889628 2.258942 3.196350 2.259183 22 H 4.122952 4.119748 3.037149 4.018636 3.037162 23 H 4.865886 4.863044 2.968593 3.717804 2.969240 6 7 8 9 10 6 H 0.000000 7 H 2.639143 0.000000 8 H 4.480830 4.888591 0.000000 9 C 2.771897 2.218445 3.540462 0.000000 10 H 2.334789 2.505104 4.212391 1.097507 0.000000 11 H 3.751516 2.584655 4.219995 1.097779 1.745275 12 C 3.442875 3.540438 2.218438 1.557362 2.203496 13 H 3.423043 4.210680 2.505412 2.203589 2.344384 14 H 4.491261 4.221691 2.584454 2.180025 2.894938 15 C 3.980489 3.384285 2.134948 2.920901 3.845313 16 H 4.843640 4.269067 2.458073 4.006676 4.924332 17 C 3.472905 2.135005 3.384346 2.517110 3.387973 18 H 4.095964 2.458304 4.269059 3.489109 4.290032 19 O 3.250826 4.555277 3.090705 4.387677 4.649340 20 O 2.100745 3.087515 4.558510 3.959219 4.028296 21 C 3.196112 4.271847 4.275690 4.796019 5.003114 22 H 4.018559 4.491250 4.495487 5.213613 5.601367 23 H 3.717685 5.142723 5.146240 5.708558 5.771195 11 12 13 14 15 11 H 0.000000 12 C 2.180077 0.000000 13 H 2.896785 1.097531 0.000000 14 H 2.277878 1.097803 1.745171 0.000000 15 C 3.492733 2.517424 3.387489 3.000584 0.000000 16 H 4.531987 3.489391 4.289596 3.858274 1.086553 17 C 2.998264 2.921471 3.844556 3.495696 1.410523 18 H 3.855936 4.007251 4.923433 4.535238 2.166948 19 O 5.418826 3.959523 4.026991 4.913796 3.112397 20 O 4.912731 4.387704 4.646654 5.419889 3.596390 21 C 5.789598 4.796381 5.001261 5.791115 3.628650 22 H 6.106981 5.214330 5.600113 6.109397 3.518539 23 H 6.734958 5.708687 5.768936 6.735975 4.711778 16 17 18 19 20 16 H 0.000000 17 C 2.166899 0.000000 18 H 2.491966 1.086541 0.000000 19 O 3.283352 3.594093 4.060522 0.000000 20 O 4.063752 3.112600 3.283286 2.295688 0.000000 21 C 3.763620 3.627225 3.761224 1.422966 1.422758 22 H 3.387515 3.516819 3.384410 2.068422 2.068525 23 H 4.805634 4.710553 4.803539 2.075934 2.075762 21 22 23 21 C 0.000000 22 H 1.096189 0.000000 23 H 1.102876 1.801563 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099035 1.366189 0.288613 2 6 0 -1.095549 -1.365654 0.291097 3 6 0 0.754231 0.690976 -0.904938 4 1 0 0.436427 1.340107 -1.708194 5 6 0 0.753750 -0.691819 -0.903584 6 1 0 0.437179 -1.341448 -1.707015 7 1 0 -0.956801 -2.443994 0.243956 8 1 0 -0.961725 2.444592 0.238959 9 6 0 -2.082710 -0.780481 -0.697613 10 1 0 -1.891713 -1.175636 -1.703543 11 1 0 -3.084601 -1.140681 -0.430050 12 6 0 -2.083281 0.776878 -0.700355 13 1 0 -1.890086 1.168744 -1.707177 14 1 0 -3.086217 1.137187 -0.436784 15 6 0 -0.809711 0.706959 1.470026 16 1 0 -0.373535 1.249044 2.304587 17 6 0 -0.808122 -0.703562 1.471570 18 1 0 -0.370767 -1.242920 2.307264 19 8 0 1.818464 1.148038 -0.137818 20 8 0 1.819374 -1.147649 -0.136948 21 6 0 2.546257 0.000514 0.284482 22 1 0 2.636061 0.001186 1.376987 23 1 0 3.548097 0.000710 -0.176660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9395927 0.9984454 0.9294454 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7243600993 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= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000563 0.000566 -0.000211 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. 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) = -500.508206252 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 -0.000032347 -0.000052619 0.000084603 2 6 0.000028588 0.000028493 0.000142076 3 6 0.000181446 -0.000033709 -0.000485424 4 1 0.000150958 0.000027063 0.000051962 5 6 0.000025804 0.000035877 -0.000559144 6 1 0.000173520 -0.000020831 0.000075322 7 1 -0.000038482 -0.000012496 -0.000009312 8 1 -0.000016223 0.000007912 0.000004460 9 6 -0.000202841 -0.000055671 -0.000058150 10 1 -0.000007993 -0.000016040 0.000000190 11 1 0.000003054 0.000022411 0.000030372 12 6 -0.000155127 0.000064925 -0.000054765 13 1 -0.000007464 0.000016982 0.000003737 14 1 -0.000002097 -0.000023494 0.000029690 15 6 0.000095829 -0.000144283 -0.000087227 16 1 -0.000112158 0.000002097 -0.000053073 17 6 0.000082648 0.000161546 -0.000138170 18 1 -0.000121707 -0.000003840 -0.000055904 19 8 -0.000158156 -0.000391992 0.000699623 20 8 -0.000045960 0.000415794 0.000706018 21 6 -0.000066449 -0.000027494 0.000148661 22 1 0.000062137 0.000003592 -0.000207111 23 1 0.000163019 -0.000004223 -0.000268435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706018 RMS 0.000186552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396599 RMS 0.000092022 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03895 -0.00007 0.00022 0.00189 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01591 0.02275 Eigenvalues --- 0.02362 0.02510 0.02790 0.03173 0.03469 Eigenvalues --- 0.03553 0.03984 0.04262 0.04616 0.05129 Eigenvalues --- 0.05133 0.05422 0.07104 0.07153 0.07366 Eigenvalues --- 0.07439 0.07815 0.08406 0.09129 0.09409 Eigenvalues --- 0.09464 0.09953 0.10476 0.10867 0.11676 Eigenvalues --- 0.11717 0.12609 0.14480 0.18537 0.18943 Eigenvalues --- 0.23391 0.25296 0.25723 0.25909 0.28471 Eigenvalues --- 0.29586 0.29775 0.30246 0.31295 0.31678 Eigenvalues --- 0.31916 0.32521 0.33676 0.35079 0.35086 Eigenvalues --- 0.35789 0.35865 0.37335 0.38570 0.38905 Eigenvalues --- 0.41340 0.41540 0.43667 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D63 1 0.56243 0.56224 0.17341 -0.17335 0.15163 D59 R10 D24 D47 D16 1 -0.15152 -0.12469 -0.11789 0.11786 0.11219 RFO step: Lambda0=1.066052142D-10 Lambda=-4.12654207D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05969026 RMS(Int)= 0.03300396 Iteration 2 RMS(Cart)= 0.04456774 RMS(Int)= 0.00460238 Iteration 3 RMS(Cart)= 0.00276590 RMS(Int)= 0.00389019 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00389019 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00389019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35666 -0.00025 0.00000 -0.04790 -0.04825 4.30841 R2 2.05648 -0.00001 0.00000 0.00025 0.00025 2.05674 R3 2.86223 -0.00007 0.00000 0.00030 0.00120 2.86343 R4 2.61441 -0.00011 0.00000 0.00050 0.00002 2.61443 R5 4.35098 -0.00025 0.00000 0.00870 0.00827 4.35925 R6 2.05650 -0.00001 0.00000 0.00004 0.00004 2.05654 R7 2.86246 -0.00009 0.00000 -0.00197 -0.00110 2.86136 R8 2.61473 -0.00015 0.00000 -0.00285 -0.00331 2.61142 R9 2.04195 -0.00001 0.00000 0.00193 0.00193 2.04388 R10 2.61310 0.00016 0.00000 0.00118 0.00072 2.61382 R11 2.62527 0.00040 0.00000 0.01010 0.01067 2.63594 R12 2.04207 -0.00001 0.00000 0.00067 0.00067 2.04274 R13 2.62602 0.00033 0.00000 0.00264 0.00261 2.62863 R14 2.07399 0.00000 0.00000 0.00036 0.00036 2.07435 R15 2.07450 0.00002 0.00000 0.00043 0.00043 2.07493 R16 2.94299 0.00002 0.00000 -0.00054 0.00175 2.94473 R17 2.07403 -0.00001 0.00000 0.00010 0.00010 2.07413 R18 2.07455 0.00001 0.00000 -0.00009 -0.00009 2.07446 R19 2.05329 0.00001 0.00000 -0.00094 -0.00094 2.05234 R20 2.66550 0.00016 0.00000 -0.00028 -0.00126 2.66424 R21 2.05327 0.00001 0.00000 -0.00069 -0.00069 2.05257 R22 2.68902 0.00006 0.00000 -0.00689 -0.00733 2.68168 R23 2.68862 0.00010 0.00000 -0.00263 -0.00355 2.68507 R24 2.07150 -0.00021 0.00000 -0.00705 -0.00705 2.06444 R25 2.08413 -0.00002 0.00000 0.00988 0.00988 2.09402 A1 1.73674 0.00001 0.00000 0.00053 0.00079 1.73753 A2 1.64124 -0.00004 0.00000 0.01173 0.01050 1.65174 A3 1.70563 -0.00004 0.00000 -0.00466 -0.00383 1.70180 A4 2.02390 0.00003 0.00000 -0.00141 -0.00031 2.02360 A5 2.07689 0.00000 0.00000 -0.00162 -0.00232 2.07458 A6 2.10375 -0.00001 0.00000 -0.00003 -0.00040 2.10335 A7 1.73667 0.00000 0.00000 0.00037 0.00067 1.73734 A8 1.64256 -0.00004 0.00000 0.00062 -0.00063 1.64193 A9 1.70701 -0.00004 0.00000 -0.01769 -0.01686 1.69015 A10 2.02374 0.00003 0.00000 0.00064 0.00173 2.02547 A11 2.07673 0.00000 0.00000 0.00033 -0.00047 2.07626 A12 2.10296 0.00000 0.00000 0.00635 0.00593 2.10889 A13 1.54328 0.00000 0.00000 0.00755 0.00699 1.55026 A14 1.86721 0.00001 0.00000 0.00818 0.00835 1.87556 A15 1.80655 -0.00017 0.00000 -0.02896 -0.02439 1.78216 A16 2.21601 -0.00002 0.00000 -0.00125 0.00020 2.21620 A17 2.02433 0.00006 0.00000 0.01455 0.01820 2.04253 A18 1.90575 0.00004 0.00000 -0.00695 -0.01371 1.89204 A19 1.86863 0.00001 0.00000 -0.00623 -0.00590 1.86273 A20 1.54534 -0.00001 0.00000 -0.01162 -0.01204 1.53330 A21 1.80664 -0.00019 0.00000 -0.03158 -0.02726 1.77938 A22 2.21497 -0.00001 0.00000 0.00897 0.01024 2.22521 A23 1.90530 0.00006 0.00000 -0.00197 -0.00936 1.89593 A24 2.02375 0.00005 0.00000 0.02031 0.02366 2.04741 A25 1.92384 0.00000 0.00000 -0.00114 -0.00104 1.92280 A26 1.88486 -0.00004 0.00000 0.00170 0.00181 1.88667 A27 1.96894 0.00003 0.00000 -0.00012 -0.00046 1.96848 A28 1.83805 0.00001 0.00000 -0.00095 -0.00100 1.83705 A29 1.93745 -0.00001 0.00000 0.00033 0.00060 1.93806 A30 1.90520 -0.00001 0.00000 0.00018 0.00011 1.90531 A31 1.96892 0.00002 0.00000 -0.00025 -0.00056 1.96837 A32 1.92375 0.00000 0.00000 -0.00104 -0.00094 1.92282 A33 1.88516 -0.00003 0.00000 -0.00012 -0.00004 1.88512 A34 1.93756 0.00000 0.00000 -0.00058 -0.00032 1.93724 A35 1.90511 0.00000 0.00000 0.00128 0.00120 1.90631 A36 1.83784 0.00001 0.00000 0.00083 0.00079 1.83862 A37 2.09684 -0.00003 0.00000 0.00080 0.00051 2.09735 A38 2.06880 0.00001 0.00000 -0.00195 -0.00133 2.06746 A39 2.09164 0.00001 0.00000 0.00008 -0.00033 2.09130 A40 2.06842 0.00002 0.00000 0.00159 0.00224 2.07066 A41 2.09702 -0.00003 0.00000 -0.00063 -0.00093 2.09609 A42 2.09173 0.00000 0.00000 -0.00088 -0.00130 2.09043 A43 1.86541 -0.00023 0.00000 -0.01416 -0.03968 1.82573 A44 1.86552 -0.00022 0.00000 -0.01538 -0.04211 1.82341 A45 1.87714 0.00033 0.00000 -0.00573 -0.02718 1.84996 A46 1.91472 -0.00012 0.00000 -0.00394 0.00210 1.91682 A47 1.91811 -0.00014 0.00000 0.00564 0.01014 1.92825 A48 1.91512 -0.00012 0.00000 -0.00807 -0.00201 1.91311 A49 1.91812 -0.00014 0.00000 0.00553 0.01006 1.92819 A50 1.92016 0.00018 0.00000 0.00626 0.00595 1.92612 D1 -0.93231 -0.00002 0.00000 -0.00103 -0.00118 -0.93349 D2 3.11055 -0.00001 0.00000 -0.00417 -0.00582 3.10473 D3 1.09873 0.00002 0.00000 0.01335 0.01710 1.11583 D4 1.11286 0.00000 0.00000 0.00024 0.00104 1.11390 D5 -1.12747 0.00002 0.00000 -0.00289 -0.00361 -1.13108 D6 -3.13928 0.00004 0.00000 0.01463 0.01931 -3.11997 D7 -3.04848 -0.00002 0.00000 0.00182 0.00211 -3.04638 D8 0.99437 0.00000 0.00000 -0.00132 -0.00254 0.99183 D9 -1.01744 0.00002 0.00000 0.01620 0.02038 -0.99706 D10 1.21587 0.00000 0.00000 -0.00890 -0.00852 1.20734 D11 -0.96084 -0.00001 0.00000 -0.00716 -0.00698 -0.96782 D12 -2.96011 -0.00001 0.00000 -0.00753 -0.00740 -2.96751 D13 3.00697 -0.00001 0.00000 -0.00252 -0.00227 3.00470 D14 0.83026 -0.00002 0.00000 -0.00078 -0.00072 0.82954 D15 -1.16901 -0.00002 0.00000 -0.00115 -0.00114 -1.17015 D16 -0.55433 0.00007 0.00000 -0.01064 -0.01041 -0.56474 D17 -2.73104 0.00006 0.00000 -0.00889 -0.00886 -2.73990 D18 1.55288 0.00006 0.00000 -0.00927 -0.00928 1.54359 D19 1.75097 -0.00004 0.00000 -0.01242 -0.01172 1.73925 D20 -1.14772 0.00000 0.00000 -0.00748 -0.00639 -1.15411 D21 -0.08883 -0.00003 0.00000 -0.00971 -0.00964 -0.09847 D22 -2.98752 0.00001 0.00000 -0.00478 -0.00431 -2.99183 D23 -2.79820 -0.00011 0.00000 -0.00142 -0.00175 -2.79996 D24 0.58629 -0.00007 0.00000 0.00352 0.00357 0.58986 D25 -3.10900 0.00001 0.00000 -0.00667 -0.00503 -3.11402 D26 0.93391 0.00002 0.00000 -0.01061 -0.01036 0.92355 D27 -1.09707 -0.00001 0.00000 -0.02575 -0.02967 -1.12674 D28 1.12891 -0.00001 0.00000 -0.00753 -0.00678 1.12213 D29 -1.11137 0.00000 0.00000 -0.01147 -0.01211 -1.12349 D30 3.14083 -0.00003 0.00000 -0.02661 -0.03142 3.10941 D31 -0.99262 0.00000 0.00000 -0.01117 -0.00996 -1.00259 D32 3.05028 0.00001 0.00000 -0.01511 -0.01530 3.03499 D33 1.01930 -0.00002 0.00000 -0.03025 -0.03461 0.98470 D34 0.96259 0.00001 0.00000 -0.00149 -0.00165 0.96094 D35 2.96199 0.00000 0.00000 -0.00228 -0.00239 2.95961 D36 -1.21406 -0.00001 0.00000 -0.00097 -0.00130 -1.21536 D37 -0.82909 0.00003 0.00000 -0.00234 -0.00239 -0.83148 D38 1.17031 0.00003 0.00000 -0.00313 -0.00313 1.16718 D39 -3.00574 0.00001 0.00000 -0.00182 -0.00205 -3.00778 D40 2.73507 -0.00006 0.00000 -0.02070 -0.02077 2.71430 D41 -1.54871 -0.00006 0.00000 -0.02149 -0.02151 -1.57022 D42 0.55842 -0.00007 0.00000 -0.02017 -0.02043 0.53799 D43 1.14808 0.00001 0.00000 0.00501 0.00384 1.15192 D44 -1.75018 0.00005 0.00000 0.00476 0.00399 -1.74619 D45 2.98860 -0.00001 0.00000 -0.00530 -0.00577 2.98283 D46 0.09034 0.00002 0.00000 -0.00555 -0.00562 0.08472 D47 -0.58816 0.00008 0.00000 0.01374 0.01372 -0.57444 D48 2.79677 0.00012 0.00000 0.01349 0.01387 2.81064 D49 -0.00102 0.00000 0.00000 0.00728 0.00729 0.00627 D50 1.76832 -0.00001 0.00000 -0.00922 -0.00904 1.75928 D51 -1.94594 0.00019 0.00000 0.04781 0.04565 -1.90028 D52 -1.76691 0.00000 0.00000 -0.00898 -0.00911 -1.77602 D53 0.00243 -0.00002 0.00000 -0.02548 -0.02543 -0.02301 D54 2.57135 0.00019 0.00000 0.03155 0.02926 2.60061 D55 1.94331 -0.00018 0.00000 -0.02539 -0.02309 1.92022 D56 -2.57054 -0.00019 0.00000 -0.04189 -0.03942 -2.60995 D57 -0.00161 0.00002 0.00000 0.01514 0.01528 0.01367 D58 2.04620 0.00001 0.00000 0.21745 0.21439 2.26060 D59 -2.58047 -0.00007 0.00000 0.21547 0.21467 -2.36580 D60 0.06205 0.00006 0.00000 0.22509 0.22186 0.28390 D61 -2.04513 -0.00002 0.00000 -0.22571 -0.22231 -2.26745 D62 -0.05950 -0.00009 0.00000 -0.24895 -0.24541 -0.30491 D63 2.57929 0.00007 0.00000 -0.20204 -0.20056 2.37874 D64 -0.00244 0.00000 0.00000 0.01766 0.01764 0.01521 D65 2.16672 0.00002 0.00000 0.01566 0.01575 2.18246 D66 -2.09821 0.00003 0.00000 0.01710 0.01723 -2.08098 D67 -2.17163 -0.00002 0.00000 0.01900 0.01890 -2.15273 D68 -0.00247 0.00000 0.00000 0.01700 0.01700 0.01453 D69 2.01578 0.00001 0.00000 0.01843 0.01848 2.03426 D70 2.09304 -0.00002 0.00000 0.01986 0.01971 2.11275 D71 -2.02099 -0.00001 0.00000 0.01785 0.01781 -2.00318 D72 -0.00273 0.00000 0.00000 0.01929 0.01929 0.01656 D73 0.00043 -0.00001 0.00000 -0.00563 -0.00562 -0.00520 D74 2.89944 -0.00005 0.00000 -0.00534 -0.00572 2.89372 D75 -2.89901 0.00004 0.00000 -0.00081 -0.00044 -2.89944 D76 0.00001 0.00000 0.00000 -0.00053 -0.00054 -0.00053 D77 -0.09771 -0.00013 0.00000 -0.37521 -0.37310 -0.47081 D78 -2.17985 -0.00012 0.00000 -0.35991 -0.35618 -2.53603 D79 1.98997 -0.00018 0.00000 -0.36874 -0.37153 1.61844 D80 0.09675 0.00014 0.00000 0.38418 0.38201 0.47876 D81 2.17864 0.00013 0.00000 0.37152 0.36781 2.54645 D82 -1.99092 0.00019 0.00000 0.37765 0.38040 -1.61053 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.700046 0.001800 NO RMS Displacement 0.101314 0.001200 NO Predicted change in Energy=-4.429331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179237 0.721773 0.067225 2 6 0 -1.161769 3.453166 0.072434 3 6 0 -3.009836 1.392483 -1.114747 4 1 0 -2.698687 0.743489 -1.922086 5 6 0 -3.019392 2.775624 -1.115664 6 1 0 -2.701180 3.435290 -1.910702 7 1 0 -1.299763 4.531546 0.023499 8 1 0 -1.318825 -0.356579 0.019914 9 6 0 -0.179728 2.862836 -0.917422 10 1 0 -0.376001 3.253752 -1.924203 11 1 0 0.824393 3.223555 -0.658122 12 6 0 -0.180717 1.304559 -0.912232 13 1 0 -0.362902 0.908057 -1.919348 14 1 0 0.817923 0.943414 -0.634101 15 6 0 -1.473727 1.382226 1.246691 16 1 0 -1.923222 0.844040 2.076043 17 6 0 -1.467419 2.792068 1.246819 18 1 0 -1.912792 3.333349 2.076537 19 8 0 -4.057739 0.945340 -0.309979 20 8 0 -4.058080 3.213341 -0.300532 21 6 0 -4.899529 2.077472 -0.156777 22 1 0 -5.345496 2.075350 0.840505 23 1 0 -5.690540 2.080321 -0.932787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731454 0.000000 3 C 2.279913 3.011838 0.000000 4 H 2.503309 3.698996 1.081574 0.000000 5 C 3.000617 2.306817 1.383174 2.209692 0.000000 6 H 3.686690 2.510564 2.214018 2.691826 1.080973 7 H 3.811930 1.088274 3.751490 4.482373 2.708889 8 H 1.088378 3.813343 2.684435 2.624030 3.740610 9 C 2.559824 1.514169 3.195370 3.441821 2.847911 10 H 3.319923 2.154937 3.325151 3.419984 2.805327 11 H 3.286270 2.128678 4.273481 4.490035 3.896751 12 C 1.515261 2.559012 2.837720 2.770338 3.203668 13 H 2.155824 3.329109 2.808614 2.341576 3.345243 14 H 2.128293 3.273718 3.883867 3.750389 4.279473 15 C 1.383497 2.401040 2.817113 3.456828 3.148232 16 H 2.145650 3.376655 3.415063 4.073879 3.888393 17 C 2.400128 1.381902 3.148790 3.969213 2.826697 18 H 3.375762 2.143553 3.892911 4.828456 3.424291 19 O 2.911707 3.849945 1.394879 2.118173 2.253272 20 O 3.825035 2.930058 2.253283 3.252315 1.391010 21 C 3.965939 3.989476 2.226624 3.120822 2.223015 22 H 4.448353 4.471228 3.121637 4.051093 3.118932 23 H 4.816381 4.837865 2.773518 3.423012 2.766210 6 7 8 9 10 6 H 0.000000 7 H 2.628095 0.000000 8 H 4.473975 4.888164 0.000000 9 C 2.769842 2.219099 3.541296 0.000000 10 H 2.332294 2.505921 4.207493 1.097700 0.000000 11 H 3.747459 2.586017 4.227348 1.098004 1.744940 12 C 3.448143 3.541370 2.218911 1.558286 2.204898 13 H 3.443040 4.216876 2.504762 2.204217 2.345737 14 H 4.497026 4.218024 2.585229 2.181688 2.903012 15 C 3.961167 3.382999 2.133640 2.924043 3.842159 16 H 4.818084 4.266068 2.456511 4.009506 4.919611 17 C 3.450484 2.133167 3.382507 2.519344 3.385221 18 H 4.065713 2.454882 4.265918 3.491229 4.286488 19 O 3.256136 4.536355 3.050487 4.368609 4.635696 20 O 2.117330 3.074244 4.511156 3.942717 4.024382 21 C 3.122925 4.360424 4.333274 4.844780 4.996972 22 H 4.051047 4.802952 4.775115 5.513220 5.807591 23 H 3.424694 5.118780 5.094900 5.566112 5.532103 11 12 13 14 15 11 H 0.000000 12 C 2.181138 0.000000 13 H 2.891693 1.097583 0.000000 14 H 2.280277 1.097755 1.745697 0.000000 15 C 3.507159 2.517708 3.388595 2.996932 0.000000 16 H 4.548311 3.489726 4.289737 3.855987 1.086054 17 C 3.011209 2.920579 3.846306 3.489724 1.409857 18 H 3.870735 4.006096 4.924560 4.529476 2.165249 19 O 5.398766 3.939929 4.030295 4.886424 3.048148 20 O 4.895561 4.364810 4.646422 5.388808 3.525020 21 C 5.859021 4.841001 5.005514 5.848349 3.766856 22 H 6.452269 5.508279 5.814258 6.437660 3.954238 23 H 6.620179 5.564204 5.543575 6.613763 4.797809 16 17 18 19 20 16 H 0.000000 17 C 2.165683 0.000000 18 H 2.489330 1.086174 0.000000 19 O 3.203049 3.541720 3.999856 0.000000 20 O 3.977350 3.046849 3.204235 2.268021 0.000000 21 C 3.919852 3.776255 3.935164 1.419086 1.420879 22 H 3.841176 3.964625 3.859248 2.063699 2.062626 23 H 4.977362 4.805415 4.989738 2.083773 2.085283 21 22 23 21 C 0.000000 22 H 1.092456 0.000000 23 H 1.108106 1.806556 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094592 1.363608 0.288885 2 6 0 -1.122418 -1.367645 0.270823 3 6 0 0.759470 0.695518 -0.857462 4 1 0 0.468902 1.352402 -1.666087 5 6 0 0.763856 -0.687595 -0.869751 6 1 0 0.461043 -1.339390 -1.677199 7 1 0 -0.987409 -2.446117 0.215953 8 1 0 -0.949936 2.441757 0.253740 9 6 0 -2.079840 -0.765267 -0.735750 10 1 0 -1.862555 -1.148592 -1.741133 11 1 0 -3.090858 -1.124166 -0.501984 12 6 0 -2.073122 0.792898 -0.717486 13 1 0 -1.866960 1.197016 -1.716924 14 1 0 -3.076375 1.155654 -0.458725 15 6 0 -0.829048 0.692245 1.469065 16 1 0 -0.396210 1.221763 2.312732 17 6 0 -0.840646 -0.717514 1.457241 18 1 0 -0.415986 -1.267404 2.292141 19 8 0 1.790772 1.131844 -0.025761 20 8 0 1.782394 -1.136141 -0.035307 21 6 0 2.624669 -0.004825 0.136725 22 1 0 3.048213 -0.012727 1.143705 23 1 0 3.432831 -0.004355 -0.621413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9694644 0.9968122 0.9246690 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6614149975 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004669 0.000932 0.001835 Ang= -0.58 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. 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) = -500.507879206 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 0.000174157 -0.000135926 0.000018597 2 6 -0.000335033 0.000337700 -0.000519308 3 6 0.001361143 -0.001626112 -0.000995700 4 1 0.000072034 -0.000007058 0.000017611 5 6 0.003340783 0.001566819 -0.000482610 6 1 -0.000110979 -0.000071115 -0.000164420 7 1 0.000235512 0.000011244 0.000003241 8 1 0.000031890 0.000033840 -0.000108472 9 6 0.000048149 -0.000463297 0.000000739 10 1 -0.000050462 -0.000126774 0.000105148 11 1 -0.000139986 -0.000001747 0.000071694 12 6 -0.000404797 0.000392192 -0.000013402 13 1 -0.000022206 0.000121025 0.000079596 14 1 -0.000091057 0.000015432 0.000093165 15 6 0.000166531 -0.000209490 0.000085952 16 1 -0.000187972 0.000019200 -0.000058627 17 6 0.000294840 0.000056493 0.000634271 18 1 -0.000113190 -0.000004602 -0.000039366 19 8 -0.003673304 -0.001854503 -0.000999823 20 8 -0.005193874 0.001656827 -0.001103422 21 6 0.001634090 0.000325314 0.002715754 22 1 0.000773675 -0.000143395 0.000475857 23 1 0.002190056 0.000107932 0.000183525 ------------------------------------------------------------------- Cartesian Forces: Max 0.005193874 RMS 0.001116179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002693961 RMS 0.000532274 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00021 0.00183 0.00240 0.00408 Eigenvalues --- 0.01336 0.01434 0.01493 0.01592 0.02275 Eigenvalues --- 0.02360 0.02510 0.02791 0.03173 0.03466 Eigenvalues --- 0.03552 0.03984 0.04262 0.04613 0.05128 Eigenvalues --- 0.05133 0.05421 0.07104 0.07153 0.07365 Eigenvalues --- 0.07440 0.07815 0.08406 0.09125 0.09291 Eigenvalues --- 0.09467 0.09907 0.10476 0.10858 0.11675 Eigenvalues --- 0.11715 0.12491 0.14470 0.18462 0.18915 Eigenvalues --- 0.22698 0.25194 0.25312 0.25720 0.28394 Eigenvalues --- 0.28471 0.29730 0.30241 0.31290 0.31673 Eigenvalues --- 0.31687 0.32529 0.33681 0.35076 0.35082 Eigenvalues --- 0.35788 0.35865 0.36882 0.38567 0.38840 Eigenvalues --- 0.41309 0.41327 0.43664 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D59 1 0.56308 0.56181 -0.17388 0.17337 -0.15472 D63 R10 D47 D24 D16 1 0.15364 -0.12389 0.11801 -0.11795 0.11225 RFO step: Lambda0=8.325067485D-06 Lambda=-1.40821624D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05485092 RMS(Int)= 0.00359884 Iteration 2 RMS(Cart)= 0.00435928 RMS(Int)= 0.00117300 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00117299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30841 -0.00022 0.00000 0.03500 0.03492 4.34333 R2 2.05674 -0.00003 0.00000 -0.00031 -0.00031 2.05643 R3 2.86343 -0.00027 0.00000 -0.00218 -0.00189 2.86154 R4 2.61443 0.00024 0.00000 -0.00065 -0.00083 2.61360 R5 4.35925 -0.00021 0.00000 -0.01047 -0.01060 4.34865 R6 2.05654 -0.00002 0.00000 -0.00007 -0.00007 2.05647 R7 2.86136 -0.00011 0.00000 -0.00006 0.00020 2.86156 R8 2.61142 0.00061 0.00000 0.00243 0.00228 2.61370 R9 2.04388 0.00001 0.00000 -0.00130 -0.00130 2.04257 R10 2.61382 0.00201 0.00000 0.00170 0.00153 2.61535 R11 2.63594 0.00184 0.00000 -0.00273 -0.00252 2.63342 R12 2.04274 0.00005 0.00000 -0.00028 -0.00028 2.04246 R13 2.62863 0.00269 0.00000 0.00532 0.00524 2.63387 R14 2.07435 -0.00013 0.00000 -0.00038 -0.00038 2.07397 R15 2.07493 -0.00011 0.00000 -0.00037 -0.00037 2.07455 R16 2.94473 -0.00021 0.00000 -0.00329 -0.00258 2.94216 R17 2.07413 -0.00011 0.00000 -0.00032 -0.00032 2.07381 R18 2.07446 -0.00006 0.00000 0.00016 0.00016 2.07461 R19 2.05234 0.00002 0.00000 0.00056 0.00056 2.05290 R20 2.66424 0.00050 0.00000 0.00252 0.00219 2.66643 R21 2.05257 0.00001 0.00000 0.00033 0.00033 2.05290 R22 2.68168 -0.00030 0.00000 0.00458 0.00453 2.68621 R23 2.68507 -0.00077 0.00000 0.00048 0.00022 2.68529 R24 2.06444 0.00012 0.00000 0.00322 0.00322 2.06766 R25 2.09402 -0.00169 0.00000 -0.00755 -0.00755 2.08646 A1 1.73753 -0.00011 0.00000 -0.00167 -0.00160 1.73593 A2 1.65174 -0.00012 0.00000 -0.00582 -0.00620 1.64553 A3 1.70180 0.00019 0.00000 -0.00101 -0.00073 1.70106 A4 2.02360 0.00012 0.00000 0.00010 0.00043 2.02402 A5 2.07458 0.00010 0.00000 0.00285 0.00262 2.07719 A6 2.10335 -0.00021 0.00000 0.00062 0.00050 2.10385 A7 1.73734 0.00001 0.00000 -0.00009 0.00000 1.73734 A8 1.64193 -0.00012 0.00000 0.00065 0.00025 1.64218 A9 1.69015 0.00016 0.00000 0.00911 0.00938 1.69953 A10 2.02547 0.00014 0.00000 -0.00218 -0.00183 2.02364 A11 2.07626 0.00011 0.00000 0.00126 0.00099 2.07726 A12 2.10889 -0.00027 0.00000 -0.00313 -0.00325 2.10564 A13 1.55026 0.00028 0.00000 -0.00457 -0.00480 1.54547 A14 1.87556 -0.00016 0.00000 -0.00682 -0.00679 1.86877 A15 1.78216 0.00002 0.00000 0.00568 0.00710 1.78925 A16 2.21620 -0.00020 0.00000 0.00071 0.00119 2.21739 A17 2.04253 0.00007 0.00000 -0.01018 -0.00910 2.03343 A18 1.89204 0.00005 0.00000 0.01221 0.01018 1.90222 A19 1.86273 -0.00007 0.00000 0.00513 0.00525 1.86797 A20 1.53330 0.00034 0.00000 0.01020 0.01006 1.54336 A21 1.77938 0.00029 0.00000 0.01153 0.01274 1.79212 A22 2.22521 -0.00024 0.00000 -0.00733 -0.00695 2.21826 A23 1.89593 -0.00019 0.00000 0.00798 0.00569 1.90163 A24 2.04741 0.00017 0.00000 -0.01504 -0.01398 2.03343 A25 1.92280 -0.00004 0.00000 0.00001 0.00005 1.92284 A26 1.88667 -0.00012 0.00000 -0.00138 -0.00135 1.88532 A27 1.96848 0.00020 0.00000 0.00103 0.00091 1.96939 A28 1.83705 0.00008 0.00000 0.00085 0.00083 1.83788 A29 1.93806 -0.00007 0.00000 -0.00090 -0.00081 1.93725 A30 1.90531 -0.00005 0.00000 0.00037 0.00035 1.90566 A31 1.96837 0.00030 0.00000 0.00126 0.00118 1.96954 A32 1.92282 -0.00004 0.00000 0.00089 0.00091 1.92373 A33 1.88512 -0.00016 0.00000 -0.00102 -0.00099 1.88413 A34 1.93724 -0.00010 0.00000 -0.00026 -0.00018 1.93706 A35 1.90631 -0.00010 0.00000 -0.00078 -0.00081 1.90549 A36 1.83862 0.00009 0.00000 -0.00025 -0.00026 1.83836 A37 2.09735 -0.00004 0.00000 -0.00059 -0.00068 2.09667 A38 2.06746 0.00008 0.00000 0.00110 0.00129 2.06876 A39 2.09130 -0.00003 0.00000 -0.00045 -0.00057 2.09073 A40 2.07066 -0.00006 0.00000 -0.00181 -0.00160 2.06906 A41 2.09609 0.00001 0.00000 0.00028 0.00018 2.09627 A42 2.09043 0.00005 0.00000 0.00052 0.00038 2.09082 A43 1.82573 -0.00069 0.00000 0.03283 0.02515 1.85088 A44 1.82341 -0.00074 0.00000 0.03617 0.02789 1.85130 A45 1.84996 0.00244 0.00000 0.03010 0.02373 1.87369 A46 1.91682 -0.00034 0.00000 -0.00389 -0.00234 1.91447 A47 1.92825 -0.00148 0.00000 -0.01465 -0.01309 1.91516 A48 1.91311 -0.00019 0.00000 0.00081 0.00238 1.91549 A49 1.92819 -0.00159 0.00000 -0.01515 -0.01358 1.91461 A50 1.92612 0.00118 0.00000 0.00362 0.00347 1.92959 D1 -0.93349 -0.00004 0.00000 0.00195 0.00193 -0.93155 D2 3.10473 0.00011 0.00000 0.00448 0.00396 3.10869 D3 1.11583 0.00010 0.00000 -0.00905 -0.00792 1.10791 D4 1.11390 0.00004 0.00000 0.00040 0.00068 1.11457 D5 -1.13108 0.00018 0.00000 0.00294 0.00270 -1.12837 D6 -3.11997 0.00018 0.00000 -0.01060 -0.00918 -3.12915 D7 -3.04638 -0.00016 0.00000 -0.00033 -0.00019 -3.04657 D8 0.99183 -0.00002 0.00000 0.00221 0.00184 0.99367 D9 -0.99706 -0.00002 0.00000 -0.01133 -0.01004 -1.00711 D10 1.20734 0.00016 0.00000 0.00171 0.00184 1.20918 D11 -0.96782 0.00011 0.00000 0.00043 0.00050 -0.96732 D12 -2.96751 0.00012 0.00000 0.00083 0.00088 -2.96663 D13 3.00470 0.00000 0.00000 -0.00318 -0.00309 3.00161 D14 0.82954 -0.00005 0.00000 -0.00445 -0.00443 0.82511 D15 -1.17015 -0.00005 0.00000 -0.00405 -0.00405 -1.17420 D16 -0.56474 0.00006 0.00000 0.00637 0.00643 -0.55831 D17 -2.73990 0.00001 0.00000 0.00509 0.00509 -2.73481 D18 1.54359 0.00001 0.00000 0.00549 0.00548 1.54907 D19 1.73925 -0.00007 0.00000 0.00184 0.00205 1.74130 D20 -1.15411 -0.00007 0.00000 0.00162 0.00194 -1.15217 D21 -0.09847 -0.00008 0.00000 0.00360 0.00363 -0.09484 D22 -2.99183 -0.00009 0.00000 0.00338 0.00352 -2.98831 D23 -2.79996 -0.00014 0.00000 -0.00554 -0.00564 -2.80560 D24 0.58986 -0.00015 0.00000 -0.00576 -0.00574 0.58412 D25 -3.11402 -0.00009 0.00000 0.00067 0.00121 -3.11282 D26 0.92355 0.00006 0.00000 0.00385 0.00391 0.92746 D27 -1.12674 -0.00021 0.00000 0.01624 0.01500 -1.11175 D28 1.12213 -0.00020 0.00000 0.00278 0.00303 1.12516 D29 -1.12349 -0.00006 0.00000 0.00596 0.00574 -1.11775 D30 3.10941 -0.00032 0.00000 0.01834 0.01682 3.12623 D31 -1.00259 0.00007 0.00000 0.00441 0.00479 -0.99779 D32 3.03499 0.00022 0.00000 0.00759 0.00749 3.04248 D33 0.98470 -0.00005 0.00000 0.01997 0.01858 1.00328 D34 0.96094 -0.00006 0.00000 -0.00256 -0.00261 0.95833 D35 2.95961 -0.00006 0.00000 -0.00231 -0.00235 2.95726 D36 -1.21536 -0.00008 0.00000 -0.00215 -0.00226 -1.21762 D37 -0.83148 -0.00004 0.00000 -0.00240 -0.00241 -0.83389 D38 1.16718 -0.00004 0.00000 -0.00215 -0.00214 1.16504 D39 -3.00778 -0.00006 0.00000 -0.00199 -0.00205 -3.00984 D40 2.71430 0.00000 0.00000 0.00801 0.00799 2.72229 D41 -1.57022 0.00000 0.00000 0.00826 0.00825 -1.56197 D42 0.53799 -0.00002 0.00000 0.00842 0.00834 0.54634 D43 1.15192 -0.00003 0.00000 -0.00134 -0.00171 1.15021 D44 -1.74619 0.00000 0.00000 0.00319 0.00295 -1.74324 D45 2.98283 0.00011 0.00000 0.00441 0.00427 2.98710 D46 0.08472 0.00014 0.00000 0.00895 0.00893 0.09365 D47 -0.57444 0.00007 0.00000 -0.00711 -0.00712 -0.58156 D48 2.81064 0.00010 0.00000 -0.00257 -0.00246 2.80817 D49 0.00627 0.00001 0.00000 -0.00377 -0.00377 0.00249 D50 1.75928 0.00030 0.00000 0.01088 0.01089 1.77017 D51 -1.90028 -0.00020 0.00000 -0.02279 -0.02338 -1.92366 D52 -1.77602 -0.00014 0.00000 0.00773 0.00775 -1.76827 D53 -0.02301 0.00015 0.00000 0.02238 0.02241 -0.00059 D54 2.60061 -0.00035 0.00000 -0.01129 -0.01185 2.58877 D55 1.92022 -0.00002 0.00000 0.00509 0.00579 1.92600 D56 -2.60995 0.00027 0.00000 0.01974 0.02045 -2.58951 D57 0.01367 -0.00023 0.00000 -0.01392 -0.01382 -0.00015 D58 2.26060 -0.00116 0.00000 -0.11333 -0.11401 2.14658 D59 -2.36580 -0.00081 0.00000 -0.11823 -0.11818 -2.48398 D60 0.28390 -0.00101 0.00000 -0.11288 -0.11356 0.17034 D61 -2.26745 0.00135 0.00000 0.11998 0.12080 -2.14664 D62 -0.30491 0.00133 0.00000 0.13386 0.13473 -0.17018 D63 2.37874 0.00077 0.00000 0.10580 0.10613 2.48486 D64 0.01521 -0.00003 0.00000 -0.00748 -0.00749 0.00772 D65 2.18246 0.00006 0.00000 -0.00556 -0.00553 2.17693 D66 -2.08098 0.00005 0.00000 -0.00648 -0.00644 -2.08742 D67 -2.15273 -0.00006 0.00000 -0.00758 -0.00761 -2.16034 D68 0.01453 0.00002 0.00000 -0.00566 -0.00566 0.00887 D69 2.03426 0.00002 0.00000 -0.00658 -0.00656 2.02770 D70 2.11275 -0.00009 0.00000 -0.00831 -0.00836 2.10439 D71 -2.00318 0.00000 0.00000 -0.00639 -0.00641 -2.00959 D72 0.01656 -0.00001 0.00000 -0.00731 -0.00731 0.00925 D73 -0.00520 0.00005 0.00000 0.00618 0.00618 0.00099 D74 2.89372 0.00001 0.00000 0.00163 0.00151 2.89523 D75 -2.89944 0.00005 0.00000 0.00598 0.00609 -2.89335 D76 -0.00053 0.00001 0.00000 0.00143 0.00142 0.00090 D77 -0.47081 0.00105 0.00000 0.19658 0.19686 -0.27395 D78 -2.53603 0.00007 0.00000 0.18066 0.18165 -2.35438 D79 1.61844 -0.00021 0.00000 0.18835 0.18736 1.80580 D80 0.47876 -0.00124 0.00000 -0.20453 -0.20486 0.27391 D81 2.54645 -0.00037 0.00000 -0.19182 -0.19277 2.35368 D82 -1.61053 -0.00004 0.00000 -0.19662 -0.19567 -1.80620 Item Value Threshold Converged? Maximum Force 0.002694 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.362749 0.001800 NO RMS Displacement 0.054703 0.001200 NO Predicted change in Energy=-9.213022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186801 0.718321 0.065515 2 6 0 -1.182789 3.450915 0.066183 3 6 0 -3.005820 1.393463 -1.166540 4 1 0 -2.672796 0.743459 -1.963346 5 6 0 -3.006697 2.777446 -1.164817 6 1 0 -2.674263 3.430557 -1.959243 7 1 0 -1.318159 4.529433 0.013947 8 1 0 -1.325093 -0.359775 0.012620 9 6 0 -0.176763 2.861882 -0.900243 10 1 0 -0.349803 3.252245 -1.911270 11 1 0 0.819687 3.224643 -0.616217 12 6 0 -0.174850 1.304967 -0.896142 13 1 0 -0.337960 0.909084 -1.906582 14 1 0 0.819896 0.946342 -0.600984 15 6 0 -1.508129 1.379174 1.237214 16 1 0 -1.974304 0.840088 2.057103 17 6 0 -1.505440 2.790185 1.237644 18 1 0 -1.968797 3.330625 2.058238 19 8 0 -4.076209 0.938389 -0.398986 20 8 0 -4.078179 3.228550 -0.396011 21 6 0 -4.869786 2.082723 -0.113768 22 1 0 -5.153537 2.080536 0.942954 23 1 0 -5.767675 2.083218 -0.756304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732596 0.000000 3 C 2.298392 3.012665 0.000000 4 H 2.514973 3.697218 1.080884 0.000000 5 C 3.010936 2.301208 1.383984 2.210484 0.000000 6 H 3.697082 2.515404 2.210896 2.687101 1.080823 7 H 3.813723 1.088235 3.751807 4.480884 2.703720 8 H 1.088216 3.813722 2.699833 2.633983 3.749173 9 C 2.558851 1.514275 3.198551 3.442104 2.843529 10 H 3.320996 2.154914 3.326277 3.419505 2.800306 11 H 3.282133 2.127623 4.276748 4.490931 3.891292 12 C 1.514260 2.558731 2.845230 2.773797 3.203083 13 H 2.155479 3.326626 2.810651 2.341391 3.341129 14 H 2.126746 3.275476 3.893055 3.754476 4.279447 15 C 1.383060 2.401930 2.832192 3.464702 3.157629 16 H 2.145090 3.377377 3.429595 4.081818 3.898713 17 C 2.401673 1.383108 3.159441 3.974687 2.832976 18 H 3.377364 2.144892 3.902205 4.833443 3.430937 19 O 2.934770 3.860188 1.393544 2.110637 2.261081 20 O 3.856725 2.940468 2.260800 3.256888 1.393784 21 C 3.931681 3.936786 2.248950 3.168806 2.249100 22 H 4.284918 4.291096 3.087835 4.048263 3.088253 23 H 4.850024 4.854714 2.876091 3.581924 2.876080 6 7 8 9 10 6 H 0.000000 7 H 2.634393 0.000000 8 H 4.480526 4.889212 0.000000 9 C 2.771711 2.217939 3.539923 0.000000 10 H 2.331784 2.505071 4.207045 1.097497 0.000000 11 H 3.748841 2.582628 4.224164 1.097806 1.745173 12 C 3.448969 3.540141 2.218169 1.556921 2.202949 13 H 3.437864 4.213804 2.503551 2.202753 2.343195 14 H 4.497260 4.217577 2.585233 2.179949 2.898660 15 C 3.973082 3.384760 2.134731 2.922273 3.842273 16 H 4.830270 4.268053 2.457856 4.008080 4.919907 17 C 3.463569 2.134828 3.384591 2.518151 3.385949 18 H 4.080174 2.457558 4.268250 3.490518 4.287689 19 O 3.257416 4.546752 3.069737 4.376845 4.639724 20 O 2.110801 3.078648 4.541204 3.950917 4.024595 21 C 3.169031 4.314715 4.306578 4.821836 5.002904 22 H 4.048716 4.644381 4.634395 5.364342 5.709235 23 H 3.582119 5.135703 5.127961 5.646710 5.661617 11 12 13 14 15 11 H 0.000000 12 C 2.180049 0.000000 13 H 2.892576 1.097413 0.000000 14 H 2.278351 1.097839 1.745453 0.000000 15 C 3.501383 2.516813 3.387289 2.997669 0.000000 16 H 4.543030 3.489385 4.288727 3.858014 1.086348 17 C 3.005289 2.920511 3.845478 3.491059 1.411013 18 H 3.865175 4.006232 4.923747 4.531344 2.166669 19 O 5.407767 3.949956 4.030907 4.900277 3.076764 20 O 4.902815 4.380215 4.653062 5.407553 3.562692 21 C 5.824649 4.822805 5.012889 5.822476 3.690647 22 H 6.278487 5.363871 5.716812 6.273121 3.723909 23 H 6.686987 5.648444 5.673053 6.686756 4.755367 16 17 18 19 20 16 H 0.000000 17 C 2.166616 0.000000 18 H 2.490543 1.086347 0.000000 19 O 3.234199 3.566029 4.025163 0.000000 20 O 4.018559 3.078958 3.237785 2.290164 0.000000 21 C 3.826309 3.694002 3.832834 1.421483 1.420994 22 H 3.589925 3.728144 3.598493 2.065415 2.065710 23 H 4.883676 4.758390 4.889697 2.073491 2.072677 21 22 23 21 C 0.000000 22 H 1.094158 0.000000 23 H 1.104108 1.806834 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100288 1.366048 0.287280 2 6 0 -1.105386 -1.366544 0.285803 3 6 0 0.754604 0.691053 -0.890158 4 1 0 0.445885 1.341774 -1.696114 5 6 0 0.754888 -0.692931 -0.889435 6 1 0 0.446179 -1.345326 -1.693959 7 1 0 -0.968932 -2.445079 0.236853 8 1 0 -0.960050 2.444125 0.239354 9 6 0 -2.081741 -0.776392 -0.709928 10 1 0 -1.878605 -1.166089 -1.715598 11 1 0 -3.086403 -1.138948 -0.456187 12 6 0 -2.083168 0.780520 -0.704733 13 1 0 -1.889667 1.177072 -1.709532 14 1 0 -3.086180 1.139341 -0.439280 15 6 0 -0.814509 0.704209 1.467600 16 1 0 -0.372926 1.242505 2.301502 17 6 0 -0.817761 -0.706800 1.466904 18 1 0 -0.379438 -1.248029 2.300627 19 8 0 1.801667 1.145126 -0.090507 20 8 0 1.802652 -1.145037 -0.089170 21 6 0 2.585884 0.000258 0.217539 22 1 0 2.837811 0.001557 1.282299 23 1 0 3.502641 -0.000141 -0.397775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521986 0.9979071 0.9266099 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9557032586 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003771 -0.001366 -0.001461 Ang= 0.49 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. 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) = -500.508371005 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 -0.000002455 0.000053631 0.000089824 2 6 -0.000071274 -0.000108200 0.000118494 3 6 -0.000676887 0.000305827 0.000245073 4 1 0.000074878 -0.000000946 0.000046727 5 6 -0.001058425 -0.000316563 0.000314974 6 1 0.000050245 -0.000002614 0.000030406 7 1 -0.000029213 0.000005109 0.000054469 8 1 -0.000016235 -0.000011314 0.000046066 9 6 0.000011798 0.000075153 -0.000000094 10 1 0.000015186 0.000016024 -0.000019402 11 1 0.000009046 0.000006894 -0.000004047 12 6 0.000058407 -0.000063186 -0.000001655 13 1 -0.000022851 -0.000018322 -0.000018178 14 1 0.000007359 -0.000009041 -0.000044638 15 6 -0.000090833 0.000096739 -0.000051252 16 1 0.000007338 0.000007891 0.000007107 17 6 -0.000030282 -0.000062247 -0.000169842 18 1 0.000007361 -0.000006077 0.000012659 19 8 0.000812052 0.000291690 0.000163979 20 8 0.001232807 -0.000075269 0.000178418 21 6 0.000133968 -0.000186340 -0.001140844 22 1 0.000143216 0.000049282 -0.000106090 23 1 -0.000565209 -0.000048121 0.000247845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232807 RMS 0.000298862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000986560 RMS 0.000144724 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00022 0.00187 0.00365 0.00418 Eigenvalues --- 0.01336 0.01434 0.01493 0.01593 0.02277 Eigenvalues --- 0.02363 0.02510 0.02792 0.03173 0.03470 Eigenvalues --- 0.03553 0.03984 0.04262 0.04615 0.05129 Eigenvalues --- 0.05133 0.05422 0.07105 0.07153 0.07366 Eigenvalues --- 0.07440 0.07826 0.08406 0.09134 0.09367 Eigenvalues --- 0.09491 0.10000 0.10478 0.10862 0.11675 Eigenvalues --- 0.11713 0.12572 0.14477 0.18511 0.18934 Eigenvalues --- 0.23132 0.25300 0.25721 0.25750 0.28472 Eigenvalues --- 0.29169 0.29738 0.30244 0.31293 0.31682 Eigenvalues --- 0.31857 0.32540 0.33692 0.35078 0.35084 Eigenvalues --- 0.35789 0.35866 0.37200 0.38569 0.38885 Eigenvalues --- 0.41335 0.41465 0.43667 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 0.56325 0.56168 0.17326 -0.17303 -0.15563 D63 R10 D24 D47 D16 1 0.15508 -0.12423 -0.11804 0.11772 0.11243 RFO step: Lambda0=5.638212973D-07 Lambda=-2.16037658D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00629511 RMS(Int)= 0.00002639 Iteration 2 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000861 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34333 -0.00002 0.00000 0.00842 0.00842 4.35175 R2 2.05643 0.00001 0.00000 0.00006 0.00006 2.05649 R3 2.86154 0.00003 0.00000 -0.00022 -0.00022 2.86132 R4 2.61360 -0.00006 0.00000 -0.00041 -0.00040 2.61320 R5 4.34865 -0.00004 0.00000 -0.01490 -0.01490 4.33375 R6 2.05647 0.00001 0.00000 0.00006 0.00006 2.05653 R7 2.86156 0.00002 0.00000 0.00060 0.00060 2.86217 R8 2.61370 -0.00015 0.00000 0.00051 0.00051 2.61421 R9 2.04257 -0.00001 0.00000 -0.00021 -0.00021 2.04237 R10 2.61535 -0.00034 0.00000 -0.00032 -0.00032 2.61503 R11 2.63342 -0.00079 0.00000 -0.00338 -0.00338 2.63003 R12 2.04246 -0.00001 0.00000 0.00033 0.00033 2.04279 R13 2.63387 -0.00099 0.00000 -0.00123 -0.00123 2.63264 R14 2.07397 0.00002 0.00000 -0.00009 -0.00009 2.07388 R15 2.07455 0.00001 0.00000 -0.00004 -0.00004 2.07451 R16 2.94216 0.00002 0.00000 0.00033 0.00033 2.94249 R17 2.07381 0.00003 0.00000 0.00027 0.00027 2.07408 R18 2.07461 0.00000 0.00000 0.00003 0.00003 2.07465 R19 2.05290 0.00000 0.00000 0.00002 0.00002 2.05292 R20 2.66643 -0.00015 0.00000 -0.00069 -0.00068 2.66575 R21 2.05290 0.00000 0.00000 -0.00003 -0.00003 2.05286 R22 2.68621 -0.00021 0.00000 -0.00038 -0.00038 2.68584 R23 2.68529 0.00002 0.00000 -0.00030 -0.00030 2.68499 R24 2.06766 -0.00014 0.00000 -0.00045 -0.00045 2.06721 R25 2.08646 0.00032 0.00000 0.00103 0.00103 2.08749 A1 1.73593 0.00002 0.00000 0.00081 0.00081 1.73674 A2 1.64553 0.00004 0.00000 -0.00322 -0.00322 1.64231 A3 1.70106 -0.00008 0.00000 -0.00324 -0.00323 1.69783 A4 2.02402 -0.00002 0.00000 0.00020 0.00020 2.02422 A5 2.07719 -0.00002 0.00000 -0.00030 -0.00030 2.07689 A6 2.10385 0.00006 0.00000 0.00251 0.00249 2.10634 A7 1.73734 0.00000 0.00000 -0.00067 -0.00067 1.73667 A8 1.64218 0.00005 0.00000 0.00486 0.00486 1.64704 A9 1.69953 -0.00006 0.00000 0.00280 0.00281 1.70234 A10 2.02364 -0.00002 0.00000 0.00012 0.00013 2.02376 A11 2.07726 -0.00003 0.00000 -0.00081 -0.00081 2.07644 A12 2.10564 0.00006 0.00000 -0.00223 -0.00226 2.10338 A13 1.54547 0.00000 0.00000 -0.00468 -0.00467 1.54080 A14 1.86877 0.00003 0.00000 -0.00254 -0.00255 1.86621 A15 1.78925 -0.00021 0.00000 -0.00087 -0.00086 1.78839 A16 2.21739 0.00002 0.00000 0.00206 0.00205 2.21944 A17 2.03343 -0.00002 0.00000 0.00222 0.00221 2.03565 A18 1.90222 0.00008 0.00000 0.00030 0.00028 1.90250 A19 1.86797 0.00000 0.00000 0.00278 0.00277 1.87074 A20 1.54336 0.00001 0.00000 0.00426 0.00427 1.54763 A21 1.79212 -0.00027 0.00000 -0.00326 -0.00325 1.78887 A22 2.21826 0.00000 0.00000 -0.00235 -0.00236 2.21589 A23 1.90163 0.00017 0.00000 -0.00031 -0.00032 1.90131 A24 2.03343 -0.00005 0.00000 0.00030 0.00030 2.03374 A25 1.92284 0.00001 0.00000 0.00053 0.00054 1.92339 A26 1.88532 0.00002 0.00000 -0.00087 -0.00086 1.88446 A27 1.96939 -0.00004 0.00000 -0.00015 -0.00019 1.96920 A28 1.83788 -0.00001 0.00000 0.00061 0.00061 1.83848 A29 1.93725 0.00002 0.00000 -0.00022 -0.00021 1.93703 A30 1.90566 0.00001 0.00000 0.00013 0.00015 1.90581 A31 1.96954 -0.00006 0.00000 -0.00046 -0.00050 1.96905 A32 1.92373 0.00001 0.00000 -0.00077 -0.00076 1.92297 A33 1.88413 0.00003 0.00000 0.00162 0.00164 1.88577 A34 1.93706 0.00003 0.00000 0.00033 0.00034 1.93740 A35 1.90549 0.00002 0.00000 -0.00001 0.00000 1.90550 A36 1.83836 -0.00002 0.00000 -0.00068 -0.00068 1.83767 A37 2.09667 0.00002 0.00000 -0.00036 -0.00036 2.09631 A38 2.06876 -0.00001 0.00000 0.00064 0.00063 2.06939 A39 2.09073 0.00000 0.00000 0.00001 0.00002 2.09075 A40 2.06906 0.00002 0.00000 -0.00092 -0.00093 2.06813 A41 2.09627 0.00000 0.00000 0.00069 0.00069 2.09696 A42 2.09082 -0.00002 0.00000 0.00026 0.00026 2.09108 A43 1.85088 -0.00012 0.00000 -0.00142 -0.00146 1.84943 A44 1.85130 -0.00015 0.00000 -0.00145 -0.00147 1.84983 A45 1.87369 -0.00008 0.00000 -0.00082 -0.00084 1.87285 A46 1.91447 -0.00018 0.00000 -0.00222 -0.00221 1.91226 A47 1.91516 0.00033 0.00000 0.00326 0.00326 1.91842 A48 1.91549 -0.00025 0.00000 -0.00197 -0.00197 1.91352 A49 1.91461 0.00040 0.00000 0.00375 0.00375 1.91836 A50 1.92959 -0.00021 0.00000 -0.00195 -0.00195 1.92764 D1 -0.93155 -0.00001 0.00000 0.00438 0.00438 -0.92717 D2 3.10869 -0.00003 0.00000 0.00446 0.00445 3.11314 D3 1.10791 -0.00004 0.00000 0.00549 0.00549 1.11341 D4 1.11457 -0.00002 0.00000 0.00399 0.00400 1.11857 D5 -1.12837 -0.00004 0.00000 0.00407 0.00407 -1.12431 D6 -3.12915 -0.00005 0.00000 0.00510 0.00511 -3.12404 D7 -3.04657 0.00003 0.00000 0.00537 0.00538 -3.04119 D8 0.99367 0.00001 0.00000 0.00545 0.00545 0.99912 D9 -1.00711 0.00000 0.00000 0.00648 0.00649 -1.00062 D10 1.20918 -0.00003 0.00000 0.00772 0.00771 1.21689 D11 -0.96732 -0.00003 0.00000 0.00821 0.00821 -0.95911 D12 -2.96663 -0.00003 0.00000 0.00852 0.00852 -2.95811 D13 3.00161 0.00001 0.00000 0.00700 0.00700 3.00861 D14 0.82511 0.00001 0.00000 0.00750 0.00750 0.83261 D15 -1.17420 0.00001 0.00000 0.00781 0.00781 -1.16639 D16 -0.55831 0.00002 0.00000 0.01303 0.01303 -0.54528 D17 -2.73481 0.00003 0.00000 0.01353 0.01353 -2.72128 D18 1.54907 0.00003 0.00000 0.01384 0.01384 1.56291 D19 1.74130 -0.00001 0.00000 0.00281 0.00281 1.74412 D20 -1.15217 -0.00002 0.00000 0.00149 0.00150 -1.15067 D21 -0.09484 0.00002 0.00000 0.00392 0.00391 -0.09092 D22 -2.98831 0.00001 0.00000 0.00260 0.00260 -2.98571 D23 -2.80560 0.00000 0.00000 -0.00243 -0.00244 -2.80804 D24 0.58412 -0.00001 0.00000 -0.00375 -0.00375 0.58037 D25 -3.11282 0.00001 0.00000 0.00525 0.00526 -3.10756 D26 0.92746 0.00001 0.00000 0.00561 0.00560 0.93306 D27 -1.11175 0.00008 0.00000 0.00455 0.00455 -1.10720 D28 1.12516 0.00003 0.00000 0.00414 0.00414 1.12931 D29 -1.11775 0.00002 0.00000 0.00449 0.00448 -1.11327 D30 3.12623 0.00010 0.00000 0.00344 0.00343 3.12966 D31 -0.99779 -0.00003 0.00000 0.00501 0.00501 -0.99278 D32 3.04248 -0.00003 0.00000 0.00536 0.00535 3.04783 D33 1.00328 0.00004 0.00000 0.00430 0.00430 1.00758 D34 0.95833 0.00002 0.00000 0.00857 0.00858 0.96691 D35 2.95726 0.00002 0.00000 0.00910 0.00910 2.96636 D36 -1.21762 0.00002 0.00000 0.00857 0.00858 -1.20904 D37 -0.83389 -0.00001 0.00000 0.00680 0.00680 -0.82709 D38 1.16504 -0.00001 0.00000 0.00732 0.00733 1.17237 D39 -3.00984 -0.00001 0.00000 0.00680 0.00680 -3.00304 D40 2.72229 -0.00001 0.00000 0.01446 0.01445 2.73674 D41 -1.56197 -0.00001 0.00000 0.01498 0.01498 -1.54699 D42 0.54634 -0.00001 0.00000 0.01446 0.01446 0.56079 D43 1.15021 0.00003 0.00000 0.00163 0.00162 1.15184 D44 -1.74324 0.00002 0.00000 0.00147 0.00147 -1.74177 D45 2.98710 -0.00001 0.00000 0.00232 0.00232 2.98942 D46 0.09365 -0.00002 0.00000 0.00216 0.00216 0.09581 D47 -0.58156 0.00000 0.00000 -0.00537 -0.00536 -0.58692 D48 2.80817 -0.00001 0.00000 -0.00552 -0.00551 2.80266 D49 0.00249 0.00000 0.00000 -0.00617 -0.00617 -0.00368 D50 1.77017 0.00002 0.00000 0.00075 0.00074 1.77091 D51 -1.92366 0.00023 0.00000 -0.00361 -0.00362 -1.92728 D52 -1.76827 -0.00003 0.00000 0.00124 0.00125 -1.76702 D53 -0.00059 -0.00001 0.00000 0.00816 0.00816 0.00757 D54 2.58877 0.00020 0.00000 0.00380 0.00380 2.59257 D55 1.92600 -0.00019 0.00000 -0.00826 -0.00826 1.91774 D56 -2.58951 -0.00017 0.00000 -0.00133 -0.00134 -2.59085 D57 -0.00015 0.00004 0.00000 -0.00570 -0.00570 -0.00585 D58 2.14658 0.00015 0.00000 0.00826 0.00825 2.15483 D59 -2.48398 0.00003 0.00000 0.00302 0.00302 -2.48096 D60 0.17034 0.00018 0.00000 0.01142 0.01142 0.18176 D61 -2.14664 -0.00017 0.00000 -0.00389 -0.00388 -2.15053 D62 -0.17018 -0.00023 0.00000 -0.00241 -0.00241 -0.17259 D63 2.48486 -0.00004 0.00000 -0.00718 -0.00719 2.47768 D64 0.00772 -0.00001 0.00000 -0.01707 -0.01707 -0.00934 D65 2.17693 -0.00002 0.00000 -0.01818 -0.01818 2.15875 D66 -2.08742 -0.00002 0.00000 -0.01882 -0.01881 -2.10623 D67 -2.16034 0.00000 0.00000 -0.01748 -0.01748 -2.17782 D68 0.00887 -0.00001 0.00000 -0.01859 -0.01859 -0.00972 D69 2.02770 -0.00001 0.00000 -0.01923 -0.01922 2.00848 D70 2.10439 0.00000 0.00000 -0.01818 -0.01818 2.08621 D71 -2.00959 -0.00001 0.00000 -0.01929 -0.01929 -2.02888 D72 0.00925 -0.00001 0.00000 -0.01993 -0.01993 -0.01068 D73 0.00099 0.00000 0.00000 0.00025 0.00025 0.00124 D74 2.89523 0.00002 0.00000 0.00047 0.00047 2.89570 D75 -2.89335 -0.00001 0.00000 -0.00100 -0.00100 -2.89435 D76 0.00090 0.00001 0.00000 -0.00079 -0.00079 0.00011 D77 -0.27395 -0.00029 0.00000 -0.01287 -0.01287 -0.28682 D78 -2.35438 0.00015 0.00000 -0.00879 -0.00879 -2.36316 D79 1.80580 0.00032 0.00000 -0.00703 -0.00703 1.79877 D80 0.27391 0.00032 0.00000 0.00943 0.00942 0.28333 D81 2.35368 -0.00008 0.00000 0.00519 0.00519 2.35887 D82 -1.80620 -0.00025 0.00000 0.00391 0.00390 -1.80229 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.030844 0.001800 NO RMS Displacement 0.006296 0.001200 NO Predicted change in Energy=-1.059843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181607 0.717282 0.066755 2 6 0 -1.189214 3.449173 0.063901 3 6 0 -3.008121 1.391167 -1.163215 4 1 0 -2.674866 0.736608 -1.956037 5 6 0 -3.004577 2.774976 -1.164608 6 1 0 -2.673051 3.423303 -1.963558 7 1 0 -1.327211 4.527385 0.011542 8 1 0 -1.317901 -0.361148 0.014851 9 6 0 -0.175610 2.863219 -0.896963 10 1 0 -0.338760 3.258671 -1.907606 11 1 0 0.818592 3.222868 -0.601426 12 6 0 -0.176544 1.306126 -0.900583 13 1 0 -0.349982 0.915163 -1.911371 14 1 0 0.820492 0.944239 -0.617306 15 6 0 -1.505210 1.378291 1.237486 16 1 0 -1.967765 0.837806 2.058519 17 6 0 -1.508566 2.788940 1.236864 18 1 0 -1.973495 3.328243 2.057293 19 8 0 -4.073935 0.941444 -0.389413 20 8 0 -4.074080 3.230602 -0.396889 21 6 0 -4.869313 2.087155 -0.115983 22 1 0 -5.157210 2.089852 0.939372 23 1 0 -5.766332 2.085104 -0.760660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731904 0.000000 3 C 2.302846 3.008259 0.000000 4 H 2.514336 3.693958 1.080775 0.000000 5 C 3.012238 2.293321 1.383813 2.211337 0.000000 6 H 3.697178 2.512575 2.209615 2.686706 1.080999 7 H 3.813285 1.088267 3.747182 4.478564 2.695891 8 H 1.088246 3.812809 2.704679 2.632645 3.751169 9 C 2.558482 1.514594 3.203270 3.448244 2.842969 10 H 3.326734 2.155552 3.341733 3.438102 2.809376 11 H 3.274940 2.127242 4.279540 4.496745 3.890296 12 C 1.514145 2.558980 2.845001 2.771272 3.197655 13 H 2.154934 3.320725 2.802145 2.332158 3.326174 14 H 2.127875 3.282934 3.893075 3.748712 4.275779 15 C 1.382846 2.401189 2.832361 3.460989 3.157355 16 H 2.144689 3.376963 3.430469 4.077609 3.900789 17 C 2.401630 1.383378 3.156392 3.970761 2.829367 18 H 3.377343 2.145538 3.897997 4.828593 3.427810 19 O 2.936647 3.849132 1.391754 2.110370 2.259711 20 O 3.859811 2.929599 2.259877 3.257107 1.393135 21 C 3.938161 3.928178 2.246136 3.166287 2.247210 22 H 4.295443 4.284763 3.086683 4.046813 3.087062 23 H 4.855435 4.846710 2.872513 3.578342 2.875133 6 7 8 9 10 6 H 0.000000 7 H 2.632737 0.000000 8 H 4.480245 4.888543 0.000000 9 C 2.772820 2.218336 3.540165 0.000000 10 H 2.340759 2.503957 4.213983 1.097452 0.000000 11 H 3.753285 2.584949 4.217769 1.097784 1.745523 12 C 3.441642 3.540129 2.218224 1.557097 2.202916 13 H 3.419084 4.207222 2.505228 2.203259 2.343538 14 H 4.490322 4.224572 2.583870 2.180117 2.892289 15 C 3.973992 3.383995 2.134378 2.920397 3.845522 16 H 4.833148 4.267718 2.456907 4.006118 4.923859 17 C 3.464267 2.134595 3.384187 2.517043 3.387741 18 H 4.082360 2.457789 4.267666 3.489451 4.289246 19 O 3.255769 4.534780 3.075043 4.375815 4.650375 20 O 2.110561 3.064923 4.546066 3.947545 4.029351 21 C 3.165816 4.303193 4.315533 4.821104 5.010816 22 H 4.046744 4.633717 4.647842 5.365310 5.717419 23 H 3.578565 5.125118 5.135572 5.646256 5.670211 11 12 13 14 15 11 H 0.000000 12 C 2.180296 0.000000 13 H 2.899487 1.097554 0.000000 14 H 2.278685 1.097857 1.745124 0.000000 15 C 3.490576 2.518313 3.385903 3.006251 0.000000 16 H 4.530740 3.490570 4.287566 3.865972 1.086358 17 C 2.997210 2.922619 3.842491 3.502196 1.410654 18 H 3.856895 4.008369 4.920268 4.543492 2.166492 19 O 5.402468 3.947650 4.023042 4.899730 3.071804 20 O 4.896951 4.375854 4.639377 5.406743 3.563893 21 C 5.820460 4.821585 5.002133 5.825071 3.694801 22 H 6.274392 5.367187 5.711048 6.282404 3.732599 23 H 6.684392 5.645539 5.659483 6.686432 4.759132 16 17 18 19 20 16 H 0.000000 17 C 2.166311 0.000000 18 H 2.490443 1.086329 0.000000 19 O 3.230954 3.555156 4.011861 0.000000 20 O 4.023812 3.073447 3.231872 2.289171 0.000000 21 C 3.835141 3.690165 3.827425 1.421283 1.420836 22 H 3.604535 3.726906 3.594357 2.063491 2.063994 23 H 4.892099 4.755424 4.885884 2.076052 2.075624 21 22 23 21 C 0.000000 22 H 1.093922 0.000000 23 H 1.104652 1.805868 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107235 1.366768 0.282086 2 6 0 -1.095839 -1.365099 0.290315 3 6 0 0.755403 0.690742 -0.891228 4 1 0 0.444604 1.341686 -1.696057 5 6 0 0.753781 -0.693065 -0.887224 6 1 0 0.446657 -1.345017 -1.692949 7 1 0 -0.954905 -2.443304 0.246302 8 1 0 -0.970944 2.445185 0.229906 9 6 0 -2.081684 -0.784423 -0.702115 10 1 0 -1.888493 -1.183607 -1.705973 11 1 0 -3.083620 -1.144372 -0.434366 12 6 0 -2.082759 0.772643 -0.711896 13 1 0 -1.880347 1.159883 -1.718722 14 1 0 -3.088148 1.134172 -0.459352 15 6 0 -0.817134 0.710847 1.464402 16 1 0 -0.379538 1.255237 2.296462 17 6 0 -0.811846 -0.699788 1.469486 18 1 0 -0.370393 -1.235173 2.305304 19 8 0 1.797505 1.145075 -0.088367 20 8 0 1.800976 -1.144092 -0.086737 21 6 0 2.586095 0.001622 0.212769 22 1 0 2.842989 0.003500 1.276097 23 1 0 3.501593 0.002459 -0.405390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535796 0.9990697 0.9275329 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1990078048 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002082 -0.000184 -0.000810 Ang= 0.26 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. 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) = -500.508380370 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 -0.000117809 -0.000063916 -0.000068540 2 6 0.000105342 -0.000036320 0.000097196 3 6 0.000343063 0.000057010 -0.000001314 4 1 -0.000017048 0.000028709 -0.000048413 5 6 -0.000244914 -0.000007323 -0.000276435 6 1 0.000042523 0.000002975 0.000025794 7 1 -0.000026551 -0.000004801 -0.000006160 8 1 0.000047532 -0.000009527 0.000038267 9 6 -0.000100333 0.000031740 -0.000008856 10 1 -0.000007622 -0.000001155 -0.000007539 11 1 0.000006317 0.000002315 -0.000008501 12 6 0.000077435 0.000017510 -0.000009835 13 1 0.000000344 0.000007087 0.000009741 14 1 -0.000014275 -0.000008554 0.000004229 15 6 0.000039048 0.000010989 0.000073309 16 1 0.000003563 -0.000002969 -0.000002355 17 6 -0.000045697 0.000040174 -0.000081353 18 1 -0.000038509 -0.000008651 -0.000020032 19 8 -0.000209255 0.000034948 0.000116110 20 8 0.000258023 -0.000049705 0.000159441 21 6 -0.000086347 -0.000049861 0.000027817 22 1 -0.000024572 0.000028196 0.000014473 23 1 0.000009742 -0.000018871 -0.000027042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343063 RMS 0.000086516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236959 RMS 0.000033116 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00028 0.00230 0.00368 0.00420 Eigenvalues --- 0.01336 0.01436 0.01495 0.01595 0.02278 Eigenvalues --- 0.02363 0.02510 0.02794 0.03172 0.03480 Eigenvalues --- 0.03554 0.03984 0.04262 0.04618 0.05129 Eigenvalues --- 0.05133 0.05422 0.07106 0.07152 0.07366 Eigenvalues --- 0.07439 0.07828 0.08406 0.09133 0.09365 Eigenvalues --- 0.09502 0.10011 0.10479 0.10861 0.11675 Eigenvalues --- 0.11714 0.12572 0.14477 0.18509 0.18933 Eigenvalues --- 0.23113 0.25301 0.25722 0.25745 0.28472 Eigenvalues --- 0.29151 0.29738 0.30244 0.31292 0.31683 Eigenvalues --- 0.31855 0.32543 0.33695 0.35078 0.35084 Eigenvalues --- 0.35789 0.35866 0.37205 0.38569 0.38887 Eigenvalues --- 0.41336 0.41463 0.43667 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 -0.56424 -0.56073 -0.17354 0.17279 0.15579 D63 R10 D24 D47 D16 1 -0.15518 0.12412 0.11860 -0.11703 -0.11319 RFO step: Lambda0=4.858979802D-09 Lambda=-7.48489472D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00680303 RMS(Int)= 0.00003144 Iteration 2 RMS(Cart)= 0.00003875 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35175 -0.00001 0.00000 -0.01481 -0.01481 4.33694 R2 2.05649 0.00000 0.00000 0.00013 0.00013 2.05662 R3 2.86132 0.00004 0.00000 0.00061 0.00062 2.86194 R4 2.61320 0.00004 0.00000 0.00105 0.00105 2.61425 R5 4.33375 -0.00004 0.00000 0.01305 0.01305 4.34680 R6 2.05653 0.00000 0.00000 -0.00013 -0.00013 2.05639 R7 2.86217 -0.00004 0.00000 -0.00071 -0.00071 2.86146 R8 2.61421 -0.00006 0.00000 -0.00118 -0.00118 2.61302 R9 2.04237 0.00001 0.00000 0.00041 0.00041 2.04278 R10 2.61503 -0.00007 0.00000 0.00005 0.00005 2.61508 R11 2.63003 0.00024 0.00000 0.00327 0.00327 2.63330 R12 2.04279 0.00000 0.00000 -0.00032 -0.00032 2.04248 R13 2.63264 -0.00006 0.00000 -0.00087 -0.00087 2.63177 R14 2.07388 0.00001 0.00000 -0.00019 -0.00019 2.07370 R15 2.07451 0.00000 0.00000 0.00023 0.00023 2.07474 R16 2.94249 0.00003 0.00000 0.00001 0.00002 2.94251 R17 2.07408 -0.00001 0.00000 0.00012 0.00012 2.07420 R18 2.07465 -0.00001 0.00000 -0.00023 -0.00023 2.07442 R19 2.05292 0.00000 0.00000 -0.00013 -0.00013 2.05279 R20 2.66575 0.00001 0.00000 0.00006 0.00005 2.66580 R21 2.05286 0.00000 0.00000 0.00005 0.00005 2.05291 R22 2.68584 -0.00003 0.00000 -0.00116 -0.00116 2.68468 R23 2.68499 0.00006 0.00000 0.00064 0.00064 2.68563 R24 2.06721 0.00002 0.00000 -0.00009 -0.00009 2.06712 R25 2.08749 0.00001 0.00000 0.00013 0.00013 2.08762 A1 1.73674 0.00004 0.00000 0.00251 0.00251 1.73925 A2 1.64231 -0.00001 0.00000 -0.00015 -0.00017 1.64215 A3 1.69783 -0.00002 0.00000 0.00158 0.00158 1.69942 A4 2.02422 0.00001 0.00000 -0.00131 -0.00130 2.02293 A5 2.07689 -0.00001 0.00000 -0.00104 -0.00105 2.07584 A6 2.10634 -0.00001 0.00000 0.00075 0.00074 2.10708 A7 1.73667 -0.00001 0.00000 -0.00179 -0.00179 1.73488 A8 1.64704 0.00000 0.00000 0.00059 0.00058 1.64762 A9 1.70234 -0.00001 0.00000 -0.00306 -0.00306 1.69929 A10 2.02376 0.00000 0.00000 0.00139 0.00140 2.02516 A11 2.07644 -0.00001 0.00000 0.00082 0.00081 2.07726 A12 2.10338 0.00002 0.00000 -0.00040 -0.00041 2.10297 A13 1.54080 0.00003 0.00000 0.00427 0.00428 1.54508 A14 1.86621 0.00002 0.00000 0.00373 0.00372 1.86993 A15 1.78839 0.00000 0.00000 0.00216 0.00217 1.79057 A16 2.21944 -0.00002 0.00000 -0.00256 -0.00260 2.21684 A17 2.03565 0.00004 0.00000 -0.00063 -0.00066 2.03499 A18 1.90250 -0.00004 0.00000 -0.00222 -0.00222 1.90028 A19 1.87074 0.00000 0.00000 -0.00359 -0.00360 1.86714 A20 1.54763 0.00000 0.00000 -0.00281 -0.00280 1.54484 A21 1.78887 -0.00009 0.00000 -0.00586 -0.00585 1.78301 A22 2.21589 0.00001 0.00000 0.00320 0.00317 2.21906 A23 1.90131 0.00002 0.00000 0.00116 0.00114 1.90245 A24 2.03374 0.00002 0.00000 0.00220 0.00217 2.03591 A25 1.92339 0.00000 0.00000 0.00100 0.00100 1.92439 A26 1.88446 0.00000 0.00000 -0.00104 -0.00103 1.88343 A27 1.96920 0.00001 0.00000 0.00033 0.00031 1.96950 A28 1.83848 0.00000 0.00000 0.00011 0.00011 1.83859 A29 1.93703 0.00000 0.00000 0.00001 0.00001 1.93705 A30 1.90581 -0.00001 0.00000 -0.00048 -0.00047 1.90534 A31 1.96905 -0.00002 0.00000 -0.00032 -0.00034 1.96870 A32 1.92297 0.00000 0.00000 -0.00113 -0.00112 1.92185 A33 1.88577 0.00000 0.00000 0.00107 0.00108 1.88685 A34 1.93740 0.00000 0.00000 -0.00013 -0.00012 1.93728 A35 1.90550 0.00001 0.00000 0.00066 0.00067 1.90616 A36 1.83767 0.00000 0.00000 -0.00008 -0.00008 1.83759 A37 2.09631 0.00000 0.00000 -0.00035 -0.00035 2.09596 A38 2.06939 -0.00002 0.00000 -0.00059 -0.00060 2.06879 A39 2.09075 0.00001 0.00000 0.00014 0.00014 2.09089 A40 2.06813 0.00002 0.00000 0.00067 0.00066 2.06879 A41 2.09696 -0.00001 0.00000 0.00008 0.00009 2.09705 A42 2.09108 -0.00001 0.00000 -0.00032 -0.00032 2.09077 A43 1.84943 0.00001 0.00000 -0.00036 -0.00038 1.84905 A44 1.84983 0.00007 0.00000 -0.00155 -0.00158 1.84825 A45 1.87285 -0.00006 0.00000 -0.00090 -0.00093 1.87193 A46 1.91226 0.00003 0.00000 0.00140 0.00141 1.91367 A47 1.91842 0.00001 0.00000 -0.00030 -0.00030 1.91812 A48 1.91352 0.00001 0.00000 -0.00073 -0.00073 1.91279 A49 1.91836 0.00001 0.00000 -0.00028 -0.00028 1.91808 A50 1.92764 0.00000 0.00000 0.00078 0.00078 1.92842 D1 -0.92717 -0.00002 0.00000 0.00497 0.00498 -0.92219 D2 3.11314 -0.00001 0.00000 0.00538 0.00539 3.11853 D3 1.11341 0.00003 0.00000 0.00548 0.00548 1.11889 D4 1.11857 0.00000 0.00000 0.00401 0.00403 1.12260 D5 -1.12431 0.00001 0.00000 0.00442 0.00444 -1.11986 D6 -3.12404 0.00005 0.00000 0.00452 0.00453 -3.11951 D7 -3.04119 -0.00001 0.00000 0.00500 0.00501 -3.03619 D8 0.99912 0.00000 0.00000 0.00542 0.00542 1.00454 D9 -1.00062 0.00004 0.00000 0.00551 0.00551 -0.99510 D10 1.21689 -0.00003 0.00000 0.01060 0.01060 1.22750 D11 -0.95911 -0.00002 0.00000 0.01187 0.01187 -0.94723 D12 -2.95811 -0.00002 0.00000 0.01197 0.01196 -2.94614 D13 3.00861 0.00002 0.00000 0.01311 0.01311 3.02172 D14 0.83261 0.00002 0.00000 0.01438 0.01438 0.84699 D15 -1.16639 0.00002 0.00000 0.01447 0.01447 -1.15192 D16 -0.54528 0.00000 0.00000 0.00870 0.00870 -0.53658 D17 -2.72128 0.00001 0.00000 0.00997 0.00997 -2.71131 D18 1.56291 0.00001 0.00000 0.01006 0.01006 1.57297 D19 1.74412 0.00001 0.00000 -0.00205 -0.00205 1.74207 D20 -1.15067 0.00003 0.00000 0.00154 0.00155 -1.14912 D21 -0.09092 -0.00002 0.00000 -0.00567 -0.00567 -0.09659 D22 -2.98571 0.00000 0.00000 -0.00207 -0.00207 -2.98778 D23 -2.80804 -0.00001 0.00000 -0.00108 -0.00109 -2.80913 D24 0.58037 0.00001 0.00000 0.00251 0.00250 0.58287 D25 -3.10756 0.00002 0.00000 0.00534 0.00533 -3.10223 D26 0.93306 0.00000 0.00000 0.00376 0.00375 0.93681 D27 -1.10720 -0.00001 0.00000 0.00266 0.00266 -1.10454 D28 1.12931 0.00002 0.00000 0.00409 0.00407 1.13337 D29 -1.11327 0.00000 0.00000 0.00250 0.00249 -1.11078 D30 3.12966 0.00000 0.00000 0.00141 0.00140 3.13106 D31 -0.99278 0.00000 0.00000 0.00490 0.00489 -0.98789 D32 3.04783 -0.00002 0.00000 0.00332 0.00332 3.05115 D33 1.00758 -0.00003 0.00000 0.00222 0.00222 1.00980 D34 0.96691 0.00000 0.00000 0.01205 0.01205 0.97895 D35 2.96636 0.00000 0.00000 0.01213 0.01213 2.97850 D36 -1.20904 -0.00001 0.00000 0.01103 0.01103 -1.19801 D37 -0.82709 0.00001 0.00000 0.01350 0.01350 -0.81359 D38 1.17237 0.00001 0.00000 0.01358 0.01359 1.18595 D39 -3.00304 0.00001 0.00000 0.01248 0.01249 -2.99055 D40 2.73674 -0.00002 0.00000 0.00873 0.00873 2.74546 D41 -1.54699 -0.00002 0.00000 0.00881 0.00881 -1.53818 D42 0.56079 -0.00002 0.00000 0.00771 0.00771 0.56850 D43 1.15184 0.00002 0.00000 0.00228 0.00227 1.15411 D44 -1.74177 0.00002 0.00000 0.00036 0.00036 -1.74141 D45 2.98942 0.00000 0.00000 -0.00147 -0.00147 2.98795 D46 0.09581 -0.00001 0.00000 -0.00338 -0.00338 0.09244 D47 -0.58692 0.00003 0.00000 0.00357 0.00357 -0.58334 D48 2.80266 0.00003 0.00000 0.00166 0.00166 2.80432 D49 -0.00368 -0.00001 0.00000 -0.00606 -0.00606 -0.00974 D50 1.77091 0.00000 0.00000 -0.01130 -0.01131 1.75960 D51 -1.92728 0.00009 0.00000 0.00188 0.00188 -1.92540 D52 -1.76702 -0.00005 0.00000 -0.01369 -0.01367 -1.78069 D53 0.00757 -0.00005 0.00000 -0.01893 -0.01893 -0.01136 D54 2.59257 0.00005 0.00000 -0.00575 -0.00573 2.58684 D55 1.91774 -0.00002 0.00000 -0.00279 -0.00278 1.91496 D56 -2.59085 -0.00002 0.00000 -0.00803 -0.00804 -2.59889 D57 -0.00585 0.00008 0.00000 0.00515 0.00515 -0.00070 D58 2.15483 -0.00004 0.00000 0.00737 0.00736 2.16219 D59 -2.48096 0.00000 0.00000 0.01323 0.01323 -2.46773 D60 0.18176 -0.00004 0.00000 0.00301 0.00301 0.18477 D61 -2.15053 -0.00004 0.00000 -0.00462 -0.00462 -2.15514 D62 -0.17259 -0.00008 0.00000 -0.01097 -0.01097 -0.18356 D63 2.47768 0.00001 0.00000 0.00107 0.00107 2.47875 D64 -0.00934 0.00001 0.00000 -0.01260 -0.01260 -0.02194 D65 2.15875 0.00001 0.00000 -0.01443 -0.01443 2.14432 D66 -2.10623 0.00001 0.00000 -0.01420 -0.01420 -2.12044 D67 -2.17782 0.00000 0.00000 -0.01417 -0.01416 -2.19198 D68 -0.00972 0.00000 0.00000 -0.01599 -0.01599 -0.02572 D69 2.00848 0.00001 0.00000 -0.01577 -0.01577 1.99271 D70 2.08621 0.00001 0.00000 -0.01403 -0.01403 2.07218 D71 -2.02888 0.00000 0.00000 -0.01585 -0.01586 -2.04474 D72 -0.01068 0.00001 0.00000 -0.01563 -0.01563 -0.02631 D73 0.00124 -0.00003 0.00000 -0.00858 -0.00858 -0.00734 D74 2.89570 -0.00003 0.00000 -0.00661 -0.00661 2.88909 D75 -2.89435 -0.00001 0.00000 -0.00493 -0.00493 -2.89928 D76 0.00011 -0.00001 0.00000 -0.00296 -0.00296 -0.00285 D77 -0.28682 0.00001 0.00000 -0.00985 -0.00985 -0.29667 D78 -2.36316 0.00002 0.00000 -0.00923 -0.00922 -2.37239 D79 1.79877 -0.00001 0.00000 -0.01090 -0.01090 1.78787 D80 0.28333 0.00005 0.00000 0.01279 0.01279 0.29612 D81 2.35887 0.00005 0.00000 0.01354 0.01353 2.37240 D82 -1.80229 0.00007 0.00000 0.01385 0.01385 -1.78844 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.030764 0.001800 NO RMS Displacement 0.006804 0.001200 NO Predicted change in Energy=-3.766401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181681 0.718957 0.065158 2 6 0 -1.187590 3.450939 0.065273 3 6 0 -3.006440 1.385938 -1.156504 4 1 0 -2.680139 0.728845 -1.950420 5 6 0 -3.006266 2.769736 -1.167374 6 1 0 -2.671362 3.416050 -1.966320 7 1 0 -1.329655 4.528463 0.011118 8 1 0 -1.313477 -0.360211 0.015604 9 6 0 -0.171815 2.865537 -0.893041 10 1 0 -0.325770 3.267768 -1.902342 11 1 0 0.822267 3.218137 -0.588297 12 6 0 -0.180223 1.308504 -0.905998 13 1 0 -0.364437 0.924581 -1.917646 14 1 0 0.817118 0.939554 -0.633586 15 6 0 -1.502207 1.379282 1.237775 16 1 0 -1.962490 0.837851 2.059369 17 6 0 -1.509622 2.789940 1.236331 18 1 0 -1.977977 3.328085 2.055607 19 8 0 -4.072711 0.941311 -0.377291 20 8 0 -4.071554 3.229393 -0.397039 21 6 0 -4.870117 2.087780 -0.116418 22 1 0 -5.166912 2.097498 0.936377 23 1 0 -5.761204 2.082535 -0.769371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731989 0.000000 3 C 2.295008 3.010844 0.000000 4 H 2.511578 3.701421 1.080993 0.000000 5 C 3.008976 2.300226 1.383841 2.210148 0.000000 6 H 3.690578 2.515982 2.211207 2.687267 1.080832 7 H 3.812762 1.088197 3.748388 4.484254 2.700554 8 H 1.088315 3.813553 2.699814 2.630410 3.749872 9 C 2.558472 1.514220 3.208383 3.460519 2.849307 10 H 3.331678 2.155875 3.359100 3.462874 2.823699 11 H 3.269360 2.126235 4.282383 4.507638 3.897956 12 C 1.514473 2.558942 2.838353 2.770632 3.192184 13 H 2.154456 3.315424 2.787896 2.324191 3.308590 14 H 2.128874 3.288513 3.884881 3.742895 4.272326 15 C 1.383401 2.401147 2.827601 3.460516 3.159160 16 H 2.144919 3.377147 3.425211 4.074961 3.903014 17 C 2.401701 1.382752 3.152355 3.971600 2.831634 18 H 3.376910 2.145048 3.891956 4.826730 3.428810 19 O 2.933130 3.849418 1.393485 2.111665 2.259352 20 O 3.855811 2.929174 2.260439 3.256036 1.392673 21 C 3.938426 3.930931 2.246698 3.163269 2.245776 22 H 4.305980 4.292509 3.090972 4.048561 3.089670 23 H 4.850547 4.846349 2.867725 3.566555 2.867112 6 7 8 9 10 6 H 0.000000 7 H 2.635887 0.000000 8 H 4.475715 4.888703 0.000000 9 C 2.775379 2.218878 3.540407 0.000000 10 H 2.351145 2.501693 4.220938 1.097352 0.000000 11 H 3.760792 2.589792 4.210781 1.097904 1.745613 12 C 3.431007 3.539835 2.217708 1.557109 2.202862 13 H 3.395835 4.199970 2.507753 2.203232 2.343556 14 H 4.480927 4.231376 2.578813 2.180531 2.887303 15 C 3.972602 3.384051 2.134281 2.918779 3.848470 16 H 4.832782 4.268071 2.456327 4.004342 4.927323 17 C 3.463903 2.134478 3.384095 2.515884 3.388377 18 H 4.082207 2.457878 4.266930 3.488652 4.289381 19 O 3.257780 4.532425 3.075987 4.380141 4.666664 20 O 2.111403 3.061402 4.545605 3.947958 4.037116 21 C 3.165590 4.302100 4.319696 4.825152 5.023244 22 H 4.048703 4.635756 4.662308 5.374723 5.732758 23 H 3.571844 5.121557 5.134732 5.645321 5.677353 11 12 13 14 15 11 H 0.000000 12 C 2.180050 0.000000 13 H 2.904451 1.097618 0.000000 14 H 2.279039 1.097735 1.745024 0.000000 15 C 3.481251 2.519606 3.384960 3.012411 0.000000 16 H 4.520041 3.491617 4.286951 3.871508 1.086290 17 C 2.991710 2.924300 3.839087 3.512014 1.410678 18 H 3.852750 4.010203 4.916003 4.555150 2.166342 19 O 5.402709 3.945355 4.015504 4.896541 3.067205 20 O 4.897569 4.369360 4.622458 5.403557 3.563294 21 C 5.822680 4.819316 4.989850 5.824991 3.698461 22 H 6.280982 5.374377 5.708323 6.293984 3.746563 23 H 6.683148 5.636057 5.637773 6.678260 4.760488 16 17 18 19 20 16 H 0.000000 17 C 2.166364 0.000000 18 H 2.490285 1.086355 0.000000 19 O 3.225066 3.548328 4.000449 0.000000 20 O 4.025117 3.069936 3.226185 2.288168 0.000000 21 C 3.840659 3.689970 3.823678 1.420670 1.421173 22 H 3.621622 3.734330 3.596710 2.063921 2.063733 23 H 4.897064 4.753862 4.883103 2.075362 2.075772 21 22 23 21 C 0.000000 22 H 1.093873 0.000000 23 H 1.104722 1.806372 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104292 1.366438 0.281377 2 6 0 -1.098664 -1.365528 0.290918 3 6 0 0.754114 0.695310 -0.886089 4 1 0 0.450390 1.349709 -1.691111 5 6 0 0.754108 -0.688517 -0.892271 6 1 0 0.441794 -1.337535 -1.698145 7 1 0 -0.955236 -2.443230 0.244441 8 1 0 -0.971043 2.445432 0.231902 9 6 0 -2.086961 -0.783373 -0.697629 10 1 0 -1.904654 -1.189025 -1.700820 11 1 0 -3.089273 -1.134933 -0.419838 12 6 0 -2.078034 0.773607 -0.715621 13 1 0 -1.865335 1.154097 -1.722969 14 1 0 -3.082621 1.143483 -0.472685 15 6 0 -0.817017 0.710091 1.464795 16 1 0 -0.380024 1.254303 2.297199 17 6 0 -0.809706 -0.700564 1.468342 18 1 0 -0.364687 -1.235930 2.302314 19 8 0 1.798039 1.142571 -0.078639 20 8 0 1.797209 -1.145565 -0.090657 21 6 0 2.587659 -0.003011 0.208495 22 1 0 2.854656 -0.009161 1.269264 23 1 0 3.496799 0.000016 -0.419093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545481 0.9994343 0.9277458 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2643978590 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000713 -0.000207 0.000566 Ang= -0.11 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. 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) = -500.508377494 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071115 0.000025139 0.000161976 2 6 -0.000048442 0.000031502 -0.000143207 3 6 -0.000582830 -0.000004302 -0.000011830 4 1 0.000076737 -0.000018959 0.000055101 5 6 0.000203030 0.000012030 0.000220732 6 1 -0.000085660 -0.000021804 -0.000046070 7 1 0.000062629 0.000016677 0.000035110 8 1 -0.000069507 0.000014260 -0.000035454 9 6 0.000095410 -0.000008305 0.000016796 10 1 -0.000057131 -0.000008130 -0.000008051 11 1 0.000000386 0.000009124 -0.000062093 12 6 -0.000078034 0.000021597 -0.000012714 13 1 0.000054288 -0.000007236 -0.000004505 14 1 0.000007028 0.000017490 0.000058062 15 6 0.000001646 -0.000031149 -0.000173978 16 1 0.000010452 -0.000008341 0.000016472 17 6 -0.000040216 -0.000055410 0.000152915 18 1 0.000010156 -0.000009099 -0.000002142 19 8 0.000364323 -0.000055556 -0.000031186 20 8 -0.000081129 -0.000024880 -0.000022631 21 6 0.000102856 0.000112850 -0.000176313 22 1 0.000027344 -0.000044873 -0.000019219 23 1 -0.000044450 0.000037375 0.000032228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582830 RMS 0.000108568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339480 RMS 0.000041569 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 -0.00004 0.00319 0.00357 0.00455 Eigenvalues --- 0.01337 0.01436 0.01495 0.01596 0.02278 Eigenvalues --- 0.02367 0.02511 0.02795 0.03172 0.03492 Eigenvalues --- 0.03559 0.03984 0.04262 0.04619 0.05129 Eigenvalues --- 0.05133 0.05422 0.07106 0.07151 0.07366 Eigenvalues --- 0.07438 0.07832 0.08406 0.09134 0.09368 Eigenvalues --- 0.09509 0.10027 0.10480 0.10863 0.11675 Eigenvalues --- 0.11713 0.12571 0.14477 0.18506 0.18932 Eigenvalues --- 0.23093 0.25302 0.25722 0.25739 0.28472 Eigenvalues --- 0.29125 0.29737 0.30244 0.31292 0.31683 Eigenvalues --- 0.31849 0.32546 0.33699 0.35078 0.35084 Eigenvalues --- 0.35789 0.35866 0.37224 0.38569 0.38892 Eigenvalues --- 0.41344 0.41457 0.43667 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D59 1 0.56384 0.56085 -0.17348 0.17311 -0.15541 D63 R10 D24 D47 D16 1 0.15508 -0.12412 -0.11869 0.11701 0.11395 RFO step: Lambda0=1.150935570D-08 Lambda=-5.27879056D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.09192755 RMS(Int)= 0.01296971 Iteration 2 RMS(Cart)= 0.01206409 RMS(Int)= 0.00170752 Iteration 3 RMS(Cart)= 0.00016543 RMS(Int)= 0.00170005 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00170005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33694 0.00002 0.00000 -0.14064 -0.14088 4.19605 R2 2.05662 0.00000 0.00000 0.00003 0.00003 2.05665 R3 2.86194 0.00000 0.00000 0.00391 0.00360 2.86554 R4 2.61425 -0.00012 0.00000 0.00846 0.00909 2.62333 R5 4.34680 0.00000 0.00000 0.16533 0.16517 4.51197 R6 2.05639 0.00001 0.00000 -0.00021 -0.00021 2.05619 R7 2.86146 0.00002 0.00000 -0.00406 -0.00442 2.85704 R8 2.61302 0.00013 0.00000 -0.00851 -0.00767 2.60536 R9 2.04278 -0.00001 0.00000 0.00215 0.00215 2.04493 R10 2.61508 0.00002 0.00000 -0.00129 -0.00257 2.61251 R11 2.63330 -0.00034 0.00000 0.01832 0.01749 2.65080 R12 2.04248 0.00000 0.00000 -0.00347 -0.00347 2.03901 R13 2.63177 -0.00006 0.00000 -0.02507 -0.02472 2.60705 R14 2.07370 0.00001 0.00000 0.00188 0.00188 2.07557 R15 2.07474 -0.00001 0.00000 0.00084 0.00084 2.07558 R16 2.94251 -0.00003 0.00000 0.00042 -0.00044 2.94207 R17 2.07420 0.00000 0.00000 -0.00174 -0.00174 2.07245 R18 2.07442 0.00002 0.00000 -0.00090 -0.00090 2.07352 R19 2.05279 0.00001 0.00000 -0.00053 -0.00053 2.05226 R20 2.66580 -0.00001 0.00000 0.00061 0.00215 2.66795 R21 2.05291 -0.00001 0.00000 0.00122 0.00122 2.05413 R22 2.68468 0.00004 0.00000 -0.01008 -0.00999 2.67468 R23 2.68563 -0.00011 0.00000 0.01604 0.01700 2.70263 R24 2.06712 -0.00003 0.00000 0.00229 0.00229 2.06941 R25 2.08762 0.00002 0.00000 -0.00276 -0.00276 2.08486 A1 1.73925 -0.00003 0.00000 -0.01945 -0.01883 1.72041 A2 1.64215 0.00001 0.00000 0.04512 0.04488 1.68703 A3 1.69942 0.00000 0.00000 0.04836 0.04921 1.74863 A4 2.02293 0.00000 0.00000 0.00032 0.00114 2.02407 A5 2.07584 0.00000 0.00000 -0.00134 -0.00135 2.07449 A6 2.10708 0.00000 0.00000 -0.03052 -0.03469 2.07239 A7 1.73488 0.00002 0.00000 0.01269 0.01333 1.74821 A8 1.64762 0.00002 0.00000 -0.05303 -0.05366 1.59396 A9 1.69929 -0.00002 0.00000 -0.03354 -0.03259 1.66670 A10 2.02516 -0.00001 0.00000 -0.00156 -0.00075 2.02441 A11 2.07726 0.00001 0.00000 0.00405 0.00414 2.08139 A12 2.10297 0.00000 0.00000 0.02870 0.02455 2.12752 A13 1.54508 -0.00001 0.00000 0.05743 0.05915 1.60423 A14 1.86993 -0.00003 0.00000 0.04033 0.03743 1.90736 A15 1.79057 -0.00006 0.00000 -0.00079 0.00179 1.79236 A16 2.21684 0.00000 0.00000 -0.02566 -0.02802 2.18882 A17 2.03499 -0.00003 0.00000 -0.02473 -0.02568 2.00931 A18 1.90028 0.00008 0.00000 -0.00538 -0.00805 1.89223 A19 1.86714 0.00002 0.00000 -0.04068 -0.04403 1.82311 A20 1.54484 0.00002 0.00000 -0.07150 -0.06939 1.47545 A21 1.78301 0.00001 0.00000 0.03829 0.04107 1.82408 A22 2.21906 -0.00002 0.00000 0.02445 0.02117 2.24024 A23 1.90245 -0.00001 0.00000 0.01416 0.01319 1.91563 A24 2.03591 -0.00001 0.00000 0.00501 0.00514 2.04105 A25 1.92439 0.00000 0.00000 -0.00654 -0.00411 1.92028 A26 1.88343 0.00002 0.00000 0.01109 0.01349 1.89691 A27 1.96950 -0.00003 0.00000 0.00170 -0.00604 1.96347 A28 1.83859 -0.00001 0.00000 -0.00831 -0.00949 1.82910 A29 1.93705 0.00001 0.00000 0.00323 0.00515 1.94220 A30 1.90534 0.00000 0.00000 -0.00155 0.00115 1.90649 A31 1.96870 0.00004 0.00000 0.00117 -0.00705 1.96165 A32 1.92185 0.00000 0.00000 0.00723 0.01005 1.93189 A33 1.88685 -0.00002 0.00000 -0.01326 -0.01099 1.87586 A34 1.93728 -0.00002 0.00000 -0.00264 -0.00036 1.93692 A35 1.90616 -0.00001 0.00000 -0.00047 0.00206 1.90822 A36 1.83759 0.00001 0.00000 0.00802 0.00679 1.84438 A37 2.09596 -0.00002 0.00000 0.00811 0.00883 2.10480 A38 2.06879 0.00004 0.00000 -0.01154 -0.01309 2.05570 A39 2.09089 -0.00002 0.00000 0.00263 0.00346 2.09435 A40 2.06879 -0.00004 0.00000 0.01169 0.01032 2.07911 A41 2.09705 0.00003 0.00000 -0.00753 -0.00688 2.09017 A42 2.09077 0.00002 0.00000 -0.00192 -0.00122 2.08955 A43 1.84905 -0.00007 0.00000 0.02058 0.01443 1.86348 A44 1.84825 -0.00009 0.00000 0.01035 0.00698 1.85523 A45 1.87193 0.00007 0.00000 0.00843 0.00554 1.87747 A46 1.91367 -0.00008 0.00000 0.01478 0.01545 1.92912 A47 1.91812 0.00004 0.00000 -0.00394 -0.00317 1.91495 A48 1.91279 -0.00002 0.00000 -0.01221 -0.01175 1.90104 A49 1.91808 0.00000 0.00000 -0.00239 -0.00147 1.91661 A50 1.92842 -0.00001 0.00000 -0.00429 -0.00438 1.92404 D1 -0.92219 0.00000 0.00000 -0.09133 -0.09068 -1.01287 D2 3.11853 0.00001 0.00000 -0.09395 -0.09531 3.02322 D3 1.11889 -0.00004 0.00000 -0.10318 -0.10201 1.01688 D4 1.12260 0.00000 0.00000 -0.08399 -0.08276 1.03983 D5 -1.11986 0.00001 0.00000 -0.08660 -0.08740 -1.20726 D6 -3.11951 -0.00004 0.00000 -0.09584 -0.09410 3.06958 D7 -3.03619 0.00001 0.00000 -0.09838 -0.09789 -3.13408 D8 1.00454 0.00002 0.00000 -0.10099 -0.10253 0.90201 D9 -0.99510 -0.00003 0.00000 -0.11023 -0.10922 -1.10433 D10 1.22750 0.00000 0.00000 -0.11331 -0.11477 1.11273 D11 -0.94723 0.00000 0.00000 -0.11622 -0.11674 -1.06397 D12 -2.94614 0.00000 0.00000 -0.12225 -0.12396 -3.07010 D13 3.02172 -0.00003 0.00000 -0.11196 -0.11248 2.90924 D14 0.84699 -0.00003 0.00000 -0.11487 -0.11445 0.73254 D15 -1.15192 -0.00003 0.00000 -0.12090 -0.12167 -1.27359 D16 -0.53658 -0.00001 0.00000 -0.19249 -0.19192 -0.72850 D17 -2.71131 -0.00001 0.00000 -0.19540 -0.19389 -2.90520 D18 1.57297 -0.00001 0.00000 -0.20142 -0.20111 1.37185 D19 1.74207 -0.00001 0.00000 -0.02501 -0.02375 1.71832 D20 -1.14912 -0.00003 0.00000 -0.02178 -0.02064 -1.16976 D21 -0.09659 0.00002 0.00000 -0.03116 -0.03134 -0.12793 D22 -2.98778 0.00001 0.00000 -0.02793 -0.02822 -3.01600 D23 -2.80913 0.00001 0.00000 0.05166 0.05015 -2.75897 D24 0.58287 -0.00001 0.00000 0.05489 0.05327 0.63614 D25 -3.10223 0.00000 0.00000 -0.09358 -0.09187 3.08909 D26 0.93681 0.00000 0.00000 -0.08465 -0.08612 0.85069 D27 -1.10454 0.00000 0.00000 -0.07653 -0.07722 -1.18176 D28 1.13337 0.00000 0.00000 -0.08216 -0.08126 1.05211 D29 -1.11078 0.00000 0.00000 -0.07324 -0.07552 -1.18629 D30 3.13106 0.00000 0.00000 -0.06512 -0.06661 3.06445 D31 -0.98789 0.00000 0.00000 -0.09527 -0.09320 -1.08109 D32 3.05115 0.00001 0.00000 -0.08634 -0.08745 2.96369 D33 1.00980 0.00001 0.00000 -0.07823 -0.07855 0.93125 D34 0.97895 0.00000 0.00000 -0.11899 -0.11856 0.86040 D35 2.97850 0.00000 0.00000 -0.12615 -0.12457 2.85393 D36 -1.19801 0.00000 0.00000 -0.11947 -0.11773 -1.31573 D37 -0.81359 -0.00003 0.00000 -0.10555 -0.10602 -0.91961 D38 1.18595 -0.00003 0.00000 -0.11271 -0.11203 1.07392 D39 -2.99055 -0.00003 0.00000 -0.10603 -0.10519 -3.09574 D40 2.74546 -0.00002 0.00000 -0.18551 -0.18669 2.55877 D41 -1.53818 -0.00001 0.00000 -0.19267 -0.19270 -1.73088 D42 0.56850 -0.00001 0.00000 -0.18599 -0.18586 0.38265 D43 1.15411 0.00000 0.00000 -0.02936 -0.03029 1.12382 D44 -1.74141 0.00000 0.00000 -0.03933 -0.04047 -1.78188 D45 2.98795 0.00001 0.00000 -0.03369 -0.03331 2.95464 D46 0.09244 0.00001 0.00000 -0.04367 -0.04350 0.04894 D47 -0.58334 -0.00001 0.00000 0.04754 0.04898 -0.53437 D48 2.80432 -0.00001 0.00000 0.03756 0.03879 2.84311 D49 -0.00974 0.00001 0.00000 0.11408 0.11362 0.10389 D50 1.75960 0.00005 0.00000 -0.00414 -0.00619 1.75341 D51 -1.92540 -0.00001 0.00000 0.08310 0.08209 -1.84331 D52 -1.78069 0.00004 0.00000 0.01576 0.01727 -1.76342 D53 -0.01136 0.00008 0.00000 -0.10246 -0.10255 -0.11390 D54 2.58684 0.00002 0.00000 -0.01522 -0.01426 2.57257 D55 1.91496 -0.00004 0.00000 0.13002 0.13001 2.04497 D56 -2.59889 0.00000 0.00000 0.01180 0.01020 -2.58869 D57 -0.00070 -0.00006 0.00000 0.09904 0.09848 0.09778 D58 2.16219 0.00003 0.00000 -0.11654 -0.11936 2.04283 D59 -2.46773 -0.00002 0.00000 -0.05751 -0.05785 -2.52557 D60 0.18477 0.00006 0.00000 -0.15951 -0.15923 0.02555 D61 -2.15514 0.00000 0.00000 0.02786 0.02989 -2.12525 D62 -0.18356 0.00003 0.00000 0.00534 0.00487 -0.17869 D63 2.47875 -0.00003 0.00000 0.08872 0.08713 2.56588 D64 -0.02194 0.00001 0.00000 0.23958 0.23917 0.21723 D65 2.14432 0.00002 0.00000 0.24796 0.24684 2.39116 D66 -2.12044 0.00001 0.00000 0.25590 0.25611 -1.86432 D67 -2.19198 0.00002 0.00000 0.24444 0.24517 -1.94681 D68 -0.02572 0.00003 0.00000 0.25282 0.25284 0.22712 D69 1.99271 0.00003 0.00000 0.26076 0.26212 2.25483 D70 2.07218 0.00002 0.00000 0.25360 0.25308 2.32526 D71 -2.04474 0.00003 0.00000 0.26198 0.26075 -1.78399 D72 -0.02631 0.00002 0.00000 0.26992 0.27002 0.24371 D73 -0.00734 0.00001 0.00000 0.01520 0.01508 0.00774 D74 2.88909 0.00001 0.00000 0.02432 0.02444 2.91352 D75 -2.89928 -0.00001 0.00000 0.01761 0.01736 -2.88191 D76 -0.00285 0.00000 0.00000 0.02672 0.02672 0.02387 D77 -0.29667 -0.00006 0.00000 0.16328 0.16282 -0.13385 D78 -2.37239 -0.00004 0.00000 0.16484 0.16504 -2.20734 D79 1.78787 0.00000 0.00000 0.16318 0.16254 1.95041 D80 0.29612 0.00002 0.00000 -0.10453 -0.10439 0.19173 D81 2.37240 -0.00004 0.00000 -0.08871 -0.08925 2.28315 D82 -1.78844 -0.00008 0.00000 -0.10344 -0.10303 -1.89147 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.437372 0.001800 NO RMS Displacement 0.097800 0.001200 NO Predicted change in Energy=-5.812310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270855 0.743890 0.046255 2 6 0 -1.110134 3.468936 0.083246 3 6 0 -2.966397 1.434034 -1.210433 4 1 0 -2.621053 0.856140 -2.057655 5 6 0 -3.041138 2.813525 -1.158705 6 1 0 -2.690667 3.530755 -1.884640 7 1 0 -1.208012 4.551462 0.033328 8 1 0 -1.448880 -0.327999 -0.015567 9 6 0 -0.194064 2.838593 -0.941091 10 1 0 -0.476986 3.165930 -1.950629 11 1 0 0.821367 3.230326 -0.793400 12 6 0 -0.164584 1.285396 -0.838242 13 1 0 -0.203559 0.825243 -1.832969 14 1 0 0.791048 0.968290 -0.402139 15 6 0 -1.560103 1.403812 1.232830 16 1 0 -2.065875 0.887479 2.043389 17 6 0 -1.469031 2.812664 1.241391 18 1 0 -1.887154 3.374710 2.072563 19 8 0 -4.080562 0.904508 -0.542657 20 8 0 -4.106011 3.193562 -0.368201 21 6 0 -4.858263 2.004993 -0.109742 22 1 0 -5.055793 1.936477 0.965197 23 1 0 -5.807559 2.033744 -0.671167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730032 0.000000 3 C 2.220456 3.043048 0.000000 4 H 2.502413 3.700411 1.082132 0.000000 5 C 2.978123 2.387631 1.382482 2.194525 0.000000 6 H 3.675709 2.524774 2.219644 2.681109 1.078995 7 H 3.808112 1.088087 3.789091 4.474852 2.793155 8 H 1.088330 3.813297 2.614445 2.635583 3.702867 9 C 2.553842 1.511881 3.119480 3.326726 2.855488 10 H 3.237908 2.151590 3.121622 3.153349 2.706697 11 H 3.356304 2.134512 4.212806 4.368679 3.902066 12 C 1.516376 2.551677 2.830331 2.775872 3.272986 13 H 2.162688 3.388639 2.896801 2.428110 3.529838 14 H 2.121993 3.178572 3.871517 3.794173 4.320061 15 C 1.388209 2.405983 2.819239 3.500408 3.146457 16 H 2.154350 3.379279 3.420090 4.138571 3.861890 17 C 2.397384 1.378695 3.186560 4.004853 2.869143 18 H 3.377420 2.137761 3.963464 4.892903 3.476737 19 O 2.875252 3.973851 1.402743 2.104216 2.259262 20 O 3.769718 3.042189 2.259206 3.243901 1.379594 21 C 3.805814 4.028504 2.262006 3.181091 2.248553 22 H 4.073386 4.323713 3.058004 4.028985 3.055979 23 H 4.770755 4.969378 2.953414 3.669184 2.915276 6 7 8 9 10 6 H 0.000000 7 H 2.630344 0.000000 8 H 4.463794 4.885647 0.000000 9 C 2.757245 2.216191 3.529655 0.000000 10 H 2.244512 2.527882 4.110546 1.098345 0.000000 11 H 3.689911 2.558761 4.291937 1.098348 1.740416 12 C 3.538033 3.537734 2.220192 1.556878 2.207127 13 H 3.675347 4.286805 2.486713 2.202070 2.359539 14 H 4.570161 4.126135 2.616693 2.181501 2.972432 15 C 3.939630 3.386808 2.137764 2.941188 3.796395 16 H 4.775635 4.266268 2.469285 4.027113 4.864987 17 C 3.432218 2.133299 3.382915 2.527734 3.361242 18 H 4.040970 2.450400 4.273456 3.498012 4.268284 19 O 3.260354 4.677989 2.953413 4.359392 4.481315 20 O 2.101544 3.225449 4.425617 3.969576 3.959125 21 C 3.190092 4.453011 4.132265 4.810487 4.892058 22 H 4.032012 4.744676 4.370305 5.299448 5.565885 23 H 3.664502 5.290657 5.000572 5.677320 5.597667 11 12 13 14 15 11 H 0.000000 12 C 2.181024 0.000000 13 H 2.813468 1.096695 0.000000 14 H 2.295824 1.097258 1.748422 0.000000 15 C 3.621209 2.500167 3.402069 2.896672 0.000000 16 H 4.676802 3.475204 4.300959 3.761535 1.086007 17 C 3.092045 2.891194 3.873365 3.348262 1.411818 18 H 3.945970 3.975584 4.958574 4.368955 2.167153 19 O 5.431502 3.945546 4.086850 4.874054 3.123200 20 O 4.945827 4.404189 4.794123 5.379049 3.499736 21 C 5.850387 4.804077 5.101725 5.751084 3.611341 22 H 6.269587 5.253591 5.710407 6.082149 3.546154 23 H 6.737166 5.694831 5.849365 6.689482 4.697116 16 17 18 19 20 16 H 0.000000 17 C 2.169277 0.000000 18 H 2.493815 1.087000 0.000000 19 O 3.278245 3.693777 4.213350 0.000000 20 O 3.911002 3.112801 3.303554 2.295834 0.000000 21 C 3.698952 3.736949 3.932692 1.415381 1.430168 22 H 3.347014 3.702546 3.651718 2.071149 2.064049 23 H 4.762661 4.804937 4.969489 2.067415 2.081401 21 22 23 21 C 0.000000 22 H 1.095083 0.000000 23 H 1.103262 1.803414 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 -0.986792 1.336239 0.385675 2 6 0 -1.222895 -1.375854 0.181009 3 6 0 0.739921 0.704025 -0.858991 4 1 0 0.445764 1.362275 -1.665953 5 6 0 0.774944 -0.676499 -0.923673 6 1 0 0.435453 -1.318231 -1.721894 7 1 0 -1.152488 -2.452683 0.041674 8 1 0 -0.777299 2.403542 0.423587 9 6 0 -2.078325 -0.632808 -0.819944 10 1 0 -1.762869 -0.881492 -1.842200 11 1 0 -3.109268 -1.004415 -0.746230 12 6 0 -2.069819 0.906159 -0.584624 13 1 0 -1.977225 1.447943 -1.533643 14 1 0 -3.033708 1.214089 -0.160277 15 6 0 -0.764933 0.569115 1.521203 16 1 0 -0.279291 0.998812 2.392366 17 6 0 -0.894530 -0.831895 1.404564 18 1 0 -0.526587 -1.475224 2.199747 19 8 0 1.839476 1.140390 -0.105166 20 8 0 1.795473 -1.154908 -0.128106 21 6 0 2.568405 -0.016264 0.261055 22 1 0 2.723072 -0.045622 1.344763 23 1 0 3.538988 -0.026155 -0.263405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9478683 0.9951976 0.9260846 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.6947234520 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= 225 RedAO= T EigKep= 1.07D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999109 -0.040180 0.002438 0.012642 Ang= -4.84 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. 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) = -500.507702687 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 0.000618427 -0.000604155 0.001775137 2 6 -0.000820182 0.001203846 -0.001890921 3 6 -0.004468956 -0.001488237 -0.001579919 4 1 0.000663232 -0.000251921 0.000473484 5 6 0.003945983 0.001528055 0.000321425 6 1 -0.000308926 -0.000061582 -0.000326361 7 1 0.000432986 0.000161966 0.000532787 8 1 -0.000242943 0.000035430 0.000062024 9 6 0.001329978 -0.000944393 -0.000266677 10 1 0.000113710 -0.000159880 -0.000254500 11 1 0.000007034 -0.000455944 0.000314207 12 6 -0.000959501 0.001283253 -0.000785465 13 1 -0.000240106 0.000406031 -0.000169142 14 1 0.000268105 0.000272045 0.000084934 15 6 -0.000377642 0.000446918 -0.001705643 16 1 -0.000127226 0.000004216 0.000068661 17 6 -0.000595938 -0.001272116 0.002075017 18 1 -0.000086141 -0.000129893 -0.000129521 19 8 0.003996788 -0.000979174 0.000842920 20 8 -0.002543147 -0.001654212 0.000605658 21 6 -0.000496381 0.002578099 -0.000128803 22 1 0.000089213 -0.000487422 0.000000542 23 1 -0.000198363 0.000569070 0.000080156 ------------------------------------------------------------------- Cartesian Forces: Max 0.004468956 RMS 0.001232676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001956069 RMS 0.000452673 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00071 0.00326 0.00354 0.00465 Eigenvalues --- 0.01336 0.01436 0.01495 0.01596 0.02275 Eigenvalues --- 0.02369 0.02510 0.02792 0.03169 0.03497 Eigenvalues --- 0.03559 0.03981 0.04262 0.04608 0.05115 Eigenvalues --- 0.05125 0.05411 0.07092 0.07147 0.07364 Eigenvalues --- 0.07440 0.07833 0.08402 0.09106 0.09418 Eigenvalues --- 0.09504 0.10046 0.10478 0.10867 0.11667 Eigenvalues --- 0.11713 0.12585 0.14447 0.18390 0.18907 Eigenvalues --- 0.23299 0.25273 0.25616 0.25970 0.28412 Eigenvalues --- 0.29509 0.29751 0.30239 0.31287 0.31677 Eigenvalues --- 0.31916 0.32546 0.33695 0.35079 0.35085 Eigenvalues --- 0.35789 0.35866 0.37346 0.38570 0.38912 Eigenvalues --- 0.41324 0.41500 0.43648 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D59 1 -0.56678 -0.55771 0.17466 -0.17088 0.15745 D63 R10 D47 D24 D50 1 -0.15161 0.12433 -0.11856 0.11675 0.11507 RFO step: Lambda0=6.474398458D-07 Lambda=-8.94872518D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04080889 RMS(Int)= 0.00107381 Iteration 2 RMS(Cart)= 0.00127997 RMS(Int)= 0.00044003 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00044003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19605 -0.00039 0.00000 0.10158 0.10152 4.29758 R2 2.05665 0.00000 0.00000 -0.00032 -0.00032 2.05632 R3 2.86554 0.00057 0.00000 -0.00214 -0.00226 2.86328 R4 2.62333 -0.00097 0.00000 -0.00785 -0.00769 2.61565 R5 4.51197 -0.00036 0.00000 -0.11625 -0.11629 4.39568 R6 2.05619 0.00010 0.00000 0.00049 0.00049 2.05668 R7 2.85704 0.00093 0.00000 0.00517 0.00506 2.86210 R8 2.60536 0.00178 0.00000 0.00772 0.00799 2.61334 R9 2.04493 -0.00002 0.00000 -0.00196 -0.00196 2.04298 R10 2.61251 0.00093 0.00000 0.00334 0.00327 2.61578 R11 2.65080 -0.00183 0.00000 -0.01626 -0.01637 2.63443 R12 2.03901 0.00008 0.00000 0.00242 0.00242 2.04143 R13 2.60705 0.00151 0.00000 0.01933 0.01949 2.62655 R14 2.07557 0.00016 0.00000 -0.00036 -0.00036 2.07521 R15 2.07558 -0.00011 0.00000 -0.00108 -0.00108 2.07449 R16 2.94207 -0.00102 0.00000 -0.00156 -0.00185 2.94023 R17 2.07245 -0.00001 0.00000 0.00047 0.00047 2.07293 R18 2.07352 0.00019 0.00000 0.00127 0.00127 2.07479 R19 2.05226 0.00011 0.00000 0.00066 0.00066 2.05292 R20 2.66795 -0.00062 0.00000 -0.00314 -0.00269 2.66526 R21 2.05413 -0.00013 0.00000 -0.00100 -0.00100 2.05313 R22 2.67468 0.00196 0.00000 0.01256 0.01238 2.68706 R23 2.70263 -0.00141 0.00000 -0.01574 -0.01569 2.68693 R24 2.06941 0.00001 0.00000 -0.00100 -0.00100 2.06841 R25 2.08486 0.00014 0.00000 0.00153 0.00153 2.08639 A1 1.72041 -0.00014 0.00000 0.00595 0.00606 1.72648 A2 1.68703 -0.00007 0.00000 -0.02219 -0.02195 1.66508 A3 1.74863 -0.00012 0.00000 -0.03259 -0.03246 1.71617 A4 2.02407 0.00031 0.00000 0.00358 0.00346 2.02753 A5 2.07449 -0.00014 0.00000 0.00218 0.00202 2.07651 A6 2.07239 -0.00001 0.00000 0.01873 0.01757 2.08996 A7 1.74821 0.00037 0.00000 -0.00013 0.00000 1.74821 A8 1.59396 0.00020 0.00000 0.02726 0.02723 1.62119 A9 1.66670 -0.00045 0.00000 0.01919 0.01935 1.68604 A10 2.02441 0.00025 0.00000 -0.00126 -0.00143 2.02298 A11 2.08139 -0.00006 0.00000 -0.00460 -0.00473 2.07667 A12 2.12752 -0.00023 0.00000 -0.00991 -0.01090 2.11662 A13 1.60423 -0.00004 0.00000 -0.04160 -0.04086 1.56337 A14 1.90736 -0.00027 0.00000 -0.02802 -0.02847 1.87889 A15 1.79236 -0.00085 0.00000 -0.01406 -0.01345 1.77891 A16 2.18882 0.00008 0.00000 0.02401 0.02247 2.21129 A17 2.00931 0.00009 0.00000 0.01934 0.01804 2.02735 A18 1.89223 0.00052 0.00000 0.01221 0.01091 1.90313 A19 1.82311 0.00018 0.00000 0.03381 0.03314 1.85625 A20 1.47545 0.00019 0.00000 0.04324 0.04378 1.51922 A21 1.82408 0.00013 0.00000 -0.01430 -0.01362 1.81046 A22 2.24024 0.00010 0.00000 -0.01108 -0.01281 2.22743 A23 1.91563 -0.00068 0.00000 -0.01230 -0.01275 1.90288 A24 2.04105 0.00039 0.00000 -0.00644 -0.00697 2.03408 A25 1.92028 0.00017 0.00000 -0.00097 -0.00056 1.91971 A26 1.89691 0.00030 0.00000 -0.00440 -0.00401 1.89291 A27 1.96347 -0.00030 0.00000 0.00495 0.00367 1.96714 A28 1.82910 0.00007 0.00000 0.00621 0.00601 1.83511 A29 1.94220 -0.00003 0.00000 -0.00432 -0.00401 1.93819 A30 1.90649 -0.00017 0.00000 -0.00146 -0.00100 1.90549 A31 1.96165 0.00064 0.00000 0.00816 0.00681 1.96846 A32 1.93189 0.00006 0.00000 -0.00247 -0.00201 1.92988 A33 1.87586 -0.00017 0.00000 0.00164 0.00202 1.87788 A34 1.93692 -0.00034 0.00000 -0.00083 -0.00049 1.93643 A35 1.90822 -0.00048 0.00000 -0.00542 -0.00498 1.90325 A36 1.84438 0.00026 0.00000 -0.00171 -0.00193 1.84246 A37 2.10480 -0.00024 0.00000 -0.00486 -0.00475 2.10004 A38 2.05570 0.00054 0.00000 0.00979 0.00952 2.06522 A39 2.09435 -0.00025 0.00000 -0.00306 -0.00292 2.09143 A40 2.07911 -0.00029 0.00000 -0.00654 -0.00671 2.07241 A41 2.09017 0.00019 0.00000 0.00304 0.00310 2.09326 A42 2.08955 0.00010 0.00000 0.00130 0.00137 2.09092 A43 1.86348 0.00002 0.00000 -0.00596 -0.00722 1.85626 A44 1.85523 0.00022 0.00000 0.00294 0.00233 1.85756 A45 1.87747 -0.00006 0.00000 -0.00149 -0.00227 1.87519 A46 1.92912 -0.00046 0.00000 -0.01447 -0.01421 1.91491 A47 1.91495 0.00058 0.00000 0.00293 0.00306 1.91801 A48 1.90104 0.00016 0.00000 0.01084 0.01103 1.91207 A49 1.91661 -0.00019 0.00000 0.00041 0.00058 1.91719 A50 1.92404 -0.00002 0.00000 0.00179 0.00175 1.92579 D1 -1.01287 0.00002 0.00000 0.03941 0.03968 -0.97319 D2 3.02322 0.00004 0.00000 0.04166 0.04114 3.06436 D3 1.01688 -0.00002 0.00000 0.04621 0.04640 1.06328 D4 1.03983 0.00030 0.00000 0.03923 0.03944 1.07927 D5 -1.20726 0.00031 0.00000 0.04148 0.04089 -1.16637 D6 3.06958 0.00025 0.00000 0.04603 0.04616 3.11574 D7 -3.13408 0.00024 0.00000 0.04467 0.04491 -3.08917 D8 0.90201 0.00026 0.00000 0.04692 0.04637 0.94838 D9 -1.10433 0.00020 0.00000 0.05147 0.05163 -1.05270 D10 1.11273 0.00023 0.00000 0.03942 0.03905 1.15178 D11 -1.06397 0.00015 0.00000 0.03631 0.03615 -1.02782 D12 -3.07010 -0.00009 0.00000 0.03872 0.03836 -3.03175 D13 2.90924 0.00011 0.00000 0.03532 0.03515 2.94439 D14 0.73254 0.00003 0.00000 0.03221 0.03225 0.76479 D15 -1.27359 -0.00021 0.00000 0.03462 0.03446 -1.23914 D16 -0.72850 0.00040 0.00000 0.08587 0.08600 -0.64250 D17 -2.90520 0.00032 0.00000 0.08277 0.08310 -2.82210 D18 1.37185 0.00008 0.00000 0.08517 0.08531 1.45716 D19 1.71832 -0.00016 0.00000 0.01298 0.01320 1.73152 D20 -1.16976 -0.00034 0.00000 0.00514 0.00533 -1.16443 D21 -0.12793 0.00013 0.00000 0.02547 0.02542 -0.10251 D22 -3.01600 -0.00006 0.00000 0.01763 0.01755 -2.99845 D23 -2.75897 -0.00031 0.00000 -0.02714 -0.02743 -2.78640 D24 0.63614 -0.00049 0.00000 -0.03498 -0.03530 0.60084 D25 3.08909 0.00031 0.00000 0.03839 0.03912 3.12821 D26 0.85069 0.00015 0.00000 0.03617 0.03557 0.88626 D27 -1.18176 -0.00031 0.00000 0.03270 0.03265 -1.14911 D28 1.05211 -0.00003 0.00000 0.03390 0.03461 1.08672 D29 -1.18629 -0.00020 0.00000 0.03169 0.03106 -1.15524 D30 3.06445 -0.00065 0.00000 0.02822 0.02814 3.09259 D31 -1.08109 0.00022 0.00000 0.03871 0.03948 -1.04161 D32 2.96369 0.00005 0.00000 0.03649 0.03593 2.99962 D33 0.93125 -0.00041 0.00000 0.03302 0.03301 0.96426 D34 0.86040 0.00022 0.00000 0.03782 0.03792 0.89831 D35 2.85393 0.00055 0.00000 0.04226 0.04256 2.89649 D36 -1.31573 0.00035 0.00000 0.04058 0.04090 -1.27483 D37 -0.91961 -0.00033 0.00000 0.02441 0.02434 -0.89528 D38 1.07392 0.00000 0.00000 0.02885 0.02898 1.10290 D39 -3.09574 -0.00020 0.00000 0.02717 0.02732 -3.06842 D40 2.55877 -0.00021 0.00000 0.07667 0.07645 2.63522 D41 -1.73088 0.00012 0.00000 0.08112 0.08108 -1.64979 D42 0.38265 -0.00008 0.00000 0.07944 0.07943 0.46208 D43 1.12382 0.00006 0.00000 0.01297 0.01285 1.13667 D44 -1.78188 0.00002 0.00000 0.02328 0.02309 -1.75879 D45 2.95464 0.00021 0.00000 0.02329 0.02333 2.97798 D46 0.04894 0.00017 0.00000 0.03359 0.03358 0.08252 D47 -0.53437 0.00014 0.00000 -0.03005 -0.02977 -0.56414 D48 2.84311 0.00010 0.00000 -0.01975 -0.01952 2.82359 D49 0.10389 0.00002 0.00000 -0.04931 -0.04942 0.05446 D50 1.75341 0.00045 0.00000 0.03153 0.03087 1.78428 D51 -1.84331 0.00006 0.00000 -0.04433 -0.04440 -1.88770 D52 -1.76342 0.00026 0.00000 0.01703 0.01762 -1.74580 D53 -0.11390 0.00069 0.00000 0.09787 0.09792 -0.01598 D54 2.57257 0.00030 0.00000 0.02201 0.02265 2.59522 D55 2.04497 -0.00085 0.00000 -0.07340 -0.07364 1.97133 D56 -2.58869 -0.00042 0.00000 0.00744 0.00666 -2.58203 D57 0.09778 -0.00081 0.00000 -0.06841 -0.06862 0.02917 D58 2.04283 0.00021 0.00000 0.05545 0.05493 2.09777 D59 -2.52557 -0.00024 0.00000 0.00648 0.00636 -2.51921 D60 0.02555 0.00071 0.00000 0.08884 0.08909 0.11463 D61 -2.12525 0.00045 0.00000 -0.00827 -0.00796 -2.13321 D62 -0.17869 0.00043 0.00000 0.01822 0.01789 -0.16080 D63 2.56588 0.00005 0.00000 -0.04907 -0.04950 2.51638 D64 0.21723 -0.00032 0.00000 -0.10042 -0.10048 0.11675 D65 2.39116 -0.00002 0.00000 -0.09819 -0.09838 2.29278 D66 -1.86432 -0.00019 0.00000 -0.10401 -0.10398 -1.96830 D67 -1.94681 -0.00030 0.00000 -0.09956 -0.09942 -2.04623 D68 0.22712 0.00000 0.00000 -0.09732 -0.09733 0.12980 D69 2.25483 -0.00017 0.00000 -0.10314 -0.10292 2.15191 D70 2.32526 -0.00026 0.00000 -0.10376 -0.10384 2.22142 D71 -1.78399 0.00004 0.00000 -0.10153 -0.10174 -1.88573 D72 0.24371 -0.00013 0.00000 -0.10735 -0.10733 0.13638 D73 0.00774 0.00003 0.00000 0.00856 0.00851 0.01625 D74 2.91352 0.00009 0.00000 -0.00150 -0.00148 2.91205 D75 -2.88191 -0.00015 0.00000 0.00105 0.00097 -2.88094 D76 0.02387 -0.00009 0.00000 -0.00901 -0.00902 0.01486 D77 -0.13385 -0.00053 0.00000 -0.07844 -0.07839 -0.21224 D78 -2.20734 -0.00042 0.00000 -0.08244 -0.08233 -2.28968 D79 1.95041 -0.00047 0.00000 -0.07716 -0.07730 1.87311 D80 0.19173 0.00003 0.00000 0.03835 0.03822 0.22994 D81 2.28315 -0.00047 0.00000 0.02625 0.02605 2.30921 D82 -1.89147 -0.00052 0.00000 0.03547 0.03554 -1.85593 Item Value Threshold Converged? Maximum Force 0.001956 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.161808 0.001800 NO RMS Displacement 0.040680 0.001200 NO Predicted change in Energy=-5.731397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224913 0.726126 0.057424 2 6 0 -1.154391 3.457425 0.070071 3 6 0 -2.991213 1.417698 -1.197089 4 1 0 -2.643005 0.800119 -2.013249 5 6 0 -3.016904 2.801152 -1.159184 6 1 0 -2.684706 3.488090 -1.923881 7 1 0 -1.265241 4.539130 0.023990 8 1 0 -1.386612 -0.348344 -0.001371 9 6 0 -0.188083 2.848262 -0.924444 10 1 0 -0.421190 3.200148 -1.938239 11 1 0 0.817930 3.232682 -0.711677 12 6 0 -0.164521 1.293711 -0.864092 13 1 0 -0.254426 0.860835 -1.867997 14 1 0 0.812950 0.964506 -0.487764 15 6 0 -1.540908 1.388532 1.230971 16 1 0 -2.031488 0.860530 2.043817 17 6 0 -1.493881 2.798128 1.237354 18 1 0 -1.936464 3.349426 2.062345 19 8 0 -4.072539 0.922615 -0.469708 20 8 0 -4.089921 3.213194 -0.377710 21 6 0 -4.860300 2.049295 -0.106507 22 1 0 -5.095673 2.006439 0.961582 23 1 0 -5.788767 2.066772 -0.703677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732239 0.000000 3 C 2.274179 3.023259 0.000000 4 H 2.510806 3.690186 1.081096 0.000000 5 C 2.999516 2.326094 1.384212 2.207569 0.000000 6 H 3.699326 2.513692 2.215558 2.689780 1.080278 7 H 3.813364 1.088346 3.770060 4.475352 2.736565 8 H 1.088158 3.813517 2.668968 2.635364 3.730644 9 C 2.557839 1.514560 3.158858 3.377429 2.838935 10 H 3.278632 2.153390 3.214257 3.271425 2.739316 11 H 3.323785 2.133469 4.247277 4.426005 3.884897 12 C 1.515182 2.556200 2.848937 2.776162 3.239682 13 H 2.160379 3.362786 2.872319 2.393761 3.449425 14 H 2.122956 3.224323 3.896175 3.781237 4.300215 15 C 1.384142 2.403623 2.828376 3.476466 3.144344 16 H 2.148112 3.377697 3.425636 4.103339 3.872502 17 C 2.399536 1.382922 3.173973 3.984839 2.839542 18 H 3.377531 2.143002 3.932935 4.858871 3.441831 19 O 2.902662 3.902847 1.394079 2.107389 2.262442 20 O 3.818785 2.979512 2.258838 3.254456 1.389909 21 C 3.872168 3.968346 2.254279 3.180016 2.252005 22 H 4.176061 4.293467 3.071683 4.039853 3.074167 23 H 4.817195 4.900004 2.913943 3.635273 2.903451 6 7 8 9 10 6 H 0.000000 7 H 2.629404 0.000000 8 H 4.483226 4.889046 0.000000 9 C 2.764305 2.217844 3.536499 0.000000 10 H 2.281802 2.521039 4.156356 1.098155 0.000000 11 H 3.715256 2.566634 4.264773 1.097775 1.743827 12 C 3.505678 3.540200 2.221292 1.555900 2.203219 13 H 3.579365 4.258077 2.495647 2.201036 2.346301 14 H 4.545823 4.166378 2.607340 2.177451 2.936848 15 C 3.958473 3.385124 2.135231 2.933728 3.818327 16 H 4.803477 4.266021 2.461714 4.019925 4.891181 17 C 3.447827 2.134388 3.383228 2.526062 3.375896 18 H 4.058212 2.453737 4.270218 3.496986 4.280539 19 O 3.259196 4.604763 3.008136 4.359346 4.547097 20 O 2.107330 3.146154 4.487099 3.956821 3.986854 21 C 3.179023 4.375015 4.222113 4.810092 4.938158 22 H 4.041528 4.686770 4.497713 5.324491 5.628916 23 H 3.625498 5.206183 5.070009 5.659251 5.623128 11 12 13 14 15 11 H 0.000000 12 C 2.179002 0.000000 13 H 2.848277 1.096946 0.000000 14 H 2.279208 1.097930 1.747880 0.000000 15 C 3.569158 2.508530 3.396632 2.945250 0.000000 16 H 4.619420 3.482692 4.296539 3.809271 1.086358 17 C 3.054836 2.906293 3.864267 3.414626 1.410395 18 H 3.910948 3.991212 4.946709 4.444117 2.166276 19 O 5.414023 3.945358 4.066573 4.885702 3.085214 20 O 4.919239 4.396560 4.739786 5.395077 3.523452 21 C 5.831717 4.816137 5.072412 5.788600 3.639205 22 H 6.266911 5.306348 5.723339 6.172362 3.618112 23 H 6.708789 5.679392 5.782634 6.696587 4.716691 16 17 18 19 20 16 H 0.000000 17 C 2.166494 0.000000 18 H 2.490779 1.086471 0.000000 19 O 3.238449 3.616779 4.106522 0.000000 20 O 3.954234 3.085472 3.257269 2.292492 0.000000 21 C 3.746896 3.701282 3.865627 1.421932 1.421863 22 H 3.445805 3.698071 3.604982 2.066415 2.064340 23 H 4.808419 4.769542 4.912872 2.075880 2.075238 21 22 23 21 C 0.000000 22 H 1.094555 0.000000 23 H 1.104069 1.804746 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051358 1.356440 0.330934 2 6 0 -1.150068 -1.372608 0.243276 3 6 0 0.747959 0.689881 -0.889740 4 1 0 0.432985 1.339982 -1.694060 5 6 0 0.758305 -0.694248 -0.900689 6 1 0 0.444360 -1.349768 -1.699897 7 1 0 -1.048790 -2.453180 0.162023 8 1 0 -0.876887 2.430416 0.315998 9 6 0 -2.077021 -0.717566 -0.759505 10 1 0 -1.814420 -1.035830 -1.777195 11 1 0 -3.093327 -1.097864 -0.593354 12 6 0 -2.086715 0.834025 -0.644205 13 1 0 -1.959565 1.301251 -1.628493 14 1 0 -3.072588 1.160722 -0.288152 15 6 0 -0.780744 0.649211 1.489572 16 1 0 -0.311706 1.142397 2.336298 17 6 0 -0.842307 -0.759098 1.443844 18 1 0 -0.432628 -1.344348 2.262419 19 8 0 1.809860 1.146505 -0.110433 20 8 0 1.800891 -1.145946 -0.100172 21 6 0 2.573784 -0.001236 0.237422 22 1 0 2.774462 0.000968 1.313421 23 1 0 3.521091 -0.008018 -0.329616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9497604 0.9990135 0.9282876 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0645164599 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 0.023514 -0.002212 -0.007857 Ang= 2.85 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. 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) = -500.508243662 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 0.000252956 0.000001468 0.000221810 2 6 -0.000138761 -0.000271942 0.000175741 3 6 -0.000382556 0.000673247 -0.000174558 4 1 -0.000023977 0.000036300 -0.000012524 5 6 -0.000543513 -0.000704597 0.000199362 6 1 -0.000073389 -0.000209612 -0.000137954 7 1 -0.000035066 -0.000027759 0.000001665 8 1 0.000072194 0.000001779 -0.000035062 9 6 -0.000208877 0.000258115 -0.000024294 10 1 0.000181131 0.000107086 0.000016887 11 1 -0.000033196 0.000005955 0.000158557 12 6 0.000084526 -0.000097290 0.000269695 13 1 -0.000185295 0.000027522 0.000027379 14 1 0.000012403 -0.000167102 -0.000237141 15 6 -0.000120063 -0.000271880 -0.000103628 16 1 0.000008744 -0.000011432 -0.000012185 17 6 0.000227278 0.000425917 -0.000267461 18 1 -0.000053078 0.000004066 -0.000020907 19 8 0.000065339 0.000483712 0.000350588 20 8 0.000834191 0.000337217 0.000152787 21 6 0.000150406 -0.000554859 -0.000521526 22 1 -0.000051385 0.000030034 -0.000017764 23 1 -0.000040012 -0.000075945 -0.000009467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834191 RMS 0.000252069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653067 RMS 0.000116476 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 0.00051 0.00326 0.00356 0.00485 Eigenvalues --- 0.01337 0.01436 0.01495 0.01596 0.02279 Eigenvalues --- 0.02374 0.02510 0.02795 0.03172 0.03501 Eigenvalues --- 0.03570 0.03983 0.04262 0.04618 0.05127 Eigenvalues --- 0.05132 0.05427 0.07103 0.07151 0.07366 Eigenvalues --- 0.07443 0.07833 0.08406 0.09129 0.09415 Eigenvalues --- 0.09510 0.10040 0.10480 0.10868 0.11675 Eigenvalues --- 0.11714 0.12596 0.14471 0.18483 0.18939 Eigenvalues --- 0.23225 0.25296 0.25691 0.25884 0.28459 Eigenvalues --- 0.29378 0.29743 0.30244 0.31292 0.31682 Eigenvalues --- 0.31913 0.32546 0.33700 0.35079 0.35085 Eigenvalues --- 0.35789 0.35867 0.37313 0.38570 0.38909 Eigenvalues --- 0.41349 0.41499 0.43666 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 0.56864 0.55539 0.17360 -0.17350 -0.15633 D63 R10 D24 D47 D16 1 0.15192 -0.12419 -0.11875 0.11687 0.11632 RFO step: Lambda0=1.990356371D-06 Lambda=-2.84144475D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04919766 RMS(Int)= 0.00147124 Iteration 2 RMS(Cart)= 0.00194250 RMS(Int)= 0.00039126 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00039126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29758 0.00018 0.00000 0.02835 0.02830 4.32587 R2 2.05632 -0.00001 0.00000 0.00019 0.00019 2.05651 R3 2.86328 -0.00015 0.00000 -0.00163 -0.00158 2.86170 R4 2.61565 -0.00012 0.00000 -0.00132 -0.00128 2.61437 R5 4.39568 0.00003 0.00000 -0.04617 -0.04621 4.34947 R6 2.05668 -0.00002 0.00000 -0.00028 -0.00028 2.05639 R7 2.86210 -0.00020 0.00000 -0.00160 -0.00162 2.86048 R8 2.61334 -0.00036 0.00000 -0.00091 -0.00082 2.61252 R9 2.04298 -0.00002 0.00000 0.00002 0.00002 2.04300 R10 2.61578 -0.00065 0.00000 -0.00210 -0.00242 2.61336 R11 2.63443 -0.00024 0.00000 -0.00078 -0.00092 2.63351 R12 2.04143 -0.00006 0.00000 0.00113 0.00113 2.04256 R13 2.62655 -0.00051 0.00000 0.00225 0.00229 2.62884 R14 2.07521 -0.00002 0.00000 -0.00137 -0.00137 2.07385 R15 2.07449 0.00000 0.00000 0.00026 0.00026 2.07475 R16 2.94023 0.00016 0.00000 0.00302 0.00306 2.94328 R17 2.07293 -0.00002 0.00000 0.00096 0.00096 2.07389 R18 2.07479 -0.00002 0.00000 -0.00043 -0.00043 2.07435 R19 2.05292 -0.00001 0.00000 -0.00017 -0.00017 2.05275 R20 2.66526 0.00023 0.00000 0.00103 0.00116 2.66642 R21 2.05313 0.00001 0.00000 -0.00023 -0.00023 2.05290 R22 2.68706 -0.00055 0.00000 -0.00717 -0.00711 2.67995 R23 2.68693 0.00021 0.00000 0.00191 0.00209 2.68902 R24 2.06841 -0.00001 0.00000 -0.00155 -0.00155 2.06686 R25 2.08639 0.00004 0.00000 0.00151 0.00151 2.08790 A1 1.72648 0.00003 0.00000 0.00948 0.00960 1.73608 A2 1.66508 0.00004 0.00000 -0.01603 -0.01629 1.64878 A3 1.71617 -0.00011 0.00000 -0.01470 -0.01443 1.70173 A4 2.02753 -0.00005 0.00000 -0.00483 -0.00447 2.02307 A5 2.07651 0.00002 0.00000 0.00018 0.00022 2.07673 A6 2.08996 0.00005 0.00000 0.01426 0.01360 2.10356 A7 1.74821 0.00002 0.00000 -0.01055 -0.01041 1.73780 A8 1.62119 0.00004 0.00000 0.02347 0.02319 1.64438 A9 1.68604 -0.00004 0.00000 0.00989 0.01012 1.69617 A10 2.02298 -0.00007 0.00000 0.00042 0.00084 2.02382 A11 2.07667 0.00000 0.00000 0.00025 0.00025 2.07692 A12 2.11662 0.00007 0.00000 -0.00975 -0.01048 2.10614 A13 1.56337 0.00003 0.00000 -0.01125 -0.01107 1.55230 A14 1.87889 0.00005 0.00000 -0.00648 -0.00712 1.87177 A15 1.77891 -0.00014 0.00000 0.00692 0.00761 1.78653 A16 2.21129 -0.00004 0.00000 0.00302 0.00303 2.21432 A17 2.02735 0.00001 0.00000 0.00746 0.00769 2.03504 A18 1.90313 0.00005 0.00000 -0.00314 -0.00354 1.89959 A19 1.85625 0.00006 0.00000 0.01040 0.00980 1.86605 A20 1.51922 0.00010 0.00000 0.02672 0.02717 1.54639 A21 1.81046 -0.00027 0.00000 -0.02721 -0.02668 1.78379 A22 2.22743 -0.00015 0.00000 -0.01258 -0.01289 2.21453 A23 1.90288 0.00020 0.00000 0.00101 0.00077 1.90365 A24 2.03408 -0.00003 0.00000 0.00419 0.00456 2.03864 A25 1.91971 -0.00002 0.00000 0.00268 0.00325 1.92297 A26 1.89291 -0.00004 0.00000 -0.00824 -0.00772 1.88519 A27 1.96714 0.00001 0.00000 0.00357 0.00179 1.96893 A28 1.83511 -0.00002 0.00000 0.00253 0.00226 1.83737 A29 1.93819 0.00002 0.00000 -0.00053 -0.00006 1.93813 A30 1.90549 0.00004 0.00000 -0.00034 0.00024 1.90573 A31 1.96846 -0.00007 0.00000 0.00207 0.00035 1.96881 A32 1.92988 -0.00002 0.00000 -0.00838 -0.00782 1.92206 A33 1.87788 0.00001 0.00000 0.00721 0.00769 1.88557 A34 1.93643 0.00001 0.00000 -0.00041 0.00005 1.93647 A35 1.90325 0.00011 0.00000 0.00399 0.00451 1.90775 A36 1.84246 -0.00004 0.00000 -0.00443 -0.00467 1.83779 A37 2.10004 0.00001 0.00000 -0.00313 -0.00296 2.09708 A38 2.06522 -0.00005 0.00000 0.00268 0.00233 2.06755 A39 2.09143 0.00004 0.00000 -0.00034 -0.00016 2.09127 A40 2.07241 -0.00001 0.00000 -0.00279 -0.00308 2.06932 A41 2.09326 -0.00001 0.00000 0.00291 0.00305 2.09632 A42 2.09092 0.00001 0.00000 -0.00060 -0.00045 2.09047 A43 1.85626 -0.00006 0.00000 -0.00643 -0.00830 1.84796 A44 1.85756 -0.00024 0.00000 -0.01190 -0.01327 1.84430 A45 1.87519 0.00001 0.00000 -0.00225 -0.00339 1.87180 A46 1.91491 -0.00002 0.00000 0.00002 0.00029 1.91520 A47 1.91801 -0.00001 0.00000 0.00049 0.00078 1.91879 A48 1.91207 -0.00006 0.00000 -0.00209 -0.00189 1.91018 A49 1.91719 0.00012 0.00000 0.00136 0.00172 1.91891 A50 1.92579 -0.00003 0.00000 0.00234 0.00232 1.92811 D1 -0.97319 0.00003 0.00000 0.04083 0.04085 -0.93234 D2 3.06436 0.00005 0.00000 0.04368 0.04360 3.10795 D3 1.06328 0.00004 0.00000 0.04654 0.04687 1.11015 D4 1.07927 -0.00001 0.00000 0.03401 0.03429 1.11356 D5 -1.16637 0.00001 0.00000 0.03686 0.03704 -1.12933 D6 3.11574 0.00000 0.00000 0.03972 0.04032 -3.12713 D7 -3.08917 0.00003 0.00000 0.04211 0.04206 -3.04710 D8 0.94838 0.00005 0.00000 0.04496 0.04481 0.99319 D9 -1.05270 0.00004 0.00000 0.04783 0.04809 -1.00461 D10 1.15178 -0.00007 0.00000 0.05803 0.05775 1.20952 D11 -1.02782 -0.00001 0.00000 0.06350 0.06344 -0.96438 D12 -3.03175 0.00004 0.00000 0.06911 0.06882 -2.96293 D13 2.94439 -0.00002 0.00000 0.05935 0.05923 3.00362 D14 0.76479 0.00003 0.00000 0.06482 0.06493 0.82971 D15 -1.23914 0.00009 0.00000 0.07043 0.07030 -1.16883 D16 -0.64250 0.00003 0.00000 0.08179 0.08180 -0.56070 D17 -2.82210 0.00008 0.00000 0.08726 0.08749 -2.73461 D18 1.45716 0.00013 0.00000 0.09287 0.09287 1.55003 D19 1.73152 0.00000 0.00000 0.00797 0.00826 1.73977 D20 -1.16443 0.00002 0.00000 0.01158 0.01184 -1.15259 D21 -0.10251 0.00002 0.00000 0.00572 0.00568 -0.09682 D22 -2.99845 0.00004 0.00000 0.00933 0.00927 -2.98918 D23 -2.78640 -0.00001 0.00000 -0.01621 -0.01653 -2.80293 D24 0.60084 0.00001 0.00000 -0.01261 -0.01294 0.58790 D25 3.12821 -0.00004 0.00000 0.04086 0.04098 -3.11400 D26 0.88626 0.00007 0.00000 0.04348 0.04327 0.92952 D27 -1.14911 0.00010 0.00000 0.03431 0.03406 -1.11504 D28 1.08672 0.00002 0.00000 0.03667 0.03650 1.12321 D29 -1.15524 0.00013 0.00000 0.03929 0.03879 -1.11645 D30 3.09259 0.00016 0.00000 0.03012 0.02958 3.12217 D31 -1.04161 -0.00005 0.00000 0.04132 0.04147 -1.00013 D32 2.99962 0.00006 0.00000 0.04394 0.04376 3.04339 D33 0.96426 0.00009 0.00000 0.03477 0.03456 0.99882 D34 0.89831 0.00009 0.00000 0.06475 0.06479 0.96311 D35 2.89649 0.00004 0.00000 0.06464 0.06494 2.96142 D36 -1.27483 0.00007 0.00000 0.06081 0.06107 -1.21375 D37 -0.89528 0.00006 0.00000 0.06458 0.06448 -0.83080 D38 1.10290 0.00001 0.00000 0.06446 0.06462 1.16752 D39 -3.06842 0.00004 0.00000 0.06064 0.06076 -3.00766 D40 2.63522 0.00008 0.00000 0.08958 0.08934 2.72456 D41 -1.64979 0.00003 0.00000 0.08947 0.08949 -1.56031 D42 0.46208 0.00006 0.00000 0.08565 0.08562 0.54770 D43 1.13667 0.00001 0.00000 0.01419 0.01395 1.15061 D44 -1.75879 0.00004 0.00000 0.01646 0.01619 -1.74260 D45 2.97798 0.00000 0.00000 0.00786 0.00792 2.98590 D46 0.08252 0.00003 0.00000 0.01013 0.01017 0.09268 D47 -0.56414 -0.00003 0.00000 -0.01795 -0.01766 -0.58180 D48 2.82359 0.00000 0.00000 -0.01568 -0.01541 2.80818 D49 0.05446 -0.00003 0.00000 -0.05033 -0.05040 0.00406 D50 1.78428 0.00009 0.00000 -0.01145 -0.01181 1.77247 D51 -1.88770 0.00015 0.00000 -0.02455 -0.02480 -1.91251 D52 -1.74580 -0.00009 0.00000 -0.03128 -0.03109 -1.77689 D53 -0.01598 0.00003 0.00000 0.00760 0.00751 -0.00847 D54 2.59522 0.00009 0.00000 -0.00550 -0.00549 2.58973 D55 1.97133 -0.00015 0.00000 -0.04692 -0.04666 1.92467 D56 -2.58203 -0.00002 0.00000 -0.00804 -0.00807 -2.59010 D57 0.02917 0.00004 0.00000 -0.02114 -0.02106 0.00810 D58 2.09777 0.00009 0.00000 0.06611 0.06545 2.16322 D59 -2.51921 0.00006 0.00000 0.05872 0.05872 -2.46050 D60 0.11463 0.00008 0.00000 0.07135 0.07126 0.18589 D61 -2.13321 -0.00012 0.00000 -0.03640 -0.03579 -2.16900 D62 -0.16080 -0.00009 0.00000 -0.03720 -0.03702 -0.19782 D63 2.51638 -0.00009 0.00000 -0.05429 -0.05438 2.46200 D64 0.11675 -0.00004 0.00000 -0.10906 -0.10905 0.00770 D65 2.29278 -0.00011 0.00000 -0.11889 -0.11908 2.17370 D66 -1.96830 -0.00009 0.00000 -0.12213 -0.12205 -2.09034 D67 -2.04623 -0.00003 0.00000 -0.11483 -0.11463 -2.16086 D68 0.12980 -0.00010 0.00000 -0.12467 -0.12466 0.00514 D69 2.15191 -0.00008 0.00000 -0.12791 -0.12763 2.02428 D70 2.22142 -0.00005 0.00000 -0.11740 -0.11748 2.10394 D71 -1.88573 -0.00012 0.00000 -0.12723 -0.12751 -2.01325 D72 0.13638 -0.00010 0.00000 -0.13047 -0.13048 0.00590 D73 0.01625 0.00000 0.00000 -0.01775 -0.01776 -0.00151 D74 2.91205 -0.00003 0.00000 -0.01951 -0.01949 2.89256 D75 -2.88094 0.00002 0.00000 -0.01375 -0.01378 -2.89472 D76 0.01486 -0.00001 0.00000 -0.01551 -0.01551 -0.00066 D77 -0.21224 -0.00013 0.00000 -0.09433 -0.09450 -0.30674 D78 -2.28968 -0.00005 0.00000 -0.09052 -0.09043 -2.38011 D79 1.87311 0.00001 0.00000 -0.09375 -0.09400 1.77911 D80 0.22994 0.00014 0.00000 0.08122 0.08123 0.31117 D81 2.30921 0.00009 0.00000 0.07877 0.07857 2.38778 D82 -1.85593 0.00008 0.00000 0.08119 0.08133 -1.77460 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.224130 0.001800 NO RMS Displacement 0.049193 0.001200 NO Predicted change in Energy=-1.892909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189056 0.720307 0.063617 2 6 0 -1.180512 3.451631 0.065743 3 6 0 -3.004036 1.392912 -1.158542 4 1 0 -2.678447 0.745567 -1.960869 5 6 0 -3.008862 2.775834 -1.158179 6 1 0 -2.681136 3.425921 -1.957103 7 1 0 -1.316339 4.530046 0.013360 8 1 0 -1.327383 -0.357844 0.011064 9 6 0 -0.175587 2.862703 -0.900994 10 1 0 -0.347537 3.254945 -1.911409 11 1 0 0.821361 3.223899 -0.616309 12 6 0 -0.175952 1.305187 -0.898039 13 1 0 -0.343008 0.910881 -1.908495 14 1 0 0.818230 0.942590 -0.606368 15 6 0 -1.506724 1.380613 1.237096 16 1 0 -1.971639 0.841762 2.057748 17 6 0 -1.502948 2.791615 1.236934 18 1 0 -1.965758 3.332429 2.057594 19 8 0 -4.069998 0.938990 -0.384088 20 8 0 -4.068311 3.226478 -0.377343 21 6 0 -4.869657 2.079568 -0.117949 22 1 0 -5.175714 2.079140 0.932089 23 1 0 -5.755253 2.081295 -0.778591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731338 0.000000 3 C 2.289154 3.010388 0.000000 4 H 2.513458 3.697803 1.081107 0.000000 5 C 3.004942 2.301640 1.382931 2.208047 0.000000 6 H 3.691878 2.518817 2.207961 2.680358 1.080877 7 H 3.812196 1.088196 3.750105 4.480535 2.704514 8 H 1.088258 3.812698 2.691523 2.632758 3.743587 9 C 2.558800 1.513702 3.197928 3.445274 2.846250 10 H 3.321637 2.154452 3.330310 3.425284 2.807054 11 H 3.282080 2.127100 4.275534 4.494288 3.894225 12 C 1.514348 2.558367 2.841412 2.775836 3.202476 13 H 2.154377 3.324822 2.806395 2.341868 3.338832 14 H 2.127790 3.277498 3.888111 3.755029 4.279242 15 C 1.383463 2.401582 2.825097 3.464563 3.152840 16 H 2.145634 3.377186 3.422591 4.081435 3.893412 17 C 2.401149 1.382488 3.154036 3.974174 2.829239 18 H 3.376742 2.144362 3.896573 4.831959 3.426232 19 O 2.923711 3.855495 1.393592 2.111887 2.258147 20 O 3.842583 2.930256 2.259406 3.254872 1.391121 21 C 3.927770 3.940316 2.243851 3.158688 2.242638 22 H 4.300478 4.312299 3.091574 4.047711 3.090284 23 H 4.838570 4.849636 2.861368 3.556499 2.858170 6 7 8 9 10 6 H 0.000000 7 H 2.639031 0.000000 8 H 4.474730 4.887903 0.000000 9 C 2.776753 2.217519 3.539832 0.000000 10 H 2.340301 2.503835 4.208117 1.097433 0.000000 11 H 3.755799 2.583072 4.223693 1.097912 1.744869 12 C 3.448924 3.539894 2.217642 1.557519 2.204068 13 H 3.434332 4.211799 2.502671 2.202884 2.344071 14 H 4.498553 4.220224 2.583797 2.182043 2.899850 15 C 3.970571 3.384184 2.134842 2.922319 3.843165 16 H 4.827037 4.267597 2.458258 4.008012 4.920911 17 C 3.462996 2.134033 3.384180 2.517474 3.385514 18 H 4.079007 2.456608 4.267777 3.489785 4.286913 19 O 3.253942 4.542718 3.059389 4.374278 4.642529 20 O 2.111793 3.070063 4.528898 3.944597 4.024714 21 C 3.159869 4.318351 4.301782 4.822941 5.004755 22 H 4.047736 4.663237 4.647239 5.382884 5.725320 23 H 3.556276 5.131036 5.116541 5.635447 5.648374 11 12 13 14 15 11 H 0.000000 12 C 2.180702 0.000000 13 H 2.894055 1.097454 0.000000 14 H 2.281333 1.097700 1.744996 0.000000 15 C 3.500399 2.517031 3.386683 2.999273 0.000000 16 H 4.541587 3.489403 4.288158 3.858893 1.086267 17 C 3.003962 2.920359 3.844001 3.493497 1.411007 18 H 3.863880 4.006106 4.922100 4.534161 2.166452 19 O 5.403714 3.944850 4.026792 4.893280 3.064904 20 O 4.895508 4.371835 4.645890 5.398785 3.546175 21 C 5.826280 4.820692 5.006239 5.820939 3.692424 22 H 6.298644 5.380148 5.726150 6.291738 3.747326 23 H 6.677105 5.634289 5.651455 6.673604 4.754361 16 17 18 19 20 16 H 0.000000 17 C 2.166872 0.000000 18 H 2.490674 1.086350 0.000000 19 O 3.221043 3.556638 4.014746 0.000000 20 O 4.001571 3.062039 3.218831 2.287499 0.000000 21 C 3.829403 3.698303 3.838656 1.418169 1.422970 22 H 3.614458 3.753633 3.625095 2.062734 2.063332 23 H 4.888455 4.759096 4.895872 2.073784 2.078032 21 22 23 21 C 0.000000 22 H 1.093733 0.000000 23 H 1.104867 1.806183 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093238 1.364498 0.291687 2 6 0 -1.107468 -1.366773 0.278806 3 6 0 0.753034 0.694433 -0.884120 4 1 0 0.450801 1.346779 -1.691518 5 6 0 0.754996 -0.688478 -0.891105 6 1 0 0.447859 -1.333556 -1.702177 7 1 0 -0.972487 -2.445190 0.224316 8 1 0 -0.951305 2.442606 0.248759 9 6 0 -2.084417 -0.770463 -0.711789 10 1 0 -1.885761 -1.157673 -1.719243 11 1 0 -3.089506 -1.130974 -0.456368 12 6 0 -2.080921 0.787010 -0.700402 13 1 0 -1.885534 1.186347 -1.703776 14 1 0 -3.081943 1.150237 -0.434007 15 6 0 -0.809080 0.697222 1.469807 16 1 0 -0.365627 1.230647 2.305740 17 6 0 -0.815760 -0.713747 1.461910 18 1 0 -0.376638 -1.259965 2.291955 19 8 0 1.798393 1.141850 -0.078427 20 8 0 1.791806 -1.145632 -0.084103 21 6 0 2.588137 -0.001899 0.203257 22 1 0 2.865420 -0.007766 1.261241 23 1 0 3.491430 -0.002048 -0.432978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9564932 1.0004588 0.9283898 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5051188025 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.012973 -0.000324 -0.003828 Ang= 1.55 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. 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) = -500.508368810 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 -0.000010203 -0.000052230 -0.000024309 2 6 -0.000161762 0.000251924 -0.000436011 3 6 -0.000153615 -0.001076271 -0.000151054 4 1 0.000080293 -0.000087792 0.000057994 5 6 0.001265813 0.001175472 -0.000414297 6 1 0.000083183 0.000284646 0.000100825 7 1 -0.000003667 0.000043384 0.000038515 8 1 -0.000034653 -0.000017396 0.000063610 9 6 0.000384787 -0.000248677 0.000004230 10 1 -0.000043895 -0.000084956 -0.000065009 11 1 0.000008593 -0.000055628 -0.000002434 12 6 -0.000250546 0.000171943 -0.000375743 13 1 0.000026375 0.000017670 -0.000056943 14 1 0.000054587 0.000141503 0.000114844 15 6 -0.000013827 0.000445091 0.000029422 16 1 -0.000024571 0.000021742 0.000010361 17 6 -0.000165143 -0.000642531 0.000478001 18 1 0.000044859 -0.000012982 0.000017036 19 8 0.000589994 -0.000986524 0.000114053 20 8 -0.001285909 -0.000797189 0.000069493 21 6 -0.000443220 0.001420409 0.000455778 22 1 -0.000004607 -0.000117890 0.000019863 23 1 0.000057133 0.000206280 -0.000048222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420409 RMS 0.000421392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001219865 RMS 0.000188183 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03836 0.00072 0.00138 0.00334 0.00505 Eigenvalues --- 0.01337 0.01437 0.01495 0.01596 0.02276 Eigenvalues --- 0.02383 0.02511 0.02795 0.03174 0.03505 Eigenvalues --- 0.03576 0.03984 0.04261 0.04623 0.05120 Eigenvalues --- 0.05130 0.05407 0.07099 0.07106 0.07366 Eigenvalues --- 0.07419 0.07826 0.08406 0.09125 0.09409 Eigenvalues --- 0.09516 0.09985 0.10478 0.10868 0.11675 Eigenvalues --- 0.11712 0.12573 0.14479 0.18505 0.18911 Eigenvalues --- 0.23062 0.25301 0.25699 0.25724 0.28475 Eigenvalues --- 0.29108 0.29736 0.30245 0.31293 0.31683 Eigenvalues --- 0.31825 0.32545 0.33698 0.35078 0.35084 Eigenvalues --- 0.35789 0.35866 0.37208 0.38569 0.38890 Eigenvalues --- 0.41358 0.41444 0.43664 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D59 1 -0.56524 -0.56005 -0.17419 0.17174 0.14819 D63 R10 D47 D24 D42 1 -0.14616 0.12342 -0.11863 0.11775 0.11435 RFO step: Lambda0=3.442036944D-06 Lambda=-3.63478471D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00215626 RMS(Int)= 0.00000719 Iteration 2 RMS(Cart)= 0.00000881 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32587 -0.00017 0.00000 0.01085 0.01085 4.33673 R2 2.05651 0.00002 0.00000 0.00000 0.00000 2.05651 R3 2.86170 0.00021 0.00000 -0.00002 -0.00002 2.86168 R4 2.61437 0.00012 0.00000 -0.00066 -0.00066 2.61371 R5 4.34947 -0.00019 0.00000 -0.00446 -0.00446 4.34501 R6 2.05639 0.00004 0.00000 0.00013 0.00013 2.05653 R7 2.86048 0.00030 0.00000 0.00118 0.00118 2.86166 R8 2.61252 0.00052 0.00000 0.00103 0.00103 2.61355 R9 2.04300 0.00003 0.00000 -0.00021 -0.00021 2.04279 R10 2.61336 0.00102 0.00000 0.00213 0.00213 2.61550 R11 2.63351 0.00030 0.00000 -0.00097 -0.00097 2.63254 R12 2.04256 0.00012 0.00000 0.00006 0.00006 2.04263 R13 2.62884 0.00080 0.00000 0.00371 0.00371 2.63255 R14 2.07385 0.00004 0.00000 0.00017 0.00017 2.07401 R15 2.07475 -0.00001 0.00000 -0.00019 -0.00019 2.07457 R16 2.94328 -0.00016 0.00000 -0.00076 -0.00076 2.94252 R17 2.07389 0.00004 0.00000 0.00001 0.00001 2.07389 R18 2.07435 0.00003 0.00000 0.00024 0.00024 2.07459 R19 2.05275 0.00001 0.00000 0.00006 0.00006 2.05281 R20 2.66642 -0.00040 0.00000 -0.00077 -0.00077 2.66565 R21 2.05290 -0.00001 0.00000 -0.00005 -0.00005 2.05285 R22 2.67995 0.00122 0.00000 0.00632 0.00632 2.68627 R23 2.68902 -0.00059 0.00000 -0.00526 -0.00526 2.68376 R24 2.06686 0.00002 0.00000 0.00006 0.00006 2.06691 R25 2.08790 -0.00002 0.00000 -0.00011 -0.00011 2.08779 A1 1.73608 -0.00005 0.00000 0.00021 0.00021 1.73629 A2 1.64878 -0.00008 0.00000 -0.00181 -0.00181 1.64697 A3 1.70173 0.00012 0.00000 -0.00180 -0.00180 1.69993 A4 2.02307 0.00007 0.00000 0.00102 0.00102 2.02408 A5 2.07673 -0.00005 0.00000 -0.00040 -0.00041 2.07633 A6 2.10356 -0.00003 0.00000 0.00085 0.00085 2.10441 A7 1.73780 -0.00003 0.00000 0.00001 0.00001 1.73781 A8 1.64438 -0.00004 0.00000 -0.00085 -0.00085 1.64354 A9 1.69617 0.00008 0.00000 0.00190 0.00191 1.69807 A10 2.02382 0.00010 0.00000 0.00007 0.00007 2.02389 A11 2.07692 -0.00002 0.00000 -0.00039 -0.00039 2.07653 A12 2.10614 -0.00009 0.00000 -0.00014 -0.00014 2.10600 A13 1.55230 -0.00005 0.00000 -0.00530 -0.00529 1.54701 A14 1.87177 -0.00011 0.00000 -0.00243 -0.00243 1.86934 A15 1.78653 0.00008 0.00000 -0.00199 -0.00198 1.78455 A16 2.21432 0.00007 0.00000 0.00264 0.00262 2.21695 A17 2.03504 0.00002 0.00000 0.00102 0.00099 2.03603 A18 1.89959 -0.00003 0.00000 0.00173 0.00172 1.90131 A19 1.86605 -0.00007 0.00000 0.00168 0.00168 1.86773 A20 1.54639 -0.00009 0.00000 -0.00228 -0.00228 1.54411 A21 1.78379 0.00032 0.00000 0.00313 0.00313 1.78692 A22 2.21453 0.00024 0.00000 0.00419 0.00419 2.21873 A23 1.90365 -0.00035 0.00000 -0.00283 -0.00283 1.90082 A24 2.03864 0.00006 0.00000 -0.00250 -0.00249 2.03615 A25 1.92297 0.00004 0.00000 -0.00025 -0.00025 1.92272 A26 1.88519 0.00005 0.00000 0.00041 0.00041 1.88560 A27 1.96893 -0.00004 0.00000 0.00015 0.00015 1.96908 A28 1.83737 0.00002 0.00000 0.00053 0.00053 1.83790 A29 1.93813 -0.00001 0.00000 -0.00088 -0.00089 1.93724 A30 1.90573 -0.00005 0.00000 0.00010 0.00011 1.90583 A31 1.96881 0.00009 0.00000 0.00031 0.00030 1.96911 A32 1.92206 0.00003 0.00000 0.00128 0.00128 1.92334 A33 1.88557 -0.00002 0.00000 -0.00081 -0.00081 1.88476 A34 1.93647 0.00001 0.00000 0.00058 0.00058 1.93705 A35 1.90775 -0.00017 0.00000 -0.00196 -0.00196 1.90579 A36 1.83779 0.00006 0.00000 0.00054 0.00054 1.83833 A37 2.09708 -0.00002 0.00000 -0.00037 -0.00037 2.09671 A38 2.06755 0.00010 0.00000 0.00097 0.00097 2.06851 A39 2.09127 -0.00007 0.00000 -0.00045 -0.00045 2.09082 A40 2.06932 0.00001 0.00000 -0.00033 -0.00033 2.06899 A41 2.09632 0.00001 0.00000 0.00003 0.00003 2.09635 A42 2.09047 -0.00002 0.00000 0.00042 0.00042 2.09089 A43 1.84796 -0.00001 0.00000 -0.00111 -0.00111 1.84684 A44 1.84430 0.00046 0.00000 0.00350 0.00349 1.84779 A45 1.87180 -0.00005 0.00000 -0.00039 -0.00040 1.87140 A46 1.91520 -0.00005 0.00000 -0.00286 -0.00286 1.91234 A47 1.91879 0.00013 0.00000 -0.00020 -0.00020 1.91858 A48 1.91018 0.00012 0.00000 0.00374 0.00375 1.91393 A49 1.91891 -0.00019 0.00000 -0.00090 -0.00090 1.91801 A50 1.92811 0.00004 0.00000 0.00060 0.00059 1.92870 D1 -0.93234 -0.00001 0.00000 0.00128 0.00129 -0.93105 D2 3.10795 -0.00004 0.00000 0.00102 0.00102 3.10897 D3 1.11015 0.00000 0.00000 0.00089 0.00089 1.11104 D4 1.11356 0.00004 0.00000 0.00195 0.00196 1.11552 D5 -1.12933 0.00001 0.00000 0.00169 0.00169 -1.12765 D6 -3.12713 0.00005 0.00000 0.00156 0.00156 -3.12557 D7 -3.04710 0.00002 0.00000 0.00215 0.00215 -3.04495 D8 0.99319 -0.00001 0.00000 0.00188 0.00188 0.99507 D9 -1.00461 0.00003 0.00000 0.00176 0.00176 -1.00285 D10 1.20952 0.00017 0.00000 -0.00010 -0.00010 1.20943 D11 -0.96438 0.00007 0.00000 -0.00206 -0.00206 -0.96644 D12 -2.96293 0.00000 0.00000 -0.00292 -0.00292 -2.96585 D13 3.00362 0.00009 0.00000 -0.00060 -0.00060 3.00302 D14 0.82971 -0.00001 0.00000 -0.00256 -0.00256 0.82715 D15 -1.16883 -0.00008 0.00000 -0.00343 -0.00343 -1.17226 D16 -0.56070 0.00009 0.00000 0.00297 0.00297 -0.55773 D17 -2.73461 -0.00001 0.00000 0.00102 0.00102 -2.73359 D18 1.55003 -0.00009 0.00000 0.00015 0.00015 1.55018 D19 1.73977 -0.00001 0.00000 0.00034 0.00034 1.74012 D20 -1.15259 -0.00004 0.00000 -0.00026 -0.00026 -1.15285 D21 -0.09682 -0.00001 0.00000 0.00131 0.00131 -0.09551 D22 -2.98918 -0.00004 0.00000 0.00071 0.00071 -2.98848 D23 -2.80293 -0.00003 0.00000 -0.00272 -0.00272 -2.80565 D24 0.58790 -0.00006 0.00000 -0.00332 -0.00332 0.58457 D25 -3.11400 0.00014 0.00000 0.00224 0.00224 -3.11176 D26 0.92952 -0.00007 0.00000 -0.00174 -0.00174 0.92778 D27 -1.11504 -0.00014 0.00000 0.00109 0.00109 -1.11396 D28 1.12321 0.00005 0.00000 0.00236 0.00236 1.12557 D29 -1.11645 -0.00016 0.00000 -0.00163 -0.00162 -1.11807 D30 3.12217 -0.00023 0.00000 0.00120 0.00120 3.12337 D31 -1.00013 0.00014 0.00000 0.00235 0.00235 -0.99778 D32 3.04339 -0.00007 0.00000 -0.00163 -0.00162 3.04176 D33 0.99882 -0.00014 0.00000 0.00120 0.00120 1.00002 D34 0.96311 -0.00010 0.00000 -0.00334 -0.00334 0.95977 D35 2.96142 -0.00002 0.00000 -0.00261 -0.00261 2.95882 D36 -1.21375 -0.00008 0.00000 -0.00210 -0.00210 -1.21585 D37 -0.83080 -0.00006 0.00000 -0.00293 -0.00293 -0.83373 D38 1.16752 0.00002 0.00000 -0.00220 -0.00220 1.16532 D39 -3.00766 -0.00004 0.00000 -0.00169 -0.00169 -3.00935 D40 2.72456 -0.00004 0.00000 -0.00164 -0.00164 2.72292 D41 -1.56031 0.00003 0.00000 -0.00091 -0.00091 -1.56122 D42 0.54770 -0.00003 0.00000 -0.00040 -0.00040 0.54729 D43 1.15061 0.00001 0.00000 0.00033 0.00033 1.15095 D44 -1.74260 -0.00002 0.00000 -0.00027 -0.00027 -1.74286 D45 2.98590 0.00002 0.00000 0.00140 0.00140 2.98729 D46 0.09268 -0.00001 0.00000 0.00080 0.00080 0.09348 D47 -0.58180 0.00003 0.00000 0.00018 0.00018 -0.58161 D48 2.80818 0.00000 0.00000 -0.00042 -0.00042 2.80776 D49 0.00406 -0.00002 0.00000 -0.00235 -0.00235 0.00171 D50 1.77247 -0.00009 0.00000 -0.00206 -0.00206 1.77041 D51 -1.91251 -0.00020 0.00000 -0.00548 -0.00547 -1.91798 D52 -1.77689 0.00011 0.00000 0.00551 0.00551 -1.77137 D53 -0.00847 0.00004 0.00000 0.00579 0.00580 -0.00267 D54 2.58973 -0.00007 0.00000 0.00238 0.00239 2.59212 D55 1.92467 0.00000 0.00000 -0.00500 -0.00500 1.91967 D56 -2.59010 -0.00007 0.00000 -0.00472 -0.00471 -2.59482 D57 0.00810 -0.00018 0.00000 -0.00813 -0.00812 -0.00002 D58 2.16322 -0.00006 0.00000 0.00153 0.00154 2.16476 D59 -2.46050 -0.00008 0.00000 -0.00533 -0.00531 -2.46581 D60 0.18589 0.00003 0.00000 0.00452 0.00453 0.19042 D61 -2.16900 0.00015 0.00000 0.00493 0.00494 -2.16406 D62 -0.19782 0.00008 0.00000 0.00720 0.00720 -0.19062 D63 2.46200 0.00007 0.00000 0.00655 0.00657 2.46857 D64 0.00770 -0.00007 0.00000 -0.00114 -0.00114 0.00656 D65 2.17370 0.00004 0.00000 0.00122 0.00122 2.17492 D66 -2.09034 0.00002 0.00000 0.00105 0.00104 -2.08930 D67 -2.16086 -0.00008 0.00000 -0.00024 -0.00024 -2.16110 D68 0.00514 0.00003 0.00000 0.00212 0.00212 0.00725 D69 2.02428 0.00001 0.00000 0.00194 0.00194 2.02622 D70 2.10394 -0.00007 0.00000 -0.00044 -0.00044 2.10350 D71 -2.01325 0.00005 0.00000 0.00191 0.00191 -2.01133 D72 0.00590 0.00002 0.00000 0.00174 0.00174 0.00763 D73 -0.00151 0.00000 0.00000 0.00184 0.00184 0.00033 D74 2.89256 0.00004 0.00000 0.00238 0.00238 2.89494 D75 -2.89472 -0.00003 0.00000 0.00123 0.00123 -2.89349 D76 -0.00066 0.00000 0.00000 0.00177 0.00177 0.00111 D77 -0.30674 0.00000 0.00000 0.00005 0.00005 -0.30669 D78 -2.38011 -0.00009 0.00000 -0.00263 -0.00263 -2.38274 D79 1.77911 -0.00019 0.00000 -0.00138 -0.00139 1.77772 D80 0.31117 -0.00006 0.00000 -0.00437 -0.00437 0.30680 D81 2.38778 -0.00009 0.00000 -0.00595 -0.00596 2.38182 D82 -1.77460 -0.00009 0.00000 -0.00338 -0.00339 -1.77798 Item Value Threshold Converged? Maximum Force 0.001220 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.008204 0.001800 NO RMS Displacement 0.002158 0.001200 NO Predicted change in Energy=-1.646504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186080 0.718867 0.064756 2 6 0 -1.182020 3.450665 0.065835 3 6 0 -3.006043 1.392816 -1.160021 4 1 0 -2.677069 0.742587 -1.958479 5 6 0 -3.007269 2.776876 -1.159385 6 1 0 -2.677787 3.429903 -1.955228 7 1 0 -1.317772 4.529208 0.014445 8 1 0 -1.324292 -0.359325 0.012763 9 6 0 -0.176668 2.862225 -0.901733 10 1 0 -0.350586 3.253273 -1.912369 11 1 0 0.820128 3.224594 -0.618388 12 6 0 -0.175375 1.305112 -0.898572 13 1 0 -0.341315 0.909901 -1.908862 14 1 0 0.819849 0.945608 -0.606150 15 6 0 -1.505864 1.379382 1.237133 16 1 0 -1.971052 0.840133 2.057413 17 6 0 -1.503512 2.789981 1.237550 18 1 0 -1.965977 3.330367 2.058650 19 8 0 -4.069578 0.939421 -0.382846 20 8 0 -4.071801 3.227032 -0.381684 21 6 0 -4.871120 2.083139 -0.118008 22 1 0 -5.176100 2.081507 0.932373 23 1 0 -5.756960 2.083199 -0.778228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731801 0.000000 3 C 2.294897 3.010735 0.000000 4 H 2.513382 3.696850 1.080998 0.000000 5 C 3.008430 2.299280 1.384061 2.210411 0.000000 6 H 3.695300 2.514447 2.211296 2.687318 1.080911 7 H 3.812948 1.088267 3.750545 4.480917 2.702396 8 H 1.088258 3.813015 2.696981 2.632491 3.747279 9 C 2.558711 1.514325 3.198631 3.444065 2.843585 10 H 3.321188 2.154887 3.328481 3.423185 2.802125 11 H 3.281802 2.127878 4.276489 4.492949 3.891284 12 C 1.514335 2.558673 2.844069 2.774582 3.202145 13 H 2.155294 3.325912 2.809759 2.342264 3.339854 14 H 2.127270 3.276332 3.891557 3.754789 4.278603 15 C 1.383116 2.401463 2.827908 3.462537 3.154442 16 H 2.145126 3.376956 3.424696 4.078646 3.895190 17 C 2.401192 1.383032 3.155632 3.972865 2.829621 18 H 3.376949 2.144848 3.898164 4.831106 3.427300 19 O 2.926355 3.853006 1.393081 2.111976 2.260034 20 O 3.849362 2.932767 2.259645 3.256383 1.393085 21 C 3.933720 3.938703 2.245183 3.162005 2.244922 22 H 4.304626 4.310239 3.092177 4.049061 3.092381 23 H 4.844065 4.848967 2.861807 3.560332 2.861341 6 7 8 9 10 6 H 0.000000 7 H 2.633956 0.000000 8 H 4.479195 4.888538 0.000000 9 C 2.772672 2.218182 3.540019 0.000000 10 H 2.334288 2.505209 4.207744 1.097521 0.000000 11 H 3.750293 2.583236 4.223904 1.097814 1.745217 12 C 3.448669 3.540264 2.218309 1.557117 2.203138 13 H 3.436810 4.213308 2.503962 2.202950 2.343393 14 H 4.497242 4.218620 2.585198 2.180329 2.898525 15 C 3.971046 3.384043 2.134281 2.922385 3.842590 16 H 4.827801 4.267290 2.457151 4.008143 4.920196 17 C 3.461539 2.134337 3.383837 2.518386 3.386129 18 H 4.077719 2.456860 4.267463 3.490652 4.287706 19 O 3.257602 4.540579 3.062653 4.372776 4.639424 20 O 2.111983 3.072012 4.535014 3.946593 4.023820 21 C 3.162256 4.315910 4.308447 4.822767 5.002417 22 H 4.049442 4.660529 4.651857 5.382174 5.722865 23 H 3.560934 5.130076 5.122513 5.635761 5.646612 11 12 13 14 15 11 H 0.000000 12 C 2.180353 0.000000 13 H 2.893454 1.097458 0.000000 14 H 2.279019 1.097827 1.745461 0.000000 15 C 3.501143 2.517331 3.387311 2.999132 0.000000 16 H 4.542714 3.489772 4.288618 3.859381 1.086300 17 C 3.005444 2.920925 3.845168 3.492700 1.410601 18 H 3.865242 4.006629 4.923346 4.533107 2.166318 19 O 5.402474 3.945189 4.028591 4.894528 3.064397 20 O 4.897653 4.375281 4.649505 5.402178 3.552241 21 C 5.826113 4.823341 5.010267 5.824035 3.695487 22 H 6.298115 5.381673 5.728912 6.293547 3.749199 23 H 6.677306 5.636842 5.655456 6.676687 4.756980 16 17 18 19 20 16 H 0.000000 17 C 2.166258 0.000000 18 H 2.490240 1.086322 0.000000 19 O 3.220021 3.554568 4.012813 0.000000 20 O 4.007447 3.067416 3.224966 2.287613 0.000000 21 C 3.832481 3.698370 3.838394 1.421513 1.420186 22 H 3.616498 3.752729 3.623954 2.063627 2.063602 23 H 4.890723 4.759698 4.896413 2.076491 2.074937 21 22 23 21 C 0.000000 22 H 1.093762 0.000000 23 H 1.104810 1.806532 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098779 1.365610 0.286255 2 6 0 -1.104221 -1.366186 0.285531 3 6 0 0.753960 0.691469 -0.888242 4 1 0 0.447470 1.342350 -1.695073 5 6 0 0.754482 -0.692591 -0.888429 6 1 0 0.446767 -1.344968 -1.693466 7 1 0 -0.967637 -2.444767 0.237241 8 1 0 -0.958651 2.443763 0.238763 9 6 0 -2.082194 -0.776646 -0.709050 10 1 0 -1.880642 -1.167173 -1.714744 11 1 0 -3.086609 -1.138676 -0.453548 12 6 0 -2.082802 0.780465 -0.704964 13 1 0 -1.888846 1.176202 -1.710045 14 1 0 -3.085540 1.140302 -0.439898 15 6 0 -0.811802 0.704222 1.466602 16 1 0 -0.369163 1.242737 2.299742 17 6 0 -0.814863 -0.706375 1.466082 18 1 0 -0.375504 -1.247495 2.299298 19 8 0 1.795864 1.143850 -0.081731 20 8 0 1.796921 -1.143763 -0.081923 21 6 0 2.589224 -0.000438 0.204421 22 1 0 2.865100 0.000402 1.262820 23 1 0 3.492949 -0.000553 -0.431099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9553677 0.9996261 0.9277959 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3177666192 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002316 0.000093 -0.000734 Ang= 0.28 deg. 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) = -500.508382113 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 0.000002387 -0.000059060 -0.000027216 2 6 -0.000058632 0.000011688 -0.000056753 3 6 0.000102837 0.000031079 0.000031563 4 1 0.000027526 -0.000017224 0.000026989 5 6 -0.000156111 -0.000078735 0.000138198 6 1 -0.000032313 -0.000019454 -0.000008721 7 1 0.000000119 -0.000001440 0.000001601 8 1 0.000007884 -0.000003262 -0.000005963 9 6 0.000000790 -0.000006143 0.000007851 10 1 0.000013585 -0.000000502 -0.000000356 11 1 0.000001693 -0.000003118 0.000010368 12 6 0.000016563 0.000024638 -0.000008009 13 1 -0.000013648 0.000000020 0.000001229 14 1 -0.000001391 0.000003606 -0.000013850 15 6 -0.000028048 0.000033288 0.000039324 16 1 0.000014684 -0.000002796 0.000007417 17 6 0.000024058 -0.000011423 0.000002177 18 1 0.000003486 -0.000002781 0.000001214 19 8 -0.000304612 0.000309372 -0.000079513 20 8 0.000255695 0.000298078 -0.000028119 21 6 0.000102714 -0.000486877 -0.000056371 22 1 0.000035763 0.000060273 -0.000005727 23 1 -0.000015028 -0.000079227 0.000022668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486877 RMS 0.000100391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356003 RMS 0.000041649 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03841 0.00064 0.00142 0.00207 0.00383 Eigenvalues --- 0.01337 0.01437 0.01495 0.01595 0.02246 Eigenvalues --- 0.02425 0.02514 0.02792 0.03160 0.03519 Eigenvalues --- 0.03628 0.03985 0.04261 0.04644 0.05099 Eigenvalues --- 0.05140 0.05363 0.07031 0.07108 0.07369 Eigenvalues --- 0.07391 0.07828 0.08407 0.09110 0.09509 Eigenvalues --- 0.09915 0.10031 0.10478 0.10994 0.11675 Eigenvalues --- 0.11714 0.12625 0.14484 0.18533 0.18887 Eigenvalues --- 0.23470 0.25298 0.25726 0.25738 0.28472 Eigenvalues --- 0.29281 0.29739 0.30244 0.31293 0.31684 Eigenvalues --- 0.31824 0.32556 0.33704 0.35078 0.35084 Eigenvalues --- 0.35789 0.35867 0.37336 0.38571 0.38924 Eigenvalues --- 0.41360 0.41458 0.43665 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 -0.56860 -0.55408 -0.17835 0.16983 0.15708 D63 R10 D24 D52 D47 1 -0.14975 0.12371 0.12024 -0.11592 -0.11586 RFO step: Lambda0=4.478367125D-09 Lambda=-4.84802455D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00354207 RMS(Int)= 0.00001333 Iteration 2 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33673 0.00000 0.00000 0.01240 0.01240 4.34912 R2 2.05651 0.00000 0.00000 -0.00005 -0.00005 2.05646 R3 2.86168 0.00001 0.00000 -0.00011 -0.00011 2.86157 R4 2.61371 0.00005 0.00000 -0.00027 -0.00027 2.61344 R5 4.34501 -0.00003 0.00000 -0.01263 -0.01263 4.33238 R6 2.05653 0.00000 0.00000 0.00004 0.00004 2.05657 R7 2.86166 0.00000 0.00000 0.00032 0.00033 2.86199 R8 2.61355 0.00001 0.00000 0.00074 0.00074 2.61429 R9 2.04279 0.00000 0.00000 -0.00038 -0.00038 2.04241 R10 2.61550 -0.00003 0.00000 -0.00025 -0.00025 2.61524 R11 2.63254 -0.00001 0.00000 -0.00105 -0.00104 2.63150 R12 2.04263 -0.00001 0.00000 0.00016 0.00016 2.04279 R13 2.63255 -0.00012 0.00000 -0.00018 -0.00018 2.63237 R14 2.07401 0.00000 0.00000 0.00002 0.00002 2.07404 R15 2.07457 0.00000 0.00000 -0.00009 -0.00009 2.07448 R16 2.94252 -0.00002 0.00000 -0.00015 -0.00015 2.94238 R17 2.07389 0.00000 0.00000 -0.00001 -0.00001 2.07389 R18 2.07459 -0.00001 0.00000 0.00006 0.00006 2.07466 R19 2.05281 0.00000 0.00000 0.00008 0.00008 2.05289 R20 2.66565 0.00000 0.00000 -0.00008 -0.00008 2.66557 R21 2.05285 0.00000 0.00000 -0.00002 -0.00002 2.05283 R22 2.68627 -0.00036 0.00000 -0.00232 -0.00232 2.68395 R23 2.68376 0.00024 0.00000 0.00233 0.00232 2.68609 R24 2.06691 -0.00002 0.00000 0.00016 0.00016 2.06707 R25 2.08779 0.00000 0.00000 -0.00015 -0.00015 2.08764 A1 1.73629 0.00001 0.00000 0.00049 0.00050 1.73678 A2 1.64697 -0.00001 0.00000 -0.00220 -0.00220 1.64477 A3 1.69993 0.00000 0.00000 -0.00220 -0.00220 1.69773 A4 2.02408 0.00000 0.00000 0.00041 0.00041 2.02449 A5 2.07633 0.00001 0.00000 0.00086 0.00085 2.07718 A6 2.10441 -0.00001 0.00000 0.00038 0.00037 2.10479 A7 1.73781 0.00000 0.00000 -0.00014 -0.00014 1.73767 A8 1.64354 0.00000 0.00000 0.00172 0.00172 1.64525 A9 1.69807 0.00001 0.00000 0.00328 0.00328 1.70135 A10 2.02389 0.00000 0.00000 -0.00045 -0.00045 2.02344 A11 2.07653 0.00001 0.00000 -0.00066 -0.00066 2.07587 A12 2.10600 -0.00001 0.00000 -0.00094 -0.00095 2.10505 A13 1.54701 -0.00002 0.00000 -0.00475 -0.00474 1.54226 A14 1.86934 0.00001 0.00000 -0.00224 -0.00224 1.86710 A15 1.78455 0.00004 0.00000 0.00163 0.00163 1.78618 A16 2.21695 0.00002 0.00000 0.00287 0.00286 2.21980 A17 2.03603 0.00000 0.00000 -0.00003 -0.00003 2.03600 A18 1.90131 -0.00003 0.00000 0.00029 0.00029 1.90160 A19 1.86773 0.00000 0.00000 0.00237 0.00237 1.87009 A20 1.54411 0.00000 0.00000 0.00236 0.00237 1.54648 A21 1.78692 -0.00003 0.00000 0.00130 0.00130 1.78822 A22 2.21873 -0.00002 0.00000 -0.00233 -0.00234 2.21639 A23 1.90082 0.00006 0.00000 0.00052 0.00051 1.90133 A24 2.03615 -0.00002 0.00000 -0.00155 -0.00155 2.03459 A25 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A26 1.88560 0.00000 0.00000 0.00012 0.00012 1.88571 A27 1.96908 0.00001 0.00000 -0.00018 -0.00018 1.96890 A28 1.83790 0.00000 0.00000 0.00028 0.00028 1.83818 A29 1.93724 -0.00001 0.00000 -0.00035 -0.00035 1.93689 A30 1.90583 0.00000 0.00000 0.00019 0.00019 1.90602 A31 1.96911 0.00000 0.00000 0.00029 0.00029 1.96940 A32 1.92334 0.00000 0.00000 0.00017 0.00017 1.92350 A33 1.88476 0.00000 0.00000 -0.00016 -0.00016 1.88460 A34 1.93705 0.00000 0.00000 0.00025 0.00025 1.93730 A35 1.90579 0.00000 0.00000 -0.00044 -0.00044 1.90535 A36 1.83833 0.00000 0.00000 -0.00016 -0.00016 1.83817 A37 2.09671 0.00001 0.00000 -0.00003 -0.00003 2.09668 A38 2.06851 -0.00001 0.00000 0.00045 0.00045 2.06897 A39 2.09082 0.00000 0.00000 0.00007 0.00007 2.09088 A40 2.06899 0.00000 0.00000 -0.00043 -0.00043 2.06856 A41 2.09635 0.00000 0.00000 0.00012 0.00012 2.09647 A42 2.09089 -0.00001 0.00000 0.00003 0.00003 2.09092 A43 1.84684 0.00005 0.00000 0.00208 0.00206 1.84891 A44 1.84779 -0.00012 0.00000 0.00061 0.00058 1.84837 A45 1.87140 0.00005 0.00000 0.00087 0.00084 1.87225 A46 1.91234 0.00002 0.00000 0.00097 0.00098 1.91332 A47 1.91858 -0.00007 0.00000 -0.00046 -0.00045 1.91813 A48 1.91393 -0.00007 0.00000 -0.00132 -0.00131 1.91261 A49 1.91801 0.00006 0.00000 0.00051 0.00052 1.91853 A50 1.92870 0.00000 0.00000 -0.00053 -0.00053 1.92817 D1 -0.93105 0.00001 0.00000 0.00124 0.00125 -0.92981 D2 3.10897 0.00000 0.00000 0.00043 0.00043 3.10940 D3 1.11104 0.00001 0.00000 0.00024 0.00025 1.11129 D4 1.11552 0.00001 0.00000 0.00125 0.00125 1.11677 D5 -1.12765 0.00000 0.00000 0.00044 0.00044 -1.12721 D6 -3.12557 0.00001 0.00000 0.00025 0.00025 -3.12532 D7 -3.04495 0.00000 0.00000 0.00082 0.00083 -3.04412 D8 0.99507 -0.00001 0.00000 0.00002 0.00001 0.99508 D9 -1.00285 0.00000 0.00000 -0.00017 -0.00017 -1.00302 D10 1.20943 -0.00001 0.00000 -0.00168 -0.00167 1.20775 D11 -0.96644 -0.00001 0.00000 -0.00235 -0.00234 -0.96878 D12 -2.96585 -0.00001 0.00000 -0.00215 -0.00215 -2.96801 D13 3.00302 0.00000 0.00000 -0.00218 -0.00218 3.00084 D14 0.82715 0.00000 0.00000 -0.00285 -0.00285 0.82430 D15 -1.17226 0.00000 0.00000 -0.00266 -0.00266 -1.17492 D16 -0.55773 0.00000 0.00000 0.00220 0.00221 -0.55552 D17 -2.73359 0.00000 0.00000 0.00154 0.00153 -2.73206 D18 1.55018 0.00000 0.00000 0.00173 0.00173 1.55190 D19 1.74012 0.00002 0.00000 0.00319 0.00319 1.74330 D20 -1.15285 0.00002 0.00000 0.00099 0.00099 -1.15186 D21 -0.09551 0.00000 0.00000 0.00370 0.00370 -0.09181 D22 -2.98848 0.00000 0.00000 0.00150 0.00151 -2.98697 D23 -2.80565 0.00000 0.00000 -0.00070 -0.00070 -2.80635 D24 0.58457 0.00000 0.00000 -0.00290 -0.00290 0.58167 D25 -3.11176 -0.00002 0.00000 0.00038 0.00038 -3.11138 D26 0.92778 0.00000 0.00000 0.00149 0.00149 0.92927 D27 -1.11396 0.00003 0.00000 0.00243 0.00243 -1.11153 D28 1.12557 -0.00002 0.00000 0.00048 0.00048 1.12605 D29 -1.11807 0.00001 0.00000 0.00159 0.00159 -1.11649 D30 3.12337 0.00003 0.00000 0.00252 0.00252 3.12589 D31 -0.99778 -0.00001 0.00000 0.00056 0.00056 -0.99722 D32 3.04176 0.00001 0.00000 0.00167 0.00167 3.04343 D33 1.00002 0.00004 0.00000 0.00261 0.00260 1.00263 D34 0.95977 0.00000 0.00000 -0.00234 -0.00234 0.95743 D35 2.95882 0.00000 0.00000 -0.00195 -0.00195 2.95687 D36 -1.21585 0.00001 0.00000 -0.00175 -0.00175 -1.21760 D37 -0.83373 0.00000 0.00000 -0.00299 -0.00299 -0.83671 D38 1.16532 0.00000 0.00000 -0.00260 -0.00260 1.16273 D39 -3.00935 0.00000 0.00000 -0.00239 -0.00239 -3.01174 D40 2.72292 0.00001 0.00000 0.00240 0.00240 2.72532 D41 -1.56122 0.00001 0.00000 0.00279 0.00279 -1.55843 D42 0.54729 0.00001 0.00000 0.00300 0.00300 0.55029 D43 1.15095 0.00000 0.00000 0.00013 0.00013 1.15108 D44 -1.74286 0.00000 0.00000 0.00141 0.00141 -1.74146 D45 2.98729 0.00000 0.00000 0.00178 0.00178 2.98907 D46 0.09348 0.00000 0.00000 0.00306 0.00306 0.09654 D47 -0.58161 -0.00001 0.00000 -0.00373 -0.00373 -0.58534 D48 2.80776 -0.00001 0.00000 -0.00245 -0.00245 2.80532 D49 0.00171 0.00001 0.00000 -0.00041 -0.00041 0.00131 D50 1.77041 0.00000 0.00000 0.00365 0.00364 1.77406 D51 -1.91798 0.00001 0.00000 -0.00326 -0.00326 -1.92124 D52 -1.77137 0.00002 0.00000 0.00647 0.00648 -1.76489 D53 -0.00267 0.00001 0.00000 0.01053 0.01053 0.00785 D54 2.59212 0.00002 0.00000 0.00362 0.00362 2.59574 D55 1.91967 0.00004 0.00000 0.00053 0.00053 1.92020 D56 -2.59482 0.00004 0.00000 0.00459 0.00458 -2.59024 D57 -0.00002 0.00005 0.00000 -0.00232 -0.00233 -0.00235 D58 2.16476 0.00000 0.00000 -0.00686 -0.00686 2.15789 D59 -2.46581 0.00000 0.00000 -0.01147 -0.01147 -2.47728 D60 0.19042 -0.00002 0.00000 -0.00521 -0.00521 0.18521 D61 -2.16406 -0.00001 0.00000 0.00583 0.00583 -2.15823 D62 -0.19062 0.00000 0.00000 0.00930 0.00930 -0.18133 D63 2.46857 0.00000 0.00000 0.00284 0.00283 2.47140 D64 0.00656 -0.00001 0.00000 -0.00219 -0.00219 0.00437 D65 2.17492 -0.00001 0.00000 -0.00157 -0.00157 2.17335 D66 -2.08930 -0.00001 0.00000 -0.00188 -0.00188 -2.09118 D67 -2.16110 -0.00001 0.00000 -0.00179 -0.00179 -2.16289 D68 0.00725 -0.00001 0.00000 -0.00116 -0.00116 0.00610 D69 2.02622 -0.00001 0.00000 -0.00147 -0.00147 2.02475 D70 2.10350 0.00000 0.00000 -0.00203 -0.00204 2.10146 D71 -2.01133 -0.00001 0.00000 -0.00141 -0.00141 -2.01274 D72 0.00763 -0.00001 0.00000 -0.00172 -0.00172 0.00592 D73 0.00033 0.00000 0.00000 0.00363 0.00363 0.00396 D74 2.89494 0.00000 0.00000 0.00236 0.00236 2.89730 D75 -2.89349 0.00000 0.00000 0.00145 0.00145 -2.89204 D76 0.00111 0.00000 0.00000 0.00019 0.00019 0.00131 D77 -0.30669 0.00001 0.00000 0.01098 0.01098 -0.29571 D78 -2.38274 0.00006 0.00000 0.01153 0.01153 -2.37121 D79 1.77772 0.00008 0.00000 0.01186 0.01185 1.78957 D80 0.30680 0.00000 0.00000 -0.01255 -0.01255 0.29424 D81 2.38182 0.00002 0.00000 -0.01162 -0.01162 2.37020 D82 -1.77798 0.00002 0.00000 -0.01280 -0.01280 -1.79078 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.020210 0.001800 NO RMS Displacement 0.003541 0.001200 NO Predicted change in Energy=-2.425035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183503 0.716847 0.066149 2 6 0 -1.186755 3.448750 0.064018 3 6 0 -3.007193 1.394155 -1.163529 4 1 0 -2.674246 0.742233 -1.958681 5 6 0 -3.005247 2.778078 -1.160434 6 1 0 -2.675804 3.429806 -1.957475 7 1 0 -1.322433 4.527352 0.013195 8 1 0 -1.321431 -0.361319 0.013372 9 6 0 -0.178204 2.861815 -0.901403 10 1 0 -0.351200 3.251709 -1.912658 11 1 0 0.817306 3.226272 -0.616401 12 6 0 -0.174155 1.304787 -0.897481 13 1 0 -0.338905 0.908532 -1.907552 14 1 0 0.821841 0.947633 -0.604678 15 6 0 -1.506627 1.377897 1.237142 16 1 0 -1.971227 0.838304 2.057588 17 6 0 -1.506000 2.788454 1.237028 18 1 0 -1.969024 3.328605 2.057949 19 8 0 -4.072710 0.941624 -0.389563 20 8 0 -4.071759 3.229945 -0.386619 21 6 0 -4.869797 2.085064 -0.116796 22 1 0 -5.165406 2.084101 0.936349 23 1 0 -5.761784 2.085828 -0.768556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731906 0.000000 3 C 2.301456 3.007030 0.000000 4 H 2.514537 3.691772 1.080798 0.000000 5 C 3.011964 2.292597 1.383927 2.211657 0.000000 6 H 3.698940 2.510788 2.209987 2.687574 1.080998 7 H 3.813404 1.088289 3.747001 4.476921 2.696150 8 H 1.088233 3.812785 2.703439 2.633805 3.750849 9 C 2.558841 1.514498 3.197798 3.441031 2.840120 10 H 3.321736 2.155046 3.326560 3.419962 2.798953 11 H 3.281208 2.128080 4.275838 4.490334 3.886999 12 C 1.514279 2.558597 2.846906 2.773639 3.202314 13 H 2.155362 3.325454 2.812323 2.341813 3.341073 14 H 2.127129 3.276766 3.895279 3.754749 4.278551 15 C 1.382975 2.401452 2.831111 3.461314 3.155113 16 H 2.145015 3.377002 3.428963 4.078466 3.897125 17 C 2.401357 1.383424 3.155998 3.970438 2.827662 18 H 3.377216 2.145260 3.898437 4.829077 3.425614 19 O 2.933550 3.849696 1.392528 2.111301 2.259708 20 O 3.855215 2.928173 2.259870 3.257781 1.392990 21 C 3.936273 3.931556 2.245506 3.164835 2.246328 22 H 4.299090 4.295683 3.089238 4.048171 3.089399 23 H 4.850927 4.845785 2.867435 3.571350 2.869020 6 7 8 9 10 6 H 0.000000 7 H 2.630543 0.000000 8 H 4.482320 4.888671 0.000000 9 C 2.770542 2.218054 3.540109 0.000000 10 H 2.331847 2.505886 4.207721 1.097534 0.000000 11 H 3.747228 2.582185 4.223934 1.097768 1.745375 12 C 3.449281 3.540169 2.218514 1.557038 2.202825 13 H 3.438082 4.213366 2.503563 2.203061 2.343215 14 H 4.497194 4.218301 2.586301 2.179961 2.897517 15 C 3.972768 3.383939 2.134662 2.922344 3.842841 16 H 4.830428 4.267265 2.457672 4.008136 4.920555 17 C 3.461881 2.134299 3.384149 2.518196 3.386545 18 H 4.078408 2.456846 4.267928 3.490371 4.288238 19 O 3.255879 4.536924 3.070758 4.372218 4.637451 20 O 2.110977 3.066253 4.541088 3.944653 4.021421 21 C 3.163864 4.308765 4.311918 4.819750 5.000390 22 H 4.047624 4.646518 4.648452 5.371624 5.714607 23 H 3.569745 5.126403 5.129979 5.638809 5.651785 11 12 13 14 15 11 H 0.000000 12 C 2.180391 0.000000 13 H 2.894100 1.097454 0.000000 14 H 2.278674 1.097862 1.745377 0.000000 15 C 3.500397 2.517428 3.387179 2.999866 0.000000 16 H 4.541863 3.489915 4.288560 3.860161 1.086344 17 C 3.004102 2.920823 3.845075 3.492756 1.410557 18 H 3.863451 4.006490 4.923337 4.532939 2.166287 19 O 5.402160 3.948240 4.030718 4.899280 3.069411 20 O 4.894463 4.377046 4.651494 5.404056 3.556204 21 C 5.821949 4.823624 5.011987 5.824647 3.693798 22 H 6.285573 5.374276 5.724058 6.285972 3.738430 23 H 6.678936 5.643425 5.664888 6.683297 4.757137 16 17 18 19 20 16 H 0.000000 17 C 2.166296 0.000000 18 H 2.490302 1.086309 0.000000 19 O 3.227298 3.555922 4.014162 0.000000 20 O 4.013269 3.068267 3.226010 2.288324 0.000000 21 C 3.831978 3.693606 3.832805 1.420283 1.421415 22 H 3.607209 3.738686 3.608827 2.063318 2.063800 23 H 4.889962 4.756863 4.890670 2.075045 2.076311 21 22 23 21 C 0.000000 22 H 1.093847 0.000000 23 H 1.104732 1.806204 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104641 1.366742 0.283573 2 6 0 -1.097644 -1.365151 0.288510 3 6 0 0.754087 0.688937 -0.892187 4 1 0 0.442935 1.338384 -1.698119 5 6 0 0.753922 -0.694975 -0.885614 6 1 0 0.448084 -1.349172 -1.690006 7 1 0 -0.959123 -2.443683 0.244308 8 1 0 -0.966728 2.444967 0.231973 9 6 0 -2.079212 -0.782079 -0.706605 10 1 0 -1.877094 -1.174268 -1.711551 11 1 0 -3.081909 -1.147233 -0.449004 12 6 0 -2.085473 0.774947 -0.706775 13 1 0 -1.892690 1.168895 -1.712779 14 1 0 -3.089850 1.131420 -0.443233 15 6 0 -0.813950 0.709098 1.464938 16 1 0 -0.373523 1.251412 2.296842 17 6 0 -0.812670 -0.701454 1.468408 18 1 0 -0.372375 -1.238881 2.303500 19 8 0 1.796624 1.144927 -0.089489 20 8 0 1.798678 -1.143379 -0.080730 21 6 0 2.587200 0.003310 0.208680 22 1 0 2.852835 0.007342 1.269775 23 1 0 3.497305 0.002175 -0.417531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545391 0.9995898 0.9278659 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2951300673 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001698 0.000055 -0.000744 Ang= 0.21 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. 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) = -500.508381753 A.U. after 10 cycles NFock= 10 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 -0.000139812 0.000071422 -0.000074001 2 6 0.000090081 -0.000010355 0.000094513 3 6 0.000164576 -0.000013526 0.000173651 4 1 -0.000087135 0.000049270 -0.000075751 5 6 -0.000075576 0.000079405 -0.000152485 6 1 0.000043276 -0.000005259 0.000000002 7 1 -0.000043667 -0.000006468 -0.000037187 8 1 0.000036765 -0.000004863 0.000041365 9 6 -0.000071058 0.000009027 -0.000031156 10 1 0.000029781 0.000023481 0.000005612 11 1 -0.000001450 -0.000006642 0.000019146 12 6 0.000066955 -0.000039572 0.000054596 13 1 -0.000025786 0.000005178 -0.000002772 14 1 -0.000000668 -0.000026218 -0.000033398 15 6 0.000047358 -0.000020061 0.000016131 16 1 0.000008448 0.000001643 0.000000729 17 6 -0.000017663 0.000024970 -0.000047076 18 1 -0.000012123 0.000002886 -0.000004364 19 8 0.000170521 -0.000320515 -0.000017814 20 8 -0.000097792 -0.000279906 0.000064243 21 6 -0.000065693 0.000420297 -0.000003025 22 1 -0.000010481 -0.000023138 0.000006484 23 1 -0.000008858 0.000068943 0.000002558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420297 RMS 0.000093292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311254 RMS 0.000036976 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03805 0.00066 0.00182 0.00310 0.00464 Eigenvalues --- 0.01338 0.01438 0.01497 0.01597 0.02258 Eigenvalues --- 0.02424 0.02514 0.02789 0.03166 0.03518 Eigenvalues --- 0.03650 0.03984 0.04260 0.04643 0.05092 Eigenvalues --- 0.05139 0.05372 0.06974 0.07112 0.07370 Eigenvalues --- 0.07377 0.07830 0.08407 0.09095 0.09509 Eigenvalues --- 0.09924 0.10050 0.10478 0.11009 0.11676 Eigenvalues --- 0.11715 0.12629 0.14484 0.18537 0.18884 Eigenvalues --- 0.23555 0.25298 0.25726 0.25790 0.28468 Eigenvalues --- 0.29322 0.29740 0.30243 0.31293 0.31684 Eigenvalues --- 0.31835 0.32561 0.33712 0.35078 0.35084 Eigenvalues --- 0.35790 0.35867 0.37387 0.38571 0.38936 Eigenvalues --- 0.41362 0.41469 0.43667 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D59 1 0.56459 0.56054 0.17523 -0.17065 -0.15109 D63 R10 D47 D24 D16 1 0.14895 -0.12347 0.11823 -0.11791 0.11225 RFO step: Lambda0=4.538503368D-08 Lambda=-4.27182368D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00249628 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34912 -0.00003 0.00000 -0.00806 -0.00806 4.34106 R2 2.05646 0.00000 0.00000 0.00005 0.00005 2.05651 R3 2.86157 -0.00001 0.00000 0.00014 0.00014 2.86171 R4 2.61344 -0.00001 0.00000 0.00022 0.00022 2.61367 R5 4.33238 0.00001 0.00000 0.00963 0.00963 4.34201 R6 2.05657 0.00000 0.00000 -0.00005 -0.00005 2.05652 R7 2.86199 -0.00002 0.00000 -0.00030 -0.00029 2.86169 R8 2.61429 -0.00004 0.00000 -0.00062 -0.00062 2.61367 R9 2.04241 0.00000 0.00000 0.00024 0.00024 2.04265 R10 2.61524 0.00001 0.00000 -0.00003 -0.00003 2.61522 R11 2.63150 0.00003 0.00000 0.00060 0.00060 2.63210 R12 2.04279 0.00001 0.00000 -0.00014 -0.00014 2.04265 R13 2.63237 0.00000 0.00000 -0.00038 -0.00038 2.63199 R14 2.07404 0.00000 0.00000 -0.00007 -0.00007 2.07397 R15 2.07448 0.00000 0.00000 0.00009 0.00009 2.07458 R16 2.94238 0.00003 0.00000 0.00015 0.00015 2.94252 R17 2.07389 0.00000 0.00000 0.00007 0.00007 2.07395 R18 2.07466 0.00000 0.00000 -0.00008 -0.00008 2.07458 R19 2.05289 0.00000 0.00000 -0.00004 -0.00004 2.05285 R20 2.66557 0.00001 0.00000 0.00014 0.00014 2.66571 R21 2.05283 0.00000 0.00000 0.00003 0.00003 2.05285 R22 2.68395 0.00031 0.00000 0.00113 0.00113 2.68507 R23 2.68609 -0.00023 0.00000 -0.00096 -0.00097 2.68512 R24 2.06707 0.00001 0.00000 -0.00006 -0.00006 2.06701 R25 2.08764 0.00001 0.00000 0.00004 0.00004 2.08768 A1 1.73678 0.00001 0.00000 0.00005 0.00005 1.73683 A2 1.64477 0.00001 0.00000 0.00047 0.00047 1.64524 A3 1.69773 0.00000 0.00000 0.00176 0.00176 1.69949 A4 2.02449 -0.00001 0.00000 -0.00049 -0.00049 2.02401 A5 2.07718 0.00000 0.00000 -0.00063 -0.00063 2.07656 A6 2.10479 0.00000 0.00000 0.00016 0.00016 2.10495 A7 1.73767 -0.00001 0.00000 -0.00051 -0.00051 1.73716 A8 1.64525 0.00000 0.00000 -0.00042 -0.00043 1.64483 A9 1.70135 -0.00001 0.00000 -0.00209 -0.00209 1.69927 A10 2.02344 0.00000 0.00000 0.00052 0.00052 2.02396 A11 2.07587 0.00000 0.00000 0.00065 0.00065 2.07652 A12 2.10505 0.00001 0.00000 0.00011 0.00011 2.10516 A13 1.54226 0.00005 0.00000 0.00280 0.00280 1.54507 A14 1.86710 0.00000 0.00000 0.00156 0.00156 1.86865 A15 1.78618 -0.00001 0.00000 0.00038 0.00038 1.78656 A16 2.21980 -0.00004 0.00000 -0.00204 -0.00205 2.21776 A17 2.03600 -0.00001 0.00000 -0.00038 -0.00038 2.03562 A18 1.90160 0.00003 0.00000 -0.00020 -0.00020 1.90140 A19 1.87009 0.00000 0.00000 -0.00166 -0.00166 1.86843 A20 1.54648 0.00000 0.00000 -0.00157 -0.00156 1.54492 A21 1.78822 -0.00002 0.00000 -0.00141 -0.00141 1.78681 A22 2.21639 0.00001 0.00000 0.00143 0.00142 2.21781 A23 1.90133 -0.00002 0.00000 0.00009 0.00009 1.90143 A24 2.03459 0.00002 0.00000 0.00103 0.00102 2.03562 A25 1.92272 0.00000 0.00000 0.00032 0.00032 1.92304 A26 1.88571 -0.00001 0.00000 -0.00051 -0.00051 1.88521 A27 1.96890 0.00000 0.00000 0.00022 0.00022 1.96911 A28 1.83818 0.00000 0.00000 -0.00012 -0.00012 1.83806 A29 1.93689 0.00001 0.00000 0.00029 0.00029 1.93718 A30 1.90602 0.00000 0.00000 -0.00025 -0.00025 1.90577 A31 1.96940 -0.00001 0.00000 -0.00025 -0.00025 1.96915 A32 1.92350 0.00000 0.00000 -0.00040 -0.00040 1.92310 A33 1.88460 0.00001 0.00000 0.00049 0.00049 1.88509 A34 1.93730 0.00000 0.00000 -0.00015 -0.00015 1.93715 A35 1.90535 0.00002 0.00000 0.00041 0.00041 1.90576 A36 1.83817 -0.00001 0.00000 -0.00005 -0.00005 1.83812 A37 2.09668 0.00000 0.00000 -0.00008 -0.00008 2.09660 A38 2.06897 -0.00001 0.00000 -0.00023 -0.00023 2.06874 A39 2.09088 0.00000 0.00000 -0.00001 -0.00001 2.09087 A40 2.06856 0.00001 0.00000 0.00025 0.00024 2.06881 A41 2.09647 -0.00001 0.00000 0.00008 0.00008 2.09654 A42 2.09092 0.00000 0.00000 -0.00007 -0.00007 2.09085 A43 1.84891 -0.00008 0.00000 -0.00076 -0.00076 1.84814 A44 1.84837 0.00010 0.00000 -0.00023 -0.00023 1.84814 A45 1.87225 -0.00002 0.00000 -0.00023 -0.00023 1.87202 A46 1.91332 -0.00002 0.00000 -0.00037 -0.00037 1.91295 A47 1.91813 0.00008 0.00000 0.00028 0.00028 1.91841 A48 1.91261 0.00003 0.00000 0.00035 0.00035 1.91296 A49 1.91853 -0.00006 0.00000 -0.00018 -0.00018 1.91835 A50 1.92817 -0.00001 0.00000 0.00015 0.00015 1.92832 D1 -0.92981 -0.00002 0.00000 -0.00017 -0.00016 -0.92997 D2 3.10940 0.00001 0.00000 0.00066 0.00066 3.11005 D3 1.11129 -0.00002 0.00000 0.00012 0.00013 1.11142 D4 1.11677 -0.00002 0.00000 -0.00055 -0.00055 1.11622 D5 -1.12721 0.00000 0.00000 0.00027 0.00027 -1.12694 D6 -3.12532 -0.00002 0.00000 -0.00026 -0.00026 -3.12558 D7 -3.04412 -0.00002 0.00000 0.00000 0.00000 -3.04412 D8 0.99508 0.00001 0.00000 0.00082 0.00082 0.99590 D9 -1.00302 -0.00002 0.00000 0.00029 0.00029 -1.00273 D10 1.20775 0.00000 0.00000 0.00445 0.00445 1.21221 D11 -0.96878 0.00001 0.00000 0.00515 0.00515 -0.96363 D12 -2.96801 0.00002 0.00000 0.00515 0.00515 -2.96286 D13 3.00084 0.00001 0.00000 0.00466 0.00466 3.00550 D14 0.82430 0.00002 0.00000 0.00535 0.00535 0.82966 D15 -1.17492 0.00003 0.00000 0.00535 0.00535 -1.16957 D16 -0.55552 -0.00001 0.00000 0.00206 0.00206 -0.55346 D17 -2.73206 0.00000 0.00000 0.00276 0.00276 -2.72930 D18 1.55190 0.00000 0.00000 0.00276 0.00276 1.55466 D19 1.74330 -0.00001 0.00000 -0.00142 -0.00142 1.74188 D20 -1.15186 0.00000 0.00000 0.00004 0.00004 -1.15181 D21 -0.09181 -0.00002 0.00000 -0.00237 -0.00237 -0.09418 D22 -2.98697 -0.00001 0.00000 -0.00091 -0.00091 -2.98788 D23 -2.80635 0.00001 0.00000 0.00026 0.00026 -2.80609 D24 0.58167 0.00002 0.00000 0.00172 0.00172 0.58340 D25 -3.11138 0.00001 0.00000 0.00068 0.00068 -3.11070 D26 0.92927 0.00000 0.00000 0.00010 0.00010 0.92937 D27 -1.11153 -0.00002 0.00000 -0.00047 -0.00047 -1.11200 D28 1.12605 0.00001 0.00000 0.00034 0.00033 1.12638 D29 -1.11649 0.00000 0.00000 -0.00025 -0.00025 -1.11674 D30 3.12589 -0.00002 0.00000 -0.00082 -0.00082 3.12508 D31 -0.99722 0.00000 0.00000 0.00066 0.00066 -0.99656 D32 3.04343 0.00000 0.00000 0.00007 0.00007 3.04350 D33 1.00263 -0.00003 0.00000 -0.00050 -0.00050 1.00213 D34 0.95743 0.00001 0.00000 0.00512 0.00512 0.96255 D35 2.95687 0.00000 0.00000 0.00487 0.00487 2.96174 D36 -1.21760 0.00000 0.00000 0.00434 0.00434 -1.21326 D37 -0.83671 0.00003 0.00000 0.00582 0.00582 -0.83089 D38 1.16273 0.00002 0.00000 0.00557 0.00557 1.16830 D39 -3.01174 0.00002 0.00000 0.00504 0.00504 -3.00670 D40 2.72532 0.00001 0.00000 0.00242 0.00242 2.72774 D41 -1.55843 0.00000 0.00000 0.00217 0.00217 -1.55626 D42 0.55029 -0.00001 0.00000 0.00164 0.00164 0.55193 D43 1.15108 0.00001 0.00000 0.00038 0.00038 1.15146 D44 -1.74146 0.00001 0.00000 -0.00074 -0.00074 -1.74220 D45 2.98907 -0.00001 0.00000 -0.00131 -0.00131 2.98776 D46 0.09654 -0.00002 0.00000 -0.00243 -0.00243 0.09411 D47 -0.58534 0.00001 0.00000 0.00215 0.00215 -0.58318 D48 2.80532 0.00001 0.00000 0.00103 0.00103 2.80635 D49 0.00131 -0.00001 0.00000 -0.00090 -0.00090 0.00041 D50 1.77406 -0.00001 0.00000 -0.00371 -0.00371 1.77034 D51 -1.92124 0.00002 0.00000 0.00147 0.00147 -1.91977 D52 -1.76489 -0.00006 0.00000 -0.00500 -0.00500 -1.76989 D53 0.00785 -0.00006 0.00000 -0.00781 -0.00781 0.00005 D54 2.59574 -0.00003 0.00000 -0.00263 -0.00262 2.59312 D55 1.92020 -0.00001 0.00000 0.00019 0.00019 1.92039 D56 -2.59024 -0.00001 0.00000 -0.00262 -0.00262 -2.59286 D57 -0.00235 0.00002 0.00000 0.00256 0.00256 0.00022 D58 2.15789 -0.00003 0.00000 0.00204 0.00204 2.15993 D59 -2.47728 0.00002 0.00000 0.00536 0.00536 -2.47192 D60 0.18521 -0.00003 0.00000 0.00019 0.00019 0.18540 D61 -2.15823 -0.00002 0.00000 -0.00191 -0.00191 -2.16015 D62 -0.18133 -0.00004 0.00000 -0.00441 -0.00441 -0.18574 D63 2.47140 -0.00002 0.00000 0.00035 0.00035 2.47175 D64 0.00437 0.00001 0.00000 -0.00336 -0.00336 0.00100 D65 2.17335 -0.00001 0.00000 -0.00420 -0.00420 2.16915 D66 -2.09118 0.00000 0.00000 -0.00411 -0.00410 -2.09528 D67 -2.16289 0.00000 0.00000 -0.00417 -0.00417 -2.16706 D68 0.00610 -0.00001 0.00000 -0.00501 -0.00501 0.00109 D69 2.02475 -0.00001 0.00000 -0.00491 -0.00491 2.01984 D70 2.10146 0.00000 0.00000 -0.00404 -0.00404 2.09742 D71 -2.01274 -0.00001 0.00000 -0.00488 -0.00488 -2.01762 D72 0.00592 -0.00001 0.00000 -0.00478 -0.00478 0.00114 D73 0.00396 -0.00002 0.00000 -0.00376 -0.00376 0.00020 D74 2.89730 -0.00002 0.00000 -0.00262 -0.00262 2.89469 D75 -2.89204 -0.00001 0.00000 -0.00229 -0.00229 -2.89433 D76 0.00131 -0.00001 0.00000 -0.00115 -0.00115 0.00016 D77 -0.29571 0.00001 0.00000 -0.00293 -0.00293 -0.29864 D78 -2.37121 0.00000 0.00000 -0.00301 -0.00301 -2.37422 D79 1.78957 -0.00003 0.00000 -0.00313 -0.00313 1.78644 D80 0.29424 0.00002 0.00000 0.00453 0.00453 0.29877 D81 2.37020 0.00000 0.00000 0.00414 0.00414 2.37434 D82 -1.79078 -0.00002 0.00000 0.00443 0.00443 -1.78635 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.010799 0.001800 NO RMS Displacement 0.002497 0.001200 NO Predicted change in Energy=-2.113240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184928 0.718378 0.065481 2 6 0 -1.184332 3.450272 0.065114 3 6 0 -3.006419 1.392267 -1.161360 4 1 0 -2.675798 0.740781 -1.958013 5 6 0 -3.006635 2.776179 -1.161349 6 1 0 -2.676273 3.427828 -1.957973 7 1 0 -1.321064 4.528660 0.013180 8 1 0 -1.322177 -0.359950 0.013718 9 6 0 -0.176162 2.862554 -0.899983 10 1 0 -0.346034 3.255189 -1.910667 11 1 0 0.819808 3.223734 -0.612238 12 6 0 -0.175954 1.305437 -0.899193 13 1 0 -0.344620 0.911768 -1.909667 14 1 0 0.819789 0.944821 -0.609949 15 6 0 -1.505863 1.379213 1.237336 16 1 0 -1.969946 0.839619 2.058045 17 6 0 -1.505426 2.789846 1.237157 18 1 0 -1.969052 3.329914 2.057813 19 8 0 -4.071765 0.939961 -0.386451 20 8 0 -4.071899 3.228160 -0.386243 21 6 0 -4.870308 2.083974 -0.117263 22 1 0 -5.168757 2.083846 0.935048 23 1 0 -5.760451 2.084016 -0.771579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731895 0.000000 3 C 2.297192 3.009921 0.000000 4 H 2.513508 3.695789 1.080925 0.000000 5 C 3.009697 2.297694 1.383913 2.210650 0.000000 6 H 3.695889 2.513816 2.210678 2.687047 1.080923 7 H 3.813072 1.088262 3.749257 4.479836 2.700344 8 H 1.088259 3.813062 2.699582 2.632797 3.748799 9 C 2.558754 1.514342 3.200064 3.445218 2.843826 10 H 3.323299 2.155113 3.333105 3.428161 2.805303 11 H 3.279494 2.127605 4.277361 4.493932 3.891464 12 C 1.514353 2.558717 2.843906 2.772933 3.200713 13 H 2.155163 3.323986 2.806424 2.337940 3.335016 14 H 2.127527 3.278642 3.891545 3.752071 4.277784 15 C 1.383093 2.401410 2.829413 3.462167 3.155554 16 H 2.145055 3.377051 3.426990 4.078813 3.897369 17 C 2.401359 1.383094 3.155803 3.972096 2.829602 18 H 3.377034 2.145022 3.897907 4.830109 3.427273 19 O 2.930387 3.852641 1.392848 2.111445 2.259793 20 O 3.851969 2.931057 2.259770 3.256779 1.392789 21 C 3.934498 3.935282 2.245592 3.163606 2.245560 22 H 4.300180 4.301110 3.090132 4.048267 3.090142 23 H 4.847788 4.848461 2.866207 3.567490 2.866097 6 7 8 9 10 6 H 0.000000 7 H 2.633224 0.000000 8 H 4.479777 4.888611 0.000000 9 C 2.772982 2.218237 3.540160 0.000000 10 H 2.337104 2.504715 4.210148 1.097498 0.000000 11 H 3.751698 2.584050 4.221695 1.097818 1.745307 12 C 3.446324 3.540179 2.218276 1.557117 2.203075 13 H 3.430669 4.211020 2.504455 2.203045 2.343422 14 H 4.494990 4.220834 2.584455 2.180306 2.896344 15 C 3.971987 3.384040 2.134402 2.921735 3.843750 16 H 4.829712 4.267498 2.457202 4.007475 4.921660 17 C 3.462190 2.134381 3.384022 2.517856 3.386669 18 H 4.078760 2.457113 4.267537 3.490191 4.288193 19 O 3.256772 4.539254 3.067595 4.374448 4.643768 20 O 2.111391 3.068865 4.538224 3.946436 4.025750 21 C 3.163534 4.311686 4.310355 4.822224 5.005706 22 H 4.048251 4.650989 4.649427 5.375847 5.720909 23 H 3.567284 5.128381 5.127177 5.639760 5.655535 11 12 13 14 15 11 H 0.000000 12 C 2.180309 0.000000 13 H 2.895583 1.097489 0.000000 14 H 2.278914 1.097820 1.745339 0.000000 15 C 3.497417 2.517709 3.386830 3.001635 0.000000 16 H 4.538407 3.490079 4.288313 3.861590 1.086323 17 C 3.002538 2.921465 3.844106 3.496075 1.410633 18 H 3.862407 4.007193 4.922104 4.536877 2.166324 19 O 5.403155 3.946368 4.026486 4.896659 3.068140 20 O 4.896926 4.374742 4.645331 5.402989 3.555159 21 C 5.824214 4.822292 5.006859 5.823883 3.694742 22 H 6.289384 5.375728 5.721754 6.288647 3.742283 23 H 6.680131 5.639954 5.656910 6.680078 4.757521 16 17 18 19 20 16 H 0.000000 17 C 2.166338 0.000000 18 H 2.490295 1.086323 0.000000 19 O 3.225411 3.555879 4.013440 0.000000 20 O 4.012216 3.068279 3.225791 2.288199 0.000000 21 C 3.833077 3.695286 3.834136 1.420880 1.420905 22 H 3.611318 3.742954 3.612672 2.063547 2.063580 23 H 4.891137 4.757989 4.892077 2.075776 2.075755 21 22 23 21 C 0.000000 22 H 1.093814 0.000000 23 H 1.104755 1.806288 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101026 1.365899 0.286285 2 6 0 -1.101852 -1.365996 0.285758 3 6 0 0.754293 0.691907 -0.888713 4 1 0 0.446337 1.343462 -1.694343 5 6 0 0.754387 -0.692005 -0.888768 6 1 0 0.446574 -1.343584 -1.694430 7 1 0 -0.963805 -2.444393 0.237647 8 1 0 -0.962277 2.444217 0.238471 9 6 0 -2.082341 -0.778139 -0.707367 10 1 0 -1.884057 -1.170739 -1.712877 11 1 0 -3.086065 -1.139244 -0.447855 12 6 0 -2.082434 0.778977 -0.706503 13 1 0 -1.885292 1.172682 -1.711795 14 1 0 -3.085909 1.139668 -0.445447 15 6 0 -0.813339 0.704976 1.466693 16 1 0 -0.372548 1.244488 2.300197 17 6 0 -0.813896 -0.705657 1.466429 18 1 0 -0.373654 -1.245807 2.299810 19 8 0 1.797392 1.144079 -0.084032 20 8 0 1.797318 -1.144120 -0.083940 21 6 0 2.587922 -0.000019 0.207519 22 1 0 2.856563 0.000030 1.267831 23 1 0 3.496171 -0.000108 -0.421423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546947 0.9994884 0.9277519 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2833833241 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001454 0.000027 0.000573 Ang= -0.18 deg. 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) = -500.508383891 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 -0.000007395 -0.000012490 -0.000010976 2 6 -0.000006945 0.000010784 -0.000001695 3 6 0.000013619 0.000010225 -0.000004372 4 1 -0.000005119 0.000003956 -0.000003702 5 6 0.000020791 -0.000009370 -0.000016330 6 1 0.000005921 -0.000003018 0.000001243 7 1 -0.000000318 0.000000166 0.000001715 8 1 0.000005268 -0.000001108 0.000006061 9 6 -0.000000176 -0.000007547 -0.000003369 10 1 -0.000000122 -0.000001668 -0.000000917 11 1 0.000000265 -0.000001872 0.000000316 12 6 0.000001117 0.000004622 -0.000004839 13 1 -0.000002388 0.000001979 -0.000000945 14 1 -0.000000491 0.000001150 -0.000002602 15 6 0.000000591 0.000006371 0.000006971 16 1 0.000000389 0.000001305 -0.000000940 17 6 -0.000003466 -0.000003511 -0.000001459 18 1 -0.000001257 0.000000324 -0.000001543 19 8 0.000000605 0.000010596 0.000003821 20 8 -0.000010891 -0.000014100 0.000016380 21 6 -0.000006029 0.000002793 0.000012087 22 1 -0.000001401 0.000003137 0.000004427 23 1 -0.000002569 -0.000002726 0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020791 RMS 0.000006568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020410 RMS 0.000003806 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03805 0.00051 0.00189 0.00294 0.00462 Eigenvalues --- 0.01338 0.01438 0.01496 0.01597 0.02255 Eigenvalues --- 0.02422 0.02514 0.02782 0.03164 0.03516 Eigenvalues --- 0.03632 0.03984 0.04260 0.04648 0.05082 Eigenvalues --- 0.05140 0.05367 0.06884 0.07112 0.07357 Eigenvalues --- 0.07371 0.07833 0.08407 0.09076 0.09502 Eigenvalues --- 0.09965 0.10087 0.10479 0.11046 0.11676 Eigenvalues --- 0.11715 0.12631 0.14484 0.18541 0.18875 Eigenvalues --- 0.23641 0.25297 0.25726 0.25807 0.28465 Eigenvalues --- 0.29324 0.29740 0.30243 0.31293 0.31685 Eigenvalues --- 0.31831 0.32568 0.33719 0.35078 0.35084 Eigenvalues --- 0.35790 0.35868 0.37436 0.38572 0.38950 Eigenvalues --- 0.41362 0.41471 0.43668 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D59 1 -0.56490 -0.55910 -0.17480 0.17176 0.15116 D63 R10 D47 D24 D42 1 -0.15027 0.12363 -0.11895 0.11769 0.11367 RFO step: Lambda0=9.258459173D-10 Lambda=-3.54333438D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049626 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34106 0.00000 0.00000 0.00065 0.00065 4.34172 R2 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R3 2.86171 0.00000 0.00000 0.00000 0.00000 2.86171 R4 2.61367 0.00001 0.00000 -0.00001 -0.00001 2.61366 R5 4.34201 -0.00001 0.00000 -0.00055 -0.00055 4.34146 R6 2.05652 0.00000 0.00000 0.00000 0.00000 2.05651 R7 2.86169 0.00001 0.00000 0.00003 0.00003 2.86172 R8 2.61367 0.00000 0.00000 -0.00001 -0.00001 2.61366 R9 2.04265 0.00000 0.00000 -0.00001 -0.00001 2.04264 R10 2.61522 -0.00002 0.00000 -0.00007 -0.00007 2.61514 R11 2.63210 0.00001 0.00000 -0.00002 -0.00002 2.63208 R12 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R13 2.63199 0.00002 0.00000 0.00014 0.00014 2.63213 R14 2.07397 0.00000 0.00000 -0.00001 -0.00001 2.07396 R15 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R16 2.94252 0.00000 0.00000 0.00000 0.00000 2.94252 R17 2.07395 0.00000 0.00000 0.00001 0.00001 2.07396 R18 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.66571 0.00000 0.00000 0.00001 0.00001 2.66572 R21 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R22 2.68507 0.00000 0.00000 -0.00001 -0.00001 2.68507 R23 2.68512 0.00000 0.00000 -0.00005 -0.00005 2.68507 R24 2.06701 0.00000 0.00000 0.00001 0.00001 2.06702 R25 2.08768 0.00000 0.00000 0.00002 0.00002 2.08770 A1 1.73683 0.00001 0.00000 0.00024 0.00024 1.73707 A2 1.64524 0.00000 0.00000 -0.00028 -0.00028 1.64496 A3 1.69949 0.00000 0.00000 -0.00022 -0.00022 1.69927 A4 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A5 2.07656 0.00000 0.00000 -0.00003 -0.00003 2.07653 A6 2.10495 0.00000 0.00000 0.00014 0.00014 2.10509 A7 1.73716 0.00000 0.00000 -0.00011 -0.00011 1.73705 A8 1.64483 0.00000 0.00000 0.00024 0.00024 1.64507 A9 1.69927 0.00000 0.00000 0.00009 0.00009 1.69936 A10 2.02396 0.00000 0.00000 0.00005 0.00005 2.02401 A11 2.07652 0.00000 0.00000 0.00001 0.00001 2.07652 A12 2.10516 0.00000 0.00000 -0.00015 -0.00015 2.10501 A13 1.54507 0.00000 0.00000 -0.00013 -0.00013 1.54494 A14 1.86865 0.00000 0.00000 -0.00012 -0.00012 1.86853 A15 1.78656 0.00000 0.00000 0.00004 0.00004 1.78660 A16 2.21776 0.00000 0.00000 0.00007 0.00007 2.21783 A17 2.03562 0.00000 0.00000 0.00005 0.00005 2.03566 A18 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A19 1.86843 0.00001 0.00000 0.00016 0.00016 1.86859 A20 1.54492 0.00000 0.00000 0.00017 0.00017 1.54509 A21 1.78681 -0.00001 0.00000 -0.00027 -0.00027 1.78654 A22 2.21781 0.00000 0.00000 -0.00004 -0.00004 2.21778 A23 1.90143 -0.00001 0.00000 -0.00004 -0.00004 1.90139 A24 2.03562 0.00001 0.00000 0.00002 0.00002 2.03564 A25 1.92304 0.00000 0.00000 0.00004 0.00004 1.92308 A26 1.88521 0.00000 0.00000 -0.00008 -0.00008 1.88513 A27 1.96911 0.00000 0.00000 0.00004 0.00004 1.96915 A28 1.83806 0.00000 0.00000 0.00004 0.00004 1.83810 A29 1.93718 0.00000 0.00000 -0.00003 -0.00003 1.93715 A30 1.90577 0.00000 0.00000 -0.00001 -0.00001 1.90576 A31 1.96915 0.00000 0.00000 0.00000 0.00000 1.96914 A32 1.92310 0.00000 0.00000 -0.00004 -0.00004 1.92306 A33 1.88509 0.00000 0.00000 0.00008 0.00008 1.88517 A34 1.93715 0.00000 0.00000 0.00001 0.00001 1.93716 A35 1.90576 0.00000 0.00000 -0.00001 -0.00001 1.90576 A36 1.83812 0.00000 0.00000 -0.00004 -0.00004 1.83808 A37 2.09660 0.00000 0.00000 -0.00005 -0.00005 2.09655 A38 2.06874 0.00000 0.00000 0.00007 0.00007 2.06881 A39 2.09087 0.00000 0.00000 -0.00003 -0.00003 2.09084 A40 2.06881 0.00000 0.00000 -0.00003 -0.00003 2.06878 A41 2.09654 0.00000 0.00000 0.00002 0.00002 2.09657 A42 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A43 1.84814 0.00001 0.00000 0.00002 0.00002 1.84817 A44 1.84814 0.00001 0.00000 0.00002 0.00002 1.84816 A45 1.87202 -0.00001 0.00000 -0.00005 -0.00005 1.87197 A46 1.91295 0.00001 0.00000 0.00003 0.00003 1.91297 A47 1.91841 0.00000 0.00000 -0.00003 -0.00003 1.91838 A48 1.91296 0.00000 0.00000 0.00001 0.00001 1.91298 A49 1.91835 0.00000 0.00000 0.00005 0.00005 1.91840 A50 1.92832 0.00000 0.00000 -0.00001 -0.00001 1.92830 D1 -0.92997 0.00000 0.00000 0.00043 0.00043 -0.92954 D2 3.11005 0.00000 0.00000 0.00043 0.00043 3.11048 D3 1.11142 0.00000 0.00000 0.00046 0.00046 1.11187 D4 1.11622 0.00000 0.00000 0.00041 0.00041 1.11663 D5 -1.12694 0.00000 0.00000 0.00040 0.00040 -1.12654 D6 -3.12558 0.00000 0.00000 0.00043 0.00043 -3.12514 D7 -3.04412 0.00000 0.00000 0.00046 0.00046 -3.04366 D8 0.99590 0.00000 0.00000 0.00045 0.00045 0.99636 D9 -1.00273 0.00000 0.00000 0.00048 0.00048 -1.00225 D10 1.21221 0.00000 0.00000 0.00066 0.00066 1.21287 D11 -0.96363 0.00000 0.00000 0.00068 0.00068 -0.96295 D12 -2.96286 0.00000 0.00000 0.00070 0.00070 -2.96215 D13 3.00550 0.00000 0.00000 0.00078 0.00078 3.00628 D14 0.82966 0.00000 0.00000 0.00080 0.00080 0.83046 D15 -1.16957 0.00000 0.00000 0.00083 0.00083 -1.16874 D16 -0.55346 0.00000 0.00000 0.00107 0.00107 -0.55239 D17 -2.72930 0.00000 0.00000 0.00109 0.00109 -2.72821 D18 1.55466 0.00000 0.00000 0.00111 0.00111 1.55577 D19 1.74188 0.00000 0.00000 0.00014 0.00014 1.74202 D20 -1.15181 0.00000 0.00000 0.00019 0.00019 -1.15162 D21 -0.09418 0.00000 0.00000 0.00000 0.00000 -0.09418 D22 -2.98788 0.00000 0.00000 0.00006 0.00006 -2.98782 D23 -2.80609 0.00000 0.00000 -0.00030 -0.00030 -2.80639 D24 0.58340 0.00000 0.00000 -0.00024 -0.00024 0.58316 D25 -3.11070 0.00000 0.00000 0.00045 0.00045 -3.11024 D26 0.92937 0.00000 0.00000 0.00039 0.00039 0.92977 D27 -1.11200 0.00000 0.00000 0.00035 0.00035 -1.11165 D28 1.12638 0.00000 0.00000 0.00037 0.00037 1.12675 D29 -1.11674 0.00000 0.00000 0.00031 0.00031 -1.11643 D30 3.12508 -0.00001 0.00000 0.00027 0.00027 3.12534 D31 -0.99656 0.00000 0.00000 0.00046 0.00046 -0.99611 D32 3.04350 0.00000 0.00000 0.00040 0.00040 3.04390 D33 1.00213 -0.00001 0.00000 0.00036 0.00036 1.00249 D34 0.96255 0.00000 0.00000 0.00071 0.00071 0.96326 D35 2.96174 0.00000 0.00000 0.00074 0.00074 2.96248 D36 -1.21326 0.00000 0.00000 0.00069 0.00069 -1.21257 D37 -0.83089 0.00000 0.00000 0.00070 0.00070 -0.83019 D38 1.16830 0.00000 0.00000 0.00073 0.00073 1.16903 D39 -3.00670 0.00000 0.00000 0.00068 0.00068 -3.00602 D40 2.72774 0.00000 0.00000 0.00094 0.00094 2.72868 D41 -1.55626 0.00000 0.00000 0.00096 0.00096 -1.55529 D42 0.55193 0.00000 0.00000 0.00092 0.00092 0.55285 D43 1.15146 0.00000 0.00000 0.00022 0.00022 1.15167 D44 -1.74220 0.00000 0.00000 0.00023 0.00023 -1.74197 D45 2.98776 0.00000 0.00000 0.00015 0.00015 2.98791 D46 0.09411 0.00000 0.00000 0.00016 0.00016 0.09427 D47 -0.58318 0.00000 0.00000 -0.00009 -0.00009 -0.58327 D48 2.80635 0.00000 0.00000 -0.00007 -0.00007 2.80628 D49 0.00041 0.00000 0.00000 -0.00055 -0.00055 -0.00015 D50 1.77034 0.00000 0.00000 -0.00021 -0.00021 1.77013 D51 -1.91977 0.00000 0.00000 -0.00030 -0.00030 -1.92007 D52 -1.76989 -0.00001 0.00000 -0.00032 -0.00032 -1.77021 D53 0.00005 0.00000 0.00000 0.00002 0.00002 0.00007 D54 2.59312 0.00000 0.00000 -0.00007 -0.00007 2.59305 D55 1.92039 -0.00001 0.00000 -0.00057 -0.00057 1.91983 D56 -2.59286 0.00000 0.00000 -0.00022 -0.00022 -2.59308 D57 0.00022 0.00000 0.00000 -0.00032 -0.00032 -0.00010 D58 2.15993 0.00000 0.00000 0.00021 0.00021 2.16015 D59 -2.47192 0.00000 0.00000 0.00010 0.00010 -2.47182 D60 0.18540 0.00000 0.00000 0.00033 0.00033 0.18573 D61 -2.16015 0.00000 0.00000 0.00013 0.00013 -2.16002 D62 -0.18574 0.00000 0.00000 0.00017 0.00017 -0.18557 D63 2.47175 0.00000 0.00000 0.00007 0.00007 2.47182 D64 0.00100 0.00000 0.00000 -0.00129 -0.00129 -0.00029 D65 2.16915 0.00000 0.00000 -0.00134 -0.00134 2.16781 D66 -2.09528 0.00000 0.00000 -0.00139 -0.00139 -2.09667 D67 -2.16706 0.00000 0.00000 -0.00136 -0.00136 -2.16841 D68 0.00109 0.00000 0.00000 -0.00141 -0.00141 -0.00032 D69 2.01984 0.00000 0.00000 -0.00145 -0.00145 2.01839 D70 2.09742 0.00000 0.00000 -0.00138 -0.00138 2.09604 D71 -2.01762 0.00000 0.00000 -0.00143 -0.00143 -2.01905 D72 0.00114 0.00000 0.00000 -0.00147 -0.00147 -0.00034 D73 0.00020 0.00000 0.00000 -0.00023 -0.00023 -0.00002 D74 2.89469 0.00000 0.00000 -0.00024 -0.00024 2.89445 D75 -2.89433 0.00000 0.00000 -0.00017 -0.00017 -2.89450 D76 0.00016 0.00000 0.00000 -0.00018 -0.00018 -0.00002 D77 -0.29864 0.00000 0.00000 -0.00022 -0.00022 -0.29886 D78 -2.37422 0.00000 0.00000 -0.00022 -0.00022 -2.37444 D79 1.78644 0.00000 0.00000 -0.00020 -0.00020 1.78624 D80 0.29877 0.00000 0.00000 0.00003 0.00003 0.29880 D81 2.37434 0.00000 0.00000 0.00004 0.00004 2.37437 D82 -1.78635 0.00000 0.00000 0.00006 0.00006 -1.78628 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002312 0.001800 NO RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-1.725352D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184537 0.718265 0.065551 2 6 0 -1.184708 3.450217 0.065020 3 6 0 -3.006548 1.392046 -1.161226 4 1 0 -2.676103 0.740218 -1.957665 5 6 0 -3.006474 2.775920 -1.161583 6 1 0 -2.676004 3.427257 -1.958418 7 1 0 -1.321704 4.528565 0.013003 8 1 0 -1.321452 -0.360114 0.013944 9 6 0 -0.176013 2.862667 -0.899654 10 1 0 -0.345089 3.255722 -1.910300 11 1 0 0.819811 3.223539 -0.611014 12 6 0 -0.176076 1.305552 -0.899518 13 1 0 -0.345504 0.912325 -1.910041 14 1 0 0.819817 0.944651 -0.611151 15 6 0 -1.505667 1.379134 1.237327 16 1 0 -1.969565 0.839442 2.058075 17 6 0 -1.505773 2.789774 1.237058 18 1 0 -1.969770 3.329715 2.057587 19 8 0 -4.071769 0.940175 -0.385913 20 8 0 -4.071748 3.228306 -0.386594 21 6 0 -4.870257 2.084327 -0.117168 22 1 0 -5.168730 2.084641 0.935141 23 1 0 -5.760402 2.084128 -0.771498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731952 0.000000 3 C 2.297538 3.009791 0.000000 4 H 2.513693 3.695890 1.080920 0.000000 5 C 3.009860 2.297403 1.383875 2.210650 0.000000 6 H 3.695884 2.513720 2.210624 2.687039 1.080923 7 H 3.813131 1.088260 3.749035 4.479900 2.699975 8 H 1.088260 3.813125 2.700117 2.633068 3.749116 9 C 2.558750 1.514356 3.200480 3.445958 2.843878 10 H 3.323755 2.155151 3.334331 3.429814 2.806021 11 H 3.278956 2.127558 4.277630 4.494637 3.891522 12 C 1.514351 2.558761 2.843861 2.772979 3.200284 13 H 2.155133 3.323556 2.805710 2.337430 3.333757 14 H 2.127583 3.279205 3.891505 3.751845 4.277502 15 C 1.383088 2.401396 2.829464 3.462096 3.155663 16 H 2.145019 3.377043 3.427040 4.078628 3.897606 17 C 2.401410 1.383091 3.155588 3.971978 2.829448 18 H 3.377050 2.145033 3.897463 4.829766 3.427025 19 O 2.930729 3.852113 1.392837 2.111462 2.259752 20 O 3.852366 2.930563 2.259769 3.256788 1.392864 21 C 3.934977 3.934732 2.245601 3.163601 2.245616 22 H 4.300809 4.300504 3.090222 4.048331 3.090221 23 H 4.848171 4.847982 2.866108 3.567350 2.866158 6 7 8 9 10 6 H 0.000000 7 H 2.633155 0.000000 8 H 4.479865 4.888679 0.000000 9 C 2.773030 2.218280 3.540199 0.000000 10 H 2.337713 2.504596 4.210732 1.097490 0.000000 11 H 3.752028 2.584295 4.221155 1.097819 1.745328 12 C 3.445655 3.540194 2.218275 1.557114 2.203045 13 H 3.429060 4.210494 2.504654 2.203053 2.343397 14 H 4.494354 4.221389 2.584219 2.180298 2.895832 15 C 3.972063 3.384041 2.134381 2.921564 3.843967 16 H 4.829913 4.267514 2.457124 4.007297 4.921924 17 C 3.462209 2.134382 3.384047 2.517759 3.386762 18 H 4.078795 2.457143 4.267508 3.490124 4.288261 19 O 3.256764 4.538561 3.068368 4.374565 4.644745 20 O 2.111472 3.068077 4.538867 3.946349 4.026216 21 C 3.163607 4.310855 4.311206 4.822242 5.006459 22 H 4.048330 4.650022 4.650481 5.375780 5.721491 23 H 3.567392 5.127646 5.127915 5.639853 5.656422 11 12 13 14 15 11 H 0.000000 12 C 2.180297 0.000000 13 H 2.896056 1.097493 0.000000 14 H 2.278888 1.097819 1.745317 0.000000 15 C 3.496576 2.517804 3.386712 3.002253 0.000000 16 H 4.537464 3.490161 4.288220 3.862187 1.086322 17 C 3.001976 2.921637 3.843862 3.496959 1.410640 18 H 3.861925 4.007373 4.921797 4.537894 2.166329 19 O 5.402960 3.946355 4.026015 4.896771 3.067976 20 O 4.896707 4.374510 4.644303 5.403047 3.555465 21 C 5.823964 4.822230 5.006133 5.824072 3.694918 22 H 6.288903 5.375830 5.721266 6.289140 3.742604 23 H 6.680060 5.639793 5.656016 6.680074 4.757642 16 17 18 19 20 16 H 0.000000 17 C 2.166326 0.000000 18 H 2.490273 1.086322 0.000000 19 O 3.225289 3.555193 4.012355 0.000000 20 O 4.012761 3.068027 3.225308 2.288131 0.000000 21 C 3.833463 3.694772 3.833194 1.420877 1.420878 22 H 3.611947 3.742409 3.611570 2.063567 2.063569 23 H 4.891439 4.757531 4.891226 2.075761 2.075776 21 22 23 21 C 0.000000 22 H 1.093819 0.000000 23 H 1.104764 1.806292 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101553 1.365997 0.285927 2 6 0 -1.101291 -1.365955 0.286178 3 6 0 0.754308 0.691934 -0.888851 4 1 0 0.446409 1.343524 -1.694467 5 6 0 0.754283 -0.691941 -0.888816 6 1 0 0.446407 -1.343515 -1.694457 7 1 0 -0.962854 -2.444313 0.238348 8 1 0 -0.963269 2.444366 0.237890 9 6 0 -2.082430 -0.778715 -0.706692 10 1 0 -1.884943 -1.172050 -1.712063 11 1 0 -3.085979 -1.139541 -0.446114 12 6 0 -2.082415 0.778400 -0.706997 13 1 0 -1.884602 1.171347 -1.712459 14 1 0 -3.086045 1.139348 -0.446899 15 6 0 -0.813538 0.705472 1.466471 16 1 0 -0.372957 1.245414 2.299807 17 6 0 -0.813386 -0.705168 1.466607 18 1 0 -0.372669 -1.244859 2.300033 19 8 0 1.797256 1.144063 -0.083970 20 8 0 1.797318 -1.144068 -0.084000 21 6 0 2.587889 0.000016 0.207485 22 1 0 2.856603 0.000011 1.267783 23 1 0 3.496111 0.000061 -0.421512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547134 0.9995200 0.9277785 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2873166173 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000145 -0.000019 -0.000054 Ang= 0.02 deg. 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) = -500.508383901 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000379 -0.000000610 0.000000897 2 6 0.000003571 0.000001299 0.000000503 3 6 -0.000002992 -0.000007348 0.000002172 4 1 -0.000001023 0.000000823 -0.000000503 5 6 -0.000009671 0.000010100 0.000002450 6 1 -0.000000385 0.000000156 0.000000858 7 1 0.000000181 0.000000105 0.000000034 8 1 0.000001444 -0.000000270 0.000000985 9 6 -0.000000546 -0.000002231 -0.000001743 10 1 -0.000001390 -0.000000778 -0.000001386 11 1 0.000000043 -0.000000517 -0.000001847 12 6 0.000000208 0.000002916 -0.000001523 13 1 -0.000000878 0.000000678 -0.000001396 14 1 -0.000000122 0.000000526 -0.000000937 15 6 -0.000000161 0.000000289 -0.000000936 16 1 0.000001120 -0.000000021 0.000000089 17 6 -0.000002091 -0.000001168 -0.000001271 18 1 0.000000962 -0.000000339 -0.000000080 19 8 0.000002019 -0.000007587 0.000000995 20 8 0.000006932 0.000001058 -0.000002534 21 6 0.000000798 0.000002043 0.000000547 22 1 0.000002091 -0.000000454 0.000002056 23 1 0.000000269 0.000001332 0.000002567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010100 RMS 0.000002621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009136 RMS 0.000001403 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03805 0.00064 0.00194 0.00286 0.00459 Eigenvalues --- 0.01338 0.01437 0.01495 0.01598 0.02253 Eigenvalues --- 0.02419 0.02512 0.02774 0.03163 0.03511 Eigenvalues --- 0.03616 0.03983 0.04260 0.04649 0.05072 Eigenvalues --- 0.05140 0.05362 0.06801 0.07112 0.07345 Eigenvalues --- 0.07371 0.07836 0.08407 0.09063 0.09495 Eigenvalues --- 0.09991 0.10110 0.10479 0.11073 0.11677 Eigenvalues --- 0.11715 0.12633 0.14484 0.18544 0.18865 Eigenvalues --- 0.23695 0.25296 0.25726 0.25826 0.28462 Eigenvalues --- 0.29332 0.29740 0.30243 0.31293 0.31685 Eigenvalues --- 0.31837 0.32574 0.33724 0.35078 0.35084 Eigenvalues --- 0.35790 0.35868 0.37474 0.38572 0.38963 Eigenvalues --- 0.41362 0.41480 0.43668 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D63 1 -0.56461 -0.55816 -0.17451 0.17304 -0.15192 D59 R10 D47 D24 D42 1 0.15115 0.12368 -0.11964 0.11777 0.11379 RFO step: Lambda0=8.987460082D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010839 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34172 0.00000 0.00000 -0.00012 -0.00012 4.34160 R2 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R3 2.86171 0.00000 0.00000 0.00001 0.00001 2.86172 R4 2.61366 0.00000 0.00000 0.00001 0.00001 2.61366 R5 4.34146 0.00000 0.00000 0.00011 0.00011 4.34157 R6 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R7 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R8 2.61366 0.00000 0.00000 0.00000 0.00000 2.61366 R9 2.04264 0.00000 0.00000 0.00000 0.00000 2.04265 R10 2.61514 0.00001 0.00000 0.00002 0.00002 2.61517 R11 2.63208 0.00000 0.00000 0.00000 0.00000 2.63208 R12 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R13 2.63213 -0.00001 0.00000 -0.00004 -0.00004 2.63209 R14 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R15 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R16 2.94252 0.00000 0.00000 -0.00001 -0.00001 2.94251 R17 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R18 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.66572 0.00000 0.00000 -0.00001 -0.00001 2.66572 R21 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R22 2.68507 0.00000 0.00000 0.00002 0.00002 2.68509 R23 2.68507 0.00000 0.00000 0.00001 0.00001 2.68508 R24 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R25 2.08770 0.00000 0.00000 -0.00001 -0.00001 2.08770 A1 1.73707 0.00000 0.00000 0.00000 0.00000 1.73707 A2 1.64496 0.00000 0.00000 0.00004 0.00004 1.64500 A3 1.69927 0.00000 0.00000 0.00003 0.00003 1.69930 A4 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A5 2.07653 0.00000 0.00000 -0.00001 -0.00001 2.07652 A6 2.10509 0.00000 0.00000 -0.00002 -0.00002 2.10506 A7 1.73705 0.00000 0.00000 0.00002 0.00002 1.73707 A8 1.64507 0.00000 0.00000 -0.00003 -0.00003 1.64504 A9 1.69936 0.00000 0.00000 -0.00005 -0.00005 1.69931 A10 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A11 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A12 2.10501 0.00000 0.00000 0.00003 0.00003 2.10504 A13 1.54494 0.00000 0.00000 0.00007 0.00007 1.54501 A14 1.86853 0.00000 0.00000 0.00002 0.00002 1.86855 A15 1.78660 0.00000 0.00000 -0.00002 -0.00002 1.78658 A16 2.21783 0.00000 0.00000 -0.00004 -0.00004 2.21780 A17 2.03566 0.00000 0.00000 -0.00002 -0.00002 2.03565 A18 1.90140 0.00000 0.00000 0.00001 0.00001 1.90140 A19 1.86859 0.00000 0.00000 -0.00003 -0.00003 1.86856 A20 1.54509 0.00000 0.00000 -0.00003 -0.00003 1.54505 A21 1.78654 0.00000 0.00000 0.00002 0.00002 1.78656 A22 2.21778 0.00000 0.00000 0.00001 0.00001 2.21779 A23 1.90139 0.00000 0.00000 0.00001 0.00001 1.90140 A24 2.03564 0.00000 0.00000 0.00001 0.00001 2.03565 A25 1.92308 0.00000 0.00000 0.00000 0.00000 1.92308 A26 1.88513 0.00000 0.00000 0.00001 0.00001 1.88514 A27 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A28 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A29 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A30 1.90576 0.00000 0.00000 -0.00001 -0.00001 1.90575 A31 1.96914 0.00000 0.00000 0.00001 0.00001 1.96915 A32 1.92306 0.00000 0.00000 0.00001 0.00001 1.92307 A33 1.88517 0.00000 0.00000 -0.00001 -0.00001 1.88516 A34 1.93716 0.00000 0.00000 -0.00001 -0.00001 1.93715 A35 1.90576 0.00000 0.00000 0.00000 0.00000 1.90575 A36 1.83808 0.00000 0.00000 0.00001 0.00001 1.83809 A37 2.09655 0.00000 0.00000 0.00001 0.00001 2.09655 A38 2.06881 0.00000 0.00000 -0.00001 -0.00001 2.06880 A39 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A40 2.06878 0.00000 0.00000 0.00001 0.00001 2.06879 A41 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09656 A42 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A43 1.84817 -0.00001 0.00000 0.00001 0.00001 1.84818 A44 1.84816 0.00000 0.00000 0.00003 0.00003 1.84818 A45 1.87197 0.00000 0.00000 0.00002 0.00002 1.87199 A46 1.91297 0.00000 0.00000 -0.00001 -0.00001 1.91296 A47 1.91838 0.00000 0.00000 0.00001 0.00001 1.91839 A48 1.91298 0.00000 0.00000 -0.00001 -0.00001 1.91297 A49 1.91840 0.00000 0.00000 -0.00001 -0.00001 1.91839 A50 1.92830 0.00000 0.00000 0.00000 0.00000 1.92831 D1 -0.92954 0.00000 0.00000 -0.00010 -0.00010 -0.92964 D2 3.11048 0.00000 0.00000 -0.00009 -0.00009 3.11039 D3 1.11187 0.00000 0.00000 -0.00010 -0.00010 1.11177 D4 1.11663 0.00000 0.00000 -0.00009 -0.00009 1.11654 D5 -1.12654 0.00000 0.00000 -0.00008 -0.00008 -1.12662 D6 -3.12514 0.00000 0.00000 -0.00009 -0.00009 -3.12523 D7 -3.04366 0.00000 0.00000 -0.00010 -0.00010 -3.04376 D8 0.99636 0.00000 0.00000 -0.00009 -0.00009 0.99627 D9 -1.00225 0.00000 0.00000 -0.00010 -0.00010 -1.00235 D10 1.21287 0.00000 0.00000 -0.00009 -0.00009 1.21277 D11 -0.96295 0.00000 0.00000 -0.00009 -0.00009 -0.96304 D12 -2.96215 0.00000 0.00000 -0.00010 -0.00010 -2.96225 D13 3.00628 0.00000 0.00000 -0.00007 -0.00007 3.00621 D14 0.83046 0.00000 0.00000 -0.00007 -0.00007 0.83040 D15 -1.16874 0.00000 0.00000 -0.00008 -0.00008 -1.16882 D16 -0.55239 0.00000 0.00000 -0.00015 -0.00015 -0.55254 D17 -2.72821 0.00000 0.00000 -0.00014 -0.00014 -2.72836 D18 1.55577 0.00000 0.00000 -0.00015 -0.00015 1.55562 D19 1.74202 0.00000 0.00000 -0.00002 -0.00002 1.74200 D20 -1.15162 0.00000 0.00000 -0.00003 -0.00003 -1.15165 D21 -0.09418 0.00000 0.00000 -0.00003 -0.00003 -0.09422 D22 -2.98782 0.00000 0.00000 -0.00005 -0.00005 -2.98787 D23 -2.80639 0.00000 0.00000 0.00004 0.00004 -2.80634 D24 0.58316 0.00000 0.00000 0.00003 0.00003 0.58319 D25 -3.11024 0.00000 0.00000 -0.00009 -0.00009 -3.11034 D26 0.92977 0.00000 0.00000 -0.00008 -0.00008 0.92968 D27 -1.11165 0.00000 0.00000 -0.00008 -0.00008 -1.11173 D28 1.12675 0.00000 0.00000 -0.00009 -0.00009 1.12666 D29 -1.11643 0.00000 0.00000 -0.00008 -0.00008 -1.11651 D30 3.12534 0.00000 0.00000 -0.00008 -0.00008 3.12526 D31 -0.99611 0.00000 0.00000 -0.00011 -0.00011 -0.99621 D32 3.04390 0.00000 0.00000 -0.00010 -0.00010 3.04381 D33 1.00249 0.00000 0.00000 -0.00010 -0.00010 1.00239 D34 0.96326 0.00000 0.00000 -0.00009 -0.00009 0.96317 D35 2.96248 0.00000 0.00000 -0.00009 -0.00009 2.96239 D36 -1.21257 0.00000 0.00000 -0.00009 -0.00009 -1.21266 D37 -0.83019 0.00000 0.00000 -0.00010 -0.00010 -0.83029 D38 1.16903 0.00000 0.00000 -0.00010 -0.00010 1.16893 D39 -3.00602 0.00000 0.00000 -0.00010 -0.00010 -3.00612 D40 2.72868 0.00000 0.00000 -0.00016 -0.00016 2.72852 D41 -1.55529 0.00000 0.00000 -0.00016 -0.00016 -1.55545 D42 0.55285 0.00000 0.00000 -0.00016 -0.00016 0.55269 D43 1.15167 0.00000 0.00000 -0.00001 -0.00001 1.15166 D44 -1.74197 0.00000 0.00000 -0.00002 -0.00002 -1.74199 D45 2.98791 0.00000 0.00000 -0.00002 -0.00002 2.98789 D46 0.09427 0.00000 0.00000 -0.00003 -0.00003 0.09424 D47 -0.58327 0.00000 0.00000 0.00005 0.00005 -0.58322 D48 2.80628 0.00000 0.00000 0.00003 0.00003 2.80631 D49 -0.00015 0.00000 0.00000 0.00011 0.00011 -0.00003 D50 1.77013 0.00000 0.00000 0.00005 0.00005 1.77018 D51 -1.92007 0.00000 0.00000 0.00010 0.00010 -1.91997 D52 -1.77021 0.00000 0.00000 0.00002 0.00002 -1.77019 D53 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D54 2.59305 0.00000 0.00000 0.00001 0.00001 2.59306 D55 1.91983 0.00000 0.00000 0.00011 0.00011 1.91993 D56 -2.59308 0.00000 0.00000 0.00004 0.00004 -2.59304 D57 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D58 2.16015 0.00000 0.00000 -0.00019 -0.00019 2.15996 D59 -2.47182 0.00000 0.00000 -0.00012 -0.00012 -2.47194 D60 0.18573 0.00000 0.00000 -0.00020 -0.00020 0.18552 D61 -2.16002 0.00000 0.00000 0.00007 0.00007 -2.15994 D62 -0.18557 0.00000 0.00000 0.00006 0.00006 -0.18551 D63 2.47182 0.00000 0.00000 0.00010 0.00010 2.47192 D64 -0.00029 0.00000 0.00000 0.00019 0.00019 -0.00010 D65 2.16781 0.00000 0.00000 0.00020 0.00020 2.16801 D66 -2.09667 0.00000 0.00000 0.00021 0.00021 -2.09646 D67 -2.16841 0.00000 0.00000 0.00020 0.00020 -2.16822 D68 -0.00032 0.00000 0.00000 0.00020 0.00020 -0.00011 D69 2.01839 0.00000 0.00000 0.00021 0.00021 2.01860 D70 2.09604 0.00000 0.00000 0.00021 0.00021 2.09625 D71 -2.01905 0.00000 0.00000 0.00021 0.00021 -2.01884 D72 -0.00034 0.00000 0.00000 0.00022 0.00022 -0.00012 D73 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D74 2.89445 0.00000 0.00000 0.00003 0.00003 2.89447 D75 -2.89450 0.00000 0.00000 0.00000 0.00000 -2.89450 D76 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 -0.29886 0.00000 0.00000 0.00024 0.00024 -0.29862 D78 -2.37444 0.00000 0.00000 0.00024 0.00024 -2.37420 D79 1.78624 0.00000 0.00000 0.00024 0.00024 1.78648 D80 0.29880 0.00000 0.00000 -0.00018 -0.00018 0.29862 D81 2.37437 0.00000 0.00000 -0.00019 -0.00019 2.37419 D82 -1.78628 0.00000 0.00000 -0.00020 -0.00020 -1.78648 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.592740D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2975 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5144 -DE/DX = 0.0 ! ! R4 R(1,15) 1.3831 -DE/DX = 0.0 ! ! R5 R(2,5) 2.2974 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0883 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5144 -DE/DX = 0.0 ! ! R8 R(2,17) 1.3831 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0809 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3839 -DE/DX = 0.0 ! ! R11 R(3,19) 1.3928 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0809 -DE/DX = 0.0 ! ! R13 R(5,20) 1.3929 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0975 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0978 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5571 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0975 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0978 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0863 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4106 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0863 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4209 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4209 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0938 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1048 -DE/DX = 0.0 ! ! A1 A(3,1,8) 99.5267 -DE/DX = 0.0 ! ! A2 A(3,1,12) 94.2493 -DE/DX = 0.0 ! ! A3 A(3,1,15) 97.361 -DE/DX = 0.0 ! ! A4 A(8,1,12) 115.9671 -DE/DX = 0.0 ! ! A5 A(8,1,15) 118.9763 -DE/DX = 0.0 ! ! A6 A(12,1,15) 120.6125 -DE/DX = 0.0 ! ! A7 A(5,2,7) 99.5256 -DE/DX = 0.0 ! ! A8 A(5,2,9) 94.2553 -DE/DX = 0.0 ! ! A9 A(5,2,17) 97.3661 -DE/DX = 0.0 ! ! A10 A(7,2,9) 115.9671 -DE/DX = 0.0 ! ! A11 A(7,2,17) 118.9761 -DE/DX = 0.0 ! ! A12 A(9,2,17) 120.6084 -DE/DX = 0.0 ! ! A13 A(1,3,4) 88.5184 -DE/DX = 0.0 ! ! A14 A(1,3,5) 107.0591 -DE/DX = 0.0 ! ! A15 A(1,3,19) 102.3647 -DE/DX = 0.0 ! ! A16 A(4,3,5) 127.0724 -DE/DX = 0.0 ! ! A17 A(4,3,19) 116.635 -DE/DX = 0.0 ! ! A18 A(5,3,19) 108.9419 -DE/DX = 0.0 ! ! A19 A(2,5,3) 107.0621 -DE/DX = 0.0 ! ! A20 A(2,5,6) 88.527 -DE/DX = 0.0 ! ! A21 A(2,5,20) 102.3613 -DE/DX = 0.0 ! ! A22 A(3,5,6) 127.0693 -DE/DX = 0.0 ! ! A23 A(3,5,20) 108.9416 -DE/DX = 0.0 ! ! A24 A(6,5,20) 116.6335 -DE/DX = 0.0 ! ! A25 A(2,9,10) 110.1844 -DE/DX = 0.0 ! ! A26 A(2,9,11) 108.0099 -DE/DX = 0.0 ! ! A27 A(2,9,12) 112.8242 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.3155 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.9906 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.1917 -DE/DX = 0.0 ! ! A31 A(1,12,9) 112.8237 -DE/DX = 0.0 ! ! A32 A(1,12,13) 110.1832 -DE/DX = 0.0 ! ! A33 A(1,12,14) 108.0122 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.991 -DE/DX = 0.0 ! ! A35 A(9,12,14) 109.1918 -DE/DX = 0.0 ! ! A36 A(13,12,14) 105.3143 -DE/DX = 0.0 ! ! A37 A(1,15,16) 120.1233 -DE/DX = 0.0 ! ! A38 A(1,15,17) 118.5338 -DE/DX = 0.0 ! ! A39 A(16,15,17) 119.7964 -DE/DX = 0.0 ! ! A40 A(2,17,15) 118.5324 -DE/DX = 0.0 ! ! A41 A(2,17,18) 120.1244 -DE/DX = 0.0 ! ! A42 A(15,17,18) 119.7967 -DE/DX = 0.0 ! ! A43 A(3,19,21) 105.8922 -DE/DX = 0.0 ! ! A44 A(5,20,21) 105.8917 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2558 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.6053 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.9151 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.6054 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.9162 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.4837 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -53.2587 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.2174 -DE/DX = 0.0 ! ! D3 D(8,1,3,19) 63.7056 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 63.9782 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -64.5457 -DE/DX = 0.0 ! ! D6 D(12,1,3,19) -179.0575 -DE/DX = 0.0 ! ! D7 D(15,1,3,4) -174.3889 -DE/DX = 0.0 ! ! D8 D(15,1,3,5) 57.0872 -DE/DX = 0.0 ! ! D9 D(15,1,3,19) -57.4246 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 69.4921 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -55.1732 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -169.7189 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) 172.2472 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 47.582 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -66.9638 -DE/DX = 0.0 ! ! D16 D(15,1,12,9) -31.6499 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) -156.3151 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) 89.1391 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) 99.8104 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -65.9831 -DE/DX = 0.0 ! ! D21 D(8,1,15,16) -5.3962 -DE/DX = 0.0 ! ! D22 D(8,1,15,17) -171.1896 -DE/DX = 0.0 ! ! D23 D(12,1,15,16) -160.7941 -DE/DX = 0.0 ! ! D24 D(12,1,15,17) 33.4124 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -178.2039 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 53.2716 -DE/DX = 0.0 ! ! D27 D(7,2,5,20) -63.6928 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 64.558 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -63.9665 -DE/DX = 0.0 ! ! D30 D(9,2,5,20) 179.069 -DE/DX = 0.0 ! ! D31 D(17,2,5,3) -57.0727 -DE/DX = 0.0 ! ! D32 D(17,2,5,6) 174.4028 -DE/DX = 0.0 ! ! D33 D(17,2,5,20) 57.4383 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 55.1909 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 169.7374 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -69.475 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -47.5662 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 66.9803 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) -172.232 -DE/DX = 0.0 ! ! D40 D(17,2,9,10) 156.3419 -DE/DX = 0.0 ! ! D41 D(17,2,9,11) -89.1116 -DE/DX = 0.0 ! ! D42 D(17,2,9,12) 31.676 -DE/DX = 0.0 ! ! D43 D(5,2,17,15) 65.986 -DE/DX = 0.0 ! ! D44 D(5,2,17,18) -99.8073 -DE/DX = 0.0 ! ! D45 D(7,2,17,15) 171.1944 -DE/DX = 0.0 ! ! D46 D(7,2,17,18) 5.4011 -DE/DX = 0.0 ! ! D47 D(9,2,17,15) -33.4189 -DE/DX = 0.0 ! ! D48 D(9,2,17,18) 160.7878 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) -0.0084 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) 101.4211 -DE/DX = 0.0 ! ! D51 D(1,3,5,20) -110.0121 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) -101.4253 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) 0.0042 -DE/DX = 0.0 ! ! D54 D(4,3,5,20) 148.571 -DE/DX = 0.0 ! ! D55 D(19,3,5,2) 109.998 -DE/DX = 0.0 ! ! D56 D(19,3,5,6) -148.5725 -DE/DX = 0.0 ! ! D57 D(19,3,5,20) -0.0057 -DE/DX = 0.0 ! ! D58 D(1,3,19,21) 123.7672 -DE/DX = 0.0 ! ! D59 D(4,3,19,21) -141.6251 -DE/DX = 0.0 ! ! D60 D(5,3,19,21) 10.6413 -DE/DX = 0.0 ! ! D61 D(2,5,20,21) -123.7598 -DE/DX = 0.0 ! ! D62 D(3,5,20,21) -10.6323 -DE/DX = 0.0 ! ! D63 D(6,5,20,21) 141.6248 -DE/DX = 0.0 ! ! D64 D(2,9,12,1) -0.0166 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 124.2062 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -120.1303 -DE/DX = 0.0 ! ! D67 D(10,9,12,1) -124.241 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) -0.0182 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 115.6453 -DE/DX = 0.0 ! ! D70 D(11,9,12,1) 120.0943 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -115.6828 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) -0.0193 -DE/DX = 0.0 ! ! D73 D(1,15,17,2) -0.0014 -DE/DX = 0.0 ! ! D74 D(1,15,17,18) 165.8397 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -165.8425 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0014 -DE/DX = 0.0 ! ! D77 D(3,19,21,20) -17.1233 -DE/DX = 0.0 ! ! D78 D(3,19,21,22) -136.0453 -DE/DX = 0.0 ! ! D79 D(3,19,21,23) 102.3437 -DE/DX = 0.0 ! ! D80 D(5,20,21,19) 17.1198 -DE/DX = 0.0 ! ! D81 D(5,20,21,22) 136.0416 -DE/DX = 0.0 ! ! D82 D(5,20,21,23) -102.3466 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184537 0.718265 0.065551 2 6 0 -1.184708 3.450217 0.065020 3 6 0 -3.006548 1.392046 -1.161226 4 1 0 -2.676103 0.740218 -1.957665 5 6 0 -3.006474 2.775920 -1.161583 6 1 0 -2.676004 3.427257 -1.958418 7 1 0 -1.321704 4.528565 0.013003 8 1 0 -1.321452 -0.360114 0.013944 9 6 0 -0.176013 2.862667 -0.899654 10 1 0 -0.345089 3.255722 -1.910300 11 1 0 0.819811 3.223539 -0.611014 12 6 0 -0.176076 1.305552 -0.899518 13 1 0 -0.345504 0.912325 -1.910041 14 1 0 0.819817 0.944651 -0.611151 15 6 0 -1.505667 1.379134 1.237327 16 1 0 -1.969565 0.839442 2.058075 17 6 0 -1.505773 2.789774 1.237058 18 1 0 -1.969770 3.329715 2.057587 19 8 0 -4.071769 0.940175 -0.385913 20 8 0 -4.071748 3.228306 -0.386594 21 6 0 -4.870257 2.084327 -0.117168 22 1 0 -5.168730 2.084641 0.935141 23 1 0 -5.760402 2.084128 -0.771498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731952 0.000000 3 C 2.297538 3.009791 0.000000 4 H 2.513693 3.695890 1.080920 0.000000 5 C 3.009860 2.297403 1.383875 2.210650 0.000000 6 H 3.695884 2.513720 2.210624 2.687039 1.080923 7 H 3.813131 1.088260 3.749035 4.479900 2.699975 8 H 1.088260 3.813125 2.700117 2.633068 3.749116 9 C 2.558750 1.514356 3.200480 3.445958 2.843878 10 H 3.323755 2.155151 3.334331 3.429814 2.806021 11 H 3.278956 2.127558 4.277630 4.494637 3.891522 12 C 1.514351 2.558761 2.843861 2.772979 3.200284 13 H 2.155133 3.323556 2.805710 2.337430 3.333757 14 H 2.127583 3.279205 3.891505 3.751845 4.277502 15 C 1.383088 2.401396 2.829464 3.462096 3.155663 16 H 2.145019 3.377043 3.427040 4.078628 3.897606 17 C 2.401410 1.383091 3.155588 3.971978 2.829448 18 H 3.377050 2.145033 3.897463 4.829766 3.427025 19 O 2.930729 3.852113 1.392837 2.111462 2.259752 20 O 3.852366 2.930563 2.259769 3.256788 1.392864 21 C 3.934977 3.934732 2.245601 3.163601 2.245616 22 H 4.300809 4.300504 3.090222 4.048331 3.090221 23 H 4.848171 4.847982 2.866108 3.567350 2.866158 6 7 8 9 10 6 H 0.000000 7 H 2.633155 0.000000 8 H 4.479865 4.888679 0.000000 9 C 2.773030 2.218280 3.540199 0.000000 10 H 2.337713 2.504596 4.210732 1.097490 0.000000 11 H 3.752028 2.584295 4.221155 1.097819 1.745328 12 C 3.445655 3.540194 2.218275 1.557114 2.203045 13 H 3.429060 4.210494 2.504654 2.203053 2.343397 14 H 4.494354 4.221389 2.584219 2.180298 2.895832 15 C 3.972063 3.384041 2.134381 2.921564 3.843967 16 H 4.829913 4.267514 2.457124 4.007297 4.921924 17 C 3.462209 2.134382 3.384047 2.517759 3.386762 18 H 4.078795 2.457143 4.267508 3.490124 4.288261 19 O 3.256764 4.538561 3.068368 4.374565 4.644745 20 O 2.111472 3.068077 4.538867 3.946349 4.026216 21 C 3.163607 4.310855 4.311206 4.822242 5.006459 22 H 4.048330 4.650022 4.650481 5.375780 5.721491 23 H 3.567392 5.127646 5.127915 5.639853 5.656422 11 12 13 14 15 11 H 0.000000 12 C 2.180297 0.000000 13 H 2.896056 1.097493 0.000000 14 H 2.278888 1.097819 1.745317 0.000000 15 C 3.496576 2.517804 3.386712 3.002253 0.000000 16 H 4.537464 3.490161 4.288220 3.862187 1.086322 17 C 3.001976 2.921637 3.843862 3.496959 1.410640 18 H 3.861925 4.007373 4.921797 4.537894 2.166329 19 O 5.402960 3.946355 4.026015 4.896771 3.067976 20 O 4.896707 4.374510 4.644303 5.403047 3.555465 21 C 5.823964 4.822230 5.006133 5.824072 3.694918 22 H 6.288903 5.375830 5.721266 6.289140 3.742604 23 H 6.680060 5.639793 5.656016 6.680074 4.757642 16 17 18 19 20 16 H 0.000000 17 C 2.166326 0.000000 18 H 2.490273 1.086322 0.000000 19 O 3.225289 3.555193 4.012355 0.000000 20 O 4.012761 3.068027 3.225308 2.288131 0.000000 21 C 3.833463 3.694772 3.833194 1.420877 1.420878 22 H 3.611947 3.742409 3.611570 2.063567 2.063569 23 H 4.891439 4.757531 4.891226 2.075761 2.075776 21 22 23 21 C 0.000000 22 H 1.093819 0.000000 23 H 1.104764 1.806292 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101553 1.365997 0.285927 2 6 0 -1.101291 -1.365955 0.286178 3 6 0 0.754308 0.691934 -0.888851 4 1 0 0.446409 1.343524 -1.694467 5 6 0 0.754283 -0.691941 -0.888816 6 1 0 0.446407 -1.343515 -1.694457 7 1 0 -0.962854 -2.444313 0.238348 8 1 0 -0.963269 2.444366 0.237890 9 6 0 -2.082430 -0.778715 -0.706692 10 1 0 -1.884943 -1.172050 -1.712063 11 1 0 -3.085979 -1.139541 -0.446114 12 6 0 -2.082415 0.778400 -0.706997 13 1 0 -1.884602 1.171347 -1.712459 14 1 0 -3.086045 1.139348 -0.446899 15 6 0 -0.813538 0.705472 1.466471 16 1 0 -0.372957 1.245414 2.299807 17 6 0 -0.813386 -0.705168 1.466607 18 1 0 -0.372669 -1.244859 2.300033 19 8 0 1.797256 1.144063 -0.083970 20 8 0 1.797318 -1.144068 -0.084000 21 6 0 2.587889 0.000016 0.207485 22 1 0 2.856603 0.000011 1.267783 23 1 0 3.496111 0.000061 -0.421512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547134 0.9995200 0.9277785 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16865 -19.16864 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32862 -0.32225 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19093 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08098 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13047 0.13363 0.14442 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21186 0.24221 0.24229 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37445 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68525 0.71908 0.73181 0.73724 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80003 0.81203 0.82548 Alpha virt. eigenvalues -- 0.83239 0.83401 0.84292 0.84680 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88587 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00717 Alpha virt. eigenvalues -- 1.03543 1.05394 1.10861 1.10925 1.12781 Alpha virt. eigenvalues -- 1.13931 1.17505 1.18894 1.24360 1.26857 Alpha virt. eigenvalues -- 1.29163 1.29974 1.35118 1.35530 1.39204 Alpha virt. eigenvalues -- 1.41892 1.43947 1.46726 1.52502 1.53454 Alpha virt. eigenvalues -- 1.58713 1.61228 1.63176 1.67227 1.69165 Alpha virt. eigenvalues -- 1.69286 1.72603 1.75014 1.82864 1.84219 Alpha virt. eigenvalues -- 1.84838 1.87497 1.87889 1.89309 1.89465 Alpha virt. eigenvalues -- 1.92899 1.92919 1.94404 1.94935 1.96434 Alpha virt. eigenvalues -- 1.97911 2.00676 2.00979 2.04418 2.04461 Alpha virt. eigenvalues -- 2.05551 2.08377 2.10160 2.14052 2.17035 Alpha virt. eigenvalues -- 2.17829 2.24472 2.24962 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29989 2.32020 2.33737 2.36658 2.37549 Alpha virt. eigenvalues -- 2.38344 2.41930 2.42924 2.45240 2.45487 Alpha virt. eigenvalues -- 2.47735 2.48475 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55442 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62667 2.65630 2.70683 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74492 2.76871 2.77476 2.77827 Alpha virt. eigenvalues -- 2.78803 2.85035 2.86851 2.89115 2.92682 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05993 3.08746 3.13859 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25492 3.27215 3.28326 Alpha virt. eigenvalues -- 3.33203 3.35736 3.40857 3.41619 3.46805 Alpha virt. eigenvalues -- 3.54319 3.64620 3.76095 4.06088 4.19340 Alpha virt. eigenvalues -- 4.25305 4.38481 4.40767 4.48631 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78008 5.04297 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16865 -19.16864 -10.28695 -10.23783 -10.23722 1 1 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00026 2 2S -0.00013 -0.00003 0.00008 -0.00039 -0.00096 3 2PX 0.00004 0.00003 0.00004 -0.00007 -0.00005 4 2PY 0.00000 0.00001 -0.00003 0.00005 0.00012 5 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 6 3S 0.00106 0.00009 -0.00055 0.00139 0.00430 7 3PX -0.00012 -0.00012 -0.00021 0.00081 0.00127 8 3PY -0.00042 -0.00001 0.00039 -0.00029 -0.00142 9 3PZ -0.00031 -0.00019 -0.00034 -0.00002 0.00039 10 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 11 4YY 0.00000 -0.00002 0.00004 -0.00022 -0.00034 12 4ZZ 0.00000 0.00000 0.00002 -0.00011 -0.00023 13 4XY 0.00001 0.00000 0.00002 -0.00007 -0.00012 14 4XZ 0.00002 0.00000 -0.00002 -0.00009 -0.00010 15 4YZ 0.00001 0.00001 0.00001 0.00000 0.00001 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00026 17 2S 0.00005 -0.00013 0.00008 -0.00039 0.00096 18 2PX 0.00000 0.00005 0.00004 -0.00007 0.00005 19 2PY -0.00001 -0.00001 0.00003 -0.00005 0.00012 20 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 21 3S -0.00051 0.00093 -0.00056 0.00139 -0.00430 22 3PX -0.00004 -0.00017 -0.00021 0.00081 -0.00127 23 3PY -0.00022 0.00036 -0.00039 0.00029 -0.00142 24 3PZ 0.00001 -0.00037 -0.00034 -0.00002 -0.00039 25 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00004 -0.00022 0.00034 27 4ZZ 0.00000 0.00000 0.00002 -0.00011 0.00023 28 4XY 0.00000 -0.00001 -0.00002 0.00007 -0.00012 29 4XZ -0.00001 0.00001 -0.00002 -0.00009 0.00010 30 4YZ 0.00000 -0.00002 -0.00001 0.00000 0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70200 0.70244 32 2S 0.00025 0.00015 -0.00039 0.03458 0.03560 33 2PX 0.00025 0.00003 0.00006 0.00042 0.00030 34 2PY 0.00015 0.00007 0.00014 0.00030 -0.00003 35 2PZ 0.00021 0.00004 0.00002 0.00050 0.00057 36 3S -0.00201 -0.00042 0.00104 -0.00727 -0.01921 37 3PX -0.00118 0.00022 0.00088 0.00004 0.00020 38 3PY -0.00070 -0.00020 -0.00051 -0.00050 0.00479 39 3PZ -0.00108 0.00016 0.00072 -0.00064 -0.00250 40 4XX 0.00010 0.00001 0.00012 -0.00635 -0.00607 41 4YY 0.00012 -0.00008 -0.00003 -0.00639 -0.00577 42 4ZZ 0.00007 -0.00003 -0.00005 -0.00628 -0.00598 43 4XY 0.00005 0.00005 -0.00004 0.00009 -0.00007 44 4XZ 0.00008 0.00000 0.00017 0.00021 0.00023 45 4YZ 0.00004 0.00005 0.00001 -0.00011 -0.00009 46 4 H 1S 0.00005 0.00010 0.00006 -0.00031 -0.00014 47 2S -0.00005 0.00011 0.00031 0.00156 0.00077 48 3PX 0.00001 -0.00002 -0.00004 -0.00005 -0.00013 49 3PY 0.00005 0.00000 0.00000 0.00005 0.00002 50 3PZ -0.00001 0.00002 0.00000 -0.00007 -0.00018 51 5 C 1S -0.00001 0.00000 -0.00012 0.70209 -0.70235 52 2S -0.00001 0.00029 -0.00039 0.03458 -0.03560 53 2PX -0.00012 0.00023 0.00006 0.00042 -0.00030 54 2PY 0.00003 -0.00016 -0.00014 -0.00030 -0.00004 55 2PZ -0.00008 0.00020 0.00002 0.00050 -0.00057 56 3S 0.00075 -0.00191 0.00104 -0.00727 0.01921 57 3PX 0.00083 -0.00087 0.00088 0.00004 -0.00020 58 3PY -0.00022 0.00069 0.00051 0.00050 0.00479 59 3PZ 0.00073 -0.00081 0.00072 -0.00064 0.00250 60 4XX -0.00005 0.00009 0.00012 -0.00635 0.00607 61 4YY -0.00014 0.00006 -0.00003 -0.00639 0.00577 62 4ZZ -0.00007 0.00004 -0.00005 -0.00628 0.00598 63 4XY -0.00001 -0.00007 0.00004 -0.00009 -0.00007 64 4XZ -0.00004 0.00007 0.00017 0.00021 -0.00023 65 4YZ -0.00002 -0.00007 -0.00001 0.00011 -0.00009 66 6 H 1S 0.00006 0.00010 0.00006 -0.00031 0.00014 67 2S 0.00012 0.00002 0.00031 0.00156 -0.00077 68 3PX -0.00003 0.00000 -0.00004 -0.00005 0.00013 69 3PY 0.00003 -0.00004 0.00000 -0.00005 0.00002 70 3PZ 0.00002 0.00000 0.00000 -0.00007 0.00018 71 7 H 1S 0.00000 0.00000 -0.00001 -0.00005 0.00007 72 2S -0.00003 0.00006 -0.00013 -0.00008 0.00002 73 3PX 0.00000 0.00002 0.00002 -0.00006 0.00011 74 3PY 0.00001 0.00000 -0.00001 0.00004 -0.00004 75 3PZ 0.00000 0.00002 0.00002 0.00000 -0.00001 76 8 H 1S 0.00000 0.00000 -0.00001 -0.00004 -0.00007 77 2S 0.00007 0.00001 -0.00013 -0.00008 -0.00002 78 3PX 0.00002 0.00001 0.00002 -0.00006 -0.00011 79 3PY 0.00000 -0.00001 0.00001 -0.00004 -0.00004 80 3PZ 0.00002 0.00001 0.00002 0.00000 0.00001 81 9 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00006 82 2S -0.00007 0.00012 -0.00004 -0.00009 0.00009 83 2PX -0.00002 0.00000 -0.00004 -0.00011 0.00014 84 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00002 85 2PZ 0.00001 -0.00003 0.00001 0.00004 0.00002 86 3S 0.00055 -0.00090 -0.00002 0.00023 0.00042 87 3PX 0.00033 -0.00042 0.00023 0.00036 -0.00049 88 3PY 0.00019 -0.00001 0.00020 -0.00005 0.00021 89 3PZ 0.00006 -0.00018 0.00006 -0.00031 0.00054 90 4XX -0.00002 0.00001 -0.00003 -0.00008 0.00009 91 4YY -0.00001 0.00003 -0.00004 -0.00005 0.00005 92 4ZZ -0.00001 0.00003 -0.00003 -0.00002 0.00005 93 4XY 0.00000 0.00001 -0.00001 -0.00005 0.00000 94 4XZ 0.00001 -0.00003 0.00002 -0.00002 0.00000 95 4YZ 0.00000 0.00001 0.00001 -0.00001 0.00005 96 10 H 1S -0.00004 0.00006 -0.00002 -0.00004 0.00006 97 2S 0.00001 -0.00002 0.00008 -0.00039 0.00028 98 3PX -0.00001 0.00001 -0.00002 -0.00004 0.00003 99 3PY 0.00000 0.00000 -0.00001 -0.00001 -0.00002 100 3PZ 0.00000 -0.00001 0.00001 -0.00002 0.00000 101 11 H 1S 0.00001 0.00001 0.00003 0.00002 -0.00007 102 2S 0.00010 -0.00008 0.00013 0.00036 -0.00045 103 3PX 0.00000 0.00000 0.00001 0.00005 -0.00005 104 3PY 0.00000 -0.00001 0.00000 0.00002 -0.00002 105 3PZ -0.00001 0.00001 -0.00002 0.00001 -0.00002 106 12 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00006 107 2S 0.00014 0.00001 -0.00004 -0.00009 -0.00009 108 2PX 0.00001 -0.00001 -0.00004 -0.00011 -0.00014 109 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00002 110 2PZ -0.00003 -0.00001 0.00001 0.00004 -0.00002 111 3S -0.00105 -0.00003 -0.00002 0.00024 -0.00042 112 3PX -0.00053 0.00005 0.00023 0.00036 0.00049 113 3PY 0.00011 -0.00016 -0.00020 0.00005 0.00021 114 3PZ -0.00018 -0.00005 0.00006 -0.00031 -0.00054 115 4XX 0.00002 -0.00001 -0.00003 -0.00008 -0.00009 116 4YY 0.00003 0.00001 -0.00004 -0.00005 -0.00005 117 4ZZ 0.00003 0.00001 -0.00003 -0.00002 -0.00005 118 4XY -0.00001 -0.00001 0.00001 0.00005 0.00000 119 4XZ -0.00003 -0.00001 0.00002 -0.00002 0.00000 120 4YZ -0.00001 0.00000 -0.00001 0.00001 0.00005 121 13 H 1S 0.00007 0.00000 -0.00002 -0.00004 -0.00006 122 2S -0.00002 0.00000 0.00008 -0.00039 -0.00028 123 3PX 0.00002 0.00000 -0.00002 -0.00004 -0.00003 124 3PY 0.00000 0.00000 0.00001 0.00001 -0.00002 125 3PZ -0.00001 0.00000 0.00001 -0.00002 0.00000 126 14 H 1S 0.00000 0.00001 0.00003 0.00002 0.00007 127 2S -0.00012 0.00004 0.00013 0.00036 0.00045 128 3PX 0.00000 0.00000 0.00001 0.00005 0.00005 129 3PY 0.00000 0.00001 0.00000 -0.00002 -0.00002 130 3PZ 0.00001 0.00000 -0.00002 0.00001 0.00002 131 15 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 132 2S 0.00007 -0.00003 -0.00003 -0.00022 -0.00033 133 2PX 0.00007 0.00001 -0.00004 -0.00010 -0.00005 134 2PY 0.00001 0.00000 0.00002 0.00005 -0.00003 135 2PZ -0.00002 -0.00001 -0.00004 0.00013 0.00014 136 3S -0.00086 0.00038 0.00061 0.00019 0.00044 137 3PX -0.00011 0.00003 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0.00123 -0.00001 215 4YZ 0.00005 0.00045 0.00019 0.00205 -0.00002 216 22 H 1S -0.00213 0.00066 -0.00041 -0.00413 0.00000 217 2S -0.00671 0.00501 -0.00342 -0.01726 -0.00006 218 3PX 0.00002 0.00002 0.00006 0.00001 0.00000 219 3PY 0.00001 0.00001 0.00004 0.00009 0.00000 220 3PZ -0.00002 0.00003 0.00003 -0.00001 0.00000 221 23 H 1S -0.00129 -0.00539 -0.00049 -0.00092 0.00008 222 2S 0.00047 -0.02462 -0.00359 -0.00537 0.00053 223 3PX 0.00001 0.00004 0.00008 -0.00001 0.00000 224 3PY -0.00001 0.00013 0.00003 0.00002 0.00000 225 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 196 197 198 199 200 196 4YY 0.00286 197 4ZZ -0.00011 0.00114 198 4XY 0.00000 0.00000 0.00155 199 4XZ 0.00000 0.00000 0.00000 0.00057 200 4YZ 0.00000 0.00000 0.00000 0.00000 0.00157 201 21 C 1S -0.00016 0.00000 -0.00013 -0.00001 -0.00001 202 2S 0.00274 -0.00027 0.00154 0.00003 0.00014 203 2PX 0.00334 -0.00025 0.00009 -0.00002 0.00011 204 2PY 0.00184 -0.00032 0.00121 -0.00003 -0.00003 205 2PZ 0.00041 0.00005 0.00023 0.00046 0.00065 206 3S 0.00272 -0.00021 0.00048 -0.00001 0.00004 207 3PX 0.00134 -0.00018 0.00003 0.00001 0.00004 208 3PY 0.00021 -0.00001 0.00008 -0.00002 0.00001 209 3PZ 0.00022 -0.00004 0.00007 0.00020 0.00046 210 4XX 0.00014 -0.00003 -0.00007 0.00000 0.00000 211 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 212 4ZZ -0.00008 0.00005 -0.00004 -0.00001 0.00001 213 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 214 4XZ 0.00008 -0.00001 0.00001 -0.00001 0.00007 215 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 216 22 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 217 2S -0.00021 0.00069 0.00002 0.00017 -0.00004 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S -0.00001 -0.00001 0.00002 0.00001 0.00000 222 2S -0.00031 -0.00033 -0.00015 0.00003 -0.00002 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 202 203 204 205 201 21 C 1S 2.05021 202 2S -0.01485 0.35204 203 2PX 0.00000 0.00000 0.38567 204 2PY 0.00000 0.00000 0.00000 0.29405 205 2PZ 0.00000 0.00000 0.00000 0.00000 0.45347 206 3S -0.02634 0.20228 0.00000 0.00000 0.00000 207 3PX 0.00000 0.00000 0.06866 0.00000 0.00000 208 3PY 0.00000 0.00000 0.00000 0.03763 0.00000 209 3PZ 0.00000 0.00000 0.00000 0.00000 0.08462 210 4XX -0.00113 -0.00498 0.00000 0.00000 0.00000 211 4YY -0.00104 -0.00717 0.00000 0.00000 0.00000 212 4ZZ -0.00110 -0.00561 0.00000 0.00000 0.00000 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00200 0.03568 0.00441 0.00000 0.09775 217 2S -0.00160 0.02251 0.00145 0.00000 0.06095 218 3PX -0.00001 0.00014 0.00066 0.00000 0.00050 219 3PY 0.00000 0.00000 0.00000 0.00055 0.00000 220 3PZ -0.00023 0.00308 0.00042 0.00000 0.00243 221 23 H 1S -0.00185 0.03257 0.06315 0.00000 0.03553 222 2S -0.00111 0.01504 0.04011 0.00000 0.02576 223 3PX -0.00014 0.00198 0.00074 0.00000 0.00164 224 3PY 0.00000 0.00000 0.00000 0.00055 0.00000 225 3PZ -0.00008 0.00112 0.00149 0.00000 -0.00003 206 207 208 209 210 206 3S 0.21204 207 3PX 0.00000 0.04957 208 3PY 0.00000 0.00000 0.02491 209 3PZ 0.00000 0.00000 0.00000 0.05792 210 4XX -0.00240 0.00000 0.00000 0.00000 0.00239 211 4YY -0.00768 0.00000 0.00000 0.00000 -0.00030 212 4ZZ -0.00096 0.00000 0.00000 0.00000 -0.00014 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.03850 0.00438 0.00000 0.04089 -0.00158 217 2S 0.02550 0.00358 0.00000 0.03455 -0.00418 218 3PX 0.00002 0.00028 0.00000 0.00008 0.00001 219 3PY 0.00000 0.00000 0.00016 0.00000 0.00000 220 3PZ 0.00132 0.00012 0.00000 0.00009 -0.00007 221 23 H 1S 0.04104 0.02587 0.00000 0.01271 0.00264 222 2S 0.02517 0.01694 0.00000 0.00936 0.00541 223 3PX 0.00086 -0.00004 0.00000 0.00027 0.00001 224 3PY 0.00000 0.00000 0.00020 0.00000 0.00000 225 3PZ 0.00053 0.00028 0.00000 0.00009 -0.00003 211 212 213 214 215 211 4YY 0.00349 212 4ZZ -0.00043 0.00237 213 4XY 0.00000 0.00000 0.00355 214 4XZ 0.00000 0.00000 0.00000 0.00205 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00177 216 22 H 1S -0.00136 0.00563 0.00000 0.00122 0.00000 217 2S -0.00233 0.00610 0.00000 0.00038 0.00000 218 3PX 0.00001 -0.00002 0.00000 -0.00007 0.00000 219 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 220 3PZ -0.00006 0.00006 0.00000 0.00002 0.00000 221 23 H 1S -0.00148 -0.00100 0.00000 0.00404 0.00000 222 2S -0.00364 -0.00237 0.00000 0.00122 0.00000 223 3PX -0.00001 -0.00011 0.00000 0.00007 0.00000 224 3PY 0.00000 0.00000 -0.00006 0.00000 0.00005 225 3PZ -0.00003 0.00000 0.00000 0.00001 0.00000 216 217 218 219 220 216 22 H 1S 0.22788 217 2S 0.11901 0.16885 218 3PX 0.00000 0.00000 0.00013 219 3PY 0.00000 0.00000 0.00000 0.00006 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 221 23 H 1S -0.00069 -0.01140 0.00002 0.00000 0.00004 222 2S -0.01267 -0.04517 0.00013 0.00000 -0.00003 223 3PX -0.00001 -0.00009 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00007 0.00018 0.00000 0.00000 0.00000 221 222 223 224 225 221 23 H 1S 0.22765 222 2S 0.13195 0.22490 223 3PX 0.00000 0.00000 0.00035 224 3PY 0.00000 0.00000 0.00000 0.00007 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00024 Gross orbital populations: 1 1 1 C 1S 1.99271 2 2S 0.70431 3 2PX 0.60210 4 2PY 0.72174 5 2PZ 0.69717 6 3S 0.59360 7 3PX 0.33587 8 3PY 0.23415 9 3PZ 0.24063 10 4XX -0.01625 11 4YY -0.00176 12 4ZZ -0.00556 13 4XY 0.00353 14 4XZ 0.00787 15 4YZ 0.00711 16 2 C 1S 1.99271 17 2S 0.70430 18 2PX 0.60213 19 2PY 0.72175 20 2PZ 0.69714 21 3S 0.59362 22 3PX 0.33581 23 3PY 0.23417 24 3PZ 0.24065 25 4XX -0.01625 26 4YY -0.00176 27 4ZZ -0.00556 28 4XY 0.00353 29 4XZ 0.00787 30 4YZ 0.00711 31 3 C 1S 1.99226 32 2S 0.70640 33 2PX 0.60574 34 2PY 0.75264 35 2PZ 0.64093 36 3S 0.47663 37 3PX 0.26585 38 3PY 0.16789 39 3PZ 0.24144 40 4XX -0.00765 41 4YY 0.00028 42 4ZZ -0.00839 43 4XY 0.01199 44 4XZ 0.01159 45 4YZ 0.01242 46 4 H 1S 0.53366 47 2S 0.33538 48 3PX 0.00314 49 3PY 0.00425 50 3PZ 0.00604 51 5 C 1S 1.99226 52 2S 0.70639 53 2PX 0.60574 54 2PY 0.75263 55 2PZ 0.64093 56 3S 0.47664 57 3PX 0.26584 58 3PY 0.16790 59 3PZ 0.24145 60 4XX -0.00765 61 4YY 0.00028 62 4ZZ -0.00839 63 4XY 0.01199 64 4XZ 0.01159 65 4YZ 0.01242 66 6 H 1S 0.53366 67 2S 0.33538 68 3PX 0.00314 69 3PY 0.00425 70 3PZ 0.00604 71 7 H 1S 0.53782 72 2S 0.36760 73 3PX 0.00279 74 3PY 0.00785 75 3PZ 0.00214 76 8 H 1S 0.53782 77 2S 0.36761 78 3PX 0.00279 79 3PY 0.00785 80 3PZ 0.00214 81 9 C 1S 1.99227 82 2S 0.68618 83 2PX 0.70622 84 2PY 0.68370 85 2PZ 0.70752 86 3S 0.57360 87 3PX 0.29142 88 3PY 0.25754 89 3PZ 0.28567 90 4XX -0.00591 91 4YY -0.00427 92 4ZZ -0.00581 93 4XY 0.00671 94 4XZ 0.00532 95 4YZ 0.00702 96 10 H 1S 0.53739 97 2S 0.36439 98 3PX 0.00258 99 3PY 0.00281 100 3PZ 0.00646 101 11 H 1S 0.53340 102 2S 0.34684 103 3PX 0.00652 104 3PY 0.00279 105 3PZ 0.00275 106 12 C 1S 1.99227 107 2S 0.68618 108 2PX 0.70622 109 2PY 0.68370 110 2PZ 0.70752 111 3S 0.57360 112 3PX 0.29142 113 3PY 0.25753 114 3PZ 0.28567 115 4XX -0.00591 116 4YY -0.00427 117 4ZZ -0.00581 118 4XY 0.00671 119 4XZ 0.00532 120 4YZ 0.00702 121 13 H 1S 0.53739 122 2S 0.36440 123 3PX 0.00258 124 3PY 0.00281 125 3PZ 0.00646 126 14 H 1S 0.53340 127 2S 0.34685 128 3PX 0.00652 129 3PY 0.00279 130 3PZ 0.00274 131 15 C 1S 1.99202 132 2S 0.70958 133 2PX 0.60571 134 2PY 0.74791 135 2PZ 0.71900 136 3S 0.49298 137 3PX 0.40006 138 3PY 0.19156 139 3PZ 0.20153 140 4XX -0.02170 141 4YY -0.00111 142 4ZZ -0.00426 143 4XY 0.00628 144 4XZ 0.00476 145 4YZ 0.01149 146 16 H 1S 0.53809 147 2S 0.36933 148 3PX 0.00385 149 3PY 0.00353 150 3PZ 0.00561 151 17 C 1S 1.99202 152 2S 0.70957 153 2PX 0.60572 154 2PY 0.74791 155 2PZ 0.71900 156 3S 0.49298 157 3PX 0.40006 158 3PY 0.19156 159 3PZ 0.20153 160 4XX -0.02170 161 4YY -0.00111 162 4ZZ -0.00426 163 4XY 0.00628 164 4XZ 0.00476 165 4YZ 0.01149 166 18 H 1S 0.53809 167 2S 0.36933 168 3PX 0.00385 169 3PY 0.00353 170 3PZ 0.00561 171 19 O 1S 1.99235 172 2S 0.89707 173 2PX 0.90385 174 2PY 0.96604 175 2PZ 1.04383 176 3S 1.02148 177 3PX 0.49057 178 3PY 0.56387 179 3PZ 0.60440 180 4XX 0.00234 181 4YY -0.00214 182 4ZZ -0.00825 183 4XY 0.00883 184 4XZ 0.00471 185 4YZ 0.00587 186 20 O 1S 1.99235 187 2S 0.89707 188 2PX 0.90384 189 2PY 0.96602 190 2PZ 1.04385 191 3S 1.02149 192 3PX 0.49057 193 3PY 0.56386 194 3PZ 0.60443 195 4XX 0.00234 196 4YY -0.00214 197 4ZZ -0.00825 198 4XY 0.00883 199 4XZ 0.00471 200 4YZ 0.00587 201 21 C 1S 1.99198 202 2S 0.71895 203 2PX 0.67302 204 2PY 0.53289 205 2PZ 0.76890 206 3S 0.41937 207 3PX 0.17459 208 3PY 0.09461 209 3PZ 0.26941 210 4XX -0.00121 211 4YY 0.00390 212 4ZZ -0.00472 213 4XY 0.02522 214 4XZ 0.01518 215 4YZ 0.01255 216 22 H 1S 0.54564 217 2S 0.33169 218 3PX 0.00209 219 3PY 0.00107 220 3PZ 0.00775 221 23 H 1S 0.54475 222 2S 0.35759 223 3PX 0.00574 224 3PY 0.00116 225 3PZ 0.00379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967474 -0.024130 0.111969 -0.024670 -0.006193 0.001523 2 C -0.024130 4.967503 -0.006193 0.001523 0.111980 -0.024672 3 C 0.111969 -0.006193 4.863863 0.375795 0.509244 -0.044832 4 H -0.024670 0.001523 0.375795 0.596142 -0.044835 -0.000350 5 C -0.006193 0.111980 0.509244 -0.044835 4.863883 0.375792 6 H 0.001523 -0.024672 -0.044832 -0.000350 0.375792 0.596150 7 H 0.000183 0.372389 0.001023 -0.000047 -0.008896 -0.000276 8 H 0.372388 0.000183 -0.008893 -0.000276 0.001023 -0.000047 9 C -0.037165 0.370071 -0.008331 0.000207 -0.016314 -0.002764 10 H 0.001761 -0.037314 0.000505 -0.000488 -0.005763 0.007393 11 H 0.002361 -0.035076 0.000406 0.000013 0.002053 -0.000262 12 C 0.370089 -0.037159 -0.016301 -0.002770 -0.008328 0.000206 13 H -0.037322 0.001758 -0.005768 0.007397 0.000505 -0.000489 14 H -0.035073 0.002365 0.002052 -0.000262 0.000407 0.000013 15 C 0.559897 -0.045033 -0.014378 -0.000235 -0.027196 0.001154 16 H -0.047152 0.005745 -0.000075 -0.000106 0.000268 0.000012 17 C -0.045033 0.559872 -0.027205 0.001155 -0.014385 -0.000234 18 H 0.005745 -0.047153 0.000268 0.000012 -0.000075 -0.000106 19 O -0.020546 -0.000027 0.229504 -0.033541 -0.041712 0.002105 20 O -0.000026 -0.020553 -0.041710 0.002105 0.229500 -0.033543 21 C 0.001016 0.001017 -0.060596 0.005298 -0.060597 0.005298 22 H 0.000222 0.000222 0.004916 -0.000319 0.004914 -0.000319 23 H -0.000104 -0.000104 0.004741 0.000718 0.004742 0.000718 7 8 9 10 11 12 1 C 0.000183 0.372388 -0.037165 0.001761 0.002361 0.370089 2 C 0.372389 0.000183 0.370071 -0.037314 -0.035076 -0.037159 3 C 0.001023 -0.008893 -0.008331 0.000505 0.000406 -0.016301 4 H -0.000047 -0.000276 0.000207 -0.000488 0.000013 -0.002770 5 C -0.008896 0.001023 -0.016314 -0.005763 0.002053 -0.008328 6 H -0.000276 -0.000047 -0.002764 0.007393 -0.000262 0.000206 7 H 0.641147 -0.000004 -0.051643 -0.001713 -0.000862 0.005274 8 H -0.000004 0.641151 0.005274 -0.000169 -0.000116 -0.051646 9 C -0.051643 0.005274 4.967740 0.365187 0.378316 0.332936 10 H -0.001713 -0.000169 0.365187 0.660561 -0.043607 -0.029230 11 H -0.000862 -0.000116 0.378316 -0.043607 0.635974 -0.035255 12 C 0.005274 -0.051646 0.332936 -0.029230 -0.035255 4.967728 13 H -0.000169 -0.001710 -0.029228 -0.012932 0.004890 0.365181 14 H -0.000116 -0.000864 -0.035254 0.004888 -0.012370 0.378316 15 C 0.007073 -0.037073 -0.028525 0.000902 0.001869 -0.029268 16 H -0.000153 -0.008520 -0.000059 0.000016 -0.000002 0.005447 17 C -0.037075 0.007073 -0.029267 0.003702 -0.005957 -0.028529 18 H -0.008519 -0.000153 0.005447 -0.000195 -0.000057 -0.000059 19 O -0.000014 0.000674 0.000182 -0.000005 -0.000001 0.000339 20 O 0.000674 -0.000014 0.000340 0.000146 -0.000026 0.000181 21 C -0.000071 -0.000070 0.000009 -0.000011 0.000000 0.000009 22 H 0.000004 0.000004 -0.000003 -0.000001 0.000000 -0.000003 23 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 13 14 15 16 17 18 1 C -0.037322 -0.035073 0.559897 -0.047152 -0.045033 0.005745 2 C 0.001758 0.002365 -0.045033 0.005745 0.559872 -0.047153 3 C -0.005768 0.002052 -0.014378 -0.000075 -0.027205 0.000268 4 H 0.007397 -0.000262 -0.000235 -0.000106 0.001155 0.000012 5 C 0.000505 0.000407 -0.027196 0.000268 -0.014385 -0.000075 6 H -0.000489 0.000013 0.001154 0.000012 -0.000234 -0.000106 7 H -0.000169 -0.000116 0.007073 -0.000153 -0.037075 -0.008519 8 H -0.001710 -0.000864 -0.037073 -0.008520 0.007073 -0.000153 9 C -0.029228 -0.035254 -0.028525 -0.000059 -0.029267 0.005447 10 H -0.012932 0.004888 0.000902 0.000016 0.003702 -0.000195 11 H 0.004890 -0.012370 0.001869 -0.000002 -0.005957 -0.000057 12 C 0.365181 0.378316 -0.029268 0.005447 -0.028529 -0.000059 13 H 0.660581 -0.043611 0.003700 -0.000195 0.000902 0.000016 14 H -0.043611 0.635979 -0.005951 -0.000057 0.001867 -0.000001 15 C 0.003700 -0.005951 4.818117 0.376924 0.515917 -0.048274 16 H -0.000195 -0.000057 0.376924 0.643524 -0.048276 -0.007616 17 C 0.000902 0.001867 0.515917 -0.048276 4.818176 0.376925 18 H 0.000016 -0.000001 -0.048274 -0.007616 0.376925 0.643521 19 O 0.000147 -0.000026 0.001434 0.000500 0.002492 -0.000014 20 O -0.000005 -0.000001 0.002488 -0.000014 0.001433 0.000500 21 C -0.000011 0.000000 0.002102 0.000110 0.002104 0.000110 22 H -0.000001 0.000000 -0.000030 0.000092 -0.000030 0.000092 23 H 0.000001 0.000000 0.000171 0.000002 0.000171 0.000002 19 20 21 22 23 1 C -0.020546 -0.000026 0.001016 0.000222 -0.000104 2 C -0.000027 -0.020553 0.001017 0.000222 -0.000104 3 C 0.229504 -0.041710 -0.060596 0.004916 0.004741 4 H -0.033541 0.002105 0.005298 -0.000319 0.000718 5 C -0.041712 0.229500 -0.060597 0.004914 0.004742 6 H 0.002105 -0.033543 0.005298 -0.000319 0.000718 7 H -0.000014 0.000674 -0.000071 0.000004 0.000000 8 H 0.000674 -0.000014 -0.000070 0.000004 0.000000 9 C 0.000182 0.000340 0.000009 -0.000003 0.000003 10 H -0.000005 0.000146 -0.000011 -0.000001 0.000001 11 H -0.000001 -0.000026 0.000000 0.000000 0.000000 12 C 0.000339 0.000181 0.000009 -0.000003 0.000003 13 H 0.000147 -0.000005 -0.000011 -0.000001 0.000001 14 H -0.000026 -0.000001 0.000000 0.000000 0.000000 15 C 0.001434 0.002488 0.002102 -0.000030 0.000171 16 H 0.000500 -0.000014 0.000110 0.000092 0.000002 17 C 0.002492 0.001433 0.002104 -0.000030 0.000171 18 H -0.000014 0.000500 0.000110 0.000092 0.000002 19 O 8.217347 -0.045902 0.265490 -0.033606 -0.050000 20 O -0.045902 8.217375 0.265490 -0.033607 -0.050000 21 C 0.265490 0.265490 4.533646 0.379872 0.354449 22 H -0.033606 -0.033607 0.379872 0.635422 -0.069602 23 H -0.050000 -0.050000 0.354449 -0.069602 0.717109 Mulliken charges: 1 1 C -0.117215 2 C -0.117216 3 C 0.129996 4 H 0.117533 5 C 0.129984 6 H 0.117529 7 H 0.081790 8 H 0.081785 9 C -0.187160 10 H 0.086365 11 H 0.107704 12 C -0.187163 13 H 0.086361 14 H 0.107698 15 C -0.055784 16 H 0.079584 17 C -0.055799 18 H 0.079584 19 O -0.494821 20 O -0.494834 21 C 0.305337 22 H 0.111762 23 H 0.086981 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035430 2 C -0.035426 3 C 0.247529 5 C 0.247513 9 C 0.006909 12 C 0.006896 15 C 0.023800 17 C 0.023785 19 O -0.494821 20 O -0.494834 21 C 0.504079 Electronic spatial extent (au): = 1484.5278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1345 Y= 0.0001 Z= -1.0824 Tot= 1.0907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4510 YY= -66.3477 ZZ= -62.1797 XY= 0.0004 XZ= 2.8319 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5418 YY= -2.3549 ZZ= 1.8131 XY= 0.0004 XZ= 2.8319 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8760 YYY= 0.0006 ZZZ= -0.9539 XYY= -4.1261 XXY= 0.0009 XXZ= 0.4497 XZZ= 10.9229 YZZ= 0.0004 YYZ= -2.7882 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8450 YYYY= -453.9198 ZZZZ= -375.3056 XXXY= 0.0034 XXXZ= 18.8840 YYYX= -0.0010 YYYZ= 0.0000 ZZZX= 10.4146 ZZZY= 0.0025 XXYY= -281.2531 XXZZ= -254.8939 YYZZ= -134.6237 XXYZ= -0.0023 YYXZ= 1.2663 ZZXY= 0.0001 N-N= 6.492873166173D+02 E-N=-2.463731235485D+03 KE= 4.958946776617D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168651 29.026233 2 O -19.168643 29.026419 3 O -10.286947 15.888969 4 O -10.237827 15.881346 5 O -10.237223 15.892869 6 O -10.186002 15.882232 7 O -10.185833 15.888496 8 O -10.185289 15.892384 9 O -10.185274 15.885630 10 O -10.169312 15.876961 11 O -10.168821 15.886701 12 O -1.102317 2.293199 13 O -1.006618 2.786104 14 O -0.831091 1.397119 15 O -0.761224 1.736986 16 O -0.736251 1.479450 17 O -0.730189 1.516979 18 O -0.641482 1.873020 19 O -0.607598 1.687549 20 O -0.606646 1.521605 21 O -0.585230 1.409147 22 O -0.528299 1.343730 23 O -0.500148 1.235661 24 O -0.494168 0.985926 25 O -0.470213 1.375193 26 O -0.452818 1.139091 27 O -0.450784 1.552657 28 O -0.439635 1.444979 29 O -0.408827 1.373791 30 O -0.396874 1.221316 31 O -0.388219 1.327116 32 O -0.379310 1.734936 33 O -0.362452 1.610053 34 O -0.351006 2.008395 35 O -0.345861 1.369668 36 O -0.328620 2.072684 37 O -0.322255 1.466567 38 O -0.316974 1.375525 39 O -0.274826 1.485614 40 O -0.196860 1.364825 41 O -0.190930 1.730214 42 V -0.005200 1.487573 43 V 0.014633 1.606569 44 V 0.080985 0.916311 45 V 0.108332 1.696289 46 V 0.112365 1.189566 47 V 0.119723 0.933920 48 V 0.130475 1.026724 49 V 0.133628 1.176890 50 V 0.144417 1.764255 51 V 0.154328 1.482264 52 V 0.169335 1.329751 53 V 0.171398 1.174439 54 V 0.175000 1.491822 55 V 0.179412 1.648237 56 V 0.197286 1.279433 57 V 0.203284 1.209702 58 V 0.211857 2.231879 59 V 0.242207 1.370275 60 V 0.242293 1.417801 61 V 0.247983 1.298540 62 V 0.304658 1.654469 63 V 0.315373 1.455462 64 V 0.326510 1.785976 65 V 0.374446 2.399162 66 V 0.432946 1.965935 67 V 0.468330 1.801590 68 V 0.479457 1.845987 69 V 0.483600 1.697199 70 V 0.501959 1.973072 71 V 0.528601 2.056687 72 V 0.531495 2.121606 73 V 0.545314 2.658189 74 V 0.568189 2.009604 75 V 0.571702 2.111195 76 V 0.574409 1.878367 77 V 0.579850 2.302182 78 V 0.604815 2.032065 79 V 0.617120 1.909326 80 V 0.643114 2.544361 81 V 0.649920 2.596717 82 V 0.678481 2.400205 83 V 0.685250 2.202218 84 V 0.719081 2.403480 85 V 0.731807 2.492680 86 V 0.737237 2.069737 87 V 0.756622 2.594947 88 V 0.793089 2.648122 89 V 0.800030 2.447523 90 V 0.812033 2.574526 91 V 0.825482 2.484890 92 V 0.832385 2.418423 93 V 0.834010 2.608157 94 V 0.842920 2.339072 95 V 0.846805 2.592502 96 V 0.866881 2.402254 97 V 0.868541 2.574898 98 V 0.878260 2.663519 99 V 0.883183 2.364500 100 V 0.885866 2.456048 101 V 0.903835 2.566404 102 V 0.934205 2.494668 103 V 0.937536 2.627612 104 V 0.962588 2.425953 105 V 0.972531 2.799716 106 V 1.007173 2.574864 107 V 1.035425 2.338750 108 V 1.053936 2.686133 109 V 1.108613 2.434772 110 V 1.109249 2.619435 111 V 1.127813 2.504026 112 V 1.139314 2.850217 113 V 1.175051 2.704173 114 V 1.188945 2.358157 115 V 1.243601 2.394490 116 V 1.268574 2.649711 117 V 1.291632 2.452643 118 V 1.299740 2.987046 119 V 1.351179 2.490905 120 V 1.355299 2.457222 121 V 1.392036 2.506878 122 V 1.418918 2.577461 123 V 1.439473 2.598818 124 V 1.467257 2.603686 125 V 1.525021 2.817963 126 V 1.534540 2.746163 127 V 1.587127 2.711131 128 V 1.612284 2.746539 129 V 1.631764 2.760331 130 V 1.672271 2.689897 131 V 1.691653 2.728289 132 V 1.692860 2.837491 133 V 1.726027 3.017944 134 V 1.750140 2.893483 135 V 1.828635 3.038887 136 V 1.842195 3.113453 137 V 1.848383 3.109156 138 V 1.874969 3.088029 139 V 1.878894 3.123800 140 V 1.893086 3.191142 141 V 1.894653 3.092078 142 V 1.928986 3.059881 143 V 1.929187 3.274936 144 V 1.944040 3.357063 145 V 1.949345 3.788462 146 V 1.964339 3.320491 147 V 1.979108 3.229074 148 V 2.006764 3.316012 149 V 2.009786 3.273743 150 V 2.044184 3.267827 151 V 2.044608 3.196601 152 V 2.055511 3.261363 153 V 2.083770 3.244382 154 V 2.101601 3.397183 155 V 2.140517 3.307194 156 V 2.170353 3.340989 157 V 2.178288 3.509461 158 V 2.244718 3.494188 159 V 2.249622 3.395914 160 V 2.263737 3.201295 161 V 2.276989 3.444326 162 V 2.299893 3.590010 163 V 2.320198 3.622384 164 V 2.337365 3.579488 165 V 2.366581 3.509934 166 V 2.375492 3.514808 167 V 2.383443 3.645308 168 V 2.419303 3.546152 169 V 2.429236 3.603341 170 V 2.452396 3.675905 171 V 2.454875 3.503486 172 V 2.477351 3.674545 173 V 2.484748 3.736549 174 V 2.499216 3.522381 175 V 2.530749 3.789713 176 V 2.542979 3.702082 177 V 2.554425 3.743734 178 V 2.555990 3.726677 179 V 2.584067 3.741517 180 V 2.591348 3.878055 181 V 2.595239 3.655181 182 V 2.613088 3.790474 183 V 2.626674 3.924480 184 V 2.656300 3.980215 185 V 2.706834 3.819824 186 V 2.731840 4.060908 187 V 2.740727 3.977983 188 V 2.744923 4.004062 189 V 2.768714 3.983307 190 V 2.774758 3.824931 191 V 2.778271 4.075466 192 V 2.788034 4.224917 193 V 2.850346 4.226686 194 V 2.868509 4.589978 195 V 2.891153 4.105086 196 V 2.926820 4.213276 197 V 2.962953 4.313972 198 V 2.982409 4.342980 199 V 3.059933 4.618617 200 V 3.087455 4.566765 201 V 3.138591 4.927164 202 V 3.232519 4.930054 203 V 3.242781 5.004759 204 V 3.254922 4.780668 205 V 3.272153 5.058922 206 V 3.283261 5.042683 207 V 3.332028 5.049407 208 V 3.357357 5.092830 209 V 3.408570 5.023707 210 V 3.416188 5.059407 211 V 3.468046 5.253454 212 V 3.543188 5.190227 213 V 3.646199 5.823392 214 V 3.760949 5.663593 215 V 4.060882 10.844893 216 V 4.193398 10.096414 217 V 4.253052 10.755328 218 V 4.384808 10.037671 219 V 4.407667 10.112844 220 V 4.486313 10.199631 221 V 4.505340 9.839908 222 V 4.582549 10.331118 223 V 4.693472 10.338326 224 V 4.780081 10.414924 225 V 5.042973 11.563893 Total kinetic energy from orbitals= 4.958946776617D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RB3LYP|6-31G(d,p)|C9H12O2|LB3714|23 -Mar-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=conn ectivity integral=grid=ultrafine pop=full gfprint||Title Card Required ||0,1|C,-1.1845374224,0.7182649866,0.0655510045|C,-1.1847083495,3.4502 167146,0.0650196883|C,-3.0065476046,1.3920457197,-1.1612255919|H,-2.67 61027627,0.7402179665,-1.9576645535|C,-3.0064740519,2.7759203386,-1.16 1583229|H,-2.6760037548,3.4272568366,-1.9584175657|H,-1.3217041339,4.5 285652911,0.0130031568|H,-1.3214523745,-0.3601137305,0.0139437895|C,-0 .1760132737,2.8626669255,-0.8996535026|H,-0.3450894822,3.255721969,-1. 9102996347|H,0.8198108919,3.2235387887,-0.6110143023|C,-0.1760755121,1 .3055524796,-0.8995176807|H,-0.3455040051,0.9123249306,-1.9100408948|H ,0.8198165821,0.9446505459,-0.6111508969|C,-1.5056670399,1.3791336994, 1.2373273624|H,-1.9695649842,0.8394415324,2.0580754086|C,-1.5057725169 ,2.7897740245,1.2370584258|H,-1.9697698629,3.3297147603,2.0575866437|O ,-4.0717694309,0.9401748429,-0.3859132356|O,-4.0717480725,3.2283057132 ,-0.3865939297|C,-4.8702570934,2.084327,-0.1171682666|H,-5.1687296995, 2.0846414217,0.9351406044|H,-5.7604016165,2.0841281534,-0.7714977999|| Version=EM64W-G09RevD.01|State=1-A|HF=-500.5083839|RMSD=4.690e-009|RMS F=2.621e-006|Dipole=0.0648783,-0.0001577,-0.4241936|Quadrupole=0.52212 47,-1.7507855,1.2286609,-0.0004049,-2.1287158,0.0009971|PG=C01 [X(C9H1 2O2)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 42 minutes 46.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 16:35:08 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1845374224,0.7182649866,0.0655510045 C,0,-1.1847083495,3.4502167146,0.0650196883 C,0,-3.0065476046,1.3920457197,-1.1612255919 H,0,-2.6761027627,0.7402179665,-1.9576645535 C,0,-3.0064740519,2.7759203386,-1.161583229 H,0,-2.6760037548,3.4272568366,-1.9584175657 H,0,-1.3217041339,4.5285652911,0.0130031568 H,0,-1.3214523745,-0.3601137305,0.0139437895 C,0,-0.1760132737,2.8626669255,-0.8996535026 H,0,-0.3450894822,3.255721969,-1.9102996347 H,0,0.8198108919,3.2235387887,-0.6110143023 C,0,-0.1760755121,1.3055524796,-0.8995176807 H,0,-0.3455040051,0.9123249306,-1.9100408948 H,0,0.8198165821,0.9446505459,-0.6111508969 C,0,-1.5056670399,1.3791336994,1.2373273624 H,0,-1.9695649842,0.8394415324,2.0580754086 C,0,-1.5057725169,2.7897740245,1.2370584258 H,0,-1.9697698629,3.3297147603,2.0575866437 O,0,-4.0717694309,0.9401748429,-0.3859132356 O,0,-4.0717480725,3.2283057132,-0.3865939297 C,0,-4.8702570934,2.084327,-0.1171682666 H,0,-5.1687296995,2.0846414217,0.9351406044 H,0,-5.7604016165,2.0841281534,-0.7714977999 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2975 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5144 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.3831 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.2974 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.3831 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0809 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3839 calculate D2E/DX2 analytically ! ! R11 R(3,19) 1.3928 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0809 calculate D2E/DX2 analytically ! ! R13 R(5,20) 1.3929 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0975 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0978 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5571 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0975 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0978 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0863 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4106 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0863 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4209 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4209 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0938 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1048 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 99.5267 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 94.2493 calculate D2E/DX2 analytically ! ! A3 A(3,1,15) 97.361 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 115.9671 calculate D2E/DX2 analytically ! ! A5 A(8,1,15) 118.9763 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 120.6125 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 99.5256 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 94.2553 calculate D2E/DX2 analytically ! ! A9 A(5,2,17) 97.3661 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 115.9671 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 118.9761 calculate D2E/DX2 analytically ! ! A12 A(9,2,17) 120.6084 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 88.5184 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.0591 calculate D2E/DX2 analytically ! ! A15 A(1,3,19) 102.3647 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 127.0724 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 116.635 calculate D2E/DX2 analytically ! ! A18 A(5,3,19) 108.9419 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 107.0621 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 88.527 calculate D2E/DX2 analytically ! ! A21 A(2,5,20) 102.3613 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 127.0693 calculate D2E/DX2 analytically ! ! A23 A(3,5,20) 108.9416 calculate D2E/DX2 analytically ! ! A24 A(6,5,20) 116.6335 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 110.1844 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 108.0099 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 112.8242 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.3155 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.9906 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 109.1917 calculate D2E/DX2 analytically ! ! A31 A(1,12,9) 112.8237 calculate D2E/DX2 analytically ! ! A32 A(1,12,13) 110.1832 calculate D2E/DX2 analytically ! ! A33 A(1,12,14) 108.0122 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 110.991 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 109.1918 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 105.3143 calculate D2E/DX2 analytically ! ! A37 A(1,15,16) 120.1233 calculate D2E/DX2 analytically ! ! A38 A(1,15,17) 118.5338 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 119.7964 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 118.5324 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 120.1244 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 119.7967 calculate D2E/DX2 analytically ! ! A43 A(3,19,21) 105.8922 calculate D2E/DX2 analytically ! ! A44 A(5,20,21) 105.8917 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2558 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.6053 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.9151 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.6054 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.9162 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.4837 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -53.2587 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 178.2174 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,19) 63.7056 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 63.9782 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -64.5457 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,19) -179.0575 calculate D2E/DX2 analytically ! ! D7 D(15,1,3,4) -174.3889 calculate D2E/DX2 analytically ! ! D8 D(15,1,3,5) 57.0872 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,19) -57.4246 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 69.4921 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -55.1732 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -169.7189 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) 172.2472 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 47.582 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -66.9638 calculate D2E/DX2 analytically ! ! D16 D(15,1,12,9) -31.6499 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,13) -156.3151 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,14) 89.1391 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) 99.8104 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) -65.9831 calculate D2E/DX2 analytically ! ! D21 D(8,1,15,16) -5.3962 calculate D2E/DX2 analytically ! ! D22 D(8,1,15,17) -171.1896 calculate D2E/DX2 analytically ! ! D23 D(12,1,15,16) -160.7941 calculate D2E/DX2 analytically ! ! D24 D(12,1,15,17) 33.4124 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -178.2039 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) 53.2716 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,20) -63.6928 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 64.558 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -63.9665 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,20) 179.069 calculate D2E/DX2 analytically ! ! D31 D(17,2,5,3) -57.0727 calculate D2E/DX2 analytically ! ! D32 D(17,2,5,6) 174.4028 calculate D2E/DX2 analytically ! ! D33 D(17,2,5,20) 57.4383 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 55.1909 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 169.7374 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -69.475 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -47.5662 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 66.9803 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) -172.232 calculate D2E/DX2 analytically ! ! D40 D(17,2,9,10) 156.3419 calculate D2E/DX2 analytically ! ! D41 D(17,2,9,11) -89.1116 calculate D2E/DX2 analytically ! ! D42 D(17,2,9,12) 31.676 calculate D2E/DX2 analytically ! ! D43 D(5,2,17,15) 65.986 calculate D2E/DX2 analytically ! ! D44 D(5,2,17,18) -99.8073 calculate D2E/DX2 analytically ! ! D45 D(7,2,17,15) 171.1944 calculate D2E/DX2 analytically ! ! D46 D(7,2,17,18) 5.4011 calculate D2E/DX2 analytically ! ! D47 D(9,2,17,15) -33.4189 calculate D2E/DX2 analytically ! ! D48 D(9,2,17,18) 160.7878 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) -0.0084 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) 101.4211 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,20) -110.0121 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) -101.4253 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) 0.0042 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,20) 148.571 calculate D2E/DX2 analytically ! ! D55 D(19,3,5,2) 109.998 calculate D2E/DX2 analytically ! ! D56 D(19,3,5,6) -148.5725 calculate D2E/DX2 analytically ! ! D57 D(19,3,5,20) -0.0057 calculate D2E/DX2 analytically ! ! D58 D(1,3,19,21) 123.7672 calculate D2E/DX2 analytically ! ! D59 D(4,3,19,21) -141.6251 calculate D2E/DX2 analytically ! ! D60 D(5,3,19,21) 10.6413 calculate D2E/DX2 analytically ! ! D61 D(2,5,20,21) -123.7598 calculate D2E/DX2 analytically ! ! D62 D(3,5,20,21) -10.6323 calculate D2E/DX2 analytically ! ! D63 D(6,5,20,21) 141.6248 calculate D2E/DX2 analytically ! ! D64 D(2,9,12,1) -0.0166 calculate D2E/DX2 analytically ! ! D65 D(2,9,12,13) 124.2062 calculate D2E/DX2 analytically ! ! D66 D(2,9,12,14) -120.1303 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,1) -124.241 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) -0.0182 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 115.6453 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,1) 120.0943 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) -115.6828 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) -0.0193 calculate D2E/DX2 analytically ! ! D73 D(1,15,17,2) -0.0014 calculate D2E/DX2 analytically ! ! D74 D(1,15,17,18) 165.8397 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -165.8425 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0014 calculate D2E/DX2 analytically ! ! D77 D(3,19,21,20) -17.1233 calculate D2E/DX2 analytically ! ! D78 D(3,19,21,22) -136.0453 calculate D2E/DX2 analytically ! ! D79 D(3,19,21,23) 102.3437 calculate D2E/DX2 analytically ! ! D80 D(5,20,21,19) 17.1198 calculate D2E/DX2 analytically ! ! D81 D(5,20,21,22) 136.0416 calculate D2E/DX2 analytically ! ! D82 D(5,20,21,23) -102.3466 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184537 0.718265 0.065551 2 6 0 -1.184708 3.450217 0.065020 3 6 0 -3.006548 1.392046 -1.161226 4 1 0 -2.676103 0.740218 -1.957665 5 6 0 -3.006474 2.775920 -1.161583 6 1 0 -2.676004 3.427257 -1.958418 7 1 0 -1.321704 4.528565 0.013003 8 1 0 -1.321452 -0.360114 0.013944 9 6 0 -0.176013 2.862667 -0.899654 10 1 0 -0.345089 3.255722 -1.910300 11 1 0 0.819811 3.223539 -0.611014 12 6 0 -0.176076 1.305552 -0.899518 13 1 0 -0.345504 0.912325 -1.910041 14 1 0 0.819817 0.944651 -0.611151 15 6 0 -1.505667 1.379134 1.237327 16 1 0 -1.969565 0.839442 2.058075 17 6 0 -1.505773 2.789774 1.237058 18 1 0 -1.969770 3.329715 2.057587 19 8 0 -4.071769 0.940175 -0.385913 20 8 0 -4.071748 3.228306 -0.386594 21 6 0 -4.870257 2.084327 -0.117168 22 1 0 -5.168730 2.084641 0.935141 23 1 0 -5.760402 2.084128 -0.771498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731952 0.000000 3 C 2.297538 3.009791 0.000000 4 H 2.513693 3.695890 1.080920 0.000000 5 C 3.009860 2.297403 1.383875 2.210650 0.000000 6 H 3.695884 2.513720 2.210624 2.687039 1.080923 7 H 3.813131 1.088260 3.749035 4.479900 2.699975 8 H 1.088260 3.813125 2.700117 2.633068 3.749116 9 C 2.558750 1.514356 3.200480 3.445958 2.843878 10 H 3.323755 2.155151 3.334331 3.429814 2.806021 11 H 3.278956 2.127558 4.277630 4.494637 3.891522 12 C 1.514351 2.558761 2.843861 2.772979 3.200284 13 H 2.155133 3.323556 2.805710 2.337430 3.333757 14 H 2.127583 3.279205 3.891505 3.751845 4.277502 15 C 1.383088 2.401396 2.829464 3.462096 3.155663 16 H 2.145019 3.377043 3.427040 4.078628 3.897606 17 C 2.401410 1.383091 3.155588 3.971978 2.829448 18 H 3.377050 2.145033 3.897463 4.829766 3.427025 19 O 2.930729 3.852113 1.392837 2.111462 2.259752 20 O 3.852366 2.930563 2.259769 3.256788 1.392864 21 C 3.934977 3.934732 2.245601 3.163601 2.245616 22 H 4.300809 4.300504 3.090222 4.048331 3.090221 23 H 4.848171 4.847982 2.866108 3.567350 2.866158 6 7 8 9 10 6 H 0.000000 7 H 2.633155 0.000000 8 H 4.479865 4.888679 0.000000 9 C 2.773030 2.218280 3.540199 0.000000 10 H 2.337713 2.504596 4.210732 1.097490 0.000000 11 H 3.752028 2.584295 4.221155 1.097819 1.745328 12 C 3.445655 3.540194 2.218275 1.557114 2.203045 13 H 3.429060 4.210494 2.504654 2.203053 2.343397 14 H 4.494354 4.221389 2.584219 2.180298 2.895832 15 C 3.972063 3.384041 2.134381 2.921564 3.843967 16 H 4.829913 4.267514 2.457124 4.007297 4.921924 17 C 3.462209 2.134382 3.384047 2.517759 3.386762 18 H 4.078795 2.457143 4.267508 3.490124 4.288261 19 O 3.256764 4.538561 3.068368 4.374565 4.644745 20 O 2.111472 3.068077 4.538867 3.946349 4.026216 21 C 3.163607 4.310855 4.311206 4.822242 5.006459 22 H 4.048330 4.650022 4.650481 5.375780 5.721491 23 H 3.567392 5.127646 5.127915 5.639853 5.656422 11 12 13 14 15 11 H 0.000000 12 C 2.180297 0.000000 13 H 2.896056 1.097493 0.000000 14 H 2.278888 1.097819 1.745317 0.000000 15 C 3.496576 2.517804 3.386712 3.002253 0.000000 16 H 4.537464 3.490161 4.288220 3.862187 1.086322 17 C 3.001976 2.921637 3.843862 3.496959 1.410640 18 H 3.861925 4.007373 4.921797 4.537894 2.166329 19 O 5.402960 3.946355 4.026015 4.896771 3.067976 20 O 4.896707 4.374510 4.644303 5.403047 3.555465 21 C 5.823964 4.822230 5.006133 5.824072 3.694918 22 H 6.288903 5.375830 5.721266 6.289140 3.742604 23 H 6.680060 5.639793 5.656016 6.680074 4.757642 16 17 18 19 20 16 H 0.000000 17 C 2.166326 0.000000 18 H 2.490273 1.086322 0.000000 19 O 3.225289 3.555193 4.012355 0.000000 20 O 4.012761 3.068027 3.225308 2.288131 0.000000 21 C 3.833463 3.694772 3.833194 1.420877 1.420878 22 H 3.611947 3.742409 3.611570 2.063567 2.063569 23 H 4.891439 4.757531 4.891226 2.075761 2.075776 21 22 23 21 C 0.000000 22 H 1.093819 0.000000 23 H 1.104764 1.806292 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101553 1.365997 0.285927 2 6 0 -1.101291 -1.365955 0.286178 3 6 0 0.754308 0.691934 -0.888851 4 1 0 0.446409 1.343524 -1.694467 5 6 0 0.754283 -0.691941 -0.888816 6 1 0 0.446407 -1.343515 -1.694457 7 1 0 -0.962854 -2.444313 0.238348 8 1 0 -0.963269 2.444366 0.237890 9 6 0 -2.082430 -0.778715 -0.706692 10 1 0 -1.884943 -1.172050 -1.712063 11 1 0 -3.085979 -1.139541 -0.446114 12 6 0 -2.082415 0.778400 -0.706997 13 1 0 -1.884602 1.171347 -1.712459 14 1 0 -3.086045 1.139348 -0.446899 15 6 0 -0.813538 0.705472 1.466471 16 1 0 -0.372957 1.245414 2.299807 17 6 0 -0.813386 -0.705168 1.466607 18 1 0 -0.372669 -1.244859 2.300033 19 8 0 1.797256 1.144063 -0.083970 20 8 0 1.797318 -1.144068 -0.084000 21 6 0 2.587889 0.000016 0.207485 22 1 0 2.856603 0.000011 1.267783 23 1 0 3.496111 0.000061 -0.421512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547134 0.9995200 0.9277785 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.081633788610 2.581360490596 0.540323259675 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.081633788610 2.581360490596 0.540323259675 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.081633788610 2.581360490596 0.540323259675 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.081633788610 2.581360490596 0.540323259675 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.081138221460 -2.581280145765 0.540797859855 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.081138221460 -2.581280145765 0.540797859855 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.081138221460 -2.581280145765 0.540797859855 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.081138221460 -2.581280145765 0.540797859855 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.425434998863 1.307565725523 -1.679684087125 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.425434998863 1.307565725523 -1.679684087125 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.425434998863 1.307565725523 -1.679684087125 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.425434998863 1.307565725523 -1.679684087125 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.843591024521 2.538892208594 -3.202077873410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 0.843591024521 2.538892208594 -3.202077873410 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 15 P 1 bf 48 - 50 0.843591024521 2.538892208594 -3.202077873410 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 16 S 6 bf 51 - 51 1.425388246526 -1.307578396089 -1.679619372172 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 17 SP 3 bf 52 - 55 1.425388246526 -1.307578396089 -1.679619372172 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 18 SP 1 bf 56 - 59 1.425388246526 -1.307578396089 -1.679619372172 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 19 D 1 bf 60 - 65 1.425388246526 -1.307578396089 -1.679619372172 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 0.843586117179 -2.538875567077 -3.202060572348 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 0.843586117179 -2.538875567077 -3.202060572348 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 0.843586117179 -2.538875567077 -3.202060572348 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 71 - 71 -1.819530681512 -4.619082118049 0.450411792841 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 72 - 72 -1.819530681512 -4.619082118049 0.450411792841 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 P 1 bf 73 - 75 -1.819530681512 -4.619082118049 0.450411792841 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 -1.820314729082 4.619182493759 0.449546268700 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 -1.820314729082 4.619182493759 0.449546268700 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 -1.820314729082 4.619182493759 0.449546268700 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 -3.935222647596 -1.471557701402 -1.335453816847 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 82 - 85 -3.935222647596 -1.471557701402 -1.335453816847 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 86 - 89 -3.935222647596 -1.471557701402 -1.335453816847 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 -3.935222647596 -1.471557701402 -1.335453816847 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 96 - 96 -3.562026093413 -2.214854332658 -3.235329392924 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 97 - 97 -3.562026093413 -2.214854332658 -3.235329392924 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 P 1 bf 98 - 100 -3.562026093413 -2.214854332658 -3.235329392924 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 101 - 101 -5.831655590770 -2.153419637311 -0.843033011011 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 102 - 102 -5.831655590770 -2.153419637311 -0.843033011011 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 38 P 1 bf 103 - 105 -5.831655590770 -2.153419637311 -0.843033011011 0.1100000000D+01 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 106 - 106 -3.935194618094 1.470962115638 -1.336031300013 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 40 SP 3 bf 107 - 110 -3.935194618094 1.470962115638 -1.336031300013 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 41 SP 1 bf 111 - 114 -3.935194618094 1.470962115638 -1.336031300013 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 115 - 120 -3.935194618094 1.470962115638 -1.336031300013 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -3.561380711959 2.213524276463 -3.236078770041 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -3.561380711959 2.213524276463 -3.236078770041 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -3.561380711959 2.213524276463 -3.236078770041 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -5.831779529075 2.153054779317 -0.844516842293 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -5.831779529075 2.153054779317 -0.844516842293 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -5.831779529075 2.153054779317 -0.844516842293 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -1.537364088427 1.333149641519 2.771229509189 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 132 - 135 -1.537364088427 1.333149641519 2.771229509189 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 136 - 139 -1.537364088427 1.333149641519 2.771229509189 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -1.537364088427 1.333149641519 2.771229509189 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 146 - 146 -0.704787271108 2.353491501559 4.346005281464 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 147 - 147 -0.704787271108 2.353491501559 4.346005281464 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 55 P 1 bf 148 - 150 -0.704787271108 2.353491501559 4.346005281464 0.1100000000D+01 0.1000000000D+01 Atom C17 Shell 56 S 6 bf 151 - 151 -1.537075964527 -1.332574272946 2.771485700531 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 57 SP 3 bf 152 - 155 -1.537075964527 -1.332574272946 2.771485700531 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 58 SP 1 bf 156 - 159 -1.537075964527 -1.332574272946 2.771485700531 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 59 D 1 bf 160 - 165 -1.537075964527 -1.332574272946 2.771485700531 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 -0.704242610229 -2.352442950872 4.346432101278 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 -0.704242610229 -2.352442950872 4.346432101278 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 -0.704242610229 -2.352442950872 4.346432101278 0.1100000000D+01 0.1000000000D+01 Atom O19 Shell 63 S 6 bf 171 - 171 3.396321502621 2.161965930428 -0.158680682795 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 64 SP 3 bf 172 - 175 3.396321502621 2.161965930428 -0.158680682795 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 65 SP 1 bf 176 - 179 3.396321502621 2.161965930428 -0.158680682795 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 66 D 1 bf 180 - 185 3.396321502621 2.161965930428 -0.158680682795 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 67 S 6 bf 186 - 186 3.396438338075 -2.161974960196 -0.158737159754 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 68 SP 3 bf 187 - 190 3.396438338075 -2.161974960196 -0.158737159754 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 69 SP 1 bf 191 - 194 3.396438338075 -2.161974960196 -0.158737159754 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 70 D 1 bf 195 - 200 3.396438338075 -2.161974960196 -0.158737159754 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 71 S 6 bf 201 - 201 4.890401488752 0.000030137126 0.392089473586 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 72 SP 3 bf 202 - 205 4.890401488752 0.000030137126 0.392089473586 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 73 SP 1 bf 206 - 209 4.890401488752 0.000030137126 0.392089473586 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 74 D 1 bf 210 - 215 4.890401488752 0.000030137126 0.392089473586 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 5.398196746680 0.000020360706 2.395763263018 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 5.398196746680 0.000020360706 2.395763263018 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 5.398196746680 0.000020360706 2.395763263018 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 6.606692170637 0.000115658516 -0.796542864946 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 6.606692170637 0.000115658516 -0.796542864946 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 6.606692170637 0.000115658516 -0.796542864946 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2873166173 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Endo\lb3714_ex2_endo_ts_b3lyp_631g_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -500.508383901 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.23D-10 3.49D-06. 7 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 9.06D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-15 4.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16865 -19.16864 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32862 -0.32225 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19093 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08098 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13047 0.13363 0.14442 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21186 0.24221 0.24229 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37445 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68525 0.71908 0.73181 0.73724 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80003 0.81203 0.82548 Alpha virt. eigenvalues -- 0.83239 0.83401 0.84292 0.84680 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88587 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00717 Alpha virt. eigenvalues -- 1.03543 1.05394 1.10861 1.10925 1.12781 Alpha virt. eigenvalues -- 1.13931 1.17505 1.18894 1.24360 1.26857 Alpha virt. eigenvalues -- 1.29163 1.29974 1.35118 1.35530 1.39204 Alpha virt. eigenvalues -- 1.41892 1.43947 1.46726 1.52502 1.53454 Alpha virt. eigenvalues -- 1.58713 1.61228 1.63176 1.67227 1.69165 Alpha virt. eigenvalues -- 1.69286 1.72603 1.75014 1.82864 1.84219 Alpha virt. eigenvalues -- 1.84838 1.87497 1.87889 1.89309 1.89465 Alpha virt. eigenvalues -- 1.92899 1.92919 1.94404 1.94935 1.96434 Alpha virt. eigenvalues -- 1.97911 2.00676 2.00979 2.04418 2.04461 Alpha virt. eigenvalues -- 2.05551 2.08377 2.10160 2.14052 2.17035 Alpha virt. eigenvalues -- 2.17829 2.24472 2.24962 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29989 2.32020 2.33737 2.36658 2.37549 Alpha virt. eigenvalues -- 2.38344 2.41930 2.42924 2.45240 2.45487 Alpha virt. eigenvalues -- 2.47735 2.48475 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55442 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62667 2.65630 2.70683 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74492 2.76871 2.77476 2.77827 Alpha virt. eigenvalues -- 2.78803 2.85035 2.86851 2.89115 2.92682 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05993 3.08746 3.13859 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25492 3.27215 3.28326 Alpha virt. eigenvalues -- 3.33203 3.35736 3.40857 3.41619 3.46805 Alpha virt. eigenvalues -- 3.54319 3.64620 3.76095 4.06088 4.19340 Alpha virt. eigenvalues -- 4.25305 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0.00279 105 3PZ 0.00275 106 12 C 1S 1.99227 107 2S 0.68618 108 2PX 0.70622 109 2PY 0.68370 110 2PZ 0.70752 111 3S 0.57360 112 3PX 0.29142 113 3PY 0.25753 114 3PZ 0.28567 115 4XX -0.00591 116 4YY -0.00427 117 4ZZ -0.00581 118 4XY 0.00671 119 4XZ 0.00532 120 4YZ 0.00702 121 13 H 1S 0.53739 122 2S 0.36440 123 3PX 0.00258 124 3PY 0.00281 125 3PZ 0.00646 126 14 H 1S 0.53340 127 2S 0.34685 128 3PX 0.00652 129 3PY 0.00279 130 3PZ 0.00274 131 15 C 1S 1.99202 132 2S 0.70958 133 2PX 0.60571 134 2PY 0.74791 135 2PZ 0.71900 136 3S 0.49298 137 3PX 0.40006 138 3PY 0.19156 139 3PZ 0.20153 140 4XX -0.02170 141 4YY -0.00111 142 4ZZ -0.00426 143 4XY 0.00628 144 4XZ 0.00476 145 4YZ 0.01149 146 16 H 1S 0.53809 147 2S 0.36933 148 3PX 0.00385 149 3PY 0.00353 150 3PZ 0.00561 151 17 C 1S 1.99202 152 2S 0.70957 153 2PX 0.60572 154 2PY 0.74791 155 2PZ 0.71900 156 3S 0.49298 157 3PX 0.40006 158 3PY 0.19156 159 3PZ 0.20153 160 4XX -0.02170 161 4YY -0.00111 162 4ZZ -0.00426 163 4XY 0.00628 164 4XZ 0.00476 165 4YZ 0.01149 166 18 H 1S 0.53809 167 2S 0.36933 168 3PX 0.00385 169 3PY 0.00353 170 3PZ 0.00561 171 19 O 1S 1.99235 172 2S 0.89707 173 2PX 0.90385 174 2PY 0.96604 175 2PZ 1.04383 176 3S 1.02148 177 3PX 0.49057 178 3PY 0.56387 179 3PZ 0.60440 180 4XX 0.00234 181 4YY -0.00214 182 4ZZ -0.00825 183 4XY 0.00883 184 4XZ 0.00471 185 4YZ 0.00587 186 20 O 1S 1.99235 187 2S 0.89707 188 2PX 0.90384 189 2PY 0.96602 190 2PZ 1.04385 191 3S 1.02149 192 3PX 0.49057 193 3PY 0.56386 194 3PZ 0.60443 195 4XX 0.00234 196 4YY -0.00214 197 4ZZ -0.00825 198 4XY 0.00883 199 4XZ 0.00471 200 4YZ 0.00587 201 21 C 1S 1.99198 202 2S 0.71895 203 2PX 0.67302 204 2PY 0.53289 205 2PZ 0.76890 206 3S 0.41937 207 3PX 0.17459 208 3PY 0.09461 209 3PZ 0.26941 210 4XX -0.00121 211 4YY 0.00390 212 4ZZ -0.00472 213 4XY 0.02522 214 4XZ 0.01518 215 4YZ 0.01255 216 22 H 1S 0.54564 217 2S 0.33169 218 3PX 0.00209 219 3PY 0.00107 220 3PZ 0.00775 221 23 H 1S 0.54475 222 2S 0.35759 223 3PX 0.00574 224 3PY 0.00116 225 3PZ 0.00379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967474 -0.024130 0.111969 -0.024670 -0.006193 0.001523 2 C -0.024130 4.967503 -0.006193 0.001523 0.111980 -0.024672 3 C 0.111969 -0.006193 4.863864 0.375795 0.509244 -0.044832 4 H -0.024670 0.001523 0.375795 0.596142 -0.044835 -0.000350 5 C -0.006193 0.111980 0.509244 -0.044835 4.863882 0.375792 6 H 0.001523 -0.024672 -0.044832 -0.000350 0.375792 0.596150 7 H 0.000183 0.372389 0.001023 -0.000047 -0.008896 -0.000276 8 H 0.372388 0.000183 -0.008893 -0.000276 0.001023 -0.000047 9 C -0.037165 0.370071 -0.008331 0.000207 -0.016314 -0.002765 10 H 0.001761 -0.037314 0.000505 -0.000488 -0.005763 0.007393 11 H 0.002361 -0.035076 0.000406 0.000013 0.002053 -0.000262 12 C 0.370089 -0.037159 -0.016301 -0.002770 -0.008328 0.000206 13 H -0.037322 0.001758 -0.005768 0.007397 0.000505 -0.000489 14 H -0.035073 0.002365 0.002052 -0.000262 0.000407 0.000013 15 C 0.559897 -0.045033 -0.014379 -0.000235 -0.027196 0.001154 16 H -0.047152 0.005745 -0.000075 -0.000106 0.000268 0.000012 17 C -0.045033 0.559872 -0.027205 0.001155 -0.014385 -0.000234 18 H 0.005745 -0.047153 0.000268 0.000012 -0.000075 -0.000106 19 O -0.020546 -0.000027 0.229504 -0.033541 -0.041712 0.002105 20 O -0.000026 -0.020553 -0.041710 0.002105 0.229500 -0.033543 21 C 0.001016 0.001017 -0.060596 0.005298 -0.060597 0.005298 22 H 0.000222 0.000222 0.004916 -0.000319 0.004914 -0.000319 23 H -0.000104 -0.000104 0.004741 0.000718 0.004742 0.000718 7 8 9 10 11 12 1 C 0.000183 0.372388 -0.037165 0.001761 0.002361 0.370089 2 C 0.372389 0.000183 0.370071 -0.037314 -0.035076 -0.037159 3 C 0.001023 -0.008893 -0.008331 0.000505 0.000406 -0.016301 4 H -0.000047 -0.000276 0.000207 -0.000488 0.000013 -0.002770 5 C -0.008896 0.001023 -0.016314 -0.005763 0.002053 -0.008328 6 H -0.000276 -0.000047 -0.002765 0.007393 -0.000262 0.000206 7 H 0.641147 -0.000004 -0.051643 -0.001713 -0.000862 0.005274 8 H -0.000004 0.641151 0.005274 -0.000169 -0.000116 -0.051646 9 C -0.051643 0.005274 4.967740 0.365187 0.378316 0.332936 10 H -0.001713 -0.000169 0.365187 0.660561 -0.043607 -0.029230 11 H -0.000862 -0.000116 0.378316 -0.043607 0.635973 -0.035255 12 C 0.005274 -0.051646 0.332936 -0.029230 -0.035255 4.967728 13 H -0.000169 -0.001710 -0.029228 -0.012932 0.004890 0.365181 14 H -0.000116 -0.000864 -0.035254 0.004888 -0.012370 0.378316 15 C 0.007073 -0.037073 -0.028525 0.000902 0.001869 -0.029268 16 H -0.000153 -0.008520 -0.000059 0.000016 -0.000002 0.005447 17 C -0.037075 0.007073 -0.029267 0.003702 -0.005957 -0.028529 18 H -0.008519 -0.000153 0.005447 -0.000195 -0.000057 -0.000059 19 O -0.000014 0.000674 0.000182 -0.000005 -0.000001 0.000339 20 O 0.000674 -0.000014 0.000340 0.000146 -0.000026 0.000181 21 C -0.000071 -0.000070 0.000009 -0.000011 0.000000 0.000009 22 H 0.000004 0.000004 -0.000003 -0.000001 0.000000 -0.000003 23 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 13 14 15 16 17 18 1 C -0.037322 -0.035073 0.559897 -0.047152 -0.045033 0.005745 2 C 0.001758 0.002365 -0.045033 0.005745 0.559872 -0.047153 3 C -0.005768 0.002052 -0.014379 -0.000075 -0.027205 0.000268 4 H 0.007397 -0.000262 -0.000235 -0.000106 0.001155 0.000012 5 C 0.000505 0.000407 -0.027196 0.000268 -0.014385 -0.000075 6 H -0.000489 0.000013 0.001154 0.000012 -0.000234 -0.000106 7 H -0.000169 -0.000116 0.007073 -0.000153 -0.037075 -0.008519 8 H -0.001710 -0.000864 -0.037073 -0.008520 0.007073 -0.000153 9 C -0.029228 -0.035254 -0.028525 -0.000059 -0.029267 0.005447 10 H -0.012932 0.004888 0.000902 0.000016 0.003702 -0.000195 11 H 0.004890 -0.012370 0.001869 -0.000002 -0.005957 -0.000057 12 C 0.365181 0.378316 -0.029268 0.005447 -0.028529 -0.000059 13 H 0.660581 -0.043611 0.003700 -0.000195 0.000902 0.000016 14 H -0.043611 0.635979 -0.005951 -0.000057 0.001867 -0.000001 15 C 0.003700 -0.005951 4.818117 0.376924 0.515917 -0.048274 16 H -0.000195 -0.000057 0.376924 0.643524 -0.048276 -0.007616 17 C 0.000902 0.001867 0.515917 -0.048276 4.818176 0.376925 18 H 0.000016 -0.000001 -0.048274 -0.007616 0.376925 0.643521 19 O 0.000147 -0.000026 0.001434 0.000500 0.002492 -0.000014 20 O -0.000005 -0.000001 0.002488 -0.000014 0.001433 0.000500 21 C -0.000011 0.000000 0.002102 0.000110 0.002104 0.000110 22 H -0.000001 0.000000 -0.000030 0.000092 -0.000030 0.000092 23 H 0.000001 0.000000 0.000171 0.000002 0.000171 0.000002 19 20 21 22 23 1 C -0.020546 -0.000026 0.001016 0.000222 -0.000104 2 C -0.000027 -0.020553 0.001017 0.000222 -0.000104 3 C 0.229504 -0.041710 -0.060596 0.004916 0.004741 4 H -0.033541 0.002105 0.005298 -0.000319 0.000718 5 C -0.041712 0.229500 -0.060597 0.004914 0.004742 6 H 0.002105 -0.033543 0.005298 -0.000319 0.000718 7 H -0.000014 0.000674 -0.000071 0.000004 0.000000 8 H 0.000674 -0.000014 -0.000070 0.000004 0.000000 9 C 0.000182 0.000340 0.000009 -0.000003 0.000003 10 H -0.000005 0.000146 -0.000011 -0.000001 0.000001 11 H -0.000001 -0.000026 0.000000 0.000000 0.000000 12 C 0.000339 0.000181 0.000009 -0.000003 0.000003 13 H 0.000147 -0.000005 -0.000011 -0.000001 0.000001 14 H -0.000026 -0.000001 0.000000 0.000000 0.000000 15 C 0.001434 0.002488 0.002102 -0.000030 0.000171 16 H 0.000500 -0.000014 0.000110 0.000092 0.000002 17 C 0.002492 0.001433 0.002104 -0.000030 0.000171 18 H -0.000014 0.000500 0.000110 0.000092 0.000002 19 O 8.217347 -0.045902 0.265490 -0.033606 -0.050000 20 O -0.045902 8.217375 0.265490 -0.033607 -0.050000 21 C 0.265490 0.265490 4.533646 0.379872 0.354449 22 H -0.033606 -0.033607 0.379872 0.635422 -0.069602 23 H -0.050000 -0.050000 0.354449 -0.069602 0.717109 Mulliken charges: 1 1 C -0.117215 2 C -0.117216 3 C 0.129995 4 H 0.117533 5 C 0.129984 6 H 0.117529 7 H 0.081790 8 H 0.081785 9 C -0.187160 10 H 0.086365 11 H 0.107704 12 C -0.187163 13 H 0.086361 14 H 0.107698 15 C -0.055784 16 H 0.079584 17 C -0.055798 18 H 0.079584 19 O -0.494821 20 O -0.494834 21 C 0.305337 22 H 0.111762 23 H 0.086981 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035430 2 C -0.035426 3 C 0.247528 5 C 0.247513 9 C 0.006909 12 C 0.006896 15 C 0.023800 17 C 0.023786 19 O -0.494821 20 O -0.494834 21 C 0.504079 APT charges: 1 1 C 0.094563 2 C 0.094612 3 C 0.310194 4 H 0.011985 5 C 0.310178 6 H 0.011994 7 H -0.021797 8 H -0.021804 9 C 0.091083 10 H -0.044352 11 H -0.050453 12 C 0.091088 13 H -0.044357 14 H -0.050450 15 C -0.069986 16 H 0.009611 17 C -0.070070 18 H 0.009612 19 O -0.645932 20 O -0.645914 21 C 0.807139 22 H -0.050821 23 H -0.126122 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072759 2 C 0.072816 3 C 0.322179 5 C 0.322171 9 C -0.003723 12 C -0.003719 15 C -0.060375 17 C -0.060457 19 O -0.645932 20 O -0.645914 21 C 0.630196 Electronic spatial extent (au): = 1484.5278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1345 Y= 0.0001 Z= -1.0824 Tot= 1.0907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4510 YY= -66.3477 ZZ= -62.1797 XY= 0.0004 XZ= 2.8319 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5418 YY= -2.3549 ZZ= 1.8131 XY= 0.0004 XZ= 2.8319 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8760 YYY= 0.0006 ZZZ= -0.9539 XYY= -4.1261 XXY= 0.0009 XXZ= 0.4497 XZZ= 10.9229 YZZ= 0.0004 YYZ= -2.7882 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8450 YYYY= -453.9198 ZZZZ= -375.3056 XXXY= 0.0034 XXXZ= 18.8841 YYYX= -0.0010 YYYZ= 0.0000 ZZZX= 10.4146 ZZZY= 0.0025 XXYY= -281.2531 XXZZ= -254.8939 YYZZ= -134.6237 XXYZ= -0.0023 YYXZ= 1.2663 ZZXY= 0.0001 N-N= 6.492873166173D+02 E-N=-2.463731237576D+03 KE= 4.958946782041D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168651 29.026233 2 O -19.168643 29.026419 3 O -10.286947 15.888969 4 O -10.237827 15.881346 5 O -10.237223 15.892869 6 O -10.186002 15.882232 7 O -10.185833 15.888496 8 O -10.185289 15.892384 9 O -10.185274 15.885630 10 O -10.169312 15.876961 11 O -10.168820 15.886701 12 O -1.102317 2.293199 13 O -1.006618 2.786104 14 O -0.831091 1.397119 15 O -0.761224 1.736986 16 O -0.736251 1.479450 17 O -0.730189 1.516979 18 O -0.641482 1.873020 19 O -0.607598 1.687555 20 O -0.606646 1.521598 21 O -0.585230 1.409147 22 O -0.528299 1.343730 23 O -0.500148 1.235662 24 O -0.494168 0.985926 25 O -0.470213 1.375193 26 O -0.452818 1.139091 27 O -0.450784 1.552657 28 O -0.439635 1.444979 29 O -0.408827 1.373791 30 O -0.396874 1.221316 31 O -0.388219 1.327118 32 O -0.379310 1.734935 33 O -0.362452 1.610053 34 O -0.351006 2.008394 35 O -0.345861 1.369668 36 O -0.328620 2.072685 37 O -0.322255 1.466567 38 O -0.316974 1.375525 39 O -0.274826 1.485614 40 O -0.196860 1.364825 41 O -0.190930 1.730214 42 V -0.005200 1.487572 43 V 0.014633 1.606569 44 V 0.080985 0.916311 45 V 0.108332 1.696289 46 V 0.112365 1.189567 47 V 0.119723 0.933920 48 V 0.130475 1.026724 49 V 0.133628 1.176891 50 V 0.144417 1.764255 51 V 0.154328 1.482264 52 V 0.169335 1.329751 53 V 0.171398 1.174439 54 V 0.175000 1.491822 55 V 0.179412 1.648236 56 V 0.197286 1.279433 57 V 0.203284 1.209702 58 V 0.211857 2.231879 59 V 0.242207 1.370275 60 V 0.242293 1.417800 61 V 0.247983 1.298540 62 V 0.304658 1.654469 63 V 0.315373 1.455462 64 V 0.326510 1.785977 65 V 0.374446 2.399162 66 V 0.432946 1.965935 67 V 0.468330 1.801590 68 V 0.479458 1.845987 69 V 0.483600 1.697199 70 V 0.501959 1.973072 71 V 0.528601 2.056690 72 V 0.531495 2.121603 73 V 0.545314 2.658189 74 V 0.568189 2.009604 75 V 0.571702 2.111195 76 V 0.574409 1.878367 77 V 0.579850 2.302182 78 V 0.604815 2.032065 79 V 0.617120 1.909326 80 V 0.643114 2.544361 81 V 0.649920 2.596717 82 V 0.678481 2.400205 83 V 0.685250 2.202218 84 V 0.719081 2.403480 85 V 0.731807 2.492680 86 V 0.737237 2.069736 87 V 0.756622 2.594947 88 V 0.793089 2.648122 89 V 0.800030 2.447523 90 V 0.812033 2.574526 91 V 0.825482 2.484890 92 V 0.832385 2.418423 93 V 0.834010 2.608156 94 V 0.842920 2.339072 95 V 0.846805 2.592502 96 V 0.866881 2.402253 97 V 0.868541 2.574898 98 V 0.878260 2.663519 99 V 0.883183 2.364500 100 V 0.885866 2.456048 101 V 0.903835 2.566404 102 V 0.934205 2.494668 103 V 0.937536 2.627613 104 V 0.962588 2.425954 105 V 0.972531 2.799716 106 V 1.007173 2.574864 107 V 1.035425 2.338750 108 V 1.053936 2.686133 109 V 1.108613 2.434772 110 V 1.109249 2.619434 111 V 1.127813 2.504026 112 V 1.139314 2.850216 113 V 1.175051 2.704173 114 V 1.188945 2.358157 115 V 1.243601 2.394490 116 V 1.268574 2.649711 117 V 1.291632 2.452643 118 V 1.299740 2.987046 119 V 1.351179 2.490905 120 V 1.355299 2.457222 121 V 1.392036 2.506878 122 V 1.418918 2.577461 123 V 1.439473 2.598818 124 V 1.467257 2.603686 125 V 1.525021 2.817963 126 V 1.534540 2.746163 127 V 1.587127 2.711131 128 V 1.612284 2.746539 129 V 1.631764 2.760331 130 V 1.672271 2.689897 131 V 1.691653 2.728289 132 V 1.692860 2.837491 133 V 1.726026 3.017944 134 V 1.750140 2.893483 135 V 1.828635 3.038887 136 V 1.842195 3.113453 137 V 1.848383 3.109156 138 V 1.874969 3.088028 139 V 1.878894 3.123800 140 V 1.893086 3.191142 141 V 1.894653 3.092078 142 V 1.928986 3.059880 143 V 1.929187 3.274937 144 V 1.944040 3.357063 145 V 1.949345 3.788462 146 V 1.964339 3.320491 147 V 1.979108 3.229074 148 V 2.006764 3.316012 149 V 2.009786 3.273743 150 V 2.044184 3.267828 151 V 2.044608 3.196601 152 V 2.055511 3.261363 153 V 2.083770 3.244382 154 V 2.101601 3.397183 155 V 2.140517 3.307194 156 V 2.170353 3.340989 157 V 2.178288 3.509461 158 V 2.244718 3.494188 159 V 2.249622 3.395914 160 V 2.263737 3.201295 161 V 2.276989 3.444327 162 V 2.299893 3.590010 163 V 2.320198 3.622384 164 V 2.337365 3.579488 165 V 2.366581 3.509935 166 V 2.375492 3.514808 167 V 2.383443 3.645308 168 V 2.419303 3.546152 169 V 2.429236 3.603341 170 V 2.452396 3.675905 171 V 2.454875 3.503486 172 V 2.477351 3.674545 173 V 2.484748 3.736549 174 V 2.499216 3.522381 175 V 2.530749 3.789713 176 V 2.542979 3.702083 177 V 2.554425 3.743734 178 V 2.555990 3.726677 179 V 2.584067 3.741517 180 V 2.591348 3.878055 181 V 2.595239 3.655181 182 V 2.613088 3.790474 183 V 2.626674 3.924480 184 V 2.656300 3.980215 185 V 2.706834 3.819824 186 V 2.731840 4.060908 187 V 2.740727 3.977983 188 V 2.744923 4.004062 189 V 2.768714 3.983307 190 V 2.774758 3.824931 191 V 2.778271 4.075466 192 V 2.788034 4.224917 193 V 2.850346 4.226686 194 V 2.868509 4.589978 195 V 2.891153 4.105086 196 V 2.926820 4.213276 197 V 2.962953 4.313972 198 V 2.982409 4.342980 199 V 3.059933 4.618618 200 V 3.087455 4.566765 201 V 3.138591 4.927164 202 V 3.232519 4.930054 203 V 3.242781 5.004759 204 V 3.254922 4.780668 205 V 3.272153 5.058922 206 V 3.283261 5.042682 207 V 3.332028 5.049407 208 V 3.357357 5.092830 209 V 3.408570 5.023707 210 V 3.416188 5.059407 211 V 3.468046 5.253454 212 V 3.543188 5.190227 213 V 3.646199 5.823392 214 V 3.760949 5.663593 215 V 4.060882 10.844893 216 V 4.193398 10.096414 217 V 4.253052 10.755328 218 V 4.384808 10.037671 219 V 4.407667 10.112844 220 V 4.486313 10.199631 221 V 4.505340 9.839908 222 V 4.582549 10.331118 223 V 4.693472 10.338326 224 V 4.780081 10.414924 225 V 5.042973 11.563893 Total kinetic energy from orbitals= 4.958946782041D+02 Exact polarizability: 114.278 -0.001 96.972 -1.759 -0.001 95.988 Approx polarizability: 164.576 -0.003 178.094 -17.137 -0.004 168.039 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 --- -522.9995 -5.8588 -4.5656 -4.4941 -0.0010 -0.0009 Low frequencies --- -0.0008 66.2093 109.5640 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1738437 6.5682791 5.5726305 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 -- -522.9995 66.1992 109.5633 Red. masses -- 7.0509 3.4199 2.2778 Frc consts -- 1.1363 0.0088 0.0161 IR Inten -- 0.5181 0.3246 1.3476 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 2 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 3 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 4 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 5 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 6 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 7 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 8 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 9 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 10 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 11 1 0.06 -0.02 0.15 0.01 0.00 0.33 -0.01 0.00 0.08 12 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 13 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 14 1 0.06 0.02 0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 15 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 16 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.10 0.00 -0.03 17 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 18 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.10 0.00 -0.03 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.56 0.00 0.35 23 1 -0.01 0.00 0.01 0.00 -0.02 0.00 0.13 0.00 0.62 4 5 6 A A A Frequencies -- 132.0067 162.5624 167.1097 Red. masses -- 4.3937 2.6095 4.6869 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0198 0.0411 1.0341 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 2 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 3 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 4 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.08 5 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 6 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.08 7 1 -0.31 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 8 1 0.31 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 9 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.04 10 1 -0.22 -0.16 0.12 0.40 0.13 -0.09 -0.18 0.00 0.01 11 1 -0.20 0.19 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.15 12 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.04 13 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 14 1 0.20 0.19 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 15 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 16 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.38 0.00 -0.21 17 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 18 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.38 0.00 -0.21 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.19 0.00 -0.07 23 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.24 7 8 9 A A A Frequencies -- 233.0309 265.3191 391.5449 Red. masses -- 4.1750 4.0960 3.2643 Frc consts -- 0.1336 0.1699 0.2949 IR Inten -- 0.0766 0.7661 3.5944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 2 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 3 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.10 0.00 0.17 4 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 5 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.10 0.00 0.17 6 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 7 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 8 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 9 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 10 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.18 0.01 -0.06 11 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.06 -0.02 -0.30 12 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 13 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.18 -0.01 -0.06 14 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.06 0.02 -0.30 15 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 16 1 -0.08 -0.03 0.06 0.01 0.01 0.09 0.33 0.02 -0.16 17 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 18 1 0.08 -0.03 -0.06 0.01 -0.01 0.09 0.33 -0.02 -0.16 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.04 0.00 0.01 22 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.02 23 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 10 11 12 A A A Frequencies -- 527.8771 548.8419 582.5851 Red. masses -- 3.2740 5.4730 3.7754 Frc consts -- 0.5375 0.9713 0.7550 IR Inten -- 2.8729 0.0042 1.3019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.05 -0.08 -0.06 -0.16 -0.07 0.03 0.03 2 6 0.09 0.02 -0.05 0.08 -0.06 0.16 0.07 0.03 -0.03 3 6 0.12 0.01 -0.10 -0.01 0.02 0.02 -0.20 -0.01 0.22 4 1 0.05 0.05 -0.03 0.00 0.04 0.03 -0.36 0.06 0.34 5 6 -0.12 0.01 0.10 0.01 0.02 -0.02 0.20 -0.01 -0.22 6 1 -0.05 0.05 0.03 0.00 0.04 -0.03 0.36 0.06 -0.34 7 1 -0.04 0.00 0.02 -0.09 -0.07 -0.10 0.04 0.03 0.02 8 1 0.04 0.00 -0.02 0.09 -0.07 0.10 -0.04 0.03 -0.02 9 6 0.01 -0.02 0.01 0.16 0.21 0.14 0.03 -0.01 0.00 10 1 -0.14 -0.05 -0.01 0.25 0.16 0.18 -0.10 -0.03 -0.01 11 1 0.07 -0.03 0.20 0.17 0.13 0.06 0.07 -0.02 0.16 12 6 -0.01 -0.02 -0.01 -0.16 0.21 -0.14 -0.03 -0.01 0.00 13 1 0.14 -0.05 0.01 -0.25 0.16 -0.18 0.10 -0.03 0.01 14 1 -0.07 -0.03 -0.20 -0.17 0.13 -0.06 -0.07 -0.02 -0.16 15 6 0.23 -0.03 -0.08 -0.07 -0.18 -0.20 0.12 0.03 -0.03 16 1 0.52 -0.08 -0.20 -0.04 -0.02 -0.32 0.27 0.01 -0.09 17 6 -0.23 -0.03 0.08 0.07 -0.18 0.20 -0.12 0.03 0.03 18 1 -0.52 -0.08 0.20 0.04 -0.02 0.32 -0.27 0.01 0.09 19 8 -0.03 0.01 0.05 0.02 0.01 0.00 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 -0.02 0.01 0.00 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 23 1 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 596.8542 701.2130 744.3519 Red. masses -- 5.4456 1.1726 6.5394 Frc consts -- 1.1430 0.3397 2.1347 IR Inten -- 2.3499 18.3919 1.4471 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 2 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 3 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 4 1 -0.21 -0.01 0.16 -0.26 0.07 0.21 -0.01 -0.27 -0.13 5 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 6 1 -0.21 0.01 0.16 -0.26 -0.07 0.21 -0.01 0.27 -0.13 7 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 8 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 9 6 0.13 -0.05 0.13 0.00 -0.01 0.00 0.00 0.01 -0.01 10 1 -0.09 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.03 -0.01 11 1 0.09 0.10 0.21 0.00 0.00 0.01 0.01 0.03 0.06 12 6 0.13 0.05 0.13 0.00 0.01 0.00 0.00 -0.01 -0.01 13 1 -0.09 -0.04 0.05 0.00 0.02 0.00 -0.06 0.03 -0.01 14 1 0.09 -0.10 0.21 0.00 0.00 0.01 0.01 -0.03 0.06 15 6 -0.07 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 16 1 -0.03 -0.21 -0.08 0.37 -0.03 -0.18 -0.20 0.05 0.09 17 6 -0.07 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 18 1 -0.03 0.21 -0.08 0.37 0.03 -0.18 -0.20 -0.05 0.09 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 23 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 16 17 18 A A A Frequencies -- 777.7478 816.5011 817.5985 Red. masses -- 1.1463 1.5043 1.6579 Frc consts -- 0.4085 0.5909 0.6529 IR Inten -- 15.5552 26.7038 0.3256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 0.02 0.02 -0.02 -0.03 -0.06 0.01 2 6 -0.01 -0.04 0.01 -0.02 0.02 0.02 0.03 -0.06 -0.01 3 6 -0.01 0.02 0.00 0.11 -0.06 0.02 0.06 -0.06 0.02 4 1 0.37 -0.18 -0.33 -0.37 0.20 0.43 -0.13 0.04 0.19 5 6 -0.01 -0.02 0.00 -0.11 -0.06 -0.02 -0.06 -0.06 -0.02 6 1 0.37 0.18 -0.33 0.37 0.20 -0.43 0.13 0.04 -0.19 7 1 0.12 -0.02 -0.04 0.12 0.04 -0.07 -0.48 -0.14 0.29 8 1 0.12 0.02 -0.04 -0.12 0.04 0.07 0.48 -0.14 -0.29 9 6 -0.02 -0.02 0.03 -0.05 -0.01 -0.01 0.04 0.02 -0.01 10 1 0.20 0.11 0.02 0.09 0.02 0.01 -0.08 0.03 -0.04 11 1 -0.05 -0.11 -0.20 -0.10 0.01 -0.15 0.08 0.02 0.11 12 6 -0.02 0.02 0.03 0.05 -0.01 0.01 -0.04 0.02 0.01 13 1 0.20 -0.11 0.02 -0.09 0.01 -0.01 0.08 0.03 0.04 14 1 -0.05 0.11 -0.21 0.10 0.01 0.15 -0.08 0.02 -0.11 15 6 -0.04 0.00 0.02 0.01 -0.01 -0.05 -0.07 0.04 0.07 16 1 0.28 -0.08 -0.09 -0.20 0.05 0.02 0.22 0.01 -0.06 17 6 -0.04 0.00 0.02 -0.01 -0.01 0.05 0.07 0.04 -0.07 18 1 0.28 0.08 -0.09 0.20 0.05 -0.02 -0.22 0.01 0.06 19 8 0.00 0.01 0.00 -0.02 0.01 -0.01 0.03 0.04 0.02 20 8 0.00 -0.01 0.00 0.02 0.01 0.01 -0.03 0.04 -0.02 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 23 1 0.01 0.00 0.00 0.00 0.10 0.00 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 833.5488 845.7666 866.0653 Red. masses -- 1.7083 1.8830 3.8551 Frc consts -- 0.6993 0.7936 1.7037 IR Inten -- 1.0429 1.4232 11.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.05 -0.07 -0.08 -0.02 0.01 -0.03 0.00 2 6 0.00 0.06 -0.05 -0.07 0.08 -0.02 -0.01 -0.03 0.00 3 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.10 4 1 -0.13 0.07 0.12 0.17 -0.10 -0.16 -0.31 0.38 0.15 5 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.10 6 1 -0.13 -0.08 0.12 0.17 0.10 -0.16 0.31 0.38 -0.15 7 1 -0.12 0.05 -0.11 -0.26 0.06 -0.03 -0.22 -0.06 0.12 8 1 -0.12 -0.05 -0.11 -0.26 -0.06 -0.03 0.22 -0.06 -0.12 9 6 0.00 0.10 0.12 0.12 0.10 0.04 0.01 0.01 -0.01 10 1 0.34 0.40 0.06 -0.14 -0.10 0.07 -0.03 0.00 -0.01 11 1 0.02 -0.22 -0.24 0.11 0.30 0.28 0.03 0.01 0.05 12 6 0.00 -0.10 0.12 0.12 -0.10 0.04 -0.01 0.00 0.01 13 1 0.34 -0.40 0.06 -0.14 0.10 0.07 0.03 0.00 0.01 14 1 0.02 0.22 -0.24 0.11 -0.30 0.28 -0.03 0.01 -0.05 15 6 -0.01 0.00 -0.06 -0.05 -0.01 -0.02 -0.04 0.01 0.03 16 1 -0.13 0.02 -0.01 0.26 0.02 -0.20 0.15 -0.01 -0.05 17 6 -0.01 0.00 -0.06 -0.05 0.01 -0.02 0.04 0.01 -0.03 18 1 -0.13 -0.02 -0.01 0.26 -0.02 -0.20 -0.15 -0.01 0.05 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 -0.10 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 0.10 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 -0.01 0.00 -0.01 0.02 0.00 0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 923.1186 959.7875 960.8217 Red. masses -- 2.1410 1.2919 1.7757 Frc consts -- 1.0749 0.7012 0.9658 IR Inten -- 0.7702 0.1629 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 0.03 -0.07 0.00 0.01 -0.01 -0.10 0.00 2 6 -0.08 0.13 -0.03 -0.07 0.00 0.01 0.01 -0.10 0.00 3 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 4 1 -0.05 0.03 0.07 0.08 -0.16 -0.12 -0.04 0.01 0.00 5 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 6 1 0.05 0.03 -0.07 0.08 0.16 -0.12 0.04 0.01 0.00 7 1 -0.25 0.12 -0.08 0.40 0.08 -0.36 -0.03 -0.11 0.10 8 1 0.25 0.12 0.08 0.40 -0.08 -0.36 0.03 -0.11 -0.10 9 6 0.10 -0.04 0.10 0.02 0.03 0.01 0.07 0.04 0.01 10 1 0.22 -0.25 0.21 -0.01 -0.02 0.03 -0.09 0.05 -0.02 11 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.09 0.07 0.12 12 6 -0.10 -0.04 -0.10 0.02 -0.03 0.01 -0.07 0.04 -0.01 13 1 -0.22 -0.25 -0.21 -0.01 0.02 0.03 0.09 0.05 0.02 14 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.09 0.07 -0.12 15 6 0.02 -0.04 0.05 0.05 0.02 -0.01 0.13 0.04 0.03 16 1 -0.09 -0.23 0.24 -0.31 0.09 0.13 -0.53 0.12 0.32 17 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 -0.12 0.04 -0.03 18 1 0.09 -0.23 -0.24 -0.32 -0.09 0.14 0.53 0.12 -0.32 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 970.1224 1007.0421 1015.1336 Red. masses -- 3.5650 1.7362 5.8040 Frc consts -- 1.9768 1.0374 3.5239 IR Inten -- 62.0083 6.5496 2.2734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 2 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 3 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 4 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 5 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 6 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.13 0.13 7 1 -0.07 0.03 0.00 -0.50 -0.01 0.25 -0.12 -0.05 -0.04 8 1 0.07 0.03 0.00 0.50 -0.01 -0.25 -0.12 0.05 -0.04 9 6 -0.03 -0.01 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.02 10 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 11 1 -0.02 -0.03 -0.02 -0.05 -0.04 -0.05 0.01 -0.04 0.02 12 6 0.03 -0.01 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 13 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 14 1 0.02 -0.03 0.02 0.05 -0.04 0.05 0.01 0.04 0.02 15 6 -0.02 -0.02 -0.02 0.00 -0.05 -0.10 -0.01 0.04 0.03 16 1 -0.02 -0.02 -0.02 -0.34 0.04 0.02 0.09 0.05 -0.02 17 6 0.02 -0.02 0.02 0.00 -0.05 0.10 -0.01 -0.04 0.03 18 1 0.02 -0.02 0.02 0.34 0.04 -0.02 0.09 -0.05 -0.02 19 8 -0.06 0.17 0.02 0.00 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 0.00 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 0.02 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.51 0.00 0.00 0.05 0.00 -0.31 0.00 -0.16 23 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 -0.21 28 29 30 A A A Frequencies -- 1022.4352 1044.4241 1068.8893 Red. masses -- 2.8216 2.0374 1.8666 Frc consts -- 1.7378 1.3094 1.2565 IR Inten -- 4.5583 5.0426 80.0344 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.13 -0.04 -0.08 -0.04 0.04 -0.04 0.00 0.01 2 6 0.04 -0.13 -0.04 0.08 -0.04 -0.04 -0.04 0.00 0.01 3 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.05 0.10 -0.04 4 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 5 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.05 -0.10 -0.04 6 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 7 1 -0.19 -0.16 -0.33 -0.12 -0.08 0.08 0.14 0.02 -0.06 8 1 -0.19 0.16 -0.33 0.12 -0.08 -0.08 0.14 -0.02 -0.06 9 6 -0.03 0.15 -0.05 -0.09 0.01 0.15 0.01 0.01 0.01 10 1 -0.18 0.31 -0.14 0.40 0.14 0.19 0.03 -0.06 0.04 11 1 -0.04 0.19 -0.05 -0.21 -0.05 -0.40 -0.05 0.15 -0.04 12 6 -0.03 -0.15 -0.05 0.09 0.01 -0.15 0.01 -0.01 0.01 13 1 -0.18 -0.31 -0.14 -0.40 0.14 -0.19 0.03 0.06 0.04 14 1 -0.04 -0.19 -0.05 0.21 -0.05 0.40 -0.05 -0.15 -0.04 15 6 0.01 0.12 0.13 0.04 0.02 0.06 0.01 -0.04 -0.01 16 1 0.18 0.10 0.07 0.06 0.02 0.05 -0.03 -0.10 0.05 17 6 0.01 -0.12 0.13 -0.04 0.02 -0.06 0.01 0.04 -0.01 18 1 0.18 -0.10 0.07 -0.06 0.02 -0.05 -0.03 0.10 0.05 19 8 0.01 0.02 0.01 0.01 0.00 0.00 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 0.00 0.09 0.00 0.03 21 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 -0.01 22 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 23 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.12 31 32 33 A A A Frequencies -- 1077.9242 1107.4438 1157.9006 Red. masses -- 3.0385 1.7213 1.5082 Frc consts -- 2.0801 1.2438 1.1914 IR Inten -- 1.2378 4.9629 8.3169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 2 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 3 6 0.13 0.00 0.18 -0.02 0.01 -0.01 0.02 0.03 0.01 4 1 0.60 -0.07 -0.07 0.05 0.08 0.02 0.07 0.12 0.06 5 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 0.02 -0.03 0.01 6 1 -0.60 -0.07 0.07 0.05 -0.08 0.02 0.07 -0.12 0.06 7 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 -0.01 0.00 -0.05 8 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 -0.01 0.00 -0.05 9 6 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 10 1 0.02 0.03 0.01 0.11 -0.18 0.08 0.02 -0.04 0.02 11 1 0.00 -0.03 -0.04 0.09 -0.24 0.07 -0.01 0.01 -0.01 12 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 13 1 -0.02 0.03 -0.01 0.11 0.18 0.08 0.02 0.04 0.02 14 1 0.00 -0.03 0.04 0.09 0.24 0.07 -0.01 -0.01 -0.01 15 6 0.01 0.00 0.01 0.00 0.10 0.04 0.00 0.00 0.00 16 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 -0.03 0.02 17 6 -0.01 0.00 -0.01 0.00 -0.10 0.04 0.00 0.00 0.00 18 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 0.03 0.02 19 8 -0.12 0.05 -0.09 0.01 0.00 0.00 -0.02 0.02 0.04 20 8 0.12 0.05 0.09 0.01 0.00 0.00 -0.02 -0.02 0.04 21 6 0.00 -0.14 0.00 -0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.01 0.00 0.03 0.00 0.00 -0.71 0.00 -0.01 23 1 0.00 0.30 0.00 -0.03 0.00 -0.02 0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1181.5955 1185.4363 1196.5911 Red. masses -- 1.1238 1.1605 2.1787 Frc consts -- 0.9244 0.9608 1.8380 IR Inten -- 43.6315 0.0070 263.6418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.00 0.00 0.00 3 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.07 -0.04 -0.07 4 1 0.01 -0.03 -0.05 0.03 0.00 -0.01 -0.38 -0.38 -0.22 5 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.07 0.04 -0.07 6 1 0.01 0.03 -0.05 -0.03 0.00 0.01 -0.38 0.38 -0.22 7 1 0.23 0.02 0.34 -0.24 -0.05 -0.49 -0.11 0.00 -0.15 8 1 0.23 -0.02 0.34 0.24 -0.05 0.49 -0.11 0.00 -0.15 9 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 10 1 -0.14 0.29 -0.14 0.02 -0.07 0.03 0.03 -0.08 0.03 11 1 0.03 -0.01 0.04 0.04 -0.10 0.02 0.05 -0.12 0.04 12 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 13 1 -0.14 -0.29 -0.14 -0.02 -0.07 -0.03 0.03 0.08 0.03 14 1 0.03 0.01 0.04 -0.04 -0.10 -0.02 0.05 0.12 0.04 15 6 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 16 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.02 -0.18 0.10 17 6 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 18 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.02 0.18 0.10 19 8 0.03 0.00 0.02 0.00 0.00 0.00 0.12 -0.03 0.09 20 8 0.03 0.00 0.02 0.00 0.00 0.00 0.12 0.03 0.09 21 6 -0.03 0.00 -0.03 0.00 0.00 0.00 -0.12 0.00 -0.06 22 1 -0.10 0.00 -0.01 0.00 -0.01 0.00 -0.17 0.00 -0.04 23 1 0.03 0.00 0.04 0.00 0.01 0.00 -0.03 0.00 0.06 37 38 39 A A A Frequencies -- 1206.2738 1224.4306 1280.9817 Red. masses -- 1.0779 1.1058 1.0912 Frc consts -- 0.9241 0.9768 1.0549 IR Inten -- 0.3489 2.7671 3.4837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 2 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 3 6 -0.02 0.00 -0.03 0.01 0.00 -0.01 0.01 0.01 0.01 4 1 0.03 0.08 0.02 -0.12 -0.07 -0.02 -0.01 -0.05 -0.03 5 6 0.02 0.00 0.03 0.01 0.00 -0.01 -0.01 0.01 -0.01 6 1 -0.03 0.08 -0.02 -0.12 0.07 -0.02 0.01 -0.05 0.03 7 1 0.00 0.00 0.00 -0.01 -0.02 0.13 -0.03 -0.01 -0.01 8 1 0.00 0.00 0.00 -0.01 0.02 0.13 0.03 -0.01 0.01 9 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 -0.01 -0.03 10 1 0.00 0.00 0.00 0.14 -0.21 0.15 0.08 -0.42 0.14 11 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.49 -0.15 12 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 -0.01 0.03 13 1 0.00 0.00 0.00 0.14 0.21 0.15 -0.08 -0.42 -0.13 14 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.49 0.15 15 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 16 1 0.00 -0.01 0.00 -0.02 0.18 -0.09 0.01 0.02 -0.01 17 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 18 1 0.00 -0.01 0.00 -0.02 -0.18 -0.09 -0.01 0.02 0.01 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.74 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 40 41 42 A A A Frequencies -- 1300.8718 1315.7633 1359.3611 Red. masses -- 1.2560 1.9280 1.3331 Frc consts -- 1.2523 1.9666 1.4514 IR Inten -- 0.6177 8.6561 0.9237 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 2 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 3 6 -0.06 -0.06 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 4 1 0.36 0.46 0.22 0.13 0.07 0.02 0.01 0.00 0.00 5 6 0.06 -0.06 0.05 -0.02 0.02 0.00 0.00 0.00 0.00 6 1 -0.36 0.46 -0.22 0.13 -0.07 0.02 -0.01 0.00 0.00 7 1 0.01 0.00 -0.01 0.06 -0.02 0.04 0.16 -0.01 0.28 8 1 -0.01 0.00 0.01 0.06 0.02 0.04 -0.16 -0.01 -0.28 9 6 0.00 0.00 0.00 -0.06 0.13 -0.05 -0.05 0.08 -0.05 10 1 0.00 -0.05 0.01 0.23 -0.42 0.23 0.18 -0.37 0.17 11 1 -0.02 0.04 -0.02 0.13 -0.27 0.13 0.13 -0.29 0.13 12 6 0.00 0.00 0.00 -0.06 -0.13 -0.05 0.05 0.08 0.05 13 1 0.00 -0.05 -0.01 0.23 0.42 0.23 -0.18 -0.37 -0.17 14 1 0.02 0.04 0.02 0.13 0.27 0.13 -0.13 -0.29 -0.13 15 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 16 1 0.00 -0.02 0.01 -0.04 0.14 -0.12 -0.03 0.22 -0.12 17 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 18 1 0.00 -0.02 -0.01 -0.04 -0.14 -0.12 0.03 0.22 0.12 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1396.4389 1452.0661 1455.9803 Red. masses -- 1.5739 1.3485 2.7888 Frc consts -- 1.8083 1.6753 3.4832 IR Inten -- 2.6861 4.8765 55.3842 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.08 0.00 0.00 0.00 -0.07 0.06 -0.07 2 6 -0.06 0.04 -0.08 0.00 0.00 0.00 -0.07 -0.06 -0.07 3 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.22 0.01 4 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.40 -0.16 -0.17 5 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.22 0.01 6 1 0.00 0.00 0.00 -0.11 0.15 -0.05 -0.40 0.16 -0.17 7 1 0.16 0.05 0.33 0.01 0.00 0.01 0.20 -0.04 0.15 8 1 -0.16 0.05 -0.33 -0.01 0.00 -0.01 0.20 0.04 0.15 9 6 0.06 -0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 10 1 -0.10 0.22 -0.07 -0.01 0.00 0.00 0.01 -0.20 0.10 11 1 -0.05 0.17 -0.08 -0.01 0.01 -0.02 0.12 -0.24 0.04 12 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 13 1 0.10 0.22 0.07 0.01 0.00 0.00 0.01 0.20 0.10 14 1 0.05 0.17 0.08 0.01 0.01 0.02 0.12 0.24 0.04 15 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 -0.08 0.05 16 1 -0.06 0.41 -0.26 0.00 0.01 -0.01 0.02 0.09 -0.06 17 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 0.08 0.05 18 1 0.06 0.41 0.26 0.00 0.01 0.01 0.02 -0.09 -0.06 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.02 22 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 23 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 46 47 48 A A A Frequencies -- 1475.5969 1500.6877 1522.8943 Red. masses -- 1.8950 1.0932 1.1547 Frc consts -- 2.4310 1.4505 1.5778 IR Inten -- 13.3770 0.7424 8.9403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.13 0.00 0.00 0.01 0.00 -0.01 0.01 2 6 -0.06 0.01 -0.13 0.00 0.00 -0.01 0.00 0.01 0.01 3 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 4 1 0.06 0.03 0.05 -0.02 -0.01 0.00 -0.07 -0.03 -0.04 5 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 6 1 0.06 -0.03 0.05 0.02 -0.01 0.00 -0.07 0.03 -0.04 7 1 0.21 0.01 0.47 0.01 0.00 0.02 -0.02 0.00 -0.02 8 1 0.21 -0.01 0.47 -0.01 0.00 -0.02 -0.02 0.00 -0.02 9 6 0.01 0.02 0.01 0.03 0.04 0.03 -0.04 -0.03 -0.04 10 1 0.12 -0.08 0.08 -0.45 -0.21 0.01 0.45 0.22 -0.02 11 1 0.06 -0.05 0.08 -0.01 -0.24 -0.43 0.01 0.24 0.42 12 6 0.01 -0.02 0.01 -0.03 0.04 -0.03 -0.04 0.03 -0.04 13 1 0.12 0.08 0.08 0.45 -0.21 -0.01 0.45 -0.22 -0.01 14 1 0.06 0.05 0.08 0.01 -0.24 0.43 0.01 -0.24 0.42 15 6 0.02 0.12 0.03 -0.01 0.01 -0.02 0.00 0.02 -0.01 16 1 0.07 -0.25 0.27 0.00 -0.05 0.01 0.00 -0.01 0.01 17 6 0.02 -0.12 0.03 0.01 0.01 0.02 0.00 -0.02 -0.01 18 1 0.07 0.25 0.27 0.00 -0.05 -0.01 0.00 0.01 0.01 19 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.01 23 1 0.01 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 -0.03 49 50 51 A A A Frequencies -- 1558.5488 1565.1604 1606.7308 Red. masses -- 1.1612 3.6996 3.9084 Frc consts -- 1.6618 5.3398 5.9448 IR Inten -- 11.4388 9.1843 1.7507 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.04 -0.09 0.11 -0.09 0.09 -0.22 2 6 0.01 0.02 0.02 0.04 0.09 0.11 0.09 0.09 0.22 3 6 -0.01 0.02 0.00 0.01 0.18 0.02 0.01 0.00 0.00 4 1 0.00 0.00 -0.02 -0.13 -0.08 -0.17 -0.02 0.01 0.02 5 6 -0.01 -0.02 0.00 0.01 -0.18 0.02 -0.01 0.00 0.00 6 1 0.00 0.00 -0.02 -0.13 0.08 -0.17 0.02 0.01 -0.02 7 1 -0.01 0.02 0.00 -0.03 0.10 0.01 -0.15 0.11 -0.25 8 1 -0.01 -0.02 0.00 -0.03 -0.10 0.01 0.15 0.11 0.25 9 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.02 -0.01 -0.03 10 1 -0.06 0.00 -0.01 -0.27 0.02 -0.07 -0.20 0.00 -0.07 11 1 -0.01 -0.01 -0.05 -0.06 0.00 -0.22 -0.03 -0.05 -0.12 12 6 0.00 0.00 0.00 0.01 0.03 0.01 0.02 -0.01 0.03 13 1 -0.06 0.00 -0.01 -0.27 -0.02 -0.08 0.20 0.00 0.07 14 1 -0.01 0.01 -0.05 -0.06 0.00 -0.22 0.03 -0.05 0.12 15 6 0.00 0.04 -0.02 -0.02 0.23 -0.11 0.07 -0.12 0.22 16 1 0.00 -0.04 0.03 0.01 -0.20 0.16 0.01 0.45 -0.09 17 6 0.00 -0.04 -0.02 -0.02 -0.23 -0.11 -0.07 -0.12 -0.22 18 1 0.00 0.04 0.03 0.01 0.20 0.16 -0.01 0.45 0.09 19 8 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 21 6 0.08 0.00 0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 22 1 -0.66 0.00 0.20 0.34 0.00 -0.09 0.00 0.00 0.00 23 1 -0.38 0.00 -0.58 0.18 0.00 0.27 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2952.6499 3014.8061 3030.0738 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5057 5.6815 5.7371 IR Inten -- 202.8177 36.2558 74.7253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 10 1 0.00 0.00 0.00 0.09 -0.14 -0.39 -0.10 0.16 0.43 11 1 -0.01 0.00 0.00 -0.52 -0.17 0.15 0.48 0.16 -0.14 12 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 13 1 0.00 0.00 0.00 -0.09 -0.14 0.39 -0.10 -0.16 0.43 14 1 -0.01 0.00 0.00 0.52 -0.17 -0.15 0.48 -0.16 -0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 0.01 55 56 57 A A A Frequencies -- 3033.9474 3058.2049 3095.8644 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0811 6.1878 IR Inten -- 2.6017 52.0556 40.0191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 1 -0.10 0.20 0.52 -0.09 0.19 0.48 0.00 0.00 0.00 11 1 -0.38 -0.14 0.09 -0.43 -0.15 0.11 0.00 0.00 0.00 12 6 -0.04 0.00 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 13 1 0.10 0.20 -0.52 -0.09 -0.19 0.48 0.00 0.00 0.00 14 1 0.39 -0.14 -0.09 -0.43 0.15 0.11 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3158.4349 3161.3399 3181.0519 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4063 6.5056 IR Inten -- 16.7110 2.0163 26.5455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.63 0.03 -0.09 0.67 0.03 -0.04 0.30 0.02 8 1 0.08 0.63 -0.03 -0.09 -0.67 0.03 0.04 0.30 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 11 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 14 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 16 1 -0.12 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 17 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 18 1 0.12 -0.16 0.24 0.08 -0.10 0.16 -0.26 0.31 -0.49 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3196.8049 3234.7571 3254.3673 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7142 6.8815 IR Inten -- 22.7684 0.1549 7.2771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 4 1 0.00 0.00 0.00 -0.21 0.43 -0.52 0.21 -0.44 0.51 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 6 1 0.00 0.00 0.00 0.21 0.43 0.52 0.21 0.44 0.51 7 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.03 0.20 -0.01 0.00 0.01 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 923.276631805.607851945.22852 X 0.99964 0.00000 0.02682 Y 0.00000 1.00000 0.00000 Z -0.02682 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09381 0.04797 0.04453 Rotational constants (GHZ): 1.95471 0.99952 0.92778 1 imaginary frequencies ignored. Zero-point vibrational energy 506373.5 (Joules/Mol) 121.02618 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.25 157.64 189.93 233.89 240.43 (Kelvin) 335.28 381.73 563.35 759.50 789.66 838.21 858.74 1008.89 1070.95 1119.00 1174.76 1176.34 1199.29 1216.87 1246.07 1328.16 1380.92 1382.41 1395.79 1448.91 1460.55 1471.05 1502.69 1537.89 1550.89 1593.36 1665.96 1700.05 1705.58 1721.63 1735.56 1761.68 1843.04 1871.66 1893.09 1955.81 2009.16 2089.20 2094.83 2123.05 2159.15 2191.10 2242.40 2251.91 2311.72 4248.20 4337.63 4359.59 4365.17 4400.07 4454.25 4544.28 4548.46 4576.82 4599.48 4654.09 4682.30 Zero-point correction= 0.192867 (Hartree/Particle) Thermal correction to Energy= 0.202370 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157854 Sum of electronic and zero-point Energies= -500.315516 Sum of electronic and thermal Energies= -500.306014 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350530 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.784 95.679 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.563 Vibrational 125.211 30.823 25.149 Vibration 1 0.598 1.970 4.263 Vibration 2 0.606 1.942 3.277 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.468 Vibration 6 0.654 1.790 1.855 Vibration 7 0.671 1.737 1.627 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.246910D-72 -72.607461 -167.184857 Total V=0 0.127420D+17 16.105237 37.083678 Vib (Bot) 0.519577D-86 -86.284350 -198.677057 Vib (Bot) 1 0.311705D+01 0.493744 1.136888 Vib (Bot) 2 0.186952D+01 0.271730 0.625682 Vib (Bot) 3 0.154357D+01 0.188528 0.434101 Vib (Bot) 4 0.124263D+01 0.094342 0.217231 Vib (Bot) 5 0.120708D+01 0.081735 0.188203 Vib (Bot) 6 0.844076D+00 -0.073618 -0.169513 Vib (Bot) 7 0.730137D+00 -0.136595 -0.314523 Vib (Bot) 8 0.458012D+00 -0.339123 -0.780859 Vib (Bot) 9 0.303565D+00 -0.517748 -1.192160 Vib (Bot) 10 0.286252D+00 -0.543252 -1.250884 Vib (Bot) 11 0.260885D+00 -0.583552 -1.343677 Vib (Bot) 12 0.250987D+00 -0.600349 -1.382354 Vib (V=0) 0.268132D+03 2.428348 5.591478 Vib (V=0) 1 0.365690D+01 0.563113 1.296616 Vib (V=0) 2 0.243523D+01 0.386539 0.890040 Vib (V=0) 3 0.212254D+01 0.326855 0.752611 Vib (V=0) 4 0.183945D+01 0.264689 0.609468 Vib (V=0) 5 0.180654D+01 0.256847 0.591412 Vib (V=0) 6 0.148105D+01 0.170571 0.392753 Vib (V=0) 7 0.138493D+01 0.141428 0.325649 Vib (V=0) 8 0.117807D+01 0.071170 0.163875 Vib (V=0) 9 0.108494D+01 0.035405 0.081522 Vib (V=0) 10 0.107614D+01 0.031870 0.073383 Vib (V=0) 11 0.106397D+01 0.026929 0.062006 Vib (V=0) 12 0.105946D+01 0.025084 0.057759 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644628D+06 5.809309 13.376429 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000365 -0.000000599 0.000000931 2 6 0.000003546 0.000001289 0.000000581 3 6 -0.000002966 -0.000007329 0.000002164 4 1 -0.000001008 0.000000788 -0.000000544 5 6 -0.000009709 0.000010185 0.000002451 6 1 -0.000000381 0.000000145 0.000000868 7 1 0.000000184 0.000000095 0.000000027 8 1 0.000001442 -0.000000291 0.000000980 9 6 -0.000000541 -0.000002232 -0.000001762 10 1 -0.000001388 -0.000000780 -0.000001384 11 1 0.000000046 -0.000000517 -0.000001847 12 6 0.000000204 0.000002921 -0.000001525 13 1 -0.000000881 0.000000675 -0.000001404 14 1 -0.000000116 0.000000522 -0.000000935 15 6 -0.000000157 0.000000361 -0.000000922 16 1 0.000001127 -0.000000022 0.000000075 17 6 -0.000002109 -0.000001194 -0.000001287 18 1 0.000000981 -0.000000361 -0.000000120 19 8 0.000001957 -0.000007629 0.000001043 20 8 0.000006974 0.000001055 -0.000002551 21 6 0.000000805 0.000002048 0.000000554 22 1 0.000002091 -0.000000459 0.000002051 23 1 0.000000263 0.000001328 0.000002557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010185 RMS 0.000002631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009174 RMS 0.000001407 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03069 0.00063 0.00200 0.00348 0.00458 Eigenvalues --- 0.01306 0.01322 0.01421 0.01616 0.01933 Eigenvalues --- 0.02124 0.02344 0.02520 0.02918 0.02963 Eigenvalues --- 0.03461 0.03960 0.04147 0.04427 0.04586 Eigenvalues --- 0.04933 0.05189 0.05338 0.05378 0.07061 Eigenvalues --- 0.07243 0.08107 0.08282 0.08309 0.09003 Eigenvalues --- 0.09824 0.10302 0.10534 0.11527 0.11667 Eigenvalues --- 0.11768 0.13195 0.14208 0.18121 0.19393 Eigenvalues --- 0.24391 0.25448 0.26694 0.27826 0.28227 Eigenvalues --- 0.31134 0.31985 0.32367 0.32919 0.33150 Eigenvalues --- 0.33165 0.33535 0.34474 0.35340 0.35347 Eigenvalues --- 0.35768 0.35907 0.36978 0.36984 0.40508 Eigenvalues --- 0.42293 0.43282 0.44125 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D59 1 -0.56957 -0.56948 -0.17246 0.17244 0.15232 D63 D47 D24 D42 D16 1 -0.15231 -0.12040 0.12039 0.11463 -0.11462 Angle between quadratic step and forces= 81.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014731 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34172 0.00000 0.00000 -0.00015 -0.00015 4.34157 R2 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R3 2.86171 0.00000 0.00000 0.00001 0.00001 2.86172 R4 2.61366 0.00000 0.00000 0.00001 0.00001 2.61367 R5 4.34146 0.00000 0.00000 0.00011 0.00011 4.34157 R6 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R7 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R8 2.61366 0.00000 0.00000 0.00000 0.00000 2.61367 R9 2.04264 0.00000 0.00000 0.00000 0.00000 2.04265 R10 2.61514 0.00001 0.00000 0.00002 0.00002 2.61517 R11 2.63208 0.00000 0.00000 0.00000 0.00000 2.63208 R12 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R13 2.63213 -0.00001 0.00000 -0.00005 -0.00005 2.63208 R14 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R15 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R16 2.94252 0.00000 0.00000 -0.00001 -0.00001 2.94251 R17 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R18 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.66572 0.00000 0.00000 -0.00001 -0.00001 2.66572 R21 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R22 2.68507 0.00000 0.00000 0.00001 0.00001 2.68508 R23 2.68507 0.00000 0.00000 0.00001 0.00001 2.68508 R24 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R25 2.08770 0.00000 0.00000 -0.00001 -0.00001 2.08770 A1 1.73707 0.00000 0.00000 0.00001 0.00001 1.73708 A2 1.64496 0.00000 0.00000 0.00007 0.00007 1.64503 A3 1.69927 0.00000 0.00000 0.00002 0.00002 1.69929 A4 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A5 2.07653 0.00000 0.00000 -0.00001 -0.00001 2.07652 A6 2.10509 0.00000 0.00000 -0.00003 -0.00003 2.10505 A7 1.73705 0.00000 0.00000 0.00003 0.00003 1.73708 A8 1.64507 0.00000 0.00000 -0.00004 -0.00004 1.64503 A9 1.69936 0.00000 0.00000 -0.00007 -0.00007 1.69929 A10 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A11 2.07652 0.00000 0.00000 -0.00001 -0.00001 2.07652 A12 2.10501 0.00000 0.00000 0.00004 0.00004 2.10505 A13 1.54494 0.00000 0.00000 0.00011 0.00011 1.54505 A14 1.86853 0.00000 0.00000 0.00003 0.00003 1.86856 A15 1.78660 0.00000 0.00000 -0.00005 -0.00005 1.78655 A16 2.21783 0.00000 0.00000 -0.00005 -0.00005 2.21779 A17 2.03566 0.00000 0.00000 -0.00001 -0.00001 2.03565 A18 1.90140 0.00000 0.00000 0.00001 0.00001 1.90140 A19 1.86859 0.00000 0.00000 -0.00003 -0.00003 1.86856 A20 1.54509 0.00000 0.00000 -0.00004 -0.00004 1.54505 A21 1.78654 0.00000 0.00000 0.00001 0.00001 1.78655 A22 2.21778 0.00000 0.00000 0.00001 0.00001 2.21779 A23 1.90139 0.00000 0.00000 0.00001 0.00001 1.90140 A24 2.03564 0.00000 0.00000 0.00001 0.00001 2.03565 A25 1.92308 0.00000 0.00000 -0.00001 -0.00001 1.92307 A26 1.88513 0.00000 0.00000 0.00002 0.00002 1.88515 A27 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A28 1.83810 0.00000 0.00000 -0.00001 -0.00001 1.83810 A29 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A30 1.90576 0.00000 0.00000 0.00000 0.00000 1.90575 A31 1.96914 0.00000 0.00000 0.00001 0.00001 1.96915 A32 1.92306 0.00000 0.00000 0.00001 0.00001 1.92307 A33 1.88517 0.00000 0.00000 -0.00002 -0.00002 1.88515 A34 1.93716 0.00000 0.00000 -0.00001 -0.00001 1.93715 A35 1.90576 0.00000 0.00000 0.00000 0.00000 1.90575 A36 1.83808 0.00000 0.00000 0.00001 0.00001 1.83810 A37 2.09655 0.00000 0.00000 0.00001 0.00001 2.09656 A38 2.06881 0.00000 0.00000 -0.00001 -0.00001 2.06879 A39 2.09084 0.00000 0.00000 0.00001 0.00001 2.09085 A40 2.06878 0.00000 0.00000 0.00001 0.00001 2.06879 A41 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09656 A42 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A43 1.84817 -0.00001 0.00000 0.00002 0.00002 1.84818 A44 1.84816 0.00000 0.00000 0.00003 0.00003 1.84818 A45 1.87197 0.00000 0.00000 0.00002 0.00002 1.87199 A46 1.91297 0.00000 0.00000 -0.00001 -0.00001 1.91297 A47 1.91838 0.00000 0.00000 0.00001 0.00001 1.91839 A48 1.91298 0.00000 0.00000 -0.00001 -0.00001 1.91297 A49 1.91840 0.00000 0.00000 -0.00001 -0.00001 1.91839 A50 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 D1 -0.92954 0.00000 0.00000 -0.00012 -0.00012 -0.92966 D2 3.11048 0.00000 0.00000 -0.00012 -0.00012 3.11036 D3 1.11187 0.00000 0.00000 -0.00011 -0.00011 1.11176 D4 1.11663 0.00000 0.00000 -0.00010 -0.00010 1.11653 D5 -1.12654 0.00000 0.00000 -0.00010 -0.00010 -1.12664 D6 -3.12514 0.00000 0.00000 -0.00009 -0.00009 -3.12524 D7 -3.04366 0.00000 0.00000 -0.00012 -0.00012 -3.04378 D8 0.99636 0.00000 0.00000 -0.00011 -0.00011 0.99624 D9 -1.00225 0.00000 0.00000 -0.00011 -0.00011 -1.00236 D10 1.21287 0.00000 0.00000 -0.00015 -0.00015 1.21271 D11 -0.96295 0.00000 0.00000 -0.00015 -0.00015 -0.96311 D12 -2.96215 0.00000 0.00000 -0.00017 -0.00017 -2.96232 D13 3.00628 0.00000 0.00000 -0.00011 -0.00011 3.00618 D14 0.83046 0.00000 0.00000 -0.00010 -0.00010 0.83036 D15 -1.16874 0.00000 0.00000 -0.00012 -0.00012 -1.16885 D16 -0.55239 0.00000 0.00000 -0.00022 -0.00022 -0.55261 D17 -2.72821 0.00000 0.00000 -0.00021 -0.00021 -2.72843 D18 1.55577 0.00000 0.00000 -0.00023 -0.00023 1.55554 D19 1.74202 0.00000 0.00000 -0.00003 -0.00003 1.74199 D20 -1.15162 0.00000 0.00000 -0.00004 -0.00004 -1.15166 D21 -0.09418 0.00000 0.00000 -0.00006 -0.00006 -0.09424 D22 -2.98782 0.00000 0.00000 -0.00007 -0.00007 -2.98789 D23 -2.80639 0.00000 0.00000 0.00005 0.00005 -2.80633 D24 0.58316 0.00000 0.00000 0.00004 0.00004 0.58320 D25 -3.11024 0.00000 0.00000 -0.00012 -0.00012 -3.11036 D26 0.92977 0.00000 0.00000 -0.00011 -0.00011 0.92966 D27 -1.11165 0.00000 0.00000 -0.00011 -0.00011 -1.11176 D28 1.12675 0.00000 0.00000 -0.00011 -0.00011 1.12664 D29 -1.11643 0.00000 0.00000 -0.00010 -0.00010 -1.11653 D30 3.12534 0.00000 0.00000 -0.00011 -0.00011 3.12524 D31 -0.99611 0.00000 0.00000 -0.00014 -0.00014 -0.99624 D32 3.04390 0.00000 0.00000 -0.00013 -0.00013 3.04378 D33 1.00249 0.00000 0.00000 -0.00013 -0.00013 1.00236 D34 0.96326 0.00000 0.00000 -0.00016 -0.00016 0.96311 D35 2.96248 0.00000 0.00000 -0.00016 -0.00016 2.96232 D36 -1.21257 0.00000 0.00000 -0.00014 -0.00014 -1.21271 D37 -0.83019 0.00000 0.00000 -0.00017 -0.00017 -0.83036 D38 1.16903 0.00000 0.00000 -0.00017 -0.00017 1.16886 D39 -3.00602 0.00000 0.00000 -0.00016 -0.00016 -3.00618 D40 2.72868 0.00000 0.00000 -0.00025 -0.00025 2.72843 D41 -1.55529 0.00000 0.00000 -0.00025 -0.00025 -1.55555 D42 0.55285 0.00000 0.00000 -0.00024 -0.00024 0.55261 D43 1.15167 0.00000 0.00000 -0.00001 -0.00001 1.15166 D44 -1.74197 0.00000 0.00000 -0.00002 -0.00002 -1.74199 D45 2.98791 0.00000 0.00000 -0.00001 -0.00001 2.98789 D46 0.09427 0.00000 0.00000 -0.00003 -0.00003 0.09424 D47 -0.58327 0.00000 0.00000 0.00007 0.00007 -0.58320 D48 2.80628 0.00000 0.00000 0.00006 0.00006 2.80633 D49 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D50 1.77013 0.00000 0.00000 0.00008 0.00008 1.77021 D51 -1.92007 0.00000 0.00000 0.00014 0.00014 -1.91993 D52 -1.77021 0.00000 0.00000 0.00000 0.00000 -1.77021 D53 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D54 2.59305 0.00000 0.00000 -0.00001 -0.00001 2.59305 D55 1.91983 0.00000 0.00000 0.00010 0.00010 1.91993 D56 -2.59308 0.00000 0.00000 0.00003 0.00003 -2.59305 D57 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D58 2.16015 0.00000 0.00000 -0.00021 -0.00021 2.15993 D59 -2.47182 0.00000 0.00000 -0.00011 -0.00011 -2.47194 D60 0.18573 0.00000 0.00000 -0.00022 -0.00022 0.18551 D61 -2.16002 0.00000 0.00000 0.00008 0.00008 -2.15993 D62 -0.18557 0.00000 0.00000 0.00006 0.00006 -0.18551 D63 2.47182 0.00000 0.00000 0.00012 0.00012 2.47194 D64 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D65 2.16781 0.00000 0.00000 0.00030 0.00030 2.16811 D66 -2.09667 0.00000 0.00000 0.00031 0.00031 -2.09636 D67 -2.16841 0.00000 0.00000 0.00031 0.00031 -2.16811 D68 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D69 2.01839 0.00000 0.00000 0.00033 0.00033 2.01872 D70 2.09604 0.00000 0.00000 0.00032 0.00032 2.09636 D71 -2.01905 0.00000 0.00000 0.00033 0.00033 -2.01872 D72 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D73 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D74 2.89445 0.00000 0.00000 0.00004 0.00004 2.89449 D75 -2.89450 0.00000 0.00000 0.00001 0.00001 -2.89449 D76 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D77 -0.29886 0.00000 0.00000 0.00026 0.00026 -0.29860 D78 -2.37444 0.00000 0.00000 0.00026 0.00026 -2.37418 D79 1.78624 0.00000 0.00000 0.00026 0.00026 1.78650 D80 0.29880 0.00000 0.00000 -0.00020 -0.00020 0.29860 D81 2.37437 0.00000 0.00000 -0.00020 -0.00020 2.37418 D82 -1.78628 0.00000 0.00000 -0.00021 -0.00021 -1.78650 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-2.077696D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2975 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5144 -DE/DX = 0.0 ! ! R4 R(1,15) 1.3831 -DE/DX = 0.0 ! ! R5 R(2,5) 2.2974 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0883 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5144 -DE/DX = 0.0 ! ! R8 R(2,17) 1.3831 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0809 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3839 -DE/DX = 0.0 ! ! R11 R(3,19) 1.3928 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0809 -DE/DX = 0.0 ! ! R13 R(5,20) 1.3929 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0975 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0978 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5571 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0975 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0978 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0863 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4106 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0863 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4209 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4209 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0938 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1048 -DE/DX = 0.0 ! ! A1 A(3,1,8) 99.5267 -DE/DX = 0.0 ! ! A2 A(3,1,12) 94.2493 -DE/DX = 0.0 ! ! A3 A(3,1,15) 97.361 -DE/DX = 0.0 ! ! A4 A(8,1,12) 115.9671 -DE/DX = 0.0 ! ! A5 A(8,1,15) 118.9763 -DE/DX = 0.0 ! ! A6 A(12,1,15) 120.6125 -DE/DX = 0.0 ! ! A7 A(5,2,7) 99.5256 -DE/DX = 0.0 ! ! A8 A(5,2,9) 94.2553 -DE/DX = 0.0 ! ! A9 A(5,2,17) 97.3661 -DE/DX = 0.0 ! ! A10 A(7,2,9) 115.9671 -DE/DX = 0.0 ! ! A11 A(7,2,17) 118.9761 -DE/DX = 0.0 ! ! A12 A(9,2,17) 120.6084 -DE/DX = 0.0 ! ! A13 A(1,3,4) 88.5184 -DE/DX = 0.0 ! ! A14 A(1,3,5) 107.0591 -DE/DX = 0.0 ! ! A15 A(1,3,19) 102.3647 -DE/DX = 0.0 ! ! A16 A(4,3,5) 127.0724 -DE/DX = 0.0 ! ! A17 A(4,3,19) 116.635 -DE/DX = 0.0 ! ! A18 A(5,3,19) 108.9419 -DE/DX = 0.0 ! ! A19 A(2,5,3) 107.0621 -DE/DX = 0.0 ! ! A20 A(2,5,6) 88.527 -DE/DX = 0.0 ! ! A21 A(2,5,20) 102.3613 -DE/DX = 0.0 ! ! A22 A(3,5,6) 127.0693 -DE/DX = 0.0 ! ! A23 A(3,5,20) 108.9416 -DE/DX = 0.0 ! ! A24 A(6,5,20) 116.6335 -DE/DX = 0.0 ! ! A25 A(2,9,10) 110.1844 -DE/DX = 0.0 ! ! A26 A(2,9,11) 108.0099 -DE/DX = 0.0 ! ! A27 A(2,9,12) 112.8242 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.3155 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.9906 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.1917 -DE/DX = 0.0 ! ! A31 A(1,12,9) 112.8237 -DE/DX = 0.0 ! ! A32 A(1,12,13) 110.1832 -DE/DX = 0.0 ! ! A33 A(1,12,14) 108.0122 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.991 -DE/DX = 0.0 ! ! A35 A(9,12,14) 109.1918 -DE/DX = 0.0 ! ! A36 A(13,12,14) 105.3143 -DE/DX = 0.0 ! ! A37 A(1,15,16) 120.1233 -DE/DX = 0.0 ! ! A38 A(1,15,17) 118.5338 -DE/DX = 0.0 ! ! A39 A(16,15,17) 119.7964 -DE/DX = 0.0 ! ! A40 A(2,17,15) 118.5324 -DE/DX = 0.0 ! ! A41 A(2,17,18) 120.1244 -DE/DX = 0.0 ! ! A42 A(15,17,18) 119.7967 -DE/DX = 0.0 ! ! A43 A(3,19,21) 105.8922 -DE/DX = 0.0 ! ! A44 A(5,20,21) 105.8917 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2558 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.6053 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.9151 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.6054 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.9162 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.4837 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -53.2587 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.2174 -DE/DX = 0.0 ! ! D3 D(8,1,3,19) 63.7056 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 63.9782 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -64.5457 -DE/DX = 0.0 ! ! D6 D(12,1,3,19) -179.0575 -DE/DX = 0.0 ! ! D7 D(15,1,3,4) -174.3889 -DE/DX = 0.0 ! ! D8 D(15,1,3,5) 57.0872 -DE/DX = 0.0 ! ! D9 D(15,1,3,19) -57.4246 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 69.4921 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -55.1732 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -169.7189 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) 172.2472 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 47.582 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -66.9638 -DE/DX = 0.0 ! ! D16 D(15,1,12,9) -31.6499 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) -156.3151 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) 89.1391 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) 99.8104 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -65.9831 -DE/DX = 0.0 ! ! D21 D(8,1,15,16) -5.3962 -DE/DX = 0.0 ! ! D22 D(8,1,15,17) -171.1896 -DE/DX = 0.0 ! ! D23 D(12,1,15,16) -160.7941 -DE/DX = 0.0 ! ! D24 D(12,1,15,17) 33.4124 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -178.2039 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 53.2716 -DE/DX = 0.0 ! ! D27 D(7,2,5,20) -63.6928 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 64.558 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -63.9665 -DE/DX = 0.0 ! ! D30 D(9,2,5,20) 179.069 -DE/DX = 0.0 ! ! D31 D(17,2,5,3) -57.0727 -DE/DX = 0.0 ! ! D32 D(17,2,5,6) 174.4028 -DE/DX = 0.0 ! ! D33 D(17,2,5,20) 57.4383 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 55.1909 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 169.7374 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -69.475 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -47.5662 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 66.9803 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) -172.232 -DE/DX = 0.0 ! ! D40 D(17,2,9,10) 156.3419 -DE/DX = 0.0 ! ! D41 D(17,2,9,11) -89.1116 -DE/DX = 0.0 ! ! D42 D(17,2,9,12) 31.676 -DE/DX = 0.0 ! ! D43 D(5,2,17,15) 65.986 -DE/DX = 0.0 ! ! D44 D(5,2,17,18) -99.8073 -DE/DX = 0.0 ! ! D45 D(7,2,17,15) 171.1944 -DE/DX = 0.0 ! ! D46 D(7,2,17,18) 5.4011 -DE/DX = 0.0 ! ! D47 D(9,2,17,15) -33.4189 -DE/DX = 0.0 ! ! D48 D(9,2,17,18) 160.7878 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) -0.0084 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) 101.4211 -DE/DX = 0.0 ! ! D51 D(1,3,5,20) -110.0121 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) -101.4253 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) 0.0042 -DE/DX = 0.0 ! ! D54 D(4,3,5,20) 148.571 -DE/DX = 0.0 ! ! D55 D(19,3,5,2) 109.998 -DE/DX = 0.0 ! ! D56 D(19,3,5,6) -148.5725 -DE/DX = 0.0 ! ! D57 D(19,3,5,20) -0.0057 -DE/DX = 0.0 ! ! D58 D(1,3,19,21) 123.7672 -DE/DX = 0.0 ! ! D59 D(4,3,19,21) -141.6251 -DE/DX = 0.0 ! ! D60 D(5,3,19,21) 10.6413 -DE/DX = 0.0 ! ! D61 D(2,5,20,21) -123.7598 -DE/DX = 0.0 ! ! D62 D(3,5,20,21) -10.6323 -DE/DX = 0.0 ! ! D63 D(6,5,20,21) 141.6248 -DE/DX = 0.0 ! ! D64 D(2,9,12,1) -0.0166 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 124.2062 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -120.1303 -DE/DX = 0.0 ! ! D67 D(10,9,12,1) -124.241 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) -0.0182 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 115.6453 -DE/DX = 0.0 ! ! D70 D(11,9,12,1) 120.0943 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -115.6828 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) -0.0193 -DE/DX = 0.0 ! ! D73 D(1,15,17,2) -0.0014 -DE/DX = 0.0 ! ! D74 D(1,15,17,18) 165.8397 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -165.8425 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0014 -DE/DX = 0.0 ! ! D77 D(3,19,21,20) -17.1233 -DE/DX = 0.0 ! ! D78 D(3,19,21,22) -136.0453 -DE/DX = 0.0 ! ! D79 D(3,19,21,23) 102.3437 -DE/DX = 0.0 ! ! D80 D(5,20,21,19) 17.1198 -DE/DX = 0.0 ! ! D81 D(5,20,21,22) 136.0416 -DE/DX = 0.0 ! ! 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0256|||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 16 minutes 2.0 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 16:51:11 2017.